Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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 -7.17251 0.4038 -0.41895 C -5.89101 0.65615 -0.78037 C -4.81539 0.87583 0.29963 C -4.36215 2.30283 -0.06074 C -5.28035 2.57873 -1.26588 C -6.15242 3.61544 -1.22999 H -7.91986 0.25116 -1.16933 H -5.62653 0.70274 -1.81612 H -5.22977 1.95189 -2.13157 H -6.203 4.24227 -0.3643 H -6.79039 3.80713 -2.06733 H -7.43699 0.35721 0.61681 H -4.01509 0.17102 0.21217 H -5.22729 0.82721 1.28597 H -4.54031 2.99011 0.73977 H -3.32811 2.33391 -0.33403 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.19715 2.2336 -0.03764 C -5.0859 2.48959 -1.26898 C -5.82252 3.62431 -1.34885 C -7.22438 0.67064 -0.19837 C -5.92509 0.72144 -0.58027 C -4.82003 0.92122 0.47354 H -3.16995 2.10639 -0.30886 H -5.1218 1.77155 -2.06145 H -5.66705 0.62274 -1.61398 H -5.22509 1.03089 1.45782 H -4.11404 0.11722 0.46593 H -4.281 3.02006 0.68302 H -6.44003 3.80218 -2.20439 H -5.78662 4.34235 -0.55637 H -7.48243 0.76934 0.83535 H -7.99219 0.53183 -0.93056 Iteration 1 RMS(Cart)= 0.10374463 RMS(Int)= 0.52720560 Iteration 2 RMS(Cart)= 0.05154774 RMS(Int)= 0.49432457 Iteration 3 RMS(Cart)= 0.05501274 RMS(Int)= 0.47403449 Iteration 4 RMS(Cart)= 0.06310638 RMS(Int)= 0.46158111 Iteration 5 RMS(Cart)= 0.05465664 RMS(Int)= 0.45471579 Iteration 6 RMS(Cart)= 0.04687778 RMS(Int)= 0.45181545 Iteration 7 RMS(Cart)= 0.01859279 RMS(Int)= 0.45130441 Iteration 8 RMS(Cart)= 0.00043547 RMS(Int)= 0.45115503 Iteration 9 RMS(Cart)= 0.00008909 RMS(Int)= 0.45108707 Iteration 10 RMS(Cart)= 0.00003988 RMS(Int)= 0.45105685 Iteration 11 RMS(Cart)= 0.00001769 RMS(Int)= 0.45104339 Iteration 12 RMS(Cart)= 0.00000786 RMS(Int)= 0.45103740 Iteration 13 RMS(Cart)= 0.00000350 RMS(Int)= 0.45103473 Iteration 14 RMS(Cart)= 0.00000156 RMS(Int)= 0.45103354 Iteration 15 RMS(Cart)= 0.00000070 RMS(Int)= 0.45103301 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.45103277 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.45103266 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.45103262 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.45103259 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.45103258 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.45103258 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.45103258 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.45103258 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.45103258 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.7233 0.1746 0.1624 0.9300 2 6.5497 4.7287 -1.8198 -1.8211 1.0007 3 2.0220 2.0220 0.0000 0.0000 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.7238 -0.1746 -0.1864 1.0674 6 2.0220 2.0220 0.0000 0.0000 7 2.9102 4.7311 1.8198 1.8209 1.0006 8 2.0220 2.0220 0.0000 0.0000 9 2.0220 2.0220 0.0000 0.0000 10 2.9102 2.7469 -0.1746 -0.1632 0.9349 11 2.0220 2.0220 0.0000 0.0000 12 2.0220 2.0220 0.0000 0.0000 13 2.5610 2.7483 0.1746 0.1873 1.0726 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 1.0318 1.3949 0.3568 0.3631 1.0177 18 2.0944 2.0715 -0.0717 -0.0229 0.3191 19 2.0944 2.0522 -0.0717 -0.0422 0.5880 20 1.7453 1.8407 0.1028 0.0953 0.9270 21 1.9173 2.0249 0.0169 0.1076 6.3834 22 2.0944 1.9862 -0.0919 -0.1082 1.1776 23 2.0944 2.0904 0.0000 -0.0040 24 2.0944 2.0996 0.0000 0.0052 25 2.0944 2.0918 0.0000 -0.0026 26 1.7453 1.3949 -0.3568 -0.3504 0.9823 27 1.9510 2.0799 0.0717 0.1288 1.7972 28 1.9510 2.0601 0.0717 0.1091 1.5219 29 1.9510 1.8476 -0.1028 -0.1034 1.0059 30 1.9510 1.9128 -0.0169 -0.0382 2.2664 31 1.9106 2.0279 0.0919 0.1172 1.2760 32 1.7453 1.3905 -0.3568 -0.3548 0.9947 33 1.9510 1.8345 -0.0169 -0.1165 6.9156 34 1.9510 1.8261 -0.1028 -0.1249 1.2146 35 1.9510 2.0662 0.0717 0.1152 1.6070 36 1.9510 2.0881 0.0717 0.1371 1.9120 37 1.9106 2.0602 0.0919 0.1496 1.6283 38 2.0944 2.0975 0.0000 0.0031 39 2.0944 2.0956 0.0000 0.0012 40 2.0944 2.0889 0.0000 -0.0055 41 1.0318 1.3914 0.3568 0.3596 1.0080 42 1.9173 1.9405 0.0169 0.0232 1.3748 43 1.7453 1.8222 0.1028 0.0769 0.7474 44 2.0944 2.0599 -0.0717 -0.0345 0.4808 45 2.0944 2.0809 -0.0717 -0.0135 0.1889 46 2.0944 2.0278 -0.0919 -0.0666 0.7251 47 1.6827 1.8940 0.2059 0.2113 1.0263 48 -1.4589 -1.3046 0.2059 0.1543 0.7494 49 -3.1416 -2.6054 0.5100 0.5362 1.0513 50 0.0000 0.4792 0.5100 0.4792 0.9395 51 0.0000 -0.0991 0.0136 -0.0991 -7.2927 52 3.1416 2.9855 -3.1280 -0.1561 0.0499 53 0.0000 -0.0014 0.0000 -0.0014 54 -1.9861 -2.0299 -0.0406 -0.0438 1.0787 55 2.0784 2.0538 -0.0056 -0.0246 56 -2.0785 -2.0465 0.0056 0.0319 57 2.2186 2.2082 -0.0349 -0.0104 0.2979 58 0.0000 0.0087 0.0000 0.0087 59 1.9861 2.0212 0.0406 0.0351 0.8656 60 0.0000 -0.0072 0.0000 -0.0072 61 -2.2186 -2.2067 0.0349 0.0119 0.3406 62 -2.0944 -1.8937 0.2059 0.2007 0.9751 63 2.1216 2.5983 0.5100 0.4768 0.9348 64 -0.0272 -0.0273 0.0136 -0.0001 -0.0101 65 1.0472 1.3047 0.2059 0.2575 1.2508 66 -1.0200 -0.4865 0.5100 0.5335 1.0461 67 3.1144 -3.1121 0.0136 -6.2266 -458.3524 68 0.0000 0.0006 0.0000 0.0006 69 2.0672 2.0396 -0.0406 -0.0276 0.6805 70 -2.0672 -2.0617 -0.0056 0.0055 71 2.0672 2.0540 0.0056 -0.0133 72 -2.1487 -2.1902 -0.0349 -0.0414 1.1855 73 0.0000 -0.0083 0.0000 -0.0083 74 -2.0672 -2.0297 0.0406 0.0375 0.9255 75 0.0000 0.0094 0.0000 0.0094 76 2.1487 2.1912 0.0349 0.0425 1.2156 77 2.0944 1.8806 -0.2059 -0.2138 1.0385 78 -1.0472 -1.2083 -0.2059 -0.1611 0.7828 79 0.0272 0.1058 -0.0136 0.0786 -5.7875 80 -3.1144 -2.9832 3.1280 0.1313 0.0420 81 -2.1216 -2.6390 -0.5100 -0.5174 1.0145 82 1.0200 0.5553 -0.5100 -0.4648 0.9113 83 -1.6827 -1.8808 -0.2059 -0.1982 0.9626 84 0.0000 0.0151 -0.0136 0.0151 -1.1126 85 3.1416 2.6422 -0.5100 -0.4994 0.9792 86 1.4589 1.2083 -0.2059 -0.2506 1.2174 87 3.1416 3.1043 -0.0136 -0.0373 2.7478 88 0.0000 -0.5519 -0.5100 -0.5519 1.0821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4411 1.3552 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 2.5023 3.466 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4414 1.54 1.3552 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 2.5036 1.54 3.466 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.4536 1.54 1.3552 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4543 1.3552 1.54 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 79.9221 59.1189 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.689 120.0 111.7843 estimate D2E/DX2 ! ! A3 A(2,1,12) 117.5845 120.0 111.7843 estimate D2E/DX2 ! ! A4 A(6,1,7) 105.4623 100.0 111.7843 estimate D2E/DX2 ! ! A5 A(6,1,12) 116.0169 109.8531 111.7843 estimate D2E/DX2 ! ! A6 A(7,1,12) 113.8005 120.0 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.7736 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.2956 120.0 120.0 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.8503 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 79.9209 100.0 59.1189 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.1668 111.7843 120.0 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.0362 111.7843 120.0 estimate D2E/DX2 ! ! A13 A(4,3,13) 105.8575 111.7843 100.0 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.5959 111.7843 109.8531 estimate D2E/DX2 ! ! A15 A(13,3,14) 116.1887 109.4712 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 79.6688 100.0 59.1189 estimate D2E/DX2 ! ! A17 A(3,4,15) 105.1067 111.7843 109.8531 estimate D2E/DX2 ! ! A18 A(3,4,16) 104.6278 111.7843 100.0 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.3858 111.7843 120.0 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6384 111.7843 120.0 estimate D2E/DX2 ! ! A21 A(15,4,16) 118.0433 109.4712 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.1778 120.0 120.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 120.0676 120.0 120.0 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.6861 120.0 120.0 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.7224 59.1189 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 111.1807 109.8531 111.7843 estimate D2E/DX2 ! ! A27 A(1,6,11) 104.404 100.0 111.7843 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.0251 120.0 111.7843 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.224 120.0 111.7843 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.1829 120.0 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.5156 96.4102 120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.7509 -83.5898 -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -149.279 -180.0 -121.5567 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.4545 0.0 58.4433 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -5.6762 0.0 1.5567 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 171.0573 180.0 -178.4433 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.08 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -116.3023 -113.7953 -118.4433 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 117.6768 119.0864 118.4433 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -117.2561 -119.0864 -118.4433 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 126.5217 127.1182 123.1134 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.5008 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 115.8069 113.7953 118.4433 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.4154 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -126.4363 -127.1183 -123.1134 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.4988 -120.0 -96.4102 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 148.8731 121.5567 179.9999 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.5646 -1.5567 0.0 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 74.7529 60.0 83.5898 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -27.8752 -58.4433 -0.0001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -178.3128 178.4433 180.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0328 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.8618 118.4433 113.7953 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.1271 -118.4433 -119.0864 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.6838 118.4433 119.0864 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -125.4872 -123.1134 -127.1183 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.4761 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -116.2925 -118.4433 -113.7953 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.5365 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 125.5476 123.1134 127.1182 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 107.7509 120.0 96.4102 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -69.2328 -60.0 -83.5898 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 6.0614 1.5567 0.0 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -170.9224 -178.4433 180.0 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -151.2016 -121.5567 -180.0 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 31.8147 58.4433 0.0 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -107.7645 -96.4102 -120.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.866 0.0 -1.5567 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 151.385 179.9999 121.5567 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 69.2308 83.5898 60.0 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.8612 180.0 178.4433 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -31.6197 -0.0001 -58.4433 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 -7.184264 0.929777 -0.501615 2 6 0 -5.782105 0.697634 -0.740184 3 6 0 -4.903774 0.420159 0.368459 4 6 0 -4.147254 2.732574 -0.221786 5 6 0 -5.188480 2.536934 -1.217055 6 6 0 -6.452769 3.246343 -1.101567 7 1 0 -7.887430 0.647968 -1.257287 8 1 0 -5.400509 0.678747 -1.739648 9 1 0 -5.045945 1.833852 -2.010944 10 1 0 -6.579357 3.917276 -0.277720 11 1 0 -7.004509 3.478376 -1.988497 12 1 0 -7.545929 0.795482 0.496415 13 1 0 -4.054983 -0.213124 0.215469 14 1 0 -5.321799 0.419801 1.353423 15 1 0 -4.371510 3.327526 0.638820 16 1 0 -3.120569 2.618089 -0.500552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441130 0.000000 3 C 2.493466 1.441370 0.000000 4 C 3.542854 2.661289 2.503593 0.000000 5 C 2.660444 1.990684 2.660009 1.453613 0.000000 6 C 2.502300 2.660133 3.542270 2.520591 1.454313 7 H 1.070000 2.168468 3.405459 4.405311 3.294562 8 H 2.185755 1.070000 2.181221 2.844778 1.941885 9 H 2.769085 1.856812 2.771334 2.194638 1.070000 10 H 3.056336 3.348967 3.931279 2.705878 2.173070 11 H 2.956093 3.284065 4.395568 3.441133 2.186183 12 H 1.070000 2.156346 2.671745 3.977327 3.395026 13 H 3.407760 2.173869 1.070000 2.979403 3.301479 14 H 2.677689 2.161543 1.070000 3.034758 3.332774 15 H 3.867993 3.287516 2.968026 1.070000 2.176407 16 H 4.400457 3.290798 2.960726 1.070000 2.190028 6 7 8 9 10 6 C 0.000000 7 H 2.972213 0.000000 8 H 2.847270 2.533455 0.000000 9 H 2.191176 3.169914 1.238379 0.000000 10 H 1.070000 3.654994 3.743659 3.113852 0.000000 11 H 1.070000 3.053756 3.236149 2.557526 1.816630 12 H 3.123342 1.792723 3.101037 3.689848 3.358444 13 H 4.410428 4.195014 2.535421 3.182614 4.865789 14 H 3.910935 3.667470 3.104890 3.659863 4.058868 15 H 2.714255 4.810088 3.705668 3.115634 2.462202 16 H 3.443760 5.213156 3.239527 2.569705 3.701454 11 12 13 14 15 11 H 0.000000 12 H 3.696734 0.000000 13 H 5.213861 3.644574 0.000000 14 H 4.832683 2.412956 1.816688 0.000000 15 H 3.722665 4.063060 3.579890 3.141428 0.000000 16 H 4.247242 4.888727 3.066200 3.621479 1.834754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246473 -1.245551 -0.217553 2 6 0 -0.986938 -0.001318 0.461696 3 6 0 -1.244574 1.247901 -0.209588 4 6 0 1.258992 1.259319 -0.208419 5 6 0 1.003739 -0.002248 0.467069 6 6 0 1.255777 -1.261259 -0.215862 7 1 0 -1.537478 -2.096382 0.362364 8 1 0 -0.653916 -0.000711 1.478552 9 1 0 0.584143 -0.008035 1.451348 10 1 0 1.643295 -1.223797 -1.212520 11 1 0 1.516144 -2.124823 0.359781 12 1 0 -1.714870 -1.197198 -1.178369 13 1 0 -1.541101 2.098627 0.367679 14 1 0 -1.602808 1.212841 -1.217228 15 1 0 1.538444 1.236007 -1.241019 16 1 0 1.525007 2.122406 0.365356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3013611 3.6632299 2.3057375 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4725264053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724064. 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) = -231.402766193 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.18467 -11.18303 -11.17739 -11.17564 -11.16942 Alpha occ. eigenvalues -- -11.16800 -1.10111 -1.01109 -0.91702 -0.87739 Alpha occ. eigenvalues -- -0.83682 -0.71693 -0.66298 -0.61552 -0.59664 Alpha occ. eigenvalues -- -0.56577 -0.55447 -0.53408 -0.50612 -0.48067 Alpha occ. eigenvalues -- -0.46010 -0.25352 -0.24784 Alpha virt. eigenvalues -- 0.08973 0.10292 0.24684 0.29159 0.30560 Alpha virt. eigenvalues -- 0.32352 0.34589 0.34871 0.35910 0.36823 Alpha virt. eigenvalues -- 0.37108 0.40275 0.48123 0.49508 0.52152 Alpha virt. eigenvalues -- 0.56963 0.59904 0.82696 0.87353 0.96476 Alpha virt. eigenvalues -- 0.96811 0.97880 1.00758 1.01705 1.03066 Alpha virt. eigenvalues -- 1.04503 1.05331 1.10474 1.13540 1.20543 Alpha virt. eigenvalues -- 1.23499 1.24179 1.25597 1.30780 1.32883 Alpha virt. eigenvalues -- 1.36572 1.36762 1.37307 1.38076 1.38598 Alpha virt. eigenvalues -- 1.45502 1.46680 1.59990 1.62348 1.72786 Alpha virt. eigenvalues -- 1.76184 1.77673 2.03961 2.08929 2.31808 Alpha virt. eigenvalues -- 2.94629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269599 0.459169 -0.082599 -0.003600 -0.055324 0.034972 2 C 0.459169 5.844650 0.463318 -0.051322 -0.487088 -0.052361 3 C -0.082599 0.463318 5.274626 0.030863 -0.054111 -0.003580 4 C -0.003600 -0.051322 0.030863 5.259053 0.468829 -0.078216 5 C -0.055324 -0.487088 -0.054111 0.468829 5.836586 0.464707 6 C 0.034972 -0.052361 -0.003580 -0.078216 0.464707 5.254087 7 H 0.388935 -0.049841 0.002441 -0.000021 0.000674 -0.000527 8 H -0.037105 0.425621 -0.037892 0.001737 -0.056970 0.002606 9 H 0.001840 -0.043297 0.001055 -0.039975 0.417917 -0.040436 10 H -0.000138 0.001252 0.000128 0.000303 -0.050369 0.393149 11 H -0.000396 0.000604 -0.000023 0.002113 -0.047703 0.388107 12 H 0.396246 -0.051994 -0.000437 0.000114 0.001132 0.000172 13 H 0.002193 -0.048920 0.389441 -0.000576 0.000556 -0.000021 14 H 0.000019 -0.052086 0.396405 -0.000777 0.001066 0.000167 15 H 0.000187 0.001240 -0.001116 0.392980 -0.050420 0.000481 16 H -0.000024 0.000496 -0.000394 0.388341 -0.047026 0.001956 7 8 9 10 11 12 1 C 0.388935 -0.037105 0.001840 -0.000138 -0.000396 0.396246 2 C -0.049841 0.425621 -0.043297 0.001252 0.000604 -0.051994 3 C 0.002441 -0.037892 0.001055 0.000128 -0.000023 -0.000437 4 C -0.000021 0.001737 -0.039975 0.000303 0.002113 0.000114 5 C 0.000674 -0.056970 0.417917 -0.050369 -0.047703 0.001132 6 C -0.000527 0.002606 -0.040436 0.393149 0.388107 0.000172 7 H 0.477600 -0.001079 0.000128 -0.000008 -0.000042 -0.027783 8 H -0.001079 0.473566 -0.026455 -0.000086 0.000094 0.001809 9 H 0.000128 -0.026455 0.493228 0.001815 -0.000879 -0.000083 10 H -0.000008 -0.000086 0.001815 0.465660 -0.024680 -0.000104 11 H -0.000042 0.000094 -0.000879 -0.024680 0.466834 -0.000011 12 H -0.027783 0.001809 -0.000083 -0.000104 -0.000011 0.472229 13 H -0.000064 -0.000715 0.000090 0.000001 0.000000 0.000046 14 H 0.000033 0.001752 -0.000072 -0.000017 0.000001 0.001615 15 H 0.000001 -0.000078 0.001766 0.001544 0.000018 -0.000017 16 H 0.000000 0.000066 -0.000677 0.000026 -0.000049 0.000001 13 14 15 16 1 C 0.002193 0.000019 0.000187 -0.000024 2 C -0.048920 -0.052086 0.001240 0.000496 3 C 0.389441 0.396405 -0.001116 -0.000394 4 C -0.000576 -0.000777 0.392980 0.388341 5 C 0.000556 0.001066 -0.050420 -0.047026 6 C -0.000021 0.000167 0.000481 0.001956 7 H -0.000064 0.000033 0.000001 0.000000 8 H -0.000715 0.001752 -0.000078 0.000066 9 H 0.000090 -0.000072 0.001766 -0.000677 10 H 0.000001 -0.000017 0.001544 0.000026 11 H 0.000000 0.000001 0.000018 -0.000049 12 H 0.000046 0.001615 -0.000017 0.000001 13 H 0.469765 -0.024269 -0.000009 -0.000034 14 H -0.024269 0.465881 -0.000101 -0.000014 15 H -0.000009 -0.000101 0.459390 -0.022134 16 H -0.000034 -0.000014 -0.022134 0.460858 Mulliken charges: 1 1 C -0.373973 2 C -0.359441 3 C -0.378125 4 C -0.369848 5 C -0.342456 6 C -0.365264 7 H 0.209552 8 H 0.253129 9 H 0.234038 10 H 0.211522 11 H 0.216011 12 H 0.207064 13 H 0.212519 14 H 0.210398 15 H 0.216267 16 H 0.218608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042643 2 C -0.106312 3 C 0.044792 4 C 0.065027 5 C -0.108419 6 C 0.062269 Electronic spatial extent (au): = 608.3165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= 0.1277 Z= 0.4499 Tot= 0.4677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6469 YY= -37.7529 ZZ= -36.4203 XY= 0.0012 XZ= -0.1801 YZ= -0.1713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7069 YY= 1.1872 ZZ= 2.5197 XY= 0.0012 XZ= -0.1801 YZ= -0.1713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2223 YYY= 0.6350 ZZZ= -0.0494 XYY= 0.7098 XXY= -0.4066 XXZ= -6.6434 XZZ= -0.1791 YZZ= 0.4337 YYZ= 3.5676 XYZ= 0.0205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.9232 YYYY= -331.4861 ZZZZ= -92.8038 XXXY= 0.1541 XXXZ= 0.5407 YYYX= -0.0738 YYYZ= -0.4068 ZZZX= -1.0254 ZZZY= -0.7509 XXYY= -106.7265 XXZZ= -78.5514 YYZZ= -72.3774 XXYZ= 0.7488 YYXZ= -0.0554 ZZXY= -0.0724 N-N= 2.254725264053D+02 E-N=-9.886484542710D+02 KE= 2.308902786588D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065408319 -0.022613776 -0.014962107 2 6 -0.068174805 -0.143932602 0.104105484 3 6 -0.045127310 0.005598183 -0.057669149 4 6 -0.058756341 -0.009926913 -0.057587770 5 6 0.031416469 0.181573491 0.026320686 6 6 0.072114173 -0.035003362 -0.008603630 7 1 -0.000951339 0.014717921 -0.009235723 8 1 -0.020307821 -0.056585347 0.019653819 9 1 0.021445605 0.068317227 -0.014935451 10 1 -0.001311525 -0.002409674 0.004113417 11 1 -0.009017760 -0.012828765 -0.000172779 12 1 0.001902001 0.009521701 0.004925063 13 1 0.010942120 0.011390195 -0.002879192 14 1 -0.000247977 0.005077269 0.001955589 15 1 -0.000411064 0.001094402 0.000549204 16 1 0.001077254 -0.013989950 0.004422540 ------------------------------------------------------------------- Cartesian Forces: Max 0.181573491 RMS 0.046809248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097347372 RMS 0.038739565 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 --- 0.00643 0.01377 0.01545 0.01761 0.03054 Eigenvalues --- 0.03201 0.03382 0.03581 0.04666 0.04681 Eigenvalues --- 0.04726 0.04737 0.04818 0.05917 0.07456 Eigenvalues --- 0.07553 0.07786 0.08103 0.08352 0.08850 Eigenvalues --- 0.08992 0.10173 0.10410 0.12626 0.15962 Eigenvalues --- 0.15972 0.16759 0.21957 0.35046 0.36298 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38277 0.387381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D29 D15 D11 D30 1 0.22033 0.21733 0.21632 0.21461 0.21416 D26 D12 D27 D13 D8 1 0.21292 0.21060 0.20975 0.19776 0.19622 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05621 0.05621 0.00121 0.04737 2 R2 -0.58411 -0.58411 -0.02378 0.01377 3 R3 0.00000 0.00000 -0.02066 0.01545 4 R4 0.00000 0.00000 0.00471 0.01761 5 R5 -0.05604 -0.05604 -0.06102 0.03054 6 R6 0.00000 0.00000 0.03938 0.03201 7 R7 0.58411 0.58411 -0.00670 0.03382 8 R8 0.00000 0.00000 0.06734 0.03581 9 R9 0.00000 0.00000 0.00456 0.04666 10 R10 -0.05650 -0.05650 0.00948 0.04681 11 R11 0.00000 0.00000 0.00273 0.04726 12 R12 0.00000 0.00000 -0.00006 0.00643 13 R13 0.05633 0.05633 -0.00840 0.04818 14 R14 0.00000 0.00000 0.00231 0.05917 15 R15 0.00000 0.00000 0.00523 0.07456 16 R16 0.00000 0.00000 -0.00888 0.07553 17 A1 0.11155 0.11155 0.00909 0.07786 18 A2 -0.02513 -0.02513 -0.00517 0.08103 19 A3 -0.03129 -0.03129 -0.01399 0.08352 20 A4 0.03480 0.03480 0.00230 0.08850 21 A5 0.00324 0.00324 -0.00233 0.08992 22 A6 -0.03282 -0.03282 -0.00915 0.10173 23 A7 -0.00015 -0.00015 -0.08119 0.10410 24 A8 -0.00012 -0.00012 -0.00238 0.12626 25 A9 0.00027 0.00027 0.00005 0.15962 26 A10 -0.11170 -0.11170 -0.00018 0.15972 27 A11 0.02333 0.02333 0.00050 0.16759 28 A12 0.02129 0.02129 0.07811 0.21957 29 A13 -0.03466 -0.03466 -0.02479 0.35046 30 A14 -0.00213 -0.00213 -0.00044 0.36298 31 A15 0.02855 0.02855 0.00057 0.37230 32 A16 -0.11268 -0.11268 0.00138 0.37230 33 A17 -0.00086 -0.00086 0.00069 0.37230 34 A18 -0.03395 -0.03395 -0.01548 0.37230 35 A19 0.01325 0.01325 -0.01230 0.37230 36 A20 0.01924 0.01924 0.00101 0.37230 37 A21 0.02416 0.02416 0.00164 0.37230 38 A22 -0.00009 -0.00009 0.00117 0.37230 39 A23 -0.00015 -0.00015 0.00091 0.37230 40 A24 0.00024 0.00024 0.00095 0.37230 41 A25 0.11273 0.11273 -0.00199 0.38277 42 A26 0.00185 0.00185 -0.08792 0.38738 43 A27 0.03410 0.03410 0.000001000.00000 44 A28 -0.02297 -0.02297 0.000001000.00000 45 A29 -0.02159 -0.02159 0.000001000.00000 46 A30 -0.02851 -0.02851 0.000001000.00000 47 D1 0.06173 0.06173 0.000001000.00000 48 D2 0.06160 0.06160 0.000001000.00000 49 D3 0.16123 0.16123 0.000001000.00000 50 D4 0.16111 0.16111 0.000001000.00000 51 D5 0.00433 0.00433 0.000001000.00000 52 D6 0.00421 0.00421 0.000001000.00000 53 D7 -0.00094 -0.00094 0.000001000.00000 54 D8 -0.01490 -0.01490 0.000001000.00000 55 D9 -0.00369 -0.00369 0.000001000.00000 56 D10 0.00268 0.00268 0.000001000.00000 57 D11 -0.01129 -0.01129 0.000001000.00000 58 D12 -0.00007 -0.00007 0.000001000.00000 59 D13 0.01525 0.01525 0.000001000.00000 60 D14 0.00128 0.00128 0.000001000.00000 61 D15 0.01249 0.01249 0.000001000.00000 62 D16 0.06173 0.06173 0.000001000.00000 63 D17 0.16225 0.16225 0.000001000.00000 64 D18 0.00268 0.00268 0.000001000.00000 65 D19 0.06187 0.06187 0.000001000.00000 66 D20 0.16238 0.16238 0.000001000.00000 67 D21 0.00281 0.00281 0.000001000.00000 68 D22 -0.00087 -0.00087 0.000001000.00000 69 D23 -0.01075 -0.01075 0.000001000.00000 70 D24 -0.00072 -0.00072 0.000001000.00000 71 D25 -0.00021 -0.00021 0.000001000.00000 72 D26 -0.01010 -0.01010 0.000001000.00000 73 D27 -0.00006 -0.00006 0.000001000.00000 74 D28 0.01102 0.01102 0.000001000.00000 75 D29 0.00114 0.00114 0.000001000.00000 76 D30 0.01117 0.01117 0.000001000.00000 77 D31 -0.06142 -0.06142 0.000001000.00000 78 D32 -0.06146 -0.06146 0.000001000.00000 79 D33 -0.00153 -0.00153 0.000001000.00000 80 D34 -0.00156 -0.00156 0.000001000.00000 81 D35 -0.16332 -0.16332 0.000001000.00000 82 D36 -0.16335 -0.16335 0.000001000.00000 83 D37 -0.06142 -0.06142 0.000001000.00000 84 D38 -0.00261 -0.00261 0.000001000.00000 85 D39 -0.16254 -0.16254 0.000001000.00000 86 D40 -0.06139 -0.06139 0.000001000.00000 87 D41 -0.00259 -0.00259 0.000001000.00000 88 D42 -0.16252 -0.16252 0.000001000.00000 RFO step: Lambda0=4.740342309D-02 Lambda=-1.32158979D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.03587936 RMS(Int)= 0.00066763 Iteration 2 RMS(Cart)= 0.00110551 RMS(Int)= 0.00020613 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00020613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72334 -0.08447 0.00000 -0.02004 -0.02005 2.70329 R2 4.72866 0.09501 0.00000 0.20347 0.20347 4.93213 R3 2.02201 0.00327 0.00000 0.00003 0.00003 2.02204 R4 2.02201 0.00276 0.00000 0.00002 0.00002 2.02203 R5 2.72379 -0.08776 0.00000 0.01856 0.01855 2.74234 R6 2.02201 -0.02460 0.00000 -0.00021 -0.00021 2.02179 R7 4.73110 0.09623 0.00000 -0.19849 -0.19849 4.53262 R8 2.02201 0.00235 0.00000 0.00002 0.00002 2.02203 R9 2.02201 0.00190 0.00000 0.00002 0.00002 2.02202 R10 2.74693 -0.09735 0.00000 0.01861 0.01861 2.76554 R11 2.02201 0.00114 0.00000 0.00001 0.00001 2.02202 R12 2.02201 0.00138 0.00000 0.00001 0.00001 2.02202 R13 2.74825 -0.09519 0.00000 -0.02020 -0.02020 2.72806 R14 2.02201 -0.03095 0.00000 -0.00027 -0.00027 2.02174 R15 2.02201 0.00181 0.00000 0.00002 0.00002 2.02202 R16 2.02201 0.00201 0.00000 0.00002 0.00002 2.02202 A1 1.39490 0.05126 0.00000 -0.03739 -0.03745 1.35745 A2 2.07151 -0.00498 0.00000 0.00857 0.00790 2.07942 A3 2.05224 -0.01345 0.00000 0.01056 0.01016 2.06239 A4 1.84066 0.01207 0.00000 -0.01178 -0.01159 1.82907 A5 2.02488 -0.05615 0.00000 -0.00210 -0.00199 2.02289 A6 1.98619 0.01404 0.00000 0.01146 0.01114 1.99733 A7 2.09044 0.07594 0.00000 0.00088 0.00089 2.09133 A8 2.09955 -0.03721 0.00000 -0.00036 -0.00036 2.09920 A9 2.09178 -0.03721 0.00000 -0.00049 -0.00049 2.09129 A10 1.39488 0.05038 0.00000 0.03942 0.03937 1.43425 A11 2.07985 -0.00516 0.00000 -0.00810 -0.00883 2.07103 A12 2.06012 -0.01004 0.00000 -0.00747 -0.00787 2.05225 A13 1.84756 0.01225 0.00000 0.01213 0.01230 1.85986 A14 1.91281 -0.05419 0.00000 -0.00020 -0.00011 1.91269 A15 2.02788 0.01107 0.00000 -0.00971 -0.01001 2.01787 A16 1.39048 0.05460 0.00000 0.03982 0.03978 1.43026 A17 1.83446 -0.05315 0.00000 -0.00060 -0.00055 1.83391 A18 1.82610 0.01053 0.00000 0.01188 0.01202 1.83812 A19 2.06622 -0.00740 0.00000 -0.00466 -0.00507 2.06115 A20 2.08808 -0.00605 0.00000 -0.00671 -0.00745 2.08063 A21 2.06024 0.00894 0.00000 -0.00825 -0.00852 2.05172 A22 2.09750 0.07041 0.00000 0.00077 0.00078 2.09827 A23 2.09558 -0.03610 0.00000 -0.00034 -0.00034 2.09524 A24 2.08892 -0.03543 0.00000 -0.00046 -0.00046 2.08845 A25 1.39142 0.05455 0.00000 -0.03775 -0.03780 1.35362 A26 1.94047 -0.05505 0.00000 -0.00158 -0.00150 1.93897 A27 1.82219 0.01088 0.00000 -0.01154 -0.01138 1.81082 A28 2.05993 -0.01041 0.00000 0.00776 0.00733 2.06726 A29 2.08085 -0.00619 0.00000 0.00733 0.00665 2.08750 A30 2.02777 0.01150 0.00000 0.00992 0.00963 2.03740 D1 1.89395 -0.07215 0.00000 -0.02286 -0.02284 1.87111 D2 -1.30465 -0.04253 0.00000 -0.02214 -0.02212 -1.32677 D3 -2.60541 -0.03132 0.00000 -0.05635 -0.05649 -2.66190 D4 0.47917 -0.00170 0.00000 -0.05563 -0.05576 0.42341 D5 -0.09907 -0.03348 0.00000 -0.00248 -0.00236 -0.10143 D6 2.98551 -0.00386 0.00000 -0.00177 -0.00164 2.98387 D7 -0.00140 0.00173 0.00000 0.00035 0.00035 -0.00105 D8 -2.02986 -0.00642 0.00000 0.00495 0.00498 -2.02488 D9 2.05385 0.00519 0.00000 0.00139 0.00160 2.05545 D10 -2.04650 -0.00367 0.00000 -0.00103 -0.00123 -2.04774 D11 2.20822 -0.01182 0.00000 0.00357 0.00340 2.21162 D12 0.00874 -0.00020 0.00000 0.00001 0.00002 0.00876 D13 2.02121 0.00793 0.00000 -0.00503 -0.00507 2.01614 D14 -0.00725 -0.00022 0.00000 -0.00043 -0.00044 -0.00769 D15 -2.20673 0.01139 0.00000 -0.00399 -0.00382 -2.21055 D16 -1.89366 0.07249 0.00000 -0.01962 -0.01964 -1.91331 D17 2.59832 0.03134 0.00000 -0.05497 -0.05482 2.54350 D18 -0.02731 0.03664 0.00000 0.00014 0.00004 -0.02727 D19 1.30468 0.04303 0.00000 -0.02034 -0.02037 1.28432 D20 -0.48651 0.00187 0.00000 -0.05568 -0.05554 -0.54206 D21 -3.11215 0.00718 0.00000 -0.00057 -0.00068 -3.11283 D22 0.00057 -0.00124 0.00000 0.00028 0.00028 0.00086 D23 2.03962 0.00616 0.00000 0.00386 0.00381 2.04343 D24 -2.06171 -0.00511 0.00000 0.00013 -0.00013 -2.06184 D25 2.05397 0.00422 0.00000 0.00019 0.00044 2.05441 D26 -2.19017 0.01162 0.00000 0.00377 0.00397 -2.18620 D27 -0.00831 0.00035 0.00000 0.00004 0.00003 -0.00828 D28 -2.02969 -0.00737 0.00000 -0.00398 -0.00393 -2.03361 D29 0.00936 0.00004 0.00000 -0.00040 -0.00040 0.00896 D30 2.19122 -0.01123 0.00000 -0.00413 -0.00434 2.18688 D31 1.88061 -0.07058 0.00000 0.01953 0.01956 1.90017 D32 -1.20834 -0.04487 0.00000 0.02013 0.02016 -1.18818 D33 0.10579 -0.03866 0.00000 -0.00060 -0.00053 0.10526 D34 -2.98316 -0.01295 0.00000 -0.00001 0.00007 -2.98309 D35 -2.63897 -0.02827 0.00000 0.05539 0.05528 -2.58369 D36 0.55527 -0.00256 0.00000 0.05599 0.05587 0.61115 D37 -1.88085 0.07050 0.00000 0.02274 0.02272 -1.85813 D38 0.01511 0.03557 0.00000 0.00195 0.00187 0.01698 D39 2.64217 0.02835 0.00000 0.05675 0.05685 2.69902 D40 1.20830 0.04485 0.00000 0.02215 0.02213 1.23043 D41 3.10426 0.00992 0.00000 0.00136 0.00128 3.10554 D42 -0.55187 0.00270 0.00000 0.05616 0.05626 -0.49561 Item Value Threshold Converged? Maximum Force 0.097347 0.000450 NO RMS Force 0.038740 0.000300 NO Maximum Displacement 0.101586 0.001800 NO RMS Displacement 0.036206 0.001200 NO Predicted change in Energy= 9.070448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.191034 0.876020 -0.493899 2 6 0 -5.793881 0.697513 -0.743880 3 6 0 -4.885630 0.469815 0.364800 4 6 0 -4.161180 2.685233 -0.201043 5 6 0 -5.199492 2.541965 -1.222367 6 6 0 -6.428426 3.292424 -1.119494 7 1 0 -7.894889 0.606345 -1.253369 8 1 0 -5.423433 0.679795 -1.747430 9 1 0 -5.071004 1.843665 -2.022657 10 1 0 -6.549812 3.960733 -0.292725 11 1 0 -6.987739 3.514636 -2.004203 12 1 0 -7.546271 0.742258 0.506522 13 1 0 -4.044109 -0.173859 0.214965 14 1 0 -5.298982 0.468655 1.351744 15 1 0 -4.381333 3.278841 0.661553 16 1 0 -3.133970 2.583377 -0.482788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430521 0.000000 3 C 2.493443 1.451185 0.000000 4 C 3.541049 2.628957 2.398559 0.000000 5 C 2.696716 1.996059 2.628957 1.463461 0.000000 6 C 2.609971 2.697647 3.542665 2.520445 1.443625 7 H 1.070015 2.163822 3.419467 4.401108 3.318547 8 H 2.175834 1.069887 2.189712 2.829554 1.947695 9 H 2.787107 1.863193 2.760758 2.203246 1.069858 10 H 3.157070 3.379878 3.922799 2.709404 2.168064 11 H 3.047071 3.309063 4.393402 3.453800 2.180639 12 H 1.070013 2.153224 2.678306 3.966691 3.425693 13 H 3.392325 2.177240 1.070011 2.891569 3.282762 14 H 2.674360 2.165395 1.070009 2.935806 3.306744 15 H 3.873375 3.260949 2.869322 1.070005 2.182092 16 H 4.401699 3.271052 2.872953 1.070006 2.194327 6 7 8 9 10 6 C 0.000000 7 H 3.063243 0.000000 8 H 2.868823 2.521425 0.000000 9 H 2.181101 3.177592 1.246816 0.000000 10 H 1.070008 3.739517 3.761575 3.108297 0.000000 11 H 1.070009 3.137647 3.247970 2.542903 1.822070 12 H 3.224415 1.799229 3.096875 3.706317 3.462702 13 H 4.413714 4.194428 2.546027 3.183060 4.861188 14 H 3.918716 3.680259 3.108849 3.650919 4.057519 15 H 2.713467 4.811885 3.693807 3.120955 2.465344 16 H 3.429516 5.212370 3.234901 2.582725 3.687981 11 12 13 14 15 11 H 0.000000 12 H 3.781769 0.000000 13 H 5.214850 3.631723 0.000000 14 H 4.836557 2.416519 1.811021 0.000000 15 H 3.735667 4.058955 3.497757 3.035719 0.000000 16 H 4.246585 4.882299 2.986228 3.539044 1.830055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292219 -1.243367 -0.224481 2 6 0 -0.989530 -0.025037 0.461408 3 6 0 -1.200221 1.248277 -0.202081 4 6 0 1.198201 1.273827 -0.200559 5 6 0 1.006494 -0.014421 0.466813 6 6 0 1.317751 -1.243679 -0.223183 7 1 0 -1.565899 -2.107393 0.344282 8 1 0 -0.657655 -0.046641 1.478291 9 1 0 0.588857 -0.050929 1.451111 10 1 0 1.703359 -1.185293 -1.219584 11 1 0 1.571732 -2.116760 0.340860 12 1 0 -1.759167 -1.179591 -1.185115 13 1 0 -1.514549 2.086533 0.383963 14 1 0 -1.558138 1.228421 -1.210257 15 1 0 1.477213 1.269617 -1.233538 16 1 0 1.471385 2.128436 0.382475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3073538 3.6529483 2.3031331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4504200491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005354 -0.000011 -0.003132 Ang= -0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724078. 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) = -231.412377628 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.080199530 -0.051746584 -0.014075726 2 6 -0.104151896 -0.130400652 0.086531025 3 6 -0.016451016 0.032582422 -0.043418582 4 6 -0.047787321 -0.038574202 -0.028327595 5 6 -0.008839299 0.184336211 0.011343070 6 6 0.100685651 -0.022492739 -0.018925467 7 1 -0.002153046 0.017917602 -0.009001005 8 1 -0.018802511 -0.055352054 0.019742475 9 1 0.022194023 0.066526735 -0.014013317 10 1 -0.002136109 -0.002432751 0.004310639 11 1 -0.011777570 -0.014685814 0.001222965 12 1 0.001305373 0.010004834 0.004943579 13 1 0.008118299 0.007190814 -0.003360373 14 1 -0.000911558 0.004349533 0.001549069 15 1 -0.000632081 0.001990790 -0.000315155 16 1 0.001139532 -0.009214145 0.001794398 ------------------------------------------------------------------- Cartesian Forces: Max 0.184336211 RMS 0.047370853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119059633 RMS 0.037829208 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 --- -0.12479 0.00641 0.01365 0.01548 0.01759 Eigenvalues --- 0.02970 0.03140 0.03435 0.03450 0.04468 Eigenvalues --- 0.04488 0.04935 0.05011 0.05803 0.07392 Eigenvalues --- 0.07517 0.07760 0.08116 0.08246 0.08852 Eigenvalues --- 0.08990 0.10185 0.10360 0.12612 0.15931 Eigenvalues --- 0.15972 0.16784 0.21870 0.29437 0.35042 Eigenvalues --- 0.36794 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.387191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D35 D20 1 0.58413 -0.58379 -0.16533 -0.16401 0.16398 D3 D39 D36 D17 D4 1 0.16313 -0.16167 -0.16033 0.15990 0.15902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05543 0.05543 -0.04144 -0.12479 2 R2 -0.58379 -0.58379 0.00013 0.00641 3 R3 0.00000 0.00000 -0.02576 0.01365 4 R4 0.00000 0.00000 -0.01920 0.01548 5 R5 -0.05673 -0.05673 0.00502 0.01759 6 R6 -0.00002 -0.00002 -0.07439 0.02970 7 R7 0.58413 0.58413 0.03880 0.03140 8 R8 0.00000 0.00000 0.04249 0.03435 9 R9 0.00000 0.00000 0.00185 0.03450 10 R10 -0.05568 -0.05568 -0.00103 0.04468 11 R11 0.00000 0.00000 0.00488 0.04488 12 R12 0.00000 0.00000 0.00373 0.04935 13 R13 0.05719 0.05719 -0.00703 0.05011 14 R14 -0.00002 -0.00002 0.01328 0.05803 15 R15 0.00000 0.00000 0.01236 0.07392 16 R16 0.00000 0.00000 -0.00650 0.07517 17 A1 0.11217 0.11217 0.00008 0.07760 18 A2 -0.02188 -0.02188 -0.00841 0.08116 19 A3 -0.02940 -0.02940 -0.00761 0.08246 20 A4 0.03406 0.03406 -0.00461 0.08852 21 A5 0.00949 0.00949 0.00002 0.08990 22 A6 -0.03396 -0.03396 -0.00785 0.10185 23 A7 0.00001 0.00001 -0.07702 0.10360 24 A8 -0.00002 -0.00002 -0.00208 0.12612 25 A9 -0.00019 -0.00019 0.00287 0.15931 26 A10 -0.11118 -0.11118 -0.00021 0.15972 27 A11 0.02733 0.02733 0.00050 0.16784 28 A12 0.02379 0.02379 0.07358 0.21870 29 A13 -0.03473 -0.03473 0.02727 0.29437 30 A14 -0.00377 -0.00377 -0.02467 0.35042 31 A15 0.03030 0.03030 -0.00478 0.36794 32 A16 -0.11247 -0.11247 -0.00016 0.37230 33 A17 -0.00791 -0.00791 -0.00005 0.37230 34 A18 -0.03540 -0.03540 0.00031 0.37230 35 A19 0.01629 0.01629 0.00034 0.37230 36 A20 0.02395 0.02395 0.00014 0.37230 37 A21 0.02796 0.02796 0.00012 0.37230 38 A22 0.00059 0.00059 0.00000 0.37230 39 A23 -0.00034 -0.00034 -0.00001 0.37230 40 A24 -0.00041 -0.00041 0.01257 0.37230 41 A25 0.11302 0.11302 -0.01521 0.37230 42 A26 0.00231 0.00231 -0.08575 0.38719 43 A27 0.03228 0.03228 0.000001000.00000 44 A28 -0.02048 -0.02048 0.000001000.00000 45 A29 -0.01764 -0.01764 0.000001000.00000 46 A30 -0.02682 -0.02682 0.000001000.00000 47 D1 0.06216 0.06216 0.000001000.00000 48 D2 0.05806 0.05806 0.000001000.00000 49 D3 0.16313 0.16313 0.000001000.00000 50 D4 0.15902 0.15902 0.000001000.00000 51 D5 -0.00376 -0.00376 0.000001000.00000 52 D6 -0.00786 -0.00786 0.000001000.00000 53 D7 -0.00101 -0.00101 0.000001000.00000 54 D8 -0.01525 -0.01525 0.000001000.00000 55 D9 -0.00506 -0.00506 0.000001000.00000 56 D10 0.00460 0.00460 0.000001000.00000 57 D11 -0.00964 -0.00964 0.000001000.00000 58 D12 0.00054 0.00054 0.000001000.00000 59 D13 0.01499 0.01499 0.000001000.00000 60 D14 0.00076 0.00076 0.000001000.00000 61 D15 0.01094 0.01094 0.000001000.00000 62 D16 0.06152 0.06152 0.000001000.00000 63 D17 0.15990 0.15990 0.000001000.00000 64 D18 0.00177 0.00177 0.000001000.00000 65 D19 0.06560 0.06560 0.000001000.00000 66 D20 0.16398 0.16398 0.000001000.00000 67 D21 0.00584 0.00584 0.000001000.00000 68 D22 -0.00084 -0.00084 0.000001000.00000 69 D23 -0.00969 -0.00969 0.000001000.00000 70 D24 0.00026 0.00026 0.000001000.00000 71 D25 -0.00168 -0.00168 0.000001000.00000 72 D26 -0.01053 -0.01053 0.000001000.00000 73 D27 -0.00058 -0.00058 0.000001000.00000 74 D28 0.01059 0.01059 0.000001000.00000 75 D29 0.00174 0.00174 0.000001000.00000 76 D30 0.01169 0.01169 0.000001000.00000 77 D31 -0.06222 -0.06222 0.000001000.00000 78 D32 -0.05854 -0.05854 0.000001000.00000 79 D33 0.00509 0.00509 0.000001000.00000 80 D34 0.00877 0.00877 0.000001000.00000 81 D35 -0.16401 -0.16401 0.000001000.00000 82 D36 -0.16033 -0.16033 0.000001000.00000 83 D37 -0.06082 -0.06082 0.000001000.00000 84 D38 -0.00060 -0.00060 0.000001000.00000 85 D39 -0.16167 -0.16167 0.000001000.00000 86 D40 -0.06448 -0.06448 0.000001000.00000 87 D41 -0.00426 -0.00426 0.000001000.00000 88 D42 -0.16533 -0.16533 0.000001000.00000 RFO step: Lambda0=1.251037628D-02 Lambda=-1.26702169D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06898807 RMS(Int)= 0.00348226 Iteration 2 RMS(Cart)= 0.00437512 RMS(Int)= 0.00057273 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00057268 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70329 -0.10782 0.00000 -0.03705 -0.03705 2.66624 R2 4.93213 0.11194 0.00000 0.05103 0.05092 4.98305 R3 2.02204 0.00329 0.00000 0.00159 0.00159 2.02362 R4 2.02203 0.00294 0.00000 0.00140 0.00140 2.02343 R5 2.74234 -0.05685 0.00000 -0.04024 -0.04026 2.70208 R6 2.02179 -0.02411 0.00000 -0.01172 -0.01172 2.01007 R7 4.53262 0.06697 0.00000 0.21949 0.21961 4.75223 R8 2.02203 0.00253 0.00000 0.00120 0.00120 2.02323 R9 2.02202 0.00178 0.00000 0.00088 0.00088 2.02290 R10 2.76554 -0.06568 0.00000 -0.04550 -0.04550 2.72004 R11 2.02202 0.00098 0.00000 0.00050 0.00050 2.02251 R12 2.02202 0.00150 0.00000 0.00071 0.00071 2.02273 R13 2.72806 -0.11906 0.00000 -0.04390 -0.04387 2.68419 R14 2.02174 -0.03027 0.00000 -0.01473 -0.01473 2.00701 R15 2.02202 0.00205 0.00000 0.00096 0.00096 2.02298 R16 2.02202 0.00210 0.00000 0.00100 0.00100 2.02303 A1 1.35745 0.04264 0.00000 0.07056 0.06946 1.42691 A2 2.07942 -0.00237 0.00000 -0.00629 -0.00765 2.07177 A3 2.06239 -0.01094 0.00000 -0.01467 -0.01325 2.04914 A4 1.82907 0.01324 0.00000 0.01747 0.01823 1.84730 A5 2.02289 -0.05422 0.00000 -0.05282 -0.05289 1.97000 A6 1.99733 0.01248 0.00000 0.00256 0.00207 1.99941 A7 2.09133 0.07401 0.00000 0.04563 0.04570 2.13703 A8 2.09920 -0.03801 0.00000 -0.02295 -0.02329 2.07591 A9 2.09129 -0.03457 0.00000 -0.02087 -0.02121 2.07008 A10 1.43425 0.05541 0.00000 0.03870 0.03751 1.47176 A11 2.07103 -0.00754 0.00000 -0.00099 -0.00106 2.06997 A12 2.05225 -0.01161 0.00000 -0.00534 -0.00452 2.04773 A13 1.85986 0.01082 0.00000 0.00439 0.00471 1.86456 A14 1.91269 -0.05248 0.00000 -0.05144 -0.05128 1.86142 A15 2.01787 0.01157 0.00000 0.01153 0.01105 2.02891 A16 1.43026 0.05912 0.00000 0.04150 0.04032 1.47058 A17 1.83391 -0.05127 0.00000 -0.04985 -0.04965 1.78426 A18 1.83812 0.00944 0.00000 0.00432 0.00470 1.84282 A19 2.06115 -0.00863 0.00000 -0.00394 -0.00311 2.05804 A20 2.08063 -0.00836 0.00000 -0.00254 -0.00271 2.07792 A21 2.05172 0.00943 0.00000 0.00873 0.00829 2.06002 A22 2.09827 0.06864 0.00000 0.04075 0.04105 2.13932 A23 2.09524 -0.03359 0.00000 -0.02042 -0.02079 2.07445 A24 2.08845 -0.03612 0.00000 -0.02178 -0.02212 2.06633 A25 1.35362 0.04627 0.00000 0.07334 0.07219 1.42581 A26 1.93897 -0.05309 0.00000 -0.05189 -0.05196 1.88701 A27 1.81082 0.01187 0.00000 0.01709 0.01796 1.82878 A28 2.06726 -0.00853 0.00000 -0.01037 -0.00901 2.05825 A29 2.08750 -0.00360 0.00000 -0.00672 -0.00823 2.07927 A30 2.03740 0.01003 0.00000 0.00080 0.00036 2.03776 D1 1.87111 -0.07188 0.00000 -0.07999 -0.08051 1.79060 D2 -1.32677 -0.04361 0.00000 -0.04361 -0.04383 -1.37061 D3 -2.66190 -0.03387 0.00000 -0.02192 -0.02251 -2.68441 D4 0.42341 -0.00560 0.00000 0.01446 0.01416 0.43757 D5 -0.10143 -0.03135 0.00000 -0.05474 -0.05484 -0.15627 D6 2.98387 -0.00307 0.00000 -0.01836 -0.01816 2.96571 D7 -0.00105 0.00158 0.00000 0.00128 0.00130 0.00025 D8 -2.02488 -0.00720 0.00000 -0.01417 -0.01273 -2.03760 D9 2.05545 0.00384 0.00000 0.00401 0.00525 2.06070 D10 -2.04774 -0.00245 0.00000 -0.00339 -0.00457 -2.05231 D11 2.21162 -0.01123 0.00000 -0.01884 -0.01860 2.19302 D12 0.00876 -0.00019 0.00000 -0.00066 -0.00062 0.00814 D13 2.01614 0.00837 0.00000 0.01605 0.01461 2.03075 D14 -0.00769 -0.00041 0.00000 0.00061 0.00059 -0.00710 D15 -2.21055 0.01063 0.00000 0.01879 0.01857 -2.19198 D16 -1.91331 0.06752 0.00000 0.09866 0.09896 -1.81434 D17 2.54350 0.02588 0.00000 0.07319 0.07361 2.61711 D18 -0.02727 0.03597 0.00000 0.06000 0.06001 0.03274 D19 1.28432 0.03951 0.00000 0.06253 0.06248 1.34680 D20 -0.54206 -0.00213 0.00000 0.03706 0.03712 -0.50493 D21 -3.11283 0.00795 0.00000 0.02387 0.02353 -3.08930 D22 0.00086 -0.00131 0.00000 -0.00140 -0.00142 -0.00057 D23 2.04343 0.00446 0.00000 0.00515 0.00443 2.04787 D24 -2.06184 -0.00640 0.00000 -0.00845 -0.00869 -2.07053 D25 2.05441 0.00544 0.00000 0.00778 0.00797 2.06239 D26 -2.18620 0.01122 0.00000 0.01432 0.01383 -2.17237 D27 -0.00828 0.00035 0.00000 0.00072 0.00070 -0.00758 D28 -2.03361 -0.00595 0.00000 -0.00722 -0.00652 -2.04014 D29 0.00896 -0.00017 0.00000 -0.00067 -0.00067 0.00830 D30 2.18688 -0.01104 0.00000 -0.01427 -0.01379 2.17309 D31 1.90017 -0.06556 0.00000 -0.09776 -0.09801 1.80216 D32 -1.18818 -0.04121 0.00000 -0.06560 -0.06555 -1.25373 D33 0.10526 -0.03810 0.00000 -0.06271 -0.06269 0.04257 D34 -2.98309 -0.01375 0.00000 -0.03055 -0.03023 -3.01332 D35 -2.58369 -0.02263 0.00000 -0.07031 -0.07071 -2.65440 D36 0.61115 0.00172 0.00000 -0.03815 -0.03825 0.57290 D37 -1.85813 0.07024 0.00000 0.07967 0.08015 -1.77798 D38 0.01698 0.03336 0.00000 0.05776 0.05785 0.07483 D39 2.69902 0.03099 0.00000 0.01933 0.01993 2.71895 D40 1.23043 0.04604 0.00000 0.04766 0.04785 1.27829 D41 3.10554 0.00916 0.00000 0.02576 0.02556 3.13110 D42 -0.49561 0.00680 0.00000 -0.01268 -0.01236 -0.50797 Item Value Threshold Converged? Maximum Force 0.119060 0.000450 NO RMS Force 0.037829 0.000300 NO Maximum Displacement 0.342923 0.001800 NO RMS Displacement 0.071205 0.001200 NO Predicted change in Energy=-1.139172D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.195142 0.861887 -0.494290 2 6 0 -5.826993 0.591196 -0.707780 3 6 0 -4.903143 0.413181 0.368959 4 6 0 -4.148290 2.737379 -0.224645 5 6 0 -5.163568 2.651630 -1.241346 6 6 0 -6.420531 3.302608 -1.123711 7 1 0 -7.899832 0.575334 -1.247968 8 1 0 -5.470253 0.498328 -1.705544 9 1 0 -4.999669 2.017216 -2.077188 10 1 0 -6.581271 3.932600 -0.273253 11 1 0 -6.968321 3.542560 -2.011632 12 1 0 -7.561623 0.787296 0.509022 13 1 0 -4.062365 -0.233025 0.221335 14 1 0 -5.293436 0.462319 1.364532 15 1 0 -4.376485 3.284418 0.666505 16 1 0 -3.120264 2.642489 -0.507266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410915 0.000000 3 C 2.489939 1.429880 0.000000 4 C 3.587964 2.767231 2.514770 0.000000 5 C 2.808660 2.229398 2.769758 1.439382 0.000000 6 C 2.636914 2.806607 3.588777 2.508163 1.420411 7 H 1.070855 2.142128 3.408943 4.449235 3.434849 8 H 2.138821 1.063683 2.152307 2.992323 2.224016 9 H 2.942865 2.143193 2.926753 2.162267 1.062063 10 H 3.139263 3.452931 3.951564 2.711146 2.141954 11 H 3.088654 3.422457 4.441305 3.434270 2.155047 12 H 1.070751 2.127911 2.688327 3.998992 3.505738 13 H 3.394884 2.157894 1.070645 3.004927 3.416624 14 H 2.689118 2.143775 1.070472 3.002123 3.405958 15 H 3.893704 3.353517 2.934264 1.070267 2.158660 16 H 4.446947 3.402116 2.986008 1.070381 2.171185 6 7 8 9 10 6 C 0.000000 7 H 3.105124 0.000000 8 H 3.017540 2.473491 0.000000 9 H 2.140141 3.343288 1.632969 0.000000 10 H 1.070516 3.736295 3.883303 3.069909 0.000000 11 H 1.070539 3.202393 3.406647 2.491298 1.823156 12 H 3.208536 1.801757 3.059679 3.842499 3.386145 13 H 4.457667 4.187893 2.495975 3.350423 4.893049 14 H 3.940678 3.692049 3.075375 3.788066 4.047680 15 H 2.717227 4.839247 3.819063 3.085776 2.482814 16 H 3.421625 5.259851 3.399374 2.527407 3.701042 11 12 13 14 15 11 H 0.000000 12 H 3.781162 0.000000 13 H 5.261726 3.656313 0.000000 14 H 4.867403 2.445850 1.818223 0.000000 15 H 3.735862 4.050373 3.559389 3.048325 0.000000 16 H 4.228567 4.919375 3.112394 3.602700 1.835184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310457 -1.241048 -0.215692 2 6 0 -1.106027 -0.015620 0.453050 3 6 0 -1.254228 1.248201 -0.199139 4 6 0 1.260506 1.261625 -0.199435 5 6 0 1.123363 -0.011600 0.457766 6 6 0 1.326453 -1.245618 -0.215672 7 1 0 -1.604284 -2.096785 0.357117 8 1 0 -0.849059 -0.029091 1.485138 9 1 0 0.783759 -0.035211 1.463793 10 1 0 1.659417 -1.213010 -1.232567 11 1 0 1.598074 -2.111093 0.352861 12 1 0 -1.726564 -1.201150 -1.201477 13 1 0 -1.568678 2.090885 0.381624 14 1 0 -1.561045 1.238983 -1.224658 15 1 0 1.487109 1.263784 -1.245436 16 1 0 1.543605 2.117046 0.378341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3240634 3.3832143 2.1954891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4479463962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002033 -0.000189 0.001727 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723962. 