Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8472. 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 16-Mar-2014 ****************************************** %rwf=First QST2 cal.rwf %nosave %chk=H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20,26=3,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,14=-1,18=20,26=3,27=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 -1.20898 0.65072 0.11422 C -1.18117 -0.89705 0.13396 H -1.40034 1.04151 1.12229 H -2.04565 0.98367 -0.51707 H -1.3252 -1.31443 1.13923 H -1.97351 -1.32101 -0.49995 C 0.09421 1.18196 -0.41688 C 0.9424 1.95798 0.25887 H 0.34792 0.88287 -1.43587 H 1.87487 2.30544 -0.17816 H 0.73393 2.28047 1.27739 C 0.19897 -1.14047 -0.41243 C 1.18582 -1.76036 0.23575 H 0.38496 -0.75774 -1.41797 H 2.16671 -1.90032 -0.2109 H 1.0488 -2.1571 1.24008 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02267 -0.25629 2.04051 C -1.02267 -0.25629 -2.04051 H -1.95683 0.18591 2.37671 H -0.83033 -1.28087 2.35368 H -0.83033 -1.28087 -2.35368 H -1.95683 0.18591 -2.37671 C -0.15382 0.42039 1.28854 C 1.15337 -0.11736 0.77407 H -0.39181 1.44562 0.99795 H 1.32747 -1.13218 1.15535 H 1.99018 0.50105 1.13002 C -0.15382 0.42039 -1.28854 C 1.15337 -0.11736 -0.77407 H -0.39181 1.44562 -0.99795 H 1.99018 0.50105 -1.13002 H 1.32747 -1.13218 -1.15535 Iteration 1 RMS(Cart)= 0.11211511 RMS(Int)= 1.00771353 Iteration 2 RMS(Cart)= 0.06318335 RMS(Int)= 0.99571446 Iteration 3 RMS(Cart)= 0.05636455 RMS(Int)= 0.98719877 Iteration 4 RMS(Cart)= 0.05241919 RMS(Int)= 0.98135537 Iteration 5 RMS(Cart)= 0.04883299 RMS(Int)= 0.97777091 Iteration 6 RMS(Cart)= 0.04422243 RMS(Int)= 0.97609107 Iteration 7 RMS(Cart)= 0.03844603 RMS(Int)= 0.97616225 Iteration 8 RMS(Cart)= 0.03516469 RMS(Int)= 0.97664490 Iteration 9 RMS(Cart)= 0.02501282 RMS(Int)= 0.97724411 Iteration 10 RMS(Cart)= 0.02429543 RMS(Int)= 0.97785329 Iteration 11 RMS(Cart)= 0.00874047 RMS(Int)= 0.97834138 Iteration 12 RMS(Cart)= 0.00570847 RMS(Int)= 0.97860583 Iteration 13 RMS(Cart)= 0.00464536 RMS(Int)= 0.97877877 Iteration 14 RMS(Cart)= 0.00376866 RMS(Int)= 0.97891065 Iteration 15 RMS(Cart)= 0.00304748 RMS(Int)= 0.97901738 Iteration 16 RMS(Cart)= 0.00245756 RMS(Int)= 0.97910474 Iteration 17 RMS(Cart)= 0.00197842 RMS(Int)= 0.97917580 Iteration 18 RMS(Cart)= 0.00159142 RMS(Int)= 0.97923304 Iteration 19 RMS(Cart)= 0.00128005 RMS(Int)= 0.97927870 Iteration 20 RMS(Cart)= 0.00103013 RMS(Int)= 0.97931486 Iteration 21 RMS(Cart)= 0.00082977 RMS(Int)= 0.97934333 Iteration 22 RMS(Cart)= 0.00066920 RMS(Int)= 0.97936565 Iteration 23 RMS(Cart)= 0.00054048 RMS(Int)= 0.97938312 Iteration 24 RMS(Cart)= 0.00043722 RMS(Int)= 0.97939676 Iteration 25 RMS(Cart)= 0.00035429 RMS(Int)= 0.97940741 Iteration 26 RMS(Cart)= 0.00028760 RMS(Int)= 0.97941573 Iteration 27 RMS(Cart)= 0.00023389 RMS(Int)= 0.97942223 Iteration 28 RMS(Cart)= 0.00019057 RMS(Int)= 0.97942732 Iteration 29 RMS(Cart)= 0.00015557 RMS(Int)= 0.97943131 Iteration 30 RMS(Cart)= 0.00012724 RMS(Int)= 0.97943443 Iteration 31 RMS(Cart)= 0.00010426 RMS(Int)= 0.97943689 Iteration 32 RMS(Cart)= 0.00008560 RMS(Int)= 0.97943883 Iteration 33 RMS(Cart)= 0.00007040 RMS(Int)= 0.97944036 Iteration 34 RMS(Cart)= 0.00005801 RMS(Int)= 0.97944157 Iteration 35 RMS(Cart)= 0.00004789 RMS(Int)= 0.97944253 Iteration 36 RMS(Cart)= 0.00003960 RMS(Int)= 0.97944330 Iteration 37 RMS(Cart)= 0.00003280 RMS(Int)= 0.97944391 Iteration 38 RMS(Cart)= 0.00002720 RMS(Int)= 0.97944439 Iteration 39 RMS(Cart)= 0.00002260 RMS(Int)= 0.97944478 Iteration 40 RMS(Cart)= 0.00001880 RMS(Int)= 0.97944509 Iteration 41 RMS(Cart)= 0.00001566 RMS(Int)= 0.97944534 Iteration 42 RMS(Cart)= 0.00001307 RMS(Int)= 0.97944555 Iteration 43 RMS(Cart)= 0.00001091 RMS(Int)= 0.97944571 Iteration 44 RMS(Cart)= 0.00000912 RMS(Int)= 0.97944584 Iteration 45 RMS(Cart)= 0.00000763 RMS(Int)= 0.97944595 Iteration 46 RMS(Cart)= 0.00000639 RMS(Int)= 0.97944603 Iteration 47 RMS(Cart)= 0.00000536 RMS(Int)= 0.97944610 Iteration 48 RMS(Cart)= 0.00000450 RMS(Int)= 0.97944616 Iteration 49 RMS(Cart)= 0.00000378 RMS(Int)= 0.97944621 Iteration 50 RMS(Cart)= 0.00000317 RMS(Int)= 0.97944625 Iteration 51 RMS(Cart)= 0.00000267 RMS(Int)= 0.97944628 Iteration 52 RMS(Cart)= 0.00000224 RMS(Int)= 0.97944630 Iteration 53 RMS(Cart)= 0.00000189 RMS(Int)= 0.97944632 Iteration 54 RMS(Cart)= 0.00000159 RMS(Int)= 0.97944634 Iteration 55 RMS(Cart)= 0.00000134 RMS(Int)= 0.97944636 Iteration 56 RMS(Cart)= 0.00000113 RMS(Int)= 0.97944637 Iteration 57 RMS(Cart)= 0.00000095 RMS(Int)= 0.97944638 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.97944639 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.97944639 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.97944640 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.97944640 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.97944641 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.97944641 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.9256 5.3077 2.3932 2.3821 0.9954 2 2.0749 2.0643 -0.0105 -0.0105 1.0000 3 2.0782 2.0676 -0.0106 -0.0106 1.0000 4 2.8425 2.6751 -0.1613 -0.1674 1.0383 5 2.0749 2.0659 -0.0089 -0.0089 6 2.0782 2.0660 -0.0122 -0.0122 1.0000 7 2.8425 2.6911 -0.1613 -0.1514 0.9390 8 2.5200 2.6634 0.1613 0.1434 0.8893 9 2.0633 2.0633 0.0000 0.0000 10 2.0538 2.0643 0.0105 0.0105 1.0000 11 2.0570 2.0676 0.0106 0.0106 1.0000 12 7.0418 4.9946 -2.0581 -2.0472 0.9947 13 2.5200 2.6969 0.1613 0.1769 1.0972 14 2.0633 2.0633 0.0000 0.0000 15 2.0538 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 1.9254 1.8774 -0.0201 -0.0481 2.3935 18 1.9004 1.8494 -0.0189 -0.0510 2.6987 19 1.9199 1.4269 -0.4741 -0.4929 1.0397 20 1.8616 1.8661 0.0857 0.0046 0.0533 21 1.9278 2.1629 0.0996 0.2351 2.3595 22 1.9279 2.1598 0.0977 0.2319 2.3743 23 1.9707 1.9961 -0.0541 0.0253 -0.4687 24 1.9446 1.9799 -0.0296 0.0353 -1.1917 25 1.7453 1.4043 -0.3868 -0.3410 0.8816 26 1.8616 1.9136 0.0857 0.0520 0.6074 27 1.9730 2.0554 0.0751 0.0824 1.0972 28 1.9707 2.0672 0.0782 0.0965 1.2348 29 2.1867 2.1884 0.0000 0.0017 30 2.0198 2.0373 0.0284 0.0175 0.6154 31 2.0766 2.0566 -0.0284 -0.0200 0.7041 32 2.1270 2.1491 -0.0996 0.0221 -0.2214 33 2.1232 2.1480 -0.0977 0.0248 -0.2541 34 0.9977 1.5022 0.4611 0.5046 1.0943 35 2.0329 1.8518 -0.0857 -0.1812 2.1145 36 1.8343 1.8539 0.0456 0.0196 0.4298 37 1.8901 1.8719 0.0051 -0.0182 38 2.1867 2.1932 0.0000 0.0065 39 2.0198 2.0459 0.0284 0.0261 0.9183 40 2.0766 2.0441 -0.0284 -0.0326 1.1464 41 1.0366 1.4468 0.4416 0.4102 0.9288 42 1.7620 1.7462 0.0692 -0.0158 -0.2281 43 1.9281 1.8338 -0.0013 -0.0943 44 2.1270 2.1041 -0.0996 -0.0229 0.2302 45 2.1232 2.1003 -0.0977 -0.0229 0.2346 46 2.0329 2.0240 -0.0857 -0.0090 0.1045 47 -0.0296 -0.1013 -1.0844 -0.0717 0.0661 48 2.0650 2.1112 -1.0325 0.0462 -0.0448 49 -2.1310 -2.1305 2.0844 0.0005 0.0002 50 -2.0669 -2.0925 1.0335 -0.0256 -0.0248 51 0.0276 0.1200 1.0854 0.0924 0.0851 52 2.1149 2.1615 -2.0809 0.0467 -0.0224 53 2.1014 2.0466 -0.0272 -0.0548 2.0118 54 -2.0872 -2.0241 0.0247 0.0632 2.5546 55 0.0000 0.0174 0.0000 0.0174 56 -2.0687 -1.7765 0.2610 0.2922 1.1193 57 1.0590 1.3184 0.2608 0.2594 0.9946 58 0.0609 0.0677 -1.5974 0.0068 -0.0043 59 -3.0946 -3.1205 1.5439 -0.0259 -0.0168 60 2.1161 2.6961 -1.0518 0.5800 -0.5514 61 -1.0394 -0.4921 2.0895 0.5472 0.2619 62 2.0687 1.8322 -0.2610 -0.2365 0.9060 63 -1.0590 -1.3148 -0.2608 -0.2558 0.9809 64 -0.0311 -0.1331 0.0093 -0.1020 65 3.1244 3.0031 -3.1321 -0.1213 0.0387 66 -2.1464 -2.5036 2.6402 -0.3572 -0.1353 67 1.0091 0.6325 -0.5012 -0.3766 0.7513 68 3.1340 -2.6151 -1.5974 -5.7490 3.5989 69 -0.0125 -0.0824 -1.0518 -0.0700 0.0665 70 1.5994 1.8036 0.2346 0.2042 0.8702 71 0.0067 0.5736 1.5439 0.5669 0.3672 72 -3.1397 3.1063 2.0895 6.2460 2.9892 73 -1.5279 -1.2909 0.2344 0.2370 1.0108 74 -0.0378 -0.0016 0.0189 0.0362 1.9143 75 2.0686 2.0907 0.0231 0.0221 0.9556 76 -2.0530 -2.0886 -0.0390 -0.0356 0.9130 77 -2.1056 -2.1555 2.1183 -0.0500 -0.0236 78 0.0008 -0.0632 -1.0191 -0.0640 0.0628 79 2.1624 2.0407 -1.0812 -0.1217 0.1126 80 1.9935 2.1533 -2.0542 0.1598 -0.0778 81 -2.1833 -2.0376 1.0916 0.1457 0.1335 82 -0.0217 0.0663 1.0295 0.0880 0.0855 83 -1.6713 -1.8640 -0.1987 -0.1927 0.9697 84 -3.1340 2.7175 2.6251 5.8515 2.2291 85 0.0125 -0.0605 0.0242 -0.0730 -3.0130 86 1.4560 1.2831 -0.1985 -0.1730 0.8712 87 -0.0067 -0.4187 -0.5163 -0.4120 0.7979 88 3.1397 3.0865 -3.1172 -0.0532 0.0171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.8087 1.5481 4.081 estimate D2E/DX2 ! ! R2 R(1,3) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R4 R(1,7) 1.4156 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,5) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R6 R(2,6) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R7 R(2,12) 1.4241 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.4094 1.3335 1.5042 estimate D2E/DX2 ! ! R9 R(7,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R10 R(8,10) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R11 R(8,11) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R12 R(8,13) 2.643 3.7264 1.5481 estimate D2E/DX2 ! ! R13 R(12,13) 1.4271 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(12,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(13,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(13,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5662 110.3198 108.0189 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.9644 108.8853 106.7206 estimate D2E/DX2 ! ! A3 A(2,1,7) 81.7572 110.0 55.6736 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.9219 106.6601 116.4777 estimate D2E/DX2 ! ! A5 A(3,1,7) 123.9223 110.4543 121.8701 estimate D2E/DX2 ! ! A6 A(4,1,7) 123.7467 110.4583 121.6516 estimate D2E/DX2 ! ! A7 A(1,2,5) 114.3667 112.9151 106.7206 estimate D2E/DX2 ! ! A8 A(1,2,6) 113.4393 111.4155 108.0189 estimate D2E/DX2 ! ! A9 A(1,2,12) 80.4616 100.0 55.6736 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.6417 106.6601 116.4777 estimate D2E/DX2 ! ! A11 A(5,2,12) 117.766 113.0432 121.6516 estimate D2E/DX2 ! ! A12 A(6,2,12) 118.4423 112.9111 121.8701 estimate D2E/DX2 ! ! A13 A(1,7,8) 125.3844 125.2867 125.2867 estimate D2E/DX2 ! ! A14 A(1,7,9) 116.7284 115.7271 118.9816 estimate D2E/DX2 ! ! A15 A(8,7,9) 117.8358 118.9816 115.7271 estimate D2E/DX2 ! ! A16 A(7,8,10) 123.1336 121.8701 110.4543 estimate D2E/DX2 ! ! A17 A(7,8,11) 123.0737 121.6516 110.4583 estimate D2E/DX2 ! ! A18 A(7,8,13) 86.0709 57.1613 110.0 estimate D2E/DX2 ! ! A19 A(10,8,11) 106.0979 116.4777 106.6601 estimate D2E/DX2 ! ! A20 A(10,8,13) 106.2202 105.0979 110.3198 estimate D2E/DX2 ! ! A21 A(11,8,13) 107.2539 108.297 108.8853 estimate D2E/DX2 ! ! A22 A(2,12,13) 125.6618 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(2,12,14) 117.2214 115.7271 118.9816 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.1161 118.9816 115.7271 estimate D2E/DX2 ! ! A25 A(8,13,12) 82.8934 59.3911 110.0 estimate D2E/DX2 ! ! A26 A(8,13,15) 100.0485 100.953 108.8853 estimate D2E/DX2 ! ! A27 A(8,13,16) 105.0679 110.4721 110.3198 estimate D2E/DX2 ! ! A28 A(12,13,15) 120.5566 121.8701 110.4583 estimate D2E/DX2 ! ! A29 A(12,13,16) 120.3384 121.6516 110.4543 estimate D2E/DX2 ! ! A30 A(15,13,16) 115.9645 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -5.8048 -1.6951 -125.9629 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 120.962 118.314 0.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -122.0671 -122.0965 116.7568 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -119.8912 -118.4252 0.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 6.8757 1.5838 125.9629 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 123.8465 121.1733 -117.2803 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 117.2618 120.4014 117.2803 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -115.9713 -119.5895 -116.7568 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.9995 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -101.7887 -118.5281 -88.617 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 75.539 60.6753 90.5626 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 3.8805 3.4886 -179.564 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -178.7918 -177.308 -0.3844 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 154.4754 121.2457 0.7141 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -28.1969 -59.5509 179.8937 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 104.9778 118.5281 88.617 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -75.3334 -60.6753 -90.5626 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -7.6245 -1.7806 -0.7141 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 172.0643 179.016 -179.8937 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -143.4478 -122.9797 179.564 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 36.241 57.8169 0.3844 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -149.8316 179.564 -3.4886 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -4.724 -0.7141 -121.2457 estimate D2E/DX2 ! ! D24 D(1,7,8,13) 103.3391 91.6402 118.5281 estimate D2E/DX2 ! ! D25 D(9,7,8,10) 32.8675 0.3844 177.308 estimate D2E/DX2 ! ! D26 D(9,7,8,11) 177.9751 -179.8937 59.5509 estimate D2E/DX2 ! ! D27 D(9,7,8,13) -73.9619 -87.5394 -60.6753 estimate D2E/DX2 ! ! D28 D(7,8,13,12) -0.0928 -2.1653 0.0 estimate D2E/DX2 ! ! D29 D(7,8,13,15) 119.7892 118.5228 121.1733 estimate D2E/DX2 ! ! D30 D(7,8,13,16) -119.6686 -117.6295 -122.0965 estimate D2E/DX2 ! ! D31 D(10,8,13,12) -123.5018 -120.6395 122.0965 estimate D2E/DX2 ! ! D32 D(10,8,13,15) -3.6198 0.0486 -116.7301 estimate D2E/DX2 ! ! D33 D(10,8,13,16) 116.9224 123.8963 0.0 estimate D2E/DX2 ! ! D34 D(11,8,13,12) 123.3736 114.2198 -121.1733 estimate D2E/DX2 ! ! D35 D(11,8,13,15) -116.7445 -125.0921 0.0 estimate D2E/DX2 ! ! D36 D(11,8,13,16) 3.7977 -1.2444 116.7301 estimate D2E/DX2 ! ! D37 D(2,12,13,8) -106.7969 -95.7561 -118.5281 estimate D2E/DX2 ! ! D38 D(2,12,13,15) 155.6997 -179.564 121.2457 estimate D2E/DX2 ! ! D39 D(2,12,13,16) -3.4657 0.7141 3.4886 estimate D2E/DX2 ! ! D40 D(14,12,13,8) 73.514 83.4235 60.6753 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -23.9894 -0.3844 -59.5509 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 176.8452 179.8937 -177.308 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.367267 1.332196 0.062693 2 6 0 -1.206532 -1.471887 0.053567 3 1 0 -1.609342 1.645246 1.080903 4 1 0 -2.228883 1.586261 -0.561931 5 1 0 -1.294844 -1.931950 1.041348 6 1 0 -1.909754 -1.945551 -0.636643 7 6 0 -0.047022 1.206203 -0.432248 8 6 0 1.128686 1.386653 0.323771 9 1 0 0.059377 0.903769 -1.475985 10 1 0 2.064602 1.751400 -0.105617 11 1 0 1.123152 1.719285 1.366082 12 6 0 0.100213 -1.159080 -0.418153 13 6 0 1.303723 -1.250486 0.343391 14 1 0 0.190684 -0.824788 -1.453642 15 1 0 2.268085 -1.381367 -0.154751 16 1 0 1.268873 -1.529776 1.399776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808702 0.000000 3 H 1.092406 3.306690 0.000000 4 H 1.094114 3.282730 1.756763 0.000000 5 H 3.408469 1.093237 3.591212 3.977530 0.000000 6 H 3.395143 1.093284 3.991747 3.546988 1.787163 7 C 1.415588 2.958487 2.218835 2.218508 3.684637 8 C 2.510162 3.701014 2.852528 3.478158 4.171516 9 H 2.141587 3.096094 3.141988 2.556839 4.026435 10 H 3.461471 4.595132 3.862248 4.320822 5.115513 11 H 2.837401 4.163376 2.748332 3.869246 4.391318 12 C 2.931070 1.424061 3.610263 3.603091 2.161864 13 C 3.726020 2.536611 4.173145 4.620178 2.775624 14 H 3.062526 2.154676 3.970527 3.530242 3.107664 15 H 4.541640 3.482033 5.071654 5.403271 3.798455 16 H 4.114354 2.818378 4.297274 5.078610 2.619706 6 7 8 9 10 6 H 0.000000 7 C 3.666756 0.000000 8 C 4.610651 1.409404 0.000000 9 H 3.563790 1.091867 2.148423 0.000000 10 H 5.453892 2.205195 1.092406 2.572414 0.000000 11 H 5.161439 2.206026 1.094114 3.142297 1.747357 12 C 2.169388 2.369903 2.844111 2.318625 3.525251 13 C 3.430746 2.908857 2.643015 3.082099 3.129195 14 H 2.517029 2.285755 2.988230 1.733681 3.459116 15 H 4.243214 3.483137 3.031361 3.441787 3.139753 16 H 3.797833 3.545909 3.111751 3.956642 3.696688 11 12 13 14 15 11 H 0.000000 12 C 3.537638 0.000000 13 C 3.146116 1.427144 0.000000 14 H 3.910582 1.091867 2.156247 0.000000 15 H 3.638386 2.195099 1.093284 2.512468 0.000000 16 H 3.252501 2.192725 1.093237 3.130733 1.853916 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 1.401753 -1.260663 -0.208873 2 6 0 -1.406901 -1.262318 -0.192692 3 1 0 1.725539 -1.367093 -1.246749 4 1 0 1.706238 -2.171816 0.314745 5 1 0 -1.863673 -1.263825 -1.185931 6 1 0 -1.837840 -2.065361 0.411198 7 6 0 1.201761 -0.014636 0.432460 8 6 0 1.312793 1.247801 -0.184260 9 1 0 0.896394 -0.045075 1.480314 10 1 0 1.624538 2.148088 0.350202 11 1 0 1.642547 1.379846 -1.219109 12 6 0 -1.168099 -0.001996 0.425782 13 6 0 -1.330081 1.273128 -0.194347 14 1 0 -0.836894 -0.010954 1.466165 15 1 0 -1.514603 2.165523 0.409684 16 1 0 -1.609606 1.342771 -1.248947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2388315 3.0657921 2.0248073 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0520685766 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.467138933 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0115 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19500 -10.19432 -10.19367 -10.19186 -10.18866 Alpha occ. eigenvalues -- -10.18351 -0.78934 -0.75381 -0.66767 -0.64957 Alpha occ. eigenvalues -- -0.57444 -0.53454 -0.46851 -0.44542 -0.42838 Alpha occ. eigenvalues -- -0.41216 -0.37537 -0.36887 -0.36351 -0.33135 Alpha occ. eigenvalues -- -0.32925 -0.21758 -0.18854 Alpha virt. eigenvalues -- -0.05809 -0.00945 0.08896 0.09719 0.12438 Alpha virt. eigenvalues -- 0.14482 0.15230 0.16270 0.16922 0.17234 Alpha virt. eigenvalues -- 0.18674 0.20305 0.25233 0.29190 0.34324 Alpha virt. eigenvalues -- 0.35253 0.39647 0.46946 0.47277 0.54205 Alpha virt. eigenvalues -- 0.56380 0.56835 0.57056 0.57879 0.59472 Alpha virt. eigenvalues -- 0.61584 0.64062 0.66521 0.71885 0.74853 Alpha virt. eigenvalues -- 0.77701 0.77924 0.79981 0.82855 0.85386 Alpha virt. eigenvalues -- 0.87115 0.87300 0.88801 0.91357 0.92621 Alpha virt. eigenvalues -- 0.93220 0.95725 0.96324 0.97101 1.05042 Alpha virt. eigenvalues -- 1.10646 1.16244 1.20358 1.22069 1.31422 Alpha virt. eigenvalues -- 1.39790 1.45371 1.50212 1.55967 1.72863 Alpha virt. eigenvalues -- 1.75276 1.76222 1.79083 1.85154 1.88140 Alpha virt. eigenvalues -- 1.90859 1.92186 1.94786 1.97453 2.02826 Alpha virt. eigenvalues -- 2.04376 2.06314 2.17257 2.21449 2.25378 Alpha virt. eigenvalues -- 2.30399 2.36754 2.36948 2.41644 2.48356 Alpha virt. eigenvalues -- 2.49744 2.54652 2.74558 2.77917 2.83467 Alpha virt. eigenvalues -- 2.87711 4.09419 4.16179 4.24895 4.33342 Alpha virt. eigenvalues -- 4.42830 4.62289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090463 0.043218 0.368562 0.362658 -0.000151 -0.000177 2 C 0.043218 5.109666 -0.000340 0.000564 0.368686 0.364353 3 H 0.368562 -0.000340 0.572614 -0.052726 -0.000187 0.000056 4 H 0.362658 0.000564 -0.052726 0.567971 0.000053 -0.000151 5 H -0.000151 0.368686 -0.000187 0.000053 0.580266 -0.048699 6 H -0.000177 0.364353 0.000056 -0.000151 -0.048699 0.569058 7 C 0.578368 -0.015356 -0.031733 -0.022321 0.000232 -0.000069 8 C -0.046435 -0.002784 -0.007497 0.003918 0.000180 0.000019 9 H -0.052733 0.000356 0.004926 -0.005293 -0.000064 0.000090 10 H 0.003627 0.000000 0.000003 -0.000177 0.000001 0.000000 11 H -0.007245 0.000174 0.004056 0.000015 -0.000018 0.000001 12 C -0.013545 0.568165 0.000020 -0.000110 -0.037433 -0.025965 13 C -0.003815 -0.045834 0.000203 -0.000017 -0.008568 0.003894 14 H 0.000150 -0.053282 -0.000059 0.000096 0.005484 -0.005551 15 H -0.000012 0.003833 0.000001 0.000000 0.000008 -0.000207 16 H 0.000200 -0.007773 -0.000021 0.000001 0.005316 -0.000010 7 8 9 10 11 12 1 C 0.578368 -0.046435 -0.052733 0.003627 -0.007245 -0.013545 2 C -0.015356 -0.002784 0.000356 0.000000 0.000174 0.568165 3 H -0.031733 -0.007497 0.004926 0.000003 0.004056 0.000020 4 H -0.022321 0.003918 -0.005293 -0.000177 0.000015 -0.000110 5 H 0.000232 0.000180 -0.000064 0.000001 -0.000018 -0.037433 6 H -0.000069 0.000019 0.000090 0.000000 0.000001 -0.025965 7 C 4.774305 0.555720 0.378953 -0.023923 -0.031736 -0.072898 8 C 0.555720 5.114672 -0.055740 0.362868 0.368242 -0.018208 9 H 0.378953 -0.055740 0.611373 -0.005160 0.004964 -0.012289 10 H -0.023923 0.362868 -0.005160 0.568206 -0.052723 -0.000175 11 H -0.031736 0.368242 0.004964 -0.052723 0.570326 0.000039 12 C -0.072898 -0.018208 -0.012289 -0.000175 0.000039 4.796637 13 C -0.020169 0.058188 0.000204 -0.000606 -0.000814 0.555606 14 H -0.010807 -0.001356 -0.006339 0.000126 -0.000055 0.374444 15 H -0.000218 0.000843 0.000172 -0.000292 0.000100 -0.026138 16 H 0.000071 -0.001318 -0.000070 0.000116 -0.000315 -0.033318 13 14 15 16 1 C -0.003815 0.000150 -0.000012 0.000200 2 C -0.045834 -0.053282 0.003833 -0.007773 3 H 0.000203 -0.000059 0.000001 -0.000021 4 H -0.000017 0.000096 0.000000 0.000001 5 H -0.008568 0.005484 0.000008 0.005316 6 H 0.003894 -0.005551 -0.000207 -0.000010 7 C -0.020169 -0.010807 -0.000218 0.000071 8 C 0.058188 -0.001356 0.000843 -0.001318 9 H 0.000204 -0.006339 0.000172 -0.000070 10 H -0.000606 0.000126 -0.000292 0.000116 11 H -0.000814 -0.000055 0.000100 -0.000315 12 C 0.555606 0.374444 -0.026138 -0.033318 13 C 5.107262 -0.054059 0.364523 0.368339 14 H -0.054059 0.618277 -0.005151 0.005039 15 H 0.364523 -0.005151 0.553321 -0.040745 16 H 0.368339 0.005039 -0.040745 0.557462 Mulliken charges: 1 1 C -0.323133 2 C -0.333644 3 H 0.142121 4 H 0.145518 5 H 0.134894 6 H 0.143359 7 C -0.058418 8 C -0.331310 9 H 0.136650 10 H 0.148110 11 H 0.144989 12 C -0.054831 13 C -0.324337 14 H 0.133042 15 H 0.149963 16 H 0.147027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035493 2 C -0.055390 7 C 0.078231 8 C -0.038212 12 C 0.078211 13 C -0.027347 Electronic spatial extent (au): = 667.7909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0389 Y= 0.3619 Z= 0.3599 Tot= 0.5119 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6057 YY= -36.6926 ZZ= -36.1170 XY= 0.0028 XZ= -0.1451 YZ= -0.1927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1339 YY= 0.7791 ZZ= 1.3548 XY= 0.0028 XZ= -0.1451 YZ= -0.1927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4712 YYY= 2.3172 ZZZ= -0.0492 XYY= 1.2625 XXY= -1.2124 XXZ= -4.0088 XZZ= -0.1552 YZZ= 0.4833 YYZ= 2.0110 XYZ= 0.2807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.6326 YYYY= -341.0998 ZZZZ= -96.7533 XXXY= 3.9828 XXXZ= -0.2801 YYYX= -1.5437 YYYZ= -0.0762 ZZZX= 0.0234 ZZZY= -0.8679 XXYY= -118.1901 XXZZ= -90.2390 YYZZ= -73.5167 XXYZ= -0.1336 YYXZ= -1.9666 ZZXY= -0.4830 N-N= 2.170520685766D+02 E-N=-9.757525839446D+02 KE= 2.317983383302D+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 0.018547973 0.007259915 -0.006352507 2 6 0.039584221 -0.012067790 -0.009562234 3 1 0.012754379 -0.005580918 0.002662959 4 1 0.007186396 -0.015338663 -0.009113891 5 1 0.001512632 0.009731548 0.002841702 6 1 -0.003829399 0.018754215 -0.003997352 7 6 -0.021309672 0.049979591 0.022514441 8 6 -0.005894712 0.004654757 0.000147186 9 1 -0.000217689 0.017983085 0.002214291 10 1 -0.001928938 -0.015545599 -0.011475274 11 1 -0.012440692 -0.007529904 -0.000500696 12 6 -0.001281158 -0.055623823 0.026641436 13 6 -0.028108288 0.010946913 -0.014865718 14 1 0.001630074 -0.017083958 0.002420218 15 1 -0.004800629 0.008246623 0.001078641 16 1 -0.001404496 0.001214009 -0.004653203 ------------------------------------------------------------------- Cartesian Forces: Max 0.055623823 RMS 0.016511314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046246672 RMS 0.012229254 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 --- 0.00642 0.01750 0.01773 0.01926 0.02633 Eigenvalues --- 0.03151 0.03321 0.04091 0.04536 0.04737 Eigenvalues --- 0.05216 0.05290 0.05710 0.05864 0.07123 Eigenvalues --- 0.07323 0.07565 0.07771 0.08098 0.08370 Eigenvalues --- 0.08492 0.10234 0.10295 0.12273 0.15982 Eigenvalues --- 0.15999 0.17360 0.21944 0.34341 0.34341 Eigenvalues --- 0.34435 0.34436 0.34441 0.34441 0.34536 Eigenvalues --- 0.34536 0.34598 0.34598 0.38574 0.40318 Eigenvalues --- 0.42392 0.431631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 D35 D33 D1 D32 1 0.22916 0.22715 0.22578 0.22379 0.22377 D4 D2 D30 D5 D29 1 0.21919 0.21583 0.21163 0.21124 0.20961 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.61767 0.61767 0.00116 0.04536 2 R2 -0.00272 -0.00272 0.00585 0.01750 3 R3 -0.00275 -0.00275 -0.00083 0.01773 4 R4 -0.05831 -0.05831 -0.00613 0.01926 5 R5 -0.00232 -0.00232 0.01184 0.02633 6 R6 -0.00315 -0.00315 0.01440 0.03151 7 R7 -0.02443 -0.02443 0.01436 0.03321 8 R8 0.02593 0.02593 -0.00100 0.04091 9 R9 0.00000 0.00000 -0.00019 0.00642 10 R10 0.00272 0.00272 -0.00444 0.04737 11 R11 0.00275 0.00275 -0.00406 0.05216 12 R12 -0.53099 -0.53099 0.00099 0.05290 13 R13 0.05712 0.05712 0.00379 0.05710 14 R14 0.00000 0.00000 -0.00121 0.05864 15 R15 0.00315 0.00315 0.00928 0.07123 16 R16 0.00232 0.00232 0.00480 0.07323 17 A1 0.04998 0.04998 0.00495 0.07565 18 A2 0.05711 0.05711 -0.00600 0.07771 19 A3 -0.09377 -0.09377 0.00366 0.08098 20 A4 -0.12452 -0.12452 0.00160 0.08370 21 A5 0.06800 0.06800 0.00051 0.08492 22 A6 0.06589 0.06589 -0.01166 0.10234 23 A7 0.00384 0.00384 -0.02043 0.10295 24 A8 0.00740 0.00740 -0.00342 0.12273 25 A9 -0.10427 -0.10427 0.00026 0.15982 26 A10 0.01337 0.01337 0.00030 0.15999 27 A11 0.02407 0.02407 -0.00107 0.17360 28 A12 0.02773 0.02773 0.01403 0.21944 29 A13 0.00961 0.00961 0.00046 0.34341 30 A14 0.00016 0.00016 -0.00238 0.34341 31 A15 -0.01053 -0.01053 0.00099 0.34435 32 A16 0.01463 0.01463 -0.00313 0.34436 33 A17 0.02513 0.02513 -0.00103 0.34441 34 A18 0.13947 0.13947 -0.00227 0.34441 35 A19 -0.14358 -0.14358 0.00013 0.34536 36 A20 0.04780 0.04780 -0.00151 0.34536 37 A21 0.01149 0.01149 -0.00356 0.34598 38 A22 0.00984 0.00984 -0.00369 0.34598 39 A23 0.00262 0.00262 -0.01052 0.38574 40 A24 -0.01246 -0.01246 0.00370 0.40318 41 A25 0.10252 0.10252 -0.03018 0.42392 42 A26 0.00939 0.00939 -0.02396 0.43163 43 A27 -0.02023 -0.02023 0.000001000.00000 44 A28 -0.01036 -0.01036 0.000001000.00000 45 A29 -0.01246 -0.01246 0.000001000.00000 46 A30 -0.00967 -0.00967 0.000001000.00000 47 D1 -0.05910 -0.05910 0.000001000.00000 48 D2 -0.03033 -0.03033 0.000001000.00000 49 D3 -0.04166 -0.04166 0.000001000.00000 50 D4 0.03343 0.03343 0.000001000.00000 51 D5 0.06220 0.06220 0.000001000.00000 52 D6 0.05086 0.05086 0.000001000.00000 53 D7 -0.01265 -0.01265 0.000001000.00000 54 D8 0.01612 0.01612 0.000001000.00000 55 D9 0.00478 0.00478 0.000001000.00000 56 D10 0.08507 0.08507 0.000001000.00000 57 D11 0.06513 0.06513 0.000001000.00000 58 D12 0.08624 0.08624 0.000001000.00000 59 D13 0.06630 0.06630 0.000001000.00000 60 D14 0.07662 0.07662 0.000001000.00000 61 D15 0.05668 0.05668 0.000001000.00000 62 D16 -0.06341 -0.06341 0.000001000.00000 63 D17 -0.06408 -0.06408 0.000001000.00000 64 D18 -0.01648 -0.01648 0.000001000.00000 65 D19 -0.01714 -0.01714 0.000001000.00000 66 D20 -0.10787 -0.10787 0.000001000.00000 67 D21 -0.10853 -0.10853 0.000001000.00000 68 D22 0.17881 0.17881 0.000001000.00000 69 D23 -0.08238 -0.08238 0.000001000.00000 70 D24 0.02736 0.02736 0.000001000.00000 71 D25 0.19868 0.19868 0.000001000.00000 72 D26 -0.06251 -0.06251 0.000001000.00000 73 D27 0.04724 0.04724 0.000001000.00000 74 D28 0.00148 0.00148 0.000001000.00000 75 D29 0.00417 0.00417 0.000001000.00000 76 D30 -0.00991 -0.00991 0.000001000.00000 77 D31 -0.06136 -0.06136 0.000001000.00000 78 D32 -0.05868 -0.05868 0.000001000.00000 79 D33 -0.07275 -0.07275 0.000001000.00000 80 D34 0.07498 0.07498 0.000001000.00000 81 D35 0.07767 0.07767 0.000001000.00000 82 D36 0.06359 0.06359 0.000001000.00000 83 D37 -0.04342 -0.04342 0.000001000.00000 84 D38 -0.11420 -0.11420 0.000001000.00000 85 D39 -0.00836 -0.00836 0.000001000.00000 86 D40 -0.04281 -0.04281 0.000001000.00000 87 D41 -0.11358 -0.11358 0.000001000.00000 88 D42 -0.00774 -0.00774 0.000001000.00000 RFO step: Lambda0=4.539160956D-02 Lambda=-2.35681297D-02. 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)= 0.03919428 RMS(Int)= 0.00102493 Iteration 2 RMS(Cart)= 0.00139995 RMS(Int)= 0.00023383 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00023383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30768 0.02017 0.00000 -0.20819 -0.20827 5.09940 R2 2.06435 -0.00193 0.00000 0.00090 0.00090 2.06525 R3 2.06758 -0.00402 0.00000 0.00089 0.00089 2.06846 R4 2.67507 -0.04625 0.00000 0.01937 0.01939 2.69446 R5 2.06592 -0.00164 0.00000 0.00077 0.00077 2.06669 R6 2.06601 -0.00314 0.00000 0.00103 0.00103 2.06704 R7 2.69109 -0.04290 0.00000 0.00787 0.00786 2.69895 R8 2.66339 -0.02771 0.00000 -0.00905 -0.00892 2.65447 R9 2.06333 -0.00712 0.00000 -0.00008 -0.00008 2.06325 R10 2.06435 -0.00233 0.00000 -0.00095 -0.00095 2.06340 R11 2.06758 -0.00271 0.00000 -0.00096 -0.00096 2.06661 R12 4.99457 0.01583 0.00000 0.18185 0.18194 5.17652 R13 2.69691 -0.04105 0.00000 -0.01982 -0.01998 2.67693 R14 2.06333 -0.00739 0.00000 -0.00009 -0.00009 2.06324 R15 2.06601 -0.00571 0.00000 -0.00114 -0.00114 2.06487 R16 2.06592 -0.00477 0.00000 -0.00084 -0.00084 2.06508 A1 1.87738 -0.01596 0.00000 -0.01746 -0.01707 1.86032 A2 1.84943 -0.00106 0.00000 -0.01956 -0.01945 1.82998 A3 1.42693 0.01028 0.00000 0.03237 0.03251 1.45945 A4 1.86614 0.01168 0.00000 0.04270 0.04257 1.90871 A5 2.16285 -0.00547 0.00000 -0.02334 -0.02334 2.13952 A6 2.15979 -0.00458 0.00000 -0.02254 -0.02238 2.13741 A7 1.99608 -0.01654 0.00000 -0.00188 -0.00182 1.99425 A8 1.97989 -0.00359 0.00000 -0.00280 -0.00265 1.97724 A9 1.40432 0.01056 0.00000 0.03594 0.03577 1.44009 A10 1.91361 0.00985 0.00000 -0.00430 -0.00449 1.90912 A11 2.05540 -0.00307 0.00000 -0.00820 -0.00829 2.04712 A12 2.06721 -0.00066 0.00000 -0.00937 -0.00957 2.05764 A13 2.18837 0.01147 0.00000 -0.00317 -0.00316 2.18521 A14 2.03730 -0.00554 0.00000 -0.00010 -0.00012 2.03718 A15 2.05662 -0.00627 0.00000 0.00352 0.00351 2.06013 A16 2.14909 -0.00439 0.00000 -0.00512 -0.00644 2.14264 A17 2.14804 -0.00555 0.00000 -0.00878 -0.00958 2.13846 A18 1.50222 0.01106 0.00000 -0.04686 -0.04707 1.45515 A19 1.85176 0.01184 0.00000 0.04920 0.04916 1.90092 A20 1.85389 -0.00213 0.00000 -0.01645 -0.01687 1.83702 A21 1.87193 -0.01537 0.00000 -0.00439 -0.00504 1.86689 A22 2.19321 0.01300 0.00000 -0.00321 -0.00326 2.18995 A23 2.04590 -0.00608 0.00000 -0.00094 -0.00092 2.04498 A24 2.04406 -0.00688 0.00000 0.00416 0.00419 2.04825 A25 1.44676 0.01383 0.00000 -0.03422 -0.03420 1.41257 A26 1.74618 0.00005 0.00000 -0.00327 -0.00324 1.74294 A27 1.83378 -0.01377 0.00000 0.00650 0.00652 1.84030 A28 2.10411 -0.00090 0.00000 0.00349 0.00322 2.10733 A29 2.10030 -0.00270 0.00000 0.00416 0.00396 2.10426 A30 2.02396 0.00338 0.00000 0.00333 0.00323 2.02720 D1 -0.10131 0.00473 0.00000 0.02036 0.02042 -0.08089 D2 2.11119 0.00084 0.00000 0.01016 0.01021 2.12140 D3 -2.13047 0.00425 0.00000 0.01426 0.01425 -2.11622 D4 -2.09250 -0.00087 0.00000 -0.01123 -0.01128 -2.10378 D5 0.12000 -0.00476 0.00000 -0.02143 -0.02149 0.09851 D6 2.16153 -0.00135 0.00000 -0.01732 -0.01746 2.14407 D7 2.04661 0.00137 0.00000 0.00446 0.00442 2.05103 D8 -2.02408 -0.00251 0.00000 -0.00574 -0.00579 -2.02987 D9 0.01745 0.00089 0.00000 -0.00163 -0.00175 0.01569 D10 -1.77655 0.02057 0.00000 -0.02786 -0.02809 -1.80464 D11 1.31840 0.01150 0.00000 -0.02147 -0.02166 1.29674 D12 0.06773 0.00788 0.00000 -0.02852 -0.02873 0.03900 D13 -3.12050 -0.00119 0.00000 -0.02213 -0.02230 3.14038 D14 2.69610 0.01520 0.00000 -0.02512 -0.02508 2.67103 D15 -0.49213 0.00613 0.00000 -0.01874 -0.01865 -0.51078 