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) = -231.493462341 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058730814 -0.031186714 -0.007669886 2 6 -0.055120785 -0.070543323 0.066156767 3 6 -0.026386891 0.021439280 -0.040730528 4 6 -0.047430260 -0.024252938 -0.032100013 5 6 -0.003725537 0.106555126 0.027789343 6 6 0.070318561 -0.021667739 -0.007713598 7 1 -0.001481913 0.016156829 -0.007970295 8 1 -0.004015716 -0.018250199 0.001175535 9 1 0.011264011 0.022131273 -0.012314233 10 1 -0.003944336 -0.001726787 0.003280689 11 1 -0.010433007 -0.013143535 0.001149930 12 1 -0.000907028 0.010544839 0.003643087 13 1 0.009093961 0.009609262 -0.002319693 14 1 0.001461856 0.003772322 0.002759483 15 1 0.001544463 0.001885394 0.000998410 16 1 0.001031807 -0.011323090 0.003865001 ------------------------------------------------------------------- Cartesian Forces: Max 0.106555126 RMS 0.030072063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072321654 RMS 0.018953750 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.13180 0.00590 0.01423 0.01648 0.01807 Eigenvalues --- 0.02974 0.03101 0.03796 0.04741 0.04902 Eigenvalues --- 0.05152 0.05223 0.05845 0.06714 0.07374 Eigenvalues --- 0.07656 0.07824 0.07918 0.08285 0.08498 Eigenvalues --- 0.08587 0.10307 0.12272 0.15892 0.15981 Eigenvalues --- 0.16903 0.17078 0.29449 0.34182 0.35357 Eigenvalues --- 0.36921 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38018 0.575631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D20 D42 1 0.59074 -0.57979 -0.16473 0.16294 -0.16278 D17 D36 D3 D39 D4 1 0.16210 -0.16134 0.15954 -0.15937 0.15870 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05399 0.05399 -0.01603 -0.13180 2 R2 -0.57979 -0.57979 -0.00018 0.00590 3 R3 0.00006 0.00006 -0.00211 0.01423 4 R4 0.00006 0.00006 -0.00237 0.01648 5 R5 -0.05767 -0.05767 0.00089 0.01807 6 R6 -0.00047 -0.00047 -0.01096 0.02974 7 R7 0.59074 0.59074 0.01202 0.03101 8 R8 0.00005 0.00005 -0.00011 0.03796 9 R9 0.00004 0.00004 -0.01395 0.04741 10 R10 -0.05750 -0.05750 -0.00067 0.04902 11 R11 0.00002 0.00002 0.00273 0.05152 12 R12 0.00003 0.00003 -0.00448 0.05223 13 R13 0.05479 0.05479 -0.00501 0.05845 14 R14 -0.00060 -0.00060 0.00129 0.06714 15 R15 0.00004 0.00004 -0.00025 0.07374 16 R16 0.00004 0.00004 -0.00183 0.07656 17 A1 0.11397 0.11397 0.00131 0.07824 18 A2 -0.02752 -0.02752 -0.00197 0.07918 19 A3 -0.02895 -0.02895 0.00452 0.08285 20 A4 0.03704 0.03704 0.00561 0.08498 21 A5 0.00350 0.00350 -0.00147 0.08587 22 A6 -0.03322 -0.03322 -0.00181 0.10307 23 A7 0.00201 0.00201 0.00038 0.12272 24 A8 -0.00099 -0.00099 0.00276 0.15892 25 A9 -0.00103 -0.00103 0.00040 0.15981 26 A10 -0.10924 -0.10924 -0.01085 0.16903 27 A11 0.02922 0.02922 -0.00031 0.17078 28 A12 0.02116 0.02116 0.00140 0.29449 29 A13 -0.03612 -0.03612 -0.00160 0.34182 30 A14 -0.00428 -0.00428 -0.01545 0.35357 31 A15 0.02966 0.02966 -0.00327 0.36921 32 A16 -0.11013 -0.11013 0.00340 0.37229 33 A17 -0.00597 -0.00597 0.00000 0.37230 34 A18 -0.03636 -0.03636 0.00000 0.37230 35 A19 0.01385 0.01385 0.00000 0.37230 36 A20 0.02579 0.02579 0.00000 0.37230 37 A21 0.02628 0.02628 0.00000 0.37230 38 A22 0.00212 0.00212 0.00000 0.37230 39 A23 -0.00147 -0.00147 0.00000 0.37230 40 A24 -0.00089 -0.00089 -0.00020 0.37230 41 A25 0.11488 0.11488 -0.03935 0.38018 42 A26 -0.00119 -0.00119 -0.07286 0.57563 43 A27 0.03589 0.03589 0.000001000.00000 44 A28 -0.02033 -0.02033 0.000001000.00000 45 A29 -0.02379 -0.02379 0.000001000.00000 46 A30 -0.02737 -0.02737 0.000001000.00000 47 D1 0.05664 0.05664 0.000001000.00000 48 D2 0.05580 0.05580 0.000001000.00000 49 D3 0.15954 0.15954 0.000001000.00000 50 D4 0.15870 0.15870 0.000001000.00000 51 D5 -0.00290 -0.00290 0.000001000.00000 52 D6 -0.00374 -0.00374 0.000001000.00000 53 D7 -0.00093 -0.00093 0.000001000.00000 54 D8 -0.01318 -0.01318 0.000001000.00000 55 D9 -0.00102 -0.00102 0.000001000.00000 56 D10 0.00037 0.00037 0.000001000.00000 57 D11 -0.01188 -0.01188 0.000001000.00000 58 D12 0.00028 0.00028 0.000001000.00000 59 D13 0.01325 0.01325 0.000001000.00000 60 D14 0.00100 0.00100 0.000001000.00000 61 D15 0.01316 0.01316 0.000001000.00000 62 D16 0.06363 0.06363 0.000001000.00000 63 D17 0.16210 0.16210 0.000001000.00000 64 D18 0.00413 0.00413 0.000001000.00000 65 D19 0.06447 0.06447 0.000001000.00000 66 D20 0.16294 0.16294 0.000001000.00000 67 D21 0.00497 0.00497 0.000001000.00000 68 D22 -0.00087 -0.00087 0.000001000.00000 69 D23 -0.00784 -0.00784 0.000001000.00000 70 D24 0.00266 0.00266 0.000001000.00000 71 D25 -0.00377 -0.00377 0.000001000.00000 72 D26 -0.01074 -0.01074 0.000001000.00000 73 D27 -0.00024 -0.00024 0.000001000.00000 74 D28 0.00833 0.00833 0.000001000.00000 75 D29 0.00135 0.00135 0.000001000.00000 76 D30 0.01185 0.01185 0.000001000.00000 77 D31 -0.06383 -0.06383 0.000001000.00000 78 D32 -0.06044 -0.06044 0.000001000.00000 79 D33 0.00023 0.00023 0.000001000.00000 80 D34 0.00362 0.00362 0.000001000.00000 81 D35 -0.16473 -0.16473 0.000001000.00000 82 D36 -0.16134 -0.16134 0.000001000.00000 83 D37 -0.05575 -0.05575 0.000001000.00000 84 D38 0.00141 0.00141 0.000001000.00000 85 D39 -0.15937 -0.15937 0.000001000.00000 86 D40 -0.05916 -0.05916 0.000001000.00000 87 D41 -0.00199 -0.00199 0.000001000.00000 88 D42 -0.16278 -0.16278 0.000001000.00000 RFO step: Lambda0=1.922164937D-03 Lambda=-2.33262252D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05017449 RMS(Int)= 0.00197679 Iteration 2 RMS(Cart)= 0.00193331 RMS(Int)= 0.00091864 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00091864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66624 -0.06355 0.00000 -0.05649 -0.05666 2.60959 R2 4.98305 0.04183 0.00000 -0.11436 -0.11401 4.86903 R3 2.02362 0.00226 0.00000 0.00255 0.00255 2.02618 R4 2.02343 0.00299 0.00000 0.00459 0.00459 2.02802 R5 2.70208 -0.04727 0.00000 -0.05584 -0.05598 2.64610 R6 2.01007 -0.00086 0.00000 0.01793 0.01793 2.02800 R7 4.75223 0.02134 0.00000 0.01765 0.01730 4.76952 R8 2.02323 0.00166 0.00000 0.00185 0.00185 2.02508 R9 2.02290 0.00221 0.00000 0.00361 0.00361 2.02651 R10 2.72004 -0.05476 0.00000 -0.06794 -0.06775 2.65229 R11 2.02251 0.00147 0.00000 0.00253 0.00253 2.02504 R12 2.02273 0.00097 0.00000 0.00108 0.00108 2.02381 R13 2.68419 -0.07232 0.00000 -0.07077 -0.07066 2.61352 R14 2.00701 -0.00179 0.00000 0.02089 0.02089 2.02790 R15 2.02298 0.00218 0.00000 0.00347 0.00347 2.02645 R16 2.02303 0.00144 0.00000 0.00165 0.00165 2.02468 A1 1.42691 0.01688 0.00000 0.05178 0.05292 1.47983 A2 2.07177 0.00010 0.00000 0.01691 0.01732 2.08909 A3 2.04914 -0.00232 0.00000 0.01270 0.01362 2.06276 A4 1.84730 0.00176 0.00000 -0.04554 -0.04737 1.79993 A5 1.97000 -0.02665 0.00000 -0.05764 -0.05868 1.91132 A6 1.99941 0.00716 0.00000 0.00666 0.00338 2.00278 A7 2.13703 0.02665 0.00000 -0.00937 -0.01080 2.12623 A8 2.07591 -0.01319 0.00000 0.00707 0.00537 2.08127 A9 2.07008 -0.01317 0.00000 0.00406 0.00243 2.07251 A10 1.47176 0.02207 0.00000 0.02763 0.02833 1.50009 A11 2.06997 -0.00161 0.00000 0.01983 0.01975 2.08972 A12 2.04773 -0.00310 0.00000 0.01144 0.01133 2.05906 A13 1.86456 0.00068 0.00000 -0.06532 -0.06579 1.79877 A14 1.86142 -0.02367 0.00000 -0.03402 -0.03493 1.82649 A15 2.02891 0.00539 0.00000 0.01118 0.00813 2.03704 A16 1.47058 0.02498 0.00000 0.03395 0.03494 1.50551 A17 1.78426 -0.02190 0.00000 -0.01962 -0.02046 1.76381 A18 1.84282 0.00018 0.00000 -0.05937 -0.05989 1.78293 A19 2.05804 -0.00213 0.00000 0.00645 0.00627 2.06430 A20 2.07792 -0.00275 0.00000 0.01305 0.01345 2.09137 A21 2.06002 0.00366 0.00000 0.00247 0.00079 2.06081 A22 2.13932 0.02397 0.00000 -0.01646 -0.01757 2.12176 A23 2.07445 -0.01334 0.00000 0.00029 -0.00017 2.07427 A24 2.06633 -0.01163 0.00000 0.01099 0.01036 2.07669 A25 1.42581 0.01978 0.00000 0.05856 0.05979 1.48560 A26 1.88701 -0.02480 0.00000 -0.04406 -0.04490 1.84211 A27 1.82878 0.00121 0.00000 -0.04091 -0.04263 1.78614 A28 2.05825 -0.00181 0.00000 0.00859 0.00917 2.06741 A29 2.07927 -0.00108 0.00000 0.01192 0.01262 2.09189 A30 2.03776 0.00500 0.00000 -0.00341 -0.00547 2.03230 D1 1.79060 -0.03462 0.00000 -0.07820 -0.07765 1.71295 D2 -1.37061 -0.01662 0.00000 0.02799 0.02848 -1.34212 D3 -2.68441 -0.02369 0.00000 -0.10305 -0.10291 -2.78732 D4 0.43757 -0.00570 0.00000 0.00314 0.00323 0.44080 D5 -0.15627 -0.01290 0.00000 -0.03973 -0.03958 -0.19585 D6 2.96571 0.00510 0.00000 0.06646 0.06656 3.03227 D7 0.00025 0.00089 0.00000 0.00175 0.00159 0.00184 D8 -2.03760 -0.00296 0.00000 -0.02437 -0.02357 -2.06118 D9 2.06070 0.00412 0.00000 0.02806 0.02721 2.08792 D10 -2.05231 -0.00331 0.00000 -0.02917 -0.02820 -2.08051 D11 2.19302 -0.00717 0.00000 -0.05530 -0.05336 2.13966 D12 0.00814 -0.00009 0.00000 -0.00287 -0.00257 0.00557 D13 2.03075 0.00385 0.00000 0.03349 0.03219 2.06294 D14 -0.00710 0.00000 0.00000 0.00737 0.00702 -0.00008 D15 -2.19198 0.00708 0.00000 0.05979 0.05781 -2.13417 D16 -1.81434 0.03248 0.00000 0.09199 0.09211 -1.72223 D17 2.61711 0.01990 0.00000 0.15052 0.15074 2.76785 D18 0.03274 0.01693 0.00000 0.06822 0.06796 0.10071 D19 1.34680 0.01455 0.00000 -0.01390 -0.01354 1.33326 D20 -0.50493 0.00197 0.00000 0.04463 0.04509 -0.45984 D21 -3.08930 -0.00101 0.00000 -0.03767 -0.03769 -3.12699 D22 -0.00057 -0.00084 0.00000 -0.00404 -0.00395 -0.00452 D23 2.04787 0.00181 0.00000 0.00910 0.00876 2.05662 D24 -2.07053 -0.00455 0.00000 -0.02429 -0.02353 -2.09406 D25 2.06239 0.00392 0.00000 0.02148 0.02053 2.08292 D26 -2.17237 0.00656 0.00000 0.03462 0.03324 -2.13912 D27 -0.00758 0.00021 0.00000 0.00123 0.00095 -0.00663 D28 -2.04014 -0.00294 0.00000 -0.02249 -0.02171 -2.06184 D29 0.00830 -0.00030 0.00000 -0.00935 -0.00900 -0.00070 D30 2.17309 -0.00665 0.00000 -0.04274 -0.04129 2.13180 D31 1.80216 -0.03096 0.00000 -0.09037 -0.09037 1.71179 D32 -1.25373 -0.01638 0.00000 -0.01909 -0.01953 -1.27326 D33 0.04257 -0.01918 0.00000 -0.08583 -0.08571 -0.04315 D34 -3.01332 -0.00460 0.00000 -0.01455 -0.01488 -3.02820 D35 -2.65440 -0.01718 0.00000 -0.13920 -0.13899 -2.79339 D36 0.57290 -0.00260 0.00000 -0.06791 -0.06815 0.50475 D37 -1.77798 0.03332 0.00000 0.07974 0.07910 -1.69889 D38 0.07483 0.01532 0.00000 0.05972 0.05974 0.13457 D39 2.71895 0.02125 0.00000 0.09537 0.09497 2.81392 D40 1.27829 0.01871 0.00000 0.00828 0.00767 1.28595 D41 3.13110 0.00071 0.00000 -0.01174 -0.01169 3.11941 D42 -0.50797 0.00665 0.00000 0.02391 0.02354 -0.48443 Item Value Threshold Converged? Maximum Force 0.072322 0.000450 NO RMS Force 0.018954 0.000300 NO Maximum Displacement 0.152745 0.001800 NO RMS Displacement 0.050675 0.001200 NO Predicted change in Energy=-3.577591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.159153 0.877094 -0.494900 2 6 0 -5.838012 0.534629 -0.705335 3 6 0 -4.930601 0.407207 0.353477 4 6 0 -4.181343 2.742267 -0.243429 5 6 0 -5.143525 2.691161 -1.263966 6 6 0 -6.394603 3.259856 -1.108637 7 1 0 -7.891493 0.655281 -1.245969 8 1 0 -5.474797 0.439222 -1.710657 9 1 0 -4.954514 2.077077 -2.123474 10 1 0 -6.580559 3.855004 -0.236191 11 1 0 -6.992473 3.477207 -1.970748 12 1 0 -7.531004 0.868126 0.511761 13 1 0 -4.039690 -0.173828 0.222887 14 1 0 -5.309188 0.491105 1.353294 15 1 0 -4.423142 3.271988 0.656164 16 1 0 -3.147089 2.594022 -0.478546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380934 0.000000 3 C 2.430428 1.400255 0.000000 4 C 3.522706 2.798495 2.523923 0.000000 5 C 2.818698 2.333455 2.806760 1.403532 0.000000 6 C 2.576580 2.810571 3.524015 2.432077 1.383017 7 H 1.072207 2.126882 3.374411 4.373306 3.420009 8 H 2.122935 1.073173 2.134906 3.021555 2.319591 9 H 2.992097 2.273947 2.987360 2.138887 1.073116 10 H 3.044610 3.434584 3.867476 2.644706 2.115637 11 H 2.994411 3.404823 4.367864 3.380269 2.129793 12 H 1.073182 2.111578 2.645675 3.911898 3.489516 13 H 3.369081 2.144172 1.071625 2.956540 3.411356 14 H 2.643328 2.125913 1.072381 2.981491 3.423119 15 H 3.813951 3.368779 2.925081 1.071605 2.131481 16 H 4.364031 3.396116 2.941995 1.070952 2.147575 6 7 8 9 10 6 C 0.000000 7 H 3.007217 0.000000 8 H 3.027284 2.470433 0.000000 9 H 2.121961 3.378959 1.767394 0.000000 10 H 1.072354 3.602281 3.881279 3.060537 0.000000 11 H 1.071414 3.049066 3.405927 2.477291 1.822387 12 H 3.104428 1.806895 3.057955 3.878702 3.222456 13 H 4.371357 4.204920 2.484745 3.377704 4.785212 14 H 3.860726 3.667618 3.068862 3.837840 3.931750 15 H 2.646002 4.742860 3.838278 3.071897 2.406377 16 H 3.374418 5.182376 3.402864 2.497960 3.665723 11 12 13 14 15 11 H 0.000000 12 H 3.641452 0.000000 13 H 5.182762 3.654914 0.000000 14 H 4.774883 2.405575 1.825262 0.000000 15 H 3.680251 3.931693 3.494053 3.000729 0.000000 16 H 4.218254 4.814368 2.991611 3.528820 1.837257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283394 -1.211775 -0.210507 2 6 0 -1.158422 -0.011924 0.461591 3 6 0 -1.260450 1.218517 -0.198953 4 6 0 1.263465 1.221933 -0.204470 5 6 0 1.175031 -0.009092 0.463854 6 6 0 1.293186 -1.209951 -0.211952 7 1 0 -1.525989 -2.102922 0.334131 8 1 0 -0.898820 -0.018756 1.502870 9 1 0 0.868542 -0.019077 1.492223 10 1 0 1.579977 -1.188779 -1.245028 11 1 0 1.523071 -2.105906 0.328736 12 1 0 -1.642393 -1.191419 -1.221658 13 1 0 -1.502625 2.101869 0.357302 14 1 0 -1.533932 1.211668 -1.235853 15 1 0 1.466723 1.214904 -1.256599 16 1 0 1.488949 2.112172 0.346502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4726014 3.3773245 2.2372568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2867302827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001495 -0.000625 0.000303 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724070. 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) = -231.530919942 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022069061 -0.014544400 -0.007645748 2 6 -0.023735311 -0.049255250 0.042165672 3 6 -0.012147916 0.013597879 -0.027777244 4 6 -0.025416238 -0.019930033 -0.021014062 5 6 0.010326044 0.062817941 0.017034276 6 6 0.026399363 -0.010677214 -0.007224473 7 1 0.000165758 0.012986058 -0.005401298 8 1 -0.004980683 -0.014489017 0.004986180 9 1 0.007304465 0.020141534 -0.005405073 10 1 -0.003494495 -0.002058213 0.001755076 11 1 -0.007849956 -0.010424473 0.001705216 12 1 -0.000023216 0.008517700 0.001172671 13 1 0.006166421 0.008586558 -0.001129119 14 1 0.002294831 0.002490810 0.001530763 15 1 0.002608795 0.001107523 0.000924946 16 1 0.000313076 -0.008867403 0.004322216 ------------------------------------------------------------------- Cartesian Forces: Max 0.062817941 RMS 0.017538503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028845977 RMS 0.011614906 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 --- -0.12544 0.00224 0.00562 0.01512 0.01869 Eigenvalues --- 0.02100 0.03079 0.03927 0.04697 0.05232 Eigenvalues --- 0.05353 0.05463 0.05811 0.06962 0.07425 Eigenvalues --- 0.07772 0.07847 0.07938 0.08085 0.08194 Eigenvalues --- 0.08303 0.10176 0.12295 0.15744 0.15910 Eigenvalues --- 0.17027 0.17082 0.29551 0.34097 0.35442 Eigenvalues --- 0.36883 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39724 0.553831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D20 1 0.58434 -0.58151 -0.16684 0.16592 0.16465 D36 D42 D4 D39 D3 1 -0.16442 -0.16340 0.16202 -0.16089 0.16071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05392 0.05392 -0.00674 -0.12544 2 R2 -0.58151 -0.58151 -0.01882 0.00224 3 R3 0.00007 0.00007 0.00146 0.00562 4 R4 0.00010 0.00010 -0.00315 0.01512 5 R5 -0.05716 -0.05716 -0.00097 0.01869 6 R6 0.00009 0.00009 0.00699 0.02100 7 R7 0.58434 0.58434 0.00072 0.03079 8 R8 0.00005 0.00005 0.00000 0.03927 9 R9 0.00007 0.00007 -0.00840 0.04697 10 R10 -0.05750 -0.05750 0.00085 0.05232 11 R11 0.00005 0.00005 0.00049 0.05353 12 R12 0.00003 0.00003 -0.00127 0.05463 13 R13 0.05415 0.05415 -0.00030 0.05811 14 R14 0.00009 0.00009 0.00116 0.06962 15 R15 0.00007 0.00007 0.00047 0.07425 16 R16 0.00004 0.00004 -0.00220 0.07772 17 A1 0.11393 0.11393 0.00137 0.07847 18 A2 -0.02476 -0.02476 -0.00127 0.07938 19 A3 -0.02475 -0.02475 0.00148 0.08085 20 A4 0.03249 0.03249 0.00304 0.08194 21 A5 0.00144 0.00144 0.00106 0.08303 22 A6 -0.02835 -0.02835 -0.00107 0.10176 23 A7 0.00063 0.00063 -0.00021 0.12295 24 A8 -0.00005 -0.00005 0.00166 0.15744 25 A9 -0.00067 -0.00067 0.00086 0.15910 26 A10 -0.11084 -0.11084 -0.00692 0.17027 27 A11 0.02450 0.02450 0.00195 0.17082 28 A12 0.01831 0.01831 -0.00561 0.29551 29 A13 -0.03390 -0.03390 0.00760 0.34097 30 A14 -0.00344 -0.00344 -0.00500 0.35442 31 A15 0.02541 0.02541 -0.00063 0.36883 32 A16 -0.11159 -0.11159 0.00078 0.37229 33 A17 -0.00348 -0.00348 0.00000 0.37230 34 A18 -0.03389 -0.03389 0.00000 0.37230 35 A19 0.01241 0.01241 0.00000 0.37230 36 A20 0.02212 0.02212 0.00000 0.37230 37 A21 0.02253 0.02253 0.00000 0.37230 38 A22 0.00037 0.00037 0.00000 0.37230 39 A23 -0.00086 -0.00086 -0.00001 0.37230 40 A24 0.00016 0.00016 0.00052 0.37232 41 A25 0.11488 0.11488 -0.01458 0.39724 42 A26 -0.00062 -0.00062 -0.04538 0.55383 43 A27 0.03205 0.03205 0.000001000.00000 44 A28 -0.01822 -0.01822 0.000001000.00000 45 A29 -0.02244 -0.02244 0.000001000.00000 46 A30 -0.02480 -0.02480 0.000001000.00000 47 D1 0.05980 0.05980 0.000001000.00000 48 D2 0.06112 0.06112 0.000001000.00000 49 D3 0.16071 0.16071 0.000001000.00000 50 D4 0.16202 0.16202 0.000001000.00000 51 D5 -0.00064 -0.00064 0.000001000.00000 52 D6 0.00068 0.00068 0.000001000.00000 53 D7 -0.00091 -0.00091 0.000001000.00000 54 D8 -0.01294 -0.01294 0.000001000.00000 55 D9 0.00026 0.00026 0.000001000.00000 56 D10 -0.00097 -0.00097 0.000001000.00000 57 D11 -0.01301 -0.01301 0.000001000.00000 58 D12 0.00019 0.00019 0.000001000.00000 59 D13 0.01309 0.01309 0.000001000.00000 60 D14 0.00105 0.00105 0.000001000.00000 61 D15 0.01425 0.01425 0.000001000.00000 62 D16 0.06509 0.06509 0.000001000.00000 63 D17 0.16592 0.16592 0.000001000.00000 64 D18 0.00358 0.00358 0.000001000.00000 65 D19 0.06381 0.06381 0.000001000.00000 66 D20 0.16465 0.16465 0.000001000.00000 67 D21 0.00230 0.00230 0.000001000.00000 68 D22 -0.00078 -0.00078 0.000001000.00000 69 D23 -0.00906 -0.00906 0.000001000.00000 70 D24 0.00169 0.00169 0.000001000.00000 71 D25 -0.00242 -0.00242 0.000001000.00000 72 D26 -0.01070 -0.01070 0.000001000.00000 73 D27 0.00005 0.00005 0.000001000.00000 74 D28 0.00909 0.00909 0.000001000.00000 75 D29 0.00081 0.00081 0.000001000.00000 76 D30 0.01156 0.01156 0.000001000.00000 77 D31 -0.06508 -0.06508 0.000001000.00000 78 D32 -0.06266 -0.06266 0.000001000.00000 79 D33 -0.00185 -0.00185 0.000001000.00000 80 D34 0.00057 0.00057 0.000001000.00000 81 D35 -0.16684 -0.16684 0.000001000.00000 82 D36 -0.16442 -0.16442 0.000001000.00000 83 D37 -0.05927 -0.05927 0.000001000.00000 84 D38 0.00081 0.00081 0.000001000.00000 85 D39 -0.16089 -0.16089 0.000001000.00000 86 D40 -0.06179 -0.06179 0.000001000.00000 87 D41 -0.00171 -0.00171 0.000001000.00000 88 D42 -0.16340 -0.16340 0.000001000.00000 RFO step: Lambda0=3.615794194D-04 Lambda=-2.20711011D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.06813158 RMS(Int)= 0.00238835 Iteration 2 RMS(Cart)= 0.00295960 RMS(Int)= 0.00108224 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00108223 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60959 -0.02318 0.00000 -0.00742 -0.00750 2.60208 R2 4.86903 0.02234 0.00000 -0.16891 -0.16886 4.70017 R3 2.02618 0.00098 0.00000 0.00023 0.00023 2.02640 R4 2.02802 0.00104 0.00000 0.00057 0.00057 2.02859 R5 2.64610 -0.02605 0.00000 0.00570 0.00562 2.65172 R6 2.02800 -0.00507 0.00000 0.00006 0.00006 2.02807 R7 4.76952 0.01226 0.00000 -0.14612 -0.14618 4.62334 R8 2.02508 0.00061 0.00000 -0.00008 -0.00008 2.02500 R9 2.02651 0.00081 0.00000 0.00050 0.00050 2.02701 R10 2.65229 -0.02885 0.00000 0.00716 0.00725 2.65954 R11 2.02504 0.00074 0.00000 0.00103 0.00103 2.02607 R12 2.02381 0.00058 0.00000 0.00073 0.00073 2.02454 R13 2.61352 -0.02565 0.00000 -0.00461 -0.00453 2.60900 R14 2.02790 -0.00591 0.00000 0.00200 0.00200 2.02990 R15 2.02645 0.00089 0.00000 0.00108 0.00108 2.02754 R16 2.02468 0.00089 0.00000 0.00115 0.00115 2.02583 A1 1.47983 0.01403 0.00000 0.05521 0.05602 1.53585 A2 2.08909 0.00013 0.00000 0.02055 0.02083 2.10992 A3 2.06276 -0.00118 0.00000 0.01954 0.02066 2.08342 A4 1.79993 -0.00008 0.00000 -0.04832 -0.04994 1.74999 A5 1.91132 -0.02098 0.00000 -0.07614 -0.07734 1.83398 A6 2.00278 0.00473 0.00000 0.00028 -0.00438 1.99841 A7 2.12623 0.02006 0.00000 -0.00440 -0.00479 2.12144 A8 2.08127 -0.01050 0.00000 -0.00292 -0.00386 2.07742 A9 2.07251 -0.01046 0.00000 0.00195 0.00101 2.07352 A10 1.50009 0.01572 0.00000 0.05125 0.05178 1.55187 A11 2.08972 -0.00045 0.00000 0.01744 0.01807 2.10779 A12 2.05906 -0.00123 0.00000 0.00987 0.01037 2.06943 A13 1.79877 0.00038 0.00000 -0.06507 -0.06597 1.73280 A14 1.82649 -0.01821 0.00000 -0.04232 -0.04320 1.78330 A15 2.03704 0.00269 0.00000 0.00111 -0.00213 2.03491 A16 1.50551 0.01666 0.00000 0.05271 0.05324 1.55876 A17 1.76381 -0.01648 0.00000 -0.02585 -0.02650 1.73731 A18 1.78293 0.00057 0.00000 -0.05849 -0.05933 1.72360 A19 2.06430 -0.00070 0.00000 0.00475 0.00481 2.06912 A20 2.09137 -0.00070 0.00000 0.01788 0.01885 2.11023 A21 2.06081 0.00118 0.00000 -0.00859 -0.01047 2.05034 A22 2.12176 0.01894 0.00000 -0.00312 -0.00389 2.11787 A23 2.07427 -0.01055 0.00000 -0.00210 -0.00227 2.07200 A24 2.07669 -0.00969 0.00000 -0.00171 -0.00191 2.07479 A25 1.48560 0.01478 0.00000 0.05843 0.05910 1.54470 A26 1.84211 -0.01902 0.00000 -0.06067 -0.06169 1.78042 A27 1.78614 0.00004 0.00000 -0.04379 -0.04528 1.74086 A28 2.06741 -0.00077 0.00000 0.01467 0.01549 2.08290 A29 2.09189 -0.00010 0.00000 0.02081 0.02146 2.11336 A30 2.03230 0.00280 0.00000 -0.01162 -0.01486 2.01744 D1 1.71295 -0.02539 0.00000 -0.09540 -0.09515 1.61780 D2 -1.34212 -0.01271 0.00000 -0.02240 -0.02235 -1.36447 D3 -2.78732 -0.01757 0.00000 -0.11932 -0.11926 -2.90658 D4 0.44080 -0.00489 0.00000 -0.04632 -0.04646 0.39434 D5 -0.19585 -0.00892 0.00000 -0.04012 -0.03993 -0.23578 D6 3.03227 0.00376 0.00000 0.03288 0.03287 3.06514 D7 0.00184 0.00032 0.00000 -0.00200 -0.00216 -0.00032 D8 -2.06118 -0.00187 0.00000 -0.02984 -0.02846 -2.08964 D9 2.08792 0.00322 0.00000 0.03005 0.02892 2.11684 D10 -2.08051 -0.00284 0.00000 -0.03377 -0.03246 -2.11297 D11 2.13966 -0.00504 0.00000 -0.06162 -0.05876 2.08090 D12 0.00557 0.00006 0.00000 -0.00173 -0.00137 0.00419 D13 2.06294 0.00222 0.00000 0.03176 0.02980 2.09274 D14 -0.00008 0.00002 0.00000 0.00392 0.00350 0.00343 D15 -2.13417 0.00512 0.00000 0.06381 0.06089 -2.07328 D16 -1.72223 0.02457 0.00000 0.09851 0.09850 -1.62373 D17 2.76785 0.01521 0.00000 0.14335 0.14339 2.91124 D18 0.10071 0.01218 0.00000 0.07832 0.07832 0.17902 D19 1.33326 0.01194 0.00000 0.02563 0.02563 1.35889 D20 -0.45984 0.00258 0.00000 0.07048 0.07051 -0.38933 D21 -3.12699 -0.00045 0.00000 0.00545 0.00544 -3.12155 D22 -0.00452 -0.00032 0.00000 -0.00036 -0.00023 -0.00475 D23 2.05662 0.00158 0.00000 0.01354 0.01312 2.06974 D24 -2.09406 -0.00315 0.00000 -0.02699 -0.02586 -2.11993 D25 2.08292 0.00280 0.00000 0.02590 0.02454 2.10745 D26 -2.13912 0.00470 0.00000 0.03980 0.03789 -2.10124 D27 -0.00663 -0.00002 0.00000 -0.00073 -0.00109 -0.00772 D28 -2.06184 -0.00205 0.00000 -0.02135 -0.02033 -2.08218 D29 -0.00070 -0.00015 0.00000 -0.00745 -0.00698 -0.00768 D30 2.13180 -0.00487 0.00000 -0.04798 -0.04596 2.08584 D31 1.71179 -0.02388 0.00000 -0.10342 -0.10338 1.60841 D32 -1.27326 -0.01325 0.00000 -0.05184 -0.05194 -1.32520 D33 -0.04315 -0.01406 0.00000 -0.10241 -0.10241 -0.14556 D34 -3.02820 -0.00342 0.00000 -0.05083 -0.05097 -3.07917 D35 -2.79339 -0.01373 0.00000 -0.13980 -0.13955 -2.93294 D36 0.50475 -0.00309 0.00000 -0.08822 -0.08811 0.41664 D37 -1.69889 0.02461 0.00000 0.10158 0.10139 -1.59749 D38 0.13457 0.01086 0.00000 0.06478 0.06477 0.19934 D39 2.81392 0.01617 0.00000 0.11828 0.11800 2.93192 D40 1.28595 0.01389 0.00000 0.04990 0.04984 1.33579 D41 3.11941 0.00014 0.00000 0.01309 0.01322 3.13263 D42 -0.48443 0.00545 0.00000 0.06660 0.06645 -0.41798 Item Value Threshold Converged? Maximum Force 0.028846 0.000450 NO RMS Force 0.011615 0.000300 NO Maximum Displacement 0.227257 0.001800 NO RMS Displacement 0.068437 0.001200 NO Predicted change in Energy=-2.595977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.141695 0.910930 -0.509143 2 6 0 -5.844808 0.495010 -0.711932 3 6 0 -4.919188 0.437017 0.341118 4 6 0 -4.191909 2.700788 -0.235167 5 6 0 -5.128720 2.716109 -1.285324 6 6 0 -6.404517 3.211108 -1.102474 7 1 0 -7.893915 0.752489 -1.256770 8 1 0 -5.495057 0.351266 -1.716315 9 1 0 -4.909924 2.163756 -2.180247 10 1 0 -6.633478 3.756767 -0.207485 11 1 0 -7.050293 3.398920 -1.937300 12 1 0 -7.519204 0.988385 0.492783 13 1 0 -3.987327 -0.078957 0.224073 14 1 0 -5.275710 0.562610 1.344957 15 1 0 -4.438203 3.204592 0.678634 16 1 0 -3.157237 2.496625 -0.423675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376964 0.000000 3 C 2.426329 1.403228 0.000000 4 C 3.461198 2.797291 2.446568 0.000000 5 C 2.813040 2.403090 2.807752 1.407366 0.000000 6 C 2.487225 2.800533 3.462042 2.430696 1.380622 7 H 1.072327 2.135880 3.391425 4.306320 3.391596 8 H 2.117051 1.073207 2.138225 3.067938 2.431550 9 H 3.056625 2.411362 3.055976 2.141795 1.074175 10 H 2.906556 3.393453 3.776307 2.660285 2.123441 11 H 2.870206 3.374524 4.301821 3.399265 2.140969 12 H 1.073484 2.120933 2.662159 3.812234 3.443996 13 H 3.386373 2.157725 1.071585 2.824843 3.375419 14 H 2.653472 2.135236 1.072648 2.871101 3.402578 15 H 3.739060 3.354705 2.829264 1.072153 2.138354 16 H 4.289247 3.363420 2.816268 1.071338 2.162720 6 7 8 9 10 6 C 0.000000 7 H 2.878702 0.000000 8 H 3.063105 2.475214 0.000000 9 H 2.119516 3.427636 1.960288 0.000000 10 H 1.072927 3.422776 3.894869 3.065960 0.000000 11 H 1.072023 2.859794 3.428672 2.483109 1.814951 12 H 2.954297 1.804713 3.063202 3.915983 2.989788 13 H 4.292676 4.259769 2.494684 3.414923 4.679865 14 H 3.778712 3.695948 3.076388 3.889026 3.802137 15 H 2.653070 4.658385 3.872233 3.078808 2.430913 16 H 3.393536 5.115876 3.426206 2.503650 3.703910 11 12 13 14 15 11 H 0.000000 12 H 3.454832 0.000000 13 H 5.113602 3.699402 0.000000 14 H 4.686898 2.437365 1.824258 0.000000 15 H 3.701876 3.799827 3.345386 2.850521 0.000000 16 H 4.273299 4.705470 2.782490 3.369926 1.832260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242908 -1.206797 -0.208745 2 6 0 -1.192616 -0.011722 0.473380 3 6 0 -1.222280 1.219426 -0.199260 4 6 0 1.224271 1.220737 -0.208193 5 6 0 1.210474 -0.010976 0.472522 6 6 0 1.244314 -1.209875 -0.211300 7 1 0 -1.434644 -2.127298 0.306813 8 1 0 -0.981222 -0.021153 1.525519 9 1 0 0.979060 -0.018416 1.521448 10 1 0 1.466499 -1.210334 -1.260969 11 1 0 1.425135 -2.134214 0.300691 12 1 0 -1.523246 -1.210182 -1.244972 13 1 0 -1.393662 2.132178 0.335348 14 1 0 -1.452336 1.226151 -1.246926 15 1 0 1.398113 1.219612 -1.266157 16 1 0 1.388771 2.138892 0.318776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4359727 3.4832683 2.2834227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0804584206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 -0.000482 0.000706 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. 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) = -231.555219576 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014706911 -0.008989390 -0.007323121 2 6 -0.015575595 -0.037915964 0.042236183 3 6 -0.010500663 0.015821838 -0.028679865 4 6 -0.025489376 -0.020680550 -0.021489377 5 6 0.011355383 0.051110924 0.022156694 6 6 0.018925901 -0.009443345 -0.006312317 7 1 0.002152739 0.008442236 -0.004811111 8 1 -0.002735607 -0.009682519 0.003185219 9 1 0.004801665 0.013236857 -0.002745251 10 1 -0.001221562 -0.002205849 0.001744683 11 1 -0.003256342 -0.008286915 0.000268899 12 1 0.001845718 0.006043759 0.000943683 13 1 0.002666069 0.004630755 -0.001756121 14 1 0.001192978 0.001680780 0.000775396 15 1 0.001776668 0.000873431 0.000596702 16 1 -0.000644887 -0.004636046 0.001209703 ------------------------------------------------------------------- Cartesian Forces: Max 0.051110924 RMS 0.015046117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030678889 RMS 0.009325538 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 --- -0.17610 0.00552 0.01353 0.01532 0.01861 Eigenvalues --- 0.02047 0.03162 0.04060 0.05246 0.05416 Eigenvalues --- 0.05579 0.05650 0.06135 0.06911 0.07531 Eigenvalues --- 0.07759 0.07943 0.07950 0.08047 0.08222 Eigenvalues --- 0.08258 0.09804 0.12640 0.15597 0.15775 Eigenvalues --- 0.17325 0.17364 0.33954 0.34180 0.35354 Eigenvalues --- 0.36942 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.40112 0.552061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.58888 -0.53465 -0.20455 0.20299 -0.19970 R1 D42 D35 D20 D36 1 0.19142 -0.12725 -0.12603 0.12594 -0.12483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05448 0.19142 -0.00132 -0.17610 2 R2 -0.58370 -0.53465 -0.00002 0.00552 3 R3 0.00004 -0.00072 -0.03107 0.01353 4 R4 0.00006 -0.00202 -0.00765 0.01532 5 R5 -0.05645 -0.19970 0.00056 0.01861 6 R6 0.00006 -0.00594 0.00656 0.02047 7 R7 0.58243 0.58888 0.00036 0.03162 8 R8 0.00003 -0.00154 -0.00004 0.04060 9 R9 0.00005 -0.00004 -0.01382 0.05246 10 R10 -0.05672 -0.20455 0.00712 0.05416 11 R11 0.00004 0.00058 0.00087 0.05579 12 R12 0.00002 -0.00070 -0.00986 0.05650 13 R13 0.05482 0.20299 -0.00200 0.06135 14 R14 0.00007 -0.00677 0.00308 0.06911 15 R15 0.00005 -0.00194 0.00095 0.07531 16 R16 0.00004 -0.00054 0.00167 0.07759 17 A1 0.11231 0.11328 0.00003 0.07943 18 A2 -0.02173 -0.01920 0.00269 0.07950 19 A3 -0.01911 -0.03413 -0.00235 0.08047 20 A4 0.03055 0.00064 -0.00265 0.08222 21 A5 -0.00067 0.00058 0.00027 0.08258 22 A6 -0.02395 0.00003 0.00145 0.09804 23 A7 0.00041 0.01033 -0.00071 0.12640 24 A8 0.00014 0.00903 0.00223 0.15597 25 A9 -0.00073 -0.01862 0.00169 0.15775 26 A10 -0.10971 -0.10702 0.00734 0.17325 27 A11 0.02067 0.01624 -0.01090 0.17364 28 A12 0.01555 0.02746 0.01779 0.33954 29 A13 -0.03274 0.00529 -0.00159 0.34180 30 A14 -0.00249 -0.01698 -0.00761 0.35354 31 A15 0.02184 0.00422 -0.00412 0.36942 32 A16 -0.11032 -0.10524 0.00080 0.37230 33 A17 -0.00240 -0.02062 0.00000 0.37230 34 A18 -0.03257 0.00204 0.00000 0.37230 35 A19 0.01128 0.02320 0.00000 0.37230 36 A20 0.01952 0.01748 0.00000 0.37230 37 A21 0.01985 0.00275 0.00000 0.37230 38 A22 0.00009 0.01155 0.00000 0.37230 39 A23 -0.00084 -0.01821 -0.00009 0.37231 40 A24 0.00042 0.00632 0.00086 0.37233 41 A25 0.11309 0.10870 -0.02841 0.40112 42 A26 -0.00172 0.00026 -0.06944 0.55206 43 A27 0.03015 0.00096 0.000001000.00000 44 A28 -0.01440 -0.02729 0.000001000.00000 45 A29 -0.02044 -0.01732 0.000001000.00000 46 A30 -0.02161 0.00000 0.000001000.00000 47 D1 0.06034 0.05670 0.000001000.00000 48 D2 0.06179 0.05303 0.000001000.00000 49 D3 0.16196 0.12418 0.000001000.00000 50 D4 0.16341 0.12051 0.000001000.00000 51 D5 -0.00115 -0.00488 0.000001000.00000 52 D6 0.00031 -0.00854 0.000001000.00000 53 D7 -0.00078 0.00064 0.000001000.00000 54 D8 -0.01187 0.00362 0.000001000.00000 55 D9 0.00158 0.00321 0.000001000.00000 56 D10 -0.00211 -0.00141 0.000001000.00000 57 D11 -0.01320 0.00157 0.000001000.00000 58 D12 0.00025 0.00116 0.000001000.00000 59 D13 0.01188 -0.00192 0.000001000.00000 60 D14 0.00079 0.00106 0.000001000.00000 61 D15 0.01424 0.00066 0.000001000.00000 62 D16 0.06489 0.06306 0.000001000.00000 63 D17 0.16728 0.11984 0.000001000.00000 64 D18 0.00285 -0.01276 0.000001000.00000 65 D19 0.06352 0.06916 0.000001000.00000 66 D20 0.16591 0.12594 0.000001000.00000 67 D21 0.00148 -0.00666 0.000001000.00000 68 D22 -0.00052 0.00245 0.000001000.00000 69 D23 -0.00968 0.00493 0.000001000.00000 70 D24 0.00131 0.00273 0.000001000.00000 71 D25 -0.00169 0.00016 0.000001000.00000 72 D26 -0.01084 0.00263 0.000001000.00000 73 D27 0.00014 0.00044 0.000001000.00000 74 D28 0.00967 0.00118 0.000001000.00000 75 D29 0.00051 0.00365 0.000001000.00000 76 D30 0.01149 0.00145 0.000001000.00000 77 D31 -0.06462 -0.06628 0.000001000.00000 78 D32 -0.06280 -0.06508 0.000001000.00000 79 D33 -0.00208 0.01321 0.000001000.00000 80 D34 -0.00026 0.01441 0.000001000.00000 81 D35 -0.16770 -0.12603 0.000001000.00000 82 D36 -0.16588 -0.12483 0.000001000.00000 83 D37 -0.05967 -0.05742 0.000001000.00000 84 D38 0.00143 0.00213 0.000001000.00000 85 D39 -0.16203 -0.12321 0.000001000.00000 86 D40 -0.06164 -0.06147 0.000001000.00000 87 D41 -0.00054 -0.00192 0.000001000.00000 88 D42 -0.16400 -0.12725 0.000001000.00000 RFO step: Lambda0=9.890960814D-06 Lambda=-3.70000045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.06634969 RMS(Int)= 0.00248712 Iteration 2 RMS(Cart)= 0.00333242 RMS(Int)= 0.00088437 Iteration 3 RMS(Cart)= 0.00001071 RMS(Int)= 0.00088435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60208 -0.01818 0.00000 -0.01869 -0.01875 2.58333 R2 4.70017 0.01538 0.00000 -0.14962 -0.14978 4.55039 R3 2.02640 0.00060 0.00000 0.00023 0.00023 2.02664 R4 2.02859 0.00067 0.00000 0.00094 0.00094 2.02953 R5 2.65172 -0.02770 0.00000 -0.03851 -0.03853 2.61318 R6 2.02807 -0.00258 0.00000 0.00574 0.00574 2.03381 R7 4.62334 0.00602 0.00000 -0.14761 -0.14745 4.47590 R8 2.02500 0.00028 0.00000 -0.00040 -0.00040 2.02460 R9 2.02701 0.00053 0.00000 0.00085 0.00085 2.02786 R10 2.65954 -0.03068 0.00000 -0.04526 -0.04521 2.61432 R11 2.02607 0.00051 0.00000 0.00140 0.00140 2.02748 R12 2.02454 0.00005 0.00000 -0.00046 -0.00046 2.02408 R13 2.60900 -0.02143 0.00000 -0.02468 -0.02463 2.58436 R14 2.02990 -0.00354 0.00000 0.00664 0.00664 2.03654 R15 2.02754 0.00059 0.00000 0.00141 0.00141 2.02895 R16 2.02583 0.00030 0.00000 0.00018 0.00018 2.02601 A1 1.53585 0.01019 0.00000 0.06364 0.06432 1.60017 A2 2.10992 -0.00062 0.00000 0.00540 0.00564 2.11555 A3 2.08342 -0.00082 0.00000 0.00612 0.00747 2.09089 A4 1.74999 0.00084 0.00000 -0.03532 -0.03634 1.71365 A5 1.83398 -0.01654 0.00000 -0.08952 -0.09013 1.74385 A6 1.99841 0.00363 0.00000 0.01511 0.01173 2.01014 A7 2.12144 0.01245 0.00000 -0.01230 -0.01356 2.10788 A8 2.07742 -0.00636 0.00000 0.00235 0.00094 2.07836 A9 2.07352 -0.00745 0.00000 -0.00311 -0.00445 2.06907 A10 1.55187 0.01176 0.00000 0.06296 0.06408 1.61596 A11 2.10779 -0.00106 0.00000 0.00196 0.00239 2.11018 A12 2.06943 -0.00052 0.00000 0.00448 0.00542 2.07484 A13 1.73280 0.00188 0.00000 -0.03781 -0.03871 1.69409 A14 1.78330 -0.01428 0.00000 -0.05593 -0.05665 1.72665 A15 2.03491 0.00169 0.00000 0.00569 0.00377 2.03869 A16 1.55876 0.01279 0.00000 0.06384 0.06491 1.62366 A17 1.73731 -0.01294 0.00000 -0.03871 -0.03929 1.69802 A18 1.72360 0.00173 0.00000 -0.03233 -0.03320 1.69040 A19 2.06912 -0.00019 0.00000 0.00294 0.00350 2.07261 A20 2.11023 -0.00131 0.00000 0.00195 0.00233 2.11255 A21 2.05034 0.00085 0.00000 -0.00232 -0.00339 2.04695 A22 2.11787 0.01150 0.00000 -0.01404 -0.01499 2.10288 A23 2.07200 -0.00716 0.00000 -0.00449 -0.00552 2.06648 A24 2.07479 -0.00583 0.00000 0.00352 0.00240 2.07719 A25 1.54470 0.01113 0.00000 0.06640 0.06704 1.61174 A26 1.78042 -0.01503 0.00000 -0.07166 -0.07220 1.70822 A27 1.74086 0.00070 0.00000 -0.03110 -0.03201 1.70885 A28 2.08290 -0.00056 0.00000 0.00423 0.00553 2.08843 A29 2.11336 -0.00095 0.00000 0.00441 0.00470 2.11805 A30 2.01744 0.00254 0.00000 0.00512 0.00287 2.02031 D1 1.61780 -0.02078 0.00000 -0.11693 -0.11669 1.50111 D2 -1.36447 -0.01012 0.00000 -0.02106 -0.02094 -1.38541 D3 -2.90658 -0.01372 0.00000 -0.11944 -0.11931 -3.02588 D4 0.39434 -0.00305 0.00000 -0.02356 -0.02355 0.37079 D5 -0.23578 -0.00746 0.00000 -0.05102 -0.05094 -0.28673 D6 3.06514 0.00321 0.00000 0.04486 0.04481 3.10994 D7 -0.00032 0.00028 0.00000 -0.00043 -0.00042 -0.00074 D8 -2.08964 -0.00034 0.00000 -0.01351 -0.01200 -2.10164 D9 2.11684 0.00143 0.00000 0.01405 0.01356 2.13040 D10 -2.11297 -0.00109 0.00000 -0.01564 -0.01480 -2.12777 D11 2.08090 -0.00171 0.00000 -0.02871 -0.02639 2.05452 D12 0.00419 0.00006 0.00000 -0.00115 -0.00082 0.00337 D13 2.09274 0.00049 0.00000 0.01418 0.01233 2.10507 D14 0.00343 -0.00013 0.00000 0.00110 0.00075 0.00417 D15 -2.07328 0.00163 0.00000 0.02866 0.02631 -2.04697 D16 -1.62373 0.01995 0.00000 0.11698 0.11659 -1.50714 D17 2.91124 0.01078 0.00000 0.12306 0.12264 3.03388 D18 0.17902 0.01009 0.00000 0.08843 0.08841 0.26744 D19 1.35889 0.00940 0.00000 0.02180 0.02182 1.38070 D20 -0.38933 0.00023 0.00000 0.02789 0.02787 -0.36146 D21 -3.12155 -0.00046 0.00000 -0.00675 -0.00636 -3.12790 D22 -0.00475 -0.00023 0.00000 0.00026 0.00022 -0.00453 D23 2.06974 0.00093 0.00000 0.01203 0.01135 2.08109 D24 -2.11993 -0.00124 0.00000 -0.01018 -0.00981 -2.12974 D25 2.10745 0.00094 0.00000 0.01066 0.00996 2.11741 D26 -2.10124 0.00210 0.00000 0.02243 0.02109 -2.08015 D27 -0.00772 -0.00007 0.00000 0.00022 -0.00007 -0.00779 D28 -2.08218 -0.00107 0.00000 -0.01373 -0.01272 -2.09489 D29 -0.00768 0.00009 0.00000 -0.00196 -0.00158 -0.00927 D30 2.08584 -0.00209 0.00000 -0.02417 -0.02275 2.06309 D31 1.60841 -0.01907 0.00000 -0.11440 -0.11393 1.49448 D32 -1.32520 -0.01002 0.00000 -0.03164 -0.03166 -1.35686 D33 -0.14556 -0.01132 0.00000 -0.10565 -0.10560 -0.25116 D34 -3.07917 -0.00228 0.00000 -0.02289 -0.02333 -3.10250 D35 -2.93294 -0.00942 0.00000 -0.11337 -0.11282 -3.04576 D36 0.41664 -0.00037 0.00000 -0.03061 -0.03055 0.38609 D37 -1.59749 0.01982 0.00000 0.11297 0.11274 -1.48476 D38 0.19934 0.00882 0.00000 0.06877 0.06881 0.26815 D39 2.93192 0.01231 0.00000 0.10862 0.10837 3.04029 D40 1.33579 0.01061 0.00000 0.02916 0.02903 1.36483 D41 3.13263 -0.00039 0.00000 -0.01504 -0.01490 3.11773 D42 -0.41798 0.00310 0.00000 0.02481 0.02467 -0.39332 Item Value Threshold Converged? Maximum Force 0.030679 0.000450 NO RMS Force 0.009326 0.000300 NO Maximum Displacement 0.231507 0.001800 NO RMS Displacement 0.066623 0.001200 NO Predicted change in Energy=-2.118134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.115158 0.938633 -0.516955 2 6 0 -5.855286 0.441981 -0.703655 3 6 0 -4.924497 0.471432 0.318599 4 6 0 -4.223521 2.664288 -0.238188 5 6 0 -5.109918 2.757955 -1.296220 6 6 0 -6.398599 3.165530 -1.087709 7 1 0 -7.873830 0.825556 -1.266473 8 1 0 -5.513330 0.246048 -1.705144 9 1 0 -4.862744 2.257091 -2.217880 10 1 0 -6.661065 3.645775 -0.163993 11 1 0 -7.070618 3.331471 -1.906425 12 1 0 -7.478823 1.110893 0.478788 13 1 0 -3.970673 -0.003821 0.208176 14 1 0 -5.261244 0.653696 1.321057 15 1 0 -4.480825 3.130118 0.693423 16 1 0 -3.191054 2.430772 -0.401671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367040 0.000000 3 C 2.390695 1.382837 0.000000 4 C 3.378929 2.796062 2.368543 0.000000 5 C 2.817476 2.504085 2.805390 1.383439 0.000000 6 C 2.407964 2.803642 3.377698 2.388283 1.367587 7 H 1.072449 2.130356 3.366961 4.214624 3.372574 8 H 2.111236 1.076245 2.119683 3.108609 2.576749 9 H 3.115260 2.563717 3.102599 2.119810 1.077691 10 H 2.767562 3.347359 3.650345 2.628772 2.115708 11 H 2.767360 3.357505 4.211459 3.366617 2.132045 12 H 1.073979 2.116953 2.638021 3.677510 3.387503 13 H 3.361818 2.140547 1.071373 2.716979 3.344920 14 H 2.626114 2.120652 1.073098 2.747834 3.361687 15 H 3.634190 3.326719 2.721388 1.072895 2.119657 16 H 4.199804 3.338355 2.713416 1.071095 2.142266 6 7 8 9 10 6 C 0.000000 7 H 2.771956 0.000000 8 H 3.112604 2.469863 0.000000 9 H 2.112203 3.467147 2.174961 0.000000 10 H 1.073673 3.261885 3.905200 3.062818 0.000000 11 H 1.072120 2.708190 3.462007 2.475077 1.817302 12 H 2.800416 1.812012 3.062790 3.928061 2.739986 13 H 4.197491 4.254068 2.470429 3.434132 4.549315 14 H 3.661289 3.681094 3.063921 3.905605 3.621796 15 H 2.617546 4.545843 3.890637 3.063287 2.398857 16 H 3.361378 5.025235 3.444564 2.474535 3.684250 11 12 13 14 15 11 H 0.000000 12 H 3.284332 0.000000 13 H 5.020494 3.690926 0.000000 14 H 4.567379 2.415803 1.826583 0.000000 15 H 3.675157 3.620958 3.212054 2.671263 0.000000 16 H 4.257529 4.571898 2.628109 3.226682 1.830799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209042 -1.187613 -0.204036 2 6 0 -1.244958 -0.001758 0.475121 3 6 0 -1.179652 1.202899 -0.200730 4 6 0 1.188859 1.192978 -0.208333 5 6 0 1.259115 -0.009240 0.472579 6 6 0 1.198908 -1.195282 -0.205633 7 1 0 -1.364365 -2.121525 0.299780 8 1 0 -1.086317 -0.003569 1.539609 9 1 0 1.088640 -0.006364 1.536697 10 1 0 1.345248 -1.207127 -1.269220 11 1 0 1.343799 -2.132190 0.295019 12 1 0 -1.394724 -1.202754 -1.261734 13 1 0 -1.305853 2.132104 0.317430 14 1 0 -1.349584 1.212626 -1.260243 15 1 0 1.321566 1.191610 -1.272988 16 1 0 1.322201 2.125279 0.301841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5285357 3.5587899 2.3438746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1205803681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001736 0.000358 0.001778 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724412. 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) = -231.576228711 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695799 0.001447775 -0.009033499 2 6 -0.008953583 -0.022773023 0.023571402 3 6 0.003977971 0.013240456 -0.015023532 4 6 -0.007356033 -0.019309821 -0.006539515 5 6 0.007333235 0.027743845 0.010262576 6 6 -0.001431509 -0.007034015 -0.005958544 7 1 0.001474330 0.004268237 -0.002578211 8 1 -0.003276625 -0.007687788 0.003380766 9 1 0.002577264 0.011422442 -0.000990531 10 1 -0.000536077 -0.000877964 0.000385356 11 1 -0.001564269 -0.004451025 0.000016926 12 1 0.001283430 0.002987026 0.000034363 13 1 0.001328462 0.001490124 -0.000077424 14 1 0.001625282 0.000370292 0.000812346 15 1 0.002465907 0.000663246 0.000681353 16 1 0.000356416 -0.001499807 0.001056167 ------------------------------------------------------------------- Cartesian Forces: Max 0.027743845 RMS 0.008464820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014323628 RMS 0.005389892 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17573 0.00533 0.01111 0.01544 0.01820 Eigenvalues --- 0.02215 0.03372 0.04296 0.05284 0.05509 Eigenvalues --- 0.05657 0.05759 0.06373 0.06858 0.07573 Eigenvalues --- 0.07720 0.07804 0.07920 0.07942 0.08467 Eigenvalues --- 0.08517 0.09339 0.13295 0.15247 0.15438 Eigenvalues --- 0.17626 0.17659 0.33777 0.34285 0.35329 Eigenvalues --- 0.36900 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37233 Eigenvalues --- 0.40980 0.542021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.59645 -0.53177 -0.20367 0.20280 -0.19902 R1 D42 D3 D20 D39 1 0.19118 -0.12765 0.12610 0.12500 -0.12483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05449 0.19118 -0.00199 -0.17573 2 R2 -0.58415 -0.53177 -0.00003 0.00533 3 R3 0.00003 -0.00071 -0.02543 0.01111 4 R4 0.00005 -0.00202 0.00450 0.01544 5 R5 -0.05653 -0.19902 -0.00206 0.01820 6 R6 0.00009 -0.00609 0.00952 0.02215 7 R7 0.58101 0.59645 0.00010 0.03372 8 R8 0.00002 -0.00152 -0.00006 0.04296 9 R9 0.00004 -0.00004 -0.00614 0.05284 10 R10 -0.05675 -0.20367 0.00286 0.05509 11 R11 0.00004 0.00056 -0.00918 0.05657 12 R12 0.00001 -0.00069 0.00249 0.05759 13 R13 0.05486 0.20280 0.00123 0.06373 14 R14 0.00011 -0.00696 0.00309 0.06858 15 R15 0.00005 -0.00196 -0.00003 0.07573 16 R16 0.00003 -0.00054 0.00039 0.07720 17 A1 0.11241 0.10809 0.00019 0.07804 18 A2 -0.02088 -0.01733 -0.00095 0.07920 19 A3 -0.01381 -0.02953 0.00024 0.07942 20 A4 0.02927 0.00284 -0.00101 0.08467 21 A5 -0.00157 0.00263 -0.00138 0.08517 22 A6 -0.02051 0.00154 0.00074 0.09339 23 A7 0.00018 0.00984 -0.00065 0.13295 24 A8 0.00028 0.00892 0.00070 0.15247 25 A9 -0.00085 -0.01710 -0.00044 0.15438 26 A10 -0.10965 -0.10592 0.00390 0.17626 27 A11 0.02032 0.01546 -0.00510 0.17659 28 A12 0.01329 0.02489 0.01552 0.33777 29 A13 -0.03190 0.00541 0.00393 0.34285 30 A14 -0.00235 -0.01600 -0.00177 0.35329 31 A15 0.01958 0.00287 -0.00161 0.36900 32 A16 -0.11001 -0.10413 0.00038 0.37230 33 A17 -0.00230 -0.02024 0.00000 0.37230 34 A18 -0.03176 0.00193 0.00000 0.37230 35 A19 0.01076 0.02219 0.00000 0.37230 36 A20 0.02018 0.01768 0.00000 0.37230 37 A21 0.01847 0.00217 0.00000 0.37230 38 A22 -0.00003 0.01112 -0.00023 0.37231 39 A23 -0.00098 -0.01706 0.00007 0.37231 40 A24 0.00050 0.00596 0.00085 0.37233 41 A25 0.11310 0.10343 0.00322 0.40980 42 A26 -0.00210 0.00207 -0.03637 0.54202 43 A27 0.02893 0.00311 0.000001000.00000 44 A28 -0.01100 -0.02438 0.000001000.00000 45 A29 -0.02065 -0.01643 0.000001000.00000 46 A30 -0.01917 0.00096 0.000001000.00000 47 D1 0.06094 0.05801 0.000001000.00000 48 D2 0.06281 0.05304 0.000001000.00000 49 D3 0.16235 0.12610 0.000001000.00000 50 D4 0.16422 0.12112 0.000001000.00000 51 D5 -0.00173 -0.00452 0.000001000.00000 52 D6 0.00015 -0.00949 0.000001000.00000 53 D7 -0.00057 0.00099 0.000001000.00000 54 D8 -0.00994 0.00647 0.000001000.00000 55 D9 0.00377 0.00429 0.000001000.00000 56 D10 -0.00404 -0.00201 0.000001000.00000 57 D11 -0.01341 0.00348 0.000001000.00000 58 D12 0.00030 0.00130 0.000001000.00000 59 D13 0.00986 -0.00506 0.000001000.00000 60 D14 0.00049 0.00042 0.000001000.00000 61 D15 0.01420 -0.00175 0.000001000.00000 62 D16 0.06608 0.05985 0.000001000.00000 63 D17 0.16799 0.11636 0.000001000.00000 64 D18 0.00272 -0.01526 0.000001000.00000 65 D19 0.06438 0.06849 0.000001000.00000 66 D20 0.16629 0.12500 0.000001000.00000 67 D21 0.00101 -0.00662 0.000001000.00000 68 D22 -0.00033 0.00279 0.000001000.00000 69 D23 -0.00916 0.00423 0.000001000.00000 70 D24 0.00265 0.00268 0.000001000.00000 71 D25 -0.00280 0.00084 0.000001000.00000 72 D26 -0.01163 0.00229 0.000001000.00000 73 D27 0.00018 0.00074 0.000001000.00000 74 D28 0.00911 0.00152 0.000001000.00000 75 D29 0.00028 0.00297 0.000001000.00000 76 D30 0.01209 0.00142 0.000001000.00000 77 D31 -0.06567 -0.06322 0.000001000.00000 78 D32 -0.06377 -0.06415 0.000001000.00000 79 D33 -0.00232 0.01572 0.000001000.00000 80 D34 -0.00041 0.01478 0.000001000.00000 81 D35 -0.16810 -0.12270 0.000001000.00000 82 D36 -0.16620 -0.12364 0.000001000.00000 83 D37 -0.06040 -0.05879 0.000001000.00000 84 D38 0.00189 0.00071 0.000001000.00000 85 D39 -0.16236 -0.12483 0.000001000.00000 86 D40 -0.06255 -0.06161 0.000001000.00000 87 D41 -0.00027 -0.00212 0.000001000.00000 88 D42 -0.16451 -0.12765 0.000001000.00000 RFO step: Lambda0=2.257759306D-05 Lambda=-2.53669028D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.06262381 RMS(Int)= 0.00191759 Iteration 2 RMS(Cart)= 0.00285932 RMS(Int)= 0.00051552 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00051551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58333 -0.00116 0.00000 0.01642 0.01643 2.59976 R2 4.55039 0.00625 0.00000 -0.18121 -0.18138 4.36901 R3 2.02664 0.00031 0.00000 0.00009 0.00009 2.02673 R4 2.02953 0.00008 0.00000 -0.00022 -0.00022 2.02930 R5 2.61318 -0.00533 0.00000 0.00199 0.00203 2.61521 R6 2.03381 -0.00279 0.00000 0.00160 0.00160 2.03541 R7 4.47590 0.00071 0.00000 -0.16196 -0.16179 4.31411 R8 2.02460 0.00053 0.00000 0.00103 0.00103 2.02563 R9 2.02786 0.00031 0.00000 0.00083 0.00083 2.02869 R10 2.61432 -0.00539 0.00000 0.00364 0.00364 2.61797 R11 2.02748 0.00029 0.00000 0.00115 0.00115 2.02863 R12 2.02408 0.00051 0.00000 0.00130 0.00130 2.02537 R13 2.58436 -0.00121 0.00000 0.01876 0.01873 2.60309 R14 2.03654 -0.00387 0.00000 0.00056 0.00056 2.03710 R15 2.02895 0.00007 0.00000 0.00022 0.00022 2.02916 R16 2.02601 0.00028 0.00000 0.00045 0.00045 2.02646 A1 1.60017 0.00695 0.00000 0.06209 0.06106 1.66123 A2 2.11555 -0.00048 0.00000 0.00262 0.00255 2.11810 A3 2.09089 -0.00042 0.00000 0.00055 0.00193 2.09282 A4 1.71365 0.00165 0.00000 -0.01358 -0.01342 1.70023 A5 1.74385 -0.01120 0.00000 -0.07679 -0.07676 1.66709 A6 2.01014 0.00173 0.00000 0.00651 0.00500 2.01514 A7 2.10788 0.01123 0.00000 0.00985 0.00907 2.11695 A8 2.07836 -0.00644 0.00000 -0.01370 -0.01416 2.06420 A9 2.06907 -0.00599 0.00000 -0.01008 -0.01062 2.05845 A10 1.61596 0.00790 0.00000 0.05768 0.05693 1.67289 A11 2.11018 -0.00070 0.00000 0.00253 0.00241 2.11260 A12 2.07484 0.00028 0.00000 0.00646 0.00744 2.08229 A13 1.69409 0.00265 0.00000 -0.00985 -0.00988 1.68421 A14 1.72665 -0.00992 0.00000 -0.05445 -0.05453 1.67212 A15 2.03869 0.00009 0.00000 -0.00704 -0.00787 2.03082 A16 1.62366 0.00775 0.00000 0.05466 0.05378 1.67744 A17 1.69802 -0.00878 0.00000 -0.03998 -0.04002 1.65800 A18 1.69040 0.00272 0.00000 -0.00613 -0.00610 1.68430 A19 2.07261 0.00047 0.00000 0.00556 0.00624 2.07886 A20 2.11255 -0.00069 0.00000 0.00345 0.00323 2.11579 A21 2.04695 -0.00044 0.00000 -0.01225 -0.01271 2.03424 A22 2.10288 0.01088 0.00000 0.01036 0.00987 2.11275 A23 2.06648 -0.00572 0.00000 -0.00900 -0.00926 2.05723 A24 2.07719 -0.00626 0.00000 -0.01273 -0.01291 2.06428 A25 1.61174 0.00655 0.00000 0.05856 0.05738 1.66912 A26 1.70822 -0.00989 0.00000 -0.06062 -0.06051 1.64771 A27 1.70885 0.00191 0.00000 -0.00979 -0.00955 1.69930 A28 2.08843 -0.00013 0.00000 -0.00014 0.00097 2.08941 A29 2.11805 -0.00054 0.00000 0.00331 0.00319 2.12124 A30 2.02031 0.00104 0.00000 0.00008 -0.00084 2.01947 D1 1.50111 -0.01432 0.00000 -0.10433 -0.10472 1.39639 D2 -1.38541 -0.00804 0.00000 -0.04021 -0.04047 -1.42588 D3 -3.02588 -0.00813 0.00000 -0.08133 -0.08157 -3.10746 D4 0.37079 -0.00185 0.00000 -0.01720 -0.01733 0.35346 D5 -0.28673 -0.00536 0.00000 -0.05194 -0.05195 -0.33868 D6 3.10994 0.00092 0.00000 0.01219 0.01229 3.12224 D7 -0.00074 0.00014 0.00000 -0.00090 -0.00081 -0.00155 D8 -2.10164 0.00033 0.00000 -0.00376 -0.00259 -2.10423 D9 2.13040 0.00108 0.00000 0.01225 0.01253 2.14293 D10 -2.12777 -0.00089 0.00000 -0.01353 -0.01351 -2.14128 D11 2.05452 -0.00069 0.00000 -0.01639 -0.01529 2.03923 D12 0.00337 0.00006 0.00000 -0.00037 -0.00017 0.00320 D13 2.10507 -0.00031 0.00000 0.00278 0.00143 2.10650 D14 0.00417 -0.00011 0.00000 -0.00008 -0.00036 0.00382 D15 -2.04697 0.00064 0.00000 0.01594 0.01476 -2.03221 D16 -1.50714 0.01384 0.00000 0.10687 0.10708 -1.40006 D17 3.03388 0.00598 0.00000 0.08258 0.08276 3.11664 D18 0.26744 0.00696 0.00000 0.07814 0.07830 0.34574 D19 1.38070 0.00751 0.00000 0.04254 0.04252 1.42322 D20 -0.36146 -0.00035 0.00000 0.01825 0.01819 -0.34326 D21 -3.12790 0.00063 0.00000 0.01381 0.01374 -3.11416 D22 -0.00453 -0.00005 0.00000 0.00101 0.00091 -0.00362 D23 2.08109 0.00063 0.00000 0.01101 0.01025 2.09134 D24 -2.12974 -0.00107 0.00000 -0.01118 -0.01150 -2.14124 D25 2.11741 0.00095 0.00000 0.01230 0.01238 2.12979 D26 -2.08015 0.00164 0.00000 0.02231 0.02171 -2.05844 D27 -0.00779 -0.00007 0.00000 0.00011 -0.00004 -0.00783 D28 -2.09489 -0.00056 0.00000 -0.00979 -0.00890 -2.10379 D29 -0.00927 0.00012 0.00000 0.00021 0.00044 -0.00883 D30 2.06309 -0.00158 0.00000 -0.02198 -0.02131 2.04178 D31 1.49448 -0.01324 0.00000 -0.10269 -0.10295 1.39154 D32 -1.35686 -0.00787 0.00000 -0.05657 -0.05657 -1.41343 D33 -0.25116 -0.00759 0.00000 -0.08849 -0.08865 -0.33981 D34 -3.10250 -0.00222 0.00000 -0.04237 -0.04228 3.13841 D35 -3.04576 -0.00534 0.00000 -0.07547 -0.07567 -3.12143 D36 0.38609 0.00003 0.00000 -0.02935 -0.02929 0.35679 D37 -1.48476 0.01375 0.00000 0.10020 0.10064 -1.38412 D38 0.26815 0.00611 0.00000 0.06420 0.06425 0.33239 D39 3.04029 0.00748 0.00000 0.07447 0.07474 3.11503 D40 1.36483 0.00846 0.00000 0.05444 0.05470 1.41953 D41 3.11773 0.00082 0.00000 0.01844 0.01831 3.13604 D42 -0.39332 0.00218 0.00000 0.02872 0.02880 -0.36451 Item Value Threshold Converged? Maximum Force 0.014324 0.000450 NO RMS Force 0.005390 0.000300 NO Maximum Displacement 0.233112 0.001800 NO RMS Displacement 0.062673 0.001200 NO Predicted change in Energy=-1.293987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.108754 0.980708 -0.535268 2 6 0 -5.866343 0.409407 -0.685823 3 6 0 -4.906039 0.505447 0.306044 4 6 0 -4.230026 2.619450 -0.228530 5 6 0 -5.102012 2.788709 -1.291655 6 6 0 -6.422541 3.119812 -1.081723 7 1 0 -7.864216 0.880655 -1.289932 8 1 0 -5.541540 0.149101 -1.679239 9 1 0 -4.828191 2.358542 -2.241412 10 1 0 -6.721781 3.544995 -0.142205 11 1 0 -7.098423 3.276273 -1.899435 12 1 0 -7.466299 1.234250 0.445066 13 1 0 -3.947195 0.039514 0.194080 14 1 0 -5.208412 0.738587 1.309388 15 1 0 -4.481596 3.042150 0.725645 16 1 0 -3.197818 2.379815 -0.389271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375731 0.000000 3 C 2.405333 1.383909 0.000000 4 C 3.326655 2.787640 2.282930 0.000000 5 C 2.804995 2.571441 2.793623 1.385368 0.000000 6 C 2.311983 2.795064 3.325744 2.405290 1.377497 7 H 1.072498 2.139748 3.382119 4.166212 3.357148 8 H 2.111019 1.077094 2.114755 3.150754 2.703874 9 H 3.163909 2.701248 3.151119 2.116027 1.077988 10 H 2.622939 3.295331 3.568850 2.659497 2.125290 11 H 2.670333 3.348104 4.165112 3.383939 2.143075 12 H 1.073860 2.125826 2.665598 3.584128 3.319999 13 H 3.378350 2.143403 1.071920 2.629575 3.331528 14 H 2.659450 2.126522 1.073538 2.619175 3.313570 15 H 3.569510 3.292583 2.605970 1.073505 2.125711 16 H 4.156228 3.330387 2.629589 1.071782 2.146496 6 7 8 9 10 6 C 0.000000 7 H 2.671255 0.000000 8 H 3.155679 2.466082 0.000000 9 H 2.113377 3.508121 2.388835 0.000000 10 H 1.073788 3.117875 3.909928 3.065946 0.000000 11 H 1.072358 2.587841 3.500225 2.472475 1.817121 12 H 2.641184 1.814824 3.065113 3.929479 2.497745 13 H 4.152498 4.272337 2.462370 3.476444 4.483281 14 H 3.586328 3.718863 3.064369 3.921352 3.503331 15 H 2.653276 4.491852 3.908539 3.064453 2.454474 16 H 3.380225 4.983367 3.483265 2.467589 3.719812 11 12 13 14 15 11 H 0.000000 12 H 3.130795 0.000000 13 H 4.978921 3.724846 0.000000 14 H 4.506499 2.467952 1.822987 0.000000 15 H 3.713979 3.500811 3.095799 2.485040 0.000000 16 H 4.277727 4.497596 2.525644 3.101865 1.824777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162572 -1.195910 -0.199135 2 6 0 -1.281142 0.003049 0.465000 3 6 0 -1.136266 1.209279 -0.197740 4 6 0 1.146632 1.198707 -0.203768 5 6 0 1.290278 -0.007146 0.462960 6 6 0 1.149386 -1.206577 -0.199620 7 1 0 -1.305208 -2.130714 0.306879 8 1 0 -1.190553 0.002844 1.538278 9 1 0 1.198274 -0.003208 1.537008 10 1 0 1.231537 -1.236286 -1.269848 11 1 0 1.282595 -2.144255 0.303338 12 1 0 -1.266196 -1.228792 -1.267478 13 1 0 -1.251897 2.141274 0.319007 14 1 0 -1.247542 1.239088 -1.265079 15 1 0 1.237397 1.218179 -1.273251 16 1 0 1.273696 2.133463 0.304959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4855466 3.6765840 2.3762004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8377491203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000609 0.000478 0.000447 Ang= 0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.588522897 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007468207 0.003012785 -0.007433469 2 6 -0.009655912 -0.013780726 0.019122428 3 6 0.001258054 0.012041129 -0.013063443 4 6 -0.008905582 -0.015058363 -0.006520412 5 6 0.001199821 0.021509021 0.010433961 6 6 0.004801467 -0.010393678 -0.003374188 7 1 0.001298207 0.000803352 -0.001385002 8 1 -0.002848577 -0.006264642 0.003063959 9 1 0.001641698 0.008654760 -0.000243615 10 1 0.000418149 0.000878866 -0.000194407 11 1 0.000541406 -0.001693787 -0.000664998 12 1 0.000553044 0.000004896 0.000303905 13 1 -0.000225562 -0.000747757 -0.000121796 14 1 0.000541614 -0.000944670 0.000540034 15 1 0.001734838 0.001299308 0.000018974 16 1 0.000179130 0.000679504 -0.000481929 ------------------------------------------------------------------- Cartesian Forces: Max 0.021509021 RMS 0.006924154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010597945 RMS 0.004012883 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17549 0.00529 0.01379 0.01499 0.01771 Eigenvalues --- 0.02280 0.03507 0.04543 0.05218 0.05539 Eigenvalues --- 0.05827 0.06083 0.06380 0.06600 0.07212 Eigenvalues --- 0.07897 0.07914 0.07958 0.07985 0.08750 Eigenvalues --- 0.08757 0.08894 0.13980 0.15062 0.15177 Eigenvalues --- 0.18052 0.18127 0.33715 0.34278 0.35252 Eigenvalues --- 0.36908 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37233 Eigenvalues --- 0.41225 0.539151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.60844 -0.52812 -0.20355 0.20115 -0.19888 R1 D42 D3 D39 D20 1 0.18975 -0.12724 0.12683 -0.12541 0.12282 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05485 0.18975 -0.00262 -0.17549 2 R2 -0.58617 -0.52812 0.00006 0.00529 3 R3 0.00002 -0.00072 -0.01808 0.01379 4 R4 0.00003 -0.00200 0.00414 0.01499 5 R5 -0.05603 -0.19888 -0.00162 0.01771 6 R6 0.00006 -0.00623 0.00833 0.02280 7 R7 0.58274 0.60844 0.00015 0.03507 8 R8 0.00002 -0.00154 -0.00002 0.04543 9 R9 0.00003 -0.00006 -0.00140 0.05218 10 R10 -0.05610 -0.20355 0.00020 0.05539 11 R11 0.00003 0.00053 0.00006 0.05827 12 R12 0.00001 -0.00073 -0.00728 0.06083 13 R13 0.05510 0.20115 -0.00103 0.06380 14 R14 0.00007 -0.00708 0.00238 0.06600 15 R15 0.00003 -0.00196 -0.00005 0.07212 16 R16 0.00002 -0.00055 -0.00018 0.07897 17 A1 0.11137 0.10219 -0.00038 0.07914 18 A2 -0.02254 -0.01738 -0.00087 0.07958 19 A3 -0.01021 -0.02655 -0.00090 0.07985 20 A4 0.03058 0.00615 0.00007 0.08750 21 A5 -0.00269 0.00463 0.00108 0.08757 22 A6 -0.01842 0.00220 0.00045 0.08894 23 A7 0.00023 0.00870 -0.00062 0.13980 24 A8 0.00097 0.01007 0.00042 0.15062 25 A9 -0.00157 -0.01610 -0.00020 0.15177 26 A10 -0.10929 -0.10479 -0.00777 0.18052 27 A11 0.02232 0.01635 0.00214 0.18127 28 A12 0.01146 0.02295 0.00646 0.33715 29 A13 -0.03252 0.00344 0.00105 0.34278 30 A14 -0.00029 -0.01314 -0.00202 0.35252 31 A15 0.01827 0.00273 -0.00065 0.36908 32 A16 -0.10942 -0.10287 0.00021 0.37230 33 A17 -0.00038 -0.01804 0.00000 0.37230 34 A18 -0.03232 -0.00001 0.00000 0.37230 35 A19 0.01022 0.02134 0.00000 0.37230 36 A20 0.02261 0.01903 0.00003 0.37230 37 A21 0.01780 0.00263 -0.00019 0.37230 38 A22 0.00003 0.00984 -0.00003 0.37231 39 A23 -0.00163 -0.01645 0.00001 0.37231 40 A24 0.00118 0.00701 0.00017 0.37233 41 A25 0.11170 0.09757 -0.00560 0.41225 42 A26 -0.00275 0.00362 0.02801 0.53915 43 A27 0.03022 0.00620 0.000001000.00000 44 A28 -0.00883 -0.02263 0.000001000.00000 45 A29 -0.02273 -0.01694 0.000001000.00000 46 A30 -0.01779 0.00134 0.000001000.00000 47 D1 0.05943 0.05775 0.000001000.00000 48 D2 0.06103 0.05119 0.000001000.00000 49 D3 0.16239 0.12683 0.000001000.00000 50 D4 0.16398 0.12028 0.000001000.00000 51 D5 -0.00212 -0.00381 0.000001000.00000 52 D6 -0.00052 -0.01037 0.000001000.00000 53 D7 -0.00040 0.00124 0.000001000.00000 54 D8 -0.00746 0.00926 0.000001000.00000 55 D9 0.00661 0.00630 0.000001000.00000 56 D10 -0.00676 -0.00380 0.000001000.00000 57 D11 -0.01383 0.00421 0.000001000.00000 58 D12 0.00025 0.00125 0.000001000.00000 59 D13 0.00731 -0.00802 0.000001000.00000 60 D14 0.00024 0.00000 0.000001000.00000 61 D15 0.01432 -0.00296 0.000001000.00000 62 D16 0.06352 0.05301 0.000001000.00000 63 D17 0.16646 0.11169 0.000001000.00000 64 D18 0.00124 -0.01926 0.000001000.00000 65 D19 0.06237 0.06414 0.000001000.00000 66 D20 0.16531 0.12282 0.000001000.00000 67 D21 0.00009 -0.00813 0.000001000.00000 68 D22 -0.00017 0.00302 0.000001000.00000 69 D23 -0.00764 0.00486 0.000001000.00000 70 D24 0.00533 0.00441 0.000001000.00000 71 D25 -0.00535 -0.00044 0.000001000.00000 72 D26 -0.01282 0.00140 0.000001000.00000 73 D27 0.00014 0.00094 0.000001000.00000 74 D28 0.00761 0.00056 0.000001000.00000 75 D29 0.00013 0.00241 0.000001000.00000 76 D30 0.01310 0.00195 0.000001000.00000 77 D31 -0.06314 -0.05684 0.000001000.00000 78 D32 -0.06198 -0.05939 0.000001000.00000 79 D33 -0.00111 0.01969 0.000001000.00000 80 D34 0.00005 0.01715 0.000001000.00000 81 D35 -0.16647 -0.11830 0.000001000.00000 82 D36 -0.16531 -0.12084 0.000001000.00000 83 D37 -0.05906 -0.05860 0.000001000.00000 84 D38 0.00217 -0.00084 0.000001000.00000 85 D39 -0.16242 -0.12541 0.000001000.00000 86 D40 -0.06075 -0.06043 0.000001000.00000 87 D41 0.00048 -0.00267 0.000001000.00000 88 D42 -0.16411 -0.12724 0.000001000.00000 RFO step: Lambda0=3.922497660D-05 Lambda=-1.61269218D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.05996501 RMS(Int)= 0.00224091 Iteration 2 RMS(Cart)= 0.00335578 RMS(Int)= 0.00043608 Iteration 3 RMS(Cart)= 0.00000968 RMS(Int)= 0.00043604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59976 -0.00728 0.00000 -0.00509 -0.00503 2.59473 R2 4.36901 0.00472 0.00000 -0.19566 -0.19575 4.17327 R3 2.02673 -0.00001 0.00000 -0.00080 -0.00080 2.02593 R4 2.02930 0.00009 0.00000 0.00011 0.00011 2.02941 R5 2.61521 -0.00713 0.00000 -0.01495 -0.01487 2.60034 R6 2.03541 -0.00217 0.00000 0.00216 0.00216 2.03758 R7 4.31411 0.00143 0.00000 -0.15425 -0.15416 4.15995 R8 2.02563 0.00014 0.00000 0.00021 0.00021 2.02584 R9 2.02869 0.00015 0.00000 0.00079 0.00079 2.02948 R10 2.61797 -0.00799 0.00000 -0.01793 -0.01798 2.59999 R11 2.02863 0.00012 0.00000 0.00102 0.00102 2.02965 R12 2.02537 0.00009 0.00000 0.00038 0.00038 2.02576 R13 2.60309 -0.00845 0.00000 -0.00894 -0.00903 2.59406 R14 2.03710 -0.00282 0.00000 0.00181 0.00181 2.03891 R15 2.02916 0.00006 0.00000 0.00037 0.00037 2.02953 R16 2.02646 -0.00008 0.00000 -0.00061 -0.00061 2.02585 A1 1.66123 0.00480 0.00000 0.06846 0.06848 1.72971 A2 2.11810 -0.00104 0.00000 -0.00726 -0.00833 2.10978 A3 2.09282 -0.00034 0.00000 -0.00426 -0.00322 2.08960 A4 1.70023 0.00265 0.00000 0.00764 0.00748 1.70771 A5 1.66709 -0.00702 0.00000 -0.05874 -0.05859 1.60850 A6 2.01514 0.00111 0.00000 0.00395 0.00371 2.01885 A7 2.11695 0.00396 0.00000 -0.01800 -0.01853 2.09842 A8 2.06420 -0.00270 0.00000 -0.00065 -0.00108 2.06312 A9 2.05845 -0.00233 0.00000 0.00331 0.00282 2.06127 A10 1.67289 0.00530 0.00000 0.05979 0.05991 1.73280 A11 2.11260 -0.00119 0.00000 -0.00548 -0.00667 2.10593 A12 2.08229 0.00018 0.00000 0.00223 0.00281 2.08510 A13 1.68421 0.00345 0.00000 0.01493 0.01461 1.69882 A14 1.67212 -0.00655 0.00000 -0.04536 -0.04538 1.62675 A15 2.03082 0.00013 0.00000 -0.00820 -0.00821 2.02261 A16 1.67744 0.00562 0.00000 0.05812 0.05804 1.73549 A17 1.65800 -0.00599 0.00000 -0.03268 -0.03269 1.62531 A18 1.68430 0.00316 0.00000 0.01615 0.01600 1.70030 A19 2.07886 0.00021 0.00000 0.00142 0.00174 2.08060 A20 2.11579 -0.00124 0.00000 -0.00598 -0.00734 2.10845 A21 2.03424 -0.00003 0.00000 -0.01078 -0.01084 2.02341 A22 2.11275 0.00385 0.00000 -0.01564 -0.01582 2.09693 A23 2.05723 -0.00216 0.00000 0.00370 0.00331 2.06054 A24 2.06428 -0.00266 0.00000 -0.00071 -0.00104 2.06324 A25 1.66912 0.00486 0.00000 0.06519 0.06499 1.73410 A26 1.64771 -0.00632 0.00000 -0.04327 -0.04308 1.60464 A27 1.69930 0.00259 0.00000 0.00992 0.00996 1.70926 A28 2.08941 -0.00018 0.00000 -0.00447 -0.00380 2.08561 A29 2.12124 -0.00120 0.00000 -0.00822 -0.00944 2.11181 A30 2.01947 0.00088 0.00000 0.00054 0.00038 2.01985 D1 1.39639 -0.01060 0.00000 -0.11172 -0.11154 1.28486 D2 -1.42588 -0.00631 0.00000 -0.05786 -0.05784 -1.48372 D3 -3.10746 -0.00459 0.00000 -0.06027 -0.06025 3.11548 D4 0.35346 -0.00030 0.00000 -0.00640 -0.00655 0.34690 D5 -0.33868 -0.00520 0.00000 -0.08322 -0.08314 -0.42182 D6 3.12224 -0.00091 0.00000 -0.02935 -0.02945 3.09279 D7 -0.00155 0.00010 0.00000 -0.00079 -0.00058 -0.00213 D8 -2.10423 0.00057 0.00000 0.00105 0.00207 -2.10216 D9 2.14293 0.00044 0.00000 0.00693 0.00806 2.15098 D10 -2.14128 -0.00036 0.00000 -0.00934 -0.01019 -2.15146 D11 2.03923 0.00012 0.00000 -0.00750 -0.00754 2.03169 D12 0.00320 -0.00001 0.00000 -0.00162 -0.00155 0.00164 D13 2.10650 -0.00059 0.00000 -0.00331 -0.00430 2.10219 D14 0.00382 -0.00012 0.00000 -0.00147 -0.00166 0.00216 D15 -2.03221 -0.00024 0.00000 0.00441 0.00433 -2.02788 D16 -1.40006 0.01031 0.00000 0.11602 0.11577 -1.28429 D17 3.11664 0.00313 0.00000 0.06161 0.06159 -3.10496 D18 0.34574 0.00584 0.00000 0.09881 0.09885 0.44459 D19 1.42322 0.00597 0.00000 0.06165 0.06145 1.48467 D20 -0.34326 -0.00122 0.00000 0.00724 0.00726 -0.33600 D21 -3.11416 0.00150 0.00000 0.04444 0.04453 -3.06963 D22 -0.00362 0.00001 0.00000 0.00178 0.00159 -0.00204 D23 2.09134 0.00009 0.00000 0.00700 0.00623 2.09757 D24 -2.14124 -0.00049 0.00000 -0.00711 -0.00819 -2.14943 D25 2.12979 0.00051 0.00000 0.01095 0.01182 2.14160 D26 -2.05844 0.00059 0.00000 0.01617 0.01646 -2.04198 D27 -0.00783 0.00001 0.00000 0.00206 0.00204 -0.00579 D28 -2.10379 0.00005 0.00000 -0.00305 -0.00236 -2.10614 D29 -0.00883 0.00013 0.00000 0.00218 0.00229 -0.00654 D30 2.04178 -0.00044 0.00000 -0.01194 -0.01213 2.02964 D31 1.39154 -0.00974 0.00000 -0.11023 -0.11010 1.28144 D32 -1.41343 -0.00597 0.00000 -0.06812 -0.06795 -1.48138 D33 -0.33981 -0.00609 0.00000 -0.10634 -0.10639 -0.44620 D34 3.13841 -0.00232 0.00000 -0.06423 -0.06425 3.07416 D35 -3.12143 -0.00267 0.00000 -0.05516 -0.05528 3.10648 D36 0.35679 0.00110 0.00000 -0.01305 -0.01313 0.34366 D37 -1.38412 0.01008 0.00000 0.10579 0.10571 -1.27841 D38 0.33239 0.00555 0.00000 0.09307 0.09300 0.42539 D39 3.11503 0.00411 0.00000 0.05352 0.05367 -3.11449 D40 1.41953 0.00640 0.00000 0.06433 0.06431 1.48384 D41 3.13604 0.00187 0.00000 0.05160 0.05160 -3.09555 D42 -0.36451 0.00043 0.00000 0.01206 0.01227 -0.35225 Item Value Threshold Converged? Maximum Force 0.010598 0.000450 NO RMS Force 0.004013 0.000300 NO Maximum Displacement 0.232734 0.001800 NO RMS Displacement 0.059871 0.001200 NO Predicted change in Energy=-9.017355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083313 1.022798 -0.549554 2 6 0 -5.879881 0.372383 -0.668019 3 6 0 -4.903927 0.541593 0.287163 4 6 0 -4.253644 2.580882 -0.227013 5 6 0 -5.094992 2.825183 -1.287875 6 6 0 -6.428378 3.066931 -1.068789 7 1 0 -7.842003 0.917272 -1.299622 8 1 0 -5.580088 0.029131 -1.645210 9 1 0 -4.792660 2.481699 -2.264983 10 1 0 -6.747008 3.449949 -0.117363 11 1 0 -7.100790 3.234455 -1.886744 12 1 0 -7.426753 1.335092 0.418858 13 1 0 -3.949808 0.063718 0.184513 14 1 0 -5.184743 0.818194 1.286170 15 1 0 -4.505946 2.968883 0.742196 16 1 0 -3.217250 2.359252 -0.387999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373071 0.000000 3 C 2.383564 1.376042 0.000000 4 C 3.246334 2.777877 2.201350 0.000000 5 C 2.783367 2.648868 2.780653 1.375856 0.000000 6 C 2.208398 2.778858 3.246519 2.382079 1.372720 7 H 1.072076 2.132076 3.360255 4.098098 3.344597 8 H 2.108915 1.078240 2.110421 3.206583 2.860230 9 H 3.212193 2.860342 3.207778 2.110379 1.078946 10 H 2.488162 3.244463 3.466860 2.642757 2.118865 11 H 2.584532 3.341760 4.099217 3.359778 2.132926 12 H 1.073917 2.121538 2.647949 3.469548 3.251218 13 H 3.358206 2.132432 1.072029 2.568615 3.332426 14 H 2.648833 2.121514 1.073956 2.502746 3.265237 15 H 3.478316 3.258560 2.501435 1.074042 2.118682 16 H 4.093733 3.334016 2.569943 1.071984 2.133726 6 7 8 9 10 6 C 0.000000 7 H 2.583148 0.000000 8 H 3.206257 2.454483 0.000000 9 H 2.109254 3.560596 2.649387 0.000000 10 H 1.073983 3.001866 3.924030 3.060924 0.000000 11 H 1.072032 2.502687 3.555977 2.457066 1.817226 12 H 2.491809 1.816639 3.062039 3.931432 2.285214 13 H 4.090643 4.252104 2.450897 3.543594 4.402501 14 H 3.485582 3.709066 3.061358 3.941024 3.367004 15 H 2.642919 4.416718 3.936449 3.059849 2.447984 16 H 3.357920 4.929371 3.548668 2.453565 3.704330 11 12 13 14 15 11 H 0.000000 12 H 3.004934 0.000000 13 H 4.926699 3.709509 0.000000 14 H 4.424584 2.458867 1.818776 0.000000 15 H 3.703386 3.362281 3.010030 2.319944 0.000000 16 H 4.253716 4.406794 2.476668 3.008111 1.819266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106430 -1.189830 -0.195179 2 6 0 -1.322932 0.000532 0.454042 3 6 0 -1.099698 1.193724 -0.193994 4 6 0 1.101647 1.189893 -0.196681 5 6 0 1.325934 -0.002068 0.452861 6 6 0 1.101966 -1.192184 -0.193530 7 1 0 -1.254126 -2.125363 0.307128 8 1 0 -1.322793 0.000377 1.532281 9 1 0 1.326593 0.000172 1.531805 10 1 0 1.139066 -1.226433 -1.266325 11 1 0 1.248558 -2.128616 0.307328 12 1 0 -1.146148 -1.226305 -1.267742 13 1 0 -1.234321 2.126685 0.316600 14 1 0 -1.160996 1.232516 -1.265497 15 1 0 1.158919 1.221469 -1.268730 16 1 0 1.242332 2.125096 0.308048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624634 3.7741610 2.4297857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7154237392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000011 0.000817 -0.001673 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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) = -231.596922496 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557178 0.005493508 -0.007447852 2 6 -0.005430764 -0.007519594 0.009684363 3 6 0.007666737 0.006377206 -0.005369554 4 6 0.001954135 -0.010479660 -0.000369565 5 6 0.001353053 0.011228355 0.003419197 6 6 -0.004819518 -0.006271506 -0.003624317 7 1 -0.000608515 -0.000850018 -0.000175550 8 1 -0.002460594 -0.004374034 0.003467400 9 1 0.000762585 0.006393987 0.001156863 10 1 0.000547159 0.002493876 -0.001073407 11 1 -0.000019998 0.000790753 -0.000619915 12 1 -0.000701041 -0.002569668 0.000319174 13 1 -0.000073390 -0.001735651 0.000821146 14 1 0.000006267 -0.001913742 0.000312320 15 1 0.001451747 0.001411211 -0.000391843 16 1 0.000929318 0.001524976 -0.000108461 ------------------------------------------------------------------- Cartesian Forces: Max 0.011228355 RMS 0.004170967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006305568 RMS 0.002634544 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17541 0.00519 0.01405 0.01508 0.01755 Eigenvalues --- 0.02281 0.03724 0.04783 0.05011 0.05731 Eigenvalues --- 0.05945 0.06188 0.06347 0.06478 0.06761 Eigenvalues --- 0.07985 0.08042 0.08078 0.08090 0.08526 Eigenvalues --- 0.09063 0.09183 0.14826 0.14862 0.14881 Eigenvalues --- 0.18369 0.18494 0.33607 0.34306 0.35230 Eigenvalues --- 0.36880 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37236 Eigenvalues --- 0.41882 0.534061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61433 -0.52848 -0.20214 0.20085 -0.19759 R1 D42 D3 D39 D20 1 0.18939 -0.12586 0.12543 -0.12386 0.12140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05525 0.18939 -0.00129 -0.17541 2 R2 -0.58516 -0.52848 0.00002 0.00519 3 R3 0.00000 -0.00066 0.00281 0.01405 4 R4 0.00000 -0.00202 -0.01101 0.01508 5 R5 -0.05536 -0.19759 -0.00178 0.01755 6 R6 0.00000 -0.00639 0.00450 0.02281 7 R7 0.58483 0.61433 0.00013 0.03724 8 R8 0.00000 -0.00150 -0.00002 0.04783 9 R9 0.00000 -0.00009 -0.00021 0.05011 10 R10 -0.05538 -0.20214 0.00002 0.05731 11 R11 0.00000 0.00050 0.00014 0.05945 12 R12 0.00000 -0.00068 0.00033 0.06188 13 R13 0.05535 0.20085 -0.00020 0.06347 14 R14 0.00001 -0.00725 -0.00186 0.06478 15 R15 0.00000 -0.00198 -0.00001 0.06761 16 R16 0.00000 -0.00049 -0.00031 0.07985 17 A1 0.11059 0.09850 -0.00081 0.08042 18 A2 -0.02752 -0.01963 -0.00006 0.08078 19 A3 -0.00962 -0.02599 -0.00005 0.08090 20 A4 0.03153 0.00848 0.00008 0.08526 21 A5 -0.00153 0.00600 0.00121 0.09063 22 A6 -0.01790 0.00135 0.00062 0.09183 23 A7 0.00017 0.00828 -0.00036 0.14826 24 A8 0.00168 0.01051 -0.00007 0.14862 25 A9 -0.00186 -0.01551 -0.00029 0.14881 26 A10 -0.11056 -0.10275 -0.00231 0.18369 27 A11 0.02726 0.01976 0.00030 0.18494 28 A12 0.01135 0.02278 0.00868 0.33607 29 A13 -0.03213 0.00122 0.00408 0.34306 30 A14 0.00118 -0.01264 0.00018 0.35230 31 A15 0.01853 0.00356 0.00012 0.36880 32 A16 -0.11064 -0.10096 0.00003 0.37230 33 A17 0.00095 -0.01765 0.00000 0.37230 34 A18 -0.03197 -0.00209 0.00000 0.37230 35 A19 0.01127 0.02210 -0.00003 0.37230 36 A20 0.02779 0.02285 0.00002 0.37230 37 A21 0.01862 0.00397 0.00002 0.37230 38 A22 -0.00003 0.00929 0.00005 0.37231 39 A23 -0.00182 -0.01610 -0.00019 0.37231 40 A24 0.00183 0.00734 0.00099 0.37236 41 A25 0.11072 0.09383 0.01216 0.41882 42 A26 -0.00130 0.00470 0.01427 0.53406 43 A27 0.03131 0.00854 0.000001000.00000 44 A28 -0.00956 -0.02300 0.000001000.00000 45 A29 -0.02800 -0.01941 0.000001000.00000 46 A30 -0.01793 0.00016 0.000001000.00000 47 D1 0.06101 0.05640 0.000001000.00000 48 D2 0.06146 0.04998 0.000001000.00000 49 D3 0.16335 0.12543 0.000001000.00000 50 D4 0.16380 0.11901 0.000001000.00000 51 D5 -0.00105 -0.00334 0.000001000.00000 52 D6 -0.00059 -0.00976 0.000001000.00000 53 D7 -0.00018 0.00154 0.000001000.00000 54 D8 -0.00514 0.01134 0.000001000.00000 55 D9 0.00995 0.00946 0.000001000.00000 56 D10 -0.00998 -0.00680 0.000001000.00000 57 D11 -0.01495 0.00301 0.000001000.00000 58 D12 0.00014 0.00113 0.000001000.00000 59 D13 0.00499 -0.01014 0.000001000.00000 60 D14 0.00002 -0.00033 0.000001000.00000 61 D15 0.01511 -0.00222 0.000001000.00000 62 D16 0.06122 0.05020 0.000001000.00000 63 D17 0.16350 0.10955 0.000001000.00000 64 D18 -0.00063 -0.02032 0.000001000.00000 65 D19 0.06151 0.06205 0.000001000.00000 66 D20 0.16379 0.12140 0.000001000.00000 67 D21 -0.00034 -0.00847 0.000001000.00000 68 D22 0.00001 0.00335 0.000001000.00000 69 D23 -0.00594 0.00588 0.000001000.00000 70 D24 0.00910 0.00660 0.000001000.00000 71 D25 -0.00899 -0.00222 0.000001000.00000 72 D26 -0.01495 0.00032 0.000001000.00000 73 D27 0.00010 0.00104 0.000001000.00000 74 D28 0.00596 -0.00062 0.000001000.00000 75 D29 0.00000 0.00192 0.000001000.00000 76 D30 0.01505 0.00264 0.000001000.00000 77 D31 -0.06095 -0.05445 0.000001000.00000 78 D32 -0.06127 -0.05743 0.000001000.00000 79 D33 0.00058 0.02040 0.000001000.00000 80 D34 0.00025 0.01742 0.000001000.00000 81 D35 -0.16347 -0.11607 0.000001000.00000 82 D36 -0.16380 -0.11906 0.000001000.00000 83 D37 -0.06082 -0.05736 0.000001000.00000 84 D38 0.00097 -0.00178 0.000001000.00000 85 D39 -0.16335 -0.12386 0.000001000.00000 86 D40 -0.06128 -0.05936 0.000001000.00000 87 D41 0.00052 -0.00378 0.000001000.00000 88 D42 -0.16380 -0.12586 0.000001000.00000 RFO step: Lambda0=9.471289781D-06 Lambda=-7.60382333D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.05423359 RMS(Int)= 0.00229410 Iteration 2 RMS(Cart)= 0.00318392 RMS(Int)= 0.00080230 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00080229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59473 0.00284 0.00000 0.02557 0.02561 2.62033 R2 4.17327 0.00475 0.00000 -0.19738 -0.19750 3.97577 R3 2.02593 0.00064 0.00000 0.00258 0.00258 2.02851 R4 2.02941 -0.00024 0.00000 -0.00105 -0.00105 2.02836 R5 2.60034 0.00330 0.00000 0.01701 0.01708 2.61743 R6 2.03758 -0.00243 0.00000 -0.00009 -0.00009 2.03748 R7 4.15995 0.00284 0.00000 -0.15905 -0.15893 4.00102 R8 2.02584 0.00063 0.00000 0.00308 0.00308 2.02892 R9 2.02948 -0.00020 0.00000 -0.00044 -0.00044 2.02904 R10 2.59999 0.00373 0.00000 0.01922 0.01920 2.61919 R11 2.02965 -0.00018 0.00000 -0.00015 -0.00015 2.02950 R12 2.02576 0.00060 0.00000 0.00311 0.00311 2.02886 R13 2.59406 0.00347 0.00000 0.02867 0.02857 2.62264 R14 2.03891 -0.00287 0.00000 -0.00012 -0.00012 2.03879 R15 2.02953 -0.00022 0.00000 -0.00074 -0.00074 2.02879 R16 2.02585 0.00061 0.00000 0.00268 0.00268 2.02853 A1 1.72971 0.00208 0.00000 0.06654 0.06479 1.79450 A2 2.10978 -0.00048 0.00000 -0.00492 -0.00731 2.10246 A3 2.08960 -0.00062 0.00000 -0.01444 -0.01488 2.07472 A4 1.70771 0.00285 0.00000 0.02889 0.02932 1.73703 A5 1.60850 -0.00244 0.00000 -0.01878 -0.01793 1.59057 A6 2.01885 0.00011 0.00000 -0.01120 -0.01180 2.00705 A7 2.09842 0.00631 0.00000 0.00569 0.00458 2.10300 A8 2.06312 -0.00336 0.00000 -0.01091 -0.01089 2.05224 A9 2.06127 -0.00334 0.00000 -0.01026 -0.01031 2.05096 A10 1.73280 0.00234 0.00000 0.05884 0.05721 1.79000 A11 2.10593 -0.00059 0.00000 -0.00273 -0.00488 2.10105 A12 2.08510 -0.00028 0.00000 -0.00814 -0.00826 2.07684 A13 1.69882 0.00315 0.00000 0.03279 0.03297 1.73179 A14 1.62675 -0.00291 0.00000 -0.02425 -0.02357 1.60318 A15 2.02261 -0.00020 0.00000 -0.01693 -0.01724 2.00537 A16 1.73549 0.00217 0.00000 0.05464 0.05291 1.78840 A17 1.62531 -0.00284 0.00000 -0.01609 -0.01550 1.60982 A18 1.70030 0.00311 0.00000 0.03318 0.03362 1.73392 A19 2.08060 -0.00005 0.00000 -0.00628 -0.00656 2.07403 A20 2.10845 -0.00068 0.00000 -0.00483 -0.00692 2.10153 A21 2.02341 -0.00030 0.00000 -0.01853 -0.01901 2.00440 A22 2.09693 0.00611 0.00000 0.00759 0.00674 2.10367 A23 2.06054 -0.00318 0.00000 -0.00898 -0.00889 2.05165 A24 2.06324 -0.00328 0.00000 -0.00956 -0.00942 2.05382 A25 1.73410 0.00175 0.00000 0.06101 0.05913 1.79323 A26 1.60464 -0.00227 0.00000 -0.00756 -0.00678 1.59786 A27 1.70926 0.00291 0.00000 0.03015 0.03084 1.74010 A28 2.08561 -0.00036 0.00000 -0.01277 -0.01354 2.07207 A29 2.11181 -0.00059 0.00000 -0.00700 -0.00934 2.10247 A30 2.01985 -0.00002 0.00000 -0.01349 -0.01435 2.00550 D1 1.28486 -0.00618 0.00000 -0.11501 -0.11565 1.16921 D2 -1.48372 -0.00426 0.00000 -0.06685 -0.06718 -1.55089 D3 3.11548 -0.00152 0.00000 -0.03765 -0.03844 3.07704 D4 0.34690 0.00041 0.00000 0.01051 0.01004 0.35694 D5 -0.42182 -0.00440 0.00000 -0.12927 -0.12893 -0.55075 D6 3.09279 -0.00248 0.00000 -0.08110 -0.08045 3.01233 D7 -0.00213 0.00013 0.00000 -0.00004 0.00017 -0.00195 D8 -2.10216 0.00073 0.00000 0.00634 0.00698 -2.09518 D9 2.15098 0.00083 0.00000 0.01813 0.01949 2.17047 D10 -2.15146 -0.00073 0.00000 -0.02093 -0.02217 -2.17363 D11 2.03169 -0.00012 0.00000 -0.01455 -0.01536 2.01633 D12 0.00164 -0.00002 0.00000 -0.00276 -0.00285 -0.00121 D13 2.10219 -0.00073 0.00000 -0.00950 -0.00998 2.09221 D14 0.00216 -0.00012 0.00000 -0.00312 -0.00317 -0.00101 D15 -2.02788 -0.00002 0.00000 0.00867 0.00933 -2.01855 D16 -1.28429 0.00600 0.00000 0.11874 0.11911 -1.16518 D17 -3.10496 0.00086 0.00000 0.04162 0.04222 -3.06274 D18 0.44459 0.00390 0.00000 0.12332 0.12313 0.56771 D19 1.48467 0.00407 0.00000 0.07049 0.07055 1.55522 D20 -0.33600 -0.00107 0.00000 -0.00663 -0.00634 -0.34234 D21 -3.06963 0.00197 0.00000 0.07507 0.07456 -2.99507 D22 -0.00204 -0.00009 0.00000 0.00085 0.00066 -0.00138 D23 2.09757 -0.00042 0.00000 -0.00045 -0.00117 2.09639 D24 -2.14943 -0.00082 0.00000 -0.01788 -0.01925 -2.16868 D25 2.14160 0.00077 0.00000 0.02231 0.02356 2.16516 D26 -2.04198 0.00043 0.00000 0.02101 0.02173 -2.02025 D27 -0.00579 0.00003 0.00000 0.00358 0.00365 -0.00214 D28 -2.10614 0.00047 0.00000 0.00510 0.00566 -2.10049 D29 -0.00654 0.00013 0.00000 0.00380 0.00383 -0.00272 D30 2.02964 -0.00027 0.00000 -0.01363 -0.01425 2.01540 D31 1.28144 -0.00586 0.00000 -0.11418 -0.11462 1.16682 D32 -1.48138 -0.00408 0.00000 -0.08023 -0.08027 -1.56165 D33 -0.44620 -0.00380 0.00000 -0.12604 -0.12589 -0.57209 D34 3.07416 -0.00202 0.00000 -0.09208 -0.09154 2.98262 D35 3.10648 -0.00089 0.00000 -0.03961 -0.04037 3.06611 D36 0.34366 0.00089 0.00000 -0.00566 -0.00602 0.33764 D37 -1.27841 0.00603 0.00000 0.11004 0.11071 -1.16770 D38 0.42539 0.00432 0.00000 0.13424 0.13391 0.55930 D39 -3.11449 0.00153 0.00000 0.03508 0.03604 -3.07845 D40 1.48384 0.00427 0.00000 0.07617 0.07644 1.56028 D41 -3.09555 0.00256 0.00000 0.10037 0.09964 -2.99591 D42 -0.35225 -0.00023 0.00000 0.00121 0.00176 -0.35048 Item Value Threshold Converged? Maximum Force 0.006306 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.248565 0.001800 NO RMS Displacement 0.053873 0.001200 NO Predicted change in Energy=-4.822319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.076893 1.069718 -0.573946 2 6 0 -5.896554 0.344927 -0.638748 3 6 0 -4.879853 0.574471 0.273436 4 6 0 -4.253429 2.535996 -0.219265 5 6 0 -5.092205 2.862064 -1.273385 6 6 0 -6.455699 3.018369 -1.067107 7 1 0 -7.840534 0.933587 -1.315968 8 1 0 -5.624592 -0.082228 -1.590625 9 1 0 -4.761418 2.613234 -2.269704 10 1 0 -6.794324 3.397039 -0.121308 11 1 0 -7.112258 3.213793 -1.893567 12 1 0 -7.429371 1.401611 0.384028 13 1 0 -3.939761 0.064621 0.178446 14 1 0 -5.134968 0.869683 1.273761 15 1 0 -4.488564 2.902866 0.762324 16 1 0 -3.210764 2.347667 -0.392642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386622 0.000000 3 C 2.406306 1.385082 0.000000 4 C 3.201206 2.770670 2.117249 0.000000 5 C 2.764183 2.717668 2.769627 1.386014 0.000000 6 C 2.103885 2.764675 3.202029 2.408633 1.387840 7 H 1.073442 2.141075 3.379468 4.078946 3.357701 8 H 2.114188 1.078190 2.112016 3.258192 3.008810 9 H 3.258752 3.015587 3.261617 2.113840 1.078883 10 H 2.387708 3.223216 3.433353 2.684611 2.123838 11 H 2.517878 3.359002 4.079896 3.381656 2.142184 12 H 1.073362 2.124189 2.682617 3.425989 3.215943 13 H 3.379040 2.139023 1.073659 2.522748 3.355835 14 H 2.687956 2.124400 1.073724 2.404753 3.234094 15 H 3.441728 3.238594 2.411129 1.073964 2.123713 16 H 4.075902 3.359316 2.524628 1.073629 2.140124 6 7 8 9 10 6 C 0.000000 7 H 2.515158 0.000000 8 H 3.252463 2.453103 0.000000 9 H 2.116829 3.634802 2.910624 0.000000 10 H 1.073589 2.930933 3.953791 3.059847 0.000000 11 H 1.073450 2.462387 3.628867 2.455320 1.809851 12 H 2.380701 1.810549 3.059127 3.953264 2.154155 13 H 4.075044 4.266663 2.447414 3.628221 4.398112 14 H 3.441054 3.745780 3.057871 3.966819 3.329746 15 H 2.688825 4.408295 3.967079 3.058027 2.518242 16 H 3.381472 4.928177 3.628515 2.449167 3.743889 11 12 13 14 15 11 H 0.000000 12 H 2.927798 0.000000 13 H 4.926993 3.742617 0.000000 14 H 4.408684 2.517709 1.810072 0.000000 15 H 3.746225 3.323435 2.949192 2.193909 0.000000 16 H 4.269029 4.392594 2.463712 2.943450 1.809687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050628 -1.204719 -0.185915 2 6 0 -1.359578 -0.002184 0.431482 3 6 0 -1.060863 1.201565 -0.185129 4 6 0 1.056382 1.205307 -0.186346 5 6 0 1.358086 0.002229 0.432210 6 6 0 1.053256 -1.203323 -0.184087 7 1 0 -1.228074 -2.136163 0.317276 8 1 0 -1.452726 -0.001910 1.505641 9 1 0 1.457891 0.004680 1.506464 10 1 0 1.083270 -1.256893 -1.255918 11 1 0 1.234309 -2.133445 0.320282 12 1 0 -1.070884 -1.257237 -1.257801 13 1 0 -1.234315 2.130489 0.324537 14 1 0 -1.096348 1.260343 -1.256656 15 1 0 1.097561 1.261307 -1.258058 16 1 0 1.229389 2.135580 0.320940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5214770 3.8758480 2.4389406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0248133912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000031 0.000502 -0.001370 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.601211593 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004424898 -0.000443884 -0.002814566 2 6 -0.001648045 0.000218834 0.006731576 3 6 -0.002205204 -0.001254835 -0.004867420 4 6 -0.002550196 0.000906605 -0.006011953 5 6 -0.000526056 0.004086181 0.005735580 6 6 0.005096134 -0.002788604 -0.002234433 7 1 0.000069182 -0.001914854 0.000252887 8 1 -0.001677408 -0.002291591 0.002518364 9 1 -0.000175316 0.003184875 0.001582824 10 1 0.000688199 0.002998375 -0.000553371 11 1 0.001212418 0.001298599 -0.000707130 12 1 -0.001391749 -0.003454730 0.001160296 13 1 -0.001000758 -0.001588432 -0.000126293 14 1 -0.000712527 -0.001806105 0.000624103 15 1 0.000383142 0.001329211 -0.000215114 16 1 0.000013287 0.001520355 -0.001075348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006731576 RMS 0.002543700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006898637 RMS 0.001935329 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17541 0.00518 0.01301 0.01480 0.01750 Eigenvalues --- 0.02381 0.03876 0.04715 0.04961 0.05844 Eigenvalues --- 0.06082 0.06143 0.06330 0.06372 0.06794 Eigenvalues --- 0.07844 0.08129 0.08182 0.08236 0.08513 Eigenvalues --- 0.09422 0.09706 0.14648 0.14681 0.15712 Eigenvalues --- 0.18675 0.19030 0.33342 0.34300 0.35194 Eigenvalues --- 0.36945 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37236 Eigenvalues --- 0.41933 0.529881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61666 -0.53656 -0.20104 0.19984 -0.19648 R1 D42 D3 D39 D20 1 0.18843 -0.12278 0.12153 -0.11985 0.11888 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05509 0.18843 0.00103 -0.17541 2 R2 -0.58521 -0.53656 -0.00001 0.00518 3 R3 -0.00002 -0.00062 0.00072 0.01301 4 R4 -0.00002 -0.00201 0.00400 0.01480 5 R5 -0.05446 -0.19648 -0.00062 0.01750 6 R6 -0.00005 -0.00646 -0.00123 0.02381 7 R7 0.58955 0.61666 0.00006 0.03876 8 R8 -0.00002 -0.00146 0.00059 0.04715 9 R9 -0.00002 -0.00008 -0.00004 0.04961 10 R10 -0.05437 -0.20104 -0.00170 0.05844 11 R11 -0.00002 0.00051 0.00014 0.06082 12 R12 -0.00002 -0.00064 -0.00054 0.06143 13 R13 0.05504 0.19984 0.00003 0.06330 14 R14 -0.00005 -0.00734 -0.00002 0.06372 15 R15 -0.00002 -0.00197 0.00392 0.06794 16 R16 -0.00002 -0.00046 0.00026 0.07844 17 A1 0.10914 0.09653 -0.00181 0.08129 18 A2 -0.03551 -0.02462 0.00007 0.08182 19 A3 -0.01300 -0.02890 -0.00002 0.08236 20 A4 0.03365 0.01198 0.00001 0.08513 21 A5 -0.00071 0.00645 0.00220 0.09422 22 A6 -0.01985 -0.00175 0.00073 0.09706 23 A7 0.00017 0.00716 0.00003 0.14648 24 A8 0.00332 0.01161 0.00006 0.14681 25 A9 -0.00302 -0.01539 0.00003 0.15712 26 A10 -0.11131 -0.09873 -0.00458 0.18675 27 A11 0.03466 0.02464 0.00010 0.19030 28 A12 0.01347 0.02438 0.00185 0.33342 29 A13 -0.03333 -0.00122 -0.00044 0.34300 30 A14 0.00299 -0.01238 -0.00134 0.35194 31 A15 0.02044 0.00522 -0.00036 0.36945 32 A16 -0.11126 -0.09696 0.00017 0.37230 33 A17 0.00274 -0.01702 0.00000 0.37230 34 A18 -0.03335 -0.00440 0.00001 0.37230 35 A19 0.01401 0.02415 0.00010 0.37230 36 A20 0.03494 0.02761 0.00000 0.37230 37 A21 0.02079 0.00599 -0.00004 0.37230 38 A22 -0.00004 0.00813 -0.00016 0.37231 39 A23 -0.00284 -0.01614 0.00060 0.37232 40 A24 0.00333 0.00834 -0.00008 0.37236 41 A25 0.10909 0.09161 -0.00423 0.41933 42 A26 -0.00047 0.00494 0.01542 0.52988 43 A27 0.03364 0.01214 0.000001000.00000 44 A28 -0.01375 -0.02621 0.000001000.00000 45 A29 -0.03580 -0.02413 0.000001000.00000 46 A30 -0.02027 -0.00299 0.000001000.00000 47 D1 0.06004 0.04978 0.000001000.00000 48 D2 0.05953 0.04468 0.000001000.00000 49 D3 0.16271 0.12153 0.000001000.00000 50 D4 0.16220 0.11643 0.000001000.00000 51 D5 0.00037 -0.00594 0.000001000.00000 52 D6 -0.00015 -0.01104 0.000001000.00000 53 D7 -0.00002 0.00172 0.000001000.00000 54 D8 -0.00324 0.01276 0.000001000.00000 55 D9 0.01378 0.01345 0.000001000.00000 56 D10 -0.01380 -0.01091 0.000001000.00000 57 D11 -0.01702 0.00014 0.000001000.00000 58 D12 0.00000 0.00083 0.000001000.00000 59 D13 0.00312 -0.01161 0.000001000.00000 60 D14 -0.00009 -0.00057 0.000001000.00000 61 D15 0.01692 0.00013 0.000001000.00000 62 D16 0.05574 0.04808 0.000001000.00000 63 D17 0.15926 0.10748 0.000001000.00000 64 D18 -0.00301 -0.01793 0.000001000.00000 65 D19 0.05773 0.05949 0.000001000.00000 66 D20 0.16126 0.11888 0.000001000.00000 67 D21 -0.00101 -0.00652 0.000001000.00000 68 D22 0.00011 0.00360 0.000001000.00000 69 D23 -0.00391 0.00709 0.000001000.00000 70 D24 0.01378 0.00924 0.000001000.00000 71 D25 -0.01369 -0.00450 0.000001000.00000 72 D26 -0.01771 -0.00101 0.000001000.00000 73 D27 -0.00002 0.00114 0.000001000.00000 74 D28 0.00394 -0.00174 0.000001000.00000 75 D29 -0.00008 0.00175 0.000001000.00000 76 D30 0.01762 0.00390 0.000001000.00000 77 D31 -0.05575 -0.05273 0.000001000.00000 78 D32 -0.05770 -0.05541 0.000001000.00000 79 D33 0.00285 0.01755 0.000001000.00000 80 D34 0.00090 0.01486 0.000001000.00000 81 D35 -0.15925 -0.11363 0.000001000.00000 82 D36 -0.16120 -0.11631 0.000001000.00000 83 D37 -0.06012 -0.05108 0.000001000.00000 84 D38 -0.00061 0.00059 0.000001000.00000 85 D39 -0.16270 -0.11985 0.000001000.00000 86 D40 -0.05958 -0.05400 0.000001000.00000 87 D41 -0.00007 -0.00234 0.000001000.00000 88 D42 -0.16216 -0.12278 0.000001000.00000 RFO step: Lambda0=6.047931573D-06 Lambda=-2.05202098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02265504 RMS(Int)= 0.00053755 Iteration 2 RMS(Cart)= 0.00057650 RMS(Int)= 0.00034230 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00034230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 -0.00449 0.00000 -0.00671 -0.00670 2.61364 R2 3.97577 0.00675 0.00000 -0.03190 -0.03192 3.94385 R3 2.02851 0.00002 0.00000 0.00040 0.00040 2.02891 R4 2.02836 0.00042 0.00000 0.00164 0.00164 2.03000 R5 2.61743 -0.00524 0.00000 -0.00949 -0.00947 2.60795 R6 2.03748 -0.00174 0.00000 0.00073 0.00073 2.03821 R7 4.00102 0.00690 0.00000 -0.03300 -0.03298 3.96804 R8 2.02892 -0.00011 0.00000 0.00009 0.00009 2.02901 R9 2.02904 0.00025 0.00000 0.00116 0.00116 2.03020 R10 2.61919 -0.00604 0.00000 -0.01253 -0.01254 2.60665 R11 2.02950 0.00017 0.00000 0.00088 0.00088 2.03038 R12 2.02886 -0.00008 0.00000 0.00027 0.00027 2.02913 R13 2.62264 -0.00549 0.00000 -0.01026 -0.01028 2.61236 R14 2.03879 -0.00225 0.00000 0.00036 0.00036 2.03916 R15 2.02879 0.00035 0.00000 0.00143 0.00143 2.03022 R16 2.02853 0.00004 0.00000 0.00058 0.00058 2.02911 A1 1.79450 0.00054 0.00000 0.01948 0.01953 1.81404 A2 2.10246 -0.00108 0.00000 -0.01575 -0.01653 2.08593 A3 2.07472 -0.00063 0.00000 -0.00955 -0.01074 2.06399 A4 1.73703 0.00213 0.00000 0.01892 0.01913 1.75617 A5 1.59057 0.00086 0.00000 0.03830 0.03836 1.62893 A6 2.00705 0.00010 0.00000 -0.01010 -0.01132 1.99573 A7 2.10300 0.00122 0.00000 -0.01391 -0.01392 2.08908 A8 2.05224 -0.00070 0.00000 0.00576 0.00577 2.05801 A9 2.05096 -0.00063 0.00000 0.00738 0.00739 2.05835 A10 1.79000 0.00058 0.00000 0.01998 0.02005 1.81005 A11 2.10105 -0.00103 0.00000 -0.01222 -0.01285 2.08820 A12 2.07684 -0.00032 0.00000 -0.00730 -0.00792 2.06892 A13 1.73179 0.00206 0.00000 0.01962 0.01974 1.75152 A14 1.60318 -0.00022 0.00000 0.01829 0.01834 1.62152 A15 2.00537 0.00023 0.00000 -0.00764 -0.00828 1.99710 A16 1.78840 0.00108 0.00000 0.02106 0.02109 1.80949 A17 1.60982 -0.00075 0.00000 0.01623 0.01627 1.62608 A18 1.73392 0.00182 0.00000 0.01905 0.01922 1.75314 A19 2.07403 -0.00018 0.00000 -0.00545 -0.00603 2.06800 A20 2.10153 -0.00114 0.00000 -0.01428 -0.01488 2.08665 A21 2.00440 0.00031 0.00000 -0.00709 -0.00767 1.99673 A22 2.10367 0.00114 0.00000 -0.01138 -0.01143 2.09224 A23 2.05165 -0.00054 0.00000 0.00656 0.00659 2.05823 A24 2.05382 -0.00076 0.00000 0.00474 0.00476 2.05857 A25 1.79323 0.00108 0.00000 0.02073 0.02074 1.81397 A26 1.59786 0.00022 0.00000 0.03581 0.03586 1.63371 A27 1.74010 0.00187 0.00000 0.01809 0.01835 1.75845 A28 2.07207 -0.00047 0.00000 -0.00813 -0.00927 2.06280 A29 2.10247 -0.00123 0.00000 -0.01766 -0.01841 2.08406 A30 2.00550 0.00020 0.00000 -0.00930 -0.01042 1.99507 D1 1.16921 -0.00221 0.00000 -0.03320 -0.03320 1.13600 D2 -1.55089 -0.00175 0.00000 -0.03313 -0.03312 -1.58402 D3 3.07704 0.00033 0.00000 -0.00303 -0.00337 3.07367 D4 0.35694 0.00079 0.00000 -0.00296 -0.00328 0.35366 D5 -0.55075 -0.00334 0.00000 -0.08709 -0.08677 -0.63752 D6 3.01233 -0.00288 0.00000 -0.08702 -0.08669 2.92565 D7 -0.00195 0.00003 0.00000 -0.00185 -0.00185 -0.00381 D8 -2.09518 0.00029 0.00000 -0.00667 -0.00685 -2.10203 D9 2.17047 -0.00017 0.00000 -0.00646 -0.00661 2.16386 D10 -2.17363 0.00018 0.00000 0.00087 0.00104 -2.17259 D11 2.01633 0.00044 0.00000 -0.00394 -0.00395 2.01238 D12 -0.00121 -0.00003 0.00000 -0.00373 -0.00371 -0.00492 D13 2.09221 -0.00031 0.00000 0.00175 0.00191 2.09413 D14 -0.00101 -0.00005 0.00000 -0.00307 -0.00308 -0.00409 D15 -2.01855 -0.00051 0.00000 -0.00286 -0.00284 -2.02139 D16 -1.16518 0.00219 0.00000 0.03321 0.03320 -1.13197 D17 -3.06274 -0.00032 0.00000 0.00036 0.00058 -3.06216 D18 0.56771 0.00218 0.00000 0.06455 0.06438 0.63210 D19 1.55522 0.00171 0.00000 0.03277 0.03274 1.58796 D20 -0.34234 -0.00080 0.00000 -0.00009 0.00012 -0.34223 D21 -2.99507 0.00170 0.00000 0.06410 0.06392 -2.93115 D22 -0.00138 -0.00002 0.00000 0.00139 0.00140 0.00002 D23 2.09639 -0.00023 0.00000 0.00391 0.00393 2.10032 D24 -2.16868 0.00015 0.00000 0.00227 0.00220 -2.16648 D25 2.16516 -0.00015 0.00000 0.00254 0.00261 2.16778 D26 -2.02025 -0.00036 0.00000 0.00507 0.00514 -2.01511 D27 -0.00214 0.00002 0.00000 0.00343 0.00341 0.00127 D28 -2.10049 0.00028 0.00000 0.00056 0.00056 -2.09993 D29 -0.00272 0.00007 0.00000 0.00308 0.00309 0.00037 D30 2.01540 0.00045 0.00000 0.00144 0.00136 2.01675 D31 1.16682 -0.00224 0.00000 -0.03523 -0.03521 1.13161 D32 -1.56165 -0.00162 0.00000 -0.03626 -0.03622 -1.59787 D33 -0.57209 -0.00194 0.00000 -0.06528 -0.06514 -0.63723 D34 2.98262 -0.00132 0.00000 -0.06631 -0.06614 2.91648 D35 3.06611 0.00027 0.00000 -0.00320 -0.00344 3.06267 D36 0.33764 0.00089 0.00000 -0.00423 -0.00444 0.33320 D37 -1.16770 0.00226 0.00000 0.03568 0.03567 -1.13203 D38 0.55930 0.00301 0.00000 0.08772 0.08743 0.64673 D39 -3.07845 -0.00029 0.00000 0.00650 0.00685 -3.07160 D40 1.56028 0.00168 0.00000 0.03712 0.03709 1.59737 D41 -2.99591 0.00244 0.00000 0.08916 0.08885 -2.90706 D42 -0.35048 -0.00086 0.00000 0.00795 0.00828 -0.34220 Item Value Threshold Converged? Maximum Force 0.006899 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.117547 0.001800 NO RMS Displacement 0.022722 0.001200 NO Predicted change in Energy=-1.082173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.066302 1.075761 -0.573278 2 6 0 -5.902770 0.330172 -0.629798 3 6 0 -4.884221 0.583535 0.266279 4 6 0 -4.263390 2.528851 -0.223058 5 6 0 -5.088504 2.880603 -1.270981 6 6 0 -6.449214 3.008317 -1.063148 7 1 0 -7.831052 0.919394 -1.310462 8 1 0 -5.645843 -0.134398 -1.568675 9 1 0 -4.747156 2.675437 -2.273873 10 1 0 -6.783350 3.424324 -0.130675 11 1 0 -7.092438 3.218721 -1.896782 12 1 0 -7.434993 1.370677 0.391636 13 1 0 -3.953714 0.055502 0.175831 14 1 0 -5.142190 0.860020 1.271867 15 1 0 -4.487297 2.910662 0.755967 16 1 0 -3.218752 2.359838 -0.405122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383078 0.000000 3 C 2.389272 1.380068 0.000000 4 C 3.176546 2.772579 2.099794 0.000000 5 C 2.766935 2.752969 2.771537 1.379378 0.000000 6 C 2.086994 2.767463 3.177443 2.390285 1.382403 7 H 1.073653 2.128087 3.358976 4.062143 3.371864 8 H 2.114947 1.078576 2.112475 3.288580 3.080499 9 H 3.290809 3.088477 3.293510 2.112193 1.079075 10 H 2.406597 3.255506 3.440108 2.675930 2.113867 11 H 2.518853 3.371094 4.061928 3.358688 2.126430 12 H 1.074229 2.115108 2.672404 3.431950 3.248104 13 H 3.360105 2.126806 1.073706 2.524375 3.370787 14 H 2.674569 2.115550 1.074337 2.406676 3.248340 15 H 3.432933 3.253127 2.410988 1.074432 2.114444 16 H 4.059652 3.372532 2.525830 1.073770 2.125295 6 7 8 9 10 6 C 0.000000 7 H 2.516792 0.000000 8 H 3.282928 2.439731 0.000000 9 H 2.115103 3.677262 3.033169 0.000000 10 H 1.074344 2.960448 4.003282 3.049625 0.000000 11 H 1.073757 2.485202 3.666564 2.436739 1.804701 12 H 2.402087 1.804897 3.051086 4.003973 2.216961 13 H 4.059767 4.241359 2.437758 3.673508 4.410188 14 H 3.431587 3.728529 3.051428 4.003007 3.352043 15 H 2.677281 4.406356 4.002322 3.050047 2.514328 16 H 3.359971 4.916078 3.669583 2.434718 3.730256 11 12 13 14 15 11 H 0.000000 12 H 2.961329 0.000000 13 H 4.914598 3.727676 0.000000 14 H 4.405370 2.508491 1.805830 0.000000 15 H 3.730783 3.345625 2.961961 2.213633 0.000000 16 H 4.238888 4.403402 2.487497 2.959959 1.805752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042576 -1.195943 -0.184010 2 6 0 -1.377128 -0.001193 0.427177 3 6 0 -1.051751 1.193311 -0.182642 4 6 0 1.048042 1.195658 -0.183799 5 6 0 1.375839 0.002306 0.425415 6 6 0 1.044416 -1.194623 -0.181675 7 1 0 -1.240440 -2.122254 0.321489 8 1 0 -1.512170 -0.001877 1.497266 9 1 0 1.520992 0.003862 1.494682 10 1 0 1.113203 -1.256952 -1.252002 11 1 0 1.244748 -2.117872 0.328649 12 1 0 -1.103754 -1.253984 -1.254924 13 1 0 -1.245499 2.119100 0.325513 14 1 0 -1.106880 1.254505 -1.253817 15 1 0 1.106751 1.257365 -1.254850 16 1 0 1.241997 2.121013 0.325201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840745 3.8545520 2.4428461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4057186306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000142 0.000170 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602020838 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004142002 -0.001275364 -0.002633894 2 6 0.001021883 0.001358728 0.001289391 3 6 0.002384995 -0.006327194 0.000588115 4 6 0.005875212 0.003886442 -0.001665159 5 6 0.001028563 -0.000400895 0.000461356 6 6 -0.003316892 0.002653121 -0.003505276 7 1 -0.000621574 -0.000420565 -0.000211059 8 1 -0.000912129 -0.000291811 0.002162754 9 1 -0.000607336 0.001030631 0.002031179 10 1 -0.000660486 -0.000855693 0.000724739 11 1 -0.000358301 0.000556199 -0.000379814 12 1 -0.000110293 0.000650924 0.000319902 13 1 0.000306775 -0.000568530 0.000158519 14 1 0.000077368 0.000898256 0.000024571 15 1 -0.000553630 -0.001185621 0.000607082 16 1 0.000587846 0.000291372 0.000027594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006327194 RMS 0.001930220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005303815 RMS 0.001500753 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17527 0.00512 0.01201 0.01269 0.01736 Eigenvalues --- 0.02450 0.04015 0.04562 0.05107 0.05781 Eigenvalues --- 0.06052 0.06276 0.06444 0.06481 0.07048 Eigenvalues --- 0.07813 0.08149 0.08179 0.08223 0.08483 Eigenvalues --- 0.09669 0.09936 0.14612 0.14660 0.16013 Eigenvalues --- 0.19003 0.19091 0.33397 0.34317 0.35242 Eigenvalues --- 0.36944 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37233 0.37245 Eigenvalues --- 0.42967 0.525111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.60891 -0.54678 -0.20142 0.19925 -0.19649 R1 D3 D42 D20 D36 1 0.18809 0.11880 -0.11859 0.11843 -0.11633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05489 0.18809 0.00251 -0.17527 2 R2 -0.58548 -0.54678 -0.00002 0.00512 3 R3 -0.00002 -0.00053 0.00074 0.01201 4 R4 -0.00002 -0.00184 0.00010 0.01269 5 R5 -0.05431 -0.19649 -0.00007 0.01736 6 R6 -0.00004 -0.00613 0.00019 0.02450 7 R7 0.58937 0.60891 -0.00006 0.04015 8 R8 -0.00002 -0.00138 0.00042 0.04562 9 R9 -0.00002 0.00005 0.00000 0.05107 10 R10 -0.05436 -0.20142 0.00057 0.05781 11 R11 -0.00002 0.00062 0.00000 0.06052 12 R12 -0.00002 -0.00055 0.00028 0.06276 13 R13 0.05500 0.19925 -0.00005 0.06444 14 R14 -0.00004 -0.00701 -0.00003 0.06481 15 R15 -0.00002 -0.00181 0.00086 0.07048 16 R16 -0.00002 -0.00034 0.00019 0.07813 17 A1 0.10972 0.09970 0.00087 0.08149 18 A2 -0.03967 -0.03068 -0.00034 0.08179 19 A3 -0.01828 -0.03473 -0.00001 0.08223 20 A4 0.03457 0.01615 0.00005 0.08483 21 A5 -0.00028 0.01374 -0.00075 0.09669 22 A6 -0.02296 -0.00705 -0.00014 0.09936 23 A7 0.00018 0.00446 -0.00003 0.14612 24 A8 0.00337 0.01279 0.00001 0.14660 25 A9 -0.00315 -0.01390 0.00043 0.16013 26 A10 -0.11163 -0.09460 0.00217 0.19003 27 A11 0.03860 0.02529 -0.00040 0.19091 28 A12 0.01711 0.02563 0.00550 0.33397 29 A13 -0.03396 0.00116 0.00183 0.34317 30 A14 0.00216 -0.00952 0.00067 0.35242 31 A15 0.02261 0.00529 -0.00009 0.36944 32 A16 -0.11173 -0.09288 0.00013 0.37230 33 A17 0.00223 -0.01389 0.00000 0.37230 34 A18 -0.03418 -0.00216 -0.00003 0.37230 35 A19 0.01741 0.02549 0.00005 0.37230 36 A20 0.03895 0.02800 0.00002 0.37230 37 A21 0.02286 0.00627 -0.00002 0.37230 38 A22 -0.00007 0.00592 -0.00010 0.37231 39 A23 -0.00301 -0.01493 0.00055 0.37233 40 A24 0.00346 0.00942 0.00124 0.37245 41 A25 0.10984 0.09481 0.01102 0.42967 42 A26 -0.00031 0.01157 0.00509 0.52511 43 A27 0.03474 0.01635 0.000001000.00000 44 A28 -0.01879 -0.03120 0.000001000.00000 45 A29 -0.03998 -0.03038 0.000001000.00000 46 A30 -0.02327 -0.00788 0.000001000.00000 47 D1 0.06008 0.04352 0.000001000.00000 48 D2 0.05980 0.03822 0.000001000.00000 49 D3 0.16101 0.11880 0.000001000.00000 50 D4 0.16073 0.11350 0.000001000.00000 51 D5 0.00126 -0.02002 0.000001000.00000 52 D6 0.00098 -0.02532 0.000001000.00000 53 D7 0.00003 0.00144 0.000001000.00000 54 D8 -0.00397 0.00994 0.000001000.00000 55 D9 0.01450 0.01265 0.000001000.00000 56 D10 -0.01442 -0.01109 0.000001000.00000 57 D11 -0.01842 -0.00259 0.000001000.00000 58 D12 0.00005 0.00012 0.000001000.00000 59 D13 0.00395 -0.00956 0.000001000.00000 60 D14 -0.00006 -0.00106 0.000001000.00000 61 D15 0.01842 0.00165 0.000001000.00000 62 D16 0.05629 0.05404 0.000001000.00000 63 D17 0.15834 0.10678 0.000001000.00000 64 D18 -0.00225 -0.00515 0.000001000.00000 65 D19 0.05812 0.06569 0.000001000.00000 66 D20 0.16017 0.11843 0.000001000.00000 67 D21 -0.00042 0.00650 0.000001000.00000 68 D22 0.00018 0.00405 0.000001000.00000 69 D23 -0.00393 0.00726 0.000001000.00000 70 D24 0.01498 0.01018 0.000001000.00000 71 D25 -0.01478 -0.00424 0.000001000.00000 72 D26 -0.01889 -0.00103 0.000001000.00000 73 D27 0.00002 0.00189 0.000001000.00000 74 D28 0.00405 -0.00080 0.000001000.00000 75 D29 -0.00006 0.00241 0.000001000.00000 76 D30 0.01885 0.00533 0.000001000.00000 77 D31 -0.05618 -0.05888 0.000001000.00000 78 D32 -0.05799 -0.06210 0.000001000.00000 79 D33 0.00225 0.00453 0.000001000.00000 80 D34 0.00044 0.00130 0.000001000.00000 81 D35 -0.15817 -0.11310 0.000001000.00000 82 D36 -0.15998 -0.11633 0.000001000.00000 83 D37 -0.06005 -0.04412 0.000001000.00000 84 D38 -0.00139 0.01512 0.000001000.00000 85 D39 -0.16089 -0.11617 0.000001000.00000 86 D40 -0.05974 -0.04654 0.000001000.00000 87 D41 -0.00108 0.01270 0.000001000.00000 88 D42 -0.16058 -0.11859 0.000001000.00000 RFO step: Lambda0=3.604358372D-05 Lambda=-5.49068917D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01258941 RMS(Int)= 0.00007762 Iteration 2 RMS(Cart)= 0.00007915 RMS(Int)= 0.00002234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61364 0.00388 0.00000 0.00673 0.00673 2.62037 R2 3.94385 0.00203 0.00000 -0.00574 -0.00572 3.93812 R3 2.02891 0.00065 0.00000 0.00199 0.00199 2.03090 R4 2.03000 0.00050 0.00000 0.00184 0.00184 2.03183 R5 2.60795 0.00247 0.00000 0.01082 0.01082 2.61877 R6 2.03821 -0.00197 0.00000 -0.00267 -0.00267 2.03554 R7 3.96804 0.00449 0.00000 -0.02026 -0.02027 3.94776 R8 2.02901 0.00053 0.00000 0.00167 0.00167 2.03068 R9 2.03020 0.00024 0.00000 0.00095 0.00095 2.03115 R10 2.60665 0.00308 0.00000 0.01268 0.01268 2.61932 R11 2.03038 0.00025 0.00000 0.00093 0.00093 2.03131 R12 2.02913 0.00052 0.00000 0.00161 0.00161 2.03074 R13 2.61236 0.00454 0.00000 0.00843 0.00843 2.62079 R14 2.03916 -0.00228 0.00000 -0.00302 -0.00302 2.03614 R15 2.03022 0.00050 0.00000 0.00181 0.00181 2.03202 R16 2.02911 0.00062 0.00000 0.00190 0.00190 2.03101 A1 1.81404 -0.00048 0.00000 -0.00033 -0.00040 1.81364 A2 2.08593 0.00001 0.00000 0.00012 0.00013 2.08606 A3 2.06399 0.00018 0.00000 0.00185 0.00186 2.06585 A4 1.75617 0.00119 0.00000 0.00301 0.00303 1.75920 A5 1.62893 -0.00095 0.00000 -0.00223 -0.00220 1.62673 A6 1.99573 -0.00007 0.00000 -0.00233 -0.00233 1.99340 A7 2.08908 0.00530 0.00000 0.01734 0.01729 2.10636 A8 2.05801 -0.00251 0.00000 -0.00711 -0.00714 2.05087 A9 2.05835 -0.00249 0.00000 -0.00590 -0.00591 2.05244 A10 1.81005 -0.00083 0.00000 0.00233 0.00226 1.81231 A11 2.08820 0.00011 0.00000 0.00122 0.00120 2.08941 A12 2.06892 0.00017 0.00000 -0.00217 -0.00216 2.06676 A13 1.75152 0.00139 0.00000 0.00811 0.00814 1.75967 A14 1.62152 -0.00110 0.00000 -0.00627 -0.00627 1.61525 A15 1.99710 0.00000 0.00000 -0.00158 -0.00157 1.99553 A16 1.80949 -0.00089 0.00000 0.00194 0.00186 1.81135 A17 1.62608 -0.00145 0.00000 -0.00924 -0.00923 1.61685 A18 1.75314 0.00142 0.00000 0.00776 0.00780 1.76093 A19 2.06800 0.00041 0.00000 -0.00042 -0.00042 2.06758 A20 2.08665 0.00009 0.00000 0.00117 0.00116 2.08781 A21 1.99673 -0.00002 0.00000 -0.00134 -0.00132 1.99541 A22 2.09224 0.00503 0.00000 0.01629 0.01623 2.10848 A23 2.05823 -0.00236 0.00000 -0.00606 -0.00605 2.05219 A24 2.05857 -0.00248 0.00000 -0.00731 -0.00731 2.05126 A25 1.81397 -0.00054 0.00000 -0.00038 -0.00045 1.81352 A26 1.63371 -0.00136 0.00000 -0.00603 -0.00600 1.62771 A27 1.75845 0.00122 0.00000 0.00248 0.00251 1.76096 A28 2.06280 0.00047 0.00000 0.00399 0.00399 2.06679 A29 2.08406 -0.00003 0.00000 -0.00009 -0.00008 2.08398 A30 1.99507 -0.00008 0.00000 -0.00187 -0.00187 1.99320 D1 1.13600 -0.00125 0.00000 -0.01126 -0.01126 1.12474 D2 -1.58402 -0.00139 0.00000 -0.02082 -0.02081 -1.60482 D3 3.07367 -0.00010 0.00000 -0.00768 -0.00769 3.06598 D4 0.35366 -0.00024 0.00000 -0.01724 -0.01724 0.33642 D5 -0.63752 0.00011 0.00000 -0.00908 -0.00907 -0.64659 D6 2.92565 -0.00003 0.00000 -0.01864 -0.01862 2.90702 D7 -0.00381 0.00010 0.00000 -0.00015 -0.00015 -0.00396 D8 -2.10203 0.00016 0.00000 -0.00231 -0.00231 -2.10434 D9 2.16386 0.00037 0.00000 0.00067 0.00066 2.16452 D10 -2.17259 -0.00023 0.00000 -0.00144 -0.00143 -2.17402 D11 2.01238 -0.00017 0.00000 -0.00360 -0.00360 2.00878 D12 -0.00492 0.00005 0.00000 -0.00062 -0.00062 -0.00554 D13 2.09413 -0.00012 0.00000 0.00102 0.00102 2.09515 D14 -0.00409 -0.00006 0.00000 -0.00114 -0.00115 -0.00524 D15 -2.02139 0.00015 0.00000 0.00183 0.00183 -2.01956 D16 -1.13197 0.00140 0.00000 0.01047 0.01051 -1.12146 D17 -3.06216 0.00020 0.00000 -0.00184 -0.00181 -3.06398 D18 0.63210 -0.00035 0.00000 0.00362 0.00363 0.63573 D19 1.58796 0.00153 0.00000 0.01975 0.01978 1.60774 D20 -0.34223 0.00034 0.00000 0.00744 0.00746 -0.33477 D21 -2.93115 -0.00021 0.00000 0.01291 0.01290 -2.91825 D22 0.00002 -0.00007 0.00000 -0.00108 -0.00108 -0.00106 D23 2.10032 -0.00028 0.00000 -0.00403 -0.00403 2.09629 D24 -2.16648 -0.00042 0.00000 -0.00638 -0.00640 -2.17289 D25 2.16778 0.00031 0.00000 0.00456 0.00459 2.17237 D26 -2.01511 0.00010 0.00000 0.00162 0.00164 -2.01347 D27 0.00127 -0.00005 0.00000 -0.00073 -0.00073 0.00054 D28 -2.09993 0.00026 0.00000 0.00268 0.00269 -2.09724 D29 0.00037 0.00005 0.00000 -0.00026 -0.00026 0.00011 D30 2.01675 -0.00009 0.00000 -0.00261 -0.00263 2.01412 D31 1.13161 -0.00157 0.00000 -0.00990 -0.00994 1.12167 D32 -1.59787 -0.00145 0.00000 -0.01576 -0.01579 -1.61366 D33 -0.63723 0.00054 0.00000 0.00010 0.00010 -0.63714 D34 2.91648 0.00067 0.00000 -0.00576 -0.00576 2.91072 D35 3.06267 -0.00038 0.00000 0.00166 0.00164 3.06431 D36 0.33320 -0.00026 0.00000 -0.00420 -0.00421 0.32898 D37 -1.13203 0.00139 0.00000 0.01183 0.01184 -1.12019 D38 0.64673 -0.00038 0.00000 0.00587 0.00586 0.65259 D39 -3.07160 0.00026 0.00000 0.00905 0.00907 -3.06253 D40 1.59737 0.00129 0.00000 0.01799 0.01798 1.61535 D41 -2.90706 -0.00048 0.00000 0.01202 0.01200 -2.89506 D42 -0.34220 0.00016 0.00000 0.01521 0.01521 -0.32700 Item Value Threshold Converged? Maximum Force 0.005304 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.041161 0.001800 NO RMS Displacement 0.012565 0.001200 NO Predicted change in Energy=-2.584208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.073827 1.079584 -0.577434 2 6 0 -5.904950 0.334948 -0.622354 3 6 0 -4.871813 0.586135 0.266442 4 6 0 -4.253902 2.521589 -0.219771 5 6 0 -5.090812 2.882902 -1.263931 6 6 0 -6.457856 3.009205 -1.067385 7 1 0 -7.834355 0.916662 -1.319088 8 1 0 -5.655982 -0.144420 -1.554285 9 1 0 -4.747453 2.692402 -2.267310 10 1 0 -6.805132 3.422276 -0.137310 11 1 0 -7.094615 3.218551 -1.907520 12 1 0 -7.451911 1.379333 0.383430 13 1 0 -3.945818 0.049094 0.172327 14 1 0 -5.120532 0.867011 1.273679 15 1 0 -4.473746 2.892544 0.764874 16 1 0 -3.208482 2.359600 -0.408635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386642 0.000000 3 C 2.409250 1.385794 0.000000 4 C 3.187362 2.769373 2.089067 0.000000 5 C 2.766873 2.750729 2.768599 1.386086 0.000000 6 C 2.083965 2.766840 3.188400 2.411147 1.386864 7 H 1.074708 2.132237 3.376360 4.074793 3.375822 8 H 2.112513 1.077161 2.112742 3.294596 3.093284 9 H 3.296799 3.098914 3.297230 2.113099 1.077477 10 H 2.398773 3.252259 3.456072 2.706808 2.121106 11 H 2.518877 3.373740 4.073889 3.376967 2.131220 12 H 1.075200 2.120242 2.701805 3.449038 3.247970 13 H 3.377647 2.133408 1.074588 2.522279 3.377028 14 H 2.699476 2.119751 1.074839 2.391457 3.241013 15 H 3.442243 3.242536 2.392993 1.074925 2.120592 16 H 4.075270 3.378732 2.523406 1.074622 2.132730 6 7 8 9 10 6 C 0.000000 7 H 2.517308 0.000000 8 H 3.290201 2.434445 0.000000 9 H 2.113211 3.685287 3.062906 0.000000 10 H 1.075299 2.955335 4.006206 3.050190 0.000000 11 H 1.074763 2.488406 3.674781 2.432170 1.805256 12 H 2.397810 1.805242 3.049906 4.008075 2.205247 13 H 4.075473 4.254141 2.437889 3.685313 4.432822 14 H 3.443546 3.753631 3.050751 4.001231 3.370185 15 H 2.703234 4.420487 3.999917 3.051084 2.555369 16 H 3.378515 4.930486 3.684140 2.435952 3.760157 11 12 13 14 15 11 H 0.000000 12 H 2.959534 0.000000 13 H 4.928098 3.755901 0.000000 14 H 4.421174 2.547616 1.806078 0.000000 15 H 3.757250 3.362257 2.952123 2.186321 0.000000 16 H 4.252821 4.426621 2.493916 2.951937 1.806113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040936 -1.205368 -0.181714 2 6 0 -1.375460 -0.001663 0.419921 3 6 0 -1.046218 1.203875 -0.178996 4 6 0 1.042846 1.206506 -0.181374 5 6 0 1.375267 0.001898 0.418336 6 6 0 1.043027 -1.204641 -0.179387 7 1 0 -1.242470 -2.127907 0.331416 8 1 0 -1.527823 -0.003889 1.486250 9 1 0 1.535075 0.002439 1.483896 10 1 0 1.105415 -1.279531 -1.250259 11 1 0 1.245920 -2.123918 0.339148 12 1 0 -1.099825 -1.274686 -1.253060 13 1 0 -1.248549 2.126229 0.333902 14 1 0 -1.095294 1.272924 -1.250492 15 1 0 1.091023 1.275796 -1.252981 16 1 0 1.245365 2.128896 0.331457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5331118 3.8736554 2.4298716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9739127169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000123 0.000022 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602231256 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033152 -0.003700240 -0.000068724 2 6 0.000246735 0.000732363 0.003024175 3 6 -0.002849929 -0.004888493 -0.001066230 4 6 -0.000054429 0.004827135 -0.003860004 5 6 0.000488404 0.001086142 0.003005095 6 6 0.002334754 0.002722712 -0.001759265 7 1 0.000344282 -0.000661615 0.000161898 8 1 -0.000218730 -0.000162358 0.000839274 9 1 -0.000185476 0.000227607 0.000895772 10 1 0.000032105 -0.000995297 0.000118804 11 1 0.000602123 0.000412205 -0.000020385 12 1 0.000418278 0.000543952 -0.000243650 13 1 -0.000588762 -0.000423188 -0.000313627 14 1 -0.000010769 0.000170832 -0.000159993 15 1 -0.000239984 -0.000360225 -0.000094298 16 1 -0.000285449 0.000468468 -0.000458842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888493 RMS 0.001626050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005340651 RMS 0.001030251 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16969 -0.00047 0.00529 0.01269 0.01721 Eigenvalues --- 0.02565 0.03961 0.04564 0.05100 0.05868 Eigenvalues --- 0.06060 0.06265 0.06461 0.06578 0.06993 Eigenvalues --- 0.07787 0.08097 0.08201 0.08236 0.08522 Eigenvalues --- 0.09748 0.09943 0.14708 0.14738 0.16025 Eigenvalues --- 0.19211 0.20481 0.32406 0.34397 0.35240 Eigenvalues --- 0.36986 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37234 0.37296 Eigenvalues --- 0.43315 0.541181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58346 -0.56955 -0.20714 -0.19486 0.18938 R5 D20 D36 D35 D3 1 0.18596 -0.13159 0.12526 0.11196 -0.10993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05447 -0.19486 -0.00174 -0.16969 2 R2 -0.58788 0.58346 0.00121 -0.00047 3 R3 -0.00001 -0.00141 0.00015 0.00529 4 R4 -0.00001 0.00004 0.00001 0.01269 5 R5 -0.05436 0.18596 -0.00003 0.01721 6 R6 -0.00001 0.00681 0.00022 0.02565 7 R7 0.58898 -0.56955 -0.00001 0.03961 8 R8 -0.00001 -0.00033 0.00009 0.04564 9 R9 -0.00001 -0.00102 0.00001 0.05100 10 R10 -0.05441 0.18938 -0.00011 0.05868 11 R11 -0.00001 -0.00164 -0.00002 0.06060 12 R12 -0.00001 -0.00112 -0.00010 0.06265 13 R13 0.05461 -0.20714 -0.00011 0.06461 14 R14 -0.00001 0.00768 0.00044 0.06578 15 R15 -0.00001 -0.00007 -0.00032 0.06993 16 R16 -0.00001 -0.00154 -0.00011 0.07787 17 A1 0.11024 -0.10363 0.00076 0.08097 18 A2 -0.03988 0.03260 0.00031 0.08201 19 A3 -0.01807 0.03528 0.00010 0.08236 20 A4 0.03531 -0.02078 -0.00005 0.08522 21 A5 -0.00179 -0.01864 0.00023 0.09748 22 A6 -0.02302 0.01219 -0.00001 0.09943 23 A7 0.00012 -0.01628 -0.00006 0.14708 24 A8 0.00365 -0.00924 0.00007 0.14738 25 A9 -0.00367 0.01652 -0.00002 0.16025 26 A10 -0.11076 0.08952 0.00005 0.19211 27 A11 0.03952 -0.02715 -0.00243 0.20481 28 A12 0.01697 -0.02143 0.00257 0.32406 29 A13 -0.03481 -0.01057 -0.00040 0.34397 30 A14 0.00217 0.01310 0.00030 0.35240 31 A15 0.02255 -0.00189 -0.00021 0.36986 32 A16 -0.11084 0.08861 -0.00004 0.37230 33 A17 0.00236 0.02062 0.00000 0.37230 34 A18 -0.03504 -0.00671 0.00000 0.37230 35 A19 0.01695 -0.02332 0.00000 0.37230 36 A20 0.03975 -0.02946 0.00002 0.37230 37 A21 0.02263 -0.00326 0.00000 0.37230 38 A22 -0.00018 -0.01715 0.00001 0.37231 39 A23 -0.00352 0.01804 0.00001 0.37234 40 A24 0.00380 -0.00542 -0.00034 0.37296 41 A25 0.11034 -0.09832 -0.00069 0.43315 42 A26 -0.00192 -0.01229 -0.00862 0.54118 43 A27 0.03548 -0.02019 0.000001000.00000 44 A28 -0.01826 0.02896 0.000001000.00000 45 A29 -0.04001 0.03259 0.000001000.00000 46 A30 -0.02312 0.01206 0.000001000.00000 47 D1 0.05720 -0.02691 0.000001000.00000 48 D2 0.05777 -0.00688 0.000001000.00000 49 D3 0.15946 -0.10993 0.000001000.00000 50 D4 0.16003 -0.08990 0.000001000.00000 51 D5 -0.00040 0.04486 0.000001000.00000 52 D6 0.00017 0.06488 0.000001000.00000 53 D7 -0.00006 -0.00071 0.000001000.00000 54 D8 -0.00352 -0.00649 0.000001000.00000 55 D9 0.01527 -0.01284 0.000001000.00000 56 D10 -0.01528 0.01367 0.000001000.00000 57 D11 -0.01874 0.00789 0.000001000.00000 58 D12 0.00005 0.00154 0.000001000.00000 59 D13 0.00346 0.00872 0.000001000.00000 60 D14 0.00000 0.00294 0.000001000.00000 61 D15 0.01879 -0.00341 0.000001000.00000 62 D16 0.05614 -0.06866 0.000001000.00000 63 D17 0.15889 -0.10566 0.000001000.00000 64 D18 -0.00142 -0.00718 0.000001000.00000 65 D19 0.05724 -0.09459 0.000001000.00000 66 D20 0.15999 -0.13159 0.000001000.00000 67 D21 -0.00032 -0.03311 0.000001000.00000 68 D22 0.00016 -0.00268 0.000001000.00000 69 D23 -0.00305 -0.00337 0.000001000.00000 70 D24 0.01579 -0.00282 0.000001000.00000 71 D25 -0.01560 -0.00130 0.000001000.00000 72 D26 -0.01882 -0.00198 0.000001000.00000 73 D27 0.00002 -0.00144 0.000001000.00000 74 D28 0.00321 -0.00168 0.000001000.00000 75 D29 0.00000 -0.00236 0.000001000.00000 76 D30 0.01883 -0.00182 0.000001000.00000 77 D31 -0.05603 0.07206 0.000001000.00000 78 D32 -0.05714 0.08537 0.000001000.00000 79 D33 0.00152 0.00270 0.000001000.00000 80 D34 0.00040 0.01601 