D16 1.83221 -0.01905 0.00000 0.02044 0.02039 1.85260 D17 -1.31482 -0.01004 0.00000 0.02113 0.02111 -1.29371 D18 -0.13307 -0.00551 0.00000 0.00488 0.00496 -0.12812 D19 3.00309 0.00349 0.00000 0.00558 0.00567 3.00876 D20 -2.50364 -0.01770 0.00000 0.03548 0.03535 -2.46829 D21 0.63253 -0.00869 0.00000 0.03618 0.03607 0.66859 D22 -2.61505 -0.01510 0.00000 -0.06169 -0.06151 -2.67657 D23 -0.08245 -0.00738 0.00000 0.02724 0.02702 -0.05543 D24 1.80361 -0.01929 0.00000 -0.01032 -0.01037 1.79324 D25 0.57365 -0.00596 0.00000 -0.06805 -0.06793 0.50572 D26 3.10625 0.00176 0.00000 0.02088 0.02060 3.12685 D27 -1.29088 -0.01016 0.00000 -0.01668 -0.01678 -1.30766 D28 -0.00162 0.00043 0.00000 -0.00048 -0.00053 -0.00215 D29 2.09072 0.00135 0.00000 -0.00134 -0.00118 2.08953 D30 -2.08861 0.00006 0.00000 0.00333 0.00339 -2.08522 D31 -2.15551 0.00191 0.00000 0.02089 0.02038 -2.13513 D32 -0.06318 0.00283 0.00000 0.02003 0.01972 -0.04346 D33 2.04068 0.00154 0.00000 0.02470 0.02430 2.06498 D34 2.15328 -0.00369 0.00000 -0.02559 -0.02547 2.12781 D35 -2.03758 -0.00278 0.00000 -0.02645 -0.02613 -2.06370 D36 0.06628 -0.00407 0.00000 -0.02179 -0.02155 0.04473 D37 -1.86396 0.01889 0.00000 0.01583 0.01581 -1.84815 D38 2.71747 0.01078 0.00000 0.03962 0.03965 2.75712 D39 -0.06049 0.01082 0.00000 0.00383 0.00382 -0.05667 D40 1.28306 0.00989 0.00000 0.01514 0.01511 1.29817 D41 -0.41869 0.00178 0.00000 0.03893 0.03894 -0.37975 D42 3.08653 0.00182 0.00000 0.00314 0.00311 3.08964 Item Value Threshold Converged? Maximum Force 0.046247 0.000450 NO RMS Force 0.012229 0.000300 NO Maximum Displacement 0.136206 0.001800 NO RMS Displacement 0.040056 0.001200 NO Predicted change in Energy= 2.611899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368410 1.280798 0.068995 2 6 0 -1.211323 -1.413097 0.059659 3 1 0 -1.595907 1.576516 1.096220 4 1 0 -2.223246 1.514184 -0.573577 5 1 0 -1.304982 -1.872145 1.047868 6 1 0 -1.918563 -1.885129 -0.628427 7 6 0 -0.035035 1.201572 -0.429875 8 6 0 1.126653 1.441340 0.322544 9 1 0 0.082159 0.894624 -1.471088 10 1 0 2.060651 1.785793 -0.126066 11 1 0 1.094572 1.764591 1.366790 12 6 0 0.108722 -1.148002 -0.416813 13 6 0 1.299311 -1.292470 0.337045 14 1 0 0.207168 -0.809687 -1.450218 15 1 0 2.263373 -1.421766 -0.160770 16 1 0 1.258604 -1.580994 1.390273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698488 0.000000 3 H 1.092884 3.187499 0.000000 4 H 1.094583 3.161321 1.784842 0.000000 5 H 3.302009 1.093643 3.461248 3.865167 0.000000 6 H 3.288186 1.093831 3.880915 3.413381 1.785110 7 C 1.425846 2.908571 2.214920 2.215094 3.639261 8 C 2.513047 3.699061 2.833581 3.468453 4.173503 9 H 2.150613 3.056445 3.141967 2.550348 3.990527 10 H 3.471531 4.579651 3.861114 4.315763 5.107457 11 H 2.825705 4.138048 2.710583 3.851706 4.368686 12 C 2.883921 1.428223 3.552187 3.542582 2.160609 13 C 3.716221 2.528790 4.146048 4.595100 2.761093 14 H 3.026645 2.157764 3.928026 3.475023 3.107385 15 H 4.532825 3.481692 5.046164 5.377729 3.794312 16 H 4.103271 2.810563 4.266682 5.055701 2.602688 6 7 8 9 10 6 H 0.000000 7 C 3.621440 0.000000 8 C 4.609022 1.404686 0.000000 9 H 3.527037 1.091823 2.146389 0.000000 10 H 5.437112 2.196706 1.091903 2.552979 0.000000 11 H 5.136179 2.195679 1.093604 3.136140 1.778307 12 C 2.167493 2.354004 2.878806 2.298809 3.535776 13 C 3.411466 2.930680 2.739295 3.087747 3.204654 14 H 2.520049 2.268242 3.009196 1.709017 3.453302 15 H 4.233439 3.498142 3.118189 3.440972 3.214146 16 H 3.776512 3.567788 3.208108 3.962334 3.778599 11 12 13 14 15 11 H 0.000000 12 C 3.554763 0.000000 13 C 3.232323 1.416572 0.000000 14 H 3.917898 1.091821 2.149457 0.000000 15 H 3.721883 2.187013 1.092682 2.503057 0.000000 16 H 3.349686 2.185239 1.092791 3.125511 1.854899 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 1.337935 -1.277076 -0.204702 2 6 0 -1.360414 -1.255362 -0.188037 3 1 0 1.642686 -1.379665 -1.249210 4 1 0 1.614584 -2.182515 0.344622 5 1 0 -1.816062 -1.266508 -1.182178 6 1 0 -1.795548 -2.053941 0.419741 7 6 0 1.193622 -0.009551 0.432159 8 6 0 1.374133 1.235679 -0.192309 9 1 0 0.883148 -0.018547 1.478869 10 1 0 1.672684 2.132847 0.353775 11 1 0 1.696666 1.330332 -1.232974 12 6 0 -1.160209 0.018334 0.426322 13 6 0 -1.364896 1.273405 -0.197837 14 1 0 -0.825300 0.023476 1.465496 15 1 0 -1.540912 2.171780 0.398732 16 1 0 -1.652974 1.330168 -1.250444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2447614 3.0906349 2.0380188 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4452490139 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003536 -0.000229 0.003723 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.468298553 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0115 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 0.018386834 -0.001385642 -0.006078618 2 6 0.031700689 -0.007663880 -0.007225559 3 1 0.009828941 -0.004372412 0.000179133 4 1 0.007087091 -0.013019983 -0.005530084 5 1 0.001492384 0.009961568 0.002683091 6 1 -0.003229861 0.018097239 -0.003911043 7 6 -0.012582617 0.052197925 0.024838525 8 6 -0.015545887 0.007626321 -0.006583258 9 1 -0.000746171 0.019093669 0.002290577 10 1 -0.001377564 -0.015040535 -0.007648049 11 1 -0.009031413 -0.006228266 -0.001528781 12 6 0.007962785 -0.055784930 0.026358282 13 6 -0.030168419 0.004248715 -0.017471249 14 1 0.001348160 -0.018135830 0.002362205 15 1 -0.003862285 0.009149581 0.001465894 16 1 -0.001262669 0.001256459 -0.004201065 ------------------------------------------------------------------- Cartesian Forces: Max 0.055784930 RMS 0.016140668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045156148 RMS 0.012269831 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 --- -0.02250 0.00644 0.01744 0.01778 0.01921 Eigenvalues --- 0.02557 0.03145 0.03313 0.04039 0.04923 Eigenvalues --- 0.05098 0.05407 0.05444 0.05855 0.07308 Eigenvalues --- 0.07477 0.07617 0.07743 0.08166 0.08392 Eigenvalues --- 0.08608 0.10220 0.10311 0.12300 0.15986 Eigenvalues --- 0.15998 0.17339 0.21943 0.34335 0.34341 Eigenvalues --- 0.34435 0.34435 0.34441 0.34441 0.34528 Eigenvalues --- 0.34536 0.34595 0.34598 0.38536 0.39357 Eigenvalues --- 0.41276 0.429581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 A18 1 0.63034 -0.54138 0.19059 0.17283 0.14073 A19 D38 D41 D21 D20 1 -0.12626 -0.11509 -0.11378 -0.10807 -0.10673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.63034 0.63034 -0.00495 -0.02250 2 R2 -0.00278 -0.00278 -0.00009 0.00644 3 R3 -0.00281 -0.00281 0.00703 0.01744 4 R4 -0.05597 -0.05597 -0.00072 0.01778 5 R5 -0.00236 -0.00236 -0.00694 0.01921 6 R6 -0.00322 -0.00322 0.01457 0.02557 7 R7 -0.02875 -0.02875 0.01604 0.03145 8 R8 0.02893 0.02893 0.01309 0.03313 9 R9 -0.00002 -0.00002 -0.00094 0.04039 10 R10 0.00277 0.00277 -0.00468 0.04923 11 R11 0.00279 0.00279 -0.00268 0.05098 12 R12 -0.54138 -0.54138 -0.00085 0.05407 13 R13 0.05578 0.05578 -0.00460 0.05444 14 R14 -0.00002 -0.00002 -0.00024 0.05855 15 R15 0.00320 0.00320 -0.00212 0.07308 16 R16 0.00235 0.00235 0.00572 0.07477 17 A1 0.03916 0.03916 0.00641 0.07617 18 A2 0.04433 0.04433 0.00203 0.07743 19 A3 -0.10131 -0.10131 -0.00447 0.08166 20 A4 -0.10444 -0.10444 -0.00197 0.08392 21 A5 0.06376 0.06376 -0.00036 0.08608 22 A6 0.06135 0.06135 -0.01288 0.10220 23 A7 0.00474 0.00474 -0.01981 0.10311 24 A8 0.00719 0.00719 -0.00279 0.12300 25 A9 -0.10310 -0.10310 -0.00048 0.15986 26 A10 0.01382 0.01382 -0.00054 0.15998 27 A11 0.02419 0.02419 0.00151 0.17339 28 A12 0.02836 0.02836 0.01521 0.21943 29 A13 0.00905 0.00905 -0.00298 0.34335 30 A14 0.00056 0.00056 0.00037 0.34341 31 A15 -0.01019 -0.01019 -0.00087 0.34435 32 A16 0.01623 0.01623 -0.00303 0.34435 33 A17 0.02369 0.02369 -0.00113 0.34441 34 A18 0.14073 0.14073 -0.00188 0.34441 35 A19 -0.12626 -0.12626 -0.00238 0.34528 36 A20 0.04208 0.04208 -0.00003 0.34536 37 A21 0.01064 0.01064 -0.00514 0.34595 38 A22 0.00882 0.00882 -0.00100 0.34598 39 A23 0.00328 0.00328 -0.00882 0.38536 40 A24 -0.01210 -0.01210 -0.00071 0.39357 41 A25 0.10428 0.10428 -0.01481 0.41276 42 A26 0.00793 0.00793 -0.03541 0.42958 43 A27 -0.02197 -0.02197 0.000001000.00000 44 A28 -0.00977 -0.00977 0.000001000.00000 45 A29 -0.01054 -0.01054 0.000001000.00000 46 A30 -0.00854 -0.00854 0.000001000.00000 47 D1 -0.05331 -0.05331 0.000001000.00000 48 D2 -0.02365 -0.02365 0.000001000.00000 49 D3 -0.03510 -0.03510 0.000001000.00000 50 D4 0.02734 0.02734 0.000001000.00000 51 D5 0.05700 0.05700 0.000001000.00000 52 D6 0.04555 0.04555 0.000001000.00000 53 D7 -0.01306 -0.01306 0.000001000.00000 54 D8 0.01660 0.01660 0.000001000.00000 55 D9 0.00515 0.00515 0.000001000.00000 56 D10 0.08417 0.08417 0.000001000.00000 57 D11 0.06639 0.06639 0.000001000.00000 58 D12 0.07064 0.07064 0.000001000.00000 59 D13 0.05286 0.05286 0.000001000.00000 60 D14 0.09282 0.09282 0.000001000.00000 61 D15 0.07504 0.07504 0.000001000.00000 62 D16 -0.06360 -0.06360 0.000001000.00000 63 D17 -0.06494 -0.06494 0.000001000.00000 64 D18 -0.01880 -0.01880 0.000001000.00000 65 D19 -0.02014 -0.02014 0.000001000.00000 66 D20 -0.10673 -0.10673 0.000001000.00000 67 D21 -0.10807 -0.10807 0.000001000.00000 68 D22 0.17283 0.17283 0.000001000.00000 69 D23 -0.06988 -0.06988 0.000001000.00000 70 D24 0.03286 0.03286 0.000001000.00000 71 D25 0.19059 0.19059 0.000001000.00000 72 D26 -0.05212 -0.05212 0.000001000.00000 73 D27 0.05062 0.05062 0.000001000.00000 74 D28 0.00308 0.00308 0.000001000.00000 75 D29 0.00382 0.00382 0.000001000.00000 76 D30 -0.01027 -0.01027 0.000001000.00000 77 D31 -0.05026 -0.05026 0.000001000.00000 78 D32 -0.04952 -0.04952 0.000001000.00000 79 D33 -0.06362 -0.06362 0.000001000.00000 80 D34 0.06887 0.06887 0.000001000.00000 81 D35 0.06961 0.06961 0.000001000.00000 82 D36 0.05552 0.05552 0.000001000.00000 83 D37 -0.04430 -0.04430 0.000001000.00000 84 D38 -0.11509 -0.11509 0.000001000.00000 85 D39 -0.01012 -0.01012 0.000001000.00000 86 D40 -0.04300 -0.04300 0.000001000.00000 87 D41 -0.11378 -0.11378 0.000001000.00000 88 D42 -0.00882 -0.00882 0.000001000.00000 RFO step: Lambda0=1.039012851D-03 Lambda=-2.47584279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.06736202 RMS(Int)= 0.00451588 Iteration 2 RMS(Cart)= 0.00619848 RMS(Int)= 0.00030617 Iteration 3 RMS(Cart)= 0.00001184 RMS(Int)= 0.00030610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.09940 0.01623 0.00000 0.23874 0.23868 5.33808 R2 2.06525 -0.00306 0.00000 -0.00384 -0.00384 2.06141 R3 2.06846 -0.00507 0.00000 -0.00591 -0.00591 2.06255 R4 2.69446 -0.04144 0.00000 -0.04049 -0.04044 2.65402 R5 2.06669 -0.00189 0.00000 -0.00232 -0.00232 2.06436 R6 2.06704 -0.00326 0.00000 -0.00382 -0.00382 2.06322 R7 2.69895 -0.03482 0.00000 -0.03178 -0.03182 2.66713 R8 2.65447 -0.03522 0.00000 -0.02622 -0.02621 2.62826 R9 2.06325 -0.00763 0.00000 -0.00798 -0.00798 2.05527 R10 2.06340 -0.00278 0.00000 -0.00263 -0.00263 2.06077 R11 2.06661 -0.00303 0.00000 -0.00286 -0.00286 2.06375 R12 5.17652 0.02280 0.00000 0.07816 0.07822 5.25474 R13 2.67693 -0.04516 0.00000 -0.03346 -0.03347 2.64346 R14 2.06324 -0.00773 0.00000 -0.00803 -0.00803 2.05521 R15 2.06487 -0.00516 0.00000 -0.00473 -0.00473 2.06014 R16 2.06508 -0.00434 0.00000 -0.00403 -0.00403 2.06105 A1 1.86032 -0.01618 0.00000 -0.03570 -0.03574 1.82458 A2 1.82998 -0.00087 0.00000 -0.00594 -0.00598 1.82400 A3 1.45945 0.01291 0.00000 0.03595 0.03587 1.49532 A4 1.90871 0.00949 0.00000 0.00815 0.00788 1.91659 A5 2.13952 -0.00471 0.00000 -0.00681 -0.00640 2.13311 A6 2.13741 -0.00403 0.00000 -0.00036 -0.00045 2.13696 A7 1.99425 -0.01729 0.00000 -0.05134 -0.05176 1.94249 A8 1.97724 -0.00382 0.00000 -0.02431 -0.02483 1.95241 A9 1.44009 0.01262 0.00000 0.03600 0.03610 1.47618 A10 1.90912 0.01002 0.00000 0.02352 0.02222 1.93135 A11 2.04712 -0.00337 0.00000 -0.00016 0.00043 2.04755 A12 2.05764 -0.00107 0.00000 0.00728 0.00763 2.06527 A13 2.18521 0.01272 0.00000 0.01139 0.01127 2.19648 A14 2.03718 -0.00585 0.00000 -0.00409 -0.00434 2.03284 A15 2.06013 -0.00717 0.00000 -0.00860 -0.00885 2.05128 A16 2.14264 -0.00327 0.00000 -0.00616 -0.00670 2.13595 A17 2.13846 -0.00456 0.00000 -0.01092 -0.01029 2.12817 A18 1.45515 0.01078 0.00000 0.06820 0.06828 1.52344 A19 1.90092 0.00957 0.00000 0.00468 0.00420 1.90512 A20 1.83702 -0.00124 0.00000 -0.00640 -0.00653 1.83049 A21 1.86689 -0.01563 0.00000 -0.04140 -0.04139 1.82550 A22 2.18995 0.01445 0.00000 0.01527 0.01502 2.20497 A23 2.04498 -0.00645 0.00000 -0.00470 -0.00491 2.04007 A24 2.04825 -0.00797 0.00000 -0.01042 -0.01063 2.03762 A25 1.41257 0.01185 0.00000 0.06571 0.06575 1.47832 A26 1.74294 0.00115 0.00000 -0.00328 -0.00327 1.73966 A27 1.84030 -0.01411 0.00000 -0.03866 -0.03880 1.80150 A28 2.10733 -0.00054 0.00000 -0.00314 -0.00371 2.10362 A29 2.10426 -0.00230 0.00000 -0.00631 -0.00568 2.09859 A30 2.02720 0.00304 0.00000 0.00173 0.00133 2.02852 D1 -0.08089 0.00367 0.00000 0.01167 0.01136 -0.06953 D2 2.12140 -0.00060 0.00000 -0.02103 -0.02040 2.10100 D3 -2.11622 0.00321 0.00000 0.00012 0.00044 -2.11579 D4 -2.10378 0.00043 0.00000 0.02086 0.02028 -2.08350 D5 0.09851 -0.00384 0.00000 -0.01184 -0.01148 0.08703 D6 2.14407 -0.00003 0.00000 0.00930 0.00936 2.15343 D7 2.05103 0.00149 0.00000 0.01271 0.01208 2.06311 D8 -2.02987 -0.00277 0.00000 -0.01999 -0.01968 -2.04955 D9 0.01569 0.00103 0.00000 0.00115 0.00116 0.01685 D10 -1.80464 0.02044 0.00000 0.10809 0.10820 -1.69644 D11 1.29674 0.01143 0.00000 0.06893 0.06898 1.36572 D12 0.03900 0.00908 0.00000 0.08797 0.08799 0.12699 D13 3.14038 0.00007 0.00000 0.04881 0.04877 -3.09404 D14 2.67103 0.01352 0.00000 0.09259 0.09265 2.76368 D15 -0.51078 0.00451 0.00000 0.05343 0.05343 -0.45735 D16 1.85260 -0.01920 0.00000 -0.10803 -0.10815 1.74445 D17 -1.29371 -0.00997 0.00000 -0.06702 -0.06705 -1.36075 D18 -0.12812 -0.00579 0.00000 -0.06829 -0.06822 -0.19633 D19 3.00876 0.00343 0.00000 -0.02728 -0.02711 2.98165 D20 -2.46829 -0.01707 0.00000 -0.11638 -0.11651 -2.58480 D21 0.66859 -0.00784 0.00000 -0.07537 -0.07541 0.59318 D22 -2.67657 -0.01513 0.00000 -0.05657 -0.05660 -2.73317 D23 -0.05543 -0.00830 0.00000 -0.08511 -0.08504 -0.14047 D24 1.79324 -0.02036 0.00000 -0.09197 -0.09193 1.70131 D25 0.50572 -0.00605 0.00000 -0.01705 -0.01711 0.48861 D26 3.12685 0.00078 0.00000 -0.04558 -0.04555 3.08131 D27 -1.30766 -0.01128 0.00000 -0.05245 -0.05243 -1.36009 D28 -0.00215 0.00044 0.00000 0.00282 0.00282 0.00067 D29 2.08953 0.00108 0.00000 0.00705 0.00749 2.09702 D30 -2.08522 -0.00026 0.00000 -0.00664 -0.00593 -2.09115 D31 -2.13513 0.00119 0.00000 -0.00757 -0.00799 -2.14312 D32 -0.04346 0.00184 0.00000 -0.00334 -0.00331 -0.04677 D33 2.06498 0.00049 0.00000 -0.01702 -0.01673 2.04824 D34 2.12781 -0.00208 0.00000 0.00873 0.00801 2.13582 D35 -2.06370 -0.00144 0.00000 0.01297 0.01269 -2.05102 D36 0.04473 -0.00278 0.00000 -0.00072 -0.00074 0.04400 D37 -1.84815 0.02055 0.00000 0.09333 0.09334 -1.75481 D38 2.75712 0.01226 0.00000 0.05868 0.05873 2.81585 D39 -0.05667 0.01098 0.00000 0.08603 0.08603 0.02936 D40 1.29817 0.01130 0.00000 0.05224 0.05227 1.35044 D41 -0.37975 0.00302 0.00000 0.01759 0.01766 -0.36209 D42 3.08964 0.00173 0.00000 0.04494 0.04496 3.13460 Item Value Threshold Converged? Maximum Force 0.045156 0.000450 NO RMS Force 0.012270 0.000300 NO Maximum Displacement 0.372503 0.001800 NO RMS Displacement 0.070623 0.001200 NO Predicted change in Energy=-3.164548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360402 1.340613 0.065081 2 6 0 -1.191757 -1.479119 0.054400 3 1 0 -1.584273 1.597670 1.101307 4 1 0 -2.221902 1.565385 -0.566245 5 1 0 -1.298414 -1.886786 1.062268 6 1 0 -1.922292 -1.927592 -0.621797 7 6 0 -0.047557 1.314924 -0.433164 8 6 0 1.112506 1.461044 0.320008 9 1 0 0.065069 1.090995 -1.491485 10 1 0 2.052641 1.801126 -0.115550 11 1 0 1.084687 1.740511 1.375368 12 6 0 0.119342 -1.265323 -0.422381 13 6 0 1.294716 -1.313628 0.334565 14 1 0 0.224391 -1.006807 -1.473545 15 1 0 2.262352 -1.436258 -0.152401 16 1 0 1.254639 -1.560625 1.396132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824791 0.000000 3 H 1.090853 3.273640 0.000000 4 H 1.091456 3.273439 1.785593 0.000000 5 H 3.378509 1.092413 3.496380 3.927132 0.000000 6 H 3.386545 1.091811 3.938378 3.506243 1.796375 7 C 1.404446 3.058364 2.189986 2.192765 3.748587 8 C 2.488929 3.744961 2.810998 3.451755 4.191831 9 H 2.125364 3.251900 3.114421 2.512241 4.153061 10 H 3.448704 4.616817 3.840478 4.304697 5.120304 11 H 2.802719 4.158506 2.686794 3.838498 4.351377 12 C 3.036143 1.411385 3.663422 3.676279 2.144861 13 C 3.763944 2.507674 4.165589 4.633226 2.753613 14 H 3.223247 2.136157 4.084658 3.663839 3.086040 15 H 4.569755 3.460559 5.056978 5.411993 3.789123 16 H 4.126417 2.791369 4.256897 5.070424 2.595366 6 7 8 9 10 6 H 0.000000 7 C 3.750216 0.000000 8 C 4.645411 1.390815 0.000000 9 H 3.717233 1.087599 2.124986 0.000000 10 H 5.473546 2.179014 1.090513 2.519508 0.000000 11 H 5.146413 2.175750 1.092090 3.111324 1.778608 12 C 2.155606 2.585662 2.995095 2.588081 3.637980 13 C 3.411850 3.049654 2.780686 3.260169 3.237089 14 H 2.486275 2.558669 3.177400 2.103920 3.615402 15 H 4.239456 3.603264 3.152725 3.606689 3.244379 16 H 3.781480 3.648400 3.210721 4.096888 3.771387 11 12 13 14 15 11 H 0.000000 12 C 3.633020 0.000000 13 C 3.233442 1.398858 0.000000 14 H 4.050206 1.087571 2.123439 0.000000 15 H 3.716562 2.166703 1.090180 2.466401 0.000000 16 H 3.305573 2.164045 1.090660 3.098898 1.851731 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 1.408529 -1.255612 -0.204286 2 6 0 -1.416208 -1.250780 -0.187489 3 1 0 1.675989 -1.351004 -1.257531 4 1 0 1.683576 -2.166059 0.331169 5 1 0 -1.819044 -1.270954 -1.202714 6 1 0 -1.820720 -2.074633 0.403854 7 6 0 1.308544 -0.007996 0.432840 8 6 0 1.386413 1.233178 -0.189888 9 1 0 1.080581 -0.023506 1.496167 10 1 0 1.672853 2.138599 0.346194 11 1 0 1.664962 1.335715 -1.240867 12 6 0 -1.277045 0.011131 0.429133 13 6 0 -1.394165 1.256781 -0.196522 14 1 0 -1.022936 0.016489 1.486588 15 1 0 -1.571152 2.157453 0.391661 16 1 0 -1.640521 1.317691 -1.257247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2908246 2.8504512 1.9432290 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0703701412 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000898 0.000160 -0.003319 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.493919850 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0112 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 0.008191892 0.001743989 -0.001454248 2 6 0.023728867 -0.010413540 -0.003632469 3 1 0.008079328 -0.004861032 0.001486150 4 1 0.005310810 -0.011554173 -0.006112245 5 1 -0.000043723 0.009494698 0.002544697 6 1 -0.003072520 0.016090021 -0.003377223 7 6 -0.012942343 0.022841227 0.013329409 8 6 -0.001465835 0.006510763 0.002846530 9 1 0.000383515 0.008136359 -0.001875171 10 1 -0.001109202 -0.012914332 -0.007754205 11 1 -0.007688895 -0.006496430 -0.000312601 12 6 -0.001436443 -0.026442623 0.015127941 13 6 -0.015918329 0.005597830 -0.007509478 14 1 0.000749972 -0.006920738 -0.002066585 15 1 -0.002562171 0.007510238 0.001006066 16 1 -0.000204921 0.001677745 -0.002246568 ------------------------------------------------------------------- Cartesian Forces: Max 0.026442623 RMS 0.009285210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023981226 RMS 0.006406918 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 --- -0.02117 0.00595 0.01640 0.01800 0.01874 Eigenvalues --- 0.02696 0.03236 0.04331 0.04586 0.05384 Eigenvalues --- 0.05569 0.05612 0.05862 0.06501 0.07214 Eigenvalues --- 0.07355 0.07727 0.07881 0.08028 0.08207 Eigenvalues --- 0.08300 0.10217 0.11548 0.12282 0.15951 Eigenvalues --- 0.15989 0.17463 0.23459 0.34333 0.34341 Eigenvalues --- 0.34434 0.34436 0.34441 0.34441 0.34527 Eigenvalues --- 0.34536 0.34598 0.34927 0.38803 0.39523 Eigenvalues --- 0.41449 0.439571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 A18 1 0.64959 -0.50302 0.18510 0.15990 0.14770 A19 D20 D21 A25 A4 1 -0.12975 -0.12644 -0.11936 0.11204 -0.10806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.64959 0.64959 -0.00123 -0.02117 2 R2 -0.00340 -0.00340 0.00001 0.00595 3 R3 -0.00383 -0.00383 -0.00615 0.01640 4 R4 -0.06163 -0.06163 -0.00100 0.01800 5 R5 -0.00271 -0.00271 0.00269 0.01874 6 R6 -0.00382 -0.00382 0.00850 0.02696 7 R7 -0.03339 -0.03339 0.00081 0.03236 8 R8 0.02257 0.02257 0.00381 0.04331 9 R9 -0.00156 -0.00156 -0.00875 0.04586 10 R10 0.00214 0.00214 -0.00101 0.05384 11 R11 0.00212 0.00212 0.00184 0.05569 12 R12 -0.50302 -0.50302 0.00133 0.05612 13 R13 0.04685 0.04685 -0.00087 0.05862 14 R14 -0.00157 -0.00157 0.00097 0.06501 15 R15 0.00214 0.00214 0.00688 0.07214 16 R16 0.00147 0.00147 0.00302 0.07355 17 A1 0.03494 0.03494 -0.00326 0.07727 18 A2 0.04747 0.04747 0.00224 0.07881 19 A3 -0.08912 -0.08912 0.00417 0.08028 20 A4 -0.10806 -0.10806 -0.00183 0.08207 21 A5 0.06085 0.06085 -0.00236 0.08300 22 A6 0.06109 0.06109 0.00036 0.10217 23 A7 -0.00546 -0.00546 -0.00927 0.11548 24 A8 0.00299 0.00299 -0.00405 0.12282 25 A9 -0.09317 -0.09317 -0.00022 0.15951 26 A10 0.01752 0.01752 0.00015 0.15989 27 A11 0.02084 0.02084 -0.00071 0.17463 28 A12 0.02830 0.02830 0.00394 0.23459 29 A13 0.00661 0.00661 -0.00169 0.34333 30 A14 0.00130 0.00130 0.00015 0.34341 31 A15 -0.00953 -0.00953 -0.00231 0.34434 32 A16 0.01220 0.01220 -0.00033 0.34436 33 A17 0.02287 0.02287 -0.00048 0.34441 34 A18 0.14770 0.14770 -0.00095 0.34441 35 A19 -0.12975 -0.12975 -0.00098 0.34527 36 A20 0.04285 0.04285 -0.00021 0.34536 37 A21 0.00417 0.00417 -0.00004 0.34598 38 A22 0.00834 0.00834 0.00081 0.34927 39 A23 0.00352 0.00352 -0.00333 0.38803 40 A24 -0.01206 -0.01206 -0.00352 0.39523 41 A25 0.11204 0.11204 -0.00764 0.41449 42 A26 0.00795 0.00795 -0.01936 0.43957 43 A27 -0.02773 -0.02773 0.000001000.00000 44 A28 -0.01186 -0.01186 0.000001000.00000 45 A29 -0.01117 -0.01117 0.000001000.00000 46 A30 -0.00908 -0.00908 0.000001000.00000 47 D1 -0.05176 -0.05176 0.000001000.00000 48 D2 -0.03066 -0.03066 0.000001000.00000 49 D3 -0.03740 -0.03740 0.000001000.00000 50 D4 0.03456 0.03456 0.000001000.00000 51 D5 0.05566 0.05566 0.000001000.00000 52 D6 0.04891 0.04891 0.000001000.00000 53 D7 -0.00922 -0.00922 0.000001000.00000 54 D8 0.01188 0.01188 0.000001000.00000 55 D9 0.00513 0.00513 0.000001000.00000 56 D10 0.10306 0.10306 0.000001000.00000 57 D11 0.07765 0.07765 0.000001000.00000 58 D12 0.09334 0.09334 0.000001000.00000 59 D13 0.06793 0.06793 0.000001000.00000 60 D14 0.09819 0.09819 0.000001000.00000 61 D15 0.07278 0.07278 0.000001000.00000 62 D16 -0.08252 -0.08252 0.000001000.00000 63 D17 -0.07544 -0.07544 0.000001000.00000 64 D18 -0.03023 -0.03023 0.000001000.00000 65 D19 -0.02315 -0.02315 0.000001000.00000 66 D20 -0.12644 -0.12644 0.000001000.00000 67 D21 -0.11936 -0.11936 0.000001000.00000 68 D22 0.15990 0.15990 0.000001000.00000 69 D23 -0.08955 -0.08955 0.000001000.00000 70 D24 0.01183 0.01183 0.000001000.00000 71 D25 0.18510 0.18510 0.000001000.00000 72 D26 -0.06435 -0.06435 0.000001000.00000 73 D27 0.03703 0.03703 0.000001000.00000 74 D28 0.00330 0.00330 0.000001000.00000 75 D29 0.00726 0.00726 0.000001000.00000 76 D30 -0.00883 -0.00883 0.000001000.00000 77 D31 -0.05651 -0.05651 0.000001000.00000 78 D32 -0.05255 -0.05255 0.000001000.00000 79 D33 -0.06864 -0.06864 0.000001000.00000 80 D34 0.06860 0.06860 0.000001000.00000 81 D35 0.07256 0.07256 0.000001000.00000 82 D36 0.05647 0.05647 0.000001000.00000 83 D37 -0.02463 -0.02463 0.000001000.00000 84 D38 -0.09923 -0.09923 0.000001000.00000 85 D39 0.00749 0.00749 0.000001000.00000 86 D40 -0.03141 -0.03141 0.000001000.00000 87 D41 -0.10602 -0.10602 0.000001000.00000 88 D42 0.00071 0.00071 0.000001000.00000 RFO step: Lambda0=7.095980852D-05 Lambda=-8.76237574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05245981 RMS(Int)= 0.00186070 Iteration 2 RMS(Cart)= 0.00214203 RMS(Int)= 0.00088346 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00088345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.33808 0.00083 0.00000 -0.03179 -0.03196 5.30613 R2 2.06141 -0.00139 0.00000 -0.00254 -0.00254 2.05888 R3 2.06255 -0.00303 0.00000 -0.00546 -0.00546 2.05709 R4 2.65402 -0.02398 0.00000 -0.02422 -0.02418 2.62984 R5 2.06436 -0.00119 0.00000 -0.00212 -0.00212 2.06224 R6 2.06322 -0.00246 0.00000 -0.00450 -0.00450 2.05872 R7 2.66713 -0.02171 0.00000 -0.02208 -0.02211 2.64502 R8 2.62826 -0.01336 0.00000 -0.00986 -0.00989 2.61837 R9 2.05527 0.00019 0.00000 0.00661 0.00661 2.06187 R10 2.06077 -0.00189 0.00000 -0.00333 -0.00333 2.05744 R11 2.06375 -0.00177 0.00000 -0.00267 -0.00267 2.06108 R12 5.25474 0.00264 0.00000 -0.09611 -0.09595 5.15878 R13 2.64346 -0.02070 0.00000 -0.01901 -0.01899 2.62447 R14 2.05521 0.00042 0.00000 0.00752 0.00752 2.06273 R15 2.06014 -0.00357 0.00000 -0.00516 -0.00516 2.05498 R16 2.06105 -0.00256 0.00000 -0.00310 -0.00310 2.05794 A1 1.82458 -0.00878 0.00000 -0.03552 -0.03581 1.78877 A2 1.82400 -0.00274 0.00000 -0.04741 -0.04779 1.77621 A3 1.49532 0.00527 0.00000 0.03283 0.03352 1.52884 A4 1.91659 0.00755 0.00000 0.03543 0.03436 1.95095 A5 2.13311 -0.00286 0.00000 -0.01013 -0.00996 2.12315 A6 2.13696 -0.00249 0.00000 -0.00552 -0.00536 2.13160 A7 1.94249 -0.01046 0.00000 -0.06357 -0.06495 1.87754 A8 1.95241 -0.00588 0.00000 -0.07964 -0.08108 1.87133 A9 1.47618 0.00501 0.00000 0.03200 0.03356 1.50974 A10 1.93135 0.00705 0.00000 0.03486 0.02894 1.96029 A11 2.04755 -0.00007 0.00000 0.02398 0.02367 2.07122 A12 2.06527 0.00068 0.00000 0.02308 0.02289 2.08815 A13 2.19648 0.00148 0.00000 -0.01706 -0.01714 2.17934 A14 2.03284 -0.00031 0.00000 0.01075 0.01060 2.04344 A15 2.05128 -0.00151 0.00000 0.00432 0.00415 2.05544 A16 2.13595 -0.00203 0.00000 -0.00690 -0.00656 2.12939 A17 2.12817 -0.00270 0.00000 -0.00945 -0.00920 2.11897 A18 1.52344 0.00434 0.00000 0.04125 0.04233 1.56576 A19 1.90512 0.00772 0.00000 0.03499 0.03389 1.93901 A20 1.83049 -0.00325 0.00000 -0.04646 -0.04711 1.78337 A21 1.82550 -0.00847 0.00000 -0.03987 -0.04016 1.78534 A22 2.20497 0.00197 0.00000 -0.01798 -0.01839 2.18658 A23 2.04007 -0.00101 0.00000 0.00846 0.00828 2.04835 A24 2.03762 -0.00112 0.00000 0.00826 0.00807 2.04569 A25 1.47832 0.00585 0.00000 0.04920 0.05016 1.52847 A26 1.73966 -0.00149 0.00000 -0.03356 -0.03428 1.70538 A27 1.80150 -0.00710 0.00000 -0.02926 -0.02978 1.77172 A28 2.10362 -0.00010 0.00000 0.00297 0.00334 2.10696 A29 2.09859 -0.00072 0.00000 0.00219 0.00248 2.10107 A30 2.02852 0.00169 0.00000 -0.00031 -0.00115 2.02737 D1 -0.06953 0.00340 0.00000 0.03340 0.03223 -0.03730 D2 2.10100 0.00038 0.00000 -0.02821 -0.02630 2.07470 D3 -2.11579 0.00251 0.00000 0.00107 0.00148 -2.11430 D4 -2.08350 -0.00027 0.00000 0.02801 0.02607 -2.05743 D5 0.08703 -0.00329 0.00000 -0.03360 -0.03246 0.05457 D6 2.15343 -0.00117 0.00000 -0.00433 -0.00468 2.14875 D7 2.06311 0.00115 0.00000 0.02878 0.02732 2.09043 D8 -2.04955 -0.00187 0.00000 -0.03283 -0.03121 -2.08076 D9 0.01685 0.00026 0.00000 -0.00356 -0.00343 0.01343 D10 -1.69644 0.01031 0.00000 0.08063 0.08057 -1.61587 D11 1.36572 0.00497 0.00000 0.05024 0.05028 1.41600 D12 0.12699 0.00299 0.00000 0.05841 0.05835 0.18534 D13 -3.09404 -0.00235 0.00000 0.02802 0.02806 -3.06598 D14 2.76368 0.01042 0.00000 0.11651 0.11644 2.88012 D15 -0.45735 0.00509 0.00000 0.08612 0.08615 -0.37120 D16 1.74445 -0.00948 0.00000 -0.08834 -0.08810 1.65635 D17 -1.36075 -0.00400 0.00000 -0.04523 -0.04513 -1.40589 D18 -0.19633 -0.00026 0.00000 -0.03544 -0.03475 -0.23108 D19 2.98165 0.00523 0.00000 0.00767 0.00822 2.98987 D20 -2.58480 -0.01340 0.00000 -0.15925 -0.15977 -2.74457 D21 0.59318 -0.00791 0.00000 -0.11614 -0.11680 0.47638 D22 -2.73317 -0.01131 0.00000 -0.10389 -0.10364 -2.83681 D23 -0.14047 -0.00236 0.00000 -0.05200 -0.05188 -0.19236 D24 1.70131 -0.00997 0.00000 -0.07427 -0.07392 1.62739 D25 0.48861 -0.00597 0.00000 -0.07346 -0.07341 0.41520 D26 3.08131 0.00298 0.00000 -0.02157 -0.02166 3.05965 D27 -1.36009 -0.00463 0.00000 -0.04384 -0.04370 -1.40379 D28 0.00067 0.00019 0.00000 0.00234 0.00236 0.00303 D29 2.09702 0.00094 0.00000 0.01268 0.01226 2.10928 D30 -2.09115 -0.00014 0.00000 -0.00980 -0.00947 -2.10062 D31 -2.14312 0.00144 0.00000 0.00308 0.00359 -2.13953 D32 -0.04677 0.00219 0.00000 0.01342 0.01349 -0.03328 D33 2.04824 0.00110 0.00000 -0.00906 -0.00824 2.04001 D34 2.13582 -0.00233 0.00000 -0.00034 -0.00072 2.13510 D35 -2.05102 -0.00158 0.00000 0.01000 0.00918 -2.04183 D36 0.04400 -0.00266 0.00000 -0.01248 -0.01254 0.03146 D37 -1.75481 0.00988 0.00000 0.08138 0.08114 -1.67367 D38 2.81585 0.00820 0.00000 0.09171 0.09143 2.90728 D39 0.02936 0.00500 0.00000 0.07592 0.07599 0.10535 D40 1.35044 0.00440 0.00000 0.03832 0.03823 1.38868 D41 -0.36209 0.00272 0.00000 0.04866 0.04853 -0.31356 D42 3.13460 -0.00047 0.00000 0.03287 0.03309 -3.11549 Item Value Threshold Converged? Maximum Force 0.023981 0.000450 NO RMS Force 0.006407 0.000300 NO Maximum Displacement 0.189840 0.001800 NO RMS Displacement 0.052887 0.001200 NO Predicted change in Energy=-1.373563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346603 1.324811 0.065761 2 6 0 -1.168640 -1.477401 0.054275 3 1 0 -1.552990 1.543500 1.112954 4 1 0 -2.219621 1.494430 -0.561967 5 1 0 -1.296789 -1.819940 1.082460 6 1 0 -1.952278 -1.847623 -0.605801 7 6 0 -0.052004 1.350626 -0.444182 8 6 0 1.099367 1.438599 0.321613 9 1 0 0.062325 1.191454 -1.517533 10 1 0 2.056178 1.732623 -0.106685 11 1 0 1.057463 1.672005 1.386197 12 6 0 0.129772 -1.307339 -0.440022 13 6 0 1.284954 -1.284981 0.330596 14 1 0 0.237892 -1.106255 -1.507426 15 1 0 2.264608 -1.366016 -0.134435 16 1 0 1.240115 -1.502364 1.396754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807881 0.000000 3 H 1.089510 3.224029 0.000000 4 H 1.088565 3.211867 1.803376 0.000000 5 H 3.305392 1.091292 3.373321 3.813241 0.000000 6 H 3.298815 1.089429 3.822730 3.353015 1.811258 7 C 1.391652 3.081082 2.171367 2.175573 3.732641 8 C 2.461946 3.703833 2.769878 3.435042 4.115644 9 H 2.123602 3.332962 3.106870 2.492425 4.204241 10 H 3.431467 4.552978 3.814365 4.306562 5.027639 11 H 2.764711 4.080234 2.627859 3.816564 4.222374 12 C 3.060018 1.399687 3.656597 3.658473 2.148438 13 C 3.715675 2.476591 4.082439 4.561122 2.741692 14 H 3.300852 2.134243 4.134592 3.700922 3.093882 15 H 4.507934 3.440234 4.959366 5.336032 3.790835 16 H 4.056546 2.757711 4.142374 4.978668 2.575950 6 7 8 9 10 6 H 0.000000 7 C 3.723703 0.000000 8 C 4.579508 1.385582 0.000000 9 H 3.758440 1.091095 2.125793 0.000000 10 H 5.397685 2.168930 1.088750 2.501760 0.000000 11 H 5.041268 2.164368 1.090675 3.106908 1.797165 12 C 2.157388 2.664176 3.010046 2.722048 3.614349 13 C 3.416589 3.055185 2.729910 3.323120 3.145144 14 H 2.481815 2.692729 3.250201 2.304428 3.650680 15 H 4.270394 3.583681 3.071096 3.647418 3.105764 16 H 3.784284 3.632928 3.134485 4.139675 3.659430 11 12 13 14 15 11 H 0.000000 12 C 3.615547 0.000000 13 C 3.147985 1.388811 0.000000 14 H 4.094323 1.091548 2.122877 0.000000 15 H 3.605425 2.157395 1.087448 2.461739 0.000000 16 H 3.179637 2.155143 1.089017 3.097679 1.847353 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 1.395677 -1.242324 -0.206012 2 6 0 -1.412140 -1.231446 -0.190557 3 1 0 1.625144 -1.320563 -1.268206 4 1 0 1.617059 -2.166884 0.324226 5 1 0 -1.747518 -1.267052 -1.228426 6 1 0 -1.734898 -2.102510 0.378592 7 6 0 1.345633 -0.011496 0.441487 8 6 0 1.364856 1.219402 -0.194404 9 1 0 1.181030 -0.023958 1.520023 10 1 0 1.602385 2.139635 0.336753 11 1 0 1.599303 1.307140 -1.255963 12 6 0 -1.318428 0.013330 0.442588 13 6 0 -1.364935 1.244683 -0.198041 14 1 0 -1.123041 0.016498 1.516502 15 1 0 -1.503123 2.161581 0.370065 16 1 0 -1.580321 1.303221 -1.263940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3373082 2.8601736 1.9655115 