0.000001000.00000 81 D35 -0.15874 0.11196 0.000001000.00000 82 D36 -0.15986 0.12526 0.000001000.00000 83 D37 -0.05720 0.02708 0.000001000.00000 84 D38 0.00041 -0.03635 0.000001000.00000 85 D39 -0.15938 0.10538 0.000001000.00000 86 D40 -0.05773 0.01905 0.000001000.00000 87 D41 -0.00012 -0.04439 0.000001000.00000 88 D42 -0.15990 0.09734 0.000001000.00000 RFO step: Lambda0=1.789775889D-05 Lambda=-1.55570860D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09730497 RMS(Int)= 0.02653733 Iteration 2 RMS(Cart)= 0.02099188 RMS(Int)= 0.00192137 Iteration 3 RMS(Cart)= 0.00077880 RMS(Int)= 0.00171503 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00171503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62037 -0.00184 0.00000 -0.03249 -0.03213 2.58824 R2 3.93812 0.00373 0.00000 0.02971 0.02972 3.96784 R3 2.03090 -0.00026 0.00000 -0.00072 -0.00072 2.03018 R4 2.03183 -0.00021 0.00000 0.00182 0.00182 2.03365 R5 2.61877 -0.00329 0.00000 -0.01943 -0.01958 2.59919 R6 2.03554 -0.00070 0.00000 0.00540 0.00540 2.04094 R7 3.94776 0.00534 0.00000 -0.09331 -0.09334 3.85443 R8 2.03068 -0.00027 0.00000 -0.00190 -0.00190 2.02877 R9 2.03115 -0.00010 0.00000 0.00216 0.00216 2.03331 R10 2.61932 -0.00361 0.00000 -0.02859 -0.02843 2.59089 R11 2.03131 -0.00016 0.00000 -0.00008 -0.00008 2.03123 R12 2.03074 -0.00027 0.00000 -0.00180 -0.00180 2.02894 R13 2.62079 -0.00201 0.00000 -0.03603 -0.03637 2.58442 R14 2.03614 -0.00093 0.00000 0.00424 0.00424 2.04038 R15 2.03202 -0.00029 0.00000 -0.00081 -0.00081 2.03122 R16 2.03101 -0.00026 0.00000 -0.00071 -0.00071 2.03030 A1 1.81364 0.00040 0.00000 0.04593 0.04435 1.85799 A2 2.08606 -0.00047 0.00000 -0.03600 -0.03633 2.04973 A3 2.06585 0.00014 0.00000 0.03344 0.03406 2.09991 A4 1.75920 0.00080 0.00000 0.01140 0.01272 1.77192 A5 1.62673 -0.00108 0.00000 -0.03490 -0.03516 1.59157 A6 1.99340 0.00026 0.00000 -0.01026 -0.01030 1.98310 A7 2.10636 0.00061 0.00000 0.00419 -0.00126 2.10510 A8 2.05087 -0.00027 0.00000 0.02974 0.02525 2.07612 A9 2.05244 -0.00041 0.00000 0.03076 0.02623 2.07868 A10 1.81231 0.00019 0.00000 0.07184 0.07006 1.88237 A11 2.08941 -0.00052 0.00000 -0.03974 -0.04566 2.04374 A12 2.06676 0.00012 0.00000 -0.01586 -0.01769 2.04907 A13 1.75967 0.00090 0.00000 0.07920 0.08044 1.84011 A14 1.61525 -0.00078 0.00000 -0.01604 -0.01447 1.60079 A15 1.99553 0.00023 0.00000 -0.01820 -0.02058 1.97495 A16 1.81135 0.00036 0.00000 0.07025 0.06871 1.88006 A17 1.61685 -0.00092 0.00000 -0.03070 -0.02974 1.58711 A18 1.76093 0.00080 0.00000 0.07236 0.07351 1.83445 A19 2.06758 0.00011 0.00000 -0.01765 -0.01817 2.04941 A20 2.08781 -0.00049 0.00000 -0.03054 -0.03613 2.05167 A21 1.99541 0.00025 0.00000 -0.01395 -0.01508 1.98033 A22 2.10848 0.00060 0.00000 -0.00100 -0.00435 2.10413 A23 2.05219 -0.00038 0.00000 0.02003 0.01878 2.07097 A24 2.05126 -0.00032 0.00000 0.02245 0.02083 2.07209 A25 1.81352 0.00050 0.00000 0.04972 0.04729 1.86081 A26 1.62771 -0.00123 0.00000 -0.06459 -0.06379 1.56392 A27 1.76096 0.00073 0.00000 0.00936 0.01042 1.77138 A28 2.06679 0.00018 0.00000 0.04151 0.04223 2.10902 A29 2.08398 -0.00046 0.00000 -0.03409 -0.03375 2.05023 A30 1.99320 0.00027 0.00000 -0.00551 -0.00585 1.98736 D1 1.12474 -0.00105 0.00000 -0.11938 -0.11918 1.00557 D2 -1.60482 -0.00077 0.00000 -0.29926 -0.29898 -1.90381 D3 3.06598 0.00000 0.00000 -0.09033 -0.09108 2.97490 D4 0.33642 0.00028 0.00000 -0.27020 -0.27089 0.06553 D5 -0.64659 -0.00005 0.00000 -0.11749 -0.11774 -0.76434 D6 2.90702 0.00023 0.00000 -0.29737 -0.29755 2.60947 D7 -0.00396 0.00002 0.00000 -0.02853 -0.02905 -0.03301 D8 -2.10434 0.00012 0.00000 -0.06199 -0.06151 -2.16585 D9 2.16452 0.00002 0.00000 -0.04224 -0.04209 2.12243 D10 -2.17402 0.00004 0.00000 -0.01202 -0.01289 -2.18691 D11 2.00878 0.00014 0.00000 -0.04547 -0.04534 1.96344 D12 -0.00554 0.00004 0.00000 -0.02573 -0.02592 -0.03146 D13 2.09515 -0.00010 0.00000 0.00510 0.00427 2.09942 D14 -0.00524 0.00000 0.00000 -0.02836 -0.02818 -0.03342 D15 -2.01956 -0.00009 0.00000 -0.00862 -0.00876 -2.02832 D16 -1.12146 0.00111 0.00000 0.13925 0.13857 -0.98290 D17 -3.06398 0.00010 0.00000 0.00869 0.01101 -3.05296 D18 0.63573 0.00035 0.00000 0.15746 0.15604 0.79176 D19 1.60774 0.00086 0.00000 0.31905 0.31840 1.92614 D20 -0.33477 -0.00015 0.00000 0.18849 0.19084 -0.14392 D21 -2.91825 0.00010 0.00000 0.33725 0.33587 -2.58239 D22 -0.00106 0.00001 0.00000 -0.03804 -0.03825 -0.03931 D23 2.09629 -0.00009 0.00000 -0.05231 -0.05413 2.04216 D24 -2.17289 0.00007 0.00000 -0.06357 -0.06732 -2.24020 D25 2.17237 -0.00009 0.00000 -0.01903 -0.01558 2.15679 D26 -2.01347 -0.00019 0.00000 -0.03331 -0.03146 -2.04493 D27 0.00054 -0.00004 0.00000 -0.04456 -0.04465 -0.04411 D28 -2.09724 0.00009 0.00000 -0.03039 -0.02887 -2.12611 D29 0.00011 -0.00001 0.00000 -0.04467 -0.04475 -0.04464 D30 2.01412 0.00015 0.00000 -0.05592 -0.05794 1.95618 D31 1.12167 -0.00115 0.00000 -0.09684 -0.09741 1.02426 D32 -1.61366 -0.00077 0.00000 -0.21483 -0.21508 -1.82873 D33 -0.63714 -0.00031 0.00000 -0.09609 -0.09555 -0.73269 D34 2.91072 0.00007 0.00000 -0.21408 -0.21322 2.69750 D35 3.06431 -0.00014 0.00000 0.02828 0.02603 3.09034 D36 0.32898 0.00024 0.00000 -0.08971 -0.09164 0.23735 D37 -1.12019 0.00104 0.00000 0.14059 0.13966 -0.98053 D38 0.65259 -0.00005 0.00000 0.10855 0.10832 0.76091 D39 -3.06253 0.00001 0.00000 0.11061 0.11113 -2.95140 D40 1.61535 0.00065 0.00000 0.25797 0.25694 1.87229 D41 -2.89506 -0.00044 0.00000 0.22594 0.22560 -2.66947 D42 -0.32700 -0.00039 0.00000 0.22799 0.22841 -0.09859 Item Value Threshold Converged? Maximum Force 0.005341 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.607862 0.001800 NO RMS Displacement 0.113239 0.001200 NO Predicted change in Energy=-1.365337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.055369 1.078558 -0.566381 2 6 0 -5.933579 0.292834 -0.578032 3 6 0 -4.854534 0.600646 0.217409 4 6 0 -4.269690 2.502587 -0.230749 5 6 0 -5.073363 2.958551 -1.243643 6 6 0 -6.430267 3.015440 -1.082557 7 1 0 -7.801638 0.887209 -1.315142 8 1 0 -5.814636 -0.437041 -1.365164 9 1 0 -4.666620 3.014068 -2.242279 10 1 0 -6.861829 3.389395 -0.171917 11 1 0 -7.025480 3.206738 -1.956307 12 1 0 -7.460408 1.433358 0.365384 13 1 0 -3.974393 -0.003334 0.102786 14 1 0 -5.053733 0.868332 1.240345 15 1 0 -4.499442 2.827335 0.767811 16 1 0 -3.216206 2.432741 -0.425834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369639 0.000000 3 C 2.384618 1.375432 0.000000 4 C 3.146508 2.787857 2.039674 0.000000 5 C 2.814498 2.879073 2.782495 1.371039 0.000000 6 C 2.099691 2.813153 3.162923 2.378380 1.367616 7 H 1.074326 2.094339 3.334105 4.032371 3.426231 8 H 2.115305 1.080019 2.122057 3.509298 3.477686 9 H 3.501564 3.432204 3.451084 2.113153 1.079720 10 H 2.352238 3.258108 3.458024 2.740269 2.129045 11 H 2.542033 3.403340 4.028618 3.326824 2.092904 12 H 1.076162 2.126507 2.739687 3.417500 3.257785 13 H 3.333269 2.095147 1.073581 2.545208 3.434147 14 H 2.704626 2.100434 1.075981 2.334445 3.246475 15 H 3.372098 3.208074 2.321030 1.074881 2.095841 16 H 4.073417 3.462150 2.540561 1.073668 2.096263 6 7 8 9 10 6 C 0.000000 7 H 2.542464 0.000000 8 H 3.518309 2.388372 0.000000 9 H 2.110784 3.900187 3.741314 0.000000 10 H 1.074873 2.907085 4.142712 3.040758 0.000000 11 H 1.074389 2.528582 3.884935 2.383931 1.801164 12 H 2.379225 1.799690 3.033439 4.135674 2.114964 13 H 4.068090 4.177486 2.393631 3.883712 4.463558 14 H 3.449754 3.752580 3.011918 4.108858 3.408732 15 H 2.680920 4.359735 4.115272 3.020506 2.603819 16 H 3.331818 4.919931 3.983694 2.396062 3.777595 11 12 13 14 15 11 H 0.000000 12 H 2.953690 0.000000 13 H 4.884010 3.779595 0.000000 14 H 4.424309 2.622384 1.794106 0.000000 15 H 3.734385 3.297338 2.954762 2.090029 0.000000 16 H 4.177557 4.431483 2.605522 2.932581 1.796437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036209 -1.194866 -0.178974 2 6 0 -1.438590 -0.012216 0.382577 3 6 0 -1.027607 1.189500 -0.145423 4 6 0 1.011820 1.193876 -0.176865 5 6 0 1.440320 0.018281 0.383592 6 6 0 1.063233 -1.183781 -0.148599 7 1 0 -1.253878 -2.098274 0.360147 8 1 0 -1.897077 -0.026985 1.360336 9 1 0 1.843578 0.038771 1.384971 10 1 0 1.072062 -1.342806 -1.211607 11 1 0 1.273688 -2.067570 0.424930 12 1 0 -1.042449 -1.318488 -1.247993 13 1 0 -1.306981 2.078788 0.387207 14 1 0 -1.076600 1.303456 -1.214230 15 1 0 1.012677 1.260057 -1.249706 16 1 0 1.297172 2.108287 0.308098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6897338 3.7562890 2.3863152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1591728100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002101 0.000524 -0.003218 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724493. 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) = -231.593108658 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016849776 -0.007875069 -0.002254247 2 6 -0.008208422 -0.007756103 -0.008006252 3 6 0.015254254 -0.002889098 0.014867619 4 6 0.016935916 -0.001707355 0.018110057 5 6 -0.003616036 0.003291682 -0.014983627 6 6 -0.013594751 0.011450019 -0.007545078 7 1 -0.003687662 -0.000545915 0.001570573 8 1 0.004391420 0.011609910 -0.005826162 9 1 -0.003156698 -0.009373740 0.001178016 10 1 0.002872588 -0.003041272 0.000653120 11 1 -0.002614955 0.003214180 0.000824447 12 1 0.005047119 0.003308830 -0.001530213 13 1 0.003448717 0.000665331 0.001461755 14 1 0.001156870 0.002612047 -0.000974652 15 1 0.000445119 -0.000270255 0.000328119 16 1 0.002176297 -0.002693193 0.002126525 ------------------------------------------------------------------- Cartesian Forces: Max 0.018110057 RMS 0.007447501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026417309 RMS 0.005197424 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 --- -0.16952 0.00447 0.01131 0.01382 0.01602 Eigenvalues --- 0.02728 0.03905 0.04416 0.04933 0.05451 Eigenvalues --- 0.05875 0.06303 0.06557 0.06909 0.06978 Eigenvalues --- 0.07712 0.08278 0.08438 0.08562 0.09021 Eigenvalues --- 0.10122 0.10505 0.15301 0.15541 0.16846 Eigenvalues --- 0.19611 0.20777 0.32091 0.34464 0.35469 Eigenvalues --- 0.37113 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37245 0.37297 Eigenvalues --- 0.43733 0.547681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58660 -0.57934 -0.20757 -0.19540 0.18587 R5 D20 D36 D3 D39 1 0.18269 -0.11683 0.11540 -0.11153 0.10891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05187 -0.19540 0.00915 -0.16952 2 R2 -0.60049 0.58660 0.00102 0.00447 3 R3 0.00010 -0.00147 -0.00211 0.01131 4 R4 0.00015 0.00020 0.01052 0.01382 5 R5 -0.05617 0.18269 0.00255 0.01602 6 R6 0.00024 0.00723 -0.00988 0.02728 7 R7 0.57971 -0.57934 0.00037 0.03905 8 R8 0.00009 -0.00047 -0.00762 0.04416 9 R9 0.00014 -0.00088 -0.00059 0.04933 10 R10 -0.05541 0.18587 -0.00155 0.05451 11 R11 0.00012 -0.00163 0.00055 0.05875 12 R12 0.00009 -0.00124 0.00110 0.06303 13 R13 0.05264 -0.20757 0.00020 0.06557 14 R14 0.00023 0.00804 -0.00344 0.06909 15 R15 0.00012 -0.00005 0.00062 0.06978 16 R16 0.00011 -0.00159 0.00222 0.07712 17 A1 0.11789 -0.09881 -0.00033 0.08278 18 A2 -0.04421 0.03223 -0.00219 0.08438 19 A3 -0.01714 0.03751 -0.00060 0.08562 20 A4 0.03824 -0.02383 0.00013 0.09021 21 A5 -0.01180 -0.01735 0.00548 0.10122 22 A6 -0.02372 0.01219 0.00307 0.10505 23 A7 0.00168 -0.01646 0.00101 0.15301 24 A8 0.00205 -0.00757 0.00020 0.15541 25 A9 -0.00444 0.02096 0.00145 0.16846 26 A10 -0.10768 0.09426 -0.00092 0.19611 27 A11 0.05134 -0.03653 0.00831 0.20777 28 A12 0.02366 -0.02675 0.00598 0.32091 29 A13 -0.03682 -0.00299 -0.01006 0.34464 30 A14 -0.00167 0.01063 -0.00250 0.35469 31 A15 0.02597 -0.00695 -0.00160 0.37113 32 A16 -0.10774 0.09338 -0.00006 0.37230 33 A17 -0.00143 0.01697 0.00000 0.37230 34 A18 -0.03685 -0.00012 0.00002 0.37230 35 A19 0.02071 -0.02644 0.00003 0.37230 36 A20 0.05202 -0.03886 0.00013 0.37230 37 A21 0.02509 -0.00789 0.00032 0.37231 38 A22 -0.00229 -0.01430 0.00014 0.37231 39 A23 -0.00330 0.01920 -0.00342 0.37245 40 A24 0.00465 -0.00650 -0.00070 0.37297 41 A25 0.11765 -0.09262 -0.02724 0.43733 42 A26 -0.01194 -0.01291 0.03123 0.54768 43 A27 0.03735 -0.02300 0.000001000.00000 44 A28 -0.01610 0.03071 0.000001000.00000 45 A29 -0.04219 0.03036 0.000001000.00000 46 A30 -0.02244 0.01096 0.000001000.00000 47 D1 0.04226 -0.03118 0.000001000.00000 48 D2 0.04632 -0.01891 0.000001000.00000 49 D3 0.14727 -0.11153 0.000001000.00000 50 D4 0.15134 -0.09925 0.000001000.00000 51 D5 -0.01337 0.03930 0.000001000.00000 52 D6 -0.00930 0.05157 0.000001000.00000 53 D7 -0.00241 -0.00041 0.000001000.00000 54 D8 -0.00236 -0.01177 0.000001000.00000 55 D9 0.02010 -0.01821 0.000001000.00000 56 D10 -0.02282 0.01814 0.000001000.00000 57 D11 -0.02277 0.00678 0.000001000.00000 58 D12 -0.00031 0.00034 0.000001000.00000 59 D13 -0.00011 0.01241 0.000001000.00000 60 D14 -0.00006 0.00105 0.000001000.00000 61 D15 0.02239 -0.00539 0.000001000.00000 62 D16 0.06639 -0.05676 0.000001000.00000 63 D17 0.16260 -0.10078 0.000001000.00000 64 D18 0.01052 0.00059 0.000001000.00000 65 D19 0.06318 -0.07281 0.000001000.00000 66 D20 0.15939 -0.11683 0.000001000.00000 67 D21 0.00730 -0.01546 0.000001000.00000 68 D22 0.00078 -0.00583 0.000001000.00000 69 D23 0.00107 -0.00925 0.000001000.00000 70 D24 0.02164 -0.01234 0.000001000.00000 71 D25 -0.02143 0.00267 0.000001000.00000 72 D26 -0.02115 -0.00074 0.000001000.00000 73 D27 -0.00058 -0.00384 0.000001000.00000 74 D28 -0.00057 -0.00172 0.000001000.00000 75 D29 -0.00029 -0.00514 0.000001000.00000 76 D30 0.02028 -0.00823 0.000001000.00000 77 D31 -0.06481 0.06192 0.000001000.00000 78 D32 -0.06190 0.06914 0.000001000.00000 79 D33 -0.00848 -0.00224 0.000001000.00000 80 D34 -0.00556 0.00498 0.000001000.00000 81 D35 -0.16162 0.10818 0.000001000.00000 82 D36 -0.15870 0.11540 0.000001000.00000 83 D37 -0.04299 0.03267 0.000001000.00000 84 D38 0.01307 -0.03168 0.000001000.00000 85 D39 -0.14804 0.10891 0.000001000.00000 86 D40 -0.04720 0.02961 0.000001000.00000 87 D41 0.00886 -0.03473 0.000001000.00000 88 D42 -0.15226 0.10586 0.000001000.00000 RFO step: Lambda0=4.926642666D-04 Lambda=-1.28944430D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06178778 RMS(Int)= 0.00317937 Iteration 2 RMS(Cart)= 0.00350626 RMS(Int)= 0.00063081 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00063077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58824 0.01177 0.00000 0.03006 0.03012 2.61836 R2 3.96784 0.00485 0.00000 -0.00264 -0.00271 3.96513 R3 2.03018 0.00156 0.00000 0.00163 0.00163 2.03181 R4 2.03365 -0.00213 0.00000 -0.00394 -0.00394 2.02972 R5 2.59919 0.02365 0.00000 0.02449 0.02453 2.62372 R6 2.04094 -0.00312 0.00000 -0.00573 -0.00573 2.03521 R7 3.85443 -0.00436 0.00000 0.07787 0.07793 3.93236 R8 2.02877 0.00230 0.00000 0.00306 0.00306 2.03184 R9 2.03331 -0.00049 0.00000 -0.00184 -0.00184 2.03147 R10 2.59089 0.02642 0.00000 0.03147 0.03147 2.62235 R11 2.03123 0.00013 0.00000 -0.00005 -0.00005 2.03118 R12 2.02894 0.00192 0.00000 0.00252 0.00252 2.03146 R13 2.58442 0.01373 0.00000 0.03447 0.03438 2.61880 R14 2.04038 -0.00276 0.00000 -0.00473 -0.00473 2.03565 R15 2.03122 -0.00166 0.00000 -0.00218 -0.00218 2.02904 R16 2.03030 0.00135 0.00000 0.00129 0.00129 2.03159 A1 1.85799 -0.00402 0.00000 -0.03066 -0.03123 1.82676 A2 2.04973 0.00318 0.00000 0.02752 0.02747 2.07719 A3 2.09991 -0.00129 0.00000 -0.02257 -0.02253 2.07738 A4 1.77192 -0.00054 0.00000 -0.00712 -0.00661 1.76530 A5 1.59157 0.00162 0.00000 0.01702 0.01684 1.60841 A6 1.98310 -0.00025 0.00000 0.00677 0.00676 1.98986 A7 2.10510 0.00843 0.00000 0.01676 0.01591 2.12101 A8 2.07612 -0.00474 0.00000 -0.01481 -0.01542 2.06070 A9 2.07868 -0.00375 0.00000 -0.01599 -0.01658 2.06209 A10 1.88237 -0.00375 0.00000 -0.04693 -0.04719 1.83518 A11 2.04374 0.00306 0.00000 0.02918 0.02636 2.07011 A12 2.04907 0.00094 0.00000 0.01920 0.01866 2.06773 A13 1.84011 -0.00257 0.00000 -0.05228 -0.05196 1.78814 A14 1.60079 0.00186 0.00000 0.01586 0.01658 1.61737 A15 1.97495 -0.00103 0.00000 0.00944 0.00868 1.98363 A16 1.88006 -0.00503 0.00000 -0.04857 -0.04903 1.83103 A17 1.58711 0.00411 0.00000 0.03209 0.03275 1.61986 A18 1.83445 -0.00283 0.00000 -0.05211 -0.05181 1.78263 A19 2.04941 0.00018 0.00000 0.01431 0.01433 2.06374 A20 2.05167 0.00369 0.00000 0.02694 0.02414 2.07581 A21 1.98033 -0.00140 0.00000 0.00588 0.00572 1.98605 A22 2.10413 0.00842 0.00000 0.01513 0.01461 2.11873 A23 2.07097 -0.00337 0.00000 -0.01177 -0.01181 2.05916 A24 2.07209 -0.00489 0.00000 -0.01304 -0.01312 2.05897 A25 1.86081 -0.00520 0.00000 -0.03256 -0.03330 1.82751 A26 1.56392 0.00347 0.00000 0.03619 0.03617 1.60009 A27 1.77138 0.00017 0.00000 -0.00294 -0.00242 1.76895 A28 2.10902 -0.00184 0.00000 -0.02942 -0.02911 2.07992 A29 2.05023 0.00319 0.00000 0.02561 0.02570 2.07593 A30 1.98736 -0.00050 0.00000 0.00340 0.00328 1.99064 D1 1.00557 0.00393 0.00000 0.08173 0.08194 1.08750 D2 -1.90381 0.00478 0.00000 0.15286 0.15311 -1.75069 D3 2.97490 0.00221 0.00000 0.06658 0.06630 3.04120 D4 0.06553 0.00306 0.00000 0.13771 0.13748 0.20301 D5 -0.76434 0.00511 0.00000 0.09034 0.09022 -0.67411 D6 2.60947 0.00596 0.00000 0.16147 0.16140 2.77088 D7 -0.03301 0.00021 0.00000 0.00366 0.00358 -0.02943 D8 -2.16585 0.00188 0.00000 0.02806 0.02831 -2.13754 D9 2.12243 0.00161 0.00000 0.01686 0.01697 2.13940 D10 -2.18691 -0.00137 0.00000 -0.01053 -0.01079 -2.19770 D11 1.96344 0.00030 0.00000 0.01387 0.01394 1.97738 D12 -0.03146 0.00004 0.00000 0.00267 0.00260 -0.02887 D13 2.09942 -0.00142 0.00000 -0.02064 -0.02085 2.07857 D14 -0.03342 0.00025 0.00000 0.00376 0.00387 -0.02954 D15 -2.02832 -0.00002 0.00000 -0.00744 -0.00746 -2.03578 D16 -0.98290 -0.00368 0.00000 -0.07637 -0.07654 -1.05943 D17 -3.05296 0.00052 0.00000 0.00811 0.00890 -3.04407 D18 0.79176 -0.00326 0.00000 -0.07682 -0.07732 0.71444 D19 1.92614 -0.00466 0.00000 -0.14745 -0.14761 1.77853 D20 -0.14392 -0.00046 0.00000 -0.06296 -0.06218 -0.20610 D21 -2.58239 -0.00423 0.00000 -0.14789 -0.14839 -2.73078 D22 -0.03931 0.00007 0.00000 0.00380 0.00390 -0.03541 D23 2.04216 0.00080 0.00000 0.02153 0.02073 2.06289 D24 -2.24020 0.00019 0.00000 0.03006 0.02823 -2.21197 D25 2.15679 0.00005 0.00000 -0.01935 -0.01758 2.13921 D26 -2.04493 0.00078 0.00000 -0.00162 -0.00075 -2.04568 D27 -0.04411 0.00017 0.00000 0.00691 0.00676 -0.03735 D28 -2.12611 -0.00085 0.00000 -0.01275 -0.01185 -2.13796 D29 -0.04464 -0.00011 0.00000 0.00498 0.00497 -0.03966 D30 1.95618 -0.00072 0.00000 0.01351 0.01248 1.96866 D31 1.02426 0.00427 0.00000 0.07372 0.07374 1.09800 D32 -1.82873 0.00446 0.00000 0.11384 0.11399 -1.71475 D33 -0.73269 0.00221 0.00000 0.05761 0.05787 -0.67481 D34 2.69750 0.00240 0.00000 0.09774 0.09812 2.79562 D35 3.09034 -0.00088 0.00000 -0.01380 -0.01458 3.07576 D36 0.23735 -0.00069 0.00000 0.02633 0.02567 0.26301 D37 -0.98053 -0.00400 0.00000 -0.08325 -0.08346 -1.06398 D38 0.76091 -0.00389 0.00000 -0.07196 -0.07187 0.68903 D39 -2.95140 -0.00236 0.00000 -0.07102 -0.07074 -3.02214 D40 1.87229 -0.00395 0.00000 -0.12319 -0.12349 1.74880 D41 -2.66947 -0.00383 0.00000 -0.11190 -0.11191 -2.78137 D42 -0.09859 -0.00230 0.00000 -0.11096 -0.11077 -0.20936 Item Value Threshold Converged? Maximum Force 0.026417 0.000450 NO RMS Force 0.005197 0.000300 NO Maximum Displacement 0.332346 0.001800 NO RMS Displacement 0.062105 0.001200 NO Predicted change in Energy=-7.933883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.077375 1.080253 -0.571087 2 6 0 -5.919536 0.319855 -0.603092 3 6 0 -4.854889 0.582300 0.248580 4 6 0 -4.256378 2.521636 -0.210725 5 6 0 -5.083773 2.913094 -1.253731 6 6 0 -6.455613 3.016712 -1.087062 7 1 0 -7.838466 0.902698 -1.309492 8 1 0 -5.736363 -0.288022 -1.473051 9 1 0 -4.701049 2.838199 -2.257878 10 1 0 -6.842445 3.419364 -0.169942 11 1 0 -7.070624 3.214544 -1.946365 12 1 0 -7.457415 1.411247 0.377417 13 1 0 -3.945205 0.023040 0.123034 14 1 0 -5.067311 0.836376 1.271302 15 1 0 -4.479045 2.880967 0.777510 16 1 0 -3.205700 2.395152 -0.399688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385576 0.000000 3 C 2.420590 1.388415 0.000000 4 C 3.188334 2.787093 2.080914 0.000000 5 C 2.792804 2.801199 2.782432 1.387690 0.000000 6 C 2.098259 2.791889 3.205093 2.418616 1.385807 7 H 1.075187 2.126263 3.381120 4.081618 3.410738 8 H 2.117553 1.076985 2.120959 3.417309 3.274312 9 H 3.403316 3.250397 3.375659 2.118674 1.077218 10 H 2.384858 3.262872 3.489194 2.737759 2.126931 11 H 2.539022 3.392433 4.081173 3.378247 2.125604 12 H 1.074080 2.125466 2.734391 3.438824 3.248132 13 H 3.377868 2.124463 1.075201 2.539922 3.397680 14 H 2.737559 2.122837 1.075006 2.386235 3.269376 15 H 3.436947 3.246594 2.388493 1.074852 2.119591 16 H 4.092457 3.422446 2.535056 1.075001 2.127160 6 7 8 9 10 6 C 0.000000 7 H 2.535905 0.000000 8 H 3.404053 2.421447 0.000000 9 H 2.116878 3.806439 3.385422 0.000000 10 H 1.073721 2.936705 4.082429 3.046770 0.000000 11 H 1.075071 2.517899 3.777863 2.419413 1.802692 12 H 2.392870 1.802633 3.045286 4.071673 2.170328 13 H 4.090055 4.240685 2.419193 3.763663 4.473796 14 H 3.499018 3.787373 3.040292 4.073887 3.449654 15 H 2.720639 4.422085 4.085140 3.043796 2.602537 16 H 3.379460 4.951533 3.841326 2.425949 3.785196 11 12 13 14 15 11 H 0.000000 12 H 2.966724 0.000000 13 H 4.923043 3.785161 0.000000 14 H 4.474631 2.615741 1.799765 0.000000 15 H 3.774527 3.345271 2.980112 2.184088 0.000000 16 H 4.242788 4.432723 2.539098 2.947471 1.800893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023911 -1.224480 -0.188883 2 6 0 -1.400762 -0.028971 0.401507 3 6 0 -1.062533 1.195612 -0.158578 4 6 0 1.017981 1.224223 -0.187624 5 6 0 1.399829 0.029248 0.405597 6 6 0 1.073910 -1.193578 -0.159143 7 1 0 -1.225481 -2.146648 0.325901 8 1 0 -1.707968 -0.048152 1.433569 9 1 0 1.676080 0.047408 1.446632 10 1 0 1.122157 -1.306926 -1.225774 11 1 0 1.291105 -2.093495 0.387440 12 1 0 -1.047909 -1.307319 -1.259494 13 1 0 -1.299195 2.092993 0.384335 14 1 0 -1.129017 1.306947 -1.225735 15 1 0 1.054774 1.294519 -1.259544 16 1 0 1.238364 2.148353 0.315410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5323510 3.8075471 2.3873616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0763854340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001968 0.000245 -0.005328 Ang= -0.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. 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) = -231.600818005 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000985963 -0.008322693 -0.000394529 2 6 -0.005422326 -0.002427759 0.002909228 3 6 -0.000422858 -0.002638700 0.000597406 4 6 0.000888282 0.002467046 -0.000619773 5 6 -0.002846723 0.004153886 0.000496959 6 6 0.004854530 0.004425093 -0.003397373 7 1 -0.000121769 -0.000997320 0.000809236 8 1 0.002379965 0.006149722 -0.002810771 9 1 -0.001498757 -0.005242490 0.000809989 10 1 0.000477418 -0.001919759 0.001396104 11 1 0.000451414 0.001220155 0.000260538 12 1 0.001863099 0.002263793 0.000157297 13 1 -0.000289304 -0.000396732 0.000291045 14 1 -0.000058692 0.002934549 -0.000798520 15 1 -0.001122355 -0.001580010 0.000412546 16 1 -0.000117887 -0.000088783 -0.000119381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008322693 RMS 0.002591759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005040062 RMS 0.001195772 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16601 0.00476 0.01083 0.01238 0.01645 Eigenvalues --- 0.02660 0.03922 0.04539 0.05087 0.05757 Eigenvalues --- 0.06013 0.06272 0.06585 0.06644 0.07065 Eigenvalues --- 0.07745 0.08145 0.08257 0.08320 0.08653 Eigenvalues --- 0.09982 0.10108 0.15142 0.15269 0.16269 Eigenvalues --- 0.19380 0.20647 0.32354 0.34448 0.35315 Eigenvalues --- 0.37065 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37250 0.37299 Eigenvalues --- 0.44037 0.557911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58974 -0.57096 -0.20386 -0.19175 0.18954 R5 D20 D36 D35 D3 1 0.18581 -0.11975 0.11886 0.11239 -0.10643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05350 -0.19175 0.00483 -0.16601 2 R2 -0.59299 0.58974 0.00120 0.00476 3 R3 0.00004 -0.00117 -0.00640 0.01083 4 R4 0.00003 -0.00020 -0.00201 0.01238 5 R5 -0.05499 0.18581 0.00068 0.01645 6 R6 0.00005 0.00753 -0.00254 0.02660 7 R7 0.58669 -0.57096 -0.00013 0.03922 8 R8 0.00004 -0.00029 -0.00155 0.04539 9 R9 0.00004 -0.00099 -0.00014 0.05087 10 R10 -0.05418 0.18954 -0.00001 0.05757 11 R11 0.00004 -0.00175 0.00012 0.06013 12 R12 0.00004 -0.00110 0.00007 0.06272 13 R13 0.05391 -0.20386 0.00032 0.06585 14 R14 0.00005 0.00849 -0.00044 0.06644 15 R15 0.00003 -0.00044 -0.00069 0.07065 16 R16 0.00004 -0.00138 -0.00040 0.07745 17 A1 0.11263 -0.10485 0.00062 0.08145 18 A2 -0.04166 0.03477 -0.00078 0.08257 19 A3 -0.01670 0.03453 -0.00002 0.08320 20 A4 0.03684 -0.02302 0.00012 0.08653 21 A5 -0.00590 -0.01682 -0.00005 0.09982 22 A6 -0.02293 0.01205 -0.00038 0.10108 23 A7 0.00194 -0.01580 0.00006 0.15142 24 A8 0.00239 -0.00814 -0.00006 0.15269 25 A9 -0.00469 0.01944 0.00036 0.16269 26 A10 -0.10941 0.08898 -0.00001 0.19380 27 A11 0.04350 -0.02997 0.00020 0.20647 28 A12 0.02028 -0.02263 -0.00070 0.32354 29 A13 -0.03706 -0.00967 -0.00223 0.34448 30 A14 0.00199 0.01478 -0.00027 0.35315 31 A15 0.02393 -0.00429 -0.00098 0.37065 32 A16 -0.10944 0.08794 -0.00009 0.37230 33 A17 0.00201 0.02307 -0.00001 0.37230 34 A18 -0.03706 -0.00661 0.00007 0.37230 35 A19 0.01893 -0.02401 -0.00010 0.37230 36 A20 0.04391 -0.03239 -0.00001 0.37230 37 A21 0.02378 -0.00545 0.00020 0.37231 38 A22 -0.00193 -0.01441 0.00001 0.37231 39 A23 -0.00294 0.01872 0.00026 0.37250 40 A24 0.00449 -0.00593 0.00045 0.37299 41 A25 0.11226 -0.09825 -0.00011 0.44037 42 A26 -0.00528 -0.01133 -0.00614 0.55791 43 A27 0.03631 -0.02164 0.000001000.00000 44 A28 -0.01751 0.02827 0.000001000.00000 45 A29 -0.04039 0.03354 0.000001000.00000 46 A30 -0.02272 0.01155 0.000001000.00000 47 D1 0.05097 -0.02147 0.000001000.00000 48 D2 0.05311 -0.00800 0.000001000.00000 49 D3 0.15519 -0.10643 0.000001000.00000 50 D4 0.15733 -0.09296 0.000001000.00000 51 D5 -0.00502 0.05042 0.000001000.00000 52 D6 -0.00289 0.06389 0.000001000.00000 53 D7 -0.00175 -0.00281 0.000001000.00000 54 D8 -0.00302 -0.01014 0.000001000.00000 55 D9 0.01700 -0.01663 0.000001000.00000 56 D10 -0.01882 0.01248 0.000001000.00000 57 D11 -0.02009 0.00514 0.000001000.00000 58 D12 -0.00007 -0.00135 0.000001000.00000 59 D13 0.00122 0.00711 0.000001000.00000 60 D14 -0.00005 -0.00023 0.000001000.00000 61 D15 0.01997 -0.00672 0.000001000.00000 62 D16 0.05848 -0.06628 0.000001000.00000 63 D17 0.16001 -0.10166 0.000001000.00000 64 D18 0.00205 -0.00307 0.000001000.00000 65 D19 0.05752 -0.08438 0.000001000.00000 66 D20 0.15906 -0.11975 0.000001000.00000 67 D21 0.00110 -0.02117 0.000001000.00000 68 D22 0.00117 -0.00848 0.000001000.00000 69 D23 -0.00135 -0.00743 0.000001000.00000 70 D24 0.01803 -0.00808 0.000001000.00000 71 D25 -0.01722 -0.00656 0.000001000.00000 72 D26 -0.01974 -0.00551 0.000001000.00000 73 D27 -0.00036 -0.00616 0.000001000.00000 74 D28 0.00239 -0.00856 0.000001000.00000 75 D29 -0.00014 -0.00752 0.000001000.00000 76 D30 0.01924 -0.00817 0.000001000.00000 77 D31 -0.05772 0.07478 0.000001000.00000 78 D32 -0.05727 0.08125 0.000001000.00000 79 D33 -0.00138 0.00330 0.000001000.00000 80 D34 -0.00093 0.00978 0.000001000.00000 81 D35 -0.15962 0.11239 0.000001000.00000 82 D36 -0.15917 0.11886 0.000001000.00000 83 D37 -0.05187 0.02537 0.000001000.00000 84 D38 0.00444 -0.03833 0.000001000.00000 85 D39 -0.15580 0.10457 0.000001000.00000 86 D40 -0.05367 0.02336 0.000001000.00000 87 D41 0.00265 -0.04034 0.000001000.00000 88 D42 -0.15760 0.10256 0.000001000.00000 RFO step: Lambda0=1.406206576D-04 Lambda=-3.64640803D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04859224 RMS(Int)= 0.00236101 Iteration 2 RMS(Cart)= 0.00217029 RMS(Int)= 0.00043241 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00043240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61836 -0.00504 0.00000 -0.00931 -0.00924 2.60912 R2 3.96513 0.00400 0.00000 -0.03684 -0.03670 3.92843 R3 2.03181 -0.00030 0.00000 -0.00258 -0.00258 2.02923 R4 2.02972 0.00018 0.00000 0.00262 0.00262 2.03234 R5 2.62372 -0.00059 0.00000 -0.01909 -0.01914 2.60458 R6 2.03521 -0.00080 0.00000 -0.00195 -0.00195 2.03325 R7 3.93236 -0.00032 0.00000 0.04413 0.04399 3.97635 R8 2.03184 -0.00007 0.00000 -0.00190 -0.00190 2.02994 R9 2.03147 -0.00005 0.00000 -0.00047 -0.00047 2.03099 R10 2.62235 -0.00081 0.00000 -0.01995 -0.01996 2.60239 R11 2.03118 0.00008 0.00000 0.00045 0.00045 2.03162 R12 2.03146 -0.00008 0.00000 -0.00141 -0.00141 2.03005 R13 2.61880 -0.00472 0.00000 -0.00755 -0.00756 2.61124 R14 2.03565 -0.00092 0.00000 -0.00219 -0.00219 2.03346 R15 2.02904 0.00030 0.00000 0.00382 0.00382 2.03286 R16 2.03159 -0.00024 0.00000 -0.00192 -0.00192 2.02967 A1 1.82676 -0.00041 0.00000 -0.00592 -0.00602 1.82074 A2 2.07719 0.00016 0.00000 0.00873 0.00871 2.08591 A3 2.07738 -0.00015 0.00000 -0.01323 -0.01319 2.06418 A4 1.76530 0.00032 0.00000 -0.00211 -0.00210 1.76321 A5 1.60841 -0.00072 0.00000 0.00236 0.00237 1.61078 A6 1.98986 0.00044 0.00000 0.00754 0.00754 1.99739 A7 2.12101 0.00013 0.00000 -0.01338 -0.01500 2.10601 A8 2.06070 -0.00027 0.00000 -0.00636 -0.00807 2.05263 A9 2.06209 -0.00024 0.00000 -0.00752 -0.00914 2.05295 A10 1.83518 0.00003 0.00000 -0.02073 -0.02095 1.81424 A11 2.07011 0.00002 0.00000 0.01749 0.01666 2.08676 A12 2.06773 0.00035 0.00000 0.00584 0.00505 2.07278 A13 1.78814 -0.00044 0.00000 -0.02787 -0.02750 1.76064 A14 1.61737 -0.00089 0.00000 -0.02127 -0.02124 1.59612 A15 1.98363 0.00039 0.00000 0.01786 0.01695 2.00057 A16 1.83103 -0.00007 0.00000 -0.02098 -0.02116 1.80987 A17 1.61986 -0.00043 0.00000 -0.01662 -0.01663 1.60323 A18 1.78263 -0.00062 0.00000 -0.02739 -0.02702 1.75561 A19 2.06374 0.00016 0.00000 0.00663 0.00598 2.06972 A20 2.07581 0.00018 0.00000 0.01539 0.01457 2.09038 A21 1.98605 0.00031 0.00000 0.01601 0.01525 2.00130 A22 2.11873 0.00020 0.00000 -0.01006 -0.01120 2.10754 A23 2.05916 -0.00017 0.00000 -0.00695 -0.00777 2.05139 A24 2.05897 -0.00033 0.00000 -0.00565 -0.00662 2.05235 A25 1.82751 -0.00051 0.00000 -0.00630 -0.00649 1.82102 A26 1.60009 -0.00028 0.00000 0.01059 0.01074 1.61083 A27 1.76895 0.00035 0.00000 -0.00259 -0.00261 1.76635 A28 2.07992 -0.00024 0.00000 -0.01231 -0.01232 2.06760 A29 2.07593 0.00011 0.00000 0.00568 0.00575 2.08168 A30 1.99064 0.00038 0.00000 0.00588 0.00587 1.99650 D1 1.08750 0.00018 0.00000 0.03394 0.03411 1.12162 D2 -1.75069 0.00166 0.00000 0.13743 0.13748 -1.61322 D3 3.04120 0.00037 0.00000 0.03156 0.03162 3.07282 D4 0.20301 0.00185 0.00000 0.13505 0.13498 0.33799 D5 -0.67411 0.00135 0.00000 0.03969 0.03976 -0.63436 D6 2.77088 0.00282 0.00000 0.14318 0.14312 2.91400 D7 -0.02943 0.00009 0.00000 0.01606 0.01598 -0.01345 D8 -2.13754 0.00053 0.00000 0.02677 0.02672 -2.11082 D9 2.13940 0.00016 0.00000 0.01857 0.01850 2.15790 D10 -2.19770 -0.00006 0.00000 0.00973 0.00971 -2.18799 D11 1.97738 0.00038 0.00000 0.02045 0.02046 1.99783 D12 -0.02887 0.00001 0.00000 0.01224 0.01223 -0.01663 D13 2.07857 -0.00038 0.00000 0.00171 0.00169 2.08026 D14 -0.02954 0.00005 0.00000 0.01243 0.01244 -0.01711 D15 -2.03578 -0.00031 0.00000 0.00422 0.00421 -2.03158 D16 -1.05943 -0.00056 0.00000 -0.04572 -0.04572 -1.10515 D17 -3.04407 -0.00004 0.00000 -0.00519 -0.00489 -3.04896 D18 0.71444 -0.00148 0.00000 -0.08165 -0.08194 0.63250 D19 1.77853 -0.00205 0.00000 -0.14909 -0.14893 1.62960 D20 -0.20610 -0.00153 0.00000 -0.10856 -0.10810 -0.31420 D21 -2.73078 -0.00296 0.00000 -0.18502 -0.18514 -2.91592 D22 -0.03541 0.00009 0.00000 0.02228 0.02231 -0.01310 D23 2.06289 0.00011 0.00000 0.01925 0.01917 2.08206 D24 -2.21197 0.00022 0.00000 0.02724 0.02707 -2.18490 D25 2.13921 -0.00007 0.00000 0.01923 0.01939 2.15861 D26 -2.04568 -0.00006 0.00000 0.01619 0.01625 -2.02942 D27 -0.03735 0.00005 0.00000 0.02419 0.02415 -0.01320 D28 -2.13796 0.00003 0.00000 0.02779 0.02789 -2.11007 D29 -0.03966 0.00004 0.00000 0.02475 0.02475 -0.01492 D30 1.96866 0.00015 0.00000 0.03275 0.03265 2.00131 D31 1.09800 0.00049 0.00000 0.02145 0.02131 1.11931 D32 -1.71475 0.00157 0.00000 0.10045 0.10023 -1.61451 D33 -0.67481 0.00099 0.00000 0.05147 0.05166 -0.62315 D34 2.79562 0.00207 0.00000 0.13047 0.13058 2.92621 D35 3.07576 -0.00025 0.00000 -0.01993 -0.02026 3.05550 D36 0.26301 0.00083 0.00000 0.05907 0.05866 0.32168 D37 -1.06398 -0.00045 0.00000 -0.04770 -0.04790 -1.11189 D38 0.68903 -0.00119 0.00000 -0.04339 -0.04349 0.64555 D39 -3.02214 -0.00059 0.00000 -0.04292 -0.04296 -3.06510 D40 1.74880 -0.00150 0.00000 -0.12693 -0.12707 1.62172 D41 -2.78137 -0.00223 0.00000 -0.12262 -0.12266 -2.90403 D42 -0.20936 -0.00163 0.00000 -0.12214 -0.12214 -0.33150 Item Value Threshold Converged? Maximum Force 0.005040 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.254257 0.001800 NO RMS Displacement 0.048767 0.001200 NO Predicted change in Energy=-2.186722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.067021 1.081605 -0.575141 2 6 0 -5.909102 0.330880 -0.619123 3 6 0 -4.876718 0.578894 0.259709 4 6 0 -4.260240 2.532633 -0.220388 5 6 0 -5.088456 2.889429 -1.261172 6 6 0 -6.452316 3.004494 -1.071327 7 1 0 -7.833447 0.915343 -1.308652 8 1 0 -5.668508 -0.160749 -1.545452 9 1 0 -4.738444 2.703652 -2.261615 10 1 0 -6.808131 3.405448 -0.138669 11 1 0 -7.083993 3.214548 -1.914212 12 1 0 -7.431740 1.399565 0.385334 13 1 0 -3.951596 0.043025 0.155354 14 1 0 -5.113555 0.871674 1.266330 15 1 0 -4.493827 2.886645 0.767503 16 1 0 -3.214091 2.370332 -0.402749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380688 0.000000 3 C 2.397315 1.378286 0.000000 4 C 3.179521 2.779470 2.104194 0.000000 5 C 2.766511 2.762582 2.774254 1.377126 0.000000 6 C 2.078837 2.765462 3.183975 2.398322 1.381809 7 H 1.073821 2.126065 3.363808 4.070351 3.381456 8 H 2.107317 1.075951 2.105377 3.315618 3.117830 9 H 3.301136 3.114204 3.300119 2.103457 1.076061 10 H 2.378608 3.239144 3.446515 2.694482 2.117444 11 H 2.518500 3.372413 4.067514 3.362682 2.124696 12 H 1.075468 2.114107 2.686526 3.421864 3.228259 13 H 3.364246 2.124736 1.074196 2.536650 3.376539 14 H 2.692790 2.116669 1.074755 2.386894 3.234229 15 H 3.417922 3.233832 2.393778 1.075089 2.114028 16 H 4.066399 3.386630 2.532277 1.074255 2.125934 6 7 8 9 10 6 C 0.000000 7 H 2.515631 0.000000 8 H 3.295135 2.429200 0.000000 9 H 2.108234 3.699356 3.095594 0.000000 10 H 1.075741 2.936112 3.999442 3.046805 0.000000 11 H 1.074055 2.492935 3.678616 2.425553 1.806958 12 H 2.378430 1.807050 3.044914 3.995100 2.164956 13 H 4.065544 4.239461 2.425295 3.679647 4.421779 14 H 3.435963 3.745698 3.046308 3.992900 3.356430 15 H 2.689026 4.398808 4.002031 3.044483 2.538958 16 H 3.366787 4.927078 3.706252 2.426959 3.749443 11 12 13 14 15 11 H 0.000000 12 H 2.950086 0.000000 13 H 4.914629 3.742259 0.000000 14 H 4.414469 2.535509 1.808612 0.000000 15 H 3.742737 3.314935 2.958871 2.166333 0.000000 16 H 4.239500 4.399094 2.504346 2.939348 1.809363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036610 -1.199406 -0.184592 2 6 0 -1.382214 -0.004692 0.415007 3 6 0 -1.054097 1.197819 -0.173193 4 6 0 1.050067 1.199579 -0.184320 5 6 0 1.380351 0.005124 0.416234 6 6 0 1.042188 -1.198697 -0.171861 7 1 0 -1.244730 -2.124178 0.319961 8 1 0 -1.551227 -0.010654 1.477584 9 1 0 1.544286 0.011611 1.479714 10 1 0 1.091830 -1.277619 -1.243554 11 1 0 1.248001 -2.114421 0.350331 12 1 0 -1.073008 -1.259992 -1.257734 13 1 0 -1.254814 2.115175 0.348407 14 1 0 -1.087043 1.275444 -1.244635 15 1 0 1.079207 1.261271 -1.257242 16 1 0 1.249389 2.124994 0.323521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5763895 3.8587300 2.4329474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3891809626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000141 -0.000231 0.008050 Ang= -0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602381489 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005968608 0.002287316 0.000146879 2 6 0.003802508 -0.001597460 0.000050304 3 6 0.000699058 -0.006013882 0.002353757 4 6 0.004303870 0.004772170 0.000328610 5 6 0.003055189 -0.000596011 -0.000697164 6 6 -0.005483372 0.001837362 -0.000181910 7 1 -0.000544620 -0.000524625 0.000080316 8 1 -0.000095614 -0.000613906 -0.000039736 9 1 0.000088568 0.000542980 -0.000332312 10 1 0.000415863 0.000463920 -0.000977215 11 1 -0.000233396 0.000699329 -0.000044279 12 1 -0.000444035 -0.000951818 -0.000472039 13 1 -0.000093975 -0.000284696 0.000419595 14 1 0.000082961 -0.000304798 -0.000308246 15 1 0.000421218 -0.000260740 -0.000395786 16 1 -0.000005614 0.000544858 0.000069223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006013882 RMS 0.001994271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006825275 RMS 0.001369798 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 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13953 -0.00291 0.01237 0.01527 0.01750 Eigenvalues --- 0.02525 0.03935 0.04672 0.05010 0.05825 Eigenvalues --- 0.05935 0.06117 0.06268 0.06437 0.07207 Eigenvalues --- 0.07787 0.07936 0.08190 0.08284 0.08588 Eigenvalues --- 0.09886 0.10361 0.14720 0.14742 0.16064 Eigenvalues --- 0.19234 0.20899 0.31416 0.34007 0.35289 Eigenvalues --- 0.36989 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37254 0.37356 Eigenvalues --- 0.42428 0.535321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.61376 -0.53841 0.20722 0.19956 -0.17597 R10 D36 D39 D35 A10 1 -0.17513 -0.12353 -0.11886 -0.10595 -0.10547 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05501 0.19956 0.00461 -0.13953 2 R2 -0.58455 -0.53841 0.00191 -0.00291 3 R3 -0.00003 0.00145 0.00021 0.01237 4 R4 -0.00005 -0.00060 0.00059 0.01527 5 R5 -0.05410 -0.17597 -0.00035 0.01750 6 R6 -0.00005 -0.00396 -0.00016 0.02525 7 R7 0.59172 0.61376 0.00002 0.03935 8 R8 -0.00004 -0.00061 -0.00063 0.04672 9 R9 -0.00004 -0.00148 0.00015 0.05010 10 R10 -0.05378 -0.17513 0.00049 0.05825 11 R11 -0.00004 -0.00081 -0.00017 0.05935 12 R12 -0.00004 -0.00051 0.00004 0.06117 13 R13 0.05515 0.20722 -0.00001 0.06268 14 R14 -0.00005 -0.00478 -0.00005 0.06437 15 R15 -0.00005 -0.00106 0.00045 0.07207 16 R16 -0.00004 0.00148 -0.00012 0.07787 17 A1 0.10939 0.09407 0.00073 0.07936 18 A2 -0.04087 -0.03746 -0.00006 0.08190 19 A3 -0.01717 -0.02850 -0.00004 0.08284 20 A4 0.03525 0.01323 -0.00006 0.08588 21 A5 -0.00055 0.03820 0.00028 0.09886 22 A6 -0.02241 -0.01386 0.00142 0.10361 23 A7 0.00068 0.01731 -0.00001 0.14720 24 A8 0.00368 0.00724 -0.00010 0.14742 25 A9 -0.00369 -0.02013 -0.00016 0.16064 26 A10 -0.11280 -0.10547 0.00000 0.19234 27 A11 0.03919 0.03147 -0.00222 0.20899 28 A12 0.01536 0.01832 0.00645 0.31416 29 A13 -0.03433 0.00659 0.00200 0.34007 30 A14 0.00395 0.00885 0.00046 0.35289 31 A15 0.02197 -0.00140 -0.00131 0.36989 32 A16 -0.11278 -0.09747 0.00011 0.37228 33 A17 0.00391 -0.00442 0.00006 0.37230 34 A18 -0.03432 0.01325 0.00000 0.37230 35 A19 0.01521 0.02535 -0.00004 0.37230 36 A20 0.03892 0.02531 -0.00002 0.37230 37 A21 0.02201 -0.00348 0.00001 0.37231 38 A22 -0.00065 0.01937 -0.00020 0.37233 39 A23 -0.00297 -0.01574 0.00053 0.37254 40 A24 0.00430 0.00274 -0.00156 0.37356 41 A25 0.10925 0.08562 -0.00580 0.42428 42 A26 -0.00046 0.03939 0.00687 0.53532 43 A27 0.03532 0.01006 0.000001000.00000 44 A28 -0.01784 -0.02999 0.000001000.00000 45 A29 -0.04054 -0.03174 0.000001000.00000 46 A30 -0.02252 -0.01287 0.000001000.00000 47 D1 0.06013 0.04017 0.000001000.00000 48 D2 0.05913 0.03297 0.000001000.00000 49 D3 0.16169 0.10494 0.000001000.00000 50 D4 0.16069 0.09773 0.000001000.00000 51 D5 0.00189 -0.05102 0.000001000.00000 52 D6 0.00089 -0.05823 0.000001000.00000 53 D7 -0.00048 0.02848 0.000001000.00000 54 D8 -0.00289 0.03072 0.000001000.00000 55 D9 0.01550 0.03319 0.000001000.00000 56 D10 -0.01587 0.02541 0.000001000.00000 57 D11 -0.01827 0.02766 0.000001000.00000 58 D12 0.00011 0.03012 0.000001000.00000 59 D13 0.00247 0.02887 0.000001000.00000 60 D14 0.00006 0.03112 0.000001000.00000 61 D15 0.01845 0.03359 0.000001000.00000 62 D16 0.05320 0.02766 0.000001000.00000 63 D17 0.15661 0.07854 0.000001000.00000 64 D18 -0.00431 -0.01861 0.000001000.00000 65 D19 0.05586 0.04103 0.000001000.00000 66 D20 0.15927 0.09192 0.000001000.00000 67 D21 -0.00165 -0.00523 0.000001000.00000 68 D22 0.00073 0.03632 0.000001000.00000 69 D23 -0.00233 0.04408 0.000001000.00000 70 D24 0.01680 0.04119 0.000001000.00000 71 D25 -0.01625 0.03147 0.000001000.00000 72 D26 -0.01931 0.03923 0.000001000.00000 73 D27 -0.00018 0.03634 0.000001000.00000 74 D28 0.00307 0.03281 0.000001000.00000 75 D29 0.00001 0.04057 0.000001000.00000 76 D30 0.01913 0.03768 0.000001000.00000 77 D31 -0.05294 -0.06584 0.000001000.00000 78 D32 -0.05575 -0.08342 0.000001000.00000 79 D33 0.00435 -0.01123 0.000001000.00000 80 D34 0.00154 -0.02881 0.000001000.00000 81 D35 -0.15669 -0.10595 0.000001000.00000 82 D36 -0.15950 -0.12353 0.000001000.00000 83 D37 -0.06070 -0.06165 0.000001000.00000 84 D38 -0.00217 0.02587 0.000001000.00000 85 D39 -0.16181 -0.11886 0.000001000.00000 86 D40 -0.05953 -0.04822 0.000001000.00000 87 D41 -0.00099 0.03930 0.000001000.00000 88 D42 -0.16064 -0.10543 0.000001000.00000 RFO step: Lambda0=1.524324171D-04 Lambda=-3.94910861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08882875 RMS(Int)= 0.00380408 Iteration 2 RMS(Cart)= 0.00438236 RMS(Int)= 0.00116221 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00116220 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00683 0.00000 0.01580 0.01625 2.62537 R2 3.92843 0.00254 0.00000 0.12572 0.12584 4.05427 R3 2.02923 0.00042 0.00000 -0.00144 -0.00144 2.02779 R4 2.03234 -0.00055 0.00000 -0.00308 -0.00308 2.02926 R5 2.60458 0.00233 0.00000 0.00838 0.00812 2.61270 R6 2.03325 0.00029 0.00000 0.00678 0.00678 2.04003 R7 3.97635 0.00615 0.00000 0.19788 0.19766 4.17401 R8 2.02994 0.00002 0.00000 -0.00241 -0.00241 2.02753 R9 2.03099 -0.00039 0.00000 -0.00628 -0.00628 2.02471 R10 2.60239 0.00304 0.00000 0.00740 0.00768 2.61008 R11 2.03162 -0.00054 0.00000 -0.00560 -0.00560 2.02602 R12 2.03005 -0.00010 0.00000 -0.00434 -0.00434 2.02571 R13 2.61124 0.00601 0.00000 0.01370 0.01340 2.62464 R14 2.03346 0.00024 0.00000 0.00753 0.00753 2.04099 R15 2.03286 -0.00081 0.00000 -0.00454 -0.00454 2.02832 R16 2.02967 0.00031 0.00000 -0.00141 -0.00141 2.02826 A1 1.82074 -0.00047 0.00000 -0.01915 -0.02121 1.79953 A2 2.08591 0.00002 0.00000 0.01325 0.01300 2.09890 A3 2.06418 -0.00012 0.00000 -0.00361 -0.00316 2.06102 A4 1.76321 0.00054 0.00000 -0.00914 -0.00737 1.75584 A5 1.61078 0.00067 0.00000 0.00307 0.00283 1.61361 A6 1.99739 -0.00029 0.00000 0.00417 0.00397 2.00136 A7 2.10601 0.00235 0.00000 0.02607 0.02501 2.13102 A8 2.05263 -0.00107 0.00000 -0.00939 -0.00904 2.04359 A9 2.05295 -0.00109 0.00000 -0.00512 -0.00523 2.04772 A10 1.81424 -0.00083 0.00000 -0.01916 -0.02274 1.79150 A11 2.08676 0.00011 0.00000 0.00286 0.00232 2.08909 A12 2.07278 0.00004 0.00000 0.03148 0.02901 2.10179 A13 1.76064 0.00073 0.00000 -0.00826 -0.00664 1.75400 A14 1.59612 0.00019 0.00000 -0.07571 -0.07368 1.52244 A15 2.00057 -0.00019 0.00000 0.01896 0.01666 2.01723 A16 1.80987 -0.00066 0.00000 -0.03720 -0.03995 1.76992 A17 1.60323 0.00003 0.00000 -0.03732 -0.03681 1.56642 A18 1.75561 0.00071 0.00000 -0.04258 -0.04020 1.71541 A19 2.06972 0.00015 0.00000 0.01075 0.00844 2.07817 A20 2.09038 0.00002 0.00000 0.02771 0.02552 2.11591 A21 2.00130 -0.00020 0.00000 0.02186 0.01916 2.02046 A22 2.10754 0.00223 0.00000 0.01557 0.01324 2.12078 A23 2.05139 -0.00093 0.00000 -0.00449 -0.00337 2.04801 A24 2.05235 -0.00111 0.00000 -0.00758 -0.00677 2.04558 A25 1.82102 -0.00035 0.00000 -0.00996 -0.01333 1.80769 A26 1.61083 0.00042 0.00000 -0.00589 -0.00480 1.60602 A27 1.76635 0.00060 0.00000 0.01059 0.01194 1.77828 A28 2.06760 -0.00010 0.00000 0.00580 0.00561 2.07321 A29 2.08168 -0.00003 0.00000 -0.00356 -0.00255 2.07913 A30 1.99650 -0.00023 0.00000 0.00101 0.00075 1.99725 D1 1.12162 0.00009 0.00000 0.08733 0.08557 1.20719 D2 -1.61322 -0.00017 0.00000 0.05749 0.05658 -1.55663 D3 3.07282 0.00043 0.00000 0.06888 0.06757 3.14039 D4 0.33799 0.00018 0.00000 0.03904 0.03858 0.37657 D5 -0.63436 -0.00039 0.00000 0.09637 0.09580 -0.53856 D6 2.91400 -0.00064 0.00000 0.06653 0.06681 2.98080 D7 -0.01345 0.00007 0.00000 -0.12562 -0.12616 -0.13961 D8 -2.11082 0.00011 0.00000 -0.12789 -0.12804 -2.23886 D9 2.15790 0.00016 0.00000 -0.12899 -0.12930 2.02860 D10 -2.18799 0.00000 0.00000 -0.12838 -0.12886 -2.31684 D11 1.99783 0.00004 0.00000 -0.13066 -0.13074 1.86710 D12 -0.01663 0.00009 0.00000 -0.13176 -0.13199 -0.14863 D13 2.08026 0.00006 0.00000 -0.13213 -0.13258 1.94768 D14 -0.01711 0.00010 0.00000 -0.13441 -0.13446 -0.15157 D15 -2.03158 0.00016 0.00000 -0.13551 -0.13572 -2.16729 D16 -1.10515 0.00020 0.00000 0.04943 0.05008 -1.05507 D17 -3.04896 -0.00017 0.00000 0.07188 0.07310 -2.97586 D18 0.63250 -0.00005 0.00000 -0.04141 -0.04241 0.59009 D19 1.62960 0.00046 0.00000 0.07831 0.07830 1.70790 D20 -0.31420 0.00009 0.00000 0.10077 0.10132 -0.21288 D21 -2.91592 0.00021 0.00000 -0.01253 -0.01419 -2.93012 D22 -0.01310 0.00002 0.00000 -0.14503 -0.14435 -0.15745 D23 2.08206 0.00007 0.00000 -0.15165 -0.15111 1.93095 D24 -2.18490 -0.00004 0.00000 -0.14289 -0.14248 -2.32738 D25 2.15861 0.00012 0.00000 -0.15317 -0.15338 2.00523 D26 -2.02942 0.00017 0.00000 -0.15979 -0.16014 -2.18956 D27 -0.01320 0.00006 0.00000 -0.15102 -0.15151 -0.16471 D28 -2.11007 0.00006 0.00000 -0.15174 -0.15188 -2.26195 D29 -0.01492 0.00011 0.00000 -0.15836 -0.15864 -0.17356 D30 2.00131 0.00000 0.00000 -0.14960 -0.15001 1.85130 D31 1.11931 -0.00017 0.00000 0.10435 0.10307 1.22238 D32 -1.61451 -0.00039 0.00000 0.09680 0.09630 -1.51822 D33 -0.62315 0.00013 0.00000 0.16719 0.16745 -0.45570 D34 2.92621 -0.00009 0.00000 0.15964 0.16068 3.08689 D35 3.05550 0.00026 0.00000 0.03826 0.03639 3.09190 D36 0.32168 0.00004 0.00000 0.03071 0.02963 0.35130 D37 -1.11189 0.00014 0.00000 0.01850 0.01917 -1.09272 D38 0.64555 0.00040 0.00000 0.00760 0.00741 0.65296 D39 -3.06510 -0.00035 0.00000 0.01408 0.01491 -3.05019 D40 1.62172 0.00040 0.00000 0.02675 0.02668 1.64841 D41 -2.90403 0.00066 0.00000 0.01585 0.01493 -2.88910 D42 -0.33150 -0.00009 0.00000 0.02232 0.02243 -0.30907 Item Value Threshold Converged? Maximum Force 0.006825 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.266877 0.001800 NO RMS Displacement 0.089302 0.001200 NO Predicted change in Energy=-2.391736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.085630 1.080061 -0.512060 2 6 0 -5.928112 0.319410 -0.620123 3 6 0 -4.848018 0.501343 0.223578 4 6 0 -4.277983 2.599409 -0.166219 5 6 0 -5.069459 2.899298 -1.257698 6 6 0 -6.447370 3.029259 -1.141437 7 1 0 -7.906057 0.914565 -1.183601 8 1 0 -5.739944 -0.157118 -1.570343 9 1 0 -4.676644 2.662193 -2.235438 10 1 0 -6.850619 3.487911 -0.258779 11 1 0 -7.034582 3.178860 -2.027325 12 1 0 -7.367695 1.436026 0.461005 13 1 0 -3.920361 0.004609 0.014129 14 1 0 -4.999541 0.786822 1.245101 15 1 0 -4.618477 2.869093 0.813979 16 1 0 -3.220694 2.455675 -0.269038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389286 0.000000 3 C 2.425487 1.382582 0.000000 4 C 3.211060 2.850850 2.208792 0.000000 5 C 2.816123 2.792778 2.827261 1.381193 0.000000 6 C 2.145429 2.807967 3.288093 2.417036 1.388902 7 H 1.073059 2.141023 3.391534 4.127551 3.462794 8 H 2.112214 1.079540 2.108851 3.421598 3.144675 9 H 3.358033 3.108705 3.278018 2.108208 1.080045 10 H 2.432513 3.319787 3.628039 2.723317 2.125285 11 H 2.589128 3.373565 4.125132 3.376139 2.128894 12 H 1.073838 2.118505 2.697920 3.360534 3.221335 13 H 3.384140 2.128953 1.072922 2.625530 3.364104 14 H 2.743242 2.135364 1.071433 2.407892 3.275889 15 H 3.323532 3.205101 2.451021 1.072125 2.120411 16 H 4.109636 3.466554 2.590419 1.071957 2.142937 6 7 8 9 10 6 C 0.000000 7 H 2.569333 0.000000 8 H 3.292023 2.447472 0.000000 9 H 2.113539 3.819642 3.085688 0.000000 10 H 1.073338 2.931101 4.029893 3.052074 0.000000 11 H 1.073310 2.568728 3.607446 2.422834 1.804746 12 H 2.439920 1.807342 3.051894 4.002005 2.235104 13 H 4.107264 4.260088 2.418179 3.563043 4.560075 14 H 3.580545 3.789822 3.060383 3.966792 3.603336 15 H 2.682192 4.314938 4.012559 3.056981 2.552686 16 H 3.391389 5.016380 3.855736 2.455437 3.773854 11 12 13 14 15 11 H 0.000000 12 H 3.056177 0.000000 13 H 4.893033 3.759357 0.000000 14 H 4.535638 2.577678 1.814326 0.000000 15 H 3.742529 3.120332 3.054897 2.160308 0.000000 16 H 4.261491 4.332466 2.564653 2.870886 1.815940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966430 -1.268664 -0.251446 2 6 0 -1.395944 -0.123691 0.407850 3 6 0 -1.196704 1.141838 -0.112025 4 6 0 1.004193 1.266597 -0.250777 5 6 0 1.385762 0.124148 0.425174 6 6 0 1.170301 -1.140446 -0.107203 7 1 0 -1.135697 -2.236567 0.179794 8 1 0 -1.561673 -0.201967 1.471717 9 1 0 1.498131 0.196070 1.496947 10 1 0 1.288188 -1.283104 -1.164467 11 1 0 1.404062 -2.003795 0.486074 12 1 0 -0.940967 -1.254479 -1.324888 13 1 0 -1.403587 2.003552 0.492797 14 1 0 -1.220641 1.303354 -1.170943 15 1 0 0.933571 1.240026 -1.320244 16 1 0 1.131543 2.238215 0.183772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5061185 3.6932137 2.3556346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8524405321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 -0.000078 0.002239 -0.037061 Ang= -4.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724478. 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) = -231.601730275 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003720471 0.009222377 -0.001779680 2 6 0.009850413 0.001124947 0.003561955 3 6 -0.009653223 -0.002287157 -0.007855824 4 6 -0.006720645 0.003838074 -0.012146539 5 6 0.009681161 -0.006454200 0.007678100 6 6 -0.005178542 -0.009078010 0.003415468 7 1 0.000301422 -0.000444608 -0.000902646 8 1 -0.000611458 -0.000014541 0.002525092 9 1 0.000373747 0.003655132 0.002372664 10 1 -0.000196278 0.000377754 0.000770244 11 1 -0.000356003 0.000314414 -0.000443273 12 1 -0.001347351 -0.000751899 0.000879531 13 1 -0.000288256 -0.001648447 0.001240454 14 1 -0.001227717 -0.001073664 0.000986711 15 1 0.001137776 0.003000974 0.000592614 16 1 0.000514484 0.000218855 -0.000894870 ------------------------------------------------------------------- Cartesian Forces: Max 0.012146539 RMS 0.004441542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013509304 RMS 0.002329588 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 --- -0.13741 0.00474 0.01293 0.01581 0.01763 Eigenvalues --- 0.02513 0.03767 0.04772 0.04908 0.05687 Eigenvalues --- 0.06039 0.06190 0.06226 0.06359 0.07300 Eigenvalues --- 0.07799 0.07971 0.08205 0.08254 0.08634 Eigenvalues --- 0.09599 0.10243 0.14787 0.14936 0.15724 Eigenvalues --- 0.19108 0.20886 0.31622 0.34206 0.35362 Eigenvalues --- 0.37066 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37255 0.37375 Eigenvalues --- 0.42547 0.537491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.64248 -0.51858 0.20644 0.20148 -0.17362 R5 D36 D39 D3 D20 1 -0.17273 -0.12027 -0.11789 0.11690 0.10993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05557 0.20148 0.01287 -0.13741 2 R2 -0.58009 -0.51858 0.00222 0.00474 3 R3 -0.00008 0.00101 0.00084 0.01293 4 R4 -0.00010 -0.00110 -0.00267 0.01581 5 R5 -0.05459 -0.17273 -0.00131 0.01763 6 R6 -0.00024 -0.00262 0.00138 0.02513 7 R7 0.59640 0.64248 -0.00046 0.03767 8 R8 -0.00007 -0.00106 -0.00019 0.04772 9 R9 -0.00004 -0.00254 0.00060 0.04908 10 R10 -0.05151 -0.17362 0.00372 0.05687 11 R11 -0.00005 -0.00172 -0.00084 0.06039 12 R12 -0.00005 -0.00129 -0.00297 0.06190 13 R13 0.05678 0.20644 -0.00122 0.06226 14 R14 -0.00025 -0.00324 -0.00044 0.06359 15 R15 -0.00008 -0.00172 0.00144 0.07300 16 R16 -0.00008 0.00104 0.00004 0.07799 17 A1 0.10650 0.09387 -0.00087 0.07971 18 A2 -0.04185 -0.03594 0.00176 0.08205 19 A3 -0.01337 -0.02626 -0.00008 0.08254 20 A4 0.03705 0.01139 0.00036 0.08634 21 A5 0.00067 0.03688 -0.00150 0.09599 22 A6 -0.02108 -0.01188 -0.00140 0.10243 23 A7 0.00851 0.02877 0.00017 0.14787 24 A8 0.00043 0.00236 -0.00001 0.14936 25 A9 -0.00719 -0.02510 -0.00026 0.15724 26 A10 -0.11493 -0.10704 0.00000 0.19108 27 A11 0.03240 0.02591 0.00385 0.20886 28 A12 0.00824 0.01952 -0.00345 0.31622 29 A13 -0.03361 0.00401 0.01022 0.34206 30 A14 0.00960 -0.00212 -0.00056 0.35362 31 A15 0.01810 -0.00094 -0.00001 0.37066 32 A16 -0.11488 -0.10299 0.00001 0.37228 33 A17 0.00871 -0.01090 -0.00004 0.37230 34 A18 -0.03270 0.00739 -0.00009 0.37230 35 A19 0.00541 0.02037 0.00030 0.37230 36 A20 0.03246 0.02539 0.00007 0.37230 37 A21 0.01829 -0.00308 -0.00013 0.37231 38 A22 -0.00910 0.01469 -0.00029 0.37233 39 A23 0.00194 -0.01314 -0.00016 0.37255 40 A24 0.00889 0.00484 0.00301 0.37375 41 A25 0.10460 0.08327 0.00186 0.42547 42 A26 0.00334 0.03920 -0.01074 0.53749 43 A27 0.03586 0.01151 0.000001000.00000 44 A28 -0.02014 -0.03046 0.000001000.00000 45 A29 -0.03750 -0.03012 0.000001000.00000 46 A30 -0.02190 -0.01253 0.000001000.00000 47 D1 0.06315 0.05271 0.000001000.00000 48 D2 0.05959 0.04045 0.000001000.00000 49 D3 0.16562 0.11690 0.000001000.00000 50 D4 0.16206 0.10464 0.000001000.00000 51 D5 0.00469 -0.03689 0.000001000.00000 52 D6 0.00113 -0.04915 0.000001000.00000 53 D7 -0.00468 0.00335 0.000001000.00000 54 D8 -0.00366 0.00827 0.000001000.00000 55 D9 0.01309 0.00978 0.000001000.00000 56 D10 -0.01550 0.00156 0.000001000.00000 57 D11 -0.01448 0.00648 0.000001000.00000 58 D12 0.00228 0.00800 0.000001000.00000 59 D13 0.00090 0.00377 0.000001000.00000 60 D14 0.00192 0.00869 0.000001000.00000 61 D15 0.01868 0.01021 0.000001000.00000 62 D16 0.04575 0.03478 0.000001000.00000 63 D17 0.15196 0.09200 0.000001000.00000 64 D18 -0.01021 -0.02733 0.000001000.00000 65 D19 0.05088 0.05271 0.000001000.00000 66 D20 0.15709 0.10993 0.000001000.00000 67 D21 -0.00507 -0.00940 0.000001000.00000 68 D22 0.00884 0.01925 0.000001000.00000 69 D23 0.00377 0.02633 0.000001000.00000 70 D24 0.02151 0.02196 0.000001000.00000 71 D25 -0.01208 0.00906 0.000001000.00000 72 D26 -0.01715 0.01614 0.000001000.00000 73 D27 0.00060 0.01177 0.000001000.00000 74 D28 0.00692 0.00786 0.000001000.00000 75 D29 0.00185 0.01494 0.000001000.00000 76 D30 0.01960 0.01057 0.000001000.00000 77 D31 -0.04579 -0.04916 0.000001000.00000 78 D32 -0.05272 -0.06776 0.000001000.00000 79 D33 0.00929 0.01811 0.000001000.00000 80 D34 0.00236 -0.00049 0.000001000.00000 81 D35 -0.15329 -0.10167 0.000001000.00000 82 D36 -0.16022 -0.12027 0.000001000.00000 83 D37 -0.06896 -0.05997 0.000001000.00000 84 D38 -0.00905 0.02631 0.000001000.00000 85 D39 -0.16852 -0.11789 0.000001000.00000 86 D40 -0.06355 -0.04533 0.000001000.00000 87 D41 -0.00364 0.04096 0.000001000.00000 88 D42 -0.16311 -0.10325 0.000001000.00000 RFO step: Lambda0=1.194844309D-03 Lambda=-2.46960109D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03994567 RMS(Int)= 0.00108551 Iteration 2 RMS(Cart)= 0.00106721 RMS(Int)= 0.00045387 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00045387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 0.00005 0.00000 -0.01701 -0.01686 2.60850 R2 4.05427 -0.00878 0.00000 -0.03179 -0.03177 4.02250 R3 2.02779 0.00040 0.00000 0.00193 0.00193 2.02972 R4 2.02926 0.00090 0.00000 0.00206 0.00206 2.03132 R5 2.61270 -0.01163 0.00000 -0.00194 -0.00202 2.61068 R6 2.04003 -0.00232 0.00000 -0.00610 -0.00610 2.03394 R7 4.17401 0.00435 0.00000 -0.13605 -0.13609 4.03792 R8 2.02753 0.00027 0.00000 0.00201 0.00201 2.02954 R9 2.02471 0.00083 0.00000 0.00416 0.00416 2.02888 R10 2.61008 -0.01351 0.00000 -0.00413 -0.00404 2.60603 R11 2.02602 0.00094 0.00000 0.00369 0.00369 2.02972 R12 2.02571 0.00056 0.00000 0.00318 0.00318 2.02889 R13 2.62464 0.00315 0.00000 -0.01100 -0.01111 2.61353 R14 2.04099 -0.00281 0.00000 -0.00710 -0.00710 2.03389 R15 2.02832 0.00087 0.00000 0.00242 0.00242 2.03073 R16 2.02826 0.00060 0.00000 0.00200 0.00200 2.03026 A1 1.79953 0.00084 0.00000 0.00227 0.00194 1.80147 A2 2.09890 -0.00061 0.00000 -0.00568 -0.00579 2.09311 A3 2.06102 0.00005 0.00000 0.00635 0.00654 2.06757 A4 1.75584 -0.00030 0.00000 -0.00086 -0.00049 1.75536 A5 1.61361 0.00049 0.00000 -0.00029 -0.00044 1.61318 A6 2.00136 0.00005 0.00000 -0.00103 -0.00105 2.00031 A7 2.13102 -0.00007 0.00000 -0.00865 -0.00862 2.12240 A8 2.04359 0.00048 0.00000 0.00406 0.00410 2.04768 A9 2.04772 -0.00021 0.00000 0.00428 0.00416 2.05189 A10 1.79150 -0.00064 0.00000 0.01837 0.01769 1.80918 A11 2.08909 -0.00023 0.00000 -0.00538 -0.00623 2.08286 A12 2.10179 -0.00040 0.00000 -0.01752 -0.01889 2.08290 A13 1.75400 0.00116 0.00000 0.01937 0.01970 1.77370 A14 1.52244 0.00128 0.00000 0.04565 0.04623 1.56867 A15 2.01723 -0.00009 0.00000 -0.01143 -0.01299 2.00423 A16 1.76992 -0.00072 0.00000 0.02640 0.02592 1.79584 A17 1.56642 0.00112 0.00000 0.03116 0.03137 1.59779 A18 1.71541 0.00140 0.00000 0.03283 0.03335 1.74875 A19 2.07817 -0.00049 0.00000 -0.01079 -0.01218 2.06599 A20 2.11591 -0.00012 0.00000 -0.01306 -0.01448 2.10142 A21 2.02046 -0.00007 0.00000 -0.01164 -0.01332 2.00714 A22 2.12078 -0.00018 0.00000 -0.00043 -0.00118 2.11960 A23 2.04801 0.00006 0.00000 0.00331 0.00359 2.05160 A24 2.04558 0.00041 0.00000 0.00440 0.00461 2.05019 A25 1.80769 0.00052 0.00000 0.00243 0.00172 1.80942 A26 1.60602 -0.00001 0.00000 -0.00517 -0.00492 1.60110 A27 1.77828 -0.00022 0.00000 -0.00813 -0.00788 1.77041 A28 2.07321 0.00019 0.00000 0.00450 0.00438 2.07759 A29 2.07913 -0.00037 0.00000 0.00052 0.00080 2.07993 A30 1.99725 0.00003 0.00000 0.00075 0.00064 1.99789 D1 1.20719 0.00034 0.00000 -0.03876 -0.03922 1.16796 D2 -1.55663 -0.00019 0.00000 -0.03890 -0.03918 -1.59581 D3 3.14039 0.00028 0.00000 -0.04089 -0.04117 3.09922 D4 0.37657 -0.00025 0.00000 -0.04103 -0.04113 0.33544 D5 -0.53856 -0.00074 0.00000 -0.04185 -0.04203 -0.58059 D6 2.98080 -0.00127 0.00000 -0.04199 -0.04199 2.93882 D7 -0.13961 0.00018 0.00000 0.05178 0.05149 -0.08812 D8 -2.23886 -0.00011 0.00000 0.04818 0.04808 -2.19078 D9 2.02860 -0.00012 0.00000 0.04984 0.04968 2.07828 D10 -2.31684 0.00064 0.00000 0.05748 0.05730 -2.25955 D11 1.86710 0.00035 0.00000 0.05389 0.05389 1.92098 D12 -0.14863 0.00035 0.00000 0.05555 0.05549 -0.09314 D13 1.94768 0.00052 0.00000 0.05873 0.05854 2.00622 D14 -0.15157 0.00023 0.00000 0.05514 0.05513 -0.09644 D15 -2.16729 0.00023 0.00000 0.05679 0.05673 -2.11056 D16 -1.05507 -0.00059 0.00000 -0.02578 -0.02565 -1.08072 D17 -2.97586 -0.00149 0.00000 -0.05995 -0.05949 -3.03535 D18 0.59009 0.00044 0.00000 0.03498 0.03447 0.62456 D19 1.70790 0.00008 0.00000 -0.02570 -0.02571 1.68219 D20 -0.21288 -0.00082 0.00000 -0.05987 -0.05956 -0.27244 D21 -2.93012 0.00111 0.00000 0.03506 0.03440 -2.89571 D22 -0.15745 0.00052 0.00000 0.06269 0.06295 -0.09450 D23 1.93095 0.00020 0.00000 0.06168 0.06186 1.99281 D24 -2.32738 0.00040 0.00000 0.05705 0.05720 -2.27018 D25 2.00523 0.00049 0.00000 0.07134 0.07126 2.07648 D26 -2.18956 0.00017 0.00000 0.07033 0.07017 -2.11939 D27 -0.16471 0.00037 0.00000 0.06570 0.06551 -0.09920 D28 -2.26195 0.00068 0.00000 0.06870 0.06872 -2.19324 D29 -0.17356 0.00036 0.00000 0.06769 0.06763 -0.10593 D30 1.85130 0.00056 0.00000 0.06306 0.06297 1.91426 D31 1.22238 -0.00100 0.00000 -0.04665 -0.04693 1.17544 D32 -1.51822 -0.00189 0.00000 -0.06795 -0.06808 -1.58629 D33 -0.45570 -0.00177 0.00000 -0.09573 -0.09538 -0.55108 D34 3.08689 -0.00265 0.00000 -0.11702 -0.11652 2.97037 D35 3.09190 0.00018 0.00000 0.00710 0.00645 3.09835 D36 0.35130 -0.00071 0.00000 -0.01420 -0.01470 0.33661 D37 -1.09272 -0.00071 0.00000 0.00156 0.00165 -1.09106 D38 0.65296 -0.00035 0.00000 -0.00160 -0.00168 0.65128 D39 -3.05019 -0.00062 0.00000 0.00972 0.00986 -3.04034 D40 1.64841 0.00009 0.00000 0.02259 0.02256 1.67097 D41 -2.88910 0.00046 0.00000 0.01943 0.01923 -2.86987 D42 -0.30907 0.00019 0.00000 0.03075 0.03077 -0.27830 Item Value Threshold Converged? Maximum Force 0.013509 0.000450 NO RMS Force 0.002330 0.000300 NO Maximum Displacement 0.118802 0.001800 NO RMS Displacement 0.039820 0.001200 NO Predicted change in Energy=-8.022460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.079402 1.074241 -0.535069 2 6 0 -5.920801 0.328515 -0.618336 3 6 0 -4.856853 0.546048 0.235639 4 6 0 -4.270419 2.556053 -0.190727 5 6 0 -5.077355 2.892385 -1.257273 6 6 0 -6.446646 3.022719 -1.113053 7 1 0 -7.874793 0.908796 -1.237660 8 1 0 -5.716406 -0.164028 -1.553256 9 1 0 -4.698008 2.705184 -2.246940 10 1 0 -6.837303 3.453246 -0.209263 11 1 0 -7.051151 3.193198 -1.984706 12 1 0 -7.400453 1.415703 0.432299 13 1 0 -3.937455 0.014085 0.076996 14 1 0 -5.048615 0.820796 1.255655 15 1 0 -4.561037 2.879959 0.791248 16 1 0 -3.214490 2.420516 -0.329825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380361 0.000000 3 C 2.410955 1.381514 0.000000 4 C 3.194483 2.805092 2.136777 0.000000 5 C 2.799181 2.773639 2.789750 1.379052 0.000000 6 C 2.128617 2.789265 3.237332 2.409238 1.383020 7 H 1.074083 2.130346 3.377893 4.098907 3.429382 8 H 2.104227 1.076314 2.107887 3.368413 3.136503 9 H 3.355818 3.129877 3.293980 2.105490 1.076286 10 H 2.413384 3.281960 3.545690 2.719226 2.123748 11 H 2.567533 3.369135 4.092955 3.369983 2.124974 12 H 1.074929 2.115463 2.695343 3.389052 3.229864 13 H 3.372000 2.125092 1.073986 2.577624 3.371092 14 H 2.719379 2.124827 1.073635 2.389294 3.256856 15 H 3.370741 3.216482 2.417302 1.074081 2.112623 16 H 4.097819 3.432758 2.555530 1.073641 2.133796 6 7 8 9 10 6 C 0.000000 7 H 2.554173 0.000000 8 H 3.298847 2.430882 0.000000 9 H 2.108143 3.786504 3.122612 0.000000 10 H 1.074617 2.933975 4.018382 3.047673 0.000000 11 H 1.074369 2.540660 3.638496 2.417479 1.807085 12 H 2.424945 1.808513 3.045323 4.017996 2.209145 13 H 4.094404 4.246347 2.419528 3.636088 4.507648 14 H 3.523313 3.769833 3.050542 3.992745 3.503595 15 H 2.683704 4.356941 4.012161 3.046293 2.551680 16 H 3.379783 4.982759 3.799504 2.440736 3.769064 11 12 13 14 15 11 H 0.000000 12 H 3.020499 0.000000 13 H 4.904333 3.752750 0.000000 14 H 4.487580 2.561829 1.809613 0.000000 15 H 3.742287 3.214836 3.018650 2.166462 0.000000 16 H 4.249192 4.371815 2.545406 2.904628 1.811375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010128 -1.235091 -0.221323 2 6 0 -1.386873 -0.067594 0.411457 3 6 0 -1.118344 1.171933 -0.136308 4 6 0 1.015850 1.234754 -0.220487 5 6 0 1.383426 0.068373 0.416874 6 6 0 1.115796 -1.170915 -0.135652 7 1 0 -1.197750 -2.183169 0.247293 8 1 0 -1.564574 -0.115578 1.471915 9 1 0 1.549668 0.112792 1.479315 10 1 0 1.195053 -1.295562 -1.200069 11 1 0 1.332885 -2.055936 0.433452 12 1 0 -1.011702 -1.258838 -1.295988 13 1 0 -1.338700 2.056862 0.430956 14 1 0 -1.161754 1.296857 -1.201766 15 1 0 1.002153 1.247067 -1.294409 16 1 0 1.196354 2.186743 0.241942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422656 3.7785891 2.3928008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1576790905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.000238 -0.001933 0.017911 Ang= 2.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602463253 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001939573 0.002142403 0.000017392 2 6 0.002593683 -0.001248496 0.000798016 3 6 -0.001129630 -0.001319158 -0.000494493 4 6 -0.000036253 0.001567434 -0.001376584 5 6 0.001735396 0.000157430 0.000261669 6 6 -0.002250225 -0.000803953 0.000081625 7 1 0.000305879 -0.000093094 -0.000139923 8 1 0.000243813 -0.000208849 0.000104563 9 1 0.000278764 0.000208961 0.000028601 10 1 0.000217259 -0.000756059 0.000194077 11 1 -0.000031269 0.000543111 0.000252291 12 1 -0.000287457 0.000089574 -0.000301486 13 1 -0.000010448 -0.000204365 0.000605852 14 1 -0.000577460 -0.000854940 0.000191912 15 1 0.000989621 0.000680900 0.000252130 16 1 -0.000102100 0.000099101 -0.000475644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593683 RMS 0.000895928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002674811 RMS 0.000530872 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 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12937 0.00334 0.01275 0.01535 0.01755 Eigenvalues --- 0.02482 0.03846 0.04774 0.04977 0.05702 Eigenvalues --- 0.05996 0.06188 0.06259 0.06341 0.07223 Eigenvalues --- 0.07776 0.07969 0.08151 0.08255 0.08599 Eigenvalues --- 0.09813 0.10268 0.14894 0.14920 0.15879 Eigenvalues --- 0.19184 0.20976 0.31589 0.34126 0.35321 Eigenvalues --- 0.37040 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37254 0.37387 Eigenvalues --- 0.42496 0.539631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.62814 -0.53404 0.20409 0.19610 -0.17395 R5 D36 D39 D3 A10 1 -0.17263 -0.12557 -0.11652 0.11565 -0.10578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05421 0.19610 0.00343 -0.12937 2 R2 -0.58757 -0.53404 0.00119 0.00334 3 R3 -0.00001 0.00165 -0.00007 0.01275 4 R4 -0.00001 -0.00044 -0.00041 0.01535 5 R5 -0.05531 -0.17263 -0.00002 0.01755 6 R6 -0.00002 -0.00379 0.00010 0.02482 7 R7 0.58943 0.62814 -0.00002 0.03846 8 R8 -0.00001 -0.00081 0.00065 0.04774 9 R9 -0.00001 -0.00234 0.00005 0.04977 10 R10 -0.05344 -0.17395 0.00120 0.05702 11 R11 -0.00001 -0.00185 0.00035 0.05996 12 R12 -0.00001 -0.00080 0.00034 0.06188 13 R13 0.05525 0.20409 -0.00016 0.06259 14 R14 -0.00002 -0.00458 -0.00052 0.06341 15 R15 -0.00001 -0.00088 -0.00034 0.07223 16 R16 -0.00001 0.00161 -0.00044 0.07776 17 A1 0.11081 0.09505 0.00036 0.07969 18 A2 -0.04023 -0.03778 0.00052 0.08151 19 A3 -0.01428 -0.02804 -0.00015 0.08255 20 A4 0.03584 0.01469 -0.00010 0.08599 21 A5 -0.00308 0.04136 0.00010 0.09813 22 A6 -0.02178 -0.01296 -0.00008 0.10268 23 A7 0.00514 0.02445 0.00003 0.14894 24 A8 0.00123 0.00296 -0.00028 0.14920 25 A9 -0.00617 -0.02206 -0.00049 0.15879 26 A10 -0.11121 -0.10578 -0.00006 0.19184 27 A11 0.03807 0.02988 -0.00092 0.20976 28 A12 0.01439 0.02098 0.00139 0.31589 29 A13 -0.03479 0.00916 0.00162 0.34126 30 A14 0.00334 -0.00146 0.00029 0.35321 31 A15 0.02075 -0.00037 0.00088 0.37040 32 A16 -0.11146 -0.10169 0.00004 0.37228 33 A17 0.00333 -0.00824 -0.00004 0.37230 34 A18 -0.03470 0.01201 -0.00008 0.37230 35 A19 0.01245 0.02261 0.00005 0.37230 36 A20 0.03846 0.02855 -0.00006 0.37230 37 A21 0.02091 -0.00212 0.00007 0.37231 38 A22 -0.00527 0.01889 0.00017 0.37234 39 A23 -0.00080 -0.01466 -0.00019 0.37254 40 A24 0.00620 0.00394 -0.00040 0.37387 41 A25 0.10990 0.08614 -0.00104 0.42496 42 A26 -0.00178 0.04301 0.00064 0.53963 43 A27 0.03527 0.01224 0.000001000.00000 44 A28 -0.01776 -0.03039 0.000001000.00000 45 A29 -0.03809 -0.03203 0.000001000.00000 46 A30 -0.02203 -0.01304 0.000001000.00000 47 D1 0.05577 0.04814 0.000001000.00000 48 D2 0.05656 0.03727 0.000001000.00000 49 D3 0.15954 0.11565 0.000001000.00000 50 D4 0.16034 0.10478 0.000001000.00000 51 D5 -0.00149 -0.04785 0.000001000.00000 52 D6 -0.00070 -0.05872 0.000001000.00000 53 D7 -0.00398 0.00919 0.000001000.00000 54 D8 -0.00449 0.01267 0.000001000.00000 55 D9 0.01402 0.01425 0.000001000.00000 56 D10 -0.01750 0.00780 0.000001000.00000 57 D11 -0.01802 0.01128 0.000001000.00000 58 D12 0.00049 0.01285 0.000001000.00000 59 D13 0.00066 0.00970 0.000001000.00000 60 D14 0.00015 0.01317 0.000001000.00000 61 D15 0.01865 0.01475 0.000001000.00000 62 D16 0.05588 0.03531 0.000001000.00000 63 D17 0.15898 0.08378 0.000001000.00000 64 D18 -0.00226 -0.02317 0.000001000.00000 65 D19 0.05662 0.05140 0.000001000.00000 66 D20 0.15972 0.09986 0.000001000.00000 67 D21 -0.00152 -0.00708 0.000001000.00000 68 D22 0.00434 0.02364 0.000001000.00000 69 D23 0.00025 0.02845 0.000001000.00000 70 D24 0.01829 0.02593 0.000001000.00000 71 D25 -0.01477 0.01683 0.000001000.00000 72 D26 -0.01886 0.02164 0.000001000.00000 73 D27 -0.00082 0.01912 0.000001000.00000 74 D28 0.00395 0.01699 0.000001000.00000 75 D29 -0.00014 0.02180 0.000001000.00000 76 D30 0.01790 0.01927 0.000001000.00000 77 D31 -0.05416 -0.05695 0.000001000.00000 78 D32 -0.05593 -0.08156 0.000001000.00000 79 D33 0.00291 0.00486 0.000001000.00000 80 D34 0.00114 -0.01975 0.000001000.00000 81 D35 -0.15882 -0.10097 0.000001000.00000 82 D36 -0.16058 -0.12557 0.000001000.00000 83 D37 -0.05854 -0.05672 0.000001000.00000 84 D38 -0.00020 0.03638 0.000001000.00000 85 D39 -0.16062 -0.11652 0.000001000.00000 86 D40 -0.05822 -0.03600 0.000001000.00000 87 D41 0.00012 0.05710 0.000001000.00000 88 D42 -0.16031 -0.09580 0.000001000.00000 RFO step: Lambda0=9.081454035D-05 Lambda=-4.61183030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03797930 RMS(Int)= 0.00070257 Iteration 2 RMS(Cart)= 0.00080432 RMS(Int)= 0.00021159 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00021159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60850 0.00248 0.00000 0.00608 0.00615 2.61465 R2 4.02250 -0.00069 0.00000 -0.01965 -0.01963 4.00288 R3 2.02972 -0.00012 0.00000 -0.00014 -0.00014 2.02958 R4 2.03132 -0.00016 0.00000 -0.00077 -0.00077 2.03055 R5 2.61068 -0.00092 0.00000 0.00916 0.00910 2.61978 R6 2.03394 0.00005 0.00000 0.00243 0.00243 2.03637 R7 4.03792 0.00267 0.00000 -0.06833 -0.06836 3.96956 R8 2.02954 0.00000 0.00000 0.00063 0.00063 2.03017 R9 2.02888 0.00007 0.00000 0.00179 0.00179 2.03066 R10 2.60603 -0.00063 0.00000 0.01375 0.01380 2.61983 R11 2.02972 0.00017 0.00000 0.00166 0.00166 2.03138 R12 2.02889 -0.00005 0.00000 0.00079 0.00079 2.02968 R13 2.61353 0.00193 0.00000 0.00006 0.00001 2.61354 R14 2.03389 0.00004 0.00000 0.00302 0.00302 2.03691 R15 2.03073 -0.00022 0.00000 -0.00062 -0.00062 2.03012 R16 2.03026 -0.00010 0.00000 -0.00038 -0.00038 2.02989 A1 1.80147 0.00016 0.00000 0.00783 0.00742 1.80889 A2 2.09311 0.00002 0.00000 -0.00030 -0.00031 2.09280 A3 2.06757 -0.00001 0.00000 0.00396 0.00409 2.07166 A4 1.75536 -0.00009 0.00000 -0.00320 -0.00292 1.75244 A5 1.61318 -0.00008 0.00000 -0.00887 -0.00888 1.60430 A6 2.00031 -0.00001 0.00000 -0.00184 -0.00190 1.99842 A7 2.12240 0.00028 0.00000 -0.00955 -0.00973 2.11267 A8 2.04768 0.00010 0.00000 0.00658 0.00665 2.05434 A9 2.05189 -0.00038 0.00000 0.00029 0.00031 2.05220 A10 1.80918 -0.00034 0.00000 0.01001 0.00939 1.81857 A11 2.08286 -0.00006 0.00000 -0.00062 -0.00068 2.08218 A12 2.08290 -0.00011 0.00000 -0.01236 -0.01296 2.06994 A13 1.77370 0.00034 0.00000 -0.00444 -0.00412 1.76957 A14 1.56867 0.00068 0.00000 0.04046 0.04076 1.60943 A15 2.00423 -0.00014 0.00000 -0.00992 -0.01028 1.99395 A16 1.79584 0.00000 0.00000 0.01942 0.01891 1.81475 A17 1.59779 0.00020 0.00000 0.01720 0.01717 1.61496 A18 1.74875 0.00037 0.00000 0.01159 0.01202 1.76078 A19 2.06599 0.00002 0.00000 0.00064 0.00019 2.06617 A20 2.10142 -0.00014 0.00000 -0.01267 -0.01298 2.08845 A21 2.00714 -0.00016 0.00000 -0.01147 -0.01187 1.99526 A22 2.11960 0.00015 0.00000 -0.00789 -0.00835 2.11124 A23 2.05160 -0.00012 0.00000 0.00062 0.00080 2.05240 A24 2.05019 -0.00003 0.00000 0.00196 0.00207 2.05225 A25 1.80942 0.00027 0.00000 0.00361 0.00303 1.81244 A26 1.60110 -0.00053 0.00000 -0.00754 -0.00734 1.59376 A27 1.77041 0.00021 0.00000 -0.00658 -0.00636 1.76405 A28 2.07759 0.00017 0.00000 0.00007 0.00003 2.07762 A29 2.07993 -0.00022 0.00000 0.00476 0.00494 2.08488 A30 1.99789 0.00006 0.00000 0.00027 0.00017 1.99807 D1 1.16796 -0.00002 0.00000 -0.03778 -0.03807 1.12989 D2 -1.59581 0.00007 0.00000 -0.03006 -0.03019 -1.62600 D3 3.09922 -0.00002 0.00000 -0.03640 -0.03662 3.06259 D4 0.33544 0.00007 0.00000 -0.02868 -0.02874 0.30670 D5 -0.58059 -0.00001 0.00000 -0.03323 -0.03333 -0.61392 D6 2.93882 0.00007 0.00000 -0.02551 -0.02545 2.91337 D7 -0.08812 0.00031 0.00000 0.05648 0.05635 -0.03178 D8 -2.19078 0.00024 0.00000 0.05802 0.05799 -2.13279 D9 2.07828 0.00027 0.00000 0.06040 0.06031 2.13859 D10 -2.25955 0.00027 0.00000 0.05509 0.05502 -2.20452 D11 1.92098 0.00020 0.00000 0.05664 0.05666 1.97765 D12 -0.09314 0.00023 0.00000 0.05901 0.05898 -0.03416 D13 2.00622 0.00031 0.00000 0.05943 0.05933 2.06555 D14 -0.09644 0.00024 0.00000 0.06098 0.06097 -0.03547 D15 -2.11056 0.00027 0.00000 0.06335 0.06329 -2.04728 D16 -1.08072 0.00001 0.00000 -0.02063 -0.02044 -1.10117 D17 -3.03535 -0.00014 0.00000 -0.02183 -0.02159 -3.05694 D18 0.62456 0.00058 0.00000 0.02961 0.02940 0.65397 D19 1.68219 0.00003 0.00000 -0.02707 -0.02700 1.65518 D20 -0.27244 -0.00012 0.00000 -0.02827 -0.02815 -0.30059 D21 -2.89571 0.00059 0.00000 0.02316 0.02284 -2.87287 D22 -0.09450 0.00034 0.00000 0.05979 0.05992 -0.03458 D23 1.99281 0.00041 0.00000 0.06837 0.06856 2.06137 D24 -2.27018 0.00033 0.00000 0.06165 0.06176 -2.20842 D25 2.07648 0.00027 0.00000 0.06132 0.06126 2.13774 D26 -2.11939 0.00035 0.00000 0.06991 0.06991 -2.04949 D27 -0.09920 0.00027 0.00000 0.06319 0.06311 -0.03609 D28 -2.19324 0.00031 0.00000 0.05990 0.05975 -2.13349 D29 -0.10593 0.00039 0.00000 0.06848 0.06839 -0.03753 D30 1.91426 0.00031 0.00000 0.06176 0.06160 1.97586 D31 1.17544 -0.00045 0.00000 -0.03943 -0.03963 1.13581 D32 -1.58629 -0.00044 0.00000 -0.02431 -0.02439 -1.61068 D33 -0.55108 -0.00070 0.00000 -0.07123 -0.07120 -0.62228 D34 2.97037 -0.00068 0.00000 -0.05611 -0.05596 2.91441 D35 3.09835 -0.00005 0.00000 -0.01702 -0.01737 3.08098 D36 0.33661 -0.00004 0.00000 -0.00190 -0.00212 0.33448 D37 -1.09106 0.00007 0.00000 -0.00997 -0.00989 -1.10095 D38 0.65128 -0.00034 0.00000 -0.01676 -0.01681 0.63447 D39 -3.04034 -0.00028 0.00000 -0.00662 -0.00648 -3.04682 D40 1.67097 0.00004 0.00000 -0.02536 -0.02540 1.64557 D41 -2.86987 -0.00037 0.00000 -0.03215 -0.03232 -2.90219 D42 -0.27830 -0.00031 0.00000 -0.02200 -0.02199 -0.30030 Item Value Threshold Converged? Maximum Force 0.002675 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.114428 0.001800 NO RMS Displacement 0.037849 0.001200 NO Predicted change in Energy=-2.092042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.078627 1.069860 -0.562166 2 6 0 -5.912935 0.326543 -0.617236 3 6 0 -4.864560 0.575121 0.255131 4 6 0 -4.260283 2.532399 -0.210095 5 6 0 -5.084850 2.895939 -1.263618 6 6 0 -6.450604 3.023576 -1.087033 7 1 0 -7.849919 0.911228 -1.292532 8 1 0 -5.684149 -0.178775 -1.541105 9 1 0 -4.725508 2.716351 -2.263845 10 1 0 -6.821816 3.418800 -0.159617 11 1 0 -7.077033 3.220212 -1.937187 12 1 0 -7.433752 1.402384 0.395909 13 1 0 -3.943343 0.035058 0.137450 14 1 0 -5.092745 0.842401 1.270619 15 1 0 -4.500484 2.891460 0.774239 16 1 0 -3.210580 2.384858 -0.383184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383616 0.000000 3 C 2.411397 1.386328 0.000000 4 C 3.194689 2.786184 2.100601 0.000000 5 C 2.793161 2.775848 2.782324 1.386356 0.000000 6 C 2.118232 2.789943 3.211210 2.409933 1.383024 7 H 1.074007 2.133024 3.379438 4.084771 3.403752 8 H 2.112340 1.077601 2.113421 3.339079 3.144841 9 H 3.338235 3.135679 3.308994 2.113803 1.077884 10 H 2.396980 3.255385 3.476979 2.711034 2.123500 11 H 2.552391 3.386844 4.086294 3.374909 2.127825 12 H 1.074520 2.120561 2.702763 3.422730 3.240691 13 H 3.374950 2.129274 1.074317 2.541250 3.383884 14 H 2.711930 2.121984 1.074581 2.396163 3.261815 15 H 3.427977 3.241916 2.401552 1.074958 2.119992 16 H 4.089382 3.405020 2.533425 1.074060 2.132899 6 7 8 9 10 6 C 0.000000 7 H 2.542111 0.000000 8 H 3.323956 2.437305 0.000000 9 H 2.110741 3.736825 3.134182 0.000000 10 H 1.074291 2.937416 4.018126 3.052166 0.000000 11 H 1.074170 2.518797 3.694606 2.426984 1.806745 12 H 2.407065 1.807004 3.051753 4.016888 2.179222 13 H 4.088637 4.251336 2.427690 3.683386 4.452367 14 H 3.487094 3.765168 3.049320 4.017336 3.416591 15 H 2.699029 4.405858 4.023459 3.051435 2.557100 16 H 3.376554 4.951966 3.745869 2.437577 3.762984 11 12 13 14 15 11 H 0.000000 12 H 2.979108 0.000000 13 H 4.926392 3.757570 0.000000 14 H 4.458856 2.561057 1.804716 0.000000 15 H 3.754799 3.311275 2.979084 2.189933 0.000000 16 H 4.249965 4.405386 2.515862 2.942241 1.805583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029843 -1.224598 -0.194464 2 6 0 -1.387555 -0.035174 0.415213 3 6 0 -1.078135 1.186114 -0.163250 4 6 0 1.021893 1.224161 -0.194259 5 6 0 1.387418 0.034488 0.416521 6 6 0 1.087788 -1.184677 -0.163664 7 1 0 -1.213559 -2.158164 0.303725 8 1 0 -1.572045 -0.052004 1.476770 9 1 0 1.560411 0.051962 1.480288 10 1 0 1.129770 -1.277612 -1.233104 11 1 0 1.303456 -2.091187 0.370721 12 1 0 -1.049181 -1.280679 -1.267345 13 1 0 -1.298862 2.091788 0.370783 14 1 0 -1.137107 1.278627 -1.232215 15 1 0 1.052543 1.278091 -1.267426 16 1 0 1.215185 2.157293 0.301229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370801 3.8107986 2.4033118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3453197861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000185 -0.000713 0.008933 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602614945 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483585 -0.005681960 0.000021596 2 6 -0.003148200 0.001770580 0.000370427 3 6 0.000364250 -0.000352615 -0.000017955 4 6 0.000243659 -0.000022012 -0.000573898 5 6 -0.002389163 -0.000370925 0.001257567 6 6 0.003173945 0.003415746 -0.002092016 7 1 0.000147480 -0.000846384 -0.000007703 8 1 -0.000222497 0.001104408 0.000574840 9 1 -0.000333789 0.000261397 0.001195201 10 1 0.000512947 -0.000200234 0.000150953 11 1 0.000068026 0.000308711 -0.000029185 12 1 0.000385508 0.000298356 -0.000109788 13 1 -0.000202963 -0.000477496 0.000061827 14 1 -0.000195907 0.000442222 -0.000109802 15 1 0.000004050 0.000053981 -0.000222091 16 1 0.000109071 0.000296226 -0.000469971 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681960 RMS 0.001349192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004116914 RMS 0.000759795 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 9 10 11 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11561 0.00496 0.01263 0.01538 0.01760 Eigenvalues --- 0.02468 0.03919 0.03954 0.04998 0.05320 Eigenvalues --- 0.05954 0.06110 0.06270 0.06368 0.07076 Eigenvalues --- 0.07736 0.07956 0.08091 0.08271 0.08583 Eigenvalues --- 0.09913 0.10340 0.14800 0.14853 0.15997 Eigenvalues --- 0.19225 0.20914 0.30288 0.34072 0.35316 Eigenvalues --- 0.37034 0.37226 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37232 0.37255 0.37391 Eigenvalues --- 0.41554 0.541971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.62597 -0.54530 0.20581 0.20143 -0.16679 R10 D3 D36 D39 D4 1 -0.16491 0.11514 -0.11035 -0.10758 0.10664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05382 0.20143 -0.00327 -0.11561 2 R2 -0.59112 -0.54530 -0.00026 0.00496 3 R3 0.00003 0.00259 0.00010 0.01263 4 R4 0.00003 0.00180 -0.00006 0.01538 5 R5 -0.05508 -0.16679 -0.00015 0.01760 6 R6 0.00005 0.00133 -0.00090 0.02468 7 R7 0.58606 0.62597 0.00011 0.03919 8 R8 0.00003 -0.00175 -0.00022 0.03954 9 R9 0.00003 -0.00436 -0.00013 0.04998 10 R10 -0.05458 -0.16491 0.00069 0.05320 11 R11 0.00003 -0.00295 0.00025 0.05954 12 R12 0.00003 -0.00202 0.00002 0.06110 13 R13 0.05429 0.20581 -0.00020 0.06270 14 R14 0.00005 0.00157 0.00008 0.06368 15 R15 0.00003 0.00175 0.00023 0.07076 16 R16 0.00003 0.00220 0.00023 0.07736 17 A1 0.11210 0.09371 -0.00031 0.07956 18 A2 -0.03895 -0.03209 0.00013 0.08091 19 A3 -0.01482 -0.02835 0.00011 0.08271 20 A4 0.03479 0.00380 0.00015 0.08583 21 A5 -0.00410 0.04648 0.00018 0.09913 22 A6 -0.02179 -0.01430 -0.00025 0.10340 23 A7 0.00188 0.01221 -0.00018 0.14800 24 A8 0.00248 0.00651 0.00025 0.14853 25 A9 -0.00480 -0.01464 0.00046 0.15997 26 A10 -0.10929 -0.10407 0.00017 0.19225 27 A11 0.04028 0.03629 0.00044 0.20914 28 A12 0.01790 0.02747 0.00193 0.30288 29 A13 -0.03553 0.00431 -0.00202 0.34072 30 A14 0.00110 -0.01918 -0.00033 0.35316 31 A15 0.02253 0.00239 -0.00150 0.37034 32 A16 -0.10958 -0.10527 0.00024 0.37226 33 A17 0.00145 -0.01732 -0.00006 0.37229 34 A18 -0.03557 0.00029 -0.00002 0.37230 35 A19 0.01673 0.02791 -0.00003 0.37230 36 A20 0.04055 0.03801 -0.00019 0.37231 37 A21 0.02235 0.00111 0.00001 0.37231 38 A22 -0.00187 0.01148 0.00019 0.37232 39 A23 -0.00302 -0.01039 0.00030 0.37255 40 A24 0.00440 0.00358 0.00041 0.37391 41 A25 0.11179 0.08802 -0.00286 0.41554 42 A26 -0.00382 0.04603 -0.00435 0.54197 43 A27 0.03485 0.00452 0.000001000.00000 44 A28 -0.01561 -0.02754 0.000001000.00000 45 A29 -0.03879 -0.03118 0.000001000.00000 46 A30 -0.02182 -0.01385 0.000001000.00000 47 D1 0.05318 0.05946 0.000001000.00000 48 D2 0.05549 0.05095 0.000001000.00000 49 D3 0.15728 0.11514 0.000001000.00000 50 D4 0.15959 0.10664 0.000001000.00000 51 D5 -0.00392 -0.04221 0.000001000.00000 52 D6 -0.00161 -0.05072 0.000001000.00000 53 D7 -0.00177 -0.00575 0.000001000.00000 54 D8 -0.00346 -0.00583 0.000001000.00000 55 D9 0.01569 -0.00262 0.000001000.00000 56 D10 -0.01722 -0.00856 0.000001000.00000 57 D11 -0.01891 -0.00864 0.000001000.00000 58 D12 0.00023 -0.00542 0.000001000.00000 59 D13 0.00168 -0.00457 0.000001000.00000 60 D14 -0.00001 -0.00465 0.000001000.00000 61 D15 0.01913 -0.00144 0.000001000.00000 62 D16 0.05941 0.04345 0.000001000.00000 63 D17 0.16110 0.09359 0.000001000.00000 64 D18 0.00139 -0.03222 0.000001000.00000 65 D19 0.05865 0.05643 0.000001000.00000 66 D20 0.16034 0.10657 0.000001000.00000 67 D21 0.00063 -0.01924 0.000001000.00000 68 D22 0.00136 0.00008 0.000001000.00000 69 D23 -0.00205 0.00337 0.000001000.00000 70 D24 0.01629 0.00050 0.000001000.00000 71 D25 -0.01532 -0.00111 0.000001000.00000 72 D26 -0.01872 0.00218 0.000001000.00000 73 D27 -0.00038 -0.00069 0.000001000.00000 74 D28 0.00325 -0.00268 0.000001000.00000 75 D29 -0.00016 0.00061 0.000001000.00000 76 D30 0.01818 -0.00226 0.000001000.00000 77 D31 -0.05850 -0.04094 0.000001000.00000 78 D32 -0.05813 -0.05467 0.000001000.00000 79 D33 -0.00075 0.03262 0.000001000.00000 80 D34 -0.00038 0.01888 0.000001000.00000 81 D35 -0.16086 -0.09661 0.000001000.00000 82 D36 -0.16049 -0.11035 0.000001000.00000 83 D37 -0.05404 -0.05518 0.000001000.00000 84 D38 0.00356 0.04350 0.000001000.00000 85 D39 -0.15731 -0.10758 0.000001000.00000 86 D40 -0.05602 -0.04449 0.000001000.00000 87 D41 0.00157 0.05418 0.000001000.00000 88 D42 -0.15929 -0.09689 0.000001000.00000 RFO step: Lambda0=9.243987458D-05 Lambda=-1.53814540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673082 RMS(Int)= 0.00004026 Iteration 2 RMS(Cart)= 0.00004349 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61465 -0.00412 0.00000 -0.00362 -0.00362 2.61103 R2 4.00288 0.00376 0.00000 0.00366 0.00366 4.00654 R3 2.02958 0.00002 0.00000 -0.00003 -0.00003 2.02955 R4 2.03055 -0.00013 0.00000 -0.00022 -0.00022 2.03033 R5 2.61978 0.00003 0.00000 -0.00544 -0.00544 2.61434 R6 2.03637 -0.00106 0.00000 -0.00172 -0.00172 2.03465 R7 3.96956 0.00030 0.00000 0.03246 0.03246 4.00202 R8 2.03017 0.00006 0.00000 -0.00005 -0.00005 2.03012 R9 2.03066 0.00005 0.00000 -0.00026 -0.00026 2.03041 R10 2.61983 -0.00086 0.00000 -0.00808 -0.00807 2.61176 R11 2.03138 -0.00019 0.00000 -0.00064 -0.00064 2.03074 R12 2.02968 0.00014 0.00000 0.00006 0.00006 2.02974 R13 2.61354 -0.00277 0.00000 0.00036 0.00036 2.61390 R14 2.03691 -0.00126 0.00000 -0.00202 -0.00202 2.03488 R15 2.03012 -0.00012 0.00000 -0.00024 -0.00024 2.02987 R16 2.02989 0.00004 0.00000 0.00006 0.00006 2.02995 A1 1.80889 -0.00031 0.00000 -0.00319 -0.00318 1.80571 A2 2.09280 -0.00030 0.00000 0.00059 0.00059 2.09339 A3 2.07166 0.00001 0.00000 -0.00227 -0.00227 2.06939 A4 1.75244 0.00083 0.00000 0.00362 0.00362 1.75605 A5 1.60430 -0.00035 0.00000 -0.00154 -0.00155 1.60274 A6 1.99842 0.00022 0.00000 0.00231 0.00231 2.00073 A7 2.11267 0.00116 0.00000 0.00549 0.00549 2.11816 A8 2.05434 -0.00074 0.00000 -0.00151 -0.00153 2.05281 A9 2.05220 -0.00040 0.00000 -0.00066 -0.00068 2.05152 A10 1.81857 0.00003 0.00000 -0.00712 -0.00713 1.81145 A11 2.08218 -0.00024 0.00000 0.00051 0.00047 2.08265 A12 2.06994 0.00004 0.00000 0.00463 0.00458 2.07452 A13 1.76957 0.00028 0.00000 -0.00117 -0.00117 1.76840 A14 1.60943 -0.00017 0.00000 -0.00701 -0.00699 1.60244 A15 1.99395 0.00014 0.00000 0.00340 0.00336 1.99732 A16 1.81475 -0.00011 0.00000 -0.00930 -0.00930 1.80545 A17 1.61496 -0.00003 0.00000 -0.00191 -0.00191 1.61306 A18 1.76078 0.00045 0.00000 -0.00402 -0.00401 1.75676 A19 2.06617 -0.00004 0.00000 0.00075 0.00070 2.06688 A20 2.08845 -0.00024 0.00000 0.00385 0.00379 2.09224 A21 1.99526 0.00014 0.00000 0.00378 0.00375 1.99902 A22 2.11124 0.00131 0.00000 0.00569 0.00566 2.11691 A23 2.05240 -0.00067 0.00000 -0.00205 -0.00206 2.05033 A24 2.05225 -0.00057 0.00000 0.00015 0.00014 2.05239 A25 1.81244 -0.00058 0.00000 -0.00287 -0.00287 1.80957 A26 1.59376 0.00010 0.00000 -0.00123 -0.00124 1.59252 A27 1.76405 0.00050 0.00000 0.00270 0.00270 1.76674 A28 2.07762 -0.00020 0.00000 -0.00190 -0.00191 2.07571 A29 2.08488 0.00007 0.00000 0.00112 0.00112 2.08600 A30 1.99807 0.00013 0.00000 0.00153 0.00153 1.99960 D1 1.12989 -0.00043 0.00000 0.01289 0.01289 1.14278 D2 -1.62600 -0.00037 0.00000 0.00349 0.00349 -1.62251 D3 3.06259 0.00025 0.00000 0.01543 0.01543 3.07802 D4 0.30670 0.00030 0.00000 0.00603 0.00603 0.31273 D5 -0.61392 0.00017 0.00000 0.01740 0.01740 -0.59652 D6 2.91337 0.00023 0.00000 0.00801 0.00800 2.92137 D7 -0.03178 -0.00001 0.00000 -0.00847 -0.00848 -0.04025 D8 -2.13279 0.00026 0.00000 -0.00562 -0.00563 -2.13842 D9 2.13859 0.00005 0.00000 -0.00723 -0.00724 2.13135 D10 -2.20452 0.00009 0.00000 -0.00940 -0.00940 -2.21392 D11 1.97765 0.00036 0.00000 -0.00655 -0.00655 1.97110 D12 -0.03416 0.00015 0.00000 -0.00816 -0.00816 -0.04232 D13 2.06555 -0.00017 0.00000 -0.01187 -0.01187 2.05367 D14 -0.03547 0.00011 0.00000 -0.00903 -0.00903 -0.04449 D15 -2.04728 -0.00010 0.00000 -0.01063 -0.01063 -2.05791 D16 -1.10117 -0.00001 0.00000 -0.00284 -0.00283 -1.10400 D17 -3.05694 -0.00026 0.00000 0.00341 0.00342 -3.05352 D18 0.65397 -0.00019 0.00000 -0.01383 -0.01385 0.64012 D19 1.65518 -0.00014 0.00000 0.00637 0.00638 1.66156 D20 -0.30059 -0.00039 0.00000 0.01262 0.01263 -0.28796 D21 -2.87287 -0.00032 0.00000 -0.00462 -0.00464 -2.87751 D22 -0.03458 0.00010 0.00000 -0.00857 -0.00856 -0.04314 D23 2.06137 0.00002 0.00000 -0.01020 -0.01019 2.05119 D24 -2.20842 0.00022 0.00000 -0.00732 -0.00732 -2.21574 D25 2.13774 -0.00004 0.00000 -0.01151 -0.01150 2.12624 D26 -2.04949 -0.00011 0.00000 -0.01314 -0.01313 -2.06262 D27 -0.03609 0.00008 0.00000 -0.01026 -0.01027 -0.04636 D28 -2.13349 0.00011 0.00000 -0.00986 -0.00986 -2.14335 D29 -0.03753 0.00003 0.00000 -0.01149 -0.01149 -0.04902 D30 1.97586 0.00023 0.00000 -0.00860 -0.00863 1.96723 D31 1.13581 -0.00021 0.00000 0.01111 0.01112 1.14693 D32 -1.61068 -0.00026 0.00000 0.00050 0.00051 -1.61017 D33 -0.62228 -0.00009 0.00000 0.01867 0.01868 -0.60360 D34 2.91441 -0.00015 0.00000 0.00806 0.00807 2.92248 D35 3.08098 0.00016 0.00000 0.00137 0.00136 3.08233 D36 0.33448 0.00010 0.00000 -0.00924 -0.00925 0.32523 D37 -1.10095 0.00016 0.00000 -0.00635 -0.00636 -1.10731 D38 0.63447 -0.00014 0.00000 -0.01020 -0.01021 0.62427 D39 -3.04682 -0.00010 0.00000 -0.00824 -0.00825 -3.05507 D40 1.64557 0.00019 0.00000 0.00378 0.00379 1.64936 D41 -2.90219 -0.00010 0.00000 -0.00007 -0.00006 -2.90225 D42 -0.30030 -0.00006 0.00000 0.00189 0.00189 -0.29840 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.018992 0.001800 NO RMS Displacement 0.006747 0.001200 NO Predicted change in Energy=-3.099611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.079132 1.069907 -0.559145 2 6 0 -5.913827 0.329854 -0.618144 3 6 0 -4.866046 0.565952 0.253829 4 6 0 -4.260246 2.541906 -0.208324 5 6 0 -5.084019 2.892613 -1.261204 6 6 0 -6.450524 3.023519 -1.091462 7 1 0 -7.854730 0.907259 -1.284028 8 1 0 -5.688159 -0.172916 -1.543105 9 1 0 -4.720417 2.710917 -2.258353 10 1 0 -6.823429 3.421041 -0.165857 11 1 0 -7.073550 3.218521 -1.944529 12 1 0 -7.426361 1.405870 0.400491 13 1 0 -3.944838 0.027905 0.127400 14 1 0 -5.087698 0.835169 1.270108 15 1 0 -4.508220 2.896643 0.775281 16 1 0 -3.209988 2.393257 -0.377229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381700 0.000000 3 C 2.410944 1.383447 0.000000 4 C 3.199371 2.792034 2.117776 0.000000 5 C 2.792063 2.769447 2.784994 1.382083 0.000000 6 C 2.120167 2.787096 3.218699 2.410229 1.383216 7 H 1.073994 2.131643 3.378422 4.092618 3.408664 8 H 2.108931 1.076688 2.109685 3.345270 3.137184 9 H 3.338226 3.127934 3.306530 2.107828 1.076812 10 H 2.397476 3.253824 3.486979 2.710090 2.122397 11 H 2.556533 3.383585 4.091696 3.374447 2.128704 12 H 1.074402 2.117353 2.698553 3.418409 3.233915 13 H 3.373561 2.126953 1.074291 2.555855 3.381199 14 H 2.714237 2.122105 1.074444 2.404868 3.261998 15 H 3.424507 3.241260 2.414969 1.074620 2.116325 16 H 4.093242 3.409754 2.545547 1.074090 2.131376 6 7 8 9 10 6 C 0.000000 7 H 2.547044 0.000000 8 H 3.316984 2.434734 0.000000 9 H 2.110124 3.745185 3.124835 0.000000 10 H 1.074163 2.938195 4.012752 3.050487 0.000000 11 H 1.074202 2.527536 3.685416 2.427629 1.807554 12 H 2.407275 1.808236 3.048192 4.011824 2.178346 13 H 4.091185 4.248841 2.422826 3.673132 4.459334 14 H 3.496168 3.766335 3.048107 4.012899 3.429503 15 H 2.696919 4.404263 4.023601 3.046712 2.553610 16 H 3.377638 4.960253 3.753112 2.433297 3.762708 11 12 13 14 15 11 H 0.000000 12 H 2.984845 0.000000 13 H 4.925623 3.754247 0.000000 14 H 4.467423 2.559547 1.806540 0.000000 15 H 3.752585 3.298245 2.994463 2.197800 0.000000 16 H 4.250248 4.399726 2.527756 2.944003 1.807508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033636 -1.221179 -0.198017 2 6 0 -1.384770 -0.033286 0.414118 3 6 0 -1.083610 1.188944 -0.159802 4 6 0 1.033584 1.220659 -0.197961 5 6 0 1.383877 0.033267 0.416488 6 6 0 1.085926 -1.188688 -0.159131 7 1 0 -1.226242 -2.155685 0.294997 8 1 0 -1.568100 -0.053564 1.474889 9 1 0 1.554829 0.055471 1.479412 10 1 0 1.130344 -1.284135 -1.228122 11 1 0 1.299120 -2.093425 0.379303 12 1 0 -1.047529 -1.269840 -1.271227 13 1 0 -1.298343 2.091661 0.381579 14 1 0 -1.138352 1.287735 -1.228293 15 1 0 1.058941 1.268113 -1.271234 16 1 0 1.227110 2.155367 0.294519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389573 3.8026669 2.4002990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3320493517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000011 0.000220 0.001220 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602652488 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016168 -0.002025286 0.000060203 2 6 -0.000995060 -0.000740152 0.000687667 3 6 0.000081715 -0.001024259 0.000156936 4 6 0.000684201 0.000621273 0.000045514 5 6 -0.001268934 0.000932591 -0.000079654 6 6 0.001559863 0.001317529 -0.000975276 7 1 0.000181895 -0.000558513 0.000000782 8 1 -0.000004832 0.000667556 -0.000006513 9 1 -0.000297724 0.000127700 0.000286243 10 1 0.000334462 0.000258333 0.000037889 11 1 0.000176385 0.000294396 0.000046044 12 1 -0.000192688 -0.000060764 -0.000036114 13 1 -0.000175668 -0.000265297 0.000215635 14 1 -0.000139742 0.000576507 -0.000200976 15 1 0.000145578 -0.000353324 0.000185381 16 1 -0.000105618 0.000231710 -0.000423762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025286 RMS 0.000611421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002552630 RMS 0.000405152 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 9 10 11 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10650 0.00256 0.01294 0.01559 0.01796 Eigenvalues --- 0.02101 0.03880 0.04063 0.04973 0.05163 Eigenvalues --- 0.05974 0.06149 0.06270 0.06338 0.07104 Eigenvalues --- 0.07732 0.07971 0.08112 0.08256 0.08584 Eigenvalues --- 0.09863 0.10308 0.14871 0.14910 0.15902 Eigenvalues --- 0.19203 0.20930 0.28808 0.33805 0.35318 Eigenvalues --- 0.37069 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37234 0.37259 0.37400 Eigenvalues --- 0.40523 0.536321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60236 -0.56196 0.20529 0.20261 -0.16035 R10 D4 D42 D35 A1 1 -0.15397 0.11645 -0.10828 -0.10677 0.10543 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.20529 -0.00111 -0.10650 2 R2 -0.58886 -0.56196 0.00038 0.00256 3 R3 0.00000 0.00293 0.00009 0.01294 4 R4 0.00000 0.00311 -0.00044 0.01559 5 R5 -0.05493 -0.16035 0.00009 0.01796 6 R6 0.00001 0.00299 -0.00041 0.02101 7 R7 0.58824 0.60236 -0.00010 0.03880 8 R8 0.00000 -0.00206 -0.00042 0.04063 9 R9 0.00000 -0.00456 -0.00021 0.04973 10 R10 -0.05416 -0.15397 0.00042 0.05163 11 R11 0.00000 -0.00266 0.00001 0.05974 12 R12 0.00000 -0.00247 -0.00006 0.06149 13 R13 0.05472 0.20261 -0.00001 0.06270 14 R14 0.00001 0.00341 0.00002 0.06338 15 R15 0.00000 0.00323 -0.00025 0.07104 16 R16 0.00000 0.00217 -0.00004 0.07732 17 A1 0.11118 0.10543 0.00006 0.07971 18 A2 -0.03932 -0.04007 0.00031 0.08112 19 A3 -0.01453 -0.02653 0.00004 0.08256 20 A4 0.03507 0.00468 -0.00005 0.08584 21 A5 -0.00310 0.05871 0.00000 0.09863 22 A6 -0.02157 -0.02045 -0.00013 0.10308 23 A7 0.00234 0.00484 -0.00007 0.14871 24 A8 0.00239 0.00404 0.00000 0.14910 25 A9 -0.00477 -0.01412 -0.00005 0.15902 26 A10 -0.11057 -0.09435 0.00008 0.19203 27 A11 0.03932 0.03648 0.00144 0.20930 28 A12 0.01677 0.02367 0.00208 0.28808 29 A13 -0.03534 0.00571 -0.00118 0.33805 30 A14 0.00245 -0.02417 0.00013 0.35318 31 A15 0.02211 0.00032 0.00017 0.37069 32 A16 -0.11078 -0.09371 -0.00001 0.37225 33 A17 0.00258 -0.02609 0.00001 0.37229 34 A18 -0.03525 0.00636 -0.00002 0.37230 35 A19 0.01560 0.03009 -0.00001 0.37230 36 A20 0.03951 0.03216 0.00001 0.37231 37 A21 0.02204 -0.00223 0.00002 0.37231 38 A22 -0.00230 0.00429 -0.00006 0.37234 39 A23 -0.00247 -0.00709 -0.00010 0.37259 40 A24 0.00471 -0.00055 -0.00010 0.37400 41 A25 0.11074 0.09792 -0.00158 0.40523 42 A26 -0.00262 0.06441 -0.00131 0.53632 43 A27 0.03491 0.00322 0.000001000.00000 44 A28 -0.01573 -0.02875 0.000001000.00000 45 A29 -0.03870 -0.03837 0.000001000.00000 46 A30 -0.02160 -0.01884 0.000001000.00000 47 D1 0.05528 0.03645 0.000001000.00000 48 D2 0.05642 0.05505 0.000001000.00000 49 D3 0.15904 0.09785 0.000001000.00000 50 D4 0.16018 0.11645 0.000001000.00000 51 D5 -0.00209 -0.08686 0.000001000.00000 52 D6 -0.00095 -0.06825 0.000001000.00000 53 D7 -0.00200 0.00548 0.000001000.00000 54 D8 -0.00331 0.00016 0.000001000.00000 55 D9 0.01534 0.00430 0.000001000.00000 56 D10 -0.01705 0.00626 0.000001000.00000 57 D11 -0.01837 0.00093 0.000001000.00000 58 D12 0.00028 0.00508 0.000001000.00000 59 D13 0.00138 0.01355 0.000001000.00000 60 D14 0.00007 0.00823 0.000001000.00000 61 D15 0.01871 0.01237 0.000001000.00000 62 D16 0.05703 0.05590 0.000001000.00000 63 D17 0.15956 0.09725 0.000001000.00000 64 D18 -0.00087 -0.02161 0.000001000.00000 65 D19 0.05737 0.04105 0.000001000.00000 66 D20 0.15990 0.08240 0.000001000.00000 67 D21 -0.00053 -0.03646 0.000001000.00000 68 D22 0.00186 0.01287 0.000001000.00000 69 D23 -0.00177 0.01897 0.000001000.00000 70 D24 0.01663 0.01158 0.000001000.00000 71 D25 -0.01520 0.01711 0.000001000.00000 72 D26 -0.01883 0.02321 0.000001000.00000 73 D27 -0.00043 0.01583 0.000001000.00000 74 D28 0.00352 0.01246 0.000001000.00000 75 D29 -0.00011 0.01856 0.000001000.00000 76 D30 0.01829 0.01117 0.000001000.00000 77 D31 -0.05603 -0.06381 0.000001000.00000 78 D32 -0.05686 -0.05388 0.000001000.00000 79 D33 0.00134 0.01251 0.000001000.00000 80 D34 0.00050 0.02244 0.000001000.00000 81 D35 -0.15945 -0.10677 0.000001000.00000 82 D36 -0.16029 -0.09684 0.000001000.00000 83 D37 -0.05648 -0.04253 0.000001000.00000 84 D38 0.00149 0.08322 0.000001000.00000 85 D39 -0.15933 -0.09696 0.000001000.00000 86 D40 -0.05715 -0.05384 0.000001000.00000 87 D41 0.00081 0.07190 0.000001000.00000 88 D42 -0.16001 -0.10828 0.000001000.00000 RFO step: Lambda0=1.157191478D-05 Lambda=-1.25552869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01613806 RMS(Int)= 0.00017381 Iteration 2 RMS(Cart)= 0.00016232 RMS(Int)= 0.00006953 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61103 -0.00086 0.00000 -0.00110 -0.00107 2.60996 R2 4.00654 0.00255 0.00000 0.03248 0.03248 4.03902 R3 2.02955 -0.00005 0.00000 -0.00053 -0.00053 2.02902 R4 2.03033 0.00001 0.00000 0.00068 0.00068 2.03100 R5 2.61434 0.00013 0.00000 -0.00196 -0.00199 2.61235 R6 2.03465 -0.00031 0.00000 0.00046 0.00046 2.03511 R7 4.00202 0.00119 0.00000 0.04391 0.04390 4.04591 R8 2.03012 -0.00004 0.00000 -0.00069 -0.00069 2.02943 R9 2.03041 -0.00002 0.00000 -0.00079 -0.00079 2.02962 R10 2.61176 0.00040 0.00000 -0.00063 -0.00061 2.61115 R11 2.03074 0.00002 0.00000 -0.00007 -0.00007 2.03067 R12 2.02974 -0.00007 0.00000 -0.00108 -0.00108 2.02866 R13 2.61390 -0.00133 0.00000 -0.00384 -0.00387 2.61003 R14 2.03488 -0.00039 0.00000 0.00042 0.00042 2.03530 R15 2.02987 0.00001 0.00000 0.00055 0.00055 2.03042 R16 2.02995 -0.00009 0.00000 -0.00061 -0.00061 2.02934 A1 1.80571 -0.00002 0.00000 -0.00348 -0.00352 1.80219 A2 2.09339 -0.00024 0.00000 -0.00002 -0.00004 2.09335 A3 2.06939 0.00001 0.00000 -0.00030 -0.00028 2.06911 A4 1.75605 0.00048 0.00000 0.00193 0.00199 1.75804 A5 1.60274 -0.00010 0.00000 0.00073 0.00070 1.60344 A6 2.00073 0.00005 0.00000 0.00086 0.00086 2.00159 A7 2.11816 0.00037 0.00000 0.00273 0.00269 2.12085 A8 2.05281 -0.00031 0.00000 -0.00287 -0.00284 2.04997 A9 2.05152 -0.00014 0.00000 0.00004 0.00004 2.05156 A10 1.81145 0.00011 0.00000 -0.00334 -0.00345 1.80800 A11 2.08265 -0.00020 0.00000 0.00101 0.00094 2.08360 A12 2.07452 0.00013 0.00000 0.00883 0.00857 2.08309 A13 1.76840 0.00027 0.00000 -0.00153 -0.00148 1.76693 A14 1.60244 -0.00043 0.00000 -0.02856 -0.02846 1.57399 A15 1.99732 0.00010 0.00000 0.00768 0.00744 2.00476 A16 1.80545 0.00016 0.00000 -0.00642 -0.00647 1.79898 A17 1.61306 -0.00041 0.00000 -0.01939 -0.01939 1.59367 A18 1.75676 0.00029 0.00000 -0.00894 -0.00885 1.74791 A19 2.06688 0.00016 0.00000 0.00506 0.00485 2.07173 A20 2.09224 -0.00025 0.00000 0.00524 0.00509 2.09733 A21 1.99902 0.00007 0.00000 0.00768 0.00742 2.00644 A22 2.11691 0.00039 0.00000 0.00191 0.00184 2.11875 A23 2.05033 -0.00006 0.00000 0.00289 0.00291 2.05325 A24 2.05239 -0.00035 0.00000 -0.00237 -0.00237 2.05002 A25 1.80957 0.00001 0.00000 -0.00149 -0.00160 1.80797 A26 1.59252 0.00002 0.00000 0.00131 0.00136 1.59388 A27 1.76674 0.00039 0.00000 0.00429 0.00433 1.77107 A28 2.07571 -0.00007 0.00000 0.00097 0.00096 2.07666 A29 2.08600 -0.00021 0.00000 -0.00362 -0.00358 2.08241 A30 1.99960 0.00008 0.00000 0.00079 0.00077 2.00037 D1 1.14278 -0.00042 0.00000 0.01549 0.01541 1.15819 D2 -1.62251 -0.00014 0.00000 0.01582 0.01576 -1.60675 D3 3.07802 0.00005 0.00000 0.01543 0.01539 3.09342 D4 0.31273 0.00033 0.00000 0.01576 0.01574 0.32847 D5 -0.59652 -0.00029 0.00000 0.01679 0.01676 -0.57976 D6 2.92137 -0.00001 0.00000 0.01711 0.01711 2.93848 D7 -0.04025 0.00012 0.00000 -0.02149 -0.02152 -0.06178 D8 -2.13842 0.00018 0.00000 -0.02264 -0.02265 -2.16107 D9 2.13135 0.00005 0.00000 -0.02426 -0.02428 2.10707 D10 -2.21392 0.00019 0.00000 -0.02091 -0.02094 -2.23486 D11 1.97110 0.00025 0.00000 -0.02206 -0.02206 1.94903 D12 -0.04232 0.00012 0.00000 -0.02368 -0.02369 -0.06601 D13 2.05367 0.00010 0.00000 -0.02220 -0.02222 2.03145 D14 -0.04449 0.00016 0.00000 -0.02335 -0.02335 -0.06784 D15 -2.05791 0.00003 0.00000 -0.02496 -0.02498 -2.08289 D16 -1.10400 0.00028 0.00000 0.00734 0.00735 -1.09664 D17 -3.05352 -0.00004 0.00000 0.01110 0.01116 -3.04236 D18 0.64012 -0.00012 0.00000 -0.02569 -0.02579 0.61433 D19 1.66156 -0.00003 0.00000 0.00642 0.00641 1.66797 D20 -0.28796 -0.00034 0.00000 0.01018 0.01021 -0.27775 D21 -2.87751 -0.00043 0.00000 -0.02661 -0.02673 -2.90424 D22 -0.04314 0.00013 0.00000 -0.02348 -0.02348 -0.06661 D23 2.05119 0.00020 0.00000 -0.02521 -0.02517 2.02601 D24 -2.21574 0.00022 0.00000 -0.02299 -0.02292 -2.23867 D25 2.12624 0.00007 0.00000 -0.02439 -0.02447 2.10177 D26 -2.06262 0.00014 0.00000 -0.02613 -0.02617 -2.08879 D27 -0.04636 0.00016 0.00000 -0.02390 -0.02392 -0.07028 D28 -2.14335 0.00010 0.00000 -0.02346 -0.02352 -2.16687 D29 -0.04902 0.00018 0.00000 -0.02520 -0.02522 -0.07425 D30 1.96723 0.00020 0.00000 -0.02297 -0.02297 1.94426 D31 1.14693 -0.00033 0.00000 0.01719 0.01712 1.16406 D32 -1.61017 -0.00017 0.00000 0.01069 0.01064 -1.59953 D33 -0.60360 0.00001 0.00000 0.04229 0.04233 -0.56127 D34 2.92248 0.00017 0.00000 0.03579 0.03585 2.95833 D35 3.08233 0.00002 0.00000 0.00400 0.00391 3.08624 D36 0.32523 0.00019 0.00000 -0.00250 -0.00257 0.32266 D37 -1.10731 0.00034 0.00000 0.00326 0.00327 -1.10404 D38 0.62427 0.00035 0.00000 0.00426 0.00425 0.62852 D39 -3.05507 -0.00005 0.00000 0.00072 0.00074 -3.05433 D40 1.64936 0.00023 0.00000 0.01088 0.01086 1.66021 D41 -2.90225 0.00024 0.00000 0.01188 0.01184 -2.89042 D42 -0.29840 -0.00016 0.00000 0.00833 0.00832 -0.29008 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.049623 0.001800 NO RMS Displacement 0.016157 0.001200 NO Predicted change in Energy=-5.879104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.081390 1.065585 -0.546726 2 6 0 -5.918010 0.324590 -0.617451 3 6 0 -4.864096 0.549735 0.248339 4 6 0 -4.263552 2.555092 -0.200880 5 6 0 -5.080931 2.895994 -1.261511 6 6 0 -6.446584 3.029038 -1.103652 7 1 0 -7.866660 0.899594 -1.259927 8 1 0 -5.700400 -0.170307 -1.548851 9 1 0 -4.711623 2.711736 -2.256330 10 1 0 -6.827154 3.439255 -0.186407 11 1 0 -7.059761 3.215432 -1.965328 12 1 0 -7.414490 1.408160 0.415976 13 1 0 -3.941987 0.018131 0.105390 14 1 0 -5.068397 0.834672 1.263528 15 1 0 -4.534479 2.883481 0.785776 16 1 0 -3.211672 2.407228 -0.356217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381132 0.000000 3 C 2.411352 1.382396 0.000000 4 C 3.206002 2.808185 2.141006 0.000000 5 C 2.804131 2.779862 2.798498 1.381760 0.000000 6 C 2.137357 2.798182 3.237142 2.409409 1.381169 7 H 1.073712 2.130878 3.378262 4.104222 3.427229 8 H 2.106850 1.076932 2.108970 3.362938 3.141418 9 H 3.353857 3.136840 3.312229 2.109545 1.077036 10 H 2.414285 3.273145 3.520216 2.711828 2.121385 11 H 2.575799 3.387821 4.102097 3.371663 2.124421 12 H 1.074760 2.116967 2.696202 3.409454 3.236219 13 H 3.373168 2.126284 1.073928 2.575533 3.383446 14 H 2.717072 2.126055 1.074029 2.398356 3.259605 15 H 3.401038 3.229726 2.417407 1.074585 2.118997 16 H 4.100124 3.424893 2.558568 1.073520 2.133678 6 7 8 9 10 6 C 0.000000 7 H 2.564287 0.000000 8 H 3.315238 2.433279 0.000000 9 H 2.106997 3.772391 3.128000 0.000000 10 H 1.074453 2.946675 4.019299 3.047842 0.000000 11 H 1.073878 2.551819 3.672131 2.419120 1.807972 12 H 2.423502 1.808798 3.047984 4.018212 2.198449 13 H 4.098823 4.247837 2.421577 3.664092 4.484799 14 H 3.509727 3.768596 3.052685 4.005005 3.461126 15 H 2.692075 4.384534 4.016899 3.052096 2.551545 16 H 3.377864 4.975798 3.776219 2.439879 3.763725 11 12 13 14 15 11 H 0.000000 12 H 3.010428 0.000000 13 H 4.922511 3.753255 0.000000 14 H 4.478734 2.559568 1.810199 0.000000 15 H 3.749108 3.256960 3.004031 2.170469 0.000000 16 H 4.248555 4.388406 2.540516 2.923001 1.811294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025471 -1.231018 -0.209302 2 6 0 -1.390125 -0.053503 0.413605 3 6 0 -1.111071 1.178057 -0.148894 4 6 0 1.028452 1.230659 -0.208745 5 6 0 1.387718 0.052382 0.417238 6 6 0 1.110333 -1.176610 -0.148681 7 1 0 -1.215145 -2.172391 0.271007 8 1 0 -1.566809 -0.087536 1.475399 9 1 0 1.556547 0.082763 1.480525 10 1 0 1.168172 -1.283179 -1.216270 11 1 0 1.331264 -2.071239 0.402719 12 1 0 -1.029186 -1.266433 -1.283473 13 1 0 -1.326949 2.071829 0.405985 14 1 0 -1.147104 1.289540 -1.216514 15 1 0 1.022193 1.263317 -1.282815 16 1 0 1.207999 2.173519 0.272111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5395601 3.7608452 2.3848714 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9160113243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000187 0.000163 -0.006242 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. 