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8442071479 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 0.000107 0.000311 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.509066400 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0109 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 0.001655017 0.000273438 -0.001354934 2 6 0.013801494 -0.007397665 -0.003827195 3 1 0.005613570 -0.004490014 0.001070787 4 1 0.003439046 -0.008074869 -0.004449202 5 1 0.000669833 0.008037553 0.001296563 6 1 -0.001434504 0.012048754 -0.002480841 7 6 -0.009585808 0.015163756 0.007043023 8 6 0.004706579 0.002393745 0.003344510 9 1 0.000148904 0.005289151 0.000543083 10 1 -0.000992112 -0.009154187 -0.005561287 11 1 -0.005460730 -0.005519510 -0.000437246 12 6 -0.005742586 -0.018357406 0.008635049 13 6 -0.005327632 0.007576797 -0.003728987 14 1 0.000131548 -0.004719968 0.000707188 15 1 -0.001273965 0.004965244 0.000357004 16 1 -0.000348654 0.001965182 -0.001157515 ------------------------------------------------------------------- Cartesian Forces: Max 0.018357406 RMS 0.006204836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014288911 RMS 0.004213469 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 --- -0.02159 0.00577 0.01174 0.01796 0.01869 Eigenvalues --- 0.02260 0.03305 0.04458 0.04496 0.05567 Eigenvalues --- 0.05660 0.05770 0.06014 0.06584 0.07162 Eigenvalues --- 0.07440 0.07757 0.07824 0.08037 0.08066 Eigenvalues --- 0.08230 0.10005 0.11309 0.12438 0.15902 Eigenvalues --- 0.15948 0.17483 0.23539 0.34330 0.34341 Eigenvalues --- 0.34431 0.34436 0.34439 0.34442 0.34525 Eigenvalues --- 0.34536 0.34598 0.34921 0.38834 0.39532 Eigenvalues --- 0.41456 0.439911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D20 A18 1 0.63172 -0.51243 0.17201 -0.15627 0.15338 D22 D21 A19 A25 D10 1 0.14194 -0.14121 -0.12382 0.11911 0.11744 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.63172 0.63172 0.00187 -0.02159 2 R2 -0.00381 -0.00381 0.00023 0.00577 3 R3 -0.00478 -0.00478 -0.01091 0.01174 4 R4 -0.06446 -0.06446 -0.00081 0.01796 5 R5 -0.00306 -0.00306 0.00144 0.01869 6 R6 -0.00459 -0.00459 -0.00383 0.02260 7 R7 -0.03744 -0.03744 0.00016 0.03305 8 R8 0.02085 0.02085 0.00462 0.04458 9 R9 -0.00027 -0.00027 -0.00467 0.04496 10 R10 0.00149 0.00149 0.00021 0.05567 11 R11 0.00159 0.00159 -0.00017 0.05660 12 R12 -0.51243 -0.51243 0.00097 0.05770 13 R13 0.04209 0.04209 -0.00043 0.06014 14 R14 -0.00011 -0.00011 -0.00278 0.06584 15 R15 0.00115 0.00115 0.00507 0.07162 16 R16 0.00087 0.00087 0.00013 0.07440 17 A1 0.02983 0.02983 0.00186 0.07757 18 A2 0.04178 0.04178 0.00144 0.07824 19 A3 -0.08128 -0.08128 0.00044 0.08037 20 A4 -0.10262 -0.10262 0.00005 0.08066 21 A5 0.05706 0.05706 -0.00020 0.08230 22 A6 0.05695 0.05695 0.00024 0.10005 23 A7 -0.01690 -0.01690 -0.00550 0.11309 24 A8 -0.01003 -0.01003 -0.00155 0.12438 25 A9 -0.08471 -0.08471 -0.00011 0.15902 26 A10 0.01955 0.01955 0.00001 0.15948 27 A11 0.02023 0.02023 -0.00036 0.17483 28 A12 0.02698 0.02698 0.00312 0.23539 29 A13 -0.00097 -0.00097 -0.00094 0.34330 30 A14 0.00502 0.00502 -0.00005 0.34341 31 A15 -0.00679 -0.00679 -0.00126 0.34431 32 A16 0.01412 0.01412 -0.00051 0.34436 33 A17 0.02375 0.02375 -0.00021 0.34439 34 A18 0.15338 0.15338 -0.00048 0.34442 35 A19 -0.12382 -0.12382 -0.00051 0.34525 36 A20 0.03450 0.03450 -0.00013 0.34536 37 A21 0.00048 0.00048 0.00006 0.34598 38 A22 0.00258 0.00258 -0.00067 0.34921 39 A23 0.00585 0.00585 -0.00150 0.38834 40 A24 -0.00938 -0.00938 -0.00403 0.39532 41 A25 0.11911 0.11911 -0.00442 0.41456 42 A26 0.00018 0.00018 -0.00923 0.43991 43 A27 -0.03204 -0.03204 0.000001000.00000 44 A28 -0.01009 -0.01009 0.000001000.00000 45 A29 -0.00944 -0.00944 0.000001000.00000 46 A30 -0.00982 -0.00982 0.000001000.00000 47 D1 -0.04542 -0.04542 0.000001000.00000 48 D2 -0.03715 -0.03715 0.000001000.00000 49 D3 -0.03716 -0.03716 0.000001000.00000 50 D4 0.04071 0.04071 0.000001000.00000 51 D5 0.04898 0.04898 0.000001000.00000 52 D6 0.04897 0.04897 0.000001000.00000 53 D7 -0.00321 -0.00321 0.000001000.00000 54 D8 0.00506 0.00506 0.000001000.00000 55 D9 0.00505 0.00505 0.000001000.00000 56 D10 0.11744 0.11744 0.000001000.00000 57 D11 0.08687 0.08687 0.000001000.00000 58 D12 0.10774 0.10774 0.000001000.00000 59 D13 0.07717 0.07717 0.000001000.00000 60 D14 0.11404 0.11404 0.000001000.00000 61 D15 0.08348 0.08348 0.000001000.00000 62 D16 -0.09891 -0.09891 0.000001000.00000 63 D17 -0.08385 -0.08385 0.000001000.00000 64 D18 -0.03482 -0.03482 0.000001000.00000 65 D19 -0.01976 -0.01976 0.000001000.00000 66 D20 -0.15627 -0.15627 0.000001000.00000 67 D21 -0.14121 -0.14121 0.000001000.00000 68 D22 0.14194 0.14194 0.000001000.00000 69 D23 -0.10053 -0.10053 0.000001000.00000 70 D24 0.00005 0.00005 0.000001000.00000 71 D25 0.17201 0.17201 0.000001000.00000 72 D26 -0.07045 -0.07045 0.000001000.00000 73 D27 0.03012 0.03012 0.000001000.00000 74 D28 0.00323 0.00323 0.000001000.00000 75 D29 0.00881 0.00881 0.000001000.00000 76 D30 -0.01003 -0.01003 0.000001000.00000 77 D31 -0.05480 -0.05480 0.000001000.00000 78 D32 -0.04922 -0.04922 0.000001000.00000 79 D33 -0.06805 -0.06805 0.000001000.00000 80 D34 0.06679 0.06679 0.000001000.00000 81 D35 0.07238 0.07238 0.000001000.00000 82 D36 0.05354 0.05354 0.000001000.00000 83 D37 -0.01096 -0.01096 0.000001000.00000 84 D38 -0.08153 -0.08153 0.000001000.00000 85 D39 0.02136 0.02136 0.000001000.00000 86 D40 -0.02537 -0.02537 0.000001000.00000 87 D41 -0.09594 -0.09594 0.000001000.00000 88 D42 0.00695 0.00695 0.000001000.00000 RFO step: Lambda0=1.612869157D-04 Lambda=-8.40896243D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.06554059 RMS(Int)= 0.00216182 Iteration 2 RMS(Cart)= 0.00259741 RMS(Int)= 0.00101632 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00101632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30613 -0.00205 0.00000 -0.20418 -0.20428 5.10184 R2 2.05888 -0.00094 0.00000 -0.00270 -0.00270 2.05618 R3 2.05709 -0.00145 0.00000 -0.00274 -0.00274 2.05435 R4 2.62984 -0.01238 0.00000 0.00195 0.00192 2.63176 R5 2.06224 -0.00138 0.00000 -0.00411 -0.00411 2.05813 R6 2.05872 -0.00156 0.00000 -0.00315 -0.00315 2.05557 R7 2.64502 -0.01429 0.00000 -0.00986 -0.00983 2.63519 R8 2.61837 -0.00398 0.00000 -0.00180 -0.00188 2.61649 R9 2.06187 -0.00129 0.00000 -0.00088 -0.00088 2.06099 R10 2.05744 -0.00116 0.00000 -0.00320 -0.00320 2.05423 R11 2.06108 -0.00140 0.00000 -0.00387 -0.00387 2.05721 R12 5.15878 -0.00203 0.00000 -0.07986 -0.07975 5.07903 R13 2.62447 -0.00768 0.00000 -0.00624 -0.00615 2.61832 R14 2.06273 -0.00155 0.00000 -0.00169 -0.00169 2.06104 R15 2.05498 -0.00167 0.00000 -0.00161 -0.00161 2.05337 R16 2.05794 -0.00151 0.00000 -0.00193 -0.00193 2.05602 A1 1.78877 -0.00702 0.00000 -0.05567 -0.05568 1.73309 A2 1.77621 -0.00184 0.00000 -0.05033 -0.05043 1.72578 A3 1.52884 0.00360 0.00000 0.05547 0.05564 1.58448 A4 1.95095 0.00515 0.00000 0.04131 0.03937 1.99031 A5 2.12315 -0.00182 0.00000 -0.01420 -0.01336 2.10980 A6 2.13160 -0.00150 0.00000 -0.00962 -0.00905 2.12255 A7 1.87754 -0.00875 0.00000 -0.07885 -0.08006 1.79747 A8 1.87133 -0.00446 0.00000 -0.07832 -0.07975 1.79159 A9 1.50974 0.00423 0.00000 0.05866 0.05949 1.56923 A10 1.96029 0.00486 0.00000 0.03117 0.02497 1.98526 A11 2.07122 -0.00006 0.00000 0.01359 0.01431 2.08553 A12 2.08815 0.00026 0.00000 0.01371 0.01459 2.10275 A13 2.17934 0.00230 0.00000 -0.00551 -0.00548 2.17386 A14 2.04344 -0.00088 0.00000 0.00392 0.00355 2.04699 A15 2.05544 -0.00178 0.00000 -0.00203 -0.00237 2.05307 A16 2.12939 -0.00141 0.00000 -0.00491 -0.00507 2.12431 A17 2.11897 -0.00176 0.00000 -0.00902 -0.00910 2.10987 A18 1.56576 0.00353 0.00000 0.02661 0.02701 1.59277 A19 1.93901 0.00544 0.00000 0.04572 0.04381 1.98282 A20 1.78337 -0.00234 0.00000 -0.04877 -0.04900 1.73437 A21 1.78534 -0.00697 0.00000 -0.05367 -0.05401 1.73133 A22 2.18658 0.00266 0.00000 -0.00696 -0.00762 2.17896 A23 2.04835 -0.00160 0.00000 -0.00015 -0.00043 2.04792 A24 2.04569 -0.00133 0.00000 0.00361 0.00335 2.04904 A25 1.52847 0.00473 0.00000 0.04072 0.04128 1.56975 A26 1.70538 -0.00104 0.00000 -0.02952 -0.02993 1.67545 A27 1.77172 -0.00594 0.00000 -0.04039 -0.04084 1.73088 A28 2.10696 0.00011 0.00000 0.00678 0.00707 2.11403 A29 2.10107 -0.00058 0.00000 0.00173 0.00205 2.10312 A30 2.02737 0.00116 0.00000 0.00093 -0.00018 2.02719 D1 -0.03730 0.00207 0.00000 0.02785 0.02658 -0.01072 D2 2.07470 0.00052 0.00000 -0.02226 -0.01930 2.05540 D3 -2.11430 0.00167 0.00000 0.00260 0.00356 -2.11074 D4 -2.05743 -0.00047 0.00000 0.01955 0.01660 -2.04083 D5 0.05457 -0.00202 0.00000 -0.03056 -0.02928 0.02529 D6 2.14875 -0.00087 0.00000 -0.00569 -0.00642 2.14234 D7 2.09043 0.00043 0.00000 0.02135 0.01931 2.10974 D8 -2.08076 -0.00113 0.00000 -0.02877 -0.02657 -2.10733 D9 0.01343 0.00002 0.00000 -0.00390 -0.00371 0.00972 D10 -1.61587 0.00773 0.00000 0.07513 0.07514 -1.54073 D11 1.41600 0.00360 0.00000 0.03522 0.03516 1.45116 D12 0.18534 0.00151 0.00000 0.04262 0.04249 0.22783 D13 -3.06598 -0.00261 0.00000 0.00271 0.00251 -3.06347 D14 2.88012 0.00777 0.00000 0.10051 0.10068 2.98080 D15 -0.37120 0.00365 0.00000 0.06060 0.06070 -0.31049 D16 1.65635 -0.00744 0.00000 -0.08949 -0.08928 1.56707 D17 -1.40589 -0.00320 0.00000 -0.03572 -0.03560 -1.44149 D18 -0.23108 0.00024 0.00000 -0.03331 -0.03289 -0.26397 D19 2.98987 0.00448 0.00000 0.02047 0.02079 3.01066 D20 -2.74457 -0.01013 0.00000 -0.14454 -0.14477 -2.88934 D21 0.47638 -0.00589 0.00000 -0.09077 -0.09109 0.38529 D22 -2.83681 -0.00831 0.00000 -0.13140 -0.13149 -2.96830 D23 -0.19236 -0.00130 0.00000 -0.04176 -0.04167 -0.23402 D24 1.62739 -0.00758 0.00000 -0.08978 -0.08982 1.53757 D25 0.41520 -0.00421 0.00000 -0.09158 -0.09172 0.32348 D26 3.05965 0.00279 0.00000 -0.00194 -0.00190 3.05775 D27 -1.40379 -0.00349 0.00000 -0.04996 -0.05005 -1.45384 D28 0.00303 0.00000 0.00000 0.00230 0.00214 0.00517 D29 2.10928 0.00070 0.00000 0.01362 0.01312 2.12240 D30 -2.10062 0.00001 0.00000 -0.00521 -0.00478 -2.10540 D31 -2.13953 0.00087 0.00000 0.00711 0.00756 -2.13197 D32 -0.03328 0.00157 0.00000 0.01842 0.01854 -0.01474 D33 2.04001 0.00088 0.00000 -0.00041 0.00064 2.04064 D34 2.13510 -0.00183 0.00000 -0.00728 -0.00794 2.12717 D35 -2.04183 -0.00113 0.00000 0.00404 0.00304 -2.03879 D36 0.03146 -0.00182 0.00000 -0.01479 -0.01486 0.01659 D37 -1.67367 0.00743 0.00000 0.09872 0.09885 -1.57482 D38 2.90728 0.00583 0.00000 0.10865 0.10858 3.01586 D39 0.10535 0.00327 0.00000 0.07595 0.07607 0.18142 D40 1.38868 0.00318 0.00000 0.04486 0.04498 1.43366 D41 -0.31356 0.00158 0.00000 0.05480 0.05472 -0.25884 D42 -3.11549 -0.00098 0.00000 0.02210 0.02221 -3.09328 Item Value Threshold Converged? Maximum Force 0.014289 0.000450 NO RMS Force 0.004213 0.000300 NO Maximum Displacement 0.244365 0.001800 NO RMS Displacement 0.066155 0.001200 NO Predicted change in Energy=-1.181448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342379 1.264406 0.066519 2 6 0 -1.159782 -1.429149 0.051620 3 1 0 -1.536911 1.421580 1.125468 4 1 0 -2.219235 1.376662 -0.566207 5 1 0 -1.312542 -1.690628 1.097788 6 1 0 -1.982853 -1.720128 -0.597309 7 6 0 -0.052580 1.373781 -0.447264 8 6 0 1.097535 1.423900 0.322023 9 1 0 0.065061 1.278644 -1.527348 10 1 0 2.064412 1.667690 -0.110875 11 1 0 1.044670 1.596090 1.395646 12 6 0 0.137895 -1.336217 -0.450357 13 6 0 1.283103 -1.257390 0.325561 14 1 0 0.249943 -1.196665 -1.526228 15 1 0 2.270926 -1.303402 -0.124751 16 1 0 1.236486 -1.433048 1.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699778 0.000000 3 H 1.088081 3.069533 0.000000 4 H 1.087115 3.062144 1.824650 0.000000 5 H 3.129956 1.089116 3.120407 3.605445 0.000000 6 H 3.123830 1.087760 3.610699 3.105954 1.823058 7 C 1.392666 3.054701 2.163102 2.169919 3.655856 8 C 2.458435 3.648080 2.754240 3.433969 4.013797 9 H 2.126383 3.365342 3.102287 2.480204 4.195916 10 H 3.435161 4.473505 3.815579 4.317598 4.913551 11 H 2.752199 3.977197 2.601540 3.814458 4.055574 12 C 3.036711 1.394483 3.590772 3.595719 2.150843 13 C 3.649618 2.464191 3.971047 4.472120 2.742518 14 H 3.336046 2.128610 4.132741 3.693304 3.093674 15 H 4.436912 3.437540 4.846462 5.247778 3.806020 16 H 3.962369 2.748744 3.989367 4.867818 2.579570 6 7 8 9 10 6 H 0.000000 7 C 3.649758 0.000000 8 C 4.496540 1.384586 0.000000 9 H 3.748541 1.090630 2.123035 0.000000 10 H 5.300404 2.163607 1.087054 2.480959 0.000000 11 H 4.912746 2.156315 1.088628 3.099081 1.820606 12 C 2.160221 2.716685 3.022537 2.828907 3.584714 13 C 3.425243 3.050306 2.687706 3.368734 3.058924 14 H 2.474325 2.804082 3.316897 2.482204 3.674241 15 H 4.300187 3.559494 3.002437 3.674245 2.978293 16 H 3.798540 3.598052 3.056104 4.157495 3.546486 11 12 13 14 15 11 H 0.000000 12 C 3.581675 0.000000 13 C 3.056842 1.385555 0.000000 14 H 4.119274 1.090655 2.121375 0.000000 15 H 3.496050 2.157989 1.086596 2.461686 0.000000 16 H 3.035206 2.152605 1.087997 3.095456 1.845664 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 1.334376 -1.245328 -0.204948 2 6 0 -1.365239 -1.220033 -0.189572 3 1 0 1.503429 -1.315922 -1.277496 4 1 0 1.496521 -2.177062 0.331150 5 1 0 -1.616563 -1.274525 -1.247892 6 1 0 -1.608776 -2.123224 0.365548 7 6 0 1.368669 -0.013884 0.444581 8 6 0 1.352972 1.213023 -0.196925 9 1 0 1.265971 -0.018321 1.530355 10 1 0 1.540167 2.140310 0.338598 11 1 0 1.528850 1.285479 -1.268805 12 6 0 -1.347807 0.019554 0.448945 13 6 0 -1.334555 1.243947 -0.199476 14 1 0 -1.215882 0.023466 1.531585 15 1 0 -1.437903 2.173550 0.353560 16 1 0 -1.506306 1.302573 -1.272231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3379396 2.9434741 2.0093733 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0103823455 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000701 0.000304 0.001637 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.520950000 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0108 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 0.003077664 -0.004636560 -0.002744591 2 6 0.006433164 -0.001006295 -0.002980147 3 1 0.002904634 -0.003190864 0.000474577 4 1 0.002333252 -0.004272579 -0.002167426 5 1 0.000808735 0.005868915 0.000947484 6 1 0.000080067 0.007533112 -0.001738645 7 6 -0.006310946 0.011391709 0.007443626 8 6 0.001441626 -0.001242800 0.000097867 9 1 -0.000134180 0.003474404 0.000236733 10 1 -0.000855864 -0.005195483 -0.003007626 11 1 -0.002687984 -0.003974193 -0.000142297 12 6 -0.002684015 -0.013394963 0.007574097 13 6 -0.003008243 0.007084062 -0.003612590 14 1 0.000221400 -0.003087751 0.000153172 15 1 -0.001182646 0.002558429 -0.000033432 16 1 -0.000436663 0.002090856 -0.000500802 ------------------------------------------------------------------- Cartesian Forces: Max 0.013394963 RMS 0.004262326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008995703 RMS 0.003050937 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 --- -0.03123 0.00571 0.00878 0.01776 0.01874 Eigenvalues --- 0.02242 0.03415 0.04577 0.04780 0.05583 Eigenvalues --- 0.05689 0.05924 0.06239 0.06661 0.07521 Eigenvalues --- 0.07713 0.07722 0.07859 0.07998 0.08206 Eigenvalues --- 0.08319 0.09707 0.11387 0.12800 0.15820 Eigenvalues --- 0.15860 0.17700 0.23715 0.34335 0.34342 Eigenvalues --- 0.34431 0.34436 0.34440 0.34443 0.34530 Eigenvalues --- 0.34536 0.34598 0.34926 0.38827 0.39732 Eigenvalues --- 0.41522 0.440341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D20 D25 A18 1 0.62439 -0.60081 0.13979 -0.13922 -0.13190 D21 A25 D22 D14 D41 1 0.12768 -0.12599 -0.12200 -0.11852 0.11787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.60094 -0.60081 -0.00073 -0.03123 2 R2 -0.00440 -0.00543 0.00004 0.00571 3 R3 -0.00541 -0.00581 -0.01842 0.00878 4 R4 -0.06330 0.08448 0.00081 0.01776 5 R5 -0.00391 0.00151 0.00149 0.01874 6 R6 -0.00529 0.00199 -0.00368 0.02242 7 R7 -0.04175 0.08343 0.00064 0.03415 8 R8 0.02187 -0.07028 -0.00289 0.04577 9 R9 -0.00045 0.00310 0.00963 0.04780 10 R10 0.00086 -0.00599 0.00061 0.05583 11 R11 0.00083 -0.00413 0.00010 0.05689 12 R12 -0.53458 0.62439 0.00053 0.05924 13 R13 0.03991 -0.07749 0.00024 0.06239 14 R14 -0.00044 0.00542 -0.00316 0.06661 15 R15 0.00082 0.00077 0.00393 0.07521 16 R16 0.00048 0.00184 0.00312 0.07713 17 A1 0.01809 -0.01618 0.00018 0.07722 18 A2 0.03035 -0.02508 -0.00013 0.07859 19 A3 -0.07281 0.10365 -0.00107 0.07998 20 A4 -0.09115 0.03125 -0.00148 0.08206 21 A5 0.05151 -0.02677 -0.00076 0.08319 22 A6 0.05231 -0.03019 -0.00023 0.09707 23 A7 -0.03217 -0.00149 -0.00881 0.11387 24 A8 -0.02575 -0.00296 -0.00164 0.12800 25 A9 -0.07160 0.10435 0.00011 0.15820 26 A10 0.01965 -0.00928 0.00021 0.15860 27 A11 0.01866 -0.01979 -0.00073 0.17700 28 A12 0.02595 -0.02144 0.00401 0.23715 29 A13 -0.00576 -0.00944 -0.00109 0.34335 30 A14 0.00696 0.00500 -0.00048 0.34342 31 A15 -0.00584 0.00652 -0.00155 0.34431 32 A16 0.01703 0.00344 -0.00061 0.34436 33 A17 0.02590 0.01304 -0.00006 0.34440 34 A18 0.15980 -0.13190 -0.00057 0.34443 35 A19 -0.11152 0.03707 -0.00070 0.34530 36 A20 0.02510 -0.00363 0.00004 0.34536 37 A21 -0.00769 0.00077 -0.00005 0.34598 38 A22 -0.00141 -0.00726 -0.00033 0.34926 39 A23 0.00653 0.00316 -0.00171 0.38827 40 A24 -0.00789 0.00538 -0.00345 0.39732 41 A25 0.12834 -0.12599 -0.00625 0.41522 42 A26 -0.00680 0.00813 -0.01286 0.44034 43 A27 -0.04113 0.01340 0.000001000.00000 44 A28 -0.00783 0.01169 0.000001000.00000 45 A29 -0.00644 0.01848 0.000001000.00000 46 A30 -0.01062 0.00195 0.000001000.00000 47 D1 -0.03944 0.01697 0.000001000.00000 48 D2 -0.04003 0.00511 0.000001000.00000 49 D3 -0.03541 0.00986 0.000001000.00000 50 D4 0.04330 -0.00504 0.000001000.00000 51 D5 0.04272 -0.01690 0.000001000.00000 52 D6 0.04733 -0.01215 0.000001000.00000 53 D7 0.00061 0.00856 0.000001000.00000 54 D8 0.00003 -0.00330 0.000001000.00000 55 D9 0.00464 0.00145 0.000001000.00000 56 D10 0.13266 -0.08691 0.000001000.00000 57 D11 0.09495 -0.06962 0.000001000.00000 58 D12 0.11616 -0.04596 0.000001000.00000 59 D13 0.07845 -0.02867 0.000001000.00000 60 D14 0.13567 -0.11852 0.000001000.00000 61 D15 0.09796 -0.10123 0.000001000.00000 62 D16 -0.11764 0.08308 0.000001000.00000 63 D17 -0.09187 0.07096 0.000001000.00000 64 D18 -0.04127 0.02672 0.000001000.00000 65 D19 -0.01550 0.01461 0.000001000.00000 66 D20 -0.18734 0.13979 0.000001000.00000 67 D21 -0.16158 0.12768 0.000001000.00000 68 D22 0.11856 -0.12200 0.000001000.00000 69 D23 -0.10838 0.04399 0.000001000.00000 70 D24 -0.01541 -0.03433 0.000001000.00000 71 D25 0.15538 -0.13922 0.000001000.00000 72 D26 -0.07156 0.02677 0.000001000.00000 73 D27 0.02141 -0.05155 0.000001000.00000 74 D28 0.00393 -0.00288 0.000001000.00000 75 D29 0.01131 -0.00600 0.000001000.00000 76 D30 -0.00966 0.00067 0.000001000.00000 77 D31 -0.05024 0.02172 0.000001000.00000 78 D32 -0.04287 0.01860 0.000001000.00000 79 D33 -0.06384 0.02527 0.000001000.00000 80 D34 0.06194 -0.01633 0.000001000.00000 81 D35 0.06931 -0.01945 0.000001000.00000 82 D36 0.04834 -0.01278 0.000001000.00000 83 D37 0.00834 0.03965 0.000001000.00000 84 D38 -0.06118 0.10591 0.000001000.00000 85 D39 0.03658 -0.01819 0.000001000.00000 86 D40 -0.01644 0.05161 0.000001000.00000 87 D41 -0.08596 0.11787 0.000001000.00000 88 D42 0.01180 -0.00623 0.000001000.00000 RFO step: Lambda0=1.682769412D-05 Lambda=-1.68608790D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.06398665 RMS(Int)= 0.00182886 Iteration 2 RMS(Cart)= 0.00236448 RMS(Int)= 0.00073631 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00073631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10184 -0.00476 0.00000 -0.19552 -0.19552 4.90632 R2 2.05618 -0.00052 0.00000 -0.00179 -0.00179 2.05438 R3 2.05435 -0.00106 0.00000 -0.00274 -0.00274 2.05161 R4 2.63176 -0.00900 0.00000 -0.00887 -0.00890 2.62286 R5 2.05813 -0.00061 0.00000 -0.00261 -0.00261 2.05552 R6 2.05557 -0.00104 0.00000 -0.00310 -0.00310 2.05247 R7 2.63519 -0.00845 0.00000 -0.01202 -0.01199 2.62321 R8 2.61649 -0.00384 0.00000 -0.00350 -0.00360 2.61289 R9 2.06099 -0.00055 0.00000 -0.00057 -0.00057 2.06042 R10 2.05423 -0.00073 0.00000 -0.00247 -0.00247 2.05176 R11 2.05721 -0.00064 0.00000 -0.00221 -0.00221 2.05500 R12 5.07903 -0.00285 0.00000 -0.13307 -0.13307 4.94596 R13 2.61832 -0.00552 0.00000 -0.00474 -0.00464 2.61368 R14 2.06104 -0.00052 0.00000 -0.00067 -0.00067 2.06037 R15 2.05337 -0.00117 0.00000 -0.00209 -0.00209 2.05128 R16 2.05602 -0.00081 0.00000 -0.00138 -0.00138 2.05463 A1 1.73309 -0.00571 0.00000 -0.05856 -0.05859 1.67450 A2 1.72578 -0.00055 0.00000 -0.02789 -0.02784 1.69794 A3 1.58448 0.00323 0.00000 0.05172 0.05166 1.63614 A4 1.99031 0.00271 0.00000 0.02308 0.02171 2.01202 A5 2.10980 -0.00080 0.00000 -0.00703 -0.00614 2.10365 A6 2.12255 -0.00094 0.00000 -0.00500 -0.00482 2.11773 A7 1.79747 -0.00704 0.00000 -0.08215 -0.08268 1.71479 A8 1.79159 -0.00247 0.00000 -0.05577 -0.05644 1.73514 A9 1.56923 0.00353 0.00000 0.05537 0.05571 1.62494 A10 1.98526 0.00292 0.00000 0.02491 0.02056 2.00582 A11 2.08553 0.00001 0.00000 0.00832 0.00903 2.09456 A12 2.10275 -0.00017 0.00000 0.00571 0.00625 2.10900 A13 2.17386 0.00155 0.00000 -0.00197 -0.00206 2.17180 A14 2.04699 -0.00084 0.00000 -0.00082 -0.00118 2.04581 A15 2.05307 -0.00107 0.00000 -0.00264 -0.00300 2.05007 A16 2.12431 -0.00091 0.00000 -0.00486 -0.00477 2.11955 A17 2.10987 -0.00076 0.00000 -0.00461 -0.00416 2.10571 A18 1.59277 0.00289 0.00000 0.03770 0.03760 1.63037 A19 1.98282 0.00294 0.00000 0.02657 0.02516 2.00798 A20 1.73437 -0.00085 0.00000 -0.02625 -0.02619 1.70818 A21 1.73133 -0.00575 0.00000 -0.06041 -0.06047 1.67087 A22 2.17896 0.00170 0.00000 -0.00335 -0.00399 2.17497 A23 2.04792 -0.00100 0.00000 -0.00177 -0.00208 2.04583 A24 2.04904 -0.00105 0.00000 -0.00081 -0.00110 2.04794 A25 1.56975 0.00317 0.00000 0.04615 0.04622 1.61597 A26 1.67545 0.00047 0.00000 -0.00901 -0.00915 1.66630 A27 1.73088 -0.00527 0.00000 -0.05355 -0.05372 1.67716 A28 2.11403 -0.00018 0.00000 0.00174 0.00167 2.11570 A29 2.10312 -0.00016 0.00000 -0.00024 0.00040 2.10352 A30 2.02719 0.00077 0.00000 0.00283 0.00215 2.02934 D1 -0.01072 0.00085 0.00000 0.01273 0.01180 0.00108 D2 2.05540 0.00042 0.00000 -0.01258 -0.01036 2.04504 D3 -2.11074 0.00083 0.00000 0.00031 0.00122 -2.10952 D4 -2.04083 -0.00038 0.00000 0.01081 0.00865 -2.03218 D5 0.02529 -0.00081 0.00000 -0.01450 -0.01351 0.01178 D6 2.14234 -0.00039 0.00000 -0.00162 -0.00193 2.14040 D7 2.10974 0.00001 0.00000 0.00911 0.00740 2.11714 D8 -2.10733 -0.00041 0.00000 -0.01621 -0.01477 -2.12209 D9 0.00972 0.00000 0.00000 -0.00332 -0.00318 0.00653 D10 -1.54073 0.00609 0.00000 0.08309 0.08321 -1.45752 D11 1.45116 0.00307 0.00000 0.03933 0.03936 1.49052 D12 0.22783 0.00126 0.00000 0.04515 0.04515 0.27298 D13 -3.06347 -0.00176 0.00000 0.00139 0.00130 -3.06217 D14 2.98080 0.00483 0.00000 0.08415 0.08431 3.06511 D15 -0.31049 0.00181 0.00000 0.04039 0.04046 -0.27003 D16 1.56707 -0.00601 0.00000 -0.09306 -0.09299 1.47408 D17 -1.44149 -0.00274 0.00000 -0.03893 -0.03888 -1.48036 D18 -0.26397 0.00009 0.00000 -0.03152 -0.03131 -0.29528 D19 3.01066 0.00335 0.00000 0.02262 0.02280 3.03346 D20 -2.88934 -0.00679 0.00000 -0.12379 -0.12390 -3.01324 D21 0.38529 -0.00352 0.00000 -0.06966 -0.06978 0.31551 D22 -2.96830 -0.00535 0.00000 -0.09714 -0.09729 -3.06558 D23 -0.23402 -0.00096 0.00000 -0.04084 -0.04079 -0.27482 D24 1.53757 -0.00604 0.00000 -0.08926 -0.08934 1.44824 D25 0.32348 -0.00233 0.00000 -0.05338 -0.05348 0.26999 D26 3.05775 0.00206 0.00000 0.00292 0.00301 3.06076 D27 -1.45384 -0.00303 0.00000 -0.04550 -0.04553 -1.49937 D28 0.00517 0.00004 0.00000 0.00089 0.00064 0.00581 D29 2.12240 0.00028 0.00000 0.00772 0.00759 2.12999 D30 -2.10540 0.00011 0.00000 -0.00241 -0.00190 -2.10730 D31 -2.13197 0.00048 0.00000 0.00139 0.00157 -2.13040 D32 -0.01474 0.00071 0.00000 0.00822 0.00852 -0.00621 D33 2.04064 0.00055 0.00000 -0.00191 -0.00096 2.03968 D34 2.12717 -0.00087 0.00000 -0.00372 -0.00461 2.12255 D35 -2.03879 -0.00063 0.00000 0.00311 0.00234 -2.03645 D36 0.01659 -0.00080 0.00000 -0.00701 -0.00715 0.00945 D37 -1.57482 0.00644 0.00000 0.09905 0.09918 -1.47564 D38 3.01586 0.00398 0.00000 0.08140 0.08140 3.09727 D39 0.18142 0.00218 0.00000 0.06425 0.06432 0.24574 D40 1.43366 0.00317 0.00000 0.04482 0.04493 1.47859 D41 -0.25884 0.00072 0.00000 0.02717 0.02716 -0.23168 D42 -3.09328 -0.00108 0.00000 0.01002 0.01007 -3.08321 Item Value Threshold Converged? Maximum Force 0.008996 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.252392 0.001800 NO RMS Displacement 0.064104 0.001200 NO Predicted change in Energy=-8.519197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336134 1.207787 0.063854 2 6 0 -1.152307 -1.381960 0.048078 3 1 0 -1.526221 1.300616 1.130206 4 1 0 -2.212516 1.287468 -0.571971 5 1 0 -1.323708 -1.557067 1.107853 6 1 0 -1.994501 -1.615962 -0.596597 7 6 0 -0.057337 1.392504 -0.443084 8 6 0 1.094556 1.391836 0.321735 9 1 0 0.058671 1.362200 -1.526800 10 1 0 2.064363 1.610327 -0.114822 11 1 0 1.042189 1.496515 1.402876 12 6 0 0.142541 -1.362315 -0.451838 13 6 0 1.280883 -1.218811 0.320526 14 1 0 0.258453 -1.286899 -1.533336 15 1 0 2.270488 -1.251755 -0.124317 16 1 0 1.234329 -1.338355 1.400196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.596311 0.000000 3 H 1.087133 2.916681 0.000000 4 H 1.085665 2.938426 1.835370 0.000000 5 H 2.955420 1.087734 2.864938 3.420990 0.000000 6 H 2.973753 1.086118 3.421632 2.911708 1.832643 7 C 1.387958 3.022888 2.154370 2.161583 3.564979 8 C 2.451251 3.580116 2.744161 3.427292 3.893843 9 H 2.121203 3.387790 3.094408 2.464868 4.168272 10 H 3.428898 4.396281 3.812913 4.313342 4.796493 11 H 2.744588 3.864830 2.590262 3.812720 3.874129 12 C 3.009625 1.388140 3.518357 3.547123 2.149523 13 C 3.578133 2.453825 3.857840 4.391107 2.741932 14 H 3.364102 2.121356 4.120043 3.695576 3.090647 15 H 4.369494 3.429607 4.743778 5.171593 3.811785 16 H 3.856932 2.743384 3.828537 4.760791 2.583960 6 7 8 9 10 6 H 0.000000 7 C 3.581486 0.000000 8 C 4.408226 1.382681 0.000000 9 H 3.735003 1.090328 2.119203 0.000000 10 H 5.207248 2.157965 1.085747 2.465371 0.000000 11 H 4.786115 2.151127 1.087458 3.093276 1.833357 12 C 2.156906 2.762075 3.014979 2.930113 3.555782 13 C 3.424468 3.031979 2.617288 3.401182 2.967726 14 H 2.462025 2.909910 3.363923 2.656631 3.696947 15 H 4.306487 3.537299 2.927516 3.700251 2.869511 16 H 3.806519 3.538880 2.938802 4.152406 3.417450 11 12 13 14 15 11 H 0.000000 12 C 3.524520 0.000000 13 C 2.932823 1.383098 0.000000 14 H 4.121041 1.090303 2.118207 0.000000 15 H 3.375503 2.155842 1.085491 2.456594 0.000000 16 H 2.841375 2.150024 1.087265 3.092020 1.845336 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 1.283159 -1.239041 -0.201328 2 6 0 -1.313015 -1.215316 -0.188938 3 1 0 1.389921 -1.307252 -1.281054 4 1 0 1.414875 -2.172325 0.337466 5 1 0 -1.474845 -1.281934 -1.262501 6 1 0 -1.496506 -2.134643 0.359534 7 6 0 1.388058 -0.013415 0.441528 8 6 0 1.318637 1.211945 -0.195244 9 1 0 1.348199 -0.016795 1.531123 10 1 0 1.476329 2.140572 0.344784 11 1 0 1.428829 1.282710 -1.274789 12 6 0 -1.373843 0.016987 0.447192 13 6 0 -1.298517 1.238452 -0.197254 14 1 0 -1.308171 0.020161 1.535510 15 1 0 -1.393018 2.170592 0.350902 16 1 0 -1.412485 1.301234 -1.276705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3573880 3.0472096 2.0615289 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6115082099 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000179 0.000509 -0.000873 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529522659 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0105 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 0.000457952 -0.007854580 -0.001347026 2 6 0.000375153 0.004075399 -0.001180040 3 1 0.001196421 -0.002027584 0.000282449 4 1 0.001025772 -0.001538490 -0.001024425 5 1 0.000495177 0.003689445 0.000531202 6 1 0.000268477 0.003554167 -0.001047858 7 6 -0.002325088 0.008399692 0.004139518 8 6 0.001304494 -0.004180261 -0.000262378 9 1 -0.000071780 0.002729688 -0.000079771 10 1 -0.000401672 -0.002275217 -0.001489279 11 1 -0.001133168 -0.002609263 -0.000005963 12 6 0.000401325 -0.009263033 0.004275513 13 6 -0.001169045 0.007570412 -0.002350430 14 1 0.000309689 -0.002570515 -0.000192115 15 1 -0.000525668 0.000630416 -0.000082492 16 1 -0.000208041 0.001669722 -0.000166904 ------------------------------------------------------------------- Cartesian Forces: Max 0.009263033 RMS 0.003007189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760787 RMS 0.002031498 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 --- -0.03134 0.00566 0.00710 0.01727 0.01881 Eigenvalues --- 0.02262 0.03518 0.04709 0.04992 0.05504 Eigenvalues --- 0.05701 0.05994 0.06347 0.06575 0.07532 Eigenvalues --- 0.07733 0.07859 0.07895 0.07986 0.08262 Eigenvalues --- 0.08488 0.09377 0.11398 0.13299 0.15706 Eigenvalues --- 0.15731 0.18002 0.23853 0.34335 0.34342 Eigenvalues --- 0.34432 0.34436 0.34440 0.34442 0.34530 Eigenvalues --- 0.34536 0.34598 0.34931 0.38778 0.39750 Eigenvalues --- 0.41538 0.440781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D20 A18 1 0.62083 -0.61004 0.14110 -0.13173 0.12732 D22 D21 A25 D41 D14 1 0.12602 -0.12291 0.12035 -0.11926 0.11450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.55926 0.62083 -0.00094 -0.03134 2 R2 -0.00472 0.00544 -0.00039 0.00566 3 R3 -0.00589 0.00583 -0.01527 0.00710 4 R4 -0.06346 -0.08473 0.00042 0.01727 5 R5 -0.00438 -0.00142 -0.00104 0.01881 6 R6 -0.00585 -0.00191 -0.00233 0.02262 7 R7 -0.04471 -0.08341 0.00042 0.03518 8 R8 0.02183 0.06979 -0.00252 0.04709 9 R9 -0.00056 -0.00311 0.00548 0.04992 10 R10 0.00038 0.00603 0.00048 0.05504 11 R11 0.00040 0.00418 -0.00012 0.05701 12 R12 -0.55659 -0.61004 0.00049 0.05994 13 R13 0.03781 0.07719 0.00032 0.06347 14 R14 -0.00057 -0.00542 -0.00255 0.06575 15 R15 0.00041 -0.00074 -0.00051 0.07532 16 R16 0.00021 -0.00181 0.00126 0.07733 17 A1 0.00814 0.01911 0.00055 0.07859 18 A2 0.02538 0.02378 -0.00044 0.07895 19 A3 -0.06297 -0.10807 0.00046 0.07986 20 A4 -0.08642 -0.03195 -0.00111 0.08262 21 A5 0.04782 0.02577 -0.00005 0.08488 22 A6 0.04992 0.02977 -0.00002 0.09377 23 A7 -0.04719 0.00827 0.00688 0.11398 24 A8 -0.03686 0.00569 -0.00083 0.13299 25 A9 -0.05931 -0.10842 0.00015 0.15706 26 A10 0.01753 0.00604 0.00023 0.15731 27 A11 0.01632 0.01576 -0.00051 0.18002 28 A12 0.02460 0.01805 0.00210 0.23853 29 A13 -0.00902 0.01107 -0.00032 0.34335 30 A14 0.00717 -0.00593 -0.00016 0.34342 31 A15 -0.00536 -0.00744 -0.00049 0.34432 32 A16 0.01730 -0.00075 -0.00028 0.34436 33 A17 0.02958 -0.00946 0.00002 0.34440 34 A18 0.16519 0.12732 -0.00030 0.34442 35 A19 -0.10519 -0.03625 -0.00017 0.34530 36 A20 0.02163 0.00332 0.00004 0.34536 37 A21 -0.01733 0.00349 -0.00004 0.34598 38 A22 -0.00494 0.00883 -0.00003 0.34931 39 A23 0.00656 -0.00405 -0.00083 0.38778 40 A24 -0.00712 -0.00604 -0.00012 0.39750 41 A25 0.13606 0.12035 -0.00183 0.41538 42 A26 -0.00877 -0.00834 -0.00417 0.44078 43 A27 -0.05150 -0.00859 0.000001000.00000 44 A28 -0.00804 -0.01141 0.000001000.00000 45 A29 -0.00340 -0.01703 0.000001000.00000 46 A30 -0.01114 -0.00163 0.000001000.00000 47 D1 -0.03793 -0.01743 0.000001000.00000 48 D2 -0.04106 -0.00755 0.000001000.00000 49 D3 -0.03556 -0.01292 0.000001000.00000 50 D4 0.04442 0.00729 0.000001000.00000 51 D5 0.04129 0.01716 0.000001000.00000 52 D6 0.04679 0.01180 0.000001000.00000 53 D7 0.00159 -0.00605 0.000001000.00000 54 D8 -0.00155 0.00383 0.000001000.00000 55 D9 0.00395 -0.00154 0.000001000.00000 56 D10 0.14657 0.07978 0.000001000.00000 57 D11 0.10151 0.06458 0.000001000.00000 58 D12 0.12554 0.04064 0.000001000.00000 59 D13 0.08048 0.02544 0.000001000.00000 60 D14 0.14715 0.11450 0.000001000.00000 61 D15 0.10210 0.09929 0.000001000.00000 62 D16 -0.13404 -0.07417 