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) = -231.602610002 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000582639 0.000865347 0.000045710 2 6 0.001496862 0.000211295 0.000937916 3 6 -0.000563424 -0.000148062 -0.001179778 4 6 -0.000799771 0.000081235 -0.002022320 5 6 0.002488257 -0.000758349 0.001527578 6 6 -0.002083518 -0.000183301 0.000219714 7 1 0.000132096 -0.000047365 -0.000304924 8 1 -0.000040397 -0.000003747 0.000554392 9 1 0.000307938 0.000336059 0.000691135 10 1 0.000121041 -0.000334091 -0.000021161 11 1 -0.000368460 0.000187359 0.000071581 12 1 -0.000270423 -0.000142190 -0.000278202 13 1 -0.000074729 -0.000343934 0.000669671 14 1 -0.000593894 -0.000989775 -0.000103693 15 1 0.000717050 0.000820398 -0.000497750 16 1 0.000114009 0.000449121 -0.000309869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488257 RMS 0.000783783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172541 RMS 0.000498670 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 9 10 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10760 0.00456 0.01299 0.01564 0.01721 Eigenvalues --- 0.01797 0.03844 0.04185 0.04975 0.05397 Eigenvalues --- 0.05977 0.06184 0.06241 0.06294 0.07179 Eigenvalues --- 0.07716 0.07963 0.08182 0.08276 0.08614 Eigenvalues --- 0.09813 0.10284 0.14904 0.14921 0.15840 Eigenvalues --- 0.19146 0.19790 0.26168 0.33980 0.35354 Eigenvalues --- 0.37100 0.37224 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37235 0.37266 0.37402 Eigenvalues --- 0.39337 0.530961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62840 -0.52962 0.20210 0.20156 -0.16235 R10 D4 D3 A1 D17 1 -0.15826 0.12735 0.10961 0.10010 0.09877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05434 0.20210 0.00204 -0.10760 2 R2 -0.58770 -0.52962 0.00063 0.00456 3 R3 -0.00001 0.00291 0.00010 0.01299 4 R4 -0.00001 0.00342 -0.00011 0.01564 5 R5 -0.05501 -0.16235 -0.00033 0.01721 6 R6 -0.00002 0.00186 -0.00005 0.01797 7 R7 0.58932 0.62840 0.00014 0.03844 8 R8 -0.00001 -0.00245 -0.00125 0.04185 9 R9 -0.00001 -0.00572 0.00022 0.04975 10 R10 -0.05378 -0.15826 -0.00156 0.05397 11 R11 -0.00001 -0.00363 0.00022 0.05977 12 R12 -0.00001 -0.00296 0.00026 0.06184 13 R13 0.05505 0.20156 -0.00017 0.06241 14 R14 -0.00002 0.00190 -0.00004 0.06294 15 R15 -0.00001 0.00346 0.00053 0.07179 16 R16 -0.00001 0.00233 -0.00020 0.07716 17 A1 0.11074 0.10010 0.00008 0.07963 18 A2 -0.03976 -0.03935 -0.00075 0.08182 19 A3 -0.01405 -0.02630 0.00034 0.08276 20 A4 0.03543 0.00611 0.00013 0.08614 21 A5 -0.00281 0.05873 0.00016 0.09813 22 A6 -0.02146 -0.01907 0.00011 0.10284 23 A7 0.00365 0.01192 -0.00037 0.14904 24 A8 0.00189 0.00007 0.00033 0.14921 25 A9 -0.00537 -0.01672 0.00021 0.15840 26 A10 -0.11114 -0.09604 0.00000 0.19146 27 A11 0.03780 0.03406 -0.00034 0.19790 28 A12 0.01421 0.02495 0.00153 0.26168 29 A13 -0.03495 0.01180 0.00264 0.33980 30 A14 0.00343 -0.04006 -0.00023 0.35354 31 A15 0.02071 0.00313 -0.00071 0.37100 32 A16 -0.11141 -0.09856 -0.00020 0.37224 33 A17 0.00353 -0.03499 -0.00001 0.37229 34 A18 -0.03480 0.00622 0.00002 0.37230 35 A19 0.01276 0.02683 0.00001 0.37230 36 A20 0.03798 0.03453 0.00000 0.37231 37 A21 0.02073 0.00116 -0.00009 0.37231 38 A22 -0.00369 0.00893 -0.00016 0.37235 39 A23 -0.00160 -0.00797 0.00049 0.37266 40 A24 0.00541 -0.00164 -0.00011 0.37402 41 A25 0.11007 0.09477 -0.00110 0.39337 42 A26 -0.00191 0.06079 -0.00036 0.53096 43 A27 0.03517 0.00789 0.000001000.00000 44 A28 -0.01645 -0.02643 0.000001000.00000 45 A29 -0.03849 -0.04060 0.000001000.00000 46 A30 -0.02169 -0.01830 0.000001000.00000 47 D1 0.05615 0.04986 0.000001000.00000 48 D2 0.05681 0.06760 0.000001000.00000 49 D3 0.15978 0.10961 0.000001000.00000 50 D4 0.16044 0.12735 0.000001000.00000 51 D5 -0.00137 -0.07028 0.000001000.00000 52 D6 -0.00072 -0.05254 0.000001000.00000 53 D7 -0.00285 -0.01795 0.000001000.00000 54 D8 -0.00362 -0.02414 0.000001000.00000 55 D9 0.01482 -0.02063 0.000001000.00000 56 D10 -0.01727 -0.01645 0.000001000.00000 57 D11 -0.01804 -0.02264 0.000001000.00000 58 D12 0.00040 -0.01913 0.000001000.00000 59 D13 0.00088 -0.01092 0.000001000.00000 60 D14 0.00011 -0.01711 0.000001000.00000 61 D15 0.01856 -0.01360 0.000001000.00000 62 D16 0.05592 0.06261 0.000001000.00000 63 D17 0.15903 0.09877 0.000001000.00000 64 D18 -0.00231 -0.03490 0.000001000.00000 65 D19 0.05676 0.04831 0.000001000.00000 66 D20 0.15987 0.08448 0.000001000.00000 67 D21 -0.00147 -0.04919 0.000001000.00000 68 D22 0.00306 -0.00878 0.000001000.00000 69 D23 -0.00051 -0.00650 0.000001000.00000 70 D24 0.01754 -0.01195 0.000001000.00000 71 D25 -0.01509 -0.00495 0.000001000.00000 72 D26 -0.01866 -0.00267 0.000001000.00000 73 D27 -0.00061 -0.00813 0.000001000.00000 74 D28 0.00346 -0.00947 0.000001000.00000 75 D29 -0.00011 -0.00719 0.000001000.00000 76 D30 0.01795 -0.01264 0.000001000.00000 77 D31 -0.05467 -0.04959 0.000001000.00000 78 D32 -0.05622 -0.04707 0.000001000.00000 79 D33 0.00283 0.04144 0.000001000.00000 80 D34 0.00128 0.04396 0.000001000.00000 81 D35 -0.15897 -0.09535 0.000001000.00000 82 D36 -0.16052 -0.09284 0.000001000.00000 83 D37 -0.05811 -0.03571 0.000001000.00000 84 D38 0.00022 0.08478 0.000001000.00000 85 D39 -0.16040 -0.09230 0.000001000.00000 86 D40 -0.05801 -0.03954 0.000001000.00000 87 D41 0.00032 0.08095 0.000001000.00000 88 D42 -0.16030 -0.09613 0.000001000.00000 RFO step: Lambda0=3.879749936D-05 Lambda=-2.26277214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01780800 RMS(Int)= 0.00014335 Iteration 2 RMS(Cart)= 0.00017150 RMS(Int)= 0.00004193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60996 0.00079 0.00000 -0.00036 -0.00034 2.60962 R2 4.03902 -0.00062 0.00000 -0.01128 -0.01128 4.02774 R3 2.02902 0.00011 0.00000 0.00022 0.00022 2.02924 R4 2.03100 -0.00021 0.00000 -0.00067 -0.00067 2.03033 R5 2.61235 -0.00122 0.00000 -0.00010 -0.00012 2.61223 R6 2.03511 -0.00049 0.00000 -0.00054 -0.00054 2.03457 R7 4.04591 0.00139 0.00000 -0.01583 -0.01584 4.03008 R8 2.02943 0.00002 0.00000 0.00030 0.00030 2.02973 R9 2.02962 -0.00025 0.00000 0.00037 0.00037 2.02999 R10 2.61115 -0.00216 0.00000 -0.00102 -0.00101 2.61014 R11 2.03067 -0.00039 0.00000 -0.00027 -0.00027 2.03040 R12 2.02866 0.00009 0.00000 0.00065 0.00065 2.02931 R13 2.61003 0.00217 0.00000 0.00159 0.00158 2.61161 R14 2.03530 -0.00059 0.00000 -0.00052 -0.00052 2.03478 R15 2.03042 -0.00019 0.00000 -0.00047 -0.00047 2.02995 R16 2.02934 0.00019 0.00000 0.00021 0.00021 2.02954 A1 1.80219 -0.00009 0.00000 0.00051 0.00042 1.80262 A2 2.09335 -0.00002 0.00000 0.00011 0.00011 2.09346 A3 2.06911 0.00005 0.00000 0.00072 0.00074 2.06985 A4 1.75804 0.00001 0.00000 0.00098 0.00105 1.75909 A5 1.60344 0.00008 0.00000 -0.00433 -0.00434 1.59911 A6 2.00159 -0.00002 0.00000 0.00053 0.00052 2.00211 A7 2.12085 0.00083 0.00000 -0.00068 -0.00075 2.12010 A8 2.04997 -0.00022 0.00000 0.00223 0.00227 2.05224 A9 2.05156 -0.00055 0.00000 -0.00026 -0.00024 2.05131 A10 1.80800 -0.00033 0.00000 -0.00133 -0.00148 1.80652 A11 2.08360 0.00011 0.00000 0.00138 0.00140 2.08500 A12 2.08309 -0.00036 0.00000 -0.00535 -0.00540 2.07769 A13 1.76693 0.00029 0.00000 -0.00297 -0.00291 1.76402 A14 1.57399 0.00086 0.00000 0.01858 0.01866 1.59264 A15 2.00476 -0.00014 0.00000 -0.00297 -0.00301 2.00175 A16 1.79898 -0.00019 0.00000 0.00216 0.00205 1.80104 A17 1.59367 0.00050 0.00000 0.00946 0.00946 1.60313 A18 1.74791 0.00057 0.00000 0.00481 0.00489 1.75281 A19 2.07173 -0.00024 0.00000 -0.00093 -0.00096 2.07078 A20 2.09733 -0.00008 0.00000 -0.00370 -0.00372 2.09361 A21 2.00644 -0.00009 0.00000 -0.00321 -0.00328 2.00316 A22 2.11875 0.00077 0.00000 0.00060 0.00052 2.11927 A23 2.05325 -0.00070 0.00000 -0.00214 -0.00211 2.05114 A24 2.05002 -0.00002 0.00000 0.00233 0.00235 2.05237 A25 1.80797 -0.00023 0.00000 -0.00183 -0.00197 1.80600 A26 1.59388 -0.00002 0.00000 -0.00288 -0.00284 1.59105 A27 1.77107 0.00002 0.00000 -0.00302 -0.00296 1.76811 A28 2.07666 0.00009 0.00000 -0.00143 -0.00144 2.07522 A29 2.08241 0.00010 0.00000 0.00447 0.00450 2.08691 A30 2.00037 -0.00008 0.00000 0.00077 0.00075 2.00112 D1 1.15819 -0.00002 0.00000 -0.00970 -0.00978 1.14841 D2 -1.60675 -0.00007 0.00000 -0.01351 -0.01356 -1.62031 D3 3.09342 -0.00008 0.00000 -0.00807 -0.00812 3.08529 D4 0.32847 -0.00013 0.00000 -0.01188 -0.01190 0.31657 D5 -0.57976 -0.00007 0.00000 -0.00511 -0.00513 -0.58489 D6 2.93848 -0.00013 0.00000 -0.00892 -0.00891 2.92957 D7 -0.06178 0.00012 0.00000 0.02598 0.02596 -0.03582 D8 -2.16107 0.00007 0.00000 0.02862 0.02861 -2.13246 D9 2.10707 0.00015 0.00000 0.02887 0.02886 2.13593 D10 -2.23486 0.00018 0.00000 0.02525 0.02523 -2.20963 D11 1.94903 0.00013 0.00000 0.02789 0.02789 1.97692 D12 -0.06601 0.00021 0.00000 0.02814 0.02813 -0.03788 D13 2.03145 0.00018 0.00000 0.02556 0.02554 2.05700 D14 -0.06784 0.00013 0.00000 0.02820 0.02820 -0.03964 D15 -2.08289 0.00021 0.00000 0.02846 0.02845 -2.05444 D16 -1.09664 -0.00023 0.00000 -0.01681 -0.01679 -1.11343 D17 -3.04236 -0.00041 0.00000 -0.01285 -0.01280 -3.05517 D18 0.61433 0.00048 0.00000 0.00281 0.00278 0.61711 D19 1.66797 -0.00011 0.00000 -0.01249 -0.01250 1.65548 D20 -0.27775 -0.00028 0.00000 -0.00853 -0.00851 -0.28626 D21 -2.90424 0.00060 0.00000 0.00713 0.00707 -2.89717 D22 -0.06661 0.00017 0.00000 0.02856 0.02855 -0.03806 D23 2.02601 0.00003 0.00000 0.03060 0.03060 2.05661 D24 -2.23867 0.00010 0.00000 0.02984 0.02985 -2.20881 D25 2.10177 0.00028 0.00000 0.02829 0.02827 2.13004 D26 -2.08879 0.00013 0.00000 0.03032 0.03031 -2.05847 D27 -0.07028 0.00021 0.00000 0.02957 0.02957 -0.04071 D28 -2.16687 0.00036 0.00000 0.02907 0.02905 -2.13782 D29 -0.07425 0.00021 0.00000 0.03111 0.03110 -0.04315 D30 1.94426 0.00029 0.00000 0.03035 0.03035 1.97462 D31 1.16406 -0.00027 0.00000 -0.01254 -0.01261 1.15145 D32 -1.59953 -0.00040 0.00000 -0.01535 -0.01538 -1.61490 D33 -0.56127 -0.00067 0.00000 -0.02472 -0.02473 -0.58600 D34 2.95833 -0.00080 0.00000 -0.02752 -0.02749 2.93084 D35 3.08624 0.00027 0.00000 -0.00673 -0.00679 3.07945 D36 0.32266 0.00013 0.00000 -0.00953 -0.00956 0.31310 D37 -1.10404 -0.00009 0.00000 -0.01297 -0.01296 -1.11699 D38 0.62852 -0.00022 0.00000 -0.01798 -0.01799 0.61052 D39 -3.05433 -0.00001 0.00000 -0.01009 -0.01006 -3.06439 D40 1.66021 -0.00010 0.00000 -0.01110 -0.01111 1.64911 D41 -2.89042 -0.00023 0.00000 -0.01611 -0.01615 -2.90656 D42 -0.29008 -0.00001 0.00000 -0.00822 -0.00821 -0.29829 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.053989 0.001800 NO RMS Displacement 0.017816 0.001200 NO Predicted change in Energy=-9.620108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080917 1.063589 -0.559745 2 6 0 -5.913496 0.328246 -0.618298 3 6 0 -4.869881 0.559950 0.258072 4 6 0 -4.257377 2.548059 -0.211346 5 6 0 -5.084482 2.892820 -1.262454 6 6 0 -6.449067 3.028622 -1.090992 7 1 0 -7.855373 0.898503 -1.285053 8 1 0 -5.684104 -0.170063 -1.544709 9 1 0 -4.722808 2.711559 -2.260326 10 1 0 -6.819022 3.422197 -0.162473 11 1 0 -7.073018 3.227491 -1.942216 12 1 0 -7.428221 1.401522 0.399174 13 1 0 -3.946861 0.024961 0.133630 14 1 0 -5.091959 0.842238 1.270473 15 1 0 -4.505909 2.894725 0.774797 16 1 0 -3.208690 2.392999 -0.382803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380952 0.000000 3 C 2.410634 1.382333 0.000000 4 C 3.208958 2.799270 2.132626 0.000000 5 C 2.797434 2.771145 2.792908 1.381228 0.000000 6 C 2.131388 2.793261 3.226165 2.410025 1.382003 7 H 1.073829 2.130878 3.377724 4.101153 3.414036 8 H 2.107875 1.076647 2.108529 3.346878 3.133762 9 H 3.341925 3.129565 3.315627 2.107528 1.076760 10 H 2.406127 3.255808 3.488333 2.707126 2.121044 11 H 2.567832 3.391588 4.100105 3.374222 2.127994 12 H 1.074404 2.116970 2.696898 3.426592 3.236988 13 H 3.373695 2.127212 1.074087 2.565434 3.386421 14 H 2.711946 2.122868 1.074226 2.408763 3.258936 15 H 3.429974 3.241732 2.418813 1.074441 2.117815 16 H 4.097899 3.410959 2.555453 1.073865 2.131245 6 7 8 9 10 6 C 0.000000 7 H 2.559836 0.000000 8 H 3.320032 2.433858 0.000000 9 H 2.108990 3.748505 3.120888 0.000000 10 H 1.074205 2.950126 4.012848 3.049607 0.000000 11 H 1.073987 2.543250 3.691946 2.427111 1.808290 12 H 2.413875 1.808897 3.048032 4.013527 2.183964 13 H 4.096671 4.248788 2.423400 3.681159 4.458497 14 H 3.492640 3.764351 3.049695 4.012129 3.419396 15 H 2.697213 4.409851 4.020096 3.048371 2.550920 16 H 3.377216 4.963792 3.747931 2.432926 3.760624 11 12 13 14 15 11 H 0.000000 12 H 2.990391 0.000000 13 H 4.933375 3.753039 0.000000 14 H 4.464908 2.555403 1.808758 0.000000 15 H 3.752725 3.303128 2.993188 2.191313 0.000000 16 H 4.249845 4.404424 2.533615 2.947012 1.809570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043023 -1.218804 -0.196139 2 6 0 -1.385827 -0.028914 0.415151 3 6 0 -1.087732 1.191177 -0.162224 4 6 0 1.044447 1.218383 -0.196347 5 6 0 1.384722 0.028500 0.416990 6 6 0 1.087902 -1.190998 -0.161504 7 1 0 -1.239933 -2.151568 0.298114 8 1 0 -1.563389 -0.046930 1.476903 9 1 0 1.556060 0.047795 1.479855 10 1 0 1.128227 -1.281774 -1.231106 11 1 0 1.301625 -2.097424 0.373437 12 1 0 -1.055357 -1.267780 -1.269355 13 1 0 -1.296936 2.096102 0.377229 14 1 0 -1.129527 1.286264 -1.231417 15 1 0 1.061378 1.267981 -1.269509 16 1 0 1.234909 2.151267 0.300279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390229 3.7800133 2.3919059 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1157747480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000105 -0.000251 0.007640 Ang= 0.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602723103 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293971 -0.000229540 -0.000033139 2 6 0.000140291 -0.000920365 0.000959182 3 6 0.000009185 -0.000380340 -0.000555290 4 6 0.000138468 -0.000124107 -0.000500228 5 6 0.000294828 0.000969671 0.000261107 6 6 0.000058186 0.000216167 -0.000296169 7 1 0.000152796 -0.000242639 -0.000133909 8 1 -0.000071897 0.000277685 0.000162380 9 1 -0.000168657 0.000138673 0.000312887 10 1 0.000191443 0.000290304 -0.000079718 11 1 -0.000001212 0.000114224 0.000018355 12 1 -0.000347817 -0.000247308 -0.000071546 13 1 -0.000182957 -0.000295086 0.000372704 14 1 -0.000220943 -0.000066493 -0.000117768 15 1 0.000325656 0.000058257 -0.000028417 16 1 -0.000023400 0.000440897 -0.000270431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969671 RMS 0.000331828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001193246 RMS 0.000254678 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 9 10 11 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10902 0.00284 0.01289 0.01666 0.01699 Eigenvalues --- 0.01823 0.03856 0.04299 0.04993 0.05553 Eigenvalues --- 0.05976 0.06182 0.06252 0.06311 0.07163 Eigenvalues --- 0.07727 0.07979 0.08189 0.08270 0.08595 Eigenvalues --- 0.09825 0.10280 0.14915 0.14939 0.15836 Eigenvalues --- 0.17824 0.19193 0.24883 0.34023 0.35338 Eigenvalues --- 0.37108 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37231 0.37236 0.37271 0.37399 Eigenvalues --- 0.38863 0.529161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.63027 -0.52397 0.20382 0.20257 -0.16212 R10 D4 D3 A1 D42 1 -0.15690 0.13250 0.10815 0.09881 -0.09873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05441 0.20382 0.00029 -0.10902 2 R2 -0.58795 -0.52397 0.00041 0.00284 3 R3 -0.00001 0.00306 -0.00009 0.01289 4 R4 -0.00001 0.00355 0.00000 0.01666 5 R5 -0.05479 -0.16212 0.00030 0.01699 6 R6 -0.00001 0.00222 0.00010 0.01823 7 R7 0.58898 0.63027 -0.00001 0.03856 8 R8 -0.00001 -0.00287 0.00001 0.04299 9 R9 -0.00001 -0.00643 0.00002 0.04993 10 R10 -0.05411 -0.15690 -0.00017 0.05553 11 R11 -0.00001 -0.00431 0.00012 0.05976 12 R12 -0.00001 -0.00330 0.00004 0.06182 13 R13 0.05485 0.20257 -0.00008 0.06252 14 R14 -0.00001 0.00226 -0.00003 0.06311 15 R15 -0.00001 0.00375 -0.00005 0.07163 16 R16 -0.00001 0.00240 -0.00012 0.07727 17 A1 0.11077 0.09881 0.00014 0.07979 18 A2 -0.03923 -0.03960 -0.00002 0.08189 19 A3 -0.01423 -0.02512 -0.00001 0.08270 20 A4 0.03506 0.00508 -0.00003 0.08595 21 A5 -0.00264 0.06094 -0.00002 0.09825 22 A6 -0.02135 -0.01937 -0.00007 0.10280 23 A7 0.00208 0.00927 -0.00014 0.14915 24 A8 0.00254 -0.00029 0.00005 0.14939 25 A9 -0.00451 -0.01592 -0.00012 0.15836 26 A10 -0.11104 -0.09731 0.00169 0.17824 27 A11 0.03834 0.03718 0.00014 0.19193 28 A12 0.01530 0.02577 0.00118 0.24883 29 A13 -0.03511 0.00815 0.00025 0.34023 30 A14 0.00307 -0.04441 0.00005 0.35338 31 A15 0.02142 0.00563 -0.00020 0.37108 32 A16 -0.11123 -0.09843 -0.00011 0.37225 33 A17 0.00316 -0.03986 0.00000 0.37229 34 A18 -0.03500 0.00468 0.00000 0.37230 35 A19 0.01435 0.02969 0.00000 0.37230 36 A20 0.03840 0.03485 0.00000 0.37231 37 A21 0.02137 0.00331 0.00006 0.37231 38 A22 -0.00203 0.00905 0.00007 0.37236 39 A23 -0.00243 -0.00773 -0.00007 0.37271 40 A24 0.00454 -0.00258 -0.00020 0.37399 41 A25 0.11037 0.09365 -0.00085 0.38863 42 A26 -0.00219 0.06602 -0.00025 0.52916 43 A27 0.03493 0.00475 0.000001000.00000 44 A28 -0.01538 -0.02578 0.000001000.00000 45 A29 -0.03864 -0.04048 0.000001000.00000 46 A30 -0.02141 -0.01813 0.000001000.00000 47 D1 0.05630 0.05066 0.000001000.00000 48 D2 0.05694 0.07502 0.000001000.00000 49 D3 0.15983 0.10815 0.000001000.00000 50 D4 0.16047 0.13250 0.000001000.00000 51 D5 -0.00137 -0.07172 0.000001000.00000 52 D6 -0.00073 -0.04737 0.000001000.00000 53 D7 -0.00170 -0.01097 0.000001000.00000 54 D8 -0.00299 -0.01842 0.000001000.00000 55 D9 0.01539 -0.01563 0.000001000.00000 56 D10 -0.01682 -0.00844 0.000001000.00000 57 D11 -0.01811 -0.01589 0.000001000.00000 58 D12 0.00027 -0.01309 0.000001000.00000 59 D13 0.00138 -0.00290 0.000001000.00000 60 D14 0.00009 -0.01035 0.000001000.00000 61 D15 0.01847 -0.00755 0.000001000.00000 62 D16 0.05611 0.05648 0.000001000.00000 63 D17 0.15915 0.09666 0.000001000.00000 64 D18 -0.00189 -0.04634 0.000001000.00000 65 D19 0.05691 0.03532 0.000001000.00000 66 D20 0.15995 0.07550 0.000001000.00000 67 D21 -0.00109 -0.06750 0.000001000.00000 68 D22 0.00172 -0.00399 0.000001000.00000 69 D23 -0.00163 -0.00161 0.000001000.00000 70 D24 0.01661 -0.00639 0.000001000.00000 71 D25 -0.01526 0.00156 0.000001000.00000 72 D26 -0.01861 0.00395 0.000001000.00000 73 D27 -0.00037 -0.00083 0.000001000.00000 74 D28 0.00329 -0.00180 0.000001000.00000 75 D29 -0.00006 0.00059 0.000001000.00000 76 D30 0.01818 -0.00419 0.000001000.00000 77 D31 -0.05529 -0.04924 0.000001000.00000 78 D32 -0.05651 -0.04480 0.000001000.00000 79 D33 0.00223 0.04666 0.000001000.00000 80 D34 0.00102 0.05110 0.000001000.00000 81 D35 -0.15913 -0.09636 0.000001000.00000 82 D36 -0.16034 -0.09192 0.000001000.00000 83 D37 -0.05739 -0.04081 0.000001000.00000 84 D38 0.00080 0.08506 0.000001000.00000 85 D39 -0.16012 -0.09323 0.000001000.00000 86 D40 -0.05762 -0.04631 0.000001000.00000 87 D41 0.00057 0.07957 0.000001000.00000 88 D42 -0.16034 -0.09873 0.000001000.00000 RFO step: Lambda0=7.724628512D-07 Lambda=-8.95301707D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01804398 RMS(Int)= 0.00012884 Iteration 2 RMS(Cart)= 0.00016852 RMS(Int)= 0.00003959 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60962 0.00024 0.00000 0.00074 0.00074 2.61036 R2 4.02774 0.00113 0.00000 0.00863 0.00863 4.03637 R3 2.02924 0.00002 0.00000 -0.00001 -0.00001 2.02924 R4 2.03033 -0.00003 0.00000 -0.00011 -0.00011 2.03022 R5 2.61223 -0.00031 0.00000 -0.00058 -0.00057 2.61166 R6 2.03457 -0.00028 0.00000 0.00009 0.00009 2.03465 R7 4.03008 0.00119 0.00000 0.00890 0.00890 4.03898 R8 2.02973 -0.00005 0.00000 -0.00031 -0.00031 2.02942 R9 2.02999 -0.00008 0.00000 0.00010 0.00010 2.03010 R10 2.61014 -0.00018 0.00000 0.00158 0.00157 2.61171 R11 2.03040 -0.00008 0.00000 -0.00020 -0.00020 2.03020 R12 2.02931 -0.00004 0.00000 -0.00007 -0.00007 2.02924 R13 2.61161 0.00007 0.00000 -0.00162 -0.00162 2.60999 R14 2.03478 -0.00037 0.00000 0.00006 0.00006 2.03484 R15 2.02995 -0.00003 0.00000 0.00007 0.00007 2.03002 R16 2.02954 0.00001 0.00000 -0.00022 -0.00022 2.02932 A1 1.80262 0.00001 0.00000 0.00081 0.00068 1.80329 A2 2.09346 -0.00015 0.00000 -0.00229 -0.00227 2.09119 A3 2.06985 0.00003 0.00000 0.00202 0.00203 2.07188 A4 1.75909 0.00023 0.00000 0.00418 0.00425 1.76334 A5 1.59911 0.00004 0.00000 -0.00419 -0.00415 1.59495 A6 2.00211 -0.00002 0.00000 -0.00015 -0.00015 2.00195 A7 2.12010 0.00043 0.00000 0.00020 0.00012 2.12022 A8 2.05224 -0.00026 0.00000 0.00041 0.00043 2.05267 A9 2.05131 -0.00022 0.00000 0.00037 0.00040 2.05172 A10 1.80652 0.00001 0.00000 -0.00251 -0.00264 1.80387 A11 2.08500 -0.00010 0.00000 0.00299 0.00300 2.08800 A12 2.07769 -0.00005 0.00000 -0.00167 -0.00166 2.07603 A13 1.76402 0.00032 0.00000 -0.00449 -0.00441 1.75960 A14 1.59264 -0.00002 0.00000 0.00163 0.00165 1.59429 A15 2.00175 -0.00001 0.00000 0.00141 0.00140 2.00315 A16 1.80104 0.00008 0.00000 0.00145 0.00131 1.80234 A17 1.60313 -0.00010 0.00000 -0.00605 -0.00601 1.59712 A18 1.75281 0.00042 0.00000 0.00281 0.00289 1.75569 A19 2.07078 0.00002 0.00000 0.00355 0.00356 2.07433 A20 2.09361 -0.00019 0.00000 -0.00310 -0.00307 2.09054 A21 2.00316 -0.00002 0.00000 0.00045 0.00045 2.00361 A22 2.11927 0.00041 0.00000 0.00123 0.00115 2.12042 A23 2.05114 -0.00019 0.00000 0.00059 0.00061 2.05176 A24 2.05237 -0.00026 0.00000 -0.00036 -0.00033 2.05204 A25 1.80600 0.00003 0.00000 -0.00165 -0.00178 1.80422 A26 1.59105 0.00006 0.00000 0.00117 0.00119 1.59223 A27 1.76811 0.00018 0.00000 -0.00166 -0.00159 1.76653 A28 2.07522 0.00000 0.00000 -0.00181 -0.00180 2.07342 A29 2.08691 -0.00014 0.00000 0.00216 0.00218 2.08909 A30 2.00112 0.00000 0.00000 0.00071 0.00070 2.00182 D1 1.14841 -0.00032 0.00000 -0.01039 -0.01043 1.13798 D2 -1.62031 -0.00010 0.00000 -0.01340 -0.01341 -1.63372 D3 3.08529 -0.00011 0.00000 -0.00569 -0.00573 3.07956 D4 0.31657 0.00011 0.00000 -0.00870 -0.00871 0.30786 D5 -0.58489 -0.00039 0.00000 -0.00657 -0.00657 -0.59147 D6 2.92957 -0.00017 0.00000 -0.00959 -0.00955 2.92002 D7 -0.03582 0.00011 0.00000 0.02737 0.02738 -0.00844 D8 -2.13246 0.00008 0.00000 0.02919 0.02920 -2.10326 D9 2.13593 0.00004 0.00000 0.02838 0.02839 2.16432 D10 -2.20963 0.00017 0.00000 0.02783 0.02783 -2.18180 D11 1.97692 0.00015 0.00000 0.02964 0.02965 2.00657 D12 -0.03788 0.00011 0.00000 0.02884 0.02884 -0.00904 D13 2.05700 0.00015 0.00000 0.02841 0.02841 2.08540 D14 -0.03964 0.00013 0.00000 0.03023 0.03023 -0.00941 D15 -2.05444 0.00009 0.00000 0.02942 0.02942 -2.02502 D16 -1.11343 0.00023 0.00000 -0.01627 -0.01622 -1.12965 D17 -3.05517 -0.00013 0.00000 -0.01036 -0.01031 -3.06547 D18 0.61711 0.00021 0.00000 -0.01640 -0.01639 0.60072 D19 1.65548 0.00001 0.00000 -0.01325 -0.01324 1.64224 D20 -0.28626 -0.00035 0.00000 -0.00734 -0.00732 -0.29358 D21 -2.89717 -0.00002 0.00000 -0.01338 -0.01341 -2.91057 D22 -0.03806 0.00011 0.00000 0.02956 0.02956 -0.00850 D23 2.05661 0.00011 0.00000 0.03176 0.03175 2.08836 D24 -2.20881 0.00011 0.00000 0.03124 0.03124 -2.17757 D25 2.13004 0.00013 0.00000 0.02995 0.02996 2.16000 D26 -2.05847 0.00014 0.00000 0.03215 0.03216 -2.02632 D27 -0.04071 0.00014 0.00000 0.03164 0.03164 -0.00907 D28 -2.13782 0.00016 0.00000 0.03124 0.03125 -2.10657 D29 -0.04315 0.00016 0.00000 0.03344 0.03344 -0.00971 D30 1.97462 0.00016 0.00000 0.03293 0.03293 2.00754 D31 1.15145 -0.00035 0.00000 -0.01323 -0.01327 1.13818 D32 -1.61490 -0.00016 0.00000 -0.01750 -0.01750 -1.63241 D33 -0.58600 -0.00029 0.00000 -0.00809 -0.00809 -0.59409 D34 2.93084 -0.00010 0.00000 -0.01236 -0.01232 2.91852 D35 3.07945 0.00013 0.00000 -0.01015 -0.01020 3.06925 D36 0.31310 0.00032 0.00000 -0.01441 -0.01443 0.29867 D37 -1.11699 0.00029 0.00000 -0.01357 -0.01351 -1.13051 D38 0.61052 0.00038 0.00000 -0.01376 -0.01375 0.59677 D39 -3.06439 0.00010 0.00000 -0.01138 -0.01133 -3.07571 D40 1.64911 0.00012 0.00000 -0.00910 -0.00909 1.64002 D41 -2.90656 0.00021 0.00000 -0.00930 -0.00933 -2.91589 D42 -0.29829 -0.00007 0.00000 -0.00691 -0.00690 -0.30519 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.057874 0.001800 NO RMS Displacement 0.018045 0.001200 NO Predicted change in Energy=-4.555472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.081750 1.056609 -0.571910 2 6 0 -5.910145 0.326260 -0.617039 3 6 0 -4.877171 0.563553 0.269900 4 6 0 -4.249067 2.546203 -0.222832 5 6 0 -5.087893 2.895002 -1.264368 6 6 0 -6.449567 3.032875 -1.078887 7 1 0 -7.844051 0.889172 -1.309448 8 1 0 -5.669603 -0.174626 -1.539276 9 1 0 -4.736691 2.719470 -2.267025 10 1 0 -6.808109 3.413210 -0.140386 11 1 0 -7.082277 3.245173 -1.920201 12 1 0 -7.445760 1.389814 0.382393 13 1 0 -3.952810 0.027172 0.164255 14 1 0 -5.112789 0.860777 1.274998 15 1 0 -4.478657 2.895388 0.766892 16 1 0 -3.204846 2.381364 -0.411336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381342 0.000000 3 C 2.410792 1.382030 0.000000 4 C 3.219447 2.800487 2.137335 0.000000 5 C 2.799045 2.773729 2.798935 1.382059 0.000000 6 C 2.135956 2.798222 3.223229 2.410784 1.381147 7 H 1.073825 2.129857 3.376795 4.104923 3.409075 8 H 2.108530 1.076693 2.108548 3.339739 3.136332 9 H 3.337338 3.134789 3.332222 2.108678 1.076789 10 H 2.411360 3.250046 3.466612 2.703182 2.119202 11 H 2.570545 3.404728 4.104889 3.375899 2.128451 12 H 1.074347 2.118519 2.700557 3.452879 3.246067 13 H 3.375196 2.128623 1.073922 2.565759 3.399092 14 H 2.706700 2.121624 1.074280 2.414574 3.253778 15 H 3.456819 3.250361 2.417286 1.074335 2.120657 16 H 4.100140 3.403588 2.562263 1.073826 2.130106 6 7 8 9 10 6 C 0.000000 7 H 2.567724 0.000000 8 H 3.332921 2.431606 0.000000 9 H 2.108042 3.731304 3.126617 0.000000 10 H 1.074239 2.968274 4.015676 3.048711 0.000000 11 H 1.073872 2.550306 3.719647 2.428667 1.808630 12 H 2.413998 1.808757 3.048773 4.015775 2.184955 13 H 4.100420 4.249306 2.426956 3.711342 4.439683 14 H 3.470700 3.760314 3.049956 4.017725 3.375253 15 H 2.703755 4.434182 4.020168 3.049947 2.552967 16 H 3.376137 4.955347 3.725635 2.429906 3.757874 11 12 13 14 15 11 H 0.000000 12 H 2.979331 0.000000 13 H 4.949146 3.755673 0.000000 14 H 4.446743 2.553307 1.809474 0.000000 15 H 3.757879 3.349372 2.977642 2.190876 0.000000 16 H 4.249389 4.427022 2.536331 2.965831 1.809706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062096 -1.209180 -0.182996 2 6 0 -1.386968 -0.007690 0.416158 3 6 0 -1.074260 1.201569 -0.175376 4 6 0 1.063046 1.209209 -0.183270 5 6 0 1.386723 0.006826 0.416394 6 6 0 1.073831 -1.201536 -0.174815 7 1 0 -1.266228 -2.132224 0.326338 8 1 0 -1.564372 -0.011564 1.478128 9 1 0 1.562162 0.011303 1.478785 10 1 0 1.101225 -1.275962 -1.246123 11 1 0 1.283976 -2.117914 0.344118 12 1 0 -1.083709 -1.273695 -1.255186 13 1 0 -1.277164 2.117012 0.348174 14 1 0 -1.103735 1.279519 -1.246419 15 1 0 1.087122 1.276950 -1.255197 16 1 0 1.259067 2.131381 0.330810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376532 3.7692911 2.3869899 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9813740853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000083 -0.000197 0.006320 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602777064 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055272 -0.000111745 -0.000100643 2 6 0.000039698 -0.000661632 0.001116833 3 6 -0.000048701 -0.000029733 -0.000890672 4 6 -0.000350251 -0.000442520 -0.000955587 5 6 0.001031936 0.000761250 0.000711970 6 6 -0.000290830 0.000154264 -0.000057032 7 1 0.000074410 -0.000104857 -0.000119585 8 1 -0.000067290 0.000291986 0.000225713 9 1 -0.000116454 0.000001885 0.000391360 10 1 0.000032124 0.000315190 -0.000134920 11 1 -0.000023316 -0.000072474 -0.000055448 12 1 -0.000199283 -0.000238092 -0.000067514 13 1 -0.000169098 -0.000320879 0.000265365 14 1 -0.000087539 -0.000222598 -0.000089292 15 1 0.000152466 0.000141157 -0.000158673 16 1 0.000077399 0.000538796 -0.000081876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116833 RMS 0.000387531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848963 RMS 0.000239310 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 9 10 11 13 14 16 17 18 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 --- -0.10832 0.00300 0.01289 0.01644 0.01758 Eigenvalues --- 0.02009 0.03849 0.04297 0.04995 0.05568 Eigenvalues --- 0.05944 0.06187 0.06242 0.06313 0.07167 Eigenvalues --- 0.07711 0.07980 0.08193 0.08276 0.08596 Eigenvalues --- 0.09823 0.10249 0.14569 0.14955 0.15153 Eigenvalues --- 0.15848 0.19180 0.24100 0.34019 0.35349 Eigenvalues --- 0.37104 0.37223 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37272 0.37392 Eigenvalues --- 0.38502 0.528781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62422 -0.52921 0.20494 0.20223 -0.16074 R10 D4 D3 A1 D35 1 -0.15384 0.13060 0.10573 0.10038 -0.09964 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05460 0.20494 0.00043 -0.10832 2 R2 -0.58783 -0.52921 0.00012 0.00300 3 R3 -0.00001 0.00315 -0.00004 0.01289 4 R4 -0.00001 0.00384 -0.00008 0.01644 5 R5 -0.05449 -0.16074 0.00012 0.01758 6 R6 -0.00001 0.00299 0.00015 0.02009 7 R7 0.58914 0.62422 0.00001 0.03849 8 R8 -0.00001 -0.00289 0.00005 0.04297 9 R9 -0.00001 -0.00619 0.00004 0.04995 10 R10 -0.05435 -0.15384 -0.00039 0.05568 11 R11 -0.00001 -0.00405 0.00020 0.05944 12 R12 -0.00001 -0.00332 0.00009 0.06187 13 R13 0.05471 0.20223 -0.00009 0.06242 14 R14 -0.00001 0.00313 -0.00005 0.06313 15 R15 -0.00001 0.00403 0.00000 0.07167 16 R16 -0.00001 0.00240 -0.00010 0.07711 17 A1 0.11056 0.10038 0.00016 0.07980 18 A2 -0.03901 -0.04077 0.00006 0.08193 19 A3 -0.01459 -0.02560 0.00007 0.08276 20 A4 0.03499 0.00636 0.00003 0.08596 21 A5 -0.00239 0.06352 -0.00005 0.09823 22 A6 -0.02132 -0.02062 -0.00013 0.10249 23 A7 0.00047 0.00604 0.00117 0.14569 24 A8 0.00330 0.00093 0.00015 0.14955 25 A9 -0.00365 -0.01417 0.00066 0.15153 26 A10 -0.11119 -0.09632 -0.00017 0.15848 27 A11 0.03824 0.03727 0.00003 0.19180 28 A12 0.01467 0.02474 0.00101 0.24100 29 A13 -0.03508 0.00777 0.00084 0.34019 30 A14 0.00324 -0.04375 -0.00005 0.35349 31 A15 0.02128 0.00509 0.00011 0.37104 32 A16 -0.11127 -0.09633 -0.00016 0.37223 33 A17 0.00329 -0.04027 -0.00002 0.37229 34 A18 -0.03502 0.00519 -0.00001 0.37230 35 A19 0.01445 0.03074 0.00000 0.37230 36 A20 0.03811 0.03315 0.00001 0.37230 37 A21 0.02123 0.00263 0.00001 0.37231 38 A22 -0.00041 0.00877 -0.00001 0.37235 39 A23 -0.00321 -0.00689 0.00010 0.37272 40 A24 0.00374 -0.00304 -0.00011 0.37392 41 A25 0.11045 0.09544 -0.00079 0.38502 42 A26 -0.00229 0.06999 -0.00052 0.52878 43 A27 0.03501 0.00463 0.000001000.00000 44 A28 -0.01479 -0.02632 0.000001000.00000 45 A29 -0.03899 -0.04162 0.000001000.00000 46 A30 -0.02134 -0.01887 0.000001000.00000 47 D1 0.05689 0.04628 0.000001000.00000 48 D2 0.05727 0.07115 0.000001000.00000 49 D3 0.16009 0.10573 0.000001000.00000 50 D4 0.16047 0.13060 0.000001000.00000 51 D5 -0.00102 -0.08016 0.000001000.00000 52 D6 -0.00064 -0.05529 0.000001000.00000 53 D7 -0.00041 -0.00411 0.000001000.00000 54 D8 -0.00228 -0.01229 0.000001000.00000 55 D9 0.01601 -0.00956 0.000001000.00000 56 D10 -0.01632 -0.00194 0.000001000.00000 57 D11 -0.01819 -0.01012 0.000001000.00000 58 D12 0.00010 -0.00739 0.000001000.00000 59 D13 0.00191 0.00400 0.000001000.00000 60 D14 0.00004 -0.00418 0.000001000.00000 61 D15 0.01833 -0.00145 0.000001000.00000 62 D16 0.05565 0.05589 0.000001000.00000 63 D17 0.15903 0.09605 0.000001000.00000 64 D18 -0.00220 -0.04564 0.000001000.00000 65 D19 0.05668 0.03408 0.000001000.00000 66 D20 0.16006 0.07425 0.000001000.00000 67 D21 -0.00117 -0.06744 0.000001000.00000 68 D22 0.00043 0.00064 0.000001000.00000 69 D23 -0.00220 0.00492 0.000001000.00000 70 D24 0.01612 -0.00062 0.000001000.00000 71 D25 -0.01581 0.00706 0.000001000.00000 72 D26 -0.01844 0.01134 0.000001000.00000 73 D27 -0.00012 0.00580 0.000001000.00000 74 D28 0.00261 0.00344 0.000001000.00000 75 D29 -0.00002 0.00772 0.000001000.00000 76 D30 0.01830 0.00218 0.000001000.00000 77 D31 -0.05542 -0.05414 0.000001000.00000 78 D32 -0.05655 -0.04985 0.000001000.00000 79 D33 0.00229 0.04106 0.000001000.00000 80 D34 0.00117 0.04535 0.000001000.00000 81 D35 -0.15907 -0.09964 0.000001000.00000 82 D36 -0.16020 -0.09535 0.000001000.00000 83 D37 -0.05715 -0.04090 0.000001000.00000 84 D38 0.00090 0.09026 0.000001000.00000 85 D39 -0.16011 -0.09412 0.000001000.00000 86 D40 -0.05744 -0.04598 0.000001000.00000 87 D41 0.00061 0.08518 0.000001000.00000 88 D42 -0.16040 -0.09920 0.000001000.00000 RFO step: Lambda0=1.697392665D-06 Lambda=-3.27084486D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564441 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 0.00006 0.00000 -0.00043 -0.00043 2.60993 R2 4.03637 0.00068 0.00000 0.00814 0.00814 4.04451 R3 2.02924 0.00005 0.00000 0.00014 0.00014 2.02937 R4 2.03022 -0.00007 0.00000 -0.00019 -0.00019 2.03003 R5 2.61166 -0.00058 0.00000 -0.00078 -0.00078 2.61088 R6 2.03465 -0.00034 0.00000 -0.00056 -0.00056 2.03410 R7 4.03898 0.00085 0.00000 0.00448 0.00448 4.04346 R8 2.02942 -0.00001 0.00000 -0.00002 -0.00002 2.02940 R9 2.03010 -0.00013 0.00000 -0.00021 -0.00021 2.02988 R10 2.61171 -0.00085 0.00000 -0.00128 -0.00129 2.61043 R11 2.03020 -0.00013 0.00000 -0.00035 -0.00035 2.02985 R12 2.02924 0.00001 0.00000 0.00010 0.00010 2.02934 R13 2.60999 0.00044 0.00000 0.00048 0.00048 2.61047 R14 2.03484 -0.00040 0.00000 -0.00062 -0.00062 2.03422 R15 2.03002 -0.00002 0.00000 0.00000 0.00000 2.03002 R16 2.02932 0.00004 0.00000 0.00009 0.00009 2.02941 A1 1.80329 -0.00001 0.00000 -0.00003 -0.00004 1.80326 A2 2.09119 -0.00012 0.00000 -0.00151 -0.00151 2.08969 A3 2.07188 0.00005 0.00000 0.00181 0.00181 2.07369 A4 1.76334 0.00015 0.00000 0.00119 0.00119 1.76453 A5 1.59495 0.00004 0.00000 -0.00141 -0.00140 1.59355 A6 2.00195 -0.00001 0.00000 -0.00012 -0.00012 2.00184 A7 2.12022 0.00050 0.00000 0.00221 0.00221 2.12243 A8 2.05267 -0.00027 0.00000 -0.00079 -0.00079 2.05187 A9 2.05172 -0.00028 0.00000 -0.00086 -0.00086 2.05086 A10 1.80387 0.00000 0.00000 -0.00026 -0.00027 1.80360 A11 2.08800 -0.00005 0.00000 0.00066 0.00066 2.08866 A12 2.07603 -0.00009 0.00000 -0.00200 -0.00199 2.07403 A13 1.75960 0.00030 0.00000 0.00227 0.00228 1.76188 A14 1.59429 0.00007 0.00000 0.00185 0.00185 1.59614 A15 2.00315 -0.00004 0.00000 -0.00065 -0.00065 2.00249 A16 1.80234 0.00003 0.00000 0.00104 0.00103 1.80337 A17 1.59712 0.00001 0.00000 -0.00092 -0.00092 1.59620 A18 1.75569 0.00042 0.00000 0.00530 0.00531 1.76100 A19 2.07433 -0.00004 0.00000 -0.00020 -0.00020 2.07413 A20 2.09054 -0.00016 0.00000 -0.00170 -0.00170 2.08883 A21 2.00361 -0.00003 0.00000 -0.00084 -0.00084 2.00276 A22 2.12042 0.00046 0.00000 0.00245 0.00244 2.12286 A23 2.05176 -0.00033 0.00000 -0.00134 -0.00133 2.05042 A24 2.05204 -0.00018 0.00000 -0.00020 -0.00020 2.05184 A25 1.80422 -0.00005 0.00000 -0.00083 -0.00084 1.80339 A26 1.59223 0.00012 0.00000 -0.00013 -0.00013 1.59210 A27 1.76653 0.00007 0.00000 -0.00122 -0.00122 1.76531 A28 2.07342 0.00002 0.00000 0.00107 0.00107 2.07449 A29 2.08909 -0.00006 0.00000 0.00011 0.00011 2.08920 A30 2.00182 -0.00003 0.00000 -0.00003 -0.00003 2.00179 D1 1.13798 -0.00028 0.00000 -0.00465 -0.00465 1.13333 D2 -1.63372 -0.00007 0.00000 -0.00613 -0.00613 -1.63985 D3 3.07956 -0.00016 0.00000 -0.00390 -0.00391 3.07565 D4 0.30786 0.00005 0.00000 -0.00539 -0.00539 0.30247 D5 -0.59147 -0.00034 0.00000 -0.00355 -0.00355 -0.59502 D6 2.92002 -0.00012 0.00000 -0.00504 -0.00504 2.91498 D7 -0.00844 0.00002 0.00000 0.00752 0.00752 -0.00092 D8 -2.10326 -0.00003 0.00000 0.00658 0.00658 -2.09668 D9 2.16432 -0.00004 0.00000 0.00679 0.00679 2.17111 D10 -2.18180 0.00009 0.00000 0.00870 0.00870 -2.17310 D11 2.00657 0.00004 0.00000 0.00775 0.00775 2.01432 D12 -0.00904 0.00004 0.00000 0.00796 0.00796 -0.00108 D13 2.08540 0.00008 0.00000 0.00899 0.00900 2.09440 D14 -0.00941 0.00003 0.00000 0.00805 0.00805 -0.00136 D15 -2.02502 0.00002 0.00000 0.00826 0.00826 -2.01676 D16 -1.12965 0.00020 0.00000 -0.00333 -0.00332 -1.13297 D17 -3.06547 -0.00014 0.00000 -0.00628 -0.00627 -3.07175 D18 0.60072 0.00026 0.00000 -0.00195 -0.00195 0.59878 D19 1.64224 -0.00001 0.00000 -0.00183 -0.00182 1.64042 D20 -0.29358 -0.00035 0.00000 -0.00478 -0.00478 -0.29836 D21 -2.91057 0.00004 0.00000 -0.00045 -0.00045 -2.91102 D22 -0.00850 -0.00001 0.00000 0.00819 0.00820 -0.00030 D23 2.08836 -0.00004 0.00000 0.00790 0.00790 2.09626 D24 -2.17757 -0.00002 0.00000 0.00746 0.00746 -2.17011 D25 2.16000 0.00006 0.00000 0.00977 0.00977 2.16977 D26 -2.02632 0.00002 0.00000 0.00947 0.00947 -2.01685 D27 -0.00907 0.00004 0.00000 0.00904 0.00904 -0.00003 D28 -2.10657 0.00007 0.00000 0.00978 0.00979 -2.09678 D29 -0.00971 0.00004 0.00000 0.00949 0.00949 -0.00022 D30 2.00754 0.00006 0.00000 0.00905 0.00905 2.01659 D31 1.13818 -0.00026 0.00000 -0.00526 -0.00526 1.13291 D32 -1.63241 -0.00008 0.00000 -0.00794 -0.00794 -1.64034 D33 -0.59409 -0.00028 0.00000 -0.00473 -0.00472 -0.59881 D34 2.91852 -0.00010 0.00000 -0.00740 -0.00740 2.91112 D35 3.06925 0.00021 0.00000 0.00127 0.00126 3.07051 D36 0.29867 0.00039 0.00000 -0.00141 -0.00141 0.29726 D37 -1.13051 0.00024 0.00000 -0.00188 -0.00188 -1.13238 D38 0.59677 0.00036 0.00000 -0.00218 -0.00218 0.59459 D39 -3.07571 0.00022 0.00000 0.00018 0.00018 -3.07553 D40 1.64002 0.00003 0.00000 0.00056 0.00057 1.64059 D41 -2.91589 0.00015 0.00000 0.00027 0.00027 -2.91562 D42 -0.30519 0.00001 0.00000 0.00262 0.00262 -0.30256 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.019427 0.001800 NO RMS Displacement 0.005643 0.001200 NO Predicted change in Energy=-1.554092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.082811 1.053473 -0.574649 2 6 0 -5.910038 0.325150 -0.614962 3 6 0 -4.878650 0.563731 0.272834 4 6 0 -4.245670 2.545632 -0.226907 5 6 0 -5.088199 2.897038 -1.263664 6 6 0 -6.449695 3.035639 -1.075545 7 1 0 -7.840350 0.884634 -1.316866 8 1 0 -5.667518 -0.177921 -1.535145 9 1 0 -4.738960 2.725730 -2.267386 10 1 0 -6.807517 3.412252 -0.135270 11 1 0 -7.083794 3.250097 -1.915325 12 1 0 -7.453317 1.385978 0.377281 13 1 0 -3.955791 0.023656 0.173165 14 1 0 -5.117750 0.863702 1.276172 15 1 0 -4.468860 2.896139 0.763614 16 1 0 -3.202266 2.382487 -0.421617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381114 0.000000 3 C 2.411721 1.381617 0.000000 4 C 3.224413 2.802009 2.139705 0.000000 5 C 2.802133 2.776840 2.801617 1.381378 0.000000 6 C 2.140261 2.801807 3.224382 2.412057 1.381401 7 H 1.073899 2.128802 3.376655 4.107147 3.409829 8 H 2.107590 1.076398 2.107404 3.339294 3.140809 9 H 3.339976 3.140814 3.338633 2.106970 1.076463 10 H 2.415094 3.250504 3.464267 2.706010 2.120088 11 H 2.573435 3.409393 4.106977 3.376682 2.128782 12 H 1.074247 2.119343 2.704794 3.463934 3.251120 13 H 3.376093 2.128644 1.073911 2.569913 3.406340 14 H 2.706107 2.119941 1.074168 2.418400 3.253628 15 H 3.466859 3.253837 2.418454 1.074151 2.119773 16 H 4.104671 3.406178 2.569124 1.073880 2.128509 6 7 8 9 10 6 C 0.000000 7 H 2.572739 0.000000 8 H 3.339162 2.428552 0.000000 9 H 2.107876 3.729846 3.135217 0.000000 10 H 1.074240 2.975192 4.018530 3.048960 0.000000 11 H 1.073920 2.554593 3.728495 2.428406 1.808651 12 H 2.416473 1.808667 3.048316 4.019569 2.187590 13 H 4.104983 4.248680 2.426720 3.724359 4.439601 14 H 3.467270 3.759899 3.048069 4.020874 3.367876 15 H 2.706599 4.443141 4.021309 3.047779 2.558062 16 H 3.376392 4.955488 3.724661 2.426130 3.760352 11 12 13 14 15 11 H 0.000000 12 H 2.977839 0.000000 13 H 4.955413 3.759026 0.000000 14 H 4.443632 2.556492 1.808991 0.000000 15 H 3.760304 3.367020 2.977084 2.194214 0.000000 16 H 4.248550 4.438772 2.546694 2.976285 1.809108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070838 -1.205286 -0.178680 2 6 0 -1.388335 0.000504 0.415241 3 6 0 -1.069116 1.206435 -0.178641 4 6 0 1.070589 1.205342 -0.179160 5 6 0 1.388505 -0.000591 0.414862 6 6 0 1.069423 -1.206715 -0.178199 7 1 0 -1.278320 -2.124020 0.337205 8 1 0 -1.567388 0.001065 1.476642 9 1 0 1.567829 0.000524 1.476282 10 1 0 1.092502 -1.279804 -1.249701 11 1 0 1.276273 -2.125047 0.338698 12 1 0 -1.095086 -1.276881 -1.250264 13 1 0 -1.272482 2.124655 0.339818 14 1 0 -1.096558 1.279611 -1.249962 15 1 0 1.097655 1.278253 -1.250492 16 1 0 1.274211 2.123502 0.339242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363381 3.7606948 2.3821073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8729452246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000167 -0.000105 0.002533 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602796461 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053325 -0.000067516 -0.000087807 2 6 -0.000122097 -0.000586313 0.000544980 3 6 0.000078808 0.000177692 -0.000389829 4 6 -0.000050949 -0.000491118 -0.000087411 5 6 -0.000009691 0.000799380 0.000069454 6 6 0.000190404 -0.000021470 -0.000119483 7 1 0.000058903 -0.000017884 -0.000061436 8 1 -0.000017718 0.000213766 -0.000030608 9 1 -0.000201727 -0.000128214 0.000081038 10 1 0.000089609 0.000196116 -0.000083858 11 1 0.000031112 -0.000074754 -0.000031877 12 1 -0.000071952 -0.000104727 -0.000015176 13 1 -0.000080055 -0.000138220 0.000082964 14 1 0.000051647 0.000011066 0.000053264 15 1 0.000062140 -0.000016122 0.000073979 16 1 0.000044892 0.000248319 0.000001805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799380 RMS 0.000209854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363558 RMS 0.000097262 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 9 10 11 13 14 16 17 18 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 --- -0.10901 0.00361 0.01288 0.01655 0.01780 Eigenvalues --- 0.02144 0.03845 0.04292 0.05000 0.05577 Eigenvalues --- 0.05931 0.06194 0.06247 0.06321 0.07191 Eigenvalues --- 0.07702 0.07978 0.08200 0.08283 0.08599 Eigenvalues --- 0.09835 0.10218 0.13125 0.14964 0.15028 Eigenvalues --- 0.15832 0.19190 0.23866 0.34057 0.35355 Eigenvalues --- 0.37109 0.37224 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37274 0.37390 Eigenvalues --- 0.38383 0.528981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61577 -0.53577 0.20506 0.20360 -0.15963 R10 D4 D3 A1 D35 1 -0.15350 0.13311 0.10684 0.10067 -0.09936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05454 0.20506 -0.00014 -0.10901 2 R2 -0.58839 -0.53577 0.00011 0.00361 3 R3 0.00000 0.00322 0.00001 0.01288 4 R4 0.00000 0.00406 -0.00004 0.01655 5 R5 -0.05448 -0.15963 -0.00002 0.01780 6 R6 0.00000 0.00312 -0.00006 0.02144 7 R7 0.58876 0.61577 0.00003 0.03845 8 R8 0.00000 -0.00283 0.00019 0.04292 9 R9 0.00000 -0.00649 0.00002 0.05000 10 R10 -0.05450 -0.15350 0.00006 0.05577 11 R11 0.00000 -0.00427 0.00002 0.05931 12 R12 0.00000 -0.00340 0.00000 0.06194 13 R13 0.05458 0.20360 -0.00001 0.06247 14 R14 0.00000 0.00342 0.00002 0.06321 15 R15 0.00000 0.00431 -0.00009 0.07191 16 R16 0.00000 0.00253 -0.00003 0.07702 17 A1 0.11080 0.10067 -0.00007 0.07978 18 A2 -0.03889 -0.04034 -0.00011 0.08200 19 A3 -0.01463 -0.02650 -0.00009 0.08283 20 A4 0.03509 0.00607 -0.00003 0.08599 21 A5 -0.00277 0.06578 -0.00016 0.09835 22 A6 -0.02133 -0.02128 -0.00012 0.10218 23 A7 0.00002 0.00414 0.00064 0.13125 24 A8 0.00351 0.00185 0.00004 0.14964 25 A9 -0.00350 -0.01365 0.00018 0.15028 26 A10 -0.11101 -0.09507 -0.00007 0.15832 27 A11 0.03866 0.03724 -0.00001 0.19190 28 A12 0.01480 0.02474 0.00033 0.23866 29 A13 -0.03519 0.00710 -0.00014 0.34057 30 A14 0.00302 -0.04388 0.00004 0.35355 31 A15 0.02140 0.00541 -0.00023 0.37109 32 A16 -0.11104 -0.09573 0.00005 0.37224 33 A17 0.00308 -0.03868 0.00000 0.37229 34 A18 -0.03521 0.00285 0.00002 0.37230 35 A19 0.01474 0.03003 0.00002 0.37230 36 A20 0.03859 0.03409 0.00000 0.37230 37 A21 0.02137 0.00323 0.00001 0.37231 38 A22 0.00002 0.00731 0.00004 0.37235 39 A23 -0.00351 -0.00690 -0.00008 0.37274 40 A24 0.00353 -0.00209 -0.00005 0.37390 41 A25 0.11079 0.09637 -0.00018 0.38383 42 A26 -0.00282 0.07129 -0.00006 0.52898 43 A27 0.03512 0.00540 0.000001000.00000 44 A28 -0.01452 -0.02620 0.000001000.00000 45 A29 -0.03894 -0.04217 0.000001000.00000 46 A30 -0.02128 -0.01958 0.000001000.00000 47 D1 0.05634 0.04752 0.000001000.00000 48 D2 0.05694 0.07378 0.000001000.00000 49 D3 0.15966 0.10684 0.000001000.00000 50 D4 0.16026 0.13311 0.000001000.00000 51 D5 -0.00147 -0.08177 0.000001000.00000 52 D6 -0.00087 -0.05550 0.000001000.00000 53 D7 -0.00004 -0.00876 0.000001000.00000 54 D8 -0.00205 -0.01750 0.000001000.00000 55 D9 0.01630 -0.01433 0.000001000.00000 56 D10 -0.01631 -0.00713 0.000001000.00000 57 D11 -0.01832 -0.01587 0.000001000.00000 58 D12 0.00003 -0.01270 0.000001000.00000 59 D13 0.00204 -0.00104 0.000001000.00000 60 D14 0.00002 -0.00977 0.000001000.00000 61 D15 0.01838 -0.00660 0.000001000.00000 62 D16 0.05591 0.05907 0.000001000.00000 63 D17 0.15932 0.09933 0.000001000.00000 64 D18 -0.00180 -0.04160 0.000001000.00000 65 D19 0.05673 0.03593 0.000001000.00000 66 D20 0.16013 0.07620 0.000001000.00000 67 D21 -0.00099 -0.06474 0.000001000.00000 68 D22 0.00004 -0.00531 0.000001000.00000 69 D23 -0.00224 -0.00117 0.000001000.00000 70 D24 0.01613 -0.00623 0.000001000.00000 71 D25 -0.01611 0.00102 0.000001000.00000 72 D26 -0.01839 0.00515 0.000001000.00000 73 D27 -0.00002 0.00009 0.000001000.00000 74 D28 0.00229 -0.00253 0.000001000.00000 75 D29 0.00000 0.00161 0.000001000.00000 76 D30 0.01837 -0.00345 0.000001000.00000 77 D31 -0.05586 -0.05186 0.000001000.00000 78 D32 -0.05668 -0.04615 0.000001000.00000 79 D33 0.00184 0.04128 0.000001000.00000 80 D34 0.00102 0.04700 0.000001000.00000 81 D35 -0.15933 -0.09936 0.000001000.00000 82 D36 -0.16015 -0.09365 0.000001000.00000 83 D37 -0.05635 -0.03779 0.000001000.00000 84 D38 0.00150 0.09568 0.000001000.00000 85 D39 -0.15963 -0.09232 0.000001000.00000 86 D40 -0.05694 -0.04447 0.000001000.00000 87 D41 0.00090 0.08900 0.000001000.00000 88 D42 -0.16023 -0.09901 0.000001000.00000 RFO step: Lambda0=1.780285829D-07 Lambda=-9.40382038D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380852 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60993 0.00003 0.00000 0.00086 0.00086 2.61079 R2 4.04451 0.00036 0.00000 -0.00059 -0.00059 4.04392 R3 2.02937 0.00000 0.00000 0.00007 0.00007 2.02945 R4 2.03003 -0.00002 0.00000 0.00000 0.00000 2.03003 R5 2.61088 -0.00007 0.00000 -0.00027 -0.00027 2.61061 R6 2.03410 -0.00008 0.00000 0.00004 0.00004 2.03413 R7 4.04346 0.00018 0.00000 0.00115 0.00115 4.04460 R8 2.02940 -0.00001 0.00000 -0.00004 -0.00004 2.02936 R9 2.02988 0.00004 0.00000 0.00024 0.00024 2.03012 R10 2.61043 0.00012 0.00000 0.00073 0.00073 2.61115 R11 2.02985 0.00005 0.00000 0.00019 0.00019 2.03004 R12 2.02934 0.00001 0.00000 0.00008 0.00008 2.02942 R13 2.61047 -0.00024 0.00000 -0.00040 -0.00040 2.61007 R14 2.03422 -0.00012 0.00000 -0.00007 -0.00007 2.03415 R15 2.03002 -0.00003 0.00000 -0.00002 -0.00002 2.03000 R16 2.02941 -0.00001 0.00000 0.00001 0.00001 2.02943 A1 1.80326 0.00000 0.00000 0.00134 0.00134 1.80459 A2 2.08969 -0.00004 0.00000 -0.00161 -0.00161 2.08808 A3 2.07369 0.00001 0.00000 0.00063 0.00063 2.07431 A4 1.76453 0.00004 0.00000 0.00057 0.00057 1.76510 A5 1.59355 0.00003 0.00000 0.00067 0.00067 1.59422 A6 2.00184 0.00001 0.00000 -0.00028 -0.00028 2.00155 A7 2.12243 0.00017 0.00000 0.00070 0.00069 2.12312 A8 2.05187 -0.00016 0.00000 -0.00137 -0.00137 2.05050 A9 2.05086 -0.00006 0.00000 -0.00036 -0.00036 2.05050 A10 1.80360 0.00004 0.00000 0.00027 0.00026 1.80386 A11 2.08866 -0.00007 0.00000 0.00016 0.00016 2.08882 A12 2.07403 0.00005 0.00000 -0.00004 -0.00004 2.07400 A13 1.76188 0.00013 0.00000 0.00098 0.00099 1.76287 A14 1.59614 -0.00007 0.00000 -0.00078 -0.00078 1.59536 A15 2.00249 -0.00003 0.00000 -0.00040 -0.00040 2.00209 A16 1.80337 0.00003 0.00000 0.00118 0.00117 1.80455 A17 1.59620 -0.00004 0.00000 -0.00221 -0.00220 1.59400 A18 1.76100 0.00015 0.00000 0.00287 0.00287 1.76387 A19 2.07413 0.00004 0.00000 0.00095 0.00095 2.07508 A20 2.08883 -0.00007 0.00000 -0.00111 -0.00111 2.08772 A21 2.00276 -0.00004 0.00000 -0.00082 -0.00082 2.00195 A22 2.12286 0.00017 0.00000 0.00067 0.00067 2.12353 A23 2.05042 -0.00002 0.00000 0.00005 0.00005 2.05047 A24 2.05184 -0.00019 0.00000 -0.00179 -0.00179 2.05005 A25 1.80339 0.00002 0.00000 0.00079 0.00079 1.80417 A26 1.59210 0.00008 0.00000 0.00282 0.00282 1.59493 A27 1.76531 0.00002 0.00000 -0.00096 -0.00096 1.76435 A28 2.07449 -0.00003 0.00000 -0.00073 -0.00073 2.07376 A29 2.08920 -0.00005 0.00000 -0.00052 -0.00052 2.08868 A30 2.00179 0.00002 0.00000 -0.00005 -0.00005 2.00174 D1 1.13333 -0.00014 0.00000 -0.00465 -0.00465 1.12868 D2 -1.63985 0.00002 0.00000 -0.00138 -0.00138 -1.64123 D3 3.07565 -0.00012 0.00000 -0.00376 -0.00376 3.07189 D4 0.30247 0.00004 0.00000 -0.00049 -0.00049 0.30198 D5 -0.59502 -0.00017 0.00000 -0.00645 -0.00645 -0.60147 D6 2.91498 -0.00002 0.00000 -0.00318 -0.00318 2.91180 D7 -0.00092 0.00001 0.00000 0.00568 0.00568 0.00476 D8 -2.09668 0.00001 0.00000 0.00550 0.00550 -2.09118 D9 2.17111 -0.00002 0.00000 0.00502 0.00502 2.17613 D10 -2.17310 0.00004 0.00000 0.00667 0.00667 -2.16643 D11 2.01432 0.00004 0.00000 0.00650 0.00650 2.02082 D12 -0.00108 0.00001 0.00000 0.00602 0.00602 0.00494 D13 2.09440 0.00003 0.00000 0.00674 0.00674 2.10114 D14 -0.00136 0.00003 0.00000 0.00657 0.00657 0.00520 D15 -2.01676 -0.00001 0.00000 0.00608 0.00608 -2.01068 D16 -1.13297 0.00016 0.00000 -0.00037 -0.00037 -1.13334 D17 -3.07175 0.00000 0.00000 -0.00185 -0.00185 -3.07360 D18 0.59878 0.00011 0.00000 -0.00114 -0.00114 0.59763 D19 1.64042 -0.00002 0.00000 -0.00384 -0.00384 1.63658 D20 -0.29836 -0.00018 0.00000 -0.00532 -0.00532 -0.30368 D21 -2.91102 -0.00007 0.00000 -0.00461 -0.00461 -2.91564 D22 -0.00030 0.00001 0.00000 0.00575 0.00575 0.00545 D23 2.09626 0.00004 0.00000 0.00630 0.00630 2.10256 D24 -2.17011 0.00001 0.00000 0.00531 0.00531 -2.16480 D25 2.16977 0.00000 0.00000 0.00644 0.00645 2.17622 D26 -2.01685 0.00004 0.00000 0.00699 0.00699 -2.00986 D27 -0.00003 0.00000 0.00000 0.00600 0.00600 0.00596 D28 -2.09678 -0.00003 0.00000 0.00597 0.00597 -2.09081 D29 -0.00022 0.00001 0.00000 0.00652 0.00652 0.00630 D30 2.01659 -0.00002 0.00000 0.00553 0.00553 2.02212 D31 1.13291 -0.00011 0.00000 -0.00503 -0.00503 1.12788 D32 -1.64034 0.00007 0.00000 -0.00140 -0.00140 -1.64174 D33 -0.59881 -0.00010 0.00000 -0.00342 -0.00343 -0.60223 D34 2.91112 0.00008 0.00000 0.00020 0.00021 2.91133 D35 3.07051 0.00006 0.00000 -0.00116 -0.00116 3.06935 D36 0.29726 0.00024 0.00000 0.00247 0.00247 0.29973 D37 -1.13238 0.00015 0.00000 -0.00033 -0.00033 -1.13271 D38 0.59459 0.00025 0.00000 0.00325 0.00325 0.59784 D39 -3.07553 0.00014 0.00000 0.00056 0.00056 -3.07497 D40 1.64059 0.00001 0.00000 -0.00359 -0.00359 1.63700 D41 -2.91562 0.00010 0.00000 -0.00001 -0.00001 -2.91563 D42 -0.30256 -0.00001 0.00000 -0.00270 -0.00270 -0.30527 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.011979 0.001800 NO RMS Displacement 0.003808 0.001200 NO Predicted change in Energy=-4.615550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.082955 1.052799 -0.577187 2 6 0 -5.909798 0.324015 -0.613411 3 6 0 -4.879541 0.564262 0.275030 4 6 0 -4.243776 2.544807 -0.229128 5 6 0 -5.089006 2.898738 -1.263338 6 6 0 -6.450086 3.036028 -1.072822 7 1 0 -7.836776 0.883197 -1.323063 8 1 0 -5.665403 -0.178610 -1.533363 9 1 0 -4.743251 2.727458 -2.268230 10 1 0 -6.805826 3.412692 -0.131790 11 1 0 -7.085186 3.251999 -1.911465 12 1 0 -7.458803 1.383147 0.373399 13 1 0 -3.957413 0.022304 0.179105 14 1 0 -5.119827 0.867958 1.277098 15 1 0 -4.462521 2.894461 0.762793 16 1 0 -3.201019 2.382161 -0.427900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412463 1.381476 0.000000 4 C 3.226170 2.802716 2.140311 0.000000 5 C 2.802522 2.779443 2.803610 1.381763 0.000000 6 C 2.139948 2.803210 3.223809 2.412658 1.381189 7 H 1.073937 2.128270 3.376516 4.106980 3.408256 8 H 2.107153 1.076416 2.107065 3.337522 3.142486 9 H 3.337413 3.142578 3.341581 2.107314 1.076425 10 H 2.417494 3.251885 3.462605 2.706806 2.119439 11 H 2.572311 3.411682 4.107257 3.376979 2.128285 12 H 1.074246 2.120135 2.707922 3.471151 3.254514 13 H 3.376820 2.128595 1.073890 2.571319 3.411014 14 H 2.706734 2.119894 1.074294 2.418265 3.252512 15 H 3.471879 3.255109 2.416949 1.074250 2.120780 16 H 4.105962 3.407032 2.572218 1.073922 2.128216 6 7 8 9 10 6 C 0.000000 7 H 2.572977 0.000000 8 H 3.340917 2.426215 0.000000 9 H 2.106538 3.723511 3.136180 0.000000 10 H 1.074229 2.979989 4.020252 3.047645 0.000000 11 H 1.073926 2.553885 3.732000 2.426331 1.808620 12 H 2.416833 1.808534 3.048132 4.019900 2.191038 13 H 4.106492 4.248188 2.426961 3.731601 4.439015 14 H 3.462982 3.760702 3.048220 4.021057 3.362028 15 H 2.709232 4.447648 4.020326 3.048573 2.561234 16 H 3.376374 4.953630 3.721934 2.425804 3.760893 11 12 13 14 15 11 H 0.000000 12 H 2.975366 0.000000 13 H 4.958264 3.761566 0.000000 14 H 4.439957 2.559864 1.808846 0.000000 15 H 3.762693 3.378373 2.974073 2.191638 0.000000 16 H 4.247862 4.446216 2.551375 2.980211 1.808753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072289 -1.204956 -0.176082 2 6 0 -1.389623 0.003064 0.414447 3 6 0 -1.067906 1.207499 -0.180792 4 6 0 1.072399 1.205125 -0.176075 5 6 0 1.389812 -0.003305 0.414023 6 6 0 1.067653 -1.207524 -0.180749 7 1 0 -1.279618 -2.121205 0.344342 8 1 0 -1.567774 0.005483 1.476015 9 1 0 1.568385 -0.006062 1.475530 10 1 0 1.091150 -1.278425 -1.252378 11 1 0 1.274241 -2.126954 0.334311 12 1 0 -1.099880 -1.281373 -1.247252 13 1 0 -1.273019 2.126967 0.334715 14 1 0 -1.091855 1.278472 -1.252472 15 1 0 1.099772 1.282790 -1.247164 16 1 0 1.278325 2.120891 0.345725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352717 3.7583231 2.3803193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299674521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000003 0.000604 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602800812 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048362 -0.000030485 -0.000032249 2 6 -0.000063148 -0.000071105 0.000214251 3 6 -0.000062218 0.000045342 -0.000174589 4 6 -0.000163643 -0.000083879 -0.000260983 5 6 0.000367756 0.000076765 0.000200889 6 6 -0.000157111 0.000042838 0.000041510 7 1 0.000005981 0.000011953 -0.000012233 8 1 0.000014930 0.000079935 0.000031099 9 1 0.000011326 -0.000062317 0.000076004 10 1 -0.000042769 0.000055728 -0.000012990 11 1 0.000000490 -0.000061024 -0.000014530 12 1 0.000003747 -0.000019698 -0.000005836 13 1 -0.000009094 -0.000045120 -0.000000599 14 1 0.000034413 -0.000060107 -0.000022034 15 1 -0.000016711 0.000033173 -0.000057797 16 1 0.000027690 0.000088001 0.000030086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367756 RMS 0.000097472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306873 RMS 0.000053456 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 9 10 11 13 14 16 17 18 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 --- -0.10862 0.00485 0.01290 0.01660 0.01792 Eigenvalues --- 0.02009 0.03841 0.04129 0.05003 0.05598 Eigenvalues --- 0.05928 0.06192 0.06247 0.06323 0.07211 Eigenvalues --- 0.07699 0.07966 0.08192 0.08290 0.08601 Eigenvalues --- 0.09810 0.10203 0.12416 0.14946 0.15021 Eigenvalues --- 0.15839 0.19204 0.23757 0.34111 0.35362 Eigenvalues --- 0.37122 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37278 0.37390 Eigenvalues --- 0.38326 0.529371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62265 -0.52850 0.20568 0.20299 -0.16001 R10 D4 D3 A1 D42 1 -0.15274 0.13090 0.10308 0.10102 -0.09996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05456 0.20568 0.00011 -0.10862 2 R2 -0.58852 -0.52850 -0.00003 0.00485 3 R3 0.00000 0.00326 -0.00001 0.01290 4 R4 0.00000 0.00401 -0.00001 0.01660 5 R5 -0.05443 -0.16001 0.00001 0.01792 6 R6 0.00000 0.00290 0.00005 0.02009 7 R7 0.58878 0.62265 0.00000 0.03841 8 R8 0.00000 -0.00292 0.00005 0.04129 9 R9 0.00000 -0.00643 0.00002 0.05003 10 R10 -0.05454 -0.15274 0.00010 0.05598 11 R11 0.00000 -0.00419 0.00002 0.05928 12 R12 0.00000 -0.00341 0.00003 0.06192 13 R13 0.05450 0.20299 0.00001 0.06247 14 R14 0.00000 0.00302 -0.00002 0.06323 15 R15 0.00000 0.00430 0.00000 0.07211 16 R16 0.00000 0.00247 0.00000 0.07699 17 A1 0.11082 0.10102 -0.00005 0.07966 18 A2 -0.03894 -0.04181 0.00001 0.08192 19 A3 -0.01490 -0.02558 0.00003 0.08290 20 A4 0.03523 0.00712 0.00002 0.08601 21 A5 -0.00287 0.06468 -0.00001 0.09810 22 A6 -0.02142 -0.02130 -0.00002 0.10203 23 A7 -0.00029 0.00641 0.00012 