0.000001000.00000 63 D17 -0.09812 -0.06535 0.000001000.00000 64 D18 -0.04615 -0.02148 0.000001000.00000 65 D19 -0.01024 -0.01266 0.000001000.00000 66 D20 -0.20987 -0.13173 0.000001000.00000 67 D21 -0.17396 -0.12291 0.000001000.00000 68 D22 0.10200 0.12602 0.000001000.00000 69 D23 -0.11655 -0.03885 0.000001000.00000 70 D24 -0.03185 0.04129 0.000001000.00000 71 D25 0.14589 0.14110 0.000001000.00000 72 D26 -0.07266 -0.02378 0.000001000.00000 73 D27 0.01204 0.05637 0.000001000.00000 74 D28 0.00402 0.00295 0.000001000.00000 75 D29 0.01403 0.00739 0.000001000.00000 76 D30 -0.00717 0.00292 0.000001000.00000 77 D31 -0.05038 -0.02247 0.000001000.00000 78 D32 -0.04037 -0.01803 0.000001000.00000 79 D33 -0.06157 -0.02250 0.000001000.00000 80 D34 0.05713 0.01339 0.000001000.00000 81 D35 0.06714 0.01783 0.000001000.00000 82 D36 0.04593 0.01336 0.000001000.00000 83 D37 0.02737 -0.04752 0.000001000.00000 84 D38 -0.04540 -0.11063 0.000001000.00000 85 D39 0.04880 0.01273 0.000001000.00000 86 D40 -0.00725 -0.05615 0.000001000.00000 87 D41 -0.08002 -0.11926 0.000001000.00000 88 D42 0.01418 0.00410 0.000001000.00000 RFO step: Lambda0=2.831429643D-05 Lambda=-1.29784290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.06024429 RMS(Int)= 0.00154627 Iteration 2 RMS(Cart)= 0.00217690 RMS(Int)= 0.00041628 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00041627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.90632 -0.00576 0.00000 -0.18244 -0.18242 4.72389 R2 2.05438 -0.00011 0.00000 -0.00035 -0.00035 2.05403 R3 2.05161 -0.00034 0.00000 -0.00070 -0.00070 2.05091 R4 2.62286 -0.00243 0.00000 -0.00214 -0.00217 2.62069 R5 2.05552 -0.00016 0.00000 -0.00131 -0.00131 2.05421 R6 2.05247 -0.00035 0.00000 -0.00147 -0.00147 2.05100 R7 2.62321 -0.00180 0.00000 -0.00306 -0.00302 2.62018 R8 2.61289 -0.00127 0.00000 0.00310 0.00301 2.61590 R9 2.06042 0.00000 0.00000 0.00016 0.00016 2.06058 R10 2.05176 -0.00022 0.00000 -0.00081 -0.00081 2.05095 R11 2.05500 -0.00020 0.00000 -0.00085 -0.00085 2.05414 R12 4.94596 -0.00358 0.00000 -0.17655 -0.17657 4.76939 R13 2.61368 -0.00226 0.00000 0.00283 0.00291 2.61659 R14 2.06037 0.00005 0.00000 0.00007 0.00007 2.06044 R15 2.05128 -0.00046 0.00000 -0.00078 -0.00078 2.05050 R16 2.05463 -0.00034 0.00000 -0.00066 -0.00066 2.05397 A1 1.67450 -0.00440 0.00000 -0.05436 -0.05430 1.62019 A2 1.69794 0.00056 0.00000 -0.00540 -0.00534 1.69260 A3 1.63614 0.00254 0.00000 0.04414 0.04387 1.68001 A4 2.01202 0.00118 0.00000 0.00827 0.00773 2.01975 A5 2.10365 -0.00021 0.00000 -0.00241 -0.00166 2.10199 A6 2.11773 -0.00059 0.00000 -0.00160 -0.00184 2.11589 A7 1.71479 -0.00533 0.00000 -0.07370 -0.07380 1.64099 A8 1.73514 -0.00066 0.00000 -0.02683 -0.02710 1.70805 A9 1.62494 0.00289 0.00000 0.04936 0.04932 1.67426 A10 2.00582 0.00142 0.00000 0.01259 0.01052 2.01634 A11 2.09456 0.00004 0.00000 0.00418 0.00488 2.09944 A12 2.10900 -0.00029 0.00000 0.00265 0.00286 2.11185 A13 2.17180 0.00056 0.00000 -0.00177 -0.00183 2.16997 A14 2.04581 -0.00032 0.00000 -0.00088 -0.00111 2.04470 A15 2.05007 -0.00056 0.00000 -0.00291 -0.00314 2.04693 A16 2.11955 -0.00055 0.00000 -0.00284 -0.00303 2.11651 A17 2.10571 -0.00026 0.00000 -0.00307 -0.00236 2.10335 A18 1.63037 0.00228 0.00000 0.04322 0.04288 1.67324 A19 2.00798 0.00138 0.00000 0.01160 0.01100 2.01898 A20 1.70818 0.00031 0.00000 -0.00515 -0.00504 1.70314 A21 1.67087 -0.00451 0.00000 -0.05821 -0.05811 1.61275 A22 2.17497 0.00062 0.00000 -0.00344 -0.00390 2.17107 A23 2.04583 -0.00036 0.00000 -0.00087 -0.00100 2.04483 A24 2.04794 -0.00059 0.00000 -0.00192 -0.00202 2.04592 A25 1.61597 0.00229 0.00000 0.04810 0.04792 1.66389 A26 1.66630 0.00138 0.00000 0.01001 0.00995 1.67626 A27 1.67716 -0.00435 0.00000 -0.05568 -0.05567 1.62149 A28 2.11570 -0.00025 0.00000 -0.00009 -0.00071 2.11499 A29 2.10352 0.00005 0.00000 -0.00131 -0.00060 2.10292 A30 2.02934 0.00036 0.00000 0.00011 0.00000 2.02935 D1 0.00108 0.00026 0.00000 0.00378 0.00325 0.00433 D2 2.04504 0.00019 0.00000 -0.00893 -0.00782 2.03722 D3 -2.10952 0.00044 0.00000 0.00062 0.00132 -2.10821 D4 -2.03218 -0.00019 0.00000 0.00687 0.00582 -2.02635 D5 0.01178 -0.00026 0.00000 -0.00584 -0.00524 0.00654 D6 2.14040 -0.00001 0.00000 0.00371 0.00389 2.14430 D7 2.11714 -0.00016 0.00000 0.00086 -0.00026 2.11688 D8 -2.12209 -0.00023 0.00000 -0.01185 -0.01132 -2.13341 D9 0.00653 0.00002 0.00000 -0.00229 -0.00219 0.00434 D10 -1.45752 0.00477 0.00000 0.08439 0.08453 -1.37299 D11 1.49052 0.00275 0.00000 0.04968 0.04972 1.54024 D12 0.27298 0.00112 0.00000 0.04713 0.04716 0.32014 D13 -3.06217 -0.00089 0.00000 0.01242 0.01236 -3.04981 D14 3.06511 0.00260 0.00000 0.06316 0.06328 3.12839 D15 -0.27003 0.00059 0.00000 0.02845 0.02847 -0.24156 D16 1.47408 -0.00477 0.00000 -0.09171 -0.09172 1.38236 D17 -1.48036 -0.00260 0.00000 -0.05156 -0.05154 -1.53190 D18 -0.29528 -0.00028 0.00000 -0.03601 -0.03595 -0.33123 D19 3.03346 0.00189 0.00000 0.00414 0.00423 3.03769 D20 -3.01324 -0.00380 0.00000 -0.09203 -0.09204 -3.10527 D21 0.31551 -0.00163 0.00000 -0.05188 -0.05186 0.26365 D22 -3.06558 -0.00304 0.00000 -0.06315 -0.06328 -3.12886 D23 -0.27482 -0.00082 0.00000 -0.04160 -0.04159 -0.31640 D24 1.44824 -0.00475 0.00000 -0.08399 -0.08409 1.36415 D25 0.26999 -0.00105 0.00000 -0.02857 -0.02864 0.24135 D26 3.06076 0.00118 0.00000 -0.00702 -0.00695 3.05381 D27 -1.49937 -0.00276 0.00000 -0.04941 -0.04945 -1.54882 D28 0.00581 0.00004 0.00000 0.00050 0.00023 0.00604 D29 2.12999 0.00026 0.00000 0.00829 0.00871 2.13871 D30 -2.10730 0.00015 0.00000 0.00105 0.00157 -2.10572 D31 -2.13040 0.00009 0.00000 -0.00449 -0.00486 -2.13526 D32 -0.00621 0.00031 0.00000 0.00330 0.00362 -0.00259 D33 2.03968 0.00020 0.00000 -0.00394 -0.00352 2.03616 D34 2.12255 -0.00046 0.00000 -0.00358 -0.00450 2.11805 D35 -2.03645 -0.00024 0.00000 0.00421 0.00398 -2.03247 D36 0.00945 -0.00035 0.00000 -0.00304 -0.00316 0.00628 D37 -1.47564 0.00521 0.00000 0.09321 0.09331 -1.38233 D38 3.09727 0.00221 0.00000 0.05170 0.05173 -3.13419 D39 0.24574 0.00152 0.00000 0.05697 0.05701 0.30275 D40 1.47859 0.00307 0.00000 0.05312 0.05321 1.53181 D41 -0.23168 0.00006 0.00000 0.01160 0.01163 -0.22005 D42 -3.08321 -0.00063 0.00000 0.01688 0.01691 -3.06630 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.002031 0.000300 NO Maximum Displacement 0.233663 0.001800 NO RMS Displacement 0.060255 0.001200 NO Predicted change in Energy=-6.065960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333565 1.156649 0.060315 2 6 0 -1.149879 -1.336316 0.043841 3 1 0 -1.523311 1.189412 1.130071 4 1 0 -2.209861 1.228518 -0.575927 5 1 0 -1.334475 -1.433418 1.110684 6 1 0 -1.999707 -1.543587 -0.598652 7 6 0 -0.062536 1.405153 -0.435643 8 6 0 1.095624 1.346900 0.320327 9 1 0 0.049612 1.445425 -1.519523 10 1 0 2.065230 1.562570 -0.117010 11 1 0 1.048929 1.387163 1.405584 12 6 0 0.145461 -1.381212 -0.448674 13 6 0 1.280589 -1.170160 0.315634 14 1 0 0.266282 -1.379073 -1.532295 15 1 0 2.270861 -1.211098 -0.126049 16 1 0 1.234496 -1.230796 1.399877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.499777 0.000000 3 H 1.086947 2.774644 0.000000 4 H 1.085295 2.843598 1.839378 0.000000 5 H 2.794946 1.087041 2.629691 3.270605 0.000000 6 H 2.858192 1.085342 3.268750 2.780153 1.837526 7 C 1.386811 2.987954 2.152177 2.159140 3.473678 8 C 2.450461 3.509754 2.745780 3.426882 3.776270 9 H 2.119543 3.408954 3.091922 2.458179 4.137804 10 H 3.427540 4.332014 3.817340 4.312610 4.694803 11 H 2.745754 3.755854 2.594501 3.817234 3.704492 12 C 2.981162 1.386540 3.447513 3.517731 2.150473 13 C 3.508992 2.451256 3.754030 4.328022 2.745900 14 H 3.394968 2.119327 4.109496 3.720948 3.090423 15 H 4.316578 3.427245 4.662191 5.121620 3.818034 16 H 3.753566 2.745035 3.679090 4.670720 2.593126 6 7 8 9 10 6 H 0.000000 7 C 3.531893 0.000000 8 C 4.333649 1.384276 0.000000 9 H 3.739239 1.090411 2.118702 0.000000 10 H 5.138474 2.157243 1.085318 2.458349 0.000000 11 H 4.679791 2.150766 1.087007 3.091647 1.839002 12 C 2.156527 2.794148 2.989443 3.024199 3.530066 13 C 3.425743 3.000106 2.523850 3.424089 2.875874 14 H 2.456311 3.010428 3.398668 2.832824 3.727266 15 H 4.309485 3.519284 2.850225 3.732670 2.781295 16 H 3.814712 3.464051 2.798075 4.133885 3.285416 11 12 13 14 15 11 H 0.000000 12 C 3.452307 0.000000 13 C 2.789543 1.384639 0.000000 14 H 4.110441 1.090339 2.118327 0.000000 15 H 3.254224 2.156467 1.085080 2.454400 0.000000 16 H 2.624533 2.150759 1.086915 3.091449 1.844692 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 1.241369 -1.232003 -0.196663 2 6 0 -1.258358 -1.219089 -0.187598 3 1 0 1.290745 -1.302239 -1.280214 4 1 0 1.370376 -2.165184 0.342221 5 1 0 -1.338907 -1.293257 -1.269110 6 1 0 -1.409665 -2.145448 0.357317 7 6 0 1.401150 -0.008301 0.436004 8 6 0 1.266994 1.218319 -0.191392 9 1 0 1.429864 -0.011652 1.526031 10 1 0 1.414713 2.147191 0.350171 11 1 0 1.314184 1.292151 -1.274861 12 6 0 -1.392937 0.009387 0.441075 13 6 0 -1.256817 1.232158 -0.194163 14 1 0 -1.402855 0.012103 1.531365 15 1 0 -1.366532 2.163816 0.351156 16 1 0 -1.310336 1.299697 -1.277656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3664645 3.1684843 2.1151035 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1688109497 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000251 0.000654 -0.002700 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535463874 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0105 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 0.000426236 -0.009041789 -0.000620985 2 6 -0.000798719 0.007124704 -0.000542390 3 1 0.000530763 -0.000896900 -0.000053219 4 1 0.000518919 0.000273382 -0.000404869 5 1 0.000338498 0.001741715 0.000155496 6 1 0.000298637 0.000674262 -0.000541517 7 6 -0.000374958 0.007214142 0.002844277 8 6 -0.000013028 -0.006272093 -0.000668694 9 1 -0.000056088 0.001889813 -0.000074414 10 1 -0.000319012 -0.000344515 -0.000647536 11 1 -0.000433268 -0.001180668 -0.000151160 12 6 0.001714280 -0.007415046 0.003148550 13 6 -0.001845642 0.007935379 -0.002131751 14 1 0.000232956 -0.001847702 -0.000147281 15 1 -0.000190585 -0.000688431 0.000030952 16 1 -0.000028990 0.000833746 -0.000195459 ------------------------------------------------------------------- Cartesian Forces: Max 0.009041789 RMS 0.002846773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004957680 RMS 0.001498063 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 --- -0.03122 0.00565 0.00777 0.01657 0.01886 Eigenvalues --- 0.02264 0.03616 0.04849 0.05226 0.05401 Eigenvalues --- 0.05715 0.06012 0.06330 0.06486 0.07301 Eigenvalues --- 0.07801 0.07968 0.08028 0.08054 0.08268 Eigenvalues --- 0.08699 0.09072 0.11547 0.13880 0.15598 Eigenvalues --- 0.15613 0.18336 0.23973 0.34335 0.34342 Eigenvalues --- 0.34432 0.34436 0.34440 0.34442 0.34530 Eigenvalues --- 0.34536 0.34598 0.34936 0.38705 0.39753 Eigenvalues --- 0.41534 0.440871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 D20 1 0.63408 -0.60068 0.14233 0.12809 -0.12599 A18 D41 D21 A25 D38 1 0.12406 -0.12029 -0.11839 0.11637 -0.11290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.51470 0.63408 -0.00114 -0.03122 2 R2 -0.00465 0.00544 -0.00014 0.00565 3 R3 -0.00585 0.00585 -0.01187 0.00777 4 R4 -0.06183 -0.08456 0.00018 0.01657 5 R5 -0.00450 -0.00135 -0.00061 0.01886 6 R6 -0.00596 -0.00182 -0.00118 0.02264 7 R7 -0.04447 -0.08304 0.00026 0.03616 8 R8 0.02243 0.06933 -0.00149 0.04849 9 R9 -0.00051 -0.00305 0.00252 0.05226 10 R10 0.00025 0.00607 0.00047 0.05401 11 R11 0.00027 0.00421 -0.00011 0.05715 12 R12 -0.57753 -0.60068 -0.00042 0.06012 13 R13 0.03719 0.07674 0.00023 0.06330 14 R14 -0.00054 -0.00534 0.00186 0.06486 15 R15 0.00029 -0.00072 -0.00021 0.07301 16 R16 0.00011 -0.00180 -0.00014 0.07801 17 A1 0.00121 0.02073 -0.00052 0.07968 18 A2 0.02660 0.02286 -0.00011 0.08028 19 A3 -0.05364 -0.11066 0.00007 0.08054 20 A4 -0.08681 -0.03193 0.00077 0.08268 21 A5 0.04595 0.02503 0.00000 0.08699 22 A6 0.04922 0.02966 0.00005 0.09072 23 A7 -0.05852 0.01218 0.00560 0.11547 24 A8 -0.04102 0.00794 -0.00053 0.13880 25 A9 -0.04943 -0.11066 0.00018 0.15598 26 A10 0.01418 0.00419 -0.00008 0.15613 27 A11 0.01414 0.01309 -0.00015 0.18336 28 A12 0.02426 0.01621 -0.00006 0.23973 29 A13 -0.01153 0.01215 -0.00022 0.34335 30 A14 0.00701 -0.00659 -0.00003 0.34342 31 A15 -0.00493 -0.00809 -0.00010 0.34432 32 A16 0.01528 -0.00034 -0.00012 0.34436 33 A17 0.03339 -0.00746 -0.00005 0.34440 34 A18 0.16863 0.12406 -0.00023 0.34442 35 A19 -0.10388 -0.03580 -0.00014 0.34530 36 A20 0.02340 0.00295 -0.00008 0.34536 37 A21 -0.02554 0.00552 -0.00002 0.34598 38 A22 -0.00813 0.00968 0.00021 0.34936 39 A23 0.00662 -0.00458 -0.00082 0.38705 40 A24 -0.00638 -0.00636 0.00103 0.39753 41 A25 0.14117 0.11637 -0.00023 0.41534 42 A26 -0.00635 -0.00771 -0.00250 0.44087 43 A27 -0.06024 -0.00616 0.000001000.00000 44 A28 -0.01036 -0.01218 0.000001000.00000 45 A29 -0.00083 -0.01624 0.000001000.00000 46 A30 -0.01177 -0.00197 0.000001000.00000 47 D1 -0.03926 -0.01740 0.000001000.00000 48 D2 -0.04191 -0.00965 0.000001000.00000 49 D3 -0.03691 -0.01669 0.000001000.00000 50 D4 0.04550 0.00899 0.000001000.00000 51 D5 0.04285 0.01674 0.000001000.00000 52 D6 0.04785 0.00970 0.000001000.00000 53 D7 0.00088 -0.00245 0.000001000.00000 54 D8 -0.00178 0.00530 0.000001000.00000 55 D9 0.00322 -0.00174 0.000001000.00000 56 D10 0.15760 0.07498 0.000001000.00000 57 D11 0.10786 0.06058 0.000001000.00000 58 D12 0.13494 0.03690 0.000001000.00000 59 D13 0.08520 0.02250 0.000001000.00000 60 D14 0.14845 0.11173 0.000001000.00000 61 D15 0.09871 0.09732 0.000001000.00000 62 D16 -0.14642 -0.06858 0.000001000.00000 63 D17 -0.10437 -0.06098 0.000001000.00000 64 D18 -0.05051 -0.01839 0.000001000.00000 65 D19 -0.00847 -0.01079 0.000001000.00000 66 D20 -0.22102 -0.12599 0.000001000.00000 67 D21 -0.17898 -0.11839 0.000001000.00000 68 D22 0.09357 0.12809 0.000001000.00000 69 D23 -0.12440 -0.03556 0.000001000.00000 70 D24 -0.04684 0.04462 0.000001000.00000 71 D25 0.14193 0.14233 0.000001000.00000 72 D26 -0.07603 -0.02132 0.000001000.00000 73 D27 0.00153 0.05886 0.000001000.00000 74 D28 0.00377 0.00312 0.000001000.00000 75 D29 0.01802 0.01071 0.000001000.00000 76 D30 -0.00327 0.00697 0.000001000.00000 77 D31 -0.05463 -0.02495 0.000001000.00000 78 D32 -0.04037 -0.01736 0.000001000.00000 79 D33 -0.06167 -0.02110 0.000001000.00000 80 D34 0.05251 0.01012 0.000001000.00000 81 D35 0.06676 0.01771 0.000001000.00000 82 D36 0.04547 0.01398 0.000001000.00000 83 D37 0.04346 -0.05097 0.000001000.00000 84 D38 -0.03614 -0.11290 0.000001000.00000 85 D39 0.05791 0.00940 0.000001000.00000 86 D40 0.00294 -0.05836 0.000001000.00000 87 D41 -0.07666 -0.12029 0.000001000.00000 88 D42 0.01739 0.00201 0.000001000.00000 RFO step: Lambda0=4.166566298D-05 Lambda=-8.96346206D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.05519676 RMS(Int)= 0.00140484 Iteration 2 RMS(Cart)= 0.00199564 RMS(Int)= 0.00032971 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00032970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72389 -0.00496 0.00000 -0.17965 -0.17964 4.54425 R2 2.05403 -0.00017 0.00000 -0.00060 -0.00060 2.05344 R3 2.05091 -0.00016 0.00000 -0.00025 -0.00025 2.05066 R4 2.62069 -0.00071 0.00000 -0.00110 -0.00112 2.61957 R5 2.05421 -0.00006 0.00000 -0.00095 -0.00095 2.05326 R6 2.05100 -0.00004 0.00000 -0.00052 -0.00052 2.05048 R7 2.62018 -0.00022 0.00000 -0.00132 -0.00129 2.61889 R8 2.61590 -0.00141 0.00000 0.00161 0.00154 2.61744 R9 2.06058 0.00014 0.00000 0.00046 0.00046 2.06104 R10 2.05095 -0.00009 0.00000 -0.00036 -0.00036 2.05059 R11 2.05414 -0.00017 0.00000 -0.00083 -0.00083 2.05332 R12 4.76939 -0.00340 0.00000 -0.19186 -0.19187 4.57751 R13 2.61659 -0.00209 0.00000 0.00116 0.00122 2.61781 R14 2.06044 0.00017 0.00000 0.00034 0.00034 2.06079 R15 2.05050 -0.00016 0.00000 -0.00018 -0.00018 2.05033 R16 