0.12416 24 A8 0.00373 -0.00001 0.00001 0.14946 25 A9 -0.00342 -0.01456 0.00008 0.15021 26 A10 -0.11099 -0.09521 -0.00001 0.15839 27 A11 0.03887 0.03744 0.00003 0.19204 28 A12 0.01468 0.02509 0.00019 0.23757 29 A13 -0.03525 0.00843 0.00029 0.34111 30 A14 0.00308 -0.04621 -0.00005 0.35362 31 A15 0.02140 0.00546 0.00013 0.37122 32 A16 -0.11099 -0.09495 -0.00004 0.37225 33 A17 0.00310 -0.04235 -0.00001 0.37229 34 A18 -0.03527 0.00594 0.00000 0.37230 35 A19 0.01480 0.03167 0.00000 0.37230 36 A20 0.03881 0.03291 -0.00002 0.37230 37 A21 0.02138 0.00293 0.00004 0.37231 38 A22 0.00030 0.00981 -0.00003 0.37236 39 A23 -0.00372 -0.00750 0.00007 0.37278 40 A24 0.00345 -0.00449 0.00000 0.37390 41 A25 0.11087 0.09634 -0.00014 0.38326 42 A26 -0.00294 0.07237 -0.00016 0.52937 43 A27 0.03528 0.00475 0.000001000.00000 44 A28 -0.01470 -0.02657 0.000001000.00000 45 A29 -0.03907 -0.04263 0.000001000.00000 46 A30 -0.02141 -0.01936 0.000001000.00000 47 D1 0.05624 0.04309 0.000001000.00000 48 D2 0.05686 0.07091 0.000001000.00000 49 D3 0.15953 0.10308 0.000001000.00000 50 D4 0.16015 0.13090 0.000001000.00000 51 D5 -0.00151 -0.08557 0.000001000.00000 52 D6 -0.00089 -0.05776 0.000001000.00000 53 D7 0.00023 -0.00299 0.000001000.00000 54 D8 -0.00197 -0.01217 0.000001000.00000 55 D9 0.01643 -0.00943 0.000001000.00000 56 D10 -0.01622 -0.00043 0.000001000.00000 57 D11 -0.01842 -0.00961 0.000001000.00000 58 D12 -0.00002 -0.00686 0.000001000.00000 59 D13 0.00220 0.00576 0.000001000.00000 60 D14 0.00000 -0.00342 0.000001000.00000 61 D15 0.01840 -0.00068 0.000001000.00000 62 D16 0.05582 0.05836 0.000001000.00000 63 D17 0.15928 0.09701 0.000001000.00000 64 D18 -0.00183 -0.04501 0.000001000.00000 65 D19 0.05665 0.03350 0.000001000.00000 66 D20 0.16011 0.07215 0.000001000.00000 67 D21 -0.00100 -0.06988 0.000001000.00000 68 D22 -0.00022 -0.00032 0.000001000.00000 69 D23 -0.00224 0.00474 0.000001000.00000 70 D24 0.01620 -0.00119 0.000001000.00000 71 D25 -0.01638 0.00660 0.000001000.00000 72 D26 -0.01841 0.01166 0.000001000.00000 73 D27 0.00004 0.00573 0.000001000.00000 74 D28 0.00203 0.00271 0.000001000.00000 75 D29 0.00001 0.00777 0.000001000.00000 76 D30 0.01846 0.00184 0.000001000.00000 77 D31 -0.05591 -0.05598 0.000001000.00000 78 D32 -0.05669 -0.04830 0.000001000.00000 79 D33 0.00180 0.04062 0.000001000.00000 80 D34 0.00103 0.04831 0.000001000.00000 81 D35 -0.15930 -0.09961 0.000001000.00000 82 D36 -0.16007 -0.09193 0.000001000.00000 83 D37 -0.05609 -0.03825 0.000001000.00000 84 D38 0.00160 0.09635 0.000001000.00000 85 D39 -0.15946 -0.09167 0.000001000.00000 86 D40 -0.05677 -0.04654 0.000001000.00000 87 D41 0.00092 0.08806 0.000001000.00000 88 D42 -0.16014 -0.09996 0.000001000.00000 RFO step: Lambda0=1.017076984D-07 Lambda=-1.36871050D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086040 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.00006 0.00000 -0.00028 -0.00028 2.61051 R2 4.04392 0.00002 0.00000 0.00004 0.00004 4.04396 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R4 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R5 2.61061 -0.00015 0.00000 -0.00001 -0.00001 2.61060 R6 2.03413 -0.00006 0.00000 -0.00008 -0.00008 2.03405 R7 4.04460 0.00007 0.00000 -0.00094 -0.00094 4.04366 R8 2.02936 0.00002 0.00000 0.00005 0.00005 2.02941 R9 2.03012 -0.00005 0.00000 -0.00008 -0.00008 2.03004 R10 2.61115 -0.00031 0.00000 -0.00049 -0.00049 2.61067 R11 2.03004 -0.00004 0.00000 -0.00006 -0.00006 2.02998 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61007 0.00020 0.00000 0.00040 0.00040 2.61047 R14 2.03415 -0.00006 0.00000 -0.00006 -0.00006 2.03409 R15 2.03000 0.00002 0.00000 0.00006 0.00006 2.03006 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02943 A1 1.80459 -0.00001 0.00000 -0.00011 -0.00011 1.80448 A2 2.08808 -0.00002 0.00000 -0.00003 -0.00003 2.08805 A3 2.07431 0.00002 0.00000 0.00009 0.00009 2.07440 A4 1.76510 0.00001 0.00000 -0.00030 -0.00030 1.76480 A5 1.59422 0.00000 0.00000 0.00031 0.00031 1.59454 A6 2.00155 0.00000 0.00000 0.00001 0.00001 2.00156 A7 2.12312 0.00009 0.00000 0.00021 0.00021 2.12333 A8 2.05050 -0.00004 0.00000 -0.00014 -0.00014 2.05036 A9 2.05050 -0.00007 0.00000 -0.00028 -0.00028 2.05022 A10 1.80386 0.00000 0.00000 0.00026 0.00026 1.80413 A11 2.08882 0.00000 0.00000 -0.00017 -0.00017 2.08864 A12 2.07400 -0.00002 0.00000 -0.00016 -0.00016 2.07384 A13 1.76287 0.00002 0.00000 0.00047 0.00047 1.76334 A14 1.59536 0.00003 0.00000 0.00034 0.00034 1.59571 A15 2.00209 -0.00001 0.00000 -0.00022 -0.00022 2.00187 A16 1.80455 -0.00001 0.00000 0.00002 0.00002 1.80457 A17 1.59400 0.00003 0.00000 0.00067 0.00067 1.59467 A18 1.76387 0.00005 0.00000 0.00034 0.00034 1.76421 A19 2.07508 -0.00001 0.00000 -0.00047 -0.00047 2.07461 A20 2.08772 -0.00002 0.00000 0.00008 0.00008 2.08780 A21 2.00195 -0.00001 0.00000 -0.00013 -0.00014 2.00181 A22 2.12353 0.00008 0.00000 0.00010 0.00010 2.12363 A23 2.05047 -0.00010 0.00000 -0.00044 -0.00044 2.05003 A24 2.05005 0.00001 0.00000 0.00024 0.00024 2.05029 A25 1.80417 -0.00004 0.00000 -0.00005 -0.00005 1.80413 A26 1.59493 0.00004 0.00000 0.00003 0.00003 1.59496 A27 1.76435 -0.00002 0.00000 -0.00023 -0.00023 1.76412 A28 2.07376 0.00001 0.00000 0.00041 0.00041 2.07417 A29 2.08868 0.00001 0.00000 -0.00017 -0.00017 2.08852 A30 2.00174 -0.00001 0.00000 -0.00011 -0.00011 2.00163 D1 1.12868 -0.00004 0.00000 0.00024 0.00024 1.12892 D2 -1.64123 0.00001 0.00000 0.00093 0.00093 -1.64030 D3 3.07189 -0.00004 0.00000 -0.00024 -0.00024 3.07166 D4 0.30198 0.00000 0.00000 0.00046 0.00046 0.30244 D5 -0.60147 -0.00004 0.00000 -0.00010 -0.00010 -0.60157 D6 2.91180 0.00001 0.00000 0.00060 0.00060 2.91240 D7 0.00476 -0.00002 0.00000 -0.00117 -0.00117 0.00359 D8 -2.09118 -0.00004 0.00000 -0.00160 -0.00160 -2.09278 D9 2.17613 -0.00003 0.00000 -0.00147 -0.00147 2.17466 D10 -2.16643 0.00000 0.00000 -0.00096 -0.00096 -2.16739 D11 2.02082 -0.00002 0.00000 -0.00139 -0.00139 2.01943 D12 0.00494 -0.00001 0.00000 -0.00126 -0.00126 0.00368 D13 2.10114 0.00000 0.00000 -0.00101 -0.00101 2.10014 D14 0.00520 -0.00002 0.00000 -0.00144 -0.00144 0.00377 D15 -2.01068 -0.00001 0.00000 -0.00131 -0.00131 -2.01198 D16 -1.13334 0.00002 0.00000 0.00075 0.00075 -1.13259 D17 -3.07360 -0.00001 0.00000 0.00006 0.00006 -3.07354 D18 0.59763 0.00004 0.00000 0.00126 0.00126 0.59889 D19 1.63658 -0.00003 0.00000 0.00008 0.00008 1.63666 D20 -0.30368 -0.00005 0.00000 -0.00061 -0.00061 -0.30429 D21 -2.91564 0.00000 0.00000 0.00059 0.00059 -2.91505 D22 0.00545 -0.00003 0.00000 -0.00137 -0.00137 0.00408 D23 2.10256 -0.00004 0.00000 -0.00167 -0.00167 2.10089 D24 -2.16480 -0.00003 0.00000 -0.00161 -0.00161 -2.16642 D25 2.17622 -0.00002 0.00000 -0.00126 -0.00126 2.17496 D26 -2.00986 -0.00002 0.00000 -0.00156 -0.00156 -2.01141 D27 0.00596 -0.00002 0.00000 -0.00150 -0.00150 0.00446 D28 -2.09081 -0.00002 0.00000 -0.00135 -0.00135 -2.09216 D29 0.00630 -0.00003 0.00000 -0.00165 -0.00165 0.00465 D30 2.02212 -0.00002 0.00000 -0.00159 -0.00159 2.02053 D31 1.12788 -0.00002 0.00000 0.00057 0.00057 1.12845 D32 -1.64174 0.00001 0.00000 0.00083 0.00083 -1.64091 D33 -0.60223 -0.00004 0.00000 -0.00008 -0.00008 -0.60232 D34 2.91133 -0.00001 0.00000 0.00018 0.00018 2.91151 D35 3.06935 0.00003 0.00000 0.00105 0.00105 3.07040 D36 0.29973 0.00007 0.00000 0.00131 0.00131 0.30104 D37 -1.13271 0.00001 0.00000 0.00064 0.00064 -1.13207 D38 0.59784 0.00005 0.00000 0.00079 0.00079 0.59863 D39 -3.07497 0.00007 0.00000 0.00104 0.00104 -3.07394 D40 1.63700 -0.00004 0.00000 0.00024 0.00024 1.63724 D41 -2.91563 -0.00001 0.00000 0.00039 0.00039 -2.91525 D42 -0.30527 0.00001 0.00000 0.00064 0.00064 -0.30463 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-6.335265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083027 1.053006 -0.576516 2 6 0 -5.910084 0.324187 -0.613314 3 6 0 -4.879155 0.564228 0.274394 4 6 0 -4.244071 2.544719 -0.228729 5 6 0 -5.088716 2.898571 -1.263099 6 6 0 -6.450093 3.035969 -1.073234 7 1 0 -7.837173 0.883521 -1.322092 8 1 0 -5.666063 -0.177951 -1.533580 9 1 0 -4.742273 2.726839 -2.267643 10 1 0 -6.806669 3.413370 -0.132778 11 1 0 -7.084745 3.250982 -1.912468 12 1 0 -7.458433 1.383461 0.374205 13 1 0 -3.957241 0.021993 0.177655 14 1 0 -5.118849 0.866854 1.276879 15 1 0 -4.463563 2.894712 0.762872 16 1 0 -3.201032 2.382957 -0.426822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381422 0.000000 3 C 2.412469 1.381470 0.000000 4 C 3.225809 2.802547 2.139815 0.000000 5 C 2.802639 2.779266 2.803026 1.381506 0.000000 6 C 2.139971 2.803015 3.223887 2.412685 1.381403 7 H 1.073938 2.128119 3.376475 4.106751 3.408507 8 H 2.106897 1.076373 2.106852 3.337310 3.141891 9 H 3.337777 3.142184 3.340295 2.106785 1.076393 10 H 2.417560 3.252357 3.463915 2.707521 2.119907 11 H 2.572132 3.410829 4.106779 3.376864 2.128380 12 H 1.074244 2.120056 2.708095 3.470472 3.254517 13 H 3.376730 2.128508 1.073919 2.571297 3.410382 14 H 2.706977 2.119757 1.074250 2.418125 3.252733 15 H 3.470942 3.254829 2.417123 1.074218 2.120233 16 H 4.106223 3.407679 2.572075 1.073936 2.128044 6 7 8 9 10 6 C 0.000000 7 H 2.572732 0.000000 8 H 3.340045 2.425937 0.000000 9 H 2.106851 3.724284 3.135290 0.000000 10 H 1.074261 2.979352 4.020052 3.048066 0.000000 11 H 1.073931 2.553343 3.730120 2.426530 1.808588 12 H 2.417150 1.808537 3.047989 4.020143 2.191428 13 H 4.106468 4.247981 2.426598 3.729872 4.440388 14 H 3.464145 3.760879 3.047908 4.020571 3.364612 15 H 2.708789 4.446707 4.020070 3.047930 2.561511 16 H 3.376488 4.954152 3.722841 2.425346 3.761493 11 12 13 14 15 11 H 0.000000 12 H 2.975928 0.000000 13 H 4.957445 3.761724 0.000000 14 H 4.440804 2.560343 1.808706 0.000000 15 H 3.762308 3.377009 2.975123 2.192217 0.000000 16 H 4.247804 4.445908 2.551743 2.979797 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072615 -1.204562 -0.176552 2 6 0 -1.389561 0.003244 0.414275 3 6 0 -1.067325 1.207898 -0.180227 4 6 0 1.072485 1.204668 -0.176643 5 6 0 1.389697 -0.003273 0.413961 6 6 0 1.067350 -1.208009 -0.180157 7 1 0 -1.280259 -2.120891 0.343610 8 1 0 -1.567286 0.005318 1.475872 9 1 0 1.567986 -0.005082 1.475484 10 1 0 1.091382 -1.280191 -1.251721 11 1 0 1.273066 -2.127025 0.335999 12 1 0 -1.100042 -1.280699 -1.247743 13 1 0 -1.272301 2.127075 0.335914 14 1 0 -1.092178 1.279628 -1.251791 15 1 0 1.100034 1.281303 -1.247770 16 1 0 1.279421 2.120766 0.344201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353466 3.7589573 2.3805110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8384979895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000001 0.000134 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602801714 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034647 -0.000028058 -0.000017819 2 6 -0.000004191 -0.000095916 0.000123496 3 6 -0.000012830 0.000015641 -0.000087207 4 6 -0.000022357 -0.000082030 -0.000028602 5 6 0.000020486 0.000146409 0.000033087 6 6 0.000036034 0.000025467 -0.000030393 7 1 0.000001702 0.000012415 -0.000007708 8 1 0.000006095 0.000043617 -0.000002511 9 1 -0.000046866 -0.000043084 0.000021259 10 1 0.000006885 0.000032598 -0.000021107 11 1 0.000009690 -0.000037207 -0.000014951 12 1 0.000008505 -0.000002946 -0.000003003 13 1 -0.000012529 -0.000020388 -0.000012601 14 1 0.000036348 -0.000015629 0.000016050 15 1 -0.000005217 0.000001680 0.000007319 16 1 0.000012893 0.000047429 0.000024690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146409 RMS 0.000041916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056363 RMS 0.000020525 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 9 10 11 13 14 16 17 18 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 --- -0.10984 0.00047 0.01273 0.01703 0.01800 Eigenvalues --- 0.01851 0.03794 0.03899 0.04998 0.05485 Eigenvalues --- 0.05921 0.06199 0.06250 0.06340 0.07213 Eigenvalues --- 0.07696 0.07893 0.08196 0.08327 0.08605 Eigenvalues --- 0.09733 0.10128 0.11559 0.14940 0.15081 Eigenvalues --- 0.15831 0.19208 0.23337 0.34173 0.35366 Eigenvalues --- 0.37143 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37241 0.37293 0.37387 Eigenvalues --- 0.38255 0.529811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.61594 -0.53268 0.20676 0.20391 -0.15859 R10 D4 D3 D35 D42 1 -0.15493 0.12874 0.10339 -0.10225 -0.10176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05453 0.20391 -0.00002 -0.10984 2 R2 -0.58863 -0.53268 -0.00007 0.00047 3 R3 0.00000 0.00325 0.00001 0.01273 4 R4 0.00000 0.00416 -0.00001 0.01703 5 R5 -0.05446 -0.15859 -0.00004 0.01800 6 R6 0.00000 0.00282 0.00000 0.01851 7 R7 0.58868 0.61594 -0.00004 0.03794 8 R8 0.00000 -0.00283 0.00003 0.03899 9 R9 0.00000 -0.00695 0.00001 0.04998 10 R10 -0.05454 -0.15493 0.00003 0.05485 11 R11 0.00000 -0.00495 -0.00001 0.05921 12 R12 0.00000 -0.00336 0.00000 0.06199 13 R13 0.05449 0.20676 0.00001 0.06250 14 R14 0.00000 0.00348 0.00000 0.06340 15 R15 0.00000 0.00501 -0.00003 0.07213 16 R16 0.00000 0.00252 0.00000 0.07696 17 A1 0.11088 0.10147 0.00003 0.07893 18 A2 -0.03893 -0.04206 -0.00001 0.08196 19 A3 -0.01488 -0.02604 -0.00002 0.08327 20 A4 0.03525 0.00862 0.00000 0.08605 21 A5 -0.00295 0.06530 -0.00005 0.09733 22 A6 -0.02143 -0.02190 -0.00002 0.10128 23 A7 -0.00022 0.00418 0.00009 0.11559 24 A8 0.00369 0.00153 0.00000 0.14940 25 A9 -0.00347 -0.01317 -0.00003 0.15081 26 A10 -0.11095 -0.09458 -0.00001 0.15831 27 A11 0.03893 0.03874 0.00000 0.19208 28 A12 0.01477 0.02384 0.00009 0.23337 29 A13 -0.03527 0.00599 0.00000 0.34173 30 A14 0.00302 -0.04618 0.00001 0.35366 31 A15 0.02143 0.00640 -0.00006 0.37143 32 A16 -0.11094 -0.09400 0.00000 0.37227 33 A17 0.00303 -0.04374 0.00000 0.37229 34 A18 -0.03528 0.00505 0.00000 0.37230 35 A19 0.01486 0.03123 0.00000 0.37230 36 A20 0.03889 0.03303 0.00000 0.37230 37 A21 0.02142 0.00404 0.00000 0.37232 38 A22 0.00023 0.00752 -0.00002 0.37241 39 A23 -0.00370 -0.00781 0.00003 0.37293 40 A24 0.00348 -0.00149 -0.00001 0.37387 41 A25 0.11092 0.09623 -0.00003 0.38255 42 A26 -0.00302 0.07297 -0.00002 0.52981 43 A27 0.03528 0.00554 0.000001000.00000 44 A28 -0.01472 -0.02671 0.000001000.00000 45 A29 -0.03901 -0.04216 0.000001000.00000 46 A30 -0.02141 -0.02035 0.000001000.00000 47 D1 0.05610 0.04134 0.000001000.00000 48 D2 0.05679 0.06669 0.000001000.00000 49 D3 0.15943 0.10339 0.000001000.00000 50 D4 0.16012 0.12874 0.000001000.00000 51 D5 -0.00162 -0.08820 0.000001000.00000 52 D6 -0.00093 -0.06285 0.000001000.00000 53 D7 0.00018 0.00051 0.000001000.00000 54 D8 -0.00201 -0.00871 0.000001000.00000 55 D9 0.01640 -0.00517 0.000001000.00000 56 D10 -0.01624 0.00258 0.000001000.00000 57 D11 -0.01844 -0.00664 0.000001000.00000 58 D12 -0.00002 -0.00310 0.000001000.00000 59 D13 0.00219 0.00907 0.000001000.00000 60 D14 0.00000 -0.00015 0.000001000.00000 61 D15 0.01842 0.00339 0.000001000.00000 62 D16 0.05593 0.05534 0.000001000.00000 63 D17 0.15935 0.09595 0.000001000.00000 64 D18 -0.00173 -0.04803 0.000001000.00000 65 D19 0.05670 0.03297 0.000001000.00000 66 D20 0.16012 0.07358 0.000001000.00000 67 D21 -0.00096 -0.07040 0.000001000.00000 68 D22 -0.00017 0.00371 0.000001000.00000 69 D23 -0.00222 0.00799 0.000001000.00000 70 D24 0.01622 0.00276 0.000001000.00000 71 D25 -0.01636 0.01123 0.000001000.00000 72 D26 -0.01841 0.01551 0.000001000.00000 73 D27 0.00003 0.01027 0.000001000.00000 74 D28 0.00206 0.00800 0.000001000.00000 75 D29 0.00001 0.01228 0.000001000.00000 76 D30 0.01845 0.00704 0.000001000.00000 77 D31 -0.05600 -0.05822 0.000001000.00000 78 D32 -0.05673 -0.05239 0.000001000.00000 79 D33 0.00170 0.03956 0.000001000.00000 80 D34 0.00098 0.04539 0.000001000.00000 81 D35 -0.15937 -0.10225 0.000001000.00000 82 D36 -0.16009 -0.09642 0.000001000.00000 83 D37 -0.05599 -0.04013 0.000001000.00000 84 D38 0.00170 0.09514 0.000001000.00000 85 D39 -0.15938 -0.09465 0.000001000.00000 86 D40 -0.05672 -0.04724 0.000001000.00000 87 D41 0.00096 0.08803 0.000001000.00000 88 D42 -0.16012 -0.10176 0.000001000.00000 RFO step: Lambda0=2.759735968D-09 Lambda=-9.30798863D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01766044 RMS(Int)= 0.00012359 Iteration 2 RMS(Cart)= 0.00016523 RMS(Int)= 0.00003896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61051 0.00002 0.00000 0.00182 0.00182 2.61233 R2 4.04396 0.00006 0.00000 -0.00096 -0.00096 4.04300 R3 2.02945 0.00000 0.00000 -0.00004 -0.00004 2.02941 R4 2.03003 -0.00001 0.00000 0.00021 0.00021 2.03023 R5 2.61060 -0.00004 0.00000 -0.00011 -0.00012 2.61048 R6 2.03405 -0.00002 0.00000 0.00038 0.00038 2.03443 R7 4.04366 0.00003 0.00000 0.00289 0.00288 4.04655 R8 2.02941 0.00000 0.00000 -0.00001 -0.00001 2.02940 R9 2.03004 0.00000 0.00000 0.00025 0.00025 2.03029 R10 2.61067 0.00001 0.00000 0.00208 0.00209 2.61275 R11 2.02998 0.00001 0.00000 0.00071 0.00071 2.03069 R12 2.02944 0.00000 0.00000 -0.00023 -0.00023 2.02921 R13 2.61047 -0.00005 0.00000 -0.00191 -0.00191 2.60856 R14 2.03409 -0.00003 0.00000 0.00000 0.00000 2.03409 R15 2.03006 -0.00001 0.00000 -0.00052 -0.00052 2.02954 R16 2.02943 0.00000 0.00000 0.00010 0.00010 2.02954 A1 1.80448 -0.00001 0.00000 -0.00053 -0.00065 1.80383 A2 2.08805 0.00000 0.00000 0.00189 0.00191 2.08995 A3 2.07440 0.00000 0.00000 -0.00096 -0.00095 2.07346 A4 1.76480 0.00000 0.00000 -0.00447 -0.00440 1.76040 A5 1.59454 0.00000 0.00000 0.00218 0.00220 1.59673 A6 2.00156 0.00000 0.00000 0.00050 0.00049 2.00205 A7 2.12333 0.00005 0.00000 0.00101 0.00095 2.12428 A8 2.05036 -0.00003 0.00000 -0.00104 -0.00101 2.04935 A9 2.05022 -0.00002 0.00000 -0.00097 -0.00095 2.04927 A10 1.80413 0.00000 0.00000 0.00134 0.00120 1.80533 A11 2.08864 -0.00001 0.00000 -0.00344 -0.00342 2.08522 A12 2.07384 0.00001 0.00000 0.00370 0.00372 2.07756 A13 1.76334 0.00002 0.00000 0.00409 0.00416 1.76750 A14 1.59571 -0.00001 0.00000 -0.00418 -0.00415 1.59156 A15 2.00187 -0.00001 0.00000 -0.00085 -0.00086 2.00101 A16 1.80457 0.00000 0.00000 -0.00143 -0.00157 1.80300 A17 1.59467 0.00001 0.00000 0.00317 0.00320 1.59787 A18 1.76421 0.00002 0.00000 -0.00406 -0.00399 1.76023 A19 2.07461 0.00001 0.00000 -0.00055 -0.00055 2.07406 A20 2.08780 -0.00001 0.00000 0.00239 0.00241 2.09021 A21 2.00181 -0.00001 0.00000 -0.00067 -0.00068 2.00113 A22 2.12363 0.00005 0.00000 0.00020 0.00012 2.12375 A23 2.05003 -0.00001 0.00000 0.00165 0.00167 2.05171 A24 2.05029 -0.00005 0.00000 -0.00306 -0.00303 2.04725 A25 1.80413 0.00000 0.00000 0.00213 0.00200 1.80613 A26 1.59496 0.00002 0.00000 -0.00135 -0.00133 1.59363 A27 1.76412 -0.00001 0.00000 0.00180 0.00187 1.76599 A28 2.07417 -0.00001 0.00000 0.00036 0.00036 2.07453 A29 2.08852 0.00000 0.00000 -0.00231 -0.00229 2.08622 A30 2.00163 0.00000 0.00000 0.00068 0.00067 2.00231 D1 1.12892 -0.00002 0.00000 0.01185 0.01180 1.14072 D2 -1.64030 0.00001 0.00000 0.01507 0.01505 -1.62525 D3 3.07166 -0.00003 0.00000 0.00681 0.00676 3.07842 D4 0.30244 0.00000 0.00000 0.01003 0.01002 0.31245 D5 -0.60157 -0.00002 0.00000 0.00989 0.00989 -0.59168 D6 2.91240 0.00002 0.00000 0.01311 0.01314 2.92554 D7 0.00359 -0.00001 0.00000 -0.02713 -0.02713 -0.02354 D8 -2.09278 -0.00001 0.00000 -0.02746 -0.02746 -2.12024 D9 2.17466 -0.00001 0.00000 -0.02807 -0.02807 2.14659 D10 -2.16739 0.00000 0.00000 -0.02711 -0.02712 -2.19451 D11 2.01943 0.00000 0.00000 -0.02745 -0.02744 1.99198 D12 0.00368 -0.00001 0.00000 -0.02805 -0.02805 -0.02438 D13 2.10014 0.00000 0.00000 -0.02758 -0.02759 2.07255 D14 0.00377 0.00000 0.00000 -0.02791 -0.02791 -0.02415 D15 -2.01198 -0.00001 0.00000 -0.02852 -0.02852 -2.04050 D16 -1.13259 0.00003 0.00000 0.01585 0.01589 -1.11670 D17 -3.07354 0.00001 0.00000 0.01145 0.01150 -3.06204 D18 0.59889 0.00003 0.00000 0.01290 0.01290 0.61180 D19 1.63666 0.00000 0.00000 0.01262 0.01263 1.64928 D20 -0.30429 -0.00002 0.00000 0.00822 0.00823 -0.29606 D21 -2.91505 -0.00001 0.00000 0.00967 0.00964 -2.90541 D22 0.00408 -0.00001 0.00000 -0.02875 -0.02874 -0.02466 D23 2.10089 0.00000 0.00000 -0.02865 -0.02865 2.07224 D24 -2.16642 -0.00001 0.00000 -0.02910 -0.02910 -2.19552 D25 2.17496 -0.00002 0.00000 -0.03028 -0.03027 2.14469 D26 -2.01141 -0.00001 0.00000 -0.03018 -0.03018 -2.04159 D27 0.00446 -0.00001 0.00000 -0.03063 -0.03063 -0.02617 D28 -2.09216 -0.00002 0.00000 -0.03162 -0.03161 -2.12377 D29 0.00465 -0.00001 0.00000 -0.03152 -0.03152 -0.02686 D30 2.02053 -0.00002 0.00000 -0.03197 -0.03197 1.98856 D31 1.12845 -0.00001 0.00000 0.01337 0.01332 1.14177 D32 -1.64091 0.00003 0.00000 0.01768 0.01767 -1.62324 D33 -0.60232 -0.00001 0.00000 0.01064 0.01064 -0.59168 D34 2.91151 0.00002 0.00000 0.01495 0.01499 2.92649 D35 3.07040 0.00001 0.00000 0.00845 0.00840 3.07880 D36 0.30104 0.00005 0.00000 0.01276 0.01275 0.31379 D37 -1.13207 0.00003 0.00000 0.01347 0.01352 -1.11856 D38 0.59863 0.00004 0.00000 0.01325 0.01325 0.61188 D39 -3.07394 0.00004 0.00000 0.01084 0.01088 -3.06306 D40 1.63724 0.00000 0.00000 0.01012 0.01013 1.64737 D41 -2.91525 0.00001 0.00000 0.00990 0.00987 -2.90538 D42 -0.30463 0.00001 0.00000 0.00748 0.00749 -0.29713 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.056049 0.001800 NO RMS Displacement 0.017657 0.001200 NO Predicted change in Energy=-4.725255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083248 1.058348 -0.564217 2 6 0 -5.913039 0.324052 -0.613372 3 6 0 -4.872210 0.556970 0.264530 4 6 0 -4.251530 2.549048 -0.216851 5 6 0 -5.086686 2.898773 -1.261751 6 6 0 -6.449276 3.033769 -1.086793 7 1 0 -7.848786 0.890590 -1.298453 8 1 0 -5.679105 -0.174532 -1.538414 9 1 0 -4.732603 2.722059 -2.262760 10 1 0 -6.816265 3.424319 -0.156074 11 1 0 -7.074675 3.235352 -1.936313 12 1 0 -7.442695 1.396022 0.390251 13 1 0 -3.951634 0.016371 0.147995 14 1 0 -5.096789 0.846988 1.274357 15 1 0 -4.488130 2.893284 0.773236 16 1 0 -3.204514 2.396003 -0.399642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382387 0.000000 3 C 2.413895 1.381408 0.000000 4 C 3.218925 2.805076 2.141342 0.000000 5 C 2.803565 2.780728 2.803493 1.382610 0.000000 6 C 2.139461 2.802542 3.232296 2.412849 1.380393 7 H 1.073915 2.130121 3.378494 4.106166 3.415163 8 H 2.107289 1.076576 2.106367 3.346997 3.142087 9 H 3.343429 3.140756 3.330809 2.108816 1.076393 10 H 2.415716 3.261380 3.489692 2.710657 2.119001 11 H 2.573338 3.402240 4.107102 3.376050 2.126128 12 H 1.074353 2.120430 2.706882 3.446967 3.246252 13 H 3.376384 2.126372 1.073913 2.576335 3.403523 14 H 2.714967 2.122085 1.074382 2.415610 3.262172 15 H 3.448247 3.248692 2.421707 1.074593 2.121195 16 H 4.106212 3.416836 2.569898 1.073814 2.130394 6 7 8 9 10 6 C 0.000000 7 H 2.568393 0.000000 8 H 3.330213 2.428905 0.000000 9 H 2.104050 3.740957 3.132218 0.000000 10 H 1.073987 2.964947 4.019419 3.045151 0.000000 11 H 1.073985 2.550298 3.705840 2.419781 1.808793 12 H 2.418833 1.808892 3.049039 4.017641 2.192003 13 H 4.107019 4.247854 2.421689 3.707074 4.462363 14 H 3.490882 3.767591 3.048652 4.019915 3.412531 15 H 2.706572 4.426814 4.021647 3.050632 2.562387 16 H 3.377484 4.964211 3.745405 2.431579 3.763177 11 12 13 14 15 11 H 0.000000 12 H 2.988557 0.000000 13 H 4.945661 3.761600 0.000000 14 H 4.463711 2.566390 1.808313 0.000000 15 H 3.761499 3.334355 2.992555 2.192924 0.000000 16 H 4.247824 4.425615 2.553575 2.963515 1.808480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045414 -1.223278 -0.190360 2 6 0 -1.390391 -0.028405 0.413184 3 6 0 -1.094379 1.190004 -0.166596 4 6 0 1.046584 1.223153 -0.189485 5 6 0 1.389774 0.027518 0.414077 6 6 0 1.093646 -1.189131 -0.166919 7 1 0 -1.238586 -2.150850 0.315197 8 1 0 -1.566928 -0.042200 1.475097 9 1 0 1.564263 0.037966 1.476182 10 1 0 1.131280 -1.275588 -1.236758 11 1 0 1.310648 -2.096569 0.364975 12 1 0 -1.060548 -1.284728 -1.262848 13 1 0 -1.312625 2.096043 0.367023 14 1 0 -1.129531 1.280601 -1.236575 15 1 0 1.063238 1.285770 -1.262123 16 1 0 1.239870 2.150388 0.316432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332020 3.7573965 2.3792831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7954356345 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000234 0.000179 -0.010323 Ang= -1.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602773039 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000819146 -0.000410417 -0.000055875 2 6 -0.000915850 0.000667400 -0.000227485 3 6 0.000088384 0.000226544 0.000251632 4 6 -0.000587334 0.000251998 -0.000990696 5 6 0.001654325 -0.000729565 0.000675353 6 6 -0.001080658 0.000138100 0.000373343 7 1 0.000094818 -0.000088782 -0.000037166 8 1 -0.000135873 0.000004845 0.000137052 9 1 0.000495985 0.000013124 0.000175622 10 1 -0.000217752 -0.000042471 0.000154330 11 1 -0.000097687 0.000121937 0.000125053 12 1 -0.000066859 -0.000184885 -0.000028654 13 1 0.000105059 0.000007996 0.000135796 14 1 -0.000171513 0.000013115 -0.000215122 15 1 -0.000011725 0.000039871 -0.000277546 16 1 0.000027534 -0.000028810 -0.000195637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654325 RMS 0.000443741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562633 RMS 0.000283547 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 16 17 18 19 20 21 22 23 24 25 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 0 Eigenvalues --- -0.10935 0.00266 0.01279 0.01672 0.01778 Eigenvalues --- 0.01878 0.03681 0.03873 0.04999 0.05545 Eigenvalues --- 0.05947 0.06193 0.06253 0.06326 0.07180 Eigenvalues --- 0.07666 0.07800 0.08180 0.08326 0.08609 Eigenvalues --- 0.09551 0.10043 0.10886 0.14922 0.15091 Eigenvalues --- 0.15833 0.19220 0.23093 0.34207 0.35371 Eigenvalues --- 0.37203 0.37224 0.37229 0.37229 0.37230 Eigenvalues --- 0.37230 0.37232 0.37247 0.37366 0.37389 Eigenvalues --- 0.38188 0.530231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.60957 -0.53714 0.20544 0.20525 -0.15751 R10 D4 D3 D35 A1 1 -0.15289 0.12718 0.10431 -0.10382 0.10214 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.20525 0.00022 -0.10935 2 R2 -0.58854 -0.53714 0.00030 0.00266 3 R3 0.00000 0.00334 -0.00001 0.01279 4 R4 0.00000 0.00448 0.00010 0.01672 5 R5 -0.05467 -0.15751 0.00006 0.01778 6 R6 0.00000 0.00354 0.00006 0.01878 7 R7 0.58886 0.60957 0.00004 0.03681 8 R8 0.00000 -0.00293 -0.00007 0.03873 9 R9 0.00000 -0.00700 -0.00003 0.04999 10 R10 -0.05427 -0.15289 -0.00016 0.05545 11 R11 0.00000 -0.00479 0.00007 0.05947 12 R12 0.00000 -0.00352 0.00016 0.06193 13 R13 0.05466 0.20544 -0.00011 0.06253 14 R14 0.00000 0.00432 -0.00019 0.06326 15 R15 0.00000 0.00520 0.00023 0.07180 16 R16 0.00000 0.00258 -0.00006 0.07666 17 A1 0.11096 0.10214 -0.00009 0.07800 18 A2 -0.03908 -0.04110 0.00002 0.08180 19 A3 -0.01438 -0.02658 0.00024 0.08326 20 A4 0.03540 0.00813 0.00006 0.08609 21 A5 -0.00318 0.06641 0.00017 0.09551 22 A6 -0.02133 -0.02249 -0.00010 0.10043 23 A7 0.00145 0.00311 0.00003 0.10886 24 A8 0.00295 0.00225 0.00010 0.14922 25 A9 -0.00436 -0.01213 0.00064 0.15091 26 A10 -0.11089 -0.09286 -0.00016 0.15833 27 A11 0.03877 0.03880 0.00022 0.19220 28 A12 0.01509 0.02481 0.00007 0.23093 29 A13 -0.03537 0.00418 0.00105 0.34207 30 A14 0.00316 -0.04982 -0.00035 0.35371 31 A15 0.02141 0.00742 -0.00085 0.37203 32 A16 -0.11106 -0.09399 0.00008 0.37224 33 A17 0.00330 -0.04569 0.00005 0.37229 34 A18 -0.03531 0.00164 -0.00001 0.37229 35 A19 0.01446 0.03071 0.00001 0.37230 36 A20 0.03895 0.03469 0.00000 0.37230 37 A21 0.02137 0.00522 0.00009 0.37232 38 A22 -0.00147 0.00382 -0.00054 0.37247 39 A23 -0.00288 -0.00532 -0.00161 0.37366 40 A24 0.00437 0.00005 0.00071 0.37389 41 A25 0.11072 0.09660 -0.00065 0.38188 42 A26 -0.00275 0.07342 -0.00060 0.53023 43 A27 0.03531 0.00617 0.000001000.00000 44 A28 -0.01534 -0.02720 0.000001000.00000 45 A29 -0.03872 -0.04202 0.000001000.00000 46 A30 -0.02149 -0.02122 0.000001000.00000 47 D1 0.05578 0.04182 0.000001000.00000 48 D2 0.05657 0.06469 0.000001000.00000 49 D3 0.15940 0.10431 0.000001000.00000 50 D4 0.16019 0.12718 0.000001000.00000 51 D5 -0.00180 -0.08914 0.000001000.00000 52 D6 -0.00100 -0.06627 0.000001000.00000 53 D7 -0.00112 -0.00355 0.000001000.00000 54 D8 -0.00268 -0.01255 0.000001000.00000 55 D9 0.01578 -0.00839 0.000001000.00000 56 D10 -0.01675 -0.00205 0.000001000.00000 57 D11 -0.01831 -0.01104 0.000001000.00000 58 D12 0.00015 -0.00688 0.000001000.00000 59 D13 0.00158 0.00510 0.000001000.00000 60 D14 0.00002 -0.00389 0.000001000.00000 61 D15 0.01848 0.00026 0.000001000.00000 62 D16 0.05603 0.05742 0.000001000.00000 63 D17 0.15924 0.09875 0.000001000.00000 64 D18 -0.00177 -0.04942 0.000001000.00000 65 D19 0.05673 0.03749 0.000001000.00000 66 D20 0.15994 0.07882 0.000001000.00000 67 D21 -0.00107 -0.06935 0.000001000.00000 68 D22 0.00115 0.00184 0.000001000.00000 69 D23 -0.00157 0.00476 0.000001000.00000 70 D24 0.01680 0.00001 0.000001000.00000 71 D25 -0.01588 0.00895 0.000001000.00000 72 D26 -0.01860 0.01186 0.000001000.00000 73 D27 -0.00022 0.00712 0.000001000.00000 74 D28 0.00266 0.00557 0.000001000.00000 75 D29 -0.00006 0.00849 0.000001000.00000 76 D30 0.01831 0.00375 0.000001000.00000 77 D31 -0.05554 -0.05618 0.000001000.00000 78 D32 -0.05651 -0.05178 0.000001000.00000 79 D33 0.00204 0.04406 0.000001000.00000 80 D34 0.00107 0.04846 0.000001000.00000 81 D35 -0.15918 -0.10382 0.000001000.00000 82 D36 -0.16015 -0.09942 0.000001000.00000 83 D37 -0.05639 -0.03912 0.000001000.00000 84 D38 0.00134 0.09682 0.000001000.00000 85 D39 -0.15958 -0.09450 0.000001000.00000 86 D40 -0.05690 -0.04461 0.000001000.00000 87 D41 0.00083 0.09133 0.000001000.00000 88 D42 -0.16010 -0.09999 0.000001000.00000 RFO step: Lambda0=4.581467855D-07 Lambda=-5.85765606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01457213 RMS(Int)= 0.00008393 Iteration 2 RMS(Cart)= 0.00011274 RMS(Int)= 0.00002667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61233 -0.00106 0.00000 -0.00198 -0.00198 2.61036 R2 4.04300 -0.00006 0.00000 0.00126 0.00126 4.04426 R3 2.02941 -0.00003 0.00000 0.00003 0.00003 2.02944 R4 2.03023 -0.00006 0.00000 -0.00021 -0.00021 2.03003 R5 2.61048 0.00016 0.00000 0.00018 0.00018 2.61066 R6 2.03443 -0.00015 0.00000 -0.00040 -0.00040 2.03404 R7 4.04655 -0.00012 0.00000 -0.00236 -0.00236 4.04419 R8 2.02940 0.00007 0.00000 0.00005 0.00005 2.02945 R9 2.03029 -0.00016 0.00000 -0.00027 -0.00027 2.03002 R10 2.61275 -0.00156 0.00000 -0.00239 -0.00239 2.61037 R11 2.03069 -0.00024 0.00000 -0.00067 -0.00067 2.03002 R12 2.02921 0.00006 0.00000 0.00023 0.00023 2.02944 R13 2.60856 0.00144 0.00000 0.00217 0.00217 2.61074 R14 2.03409 0.00000 0.00000 -0.00004 -0.00004 2.03405 R15 2.02954 0.00019 0.00000 0.00050 0.00050 2.03004 R16 2.02954 -0.00002 0.00000 -0.00010 -0.00010 2.02944 A1 1.80383 0.00005 0.00000 0.00059 0.00050 1.80432 A2 2.08995 -0.00010 0.00000 -0.00176 -0.00175 2.08820 A3 2.07346 -0.00001 0.00000 0.00082 0.00083 2.07429 A4 1.76040 0.00012 0.00000 0.00358 0.00363 1.76403 A5 1.59673 -0.00001 0.00000 -0.00152 -0.00151 1.59523 A6 2.00205 0.00003 0.00000 -0.00039 -0.00039 2.00165 A7 2.12428 0.00002 0.00000 -0.00042 -0.00047 2.12381 A8 2.04935 0.00000 0.00000 0.00049 0.00051 2.04986 A9 2.04927 0.00001 0.00000 0.00066 0.00068 2.04995 A10 1.80533 0.00002 0.00000 -0.00075 -0.00085 1.80448 A11 2.08522 0.00014 0.00000 0.00281 0.00282 2.08804 A12 2.07756 -0.00016 0.00000 -0.00309 -0.00309 2.07447 A13 1.76750 -0.00018 0.00000 -0.00336 -0.00331 1.76419 A14 1.59156 0.00015 0.00000 0.00329 0.00332 1.59488 A15 2.00101 0.00002 0.00000 0.00064 0.00064 2.00165 A16 1.80300 0.00005 0.00000 0.00142 0.00133 1.80433 A17 1.59787 -0.00008 0.00000 -0.00273 -0.00271 1.59516 A18 1.76023 0.00013 0.00000 0.00370 0.00375 1.76398 A19 2.07406 -0.00007 0.00000 0.00020 0.00021 2.07427 A20 2.09021 -0.00007 0.00000 -0.00200 -0.00199 2.08822 A21 2.00113 0.00010 0.00000 0.00058 0.00058 2.00171 A22 2.12375 -0.00007 0.00000 0.00013 0.00007 2.12382 A23 2.05171 -0.00038 0.00000 -0.00193 -0.00191 2.04980 A24 2.04725 0.00046 0.00000 0.00276 0.00279 2.05004 A25 1.80613 -0.00017 0.00000 -0.00159 -0.00168 1.80445 A26 1.59363 0.00007 0.00000 0.00125 0.00127 1.59490 A27 1.76599 -0.00001 0.00000 -0.00181 -0.00177 1.76422 A28 2.07453 0.00009 0.00000 0.00006 0.00007 2.07460 A29 2.08622 0.00008 0.00000 0.00174 0.00175 2.08798 A30 2.00231 -0.00011 0.00000 -0.00073 -0.00073 2.00157 D1 1.14072 -0.00012 0.00000 -0.01003 -0.01006 1.13065 D2 -1.62525 -0.00020 0.00000 -0.01237 -0.01238 -1.63763 D3 3.07842 0.00002 0.00000 -0.00599 -0.00603 3.07239 D4 0.31245 -0.00006 0.00000 -0.00834 -0.00835 0.30410 D5 -0.59168 -0.00014 0.00000 -0.00884 -0.00885 -0.60053 D6 2.92554 -0.00022 0.00000 -0.01119 -0.01117 2.91437 D7 -0.02354 0.00003 0.00000 0.02250 0.02249 -0.00105 D8 -2.12024 -0.00006 0.00000 0.02233 0.02233 -2.09790 D9 2.14659 0.00004 0.00000 0.02301 0.02301 2.16960 D10 -2.19451 0.00006 0.00000 0.02270 0.02269 -2.17182 D11 1.99198 -0.00003 0.00000 0.02254 0.02254 2.01452 D12 -0.02438 0.00007 0.00000 0.02321 0.02321 -0.00117 D13 2.07255 0.00003 0.00000 0.02301 0.02300 2.09555 D14 -0.02415 -0.00006 0.00000 0.02285 0.02285 -0.00130 D15 -2.04050 0.00003 0.00000 0.02352 0.02352 -2.01699 D16 -1.11670 -0.00028 0.00000 -0.01308 -0.01305 -1.12975 D17 -3.06204 -0.00013 0.00000 -0.00972 -0.00968 -3.07172 D18 0.61180 -0.00013 0.00000 -0.01063 -0.01063 0.60117 D19 1.64928 -0.00020 0.00000 -0.01077 -0.01076 1.63852 D20 -0.29606 -0.00005 0.00000 -0.00741 -0.00740 -0.30346 D21 -2.90541 -0.00006 0.00000 -0.00832 -0.00834 -2.91375 D22 -0.02466 -0.00002 0.00000 0.02364 0.02364 -0.00102 D23 2.07224 -0.00011 0.00000 0.02330 0.02330 2.09554 D24 -2.19552 -0.00001 0.00000 0.02373 0.02373 -2.17179 D25 2.14469 0.00007 0.00000 0.02501 0.02501 2.16970 D26 -2.04159 -0.00002 0.00000 0.02467 0.02467 -2.01693 D27 -0.02617 0.00007 0.00000 0.02510 0.02510 -0.00107 D28 -2.12377 0.00010 0.00000 0.02603 0.02603 -2.09774 D29 -0.02686 0.00001 0.00000 0.02569 0.02569 -0.00117 D30 1.98856 0.00011 0.00000 0.02612 0.02612 2.01468 D31 1.14177 -0.00014 0.00000 -0.01112 -0.01115 1.13062 D32 -1.62324 -0.00030 0.00000 -0.01457 -0.01458 -1.63782 D33 -0.59168 -0.00005 0.00000 -0.00879 -0.00879 -0.60047 D34 2.92649 -0.00021 0.00000 -0.01224 -0.01222 2.91428 D35 3.07880 0.00002 0.00000 -0.00645 -0.00649 3.07231 D36 0.31379 -0.00013 0.00000 -0.00990 -0.00991 0.30387 D37 -1.11856 -0.00016 0.00000 -0.01117 -0.01114 -1.12970 D38 0.61188 -0.00015 0.00000 -0.01061 -0.01061 0.60127 D39 -3.06306 -0.00006 0.00000 -0.00863 -0.00861 -3.07166 D40 1.64737 -0.00018 0.00000 -0.00869 -0.00868 1.63869 D41 -2.90538 -0.00017 0.00000 -0.00813 -0.00815 -2.91352 D42 -0.29713 -0.00008 0.00000 -0.00615 -0.00614 -0.30327 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.045984 0.001800 NO RMS Displacement 0.014574 0.001200 NO Predicted change in Energy=-2.944852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083212 1.053771 -0.574299 2 6 0 -5.910885 0.324221 -0.613139 3 6 0 -4.877931 0.563009 0.272601 4 6 0 -4.245184 2.545480 -0.226835 5 6 0 -5.088073 2.898636 -1.262663 6 6 0 -6.449989 3.035702 -1.075428 7 1 0 -7.839096 0.884505 -1.318151 8 1 0 -5.668751 -0.177066 -1.534357 9 1 0 -4.739988 2.725781 -2.266425 10 1 0 -6.808795 3.415621 -0.136845 11 1 0 -7.082899 3.248130 -1.916638 12 1 0 -7.456193 1.385149 0.377054 13 1 0 -3.956360 0.020793 0.172328 14 1 0 -5.114716 0.863543 1.276397 15 1 0 -4.467757 2.894496 0.764446 16 1 0 -3.201357 2.385645 -0.422316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381341 0.000000 3 C 2.412748 1.381502 0.000000 4 C 3.224954 2.803173 2.140093 0.000000 5 C 2.803204 2.779661 2.802919 1.381347 0.000000 6 C 2.140129 2.802940 3.225331 2.412797 1.381542 7 H 1.073931 2.128135 3.376737 4.106825 3.409975 8 H 2.106507 1.076365 2.106705 3.338924 3.141806 9 H 3.339103 3.141949 3.338154 2.106482 1.076374 10 H 2.417644 3.254205 3.468901 2.708753 2.120289 11 H 2.572370 3.409101 4.106645 3.376652 2.128182 12 H 1.074243 2.119911 2.708183 3.467222 3.253814 13 H 3.376640 2.128190 1.073939 2.572313 3.409099 14 H 2.708549 2.120164 1.074241 2.417583 3.254096 15 H 3.467147 3.253717 2.417848 1.074239 2.119901 16 H 4.106797 3.409900 2.572122 1.073934 2.128154 6 7 8 9 10 6 C 0.000000 7 H 2.572195 0.000000 8 H 3.338087 2.425711 0.000000 9 H 2.106805 3.727465 3.134493 0.000000 10 H 1.074252 2.977172 4.019967 3.048107 0.000000 11 H 1.073935 2.552792 3.725308 2.425785 1.808550 12 H 2.417949 1.808585 3.047779 4.020329 2.192266 13 H 4.106672 4.247725 2.425739 3.725393 4.444865 14 H 3.468762 3.762228 3.047977 4.019943 3.373463 15 H 2.708195 4.443333 4.020122 3.047746 2.562100 16 H 3.376794 4.956265 3.727218 2.425658 3.762439 11 12 13 14 15 11 H 0.000000 12 H 2.978435 0.000000 13 H 4.955273 3.761942 0.000000 14 H 4.444713 2.561914 1.808586 0.000000 15 H 3.761946 3.370304 2.978305 2.192127 0.000000 16 H 4.247734 4.443378 2.552676 2.977140 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070093 -1.206231 -0.178785 2 6 0 -1.389822 -0.000162 0.413898 3 6 0 -1.070028 1.206517 -0.177885 4 6 0 1.070065 1.206247 -0.178820 5 6 0 1.389839 0.000187 0.413871 6 6 0 1.070036 -1.206549 -0.177882 7 1 0 -1.276676 -2.123976 0.339283 8 1 0 -1.567149 -0.000634 1.475555 9 1 0 1.567344 0.000769 1.475508 10 1 0 1.096371 -1.281928 -1.249162 11 1 0 1.276116 -2.123719 0.341413 12 1 0 -1.095895 -1.280208 -1.250167 13 1 0 -1.276091 2.123748 0.341317 14 1 0 -1.096353 1.281706 -1.249168 15 1 0 1.095773 1.280172 -1.250204 16 1 0 1.276584 2.124015 0.339242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349663 3.7584439 2.3800576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8290239682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000240 -0.000154 0.009331 Ang= 1.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802412 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064015 0.000045886 0.000007818 2 6 0.000105771 -0.000034217 0.000028901 3 6 -0.000024929 -0.000005439 -0.000034072 4 6 0.000027502 -0.000018270 0.000055521 5 6 -0.000104066 0.000038851 -0.000034334 6 6 0.000060948 -0.000024130 -0.000025248 7 1 0.000004180 0.000006273 -0.000007876 8 1 0.000011699 -0.000003632 0.000000654 9 1 -0.000027770 -0.000003657 -0.000004603 10 1 0.000025181 -0.000002610 0.000000086 11 1 -0.000002474 0.000000806 -0.000001180 12 1 -0.000009151 0.000008434 0.000001088 13 1 -0.000002256 0.000001702 0.000001950 14 1 -0.000008939 -0.000005190 0.000000452 15 1 0.000011759 -0.000002409 0.000012566 16 1 -0.000003440 -0.000002397 -0.000001722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105771 RMS 0.000031030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087693 RMS 0.000017820 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 16 17 18 19 20 21 22 23 24 25 26 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 0 0 Eigenvalues --- -0.10941 0.00247 0.01260 0.01643 0.01771 Eigenvalues --- 0.01950 0.03660 0.03881 0.05001 0.05557 Eigenvalues --- 0.05956 0.06201 0.06267 0.06366 0.07150 Eigenvalues --- 0.07683 0.07759 0.08178 0.08320 0.08605 Eigenvalues --- 0.09426 0.10052 0.10848 0.14936 0.15114 Eigenvalues --- 0.15827 0.19216 0.23029 0.34245 0.35373 Eigenvalues --- 0.37205 0.37225 0.37229 0.37229 0.37230 Eigenvalues --- 0.37230 0.37232 0.37252 0.37384 0.37423 Eigenvalues --- 0.38264 0.531301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60958 -0.53599 0.20558 0.20474 -0.15787 R10 D4 D35 D3 A1 1 -0.15194 0.12644 -0.10521 0.10484 0.10149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05449 0.20558 0.00000 -0.10941 2 R2 -0.58867 -0.53599 0.00002 0.00247 3 R3 0.00000 0.00334 0.00000 0.01260 4 R4 0.00000 0.00453 0.00000 0.01643 5 R5 -0.05451 -0.15787 0.00001 0.01771 6 R6 0.00000 0.00356 0.00000 0.01950 7 R7 0.58867 0.60958 0.00000 0.03660 8 R8 0.00000 -0.00297 0.00000 0.03881 9 R9 0.00000 -0.00712 0.00000 0.05001 10 R10 -0.05450 -0.15194 0.00001 0.05557 11 R11 0.00000 -0.00476 0.00000 0.05956 12 R12 0.00000 -0.00362 -0.00001 0.06201 13 R13 0.05451 0.20474 0.00001 0.06267 14 R14 0.00000 0.00431 0.00002 0.06366 15 R15 0.00000 0.00522 0.00000 0.07150 16 R16 0.00000 0.00254 0.00001 0.07683 17 A1 0.11093 0.10149 0.00001 0.07759 18 A2 -0.03895 -0.04031 0.00001 0.08178 19 A3 -0.01481 -0.02708 -0.00001 0.08320 20 A4 0.03530 0.00820 0.00000 0.08605 21 A5 -0.00304 0.06555 0.00000 0.09426 22 A6 -0.02143 -0.02259 0.00001 0.10052 23 A7 0.00005 0.00203 -0.00001 0.10848 24 A8 0.00358 0.00304 -0.00002 0.14936 25 A9 -0.00363 -0.01144 -0.00004 0.15114 26 A10 -0.11093 -0.09329 0.00000 0.15827 27 A11 0.03893 0.03934 -0.00002 0.19216 28 A12 0.01483 0.02522 0.00001 0.23029 29 A13 -0.03529 0.00306 -0.00003 0.34245 30 A14 0.00303 -0.05196 0.00002 0.35373 31 A15 0.02142 0.00818 -0.00006 0.37205 32 A16 -0.11093 -0.09421 0.00001 0.37225 33 A17 0.00304 -0.04718 0.00000 0.37229 34 A18 -0.03530 -0.00050 0.00000 0.37229 35 A19 0.01481 0.03186 0.00000 0.37230 36 A20 0.03895 0.03499 0.00000 0.37230 37 A21 0.02142 0.00608 0.00000 0.37232 38 A22 -0.00005 0.00495 0.00003 0.37252 39 A23 -0.00358 -0.00531 0.00003 0.37384 40 A24 0.00363 -0.00085 0.00012 0.37423 41 A25 0.11093 0.09645 0.00006 0.38264 42 A26 -0.00304 0.07306 0.00002 0.53130 43 A27 0.03530 0.00602 0.000001000.00000 44 A28 -0.01483 -0.02726 0.000001000.00000 45 A29 -0.03893 -0.04165 0.000001000.00000 46 A30 -0.02142 -0.02083 0.000001000.00000 47 D1 0.05596 0.04247 0.000001000.00000 48 D2 0.05670 0.06408 0.000001000.00000 49 D3 0.15936 0.10484 0.000001000.00000 50 D4 0.16010 0.12644 0.000001000.00000 51 D5 -0.00171 -0.08702 0.000001000.00000 52 D6 -0.00097 -0.06542 0.000001000.00000 53 D7 -0.00004 -0.00225 0.000001000.00000 54 D8 -0.00214 -0.01102 0.000001000.00000 55 D9 0.01630 -0.00706 0.000001000.00000 56 D10 -0.01633 -0.00183 0.000001000.00000 57 D11 -0.01843 -0.01060 0.000001000.00000 58 D12 0.00001 -0.00664 0.000001000.00000 59 D13 0.00210 0.00538 0.000001000.00000 60 D14 0.00000 -0.00338 0.000001000.00000 61 D15 0.01844 0.00057 0.000001000.00000 62 D16 0.05599 0.05703 0.000001000.00000 63 D17 0.15937 0.10006 0.000001000.00000 64 D18 -0.00169 -0.05206 0.000001000.00000 65 D19 0.05672 0.03838 0.000001000.00000 66 D20 0.16010 0.08140 0.000001000.00000 67 D21 -0.00097 -0.07071 0.000001000.00000 68 D22 0.00005 0.00060 0.000001000.00000 69 D23 -0.00210 0.00447 0.000001000.00000 70 D24 0.01633 -0.00012 0.000001000.00000 71 D25 -0.01630 0.00796 0.000001000.00000 72 D26 -0.01844 0.01183 0.000001000.00000 73 D27 -0.00001 0.00724 0.000001000.00000 74 D28 0.00214 0.00485 0.000001000.00000 75 D29 0.00000 0.00872 0.000001000.00000 76 D30 0.01843 0.00413 0.000001000.00000 77 D31 -0.05596 -0.05501 0.000001000.00000 78 D32 -0.05670 -0.05108 0.000001000.00000 79 D33 0.00171 0.04673 0.000001000.00000 80 D34 0.00097 0.05067 0.000001000.00000 81 D35 -0.15937 -0.10521 0.000001000.00000 82 D36 -0.16010 -0.10127 0.000001000.00000 83 D37 -0.05599 -0.03998 0.000001000.00000 84 D38 0.00170 0.09542 0.000001000.00000 85 D39 -0.15937 -0.09543 0.000001000.00000 86 D40 -0.05672 -0.04482 0.000001000.00000 87 D41 0.00097 0.09058 0.000001000.00000 88 D42 -0.16010 -0.10027 0.000001000.00000 RFO step: Lambda0=5.652006640D-13 Lambda=-2.43881625D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096134 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 0.00008 0.00000 0.00033 0.00033 2.61069 R2 4.04426 -0.00001 0.00000 -0.00039 -0.00039 4.04387 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R4 2.03003 0.00001 0.00000 0.00002 0.00002 2.03004 R5 2.61066 -0.00005 0.00000 -0.00020 -0.00020 2.61046 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04419 0.00000 0.00000 -0.00026 -0.00026 4.04393 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R10 2.61037 0.00008 0.00000 0.00031 0.00031 2.61068 R11 2.03002 0.00001 0.00000 0.00003 0.00003 2.03004 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61074 -0.00009 0.00000 -0.00035 -0.00035 2.61039 R14 2.03405 0.00000 0.00000 -0.00002 -0.00002 2.03403 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 A1 1.80432 -0.00001 0.00000 0.00013 0.00013 1.80446 A2 2.08820 0.00001 0.00000 -0.00014 -0.00014 2.08806 A3 2.07429 0.00000 0.00000 0.00016 0.00016 2.07445 A4 1.76403 -0.00001 0.00000 0.00006 0.00006 1.76408 A5 1.59523 0.00001 0.00000 -0.00016 -0.00016 1.59507 A6 2.00165 0.00000 0.00000 -0.00003 -0.00003 2.00162 A7 2.12381 0.00000 0.00000 -0.00005 -0.00005 2.12376 A8 2.04986 0.00001 0.00000 0.00010 0.00010 2.04996 A9 2.04995 -0.00001 0.00000 -0.00009 -0.00009 2.04986 A10 1.80448 0.00000 0.00000 -0.00011 -0.00011 1.80437 A11 2.08804 -0.00001 0.00000 0.00012 0.00012 2.08816 A12 2.07447 0.00000 0.00000 -0.00019 -0.00019 2.07428 A13 1.76419 0.00001 0.00000 -0.00012 -0.00012 1.76408 A14 1.59488 0.00000 0.00000 0.00036 0.00036 1.59524 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80433 0.00000 0.00000 0.00014 0.00014 1.80447 A17 1.59516 0.00001 0.00000 -0.00012 -0.00012 1.59504 A18 1.76398 -0.00001 0.00000 0.00020 0.00021 1.76418 A19 2.07427 0.00000 0.00000 0.00018 0.00018 2.07445 A20 2.08822 0.00001 0.00000 -0.00018 -0.00018 2.08804 A21 2.00171 0.00000 0.00000 -0.00011 -0.00011 2.00160 A22 2.12382 0.00000 0.00000 -0.00002 -0.00002 2.12380 A23 2.04980 0.00002 0.00000 0.00019 0.00019 2.04999 A24 2.05004 -0.00002 0.00000 -0.00023 -0.00023 2.04981 A25 1.80445 0.00001 0.00000 -0.00004 -0.00004 1.80441 A26 1.59490 0.00000 0.00000 0.00027 0.00027 1.59518 A27 1.76422 0.00000 0.00000 -0.00017 -0.00017 1.76406 A28 2.07460 -0.00001 0.00000 -0.00030 -0.00030 2.07430 A29 2.08798 0.00000 0.00000 0.00016 0.00016 2.08814 A30 2.00157 0.00001 0.00000 0.00011 0.00011 2.00168 D1 1.13065 0.00001 0.00000 -0.00067 -0.00067 1.12998 D2 -1.63763 0.00001 0.00000 -0.00054 -0.00054 -1.63817 D3 3.07239 0.00000 0.00000 -0.00058 -0.00058 3.07182 D4 0.30410 0.00000 0.00000 -0.00044 -0.00044 0.30366 D5 -0.60053 0.00001 0.00000 -0.00062 -0.00062 -0.60114 D6 2.91437 0.00001 0.00000 -0.00048 -0.00048 2.91389 D7 -0.00105 0.00001 0.00000 0.00149 0.00149 0.00043 D8 -2.09790 0.00001 0.00000 0.00173 0.00173 -2.09618 D9 2.16960 0.00001 0.00000 0.00157 0.00157 2.17117 D10 -2.17182 0.00000 0.00000 0.00157 0.00157 -2.17025 D11 2.01452 0.00001 0.00000 0.00181 0.00181 2.01633 D12 -0.00117 0.00000 0.00000 0.00165 0.00165 0.00049 D13 2.09555 0.00001 0.00000 0.00163 0.00163 2.09718 D14 -0.00130 0.00001 0.00000 0.00187 0.00187 0.00057 D15 -2.01699 0.00001 0.00000 0.00171 0.00171 -2.01527 D16 -1.12975 0.00001 0.00000 -0.00061 -0.00061 -1.13035 D17 -3.07172 0.00000 0.00000 -0.00044 -0.00044 -3.07217 D18 0.60117 0.00001 0.00000 -0.00031 -0.00031 0.60086 D19 1.63852 0.00001 0.00000 -0.00070 -0.00070 1.63782 D20 -0.30346 0.00000 0.00000 -0.00054 -0.00054 -0.30399 D21 -2.91375 0.00001 0.00000 -0.00040 -0.00040 -2.91415 D22 -0.00102 0.00001 0.00000 0.00151 0.00151 0.00049 D23 2.09554 0.00001 0.00000 0.00169 0.00169 2.09723 D24 -2.17179 0.00001 0.00000 0.00157 0.00157 -2.17022 D25 2.16970 0.00000 0.00000 0.00155 0.00155 2.17125 D26 -2.01693 0.00001 0.00000 0.00173 0.00173 -2.01520 D27 -0.00107 0.00000 0.00000 0.00161 0.00161 0.00054 D28 -2.09774 0.00001 0.00000 0.00162 0.00162 -2.09611 D29 -0.00117 0.00001 0.00000 0.00180 0.00180 0.00063 D30 2.01468 0.00001 0.00000 0.00168 0.00168 2.01637 D31 1.13062 0.00001 0.00000 -0.00071 -0.00071 1.12992 D32 -1.63782 0.00002 0.00000 -0.00045 -0.00045 -1.63827 D33 -0.60047 0.00000 0.00000 -0.00071 -0.00071 -0.60118 D34 2.91428 0.00001 0.00000 -0.00045 -0.00045 2.91382 D35 3.07231 0.00000 0.00000 -0.00044 -0.00044 3.07187 D36 0.30387 0.00001 0.00000 -0.00018 -0.00018 0.30369 D37 -1.12970 0.00001 0.00000 -0.00061 -0.00061 -1.13031 D38 0.60127 0.00001 0.00000 -0.00040 -0.00040 0.60087 D39 -3.07166 0.00000 0.00000 -0.00044 -0.00044 -3.07211 D40 1.63869 0.00001 0.00000 -0.00078 -0.00078 1.63791 D41 -2.91352 0.00001 0.00000 -0.00058 -0.00058 -2.91410 D42 -0.30327 0.00000 0.00000 -0.00062 -0.00062 -0.30389 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002929 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-1.219314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083150 1.053676 -0.574981 2 6 0 -5.910554 0.324182 -0.613044 3 6 0 -4.878220 0.563325 0.273155 4 6 0 -4.244895 2.545192 -0.227352 5 6 0 -5.088422 2.898667 -1.262773 6 6 0 -6.450042 3.035761 -1.074765 7 1 0 -7.838307 0.884416 -1.319583 8 1 0 -5.667709 -0.177204 -1.534026 9 1 0 -4.741164 2.725852 -2.266819 10 1 0 -6.808003 3.415167 -0.135666 11 1 0 -7.083501 3.248816 -1.915408 12 1 0 -7.457121 1.384789 0.376086 13 1 0 -3.956608 0.021009 0.173879 14 1 0 -5.115814 0.864323 1.276629 15 1 0 -4.466389 2.894475 0.764091 16 1 0 -3.201288 2.384970 -0.423693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412777 1.381395 0.000000 4 C 3.225083 2.802867 2.139955 0.000000 5 C 2.802854 2.779572 2.803049 1.381513 0.000000 6 C 2.139923 2.803015 3.224973 2.412766 1.381359 7 H 1.073938 2.128213 3.376688 4.106550 3.409150 8 H 2.106729 1.076369 2.106556 3.338149 3.141678 9 H 3.338171 3.141730 3.338679 2.106738 1.076365 10 H 2.417715 3.253843 3.467593 2.708281 2.119930 11 H 2.572039 3.409610 4.106694 3.376730 2.128116 12 H 1.074252 2.120173 2.708529 3.468295 3.253985 13 H 3.376752 2.128160 1.073932 2.572080 3.409675 14 H 2.708269 2.119960 1.074250 2.417805 3.253901 15 H 3.468298 3.254001 2.417620 1.074252 2.120170 16 H 4.106591 3.409227 2.572176 1.073935 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338579 2.425803 0.000000 9 H 2.106490 3.725646 3.134200 0.000000 10 H 1.074240 2.977900 4.020052 3.047752 0.000000 11 H 1.073938 2.552474 3.726598 2.425597 1.808605 12 H 2.417619 1.808581 3.048007 4.019928 2.192186 13 H 4.106708 4.247762 2.425715 3.726756 4.443713 14 H 3.467616 3.762005 3.047811 4.020159 3.371185 15 H 2.708548 4.444307 4.019917 3.048008 2.561999 16 H 3.376659 4.955424 3.725696 2.425806 3.762003 11 12 13 14 15 11 H 0.000000 12 H 2.977437 0.000000 13 H 4.955937 3.762230 0.000000 14 H 4.443726 2.561949 1.808590 0.000000 15 H 3.762253 3.372563 2.977421 2.192251 0.000000 16 H 4.247708 4.444336 2.552629 2.978066 1.808565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069671 -1.206681 -0.178158 2 6 0 -1.389782 -0.000210 0.413912 3 6 0 -1.070278 1.206096 -0.178536 4 6 0 1.069677 1.206687 -0.178141 5 6 0 1.389791 0.000192 0.413868 6 6 0 1.070252 -1.206079 -0.178548 7 1 0 -1.275607 -2.124098 0.340763 8 1 0 -1.567048 -0.000008 1.475584 9 1 0 1.567152 -0.000073 1.475520 10 1 0 1.096266 -1.280361 -1.249901 11 1 0 1.276867 -2.123637 0.339854 12 1 0 -1.095920 -1.281586 -1.249474 13 1 0 -1.276907 2.123663 0.339832 14 1 0 -1.096354 1.280362 -1.249898 15 1 0 1.095897 1.281638 -1.249455 16 1 0 1.275722 2.124071 0.340790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349597 3.7588133 2.3802113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8327860630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000001 -0.000129 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802459 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044169 -0.000035226 -0.000012144 2 6 -0.000082070 0.000019960 -0.000019765 3 6 0.000018440 0.000008438 0.000033414 4 6 -0.000022465 0.000012802 -0.000040080 5 6 0.000096042 -0.000013485 0.000027266 6 6 -0.000062464 0.000015768 0.000016403 7 1 0.000000843 -0.000002731 0.000001921 8 1 -0.000011467 0.000003454 -0.000004833 9 1 0.000018890 -0.000007243 0.000003284 10 1 -0.000013790 0.000001525 0.000003258 11 1 -0.000000043 -0.000003592 0.000003504 12 1 0.000008453 -0.000007175 -0.000000706 13 1 0.000002767 0.000002944 -0.000005257 14 1 0.000009530 0.000004256 0.000002707 15 1 -0.000007346 0.000003464 -0.000008210 16 1 0.000000511 -0.000003159 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096042 RMS 0.000025203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078275 RMS 0.000014664 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 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 0 0 0 Eigenvalues --- -0.10947 0.00155 0.01244 0.01646 0.01751 Eigenvalues --- 0.01890 0.03640 0.03882 0.05003 0.05601 Eigenvalues --- 0.05986 0.06205 0.06274 0.06400 0.07139 Eigenvalues --- 0.07687 0.07753 0.08193 0.08336 0.08607 Eigenvalues --- 0.09423 0.10050 0.10817 0.14947 0.15171 Eigenvalues --- 0.15827 0.19225 0.23018 0.34303 0.35380 Eigenvalues --- 0.37223 0.37228 0.37229 0.37229 0.37230 Eigenvalues --- 0.37232 0.37233 0.37262 0.37387 0.37738 Eigenvalues --- 0.38396 0.532281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60815 -0.53653 0.20625 0.20411 -0.15758 R10 D4 D35 D3 A1 1 -0.15069 0.12649 -0.10507 0.10362 0.10199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05451 0.20625 0.00000 -0.10947 2 R2 -0.58867 -0.53653 0.00000 0.00155 3 R3 0.00000 0.00338 0.00000 0.01244 4 R4 0.00000 0.00468 0.00000 0.01646 5 R5 -0.05450 -0.15758 0.00000 0.01751 6 R6 0.00000 0.00380 0.00000 0.01890 7 R7 0.58867 0.60815 0.00000 0.03640 8 R8 0.00000 -0.00300 0.00000 0.03882 9 R9 0.00000 -0.00709 0.00000 0.05003 10 R10 -0.05451 -0.15069 -0.00001 0.05601 11 R11 0.00000 -0.00465 -0.00001 0.05986 12 R12 0.00000 -0.00367 0.00001 0.06205 13 R13 0.05450 0.20411 0.00000 0.06274 14 R14 0.00000 0.00454 -0.00002 0.06400 15 R15 0.00000 0.00529 0.00000 0.07139 16 R16 0.00000 0.00257 0.00000 0.07687 17 A1 0.11093 0.10199 -0.00001 0.07753 18 A2 -0.03893 -0.04075 -0.00001 0.08193 19 A3 -0.01484 -0.02679 0.00001 0.08336 20 A4 0.03529 0.00798 0.00000 0.08607 21 A5 -0.00303 0.06616 0.00000 0.09423 22 A6 -0.02143 -0.02289 0.00000 0.10050 23 A7 -0.00002 0.00178 0.00001 0.10817 24 A8 0.00361 0.00281 0.00002 0.14947 25 A9 -0.00359 -0.01139 0.00003 0.15171 26 A10 -0.11093 -0.09269 0.00000 0.15827 27 A11 0.03895 0.03937 0.00001 0.19225 28 A12 0.01483 0.02545 0.00000 0.23018 29 A13 -0.03530 0.00353 0.00002 0.34303 30 A14 0.00303 -0.05372 -0.00001 0.35380 31 A15 0.02143 0.00824 0.00001 0.37223 32 A16 -0.11093 -0.09360 -0.00001 0.37228 33 A17 0.00304 -0.04858 0.00000 0.37229 34 A18 -0.03530 -0.00027 0.00000 0.37229 35 A19 0.01484 0.03212 0.00000 0.37230 36 A20 0.03895 0.03509 0.00000 0.37232 37 A21 0.02143 0.00600 0.00001 0.37233 38 A22 0.00002 0.00470 -0.00002 0.37262 39 A23 -0.00361 -0.00477 0.00000 0.37387 40 A24 0.00359 -0.00157 0.00010 0.37738 41 A25 0.11093 0.09694 -0.00008 0.38396 42 A26 -0.00303 0.07439 -0.00001 0.53228 43 A27 0.03530 0.00562 0.000001000.00000 44 A28 -0.01482 -0.02734 0.000001000.00000 45 A29 -0.03895 -0.04212 0.000001000.00000 46 A30 -0.02143 -0.02097 0.000001000.00000 47 D1 0.05599 0.04139 0.000001000.00000 48 D2 0.05672 0.06427 0.000001000.00000 49 D3 0.15937 0.10362 0.000001000.00000 50 D4 0.16010 0.12649 0.000001000.00000 51 D5 -0.00170 -0.08926 0.000001000.00000 52 D6 -0.00097 -0.06638 0.000001000.00000 53 D7 0.00002 -0.00214 0.000001000.00000 54 D8 -0.00211 -0.01130 0.000001000.00000 55 D9 0.01632 -0.00745 0.000001000.00000 56 D10 -0.01630 -0.00135 0.000001000.00000 57 D11 -0.01843 -0.01052 0.000001000.00000 58 D12 0.00000 -0.00667 0.000001000.00000 59 D13 0.00213 0.00606 0.000001000.00000 60 D14 0.00000 -0.00311 0.000001000.00000 61 D15 0.01843 0.00074 0.000001000.00000 62 D16 0.05597 0.05837 0.000001000.00000 63 D17 0.15937 0.10039 0.000001000.00000 64 D18 -0.00170 -0.05236 0.000001000.00000 65 D19 0.05671 0.03839 0.000001000.00000 66 D20 0.16010 0.08041 0.000001000.00000 67 D21 -0.00096 -0.07234 0.000001000.00000 68 D22 -0.00002 0.00030 0.000001000.00000 69 D23 -0.00213 0.00413 0.000001000.00000 70 D24 0.01631 -0.00085 0.000001000.00000 71 D25 -0.01632 0.00814 0.000001000.00000 72 D26 -0.01843 0.01197 0.000001000.00000 73 D27 0.00001 0.00699 0.000001000.00000 74 D28 0.00211 0.00475 0.000001000.00000 75 D29 0.00000 0.00858 0.000001000.00000 76 D30 0.01844 0.00360 0.000001000.00000 77 D31 -0.05598 -0.05566 0.000001000.00000 78 D32 -0.05671 -0.05033 0.000001000.00000 79 D33 0.00170 0.04733 0.000001000.00000 80 D34 0.00097 0.05266 0.000001000.00000 81 D35 -0.15937 -0.10507 0.000001000.00000 82 D36 -0.16010 -0.09974 0.000001000.00000 83 D37 -0.05597 -0.03897 0.000001000.00000 84 D38 0.00170 0.09824 0.000001000.00000 85 D39 -0.15936 -0.09405 0.000001000.00000 86 D40 -0.05670 -0.04495 0.000001000.00000 87 D41 0.00097 0.09225 0.000001000.00000 88 D42 -0.16010 -0.10003 0.000001000.00000 RFO step: Lambda0=7.486372633D-14 Lambda=-6.68268219D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016821 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00006 0.00000 -0.00016 -0.00016 2.61053 R2 4.04387 0.00001 0.00000 0.00010 0.00010 4.04397 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.61046 0.00005 0.00000 0.00012 0.00012 2.61058 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R7 4.04393 0.00000 0.00000 0.00004 0.00004 4.04396 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R10 2.61068 -0.00006 0.00000 -0.00015 -0.00015 2.61053 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61039 0.00008 0.00000 0.00020 0.00020 2.61059 R14 2.03403 0.00000 0.00000 0.00001 0.00001 2.03405 R15 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80446 0.00001 0.00000 -0.00003 -0.00003 1.80443 A2 2.08806 -0.00001 0.00000 0.00002 0.00002 2.08808 A3 2.07445 0.00000 0.00000 -0.00006 -0.00006 2.07439 A4 1.76408 0.00001 0.00000 0.00001 0.00001 1.76409 A5 1.59507 -0.00001 0.00000 0.00005 0.00005 1.59513 A6 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A7 2.12376 0.00000 0.00000 0.00002 0.00002 2.12378 A8 2.04996 -0.00001 0.00000 -0.00008 -0.00008 2.04988 A9 2.04986 0.00001 0.00000 0.00006 0.00006 2.04992 A10 1.80437 0.00000 0.00000 0.00005 0.00005 1.80441 A11 2.08816 0.00000 0.00000 -0.00004 -0.00004 2.08812 A12 2.07428 0.00000 0.00000 0.00010 0.00010 2.07438 A13 1.76408 -0.00001 0.00000 -0.00004 -0.00004 1.76403 A14 1.59524 0.00000 0.00000 -0.00010 -0.00010 1.59514 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80447 0.00000 0.00000 -0.00003 -0.00003 1.80444 A17 1.59504 0.00000 0.00000 0.00003 0.00003 1.59507 A18 1.76418 0.00000 0.00000 -0.00006 -0.00006 1.76412 A19 2.07445 0.00000 0.00000 -0.00005 -0.00005 2.07439 A20 2.08804 0.00000 0.00000 0.00004 0.00004 2.08808 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.12380 0.00000 0.00000 -0.00002 -0.00002 2.12378 A23 2.04999 -0.00002 0.00000 -0.00011 -0.00011 2.04988 A24 2.04981 0.00002 0.00000 0.00010 0.00010 2.04991 A25 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A26 1.59518 0.00001 0.00000 -0.00003 -0.00003 1.59515 A27 1.76406 -0.00001 0.00000 -0.00002 -0.00002 1.76404 A28 2.07430 0.00000 0.00000 0.00008 0.00008 2.07438 A29 2.08814 0.00001 0.00000 -0.00002 -0.00002 2.08811 A30 2.00168 0.00000 0.00000 -0.00004 -0.00004 2.00164 D1 1.12998 -0.00001 0.00000 0.00005 0.00005 1.13003 D2 -1.63817 -0.00001 0.00000 0.00006 0.00006 -1.63811 D3 3.07182 0.00000 0.00000 0.00004 0.00004 3.07186 D4 0.30366 0.00000 0.00000 0.00006 0.00006 0.30372 D5 -0.60114 -0.00001 0.00000 0.00002 0.00002 -0.60113 D6 2.91389 -0.00001 0.00000 0.00003 0.00003 2.91392 D7 0.00043 0.00000 0.00000 -0.00020 -0.00020 0.00023 D8 -2.09618 -0.00001 0.00000 -0.00028 -0.00028 -2.09646 D9 2.17117 0.00000 0.00000 -0.00023 -0.00023 2.17094 D10 -2.17025 0.00000 0.00000 -0.00021 -0.00021 -2.17046 D11 2.01633 -0.00001 0.00000 -0.00029 -0.00029 2.01604 D12 0.00049 0.00000 0.00000 -0.00024 -0.00024 0.00024 D13 2.09718 -0.00001 0.00000 -0.00025 -0.00025 2.09692 D14 0.00057 -0.00001 0.00000 -0.00033 -0.00033 0.00023 D15 -2.01527 0.00000 0.00000 -0.00028 -0.00028 -2.01556 D16 -1.13035 -0.00001 0.00000 0.00009 0.00009 -1.13027 D17 -3.07217 0.00000 0.00000 0.00013 0.00013 -3.07204 D18 0.60086 -0.00001 0.00000 0.00003 0.00003 0.60089 D19 1.63782 -0.00001 0.00000 0.00004 0.00004 1.63786 D20 -0.30399 0.00000 0.00000 0.00008 0.00008 -0.30391 D21 -2.91415 -0.00001 0.00000 -0.00002 -0.00002 -2.91417 D22 0.00049 -0.00001 0.00000 -0.00024 -0.00024 0.00025 D23 2.09723 -0.00001 0.00000 -0.00030 -0.00030 2.09693 D24 -2.17022 0.00000 0.00000 -0.00025 -0.00025 -2.17046 D25 2.17125 -0.00001 0.00000 -0.00029 -0.00029 2.17096 D26 -2.01520 -0.00001 0.00000 -0.00035 -0.00035 -2.01554 D27 0.00054 0.00000 0.00000 -0.00030 -0.00030 0.00025 D28 -2.09611 -0.00001 0.00000 -0.00033 -0.00033 -2.09644 D29 0.00063 -0.00001 0.00000 -0.00038 -0.00038 0.00025 D30 2.01637 0.00000 0.00000 -0.00033 -0.00033 2.01604 D31 1.12992 -0.00001 0.00000 0.00009 0.00009 1.13000 D32 -1.63827 -0.00001 0.00000 0.00016 0.00016 -1.63811 D33 -0.60118 0.00000 0.00000 0.00008 0.00008 -0.60110 D34 2.91382 -0.00001 0.00000 0.00015 0.00015 2.91397 D35 3.07187 0.00000 0.00000 0.00001 0.00001 3.07188 D36 0.30369 -0.00001 0.00000 0.00007 0.00007 0.30376 D37 -1.13031 -0.00001 0.00000 0.00006 0.00006 -1.13024 D38 0.60087 0.00000 0.00000 0.00006 0.00006 0.60093 D39 -3.07211 0.00000 0.00000 0.00009 0.00009 -3.07202 D40 1.63791 -0.00001 0.00000 -0.00005 -0.00005 1.63786 D41 -2.91410 -0.00001 0.00000 -0.00005 -0.00005 -2.91415 D42 -0.30389 0.00000 0.00000 -0.00002 -0.00002 -0.30391 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-3.341368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3552 1.54 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.466 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.54 1.3552 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.54 3.466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.54 1.3552 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3552 1.54 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3878 59.1189 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.637 120.0 111.7843 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.857 120.0 111.7843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0746 100.0 111.7843 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3908 109.8531 111.7843 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6846 120.0 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6825 120.0 120.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4541 120.0 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4483 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3826 100.0 59.1189 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.643 111.7843 120.0 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8475 111.7843 120.0 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0742 111.7843 100.0 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4004 111.7843 109.8531 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 109.4712 120.0 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3883 100.0 59.1189 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3891 111.7843 109.8531 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0803 111.7843 100.0 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8571 111.7843 120.0 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.636 111.7843 120.0 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6832 109.4712 120.0 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6846 120.0 120.0 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4556 120.0 120.0 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4455 120.0 120.0 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3848 59.1189 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3969 109.8531 111.7843 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0731 100.0 111.7843 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8485 120.0 111.7843 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6414 120.0 111.7843 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6879 120.0 109.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7431 96.4102 120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8604 -83.5898 -60.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0021 -180.0 -121.5567 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3986 0.0 58.4433 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.443 0.0 1.5567 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9535 180.0 -178.4433 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0249 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1021 -113.7953 -118.4433 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3988 119.0864 118.4433 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3461 -119.0864 -118.4433 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.527 127.1182 123.1134 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0278 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1594 113.7953 118.4433 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0324 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4667 -127.1183 -123.1134 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7645 -120.0 -96.4102 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0221 121.5567 179.9999 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4268 -1.5567 0.0 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8401 60.0 83.5898 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4175 -58.4433 -0.0001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9686 178.4433 180.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0282 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1624 118.4433 113.7953 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3442 -118.4433 -119.0864 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4034 118.4433 119.0864 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4624 -123.1134 -127.1183 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.031 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0984 -118.4433 -113.7953 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0358 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5292 123.1134 127.1182 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7395 120.0 96.4102 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8658 -60.0 -83.5898 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.445 1.5567 0.0 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9497 -178.4433 180.0 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0054 -121.5567 -180.0 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4001 58.4433 0.0 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7617 -96.4102 -120.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4271 0.0 -1.5567 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0188 179.9999 121.5567 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8456 83.5898 60.0 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9656 180.0 178.4433 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4115 -0.0001 -58.4433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083150 1.053676 -0.574981 2 6 0 -5.910554 0.324182 -0.613044 3 6 0 -4.878220 0.563325 0.273155 4 6 0 -4.244895 2.545192 -0.227352 5 6 0 -5.088422 2.898667 -1.262773 6 6 0 -6.450042 3.035761 -1.074765 7 1 0 -7.838307 0.884416 -1.319583 8 1 0 -5.667709 -0.177204 -1.534026 9 1 0 -4.741164 2.725852 -2.266819 10 1 0 -6.808003 3.415167 -0.135666 11 1 0 -7.083501 3.248816 -1.915408 12 1 0 -7.457121 1.384789 0.376086 13 1 0 -3.956608 0.021009 0.173879 14 1 0 -5.115814 0.864323 1.276629 15 1 0 -4.466389 2.894475 0.764091 16 1 0 -3.201288 2.384970 -0.423693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412777 1.381395 0.000000 4 C 3.225083 2.802867 2.139955 0.000000 5 C 2.802854 2.779572 2.803049 1.381513 0.000000 6 C 2.139923 2.803015 3.224973 2.412766 1.381359 7 H 1.073938 2.128213 3.376688 4.106550 3.409150 8 H 2.106729 1.076369 2.106556 3.338149 3.141678 9 H 3.338171 3.141730 3.338679 2.106738 1.076365 10 H 2.417715 3.253843 3.467593 2.708281 2.119930 11 H 2.572039 3.409610 4.106694 3.376730 2.128116 12 H 1.074252 2.120173 2.708529 3.468295 3.253985 13 H 3.376752 2.128160 1.073932 2.572080 3.409675 14 H 2.708269 2.119960 1.074250 2.417805 3.253901 15 H 3.468298 3.254001 2.417620 1.074252 2.120170 16 H 4.106591 3.409227 2.572176 1.073935 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338579 2.425803 0.000000 9 H 2.106490 3.725646 3.134200 0.000000 10 H 1.074240 2.977900 4.020052 3.047752 0.000000 11 H 1.073938 2.552474 3.726598 2.425597 1.808605 12 H 2.417619 1.808581 3.048007 4.019928 2.192186 13 H 4.106708 4.247762 2.425715 3.726756 4.443713 14 H 3.467616 3.762005 3.047811 4.020159 3.371185 15 H 2.708548 4.444307 4.019917 3.048008 2.561999 16 H 3.376659 4.955424 3.725696 2.425806 3.762003 11 12 13 14 15 11 H 0.000000 12 H 2.977437 0.000000 13 H 4.955937 3.762230 0.000000 14 H 4.443726 2.561949 1.808590 0.000000 15 H 3.762253 3.372563 2.977421 2.192251 0.000000 16 H 4.247708 4.444336 2.552629 2.978066 1.808565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069671 -1.206681 -0.178158 2 6 0 -1.389782 -0.000210 0.413912 3 6 0 -1.070278 1.206096 -0.178536 4 6 0 1.069677 1.206687 -0.178141 5 6 0 1.389791 0.000192 0.413868 6 6 0 1.070252 -1.206079 -0.178548 7 1 0 -1.275607 -2.124098 0.340763 8 1 0 -1.567048 -0.000008 1.475584 9 1 0 1.567152 -0.000073 1.475520 10 1 0 1.096266 -1.280361 -1.249901 11 1 0 1.276867 -2.123637 0.339854 12 1 0 -1.095920 -1.281586 -1.249474 13 1 0 -1.276907 2.123663 0.339832 14 1 0 -1.096354 1.280362 -1.249898 15 1 0 1.095897 1.281638 -1.249455 16 1 0 1.275722 2.124071 0.340790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349597 3.7588133 2.3802113 ********************************************************************** 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 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09475 1.12986 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47395 1.61231 1.78590 Alpha virt. eigenvalues -- 1.84859 1.86660 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342138 0.439262 -0.105806 -0.020016 -0.033007 0.081165 2 C 0.439262 5.281984 0.439193 -0.033005 -0.086036 -0.032988 3 C -0.105806 0.439193 5.342127 0.081185 -0.032986 -0.020004 4 C -0.020016 -0.033005 0.081185 5.342099 0.439262 -0.105805 5 C -0.033007 -0.086036 -0.032986 0.439262 5.281995 0.439188 6 C 0.081165 -0.032988 -0.020004 -0.105805 0.439188 5.342165 7 H 0.392452 -0.044225 0.003247 0.000120 0.000417 -0.009491 8 H -0.043455 0.407755 -0.043482 0.000474 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043451 0.407759 -0.043491 10 H -0.016288 -0.000076 0.000333 0.000909 -0.054323 0.395197 11 H -0.009495 0.000417 0.000120 0.003247 -0.044229 0.392467 12 H 0.395182 -0.054289 0.000910 0.000332 -0.000075 -0.016286 13 H 0.003246 -0.044224 0.392463 -0.009494 0.000417 0.000120 14 H 0.000909 -0.054321 0.395193 -0.016285 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016286 0.395182 -0.054290 0.000910 16 H 0.000120 0.000417 -0.009488 0.392453 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392452 -0.043455 0.000474 -0.016288 -0.009495 0.395182 2 C -0.044225 0.407755 -0.000293 -0.000076 0.000417 -0.054289 3 C 0.003247 -0.043482 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043451 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407759 -0.054323 -0.044229 -0.000075 6 C -0.009491 0.000475 -0.043491 0.395197 0.392467 -0.016286 7 H 0.468345 -0.002369 -0.000007 0.000227 -0.000081 -0.023487 8 H -0.002369 0.469746 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469749 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477445 -0.023481 -0.001576 11 H -0.000081 -0.000007 -0.002371 -0.023481 0.468325 0.000226 12 H -0.023487 0.002373 -0.000006 -0.001576 0.000226 0.477419 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000909 0.000332 0.000120 2 C -0.044224 -0.054321 -0.000075 0.000417 3 C 0.392463 0.395193 -0.016286 -0.009488 4 C -0.009494 -0.016285 0.395182 0.392453 5 C 0.000417 -0.000075 -0.054290 -0.044228 6 C 0.000120 0.000333 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468323 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477453 -0.001575 0.000227 15 H 0.000226 -0.001575 0.477425 -0.023489 16 H -0.000081 0.000227 -0.023489 0.468352 Mulliken charges: 1 1 C -0.427214 2 C -0.219496 3 C -0.427193 4 C -0.427209 5 C -0.219496 6 C -0.427201 7 H 0.214944 8 H 0.208756 9 H 0.208755 10 H 0.217622 11 H 0.214954 12 H 0.217636 13 H 0.214956 14 H 0.217615 15 H 0.217633 16 H 0.214937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005365 2 C -0.010740 3 C 0.005378 4 C 0.005362 5 C -0.010740 6 C 0.005375 Electronic spatial extent (au): = 587.7928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7150 ZZ= -36.1434 XY= -0.0034 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1786 ZZ= 2.7503 XY= -0.0034 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0001 ZZZ= -1.4130 XYY= 0.0000 XXY= 0.0007 XXZ= 2.2487 XZZ= -0.0001 YZZ= -0.0003 YYZ= 1.4206 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1716 YYYY= -307.7748 ZZZZ= -89.1394 XXXY= -0.0236 XXXZ= 0.0019 YYYX= -0.0137 YYYZ= -0.0006 ZZZX= 0.0003 ZZZY= -0.0003 XXYY= -116.4694 XXZZ= -75.9964 YYZZ= -68.2313 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 0.0017 N-N= 2.288327860630D+02 E-N=-9.960112046978D+02 KE= 2.312136282248D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|XW6613|27-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-7.0831499447,1.0536759105,-0.5749806249|C ,-5.9105540355,0.3241819435,-0.6130441956|C,-4.8782198803,0.5633246968 ,0.2731546064|C,-4.2448949162,2.5451923025,-0.2273521658|C,-5.08842155 56,2.8986670988,-1.2627730756|C,-6.4500418458,3.0357606386,-1.07476461 84|H,-7.8383066128,0.8844161315,-1.3195825474|H,-5.6677089932,-0.17720 43985,-1.5340264565|H,-4.7411641817,2.7258522726,-2.2668191107|H,-6.80 80031212,3.4151674067,-0.1356658323|H,-7.0835010664,3.2488159136,-1.91 54076045|H,-7.4571209483,1.3847892549,0.3760858034|H,-3.9566083452,0.0 210087804,0.1738785465|H,-5.115814229,0.8643230413,1.2766291642|H,-4.4 663887692,2.8944751019,0.7640911808|H,-3.2012875048,2.3849700449,-0.42 36932595||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=5.73 0e-009|RMSF=2.520e-005|Dipole=-0.0173411,0.0197982,0.0564866|Quadrupol e=1.7453947,-3.4772765,1.7318818,-1.8280407,0.5486231,1.3736674|PG=C01 [X(C6H10)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 08:37:20 2015. 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=2,75=-5,116=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: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.0831499447,1.0536759105,-0.5749806249 C,0,-5.9105540355,0.3241819435,-0.6130441956 C,0,-4.8782198803,0.5633246968,0.2731546064 C,0,-4.2448949162,2.5451923025,-0.2273521658 C,0,-5.0884215556,2.8986670988,-1.2627730756 C,0,-6.4500418458,3.0357606386,-1.0747646184 H,0,-7.8383066128,0.8844161315,-1.3195825474 H,0,-5.6677089932,-0.1772043985,-1.5340264565 H,0,-4.7411641817,2.7258522726,-2.2668191107 H,0,-6.8080031212,3.4151674067,-0.1356658323 H,0,-7.0835010664,3.2488159136,-1.9154076045 H,0,-7.4571209483,1.3847892549,0.3760858034 H,0,-3.9566083452,0.0210087804,0.1738785465 H,0,-5.115814229,0.8643230413,1.2766291642 H,0,-4.4663887692,2.8944751019,0.7640911808 H,0,-3.2012875048,2.3849700449,-0.4236932595 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3878 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.637 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.857 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0746 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3908 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6846 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6825 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4541 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4483 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3826 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.643 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8475 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0742 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4004 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6861 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3883 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3891 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0803 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8571 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.636 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6832 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6846 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4556 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4455 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3848 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3969 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0731 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8485 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6414 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6879 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7431 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8604 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0021 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3986 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.443 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9535 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0249 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1021 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3988 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3461 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.527 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0278 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1594 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0324 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4667 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7645 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0221 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4268 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8401 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4175 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9686 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0282 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1624 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3442 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4034 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4624 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.031 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0984 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0358 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5292 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7395 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8658 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.445 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9497 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0054 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4001 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7617 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4271 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0188 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8456 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9656 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4115 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 -7.083150 1.053676 -0.574981 2 6 0 -5.910554 0.324182 -0.613044 3 6 0 -4.878220 0.563325 0.273155 4 6 0 -4.244895 2.545192 -0.227352 5 6 0 -5.088422 2.898667 -1.262773 6 6 0 -6.450042 3.035761 -1.074765 7 1 0 -7.838307 0.884416 -1.319583 8 1 0 -5.667709 -0.177204 -1.534026 9 1 0 -4.741164 2.725852 -2.266819 10 1 0 -6.808003 3.415167 -0.135666 11 1 0 -7.083501 3.248816 -1.915408 12 1 0 -7.457121 1.384789 0.376086 13 1 0 -3.956608 0.021009 0.173879 14 1 0 -5.115814 0.864323 1.276629 15 1 0 -4.466389 2.894475 0.764091 16 1 0 -3.201288 2.384970 -0.423693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412777 1.381395 0.000000 4 C 3.225083 2.802867 2.139955 0.000000 5 C 2.802854 2.779572 2.803049 1.381513 0.000000 6 C 2.139923 2.803015 3.224973 2.412766 1.381359 7 H 1.073938 2.128213 3.376688 4.106550 3.409150 8 H 2.106729 1.076369 2.106556 3.338149 3.141678 9 H 3.338171 3.141730 3.338679 2.106738 1.076365 10 H 2.417715 3.253843 3.467593 2.708281 2.119930 11 H 2.572039 3.409610 4.106694 3.376730 2.128116 12 H 1.074252 2.120173 2.708529 3.468295 3.253985 13 H 3.376752 2.128160 1.073932 2.572080 3.409675 14 H 2.708269 2.119960 1.074250 2.417805 3.253901 15 H 3.468298 3.254001 2.417620 1.074252 2.120170 16 H 4.106591 3.409227 2.572176 1.073935 2.128195 6 7 8 9 10 6 C 0.000000 7 H 2.572061 0.000000 8 H 3.338579 2.425803 0.000000 9 H 2.106490 3.725646 3.134200 0.000000 10 H 1.074240 2.977900 4.020052 3.047752 0.000000 11 H 1.073938 2.552474 3.726598 2.425597 1.808605 12 H 2.417619 1.808581 3.048007 4.019928 2.192186 13 H 4.106708 4.247762 2.425715 3.726756 4.443713 14 H 3.467616 3.762005 3.047811 4.020159 3.371185 15 H 2.708548 4.444307 4.019917 3.048008 2.561999 16 H 3.376659 4.955424 3.725696 2.425806 3.762003 11 12 13 14 15 11 H 0.000000 12 H 2.977437 0.000000 13 H 4.955937 3.762230 0.000000 14 H 4.443726 2.561949 1.808590 0.000000 15 H 3.762253 3.372563 2.977421 2.192251 0.000000 16 H 4.247708 4.444336 2.552629 2.978066 1.808565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069671 -1.206681 -0.178158 2 6 0 -1.389782 -0.000210 0.413912 3 6 0 -1.070278 1.206096 -0.178536 4 6 0 1.069677 1.206687 -0.178141 5 6 0 1.389791 0.000192 0.413868 6 6 0 1.070252 -1.206079 -0.178548 7 1 0 -1.275607 -2.124098 0.340763 8 1 0 -1.567048 -0.000008 1.475584 9 1 0 1.567152 -0.000073 1.475520 10 1 0 1.096266 -1.280361 -1.249901 11 1 0 1.276867 -2.123637 0.339854 12 1 0 -1.095920 -1.281586 -1.249474 13 1 0 -1.276907 2.123663 0.339832 14 1 0 -1.096354 1.280362 -1.249898 15 1 0 1.095897 1.281638 -1.249455 16 1 0 1.275722 2.124071 0.340790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349597 3.7588133 2.3802113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8327860630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\QST2_reshaped_(e).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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) = -231.602802459 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. 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= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 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 canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09475 1.12986 1.16178 1.18652 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43861 1.46677 1.47395 1.61231 1.78590 Alpha virt. eigenvalues -- 1.84859 1.86660 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342138 0.439262 -0.105806 -0.020016 -0.033007 0.081165 2 C 0.439262 5.281984 0.439193 -0.033005 -0.086036 -0.032988 3 C -0.105806 0.439193 5.342127 0.081185 -0.032986 -0.020004 4 C -0.020016 -0.033005 0.081185 5.342099 0.439262 -0.105805 5 C -0.033007 -0.086036 -0.032986 0.439262 5.281995 0.439188 6 C 0.081165 -0.032988 -0.020004 -0.105805 0.439188 5.342165 7 H 0.392452 -0.044225 0.003247 0.000120 0.000417 -0.009491 8 H -0.043455 0.407755 -0.043482 0.000474 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000474 -0.043451 0.407759 -0.043491 10 H -0.016288 -0.000076 0.000333 0.000909 -0.054323 0.395197 11 H -0.009495 0.000417 0.000120 0.003247 -0.044229 0.392467 12 H 0.395182 -0.054289 0.000910 0.000332 -0.000075 -0.016286 13 H 0.003246 -0.044224 0.392463 -0.009494 0.000417 0.000120 14 H 0.000909 -0.054321 0.395193 -0.016285 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016286 0.395182 -0.054290 0.000910 16 H 0.000120 0.000417 -0.009488 0.392453 -0.044228 0.003247 7 8 9 10 11 12 1 C 0.392452 -0.043455 0.000474 -0.016288 -0.009495 0.395182 2 C -0.044225 0.407755 -0.000293 -0.000076 0.000417 -0.054289 3 C 0.003247 -0.043482 0.000474 0.000333 0.000120 0.000910 4 C 0.000120 0.000474 -0.043451 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407759 -0.054323 -0.044229 -0.000075 6 C -0.009491 0.000475 -0.043491 0.395197 0.392467 -0.016286 7 H 0.468345 -0.002369 -0.000007 0.000227 -0.000081 -0.023487 8 H -0.002369 0.469746 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469749 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477445 -0.023481 -0.001576 11 H -0.000081 -0.000007 -0.002371 -0.023481 0.468325 0.000226 12 H -0.023487 0.002373 -0.000006 -0.001576 0.000226 0.477419 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000909 0.000332 0.000120 2 C -0.044224 -0.054321 -0.000075 0.000417 3 C 0.392463 0.395193 -0.016286 -0.009488 4 C -0.009494 -0.016285 0.395182 0.392453 5 C 0.000417 -0.000075 -0.054290 -0.044228 6 C 0.000120 0.000333 0.000910 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468323 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477453 -0.001575 0.000227 15 H 0.000226 -0.001575 0.477425 -0.023489 16 H -0.000081 0.000227 -0.023489 0.468352 Mulliken charges: 1 1 C -0.427214 2 C -0.219496 3 C -0.427193 4 C -0.427209 5 C -0.219496 6 C -0.427201 7 H 0.214944 8 H 0.208756 9 H 0.208755 10 H 0.217622 11 H 0.214954 12 H 0.217636 13 H 0.214956 14 H 0.217615 15 H 0.217633 16 H 0.214937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005365 2 C -0.010740 3 C 0.005378 4 C 0.005362 5 C -0.010740 6 C 0.005375 APT charges: 1 1 C 0.064313 2 C -0.168924 3 C 0.064497 4 C 0.064329 5 C -0.168922 6 C 0.064478 7 H 0.004920 8 H 0.022898 9 H 0.022892 10 H 0.003669 11 H 0.004944 12 H 0.003701 13 H 0.004943 14 H 0.003661 15 H 0.003695 16 H 0.004907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072933 2 C -0.146026 3 C 0.073101 4 C 0.072931 5 C -0.146030 6 C 0.073091 Electronic spatial extent (au): = 587.7928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7150 ZZ= -36.1434 XY= -0.0034 XZ= 0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1786 ZZ= 2.7503 XY= -0.0034 XZ= 0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0001 ZZZ= -1.4130 XYY= 0.0000 XXY= 0.0007 XXZ= 2.2487 XZZ= -0.0001 YZZ= -0.0003 YYZ= 1.4206 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1716 YYYY= -307.7748 ZZZZ= -89.1394 XXXY= -0.0236 XXXZ= 0.0019 YYYX= -0.0137 YYYZ= -0.0006 ZZZX= 0.0003 ZZZY= -0.0003 XXYY= -116.4694 XXZZ= -75.9964 YYZZ= -68.2313 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 0.0017 N-N= 2.288327860630D+02 E-N=-9.960112045788D+02 KE= 2.312136281842D+02 Exact polarizability: 63.746 -0.001 74.236 0.001 0.000 50.334 Approx polarizability: 59.557 -0.002 74.156 0.000 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0074 -3.5042 -0.8688 -0.0007 -0.0007 -0.0006 Low frequencies --- 3.1228 155.2770 382.0087 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2473355 1.1576923 0.3270522 Diagonal vibrational hyperpolarizability: -0.0051363 0.0006476 0.5265380 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 -- -840.0074 155.2770 382.0087 Red. masses -- 8.4531 2.2249 5.3911 Frc consts -- 3.5143 0.0316 0.4635 IR Inten -- 1.6205 0.0000 0.0607 Raman Activ -- 27.0073 0.1941 42.0648 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.28 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.28 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.2296 441.8661 459.2570 Red. masses -- 4.5464 2.1411 2.1542 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2217 0.0042 Raman Activ -- 21.0806 18.1743 1.7872 Depolar (P) -- 0.7500 0.7500 0.1181 Depolar (U) -- 0.8571 0.8571 0.2112 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.21 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 12 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.13 14 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 15 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.21 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 7 8 9 A A A Frequencies -- 459.7812 494.2175 858.4700 Red. masses -- 1.7180 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7625 0.0414 0.1267 Raman Activ -- 0.6465 8.2018 5.1425 Depolar (P) -- 0.7489 0.1991 0.7300 Depolar (U) -- 0.8564 0.3320 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 0.05 0.09 -0.02 0.00 -0.03 0.01 2 6 -0.03 0.00 0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.01 -0.09 -0.03 0.05 -0.08 -0.02 0.00 0.03 0.01 4 6 0.02 0.09 0.03 -0.05 -0.09 -0.02 0.00 0.03 0.01 5 6 -0.03 0.00 -0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.02 -0.09 0.03 -0.05 0.08 -0.02 0.00 -0.03 0.01 7 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 -0.12 0.00 0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 -0.14 0.00 -0.10 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 -0.03 0.04 0.27 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 0.09 0.37 -0.05 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 0.09 -0.37 -0.05 0.12 -0.32 -0.04 0.21 -0.08 0.00 15 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 16 1 -0.03 -0.04 0.27 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.4544 872.0657 886.0805 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.9029 71.8417 7.4129 Raman Activ -- 1.1338 6.2450 0.6262 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 11 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 12 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.02 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.2620 1085.2595 1105.8331 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6484 Raman Activ -- 0.7790 3.8306 7.1489 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3163 1131.1382 1160.7190 Red. masses -- 1.0766 1.9131 1.2595 Frc consts -- 0.7947 1.4421 0.9998 IR Inten -- 0.2039 26.4730 0.1535 Raman Activ -- 0.0001 0.1137 19.2981 Depolar (P) -- 0.7493 0.7500 0.3202 Depolar (U) -- 0.8567 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5751 1188.2235 1198.1941 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5078 0.0000 0.0000 Raman Activ -- 2.9771 5.4153 6.9395 Depolar (P) -- 0.7500 0.1494 0.7500 Depolar (U) -- 0.8571 0.2600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.5154 1396.5567 1403.1280 Red. masses -- 1.2707 1.4489 2.0923 Frc consts -- 1.1116 1.6650 2.4270 IR Inten -- 20.3632 3.5401 2.1044 Raman Activ -- 3.2426 7.0409 2.6173 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.03 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.16 -0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 -0.18 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.01 0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.07 -0.42 -0.07 11 1 -0.13 0.05 0.09 -0.12 -0.09 -0.06 0.15 0.07 0.04 12 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 13 1 -0.13 0.05 -0.09 -0.12 -0.09 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.07 -0.42 0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.06 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.16 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6786 1423.6053 1583.0234 Red. masses -- 1.8753 1.3470 1.3352 Frc consts -- 2.2206 1.6084 1.9714 IR Inten -- 0.1060 0.0001 10.4166 Raman Activ -- 9.9349 8.8574 0.0175 Depolar (P) -- 0.0502 0.7494 0.7500 Depolar (U) -- 0.0956 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 0.02 -0.04 -0.05 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.09 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.02 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 -0.02 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 11 1 0.10 0.08 0.06 -0.02 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.40 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.02 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.40 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7693 1671.4552 1687.0968 Red. masses -- 1.1983 1.2691 1.5062 Frc consts -- 1.8068 2.0889 2.5258 IR Inten -- 0.0000 0.5776 0.0720 Raman Activ -- 9.3340 3.5424 23.4082 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.08 -0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.07 0.02 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 -0.07 -0.25 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.09 -0.32 0.05 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.07 -0.26 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.09 -0.32 0.05 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.08 0.29 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.10 -0.35 -0.06 15 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.10 -0.35 -0.05 16 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.08 0.29 31 32 33 A A A Frequencies -- 1687.1730 1747.5836 3302.0306 Red. masses -- 1.2405 2.8547 1.0708 Frc consts -- 2.0805 5.1368 6.8788 IR Inten -- 8.4524 0.0000 0.3573 Raman Activ -- 10.5557 22.2160 20.5572 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 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.02 0.00 0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.16 0.34 -0.01 0.00 -0.20 -0.05 -0.22 0.13 8 1 0.00 -0.01 0.04 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 -0.01 0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.07 0.33 -0.06 -0.02 0.30 -0.08 0.00 0.01 0.19 11 1 0.01 0.16 0.34 -0.01 0.00 0.20 -0.05 0.22 -0.13 12 1 0.07 0.33 -0.06 -0.01 -0.30 0.07 0.00 -0.01 -0.19 13 1 -0.02 -0.15 0.32 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 0.06 -0.31 -0.06 0.02 -0.30 -0.08 0.00 0.01 -0.19 15 1 -0.06 -0.31 -0.06 0.01 0.30 0.08 0.00 -0.01 0.19 16 1 0.02 -0.15 0.32 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8285 3307.3418 3308.9592 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8061 6.9703 6.9384 IR Inten -- 0.0000 27.4542 31.1240 Raman Activ -- 26.9804 77.5220 2.2362 Depolar (P) -- 0.7500 0.7022 0.7500 Depolar (U) -- 0.8571 0.8250 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.42 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4652 3324.6052 3379.7549 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9318 7.5043 IR Inten -- 30.9358 1.1009 0.0000 Raman Activ -- 0.2700 361.9964 23.5132 Depolar (P) -- 0.7499 0.0786 0.7500 Depolar (U) -- 0.8571 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 11 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8582 3396.7956 3403.6231 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5826 12.5588 40.1140 Raman Activ -- 36.0761 92.0671 97.7668 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 8 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96191 480.13589 758.22731 X 1.00000 -0.00011 0.00000 Y 0.00011 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53496 3.75881 2.38021 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.7 (Joules/Mol) 95.30251 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.62 568.65 635.75 660.77 (Kelvin) 661.52 711.07 1235.15 1245.19 1254.71 1274.87 1411.82 1561.44 1591.05 1610.44 1627.45 1670.01 1672.68 1709.59 1723.93 1753.17 2009.33 2018.79 2039.72 2048.25 2277.61 2301.71 2404.85 2427.35 2427.46 2514.38 4750.88 4752.03 4758.52 4760.85 4773.09 4783.36 4862.71 4868.61 4887.23 4897.05 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257493D-56 -56.589235 -130.301529 Total V=0 0.185313D+14 13.267907 30.550484 Vib (Bot) 0.646575D-69 -69.189381 -159.314438 Vib (Bot) 1 0.130383D+01 0.115222 0.265308 Vib (Bot) 2 0.472637D+00 -0.325473 -0.749429 Vib (Bot) 3 0.452538D+00 -0.344345 -0.792883 Vib (Bot) 4 0.390648D+00 -0.408214 -0.939948 Vib (Bot) 5 0.370582D+00 -0.431115 -0.992679 Vib (Bot) 6 0.370000D+00 -0.431799 -0.994253 Vib (Bot) 7 0.334255D+00 -0.475922 -1.095851 Vib (V=0) 0.465329D+01 0.667760 1.537575 Vib (V=0) 1 0.189642D+01 0.277934 0.639966 Vib (V=0) 2 0.118803D+01 0.074827 0.172296 Vib (V=0) 3 0.117438D+01 0.069809 0.160742 Vib (V=0) 4 0.113451D+01 0.054809 0.126203 Vib (V=0) 5 0.112236D+01 0.050132 0.115433 Vib (V=0) 6 0.112201D+01 0.049998 0.115124 Vib (V=0) 7 0.110144D+01 0.041960 0.096616 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136254D+06 5.134349 11.822275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044179 -0.000035258 -0.000012140 2 6 -0.000082105 0.000019960 -0.000019770 3 6 0.000018467 0.000008473 0.000033421 4 6 -0.000022456 0.000012779 -0.000040060 5 6 0.000096012 -0.000013487 0.000027254 6 6 -0.000062433 0.000015797 0.000016394 7 1 0.000000842 -0.000002731 0.000001917 8 1 -0.000011466 0.000003453 -0.000004837 9 1 0.000018887 -0.000007242 0.000003287 10 1 -0.000013792 0.000001520 0.000003258 11 1 -0.000000046 -0.000003595 0.000003504 12 1 0.000008455 -0.000007170 -0.000000705 13 1 0.000002765 0.000002942 -0.000005257 14 1 0.000009527 0.000004250 0.000002708 15 1 -0.000007343 0.000003465 -0.000008213 16 1 0.000000508 -0.000003156 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096012 RMS 0.000025203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078255 RMS 0.000014664 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 --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10155 0.13076 0.13197 Eigenvalues --- 0.14246 0.16303 0.22102 0.38563 0.38613 Eigenvalues --- 0.38964 0.39087 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48020 Eigenvalues --- 0.48505 0.57777 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R10 R5 1 0.55522 -0.55519 0.15002 -0.15001 -0.14995 R13 D34 D6 D41 D21 1 0.14992 0.11748 -0.11747 0.11742 -0.11739 Angle between quadratic step and forces= 79.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030307 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00006 0.00000 -0.00014 -0.00014 2.61055 R2 4.04387 0.00001 0.00000 0.00011 0.00011 4.04398 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04393 0.00000 0.00000 0.00005 0.00005 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61068 -0.00006 0.00000 -0.00013 -0.00013 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61039 0.00008 0.00000 0.00016 0.00016 2.61055 R14 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R15 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80446 0.00001 0.00000 -0.00004 -0.00004 1.80442 A2 2.08806 -0.00001 0.00000 0.00004 0.00004 2.08810 A3 2.07445 0.00000 0.00000 -0.00006 -0.00006 2.07439 A4 1.76408 0.00001 0.00000 -0.00002 -0.00002 1.76406 A5 1.59507 -0.00001 0.00000 0.00005 0.00005 1.59512 A6 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A7 2.12376 0.00000 0.00000 0.00003 0.00003 2.12379 A8 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A9 2.04986 0.00001 0.00000 0.00003 0.00003 2.04989 A10 1.80437 0.00000 0.00000 0.00005 0.00005 1.80442 A11 2.08816 0.00000 0.00000 -0.00006 -0.00006 2.08810 A12 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A13 1.76408 -0.00001 0.00000 -0.00002 -0.00002 1.76406 A14 1.59524 0.00000 0.00000 -0.00011 -0.00011 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A17 1.59504 0.00000 0.00000 0.00008 0.00008 1.59512 A18 1.76418 0.00000 0.00000 -0.00012 -0.00012 1.76406 A19 2.07445 0.00000 0.00000 -0.00006 -0.00006 2.07439 A20 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A23 2.04999 -0.00002 0.00000 -0.00009 -0.00009 2.04989 A24 2.04981 0.00002 0.00000 0.00008 0.00008 2.04989 A25 1.80441 -0.00001 0.00000 0.00001 0.00001 1.80442 A26 1.59518 0.00001 0.00000 -0.00005 -0.00005 1.59512 A27 1.76406 -0.00001 0.00000 0.00000 0.00000 1.76406 A28 2.07430 0.00000 0.00000 0.00009 0.00009 2.07439 A29 2.08814 0.00001 0.00000 -0.00004 -0.00004 2.08810 A30 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.12998 -0.00001 0.00000 0.00017 0.00017 1.13015 D2 -1.63817 -0.00001 0.00000 0.00017 0.00017 -1.63801 D3 3.07182 0.00000 0.00000 0.00013 0.00013 3.07194 D4 0.30366 0.00000 0.00000 0.00013 0.00013 0.30379 D5 -0.60114 -0.00001 0.00000 0.00015 0.00015 -0.60100 D6 2.91389 -0.00001 0.00000 0.00015 0.00015 2.91404 D7 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D8 -2.09618 -0.00001 0.00000 -0.00051 -0.00051 -2.09669 D9 2.17117 0.00000 0.00000 -0.00047 -0.00047 2.17070 D10 -2.17025 0.00000 0.00000 -0.00045 -0.00045 -2.17070 D11 2.01633 -0.00001 0.00000 -0.00053 -0.00053 2.01580 D12 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D13 2.09718 -0.00001 0.00000 -0.00049 -0.00049 2.09669 D14 0.00057 -0.00001 0.00000 -0.00057 -0.00057 0.00000 D15 -2.01527 0.00000 0.00000 -0.00052 -0.00052 -2.01580 D16 -1.13035 -0.00001 0.00000 0.00021 0.00021 -1.13015 D17 -3.07217 0.00000 0.00000 0.00022 0.00022 -3.07194 D18 0.60086 -0.00001 0.00000 0.00014 0.00014 0.60100 D19 1.63782 -0.00001 0.00000 0.00019 0.00019 1.63801 D20 -0.30399 0.00000 0.00000 0.00020 0.00020 -0.30379 D21 -2.91415 -0.00001 0.00000 0.00012 0.00012 -2.91403 D22 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00000 D23 2.09723 -0.00001 0.00000 -0.00054 -0.00054 2.09669 D24 -2.17022 0.00000 0.00000 -0.00048 -0.00048 -2.17070 D25 2.17125 -0.00001 0.00000 -0.00055 -0.00055 2.17070 D26 -2.01520 -0.00001 0.00000 -0.00060 -0.00060 -2.01580 D27 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D28 -2.09611 -0.00001 0.00000 -0.00058 -0.00058 -2.09669 D29 0.00063 -0.00001 0.00000 -0.00062 -0.00062 0.00000 D30 2.01637 0.00000 0.00000 -0.00057 -0.00057 2.01580 D31 1.12992 -0.00001 0.00000 0.00023 0.00023 1.13015 D32 -1.63827 -0.00001 0.00000 0.00026 0.00026 -1.63801 D33 -0.60118 0.00000 0.00000 0.00018 0.00018 -0.60100 D34 2.91382 -0.00001 0.00000 0.00021 0.00021 2.91403 D35 3.07187 0.00000 0.00000 0.00007 0.00007 3.07194 D36 0.30369 -0.00001 0.00000 0.00010 0.00010 0.30379 D37 -1.13031 -0.00001 0.00000 0.00016 0.00016 -1.13015 D38 0.60087 0.00000 0.00000 0.00013 0.00013 0.60100 D39 -3.07211 0.00000 0.00000 0.00017 0.00017 -3.07194 D40 1.63791 -0.00001 0.00000 0.00009 0.00009 1.63801 D41 -2.91410 -0.00001 0.00000 0.00006 0.00006 -2.91404 D42 -0.30389 0.00000 0.00000 0.00010 0.00010 -0.30379 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-3.156202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3878 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.637 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.857 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0746 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3908 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6846 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4541 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4483 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3826 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.643 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8475 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0742 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4004 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3883 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3891 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0803 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8571 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.636 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6832 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6846 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4556 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4455 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3848 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3969 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0731 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8485 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6414 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6879 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7431 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8604 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0021 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3986 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.443 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9535 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0249 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1021 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3988 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3461 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.527 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0278 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1594 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0324 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4667 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7645 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0221 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4268 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8401 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4175 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9686 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0282 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1624 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3442 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4034 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4624 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.031 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0984 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0358 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5292 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7395 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8658 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.445 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9497 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0054 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7617 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4271 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0188 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8456 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9656 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|XW6613|27-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-7.0831499447,1.0536759105,-0.5749806249|C,-5 .9105540355,0.3241819435,-0.6130441956|C,-4.8782198803,0.5633246968,0. 2731546064|C,-4.2448949162,2.5451923025,-0.2273521658|C,-5.0884215556, 2.8986670988,-1.2627730756|C,-6.4500418458,3.0357606386,-1.0747646184| H,-7.8383066128,0.8844161315,-1.3195825474|H,-5.6677089932,-0.17720439 85,-1.5340264565|H,-4.7411641817,2.7258522726,-2.2668191107|H,-6.80800 31212,3.4151674067,-0.1356658323|H,-7.0835010664,3.2488159136,-1.91540 76045|H,-7.4571209483,1.3847892549,0.3760858034|H,-3.9566083452,0.0210 087804,0.1738785465|H,-5.115814229,0.8643230413,1.2766291642|H,-4.4663 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JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 08:37:31 2015.