2.05397 -0.00024 0.00000 -0.00076 -0.00076 2.05321 A1 1.62019 -0.00305 0.00000 -0.04635 -0.04623 1.57396 A2 1.69260 0.00119 0.00000 0.01252 0.01251 1.70512 A3 1.68001 0.00202 0.00000 0.04231 0.04205 1.72207 A4 2.01975 0.00054 0.00000 0.00170 0.00171 2.02146 A5 2.10199 -0.00007 0.00000 -0.00250 -0.00188 2.10011 A6 2.11589 -0.00056 0.00000 -0.00273 -0.00343 2.11246 A7 1.64099 -0.00356 0.00000 -0.06062 -0.06053 1.58046 A8 1.70805 0.00065 0.00000 -0.00149 -0.00170 1.70634 A9 1.67426 0.00218 0.00000 0.04715 0.04701 1.72127 A10 2.01634 0.00064 0.00000 0.00427 0.00375 2.02009 A11 2.09944 -0.00002 0.00000 0.00019 0.00091 2.10035 A12 2.11185 -0.00042 0.00000 -0.00028 -0.00053 2.11133 A13 2.16997 -0.00064 0.00000 -0.00709 -0.00718 2.16279 A14 2.04470 0.00025 0.00000 0.00096 0.00072 2.04542 A15 2.04693 0.00011 0.00000 -0.00066 -0.00090 2.04603 A16 2.11651 -0.00048 0.00000 -0.00350 -0.00414 2.11237 A17 2.10335 -0.00007 0.00000 -0.00317 -0.00250 2.10084 A18 1.67324 0.00181 0.00000 0.04493 0.04462 1.71787 A19 2.01898 0.00061 0.00000 0.00380 0.00376 2.02273 A20 1.70314 0.00095 0.00000 0.01061 0.01063 1.71377 A21 1.61275 -0.00308 0.00000 -0.04929 -0.04911 1.56364 A22 2.17107 -0.00057 0.00000 -0.00852 -0.00892 2.16216 A23 2.04483 0.00023 0.00000 0.00121 0.00106 2.04589 A24 2.04592 0.00006 0.00000 -0.00004 -0.00016 2.04576 A25 1.66389 0.00188 0.00000 0.04908 0.04892 1.71281 A26 1.67626 0.00165 0.00000 0.02426 0.02410 1.70036 A27 1.62149 -0.00316 0.00000 -0.04988 -0.04975 1.57174 A28 2.11499 -0.00034 0.00000 -0.00212 -0.00334 2.11166 A29 2.10292 0.00004 0.00000 -0.00275 -0.00215 2.10077 A30 2.02935 0.00016 0.00000 -0.00253 -0.00231 2.02704 D1 0.00433 0.00004 0.00000 0.00029 0.00003 0.00436 D2 2.03722 0.00012 0.00000 -0.00705 -0.00681 2.03042 D3 -2.10821 0.00033 0.00000 0.00318 0.00378 -2.10442 D4 -2.02635 -0.00015 0.00000 0.00458 0.00437 -2.02198 D5 0.00654 -0.00007 0.00000 -0.00276 -0.00246 0.00408 D6 2.14430 0.00014 0.00000 0.00748 0.00813 2.15242 D7 2.11688 -0.00026 0.00000 -0.00433 -0.00507 2.11181 D8 -2.13341 -0.00018 0.00000 -0.01167 -0.01191 -2.14532 D9 0.00434 0.00003 0.00000 -0.00143 -0.00132 0.00302 D10 -1.37299 0.00361 0.00000 0.08514 0.08521 -1.28778 D11 1.54024 0.00218 0.00000 0.04973 0.04974 1.58998 D12 0.32014 0.00125 0.00000 0.05587 0.05590 0.37604 D13 -3.04981 -0.00019 0.00000 0.02046 0.02042 -3.02939 D14 3.12839 0.00103 0.00000 0.04363 0.04373 -3.11106 D15 -0.24156 -0.00040 0.00000 0.00821 0.00826 -0.23330 D16 1.38236 -0.00367 0.00000 -0.09140 -0.09136 1.29101 D17 -1.53190 -0.00218 0.00000 -0.05293 -0.05289 -1.58479 D18 -0.33123 -0.00081 0.00000 -0.04883 -0.04881 -0.38004 D19 3.03769 0.00068 0.00000 -0.01036 -0.01034 3.02735 D20 -3.10527 -0.00160 0.00000 -0.06307 -0.06302 3.11489 D21 0.26365 -0.00012 0.00000 -0.02459 -0.02455 0.23910 D22 -3.12886 -0.00141 0.00000 -0.04212 -0.04221 3.11211 D23 -0.31640 -0.00107 0.00000 -0.05174 -0.05172 -0.36812 D24 1.36415 -0.00360 0.00000 -0.08293 -0.08297 1.28118 D25 0.24135 0.00000 0.00000 -0.00685 -0.00692 0.23444 D26 3.05381 0.00034 0.00000 -0.01647 -0.01643 3.03739 D27 -1.54882 -0.00219 0.00000 -0.04767 -0.04768 -1.59650 D28 0.00604 -0.00002 0.00000 -0.00022 -0.00050 0.00554 D29 2.13871 0.00027 0.00000 0.01094 0.01180 2.15050 D30 -2.10572 0.00016 0.00000 0.00386 0.00437 -2.10135 D31 -2.13526 -0.00013 0.00000 -0.00889 -0.00974 -2.14500 D32 -0.00259 0.00016 0.00000 0.00226 0.00256 -0.00004 D33 2.03616 0.00005 0.00000 -0.00481 -0.00487 2.03129 D34 2.11805 -0.00034 0.00000 -0.00560 -0.00647 2.11158 D35 -2.03247 -0.00004 0.00000 0.00555 0.00582 -2.02665 D36 0.00628 -0.00016 0.00000 -0.00152 -0.00160 0.00468 D37 -1.38233 0.00394 0.00000 0.09118 0.09120 -1.29113 D38 -3.13419 0.00086 0.00000 0.03180 0.03184 -3.10235 D39 0.30275 0.00139 0.00000 0.06191 0.06190 0.36464 D40 1.53181 0.00247 0.00000 0.05284 0.05288 1.58469 D41 -0.22005 -0.00061 0.00000 -0.00655 -0.00648 -0.22653 D42 -3.06630 -0.00008 0.00000 0.02356 0.02358 -3.04273 Item Value Threshold Converged? Maximum Force 0.004958 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.208923 0.001800 NO RMS Displacement 0.055164 0.001200 NO Predicted change in Energy=-4.240196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328963 1.107704 0.056326 2 6 0 -1.147366 -1.290082 0.039085 3 1 0 -1.517603 1.089174 1.126297 4 1 0 -2.206214 1.191559 -0.576901 5 1 0 -1.339583 -1.322861 1.107984 6 1 0 -1.999768 -1.497098 -0.599606 7 6 0 -0.066777 1.416264 -0.426656 8 6 0 1.095679 1.297537 0.317036 9 1 0 0.040638 1.525942 -1.506454 10 1 0 2.063381 1.526665 -0.117189 11 1 0 1.054180 1.283048 1.402715 12 6 0 0.147559 -1.396900 -0.442942 13 6 0 1.277018 -1.117968 0.309082 14 1 0 0.273177 -1.468068 -1.523863 15 1 0 2.268447 -1.182680 -0.126893 16 1 0 1.229945 -1.126107 1.394541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.404715 0.000000 3 H 1.086631 2.641963 0.000000 4 H 1.085163 2.767515 1.839987 0.000000 5 H 2.648347 1.086538 2.418665 3.148363 0.000000 6 H 2.768613 1.085067 3.146431 2.696667 1.839039 7 C 1.386216 2.951084 2.150244 2.156446 3.387913 8 C 2.445996 3.435736 2.743641 3.422405 3.663685 9 H 2.119672 3.424915 3.090349 2.454429 4.105602 10 H 3.422518 4.274036 3.815901 4.307327 4.604456 11 H 2.742786 3.650656 2.593851 3.815418 3.550736 12 C 2.949987 1.385855 3.378734 3.501188 2.149988 13 C 3.436369 2.445437 3.653659 4.272211 2.743506 14 H 3.420300 2.119536 4.095087 3.757357 3.090097 15 H 4.268581 3.421530 4.589770 5.085481 3.816079 16 H 3.650854 2.741488 3.539555 4.589700 2.592933 6 7 8 9 10 6 H 0.000000 7 C 3.500578 0.000000 8 C 4.269896 1.385091 0.000000 9 H 3.758245 1.090656 2.119055 0.000000 10 H 5.087735 2.155349 1.085125 2.453884 0.000000 11 H 4.589673 2.149624 1.086568 3.090231 1.840637 12 C 2.155365 2.821364 2.955755 3.112153 3.510516 13 C 3.421517 2.961321 2.422315 3.437305 2.791802 14 H 2.453849 3.104642 3.422570 3.003078 3.761913 15 H 4.305808 3.506799 2.779197 3.768681 2.717113 16 H 3.813831 3.385542 2.655766 4.106530 3.164987 11 12 13 14 15 11 H 0.000000 12 C 3.377948 0.000000 13 C 2.647747 1.385287 0.000000 14 H 4.091878 1.090521 2.118951 0.000000 15 H 3.145467 2.154981 1.084986 2.452361 0.000000 16 H 2.415572 2.149705 1.086510 3.090215 1.842946 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 1.201421 -1.223070 -0.191035 2 6 0 -1.203286 -1.222266 -0.185043 3 1 0 1.202136 -1.295473 -1.275251 4 1 0 1.347766 -2.155170 0.345016 5 1 0 -1.216517 -1.299385 -1.268761 6 1 0 -1.348879 -2.151838 0.355391 7 6 0 1.412267 -0.001327 0.429032 8 6 0 1.210303 1.222906 -0.186551 9 1 0 1.508482 -0.003771 1.515433 10 1 0 1.364235 2.152120 0.352303 11 1 0 1.204099 1.298373 -1.270477 12 6 0 -1.409095 0.001313 0.432282 13 6 0 -1.212009 1.223150 -0.190046 14 1 0 -1.494584 0.003417 1.519444 15 1 0 -1.352876 2.153963 0.349340 16 1 0 -1.211465 1.293538 -1.274273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925336 3.2969552 2.1715589 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9164881996 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000098 0.000684 -0.002978 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539504567 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0103 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 -0.000078387 -0.008748043 -0.000381061 2 6 -0.001734667 0.008079683 -0.000367471 3 1 0.000128916 0.000488976 -0.000207067 4 1 0.000028204 0.001286251 0.000038533 5 1 0.000250311 -0.000232058 -0.000082345 6 1 0.000108335 -0.001139323 -0.000066029 7 6 0.000233982 0.006135729 0.001460646 8 6 0.000279172 -0.006933224 -0.000557173 9 1 -0.000079488 0.001284625 0.000061225 10 1 -0.000090699 0.000841546 -0.000011154 11 1 -0.000113939 0.000501724 -0.000213750 12 6 0.001662990 -0.005965434 0.001730166 13 6 -0.001038236 0.007489035 -0.001459263 14 1 0.000112955 -0.001292295 -0.000022913 15 1 0.000157028 -0.001331365 0.000292541 16 1 0.000173523 -0.000465829 -0.000214886 ------------------------------------------------------------------- Cartesian Forces: Max 0.008748043 RMS 0.002676970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017800 RMS 0.000984025 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 --- -0.03118 0.00566 0.00914 0.01574 0.01896 Eigenvalues --- 0.02273 0.03715 0.04944 0.05241 0.05485 Eigenvalues --- 0.05824 0.06014 0.06288 0.06433 0.07028 Eigenvalues --- 0.07774 0.08048 0.08120 0.08174 0.08273 Eigenvalues --- 0.08856 0.08998 0.11772 0.14532 0.15465 Eigenvalues --- 0.15482 0.18664 0.24039 0.34336 0.34343 Eigenvalues --- 0.34432 0.34437 0.34440 0.34443 0.34530 Eigenvalues --- 0.34537 0.34598 0.34941 0.38632 0.39735 Eigenvalues --- 0.41517 0.441241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 D20 1 0.63830 -0.59842 0.14255 0.12807 -0.12395 A18 D41 D21 A25 D38 1 0.12247 -0.12042 -0.11602 0.11462 -0.11270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.45974 0.63830 -0.00067 -0.03118 2 R2 -0.00427 0.00539 -0.00012 0.00566 3 R3 -0.00525 0.00589 -0.00795 0.00914 4 R4 -0.05126 -0.08413 0.00008 0.01574 5 R5 -0.00417 -0.00136 0.00034 0.01896 6 R6 -0.00540 -0.00175 -0.00059 0.02273 7 R7 -0.04383 -0.08248 -0.00014 0.03715 8 R8 0.02771 0.06928 -0.00043 0.04944 9 R9 -0.00036 -0.00301 0.00013 0.05241 10 R10 0.00033 0.00611 -0.00017 0.05485 11 R11 0.00027 0.00418 0.00019 0.05824 12 R12 -0.56748 -0.59842 -0.00039 0.06014 13 R13 0.02736 0.07680 0.00047 0.06288 14 R14 -0.00041 -0.00528 0.00051 0.06433 15 R15 0.00042 -0.00066 -0.00011 0.07028 16 R16 0.00012 -0.00182 -0.00079 0.07774 17 A1 -0.00016 0.02144 0.00023 0.08048 18 A2 -0.03349 0.02216 -0.00023 0.08120 19 A3 -0.04444 -0.11159 -0.00009 0.08174 20 A4 -0.08509 -0.03112 -0.00093 0.08273 21 A5 0.04993 0.02457 -0.00010 0.08856 22 A6 0.05990 0.03019 -0.00006 0.08998 23 A7 -0.06137 0.01365 0.00400 0.11772 24 A8 -0.04100 0.00915 -0.00034 0.14532 25 A9 -0.03346 -0.11104 0.00006 0.15465 26 A10 0.01171 0.00365 0.00008 0.15482 27 A11 0.01497 0.01179 0.00013 0.18664 28 A12 0.01927 0.01614 -0.00041 0.24039 29 A13 -0.01345 0.01297 -0.00014 0.34336 30 A14 0.00953 -0.00719 0.00016 0.34343 31 A15 -0.01506 -0.00872 0.00009 0.34432 32 A16 0.01176 -0.00178 0.00003 0.34437 33 A17 0.03553 -0.00723 -0.00022 0.34440 34 A18 0.18090 0.12247 -0.00019 0.34443 35 A19 -0.10843 -0.03598 -0.00005 0.34530 36 A20 0.02577 0.00243 -0.00024 0.34537 37 A21 -0.03153 0.00647 -0.00004 0.34598 38 A22 -0.00688 0.01013 -0.00004 0.34941 39 A23 0.00393 -0.00507 -0.00024 0.38632 40 A24 -0.00640 -0.00659 0.00119 0.39735 41 A25 0.12920 0.11462 0.00063 0.41517 42 A26 0.00377 -0.00706 0.00026 0.44124 43 A27 -0.05947 -0.00518 0.000001000.00000 44 A28 -0.01460 -0.01390 0.000001000.00000 45 A29 0.00162 -0.01646 0.000001000.00000 46 A30 -0.01204 -0.00319 0.000001000.00000 47 D1 -0.04471 -0.01720 0.000001000.00000 48 D2 -0.04564 -0.01065 0.000001000.00000 49 D3 -0.04533 -0.02037 0.000001000.00000 50 D4 0.04372 0.00948 0.000001000.00000 51 D5 0.04279 0.01602 0.000001000.00000 52 D6 0.04310 0.00630 0.000001000.00000 53 D7 0.00180 0.00107 0.000001000.00000 54 D8 0.00086 0.00762 0.000001000.00000 55 D9 0.00118 -0.00210 0.000001000.00000 56 D10 0.18354 0.07343 0.000001000.00000 57 D11 0.09670 0.05875 0.000001000.00000 58 D12 0.16699 0.03662 0.000001000.00000 59 D13 0.08014 0.02193 0.000001000.00000 60 D14 0.23464 0.11095 0.000001000.00000 61 D15 0.14779 0.09626 0.000001000.00000 62 D16 -0.14070 -0.06684 0.000001000.00000 63 D17 -0.09835 -0.05891 0.000001000.00000 64 D18 -0.05139 -0.01839 0.000001000.00000 65 D19 -0.00904 -0.01046 0.000001000.00000 66 D20 -0.20624 -0.12395 0.000001000.00000 67 D21 -0.16389 -0.11602 0.000001000.00000 68 D22 0.08126 0.12807 0.000001000.00000 69 D23 -0.15161 -0.03498 0.000001000.00000 70 D24 -0.07331 0.04463 0.000001000.00000 71 D25 0.16472 0.14255 0.000001000.00000 72 D26 -0.06815 -0.02051 0.000001000.00000 73 D27 0.01014 0.05911 0.000001000.00000 74 D28 0.00577 0.00322 0.000001000.00000 75 D29 0.02354 0.01535 0.000001000.00000 76 D30 0.00294 0.01091 0.000001000.00000 77 D31 -0.06220 -0.02853 0.000001000.00000 78 D32 -0.04443 -0.01640 0.000001000.00000 79 D33 -0.06503 -0.02084 0.000001000.00000 80 D34 0.05089 0.00672 0.000001000.00000 81 D35 0.06866 0.01885 0.000001000.00000 82 D36 0.04806 0.01441 0.000001000.00000 83 D37 0.05235 -0.05040 0.000001000.00000 84 D38 -0.03231 -0.11270 0.000001000.00000 85 D39 0.06033 0.00913 0.000001000.00000 86 D40 0.01145 -0.05812 0.000001000.00000 87 D41 -0.07321 -0.12042 0.000001000.00000 88 D42 0.01943 0.00141 0.000001000.00000 RFO step: Lambda0=1.459376767D-05 Lambda=-4.74661642D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.04849621 RMS(Int)= 0.00143299 Iteration 2 RMS(Cart)= 0.00188865 RMS(Int)= 0.00045544 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00045543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54425 -0.00302 0.00000 -0.18637 -0.18637 4.35788 R2 2.05344 -0.00023 0.00000 -0.00112 -0.00112 2.05232 R3 2.05066 0.00005 0.00000 0.00055 0.00055 2.05121 R4 2.61957 0.00083 0.00000 0.00351 0.00349 2.62306 R5 2.05326 -0.00012 0.00000 -0.00117 -0.00117 2.05209 R6 2.05048 0.00017 0.00000 0.00052 0.00052 2.05100 R7 2.61889 0.00118 0.00000 0.00379 0.00380 2.62269 R8 2.61744 -0.00019 0.00000 0.00399 0.00393 2.62137 R9 2.06104 0.00006 0.00000 0.00054 0.00054 2.06158 R10 2.05059 0.00010 0.00000 0.00049 0.00049 2.05108 R11 2.05332 -0.00022 0.00000 -0.00124 -0.00124 2.05208 R12 4.57751 -0.00213 0.00000 -0.19284 -0.19284 4.38467 R13 2.61781 -0.00048 0.00000 0.00420 0.00426 2.62208 R14 2.06079 0.00012 0.00000 0.00064 0.00064 2.06143 R15 2.05033 0.00011 0.00000 0.00078 0.00078 2.05111 R16 2.05321 -0.00022 0.00000 -0.00108 -0.00108 2.05213 A1 1.57396 -0.00138 0.00000 -0.03075 -0.03048 1.54349 A2 1.70512 0.00132 0.00000 0.02900 0.02892 1.73404 A3 1.72207 0.00141 0.00000 0.04404 0.04372 1.76578 A4 2.02146 0.00017 0.00000 -0.00429 -0.00422 2.01723 A5 2.10011 -0.00018 0.00000 -0.00643 -0.00617 2.09393 A6 2.11246 -0.00046 0.00000 -0.00427 -0.00574 2.10672 A7 1.58046 -0.00152 0.00000 -0.03998 -0.03967 1.54080 A8 1.70634 0.00132 0.00000 0.02214 0.02188 1.72822 A9 1.72127 0.00133 0.00000 0.04770 0.04742 1.76869 A10 2.02009 0.00020 0.00000 -0.00315 -0.00303 2.01706 A11 2.10035 -0.00020 0.00000 -0.00567 -0.00527 2.09508 A12 2.11133 -0.00040 0.00000 -0.00241 -0.00355 2.10778 A13 2.16279 -0.00084 0.00000 -0.01093 -0.01108 2.15171 A14 2.04542 0.00032 0.00000 0.00167 0.00141 2.04683 A15 2.04603 0.00031 0.00000 0.00078 0.00051 2.04654 A16 2.11237 -0.00037 0.00000 -0.00410 -0.00539 2.10698 A17 2.10084 -0.00013 0.00000 -0.00622 -0.00597 2.09488 A18 1.71787 0.00122 0.00000 0.04512 0.04478 1.76265 A19 2.02273 0.00013 0.00000 -0.00332 -0.00327 2.01946 A20 1.71377 0.00114 0.00000 0.02501 0.02491 1.73868 A21 1.56364 -0.00130 0.00000 -0.03118 -0.03087 1.53277 A22 2.16216 -0.00076 0.00000 -0.01208 -0.01246 2.14969 A23 2.04589 0.00028 0.00000 0.00175 0.00157 2.04746 A24 2.04576 0.00026 0.00000 0.00151 0.00136 2.04712 A25 1.71281 0.00133 0.00000 0.04905 0.04878 1.76159 A26 1.70036 0.00147 0.00000 0.03712 0.03684 1.73720 A27 1.57174 -0.00148 0.00000 -0.03427 -0.03395 1.53779 A28 2.11166 -0.00027 0.00000 -0.00322 -0.00520 2.10646 A29 2.10077 -0.00013 0.00000 -0.00661 -0.00645 2.09432 A30 2.02704 -0.00004 0.00000 -0.00741 -0.00731 2.01973 D1 0.00436 -0.00002 0.00000 -0.00158 -0.00165 0.00271 D2 2.03042 0.00004 0.00000 -0.00931 -0.00971 2.02070 D3 -2.10442 0.00032 0.00000 0.00662 0.00723 -2.09719 D4 -2.02198 -0.00008 0.00000 0.00541 0.00581 -2.01616 D5 0.00408 -0.00001 0.00000 -0.00232 -0.00225 0.00182 D6 2.15242 0.00027 0.00000 0.01361 0.01469 2.16711 D7 2.11181 -0.00032 0.00000 -0.00946 -0.01002 2.10179 D8 -2.14532 -0.00025 0.00000 -0.01720 -0.01808 -2.16341 D9 0.00302 0.00002 0.00000 -0.00127 -0.00114 0.00188 D10 -1.28778 0.00230 0.00000 0.08656 0.08662 -1.20116 D11 1.58998 0.00140 0.00000 0.04887 0.04889 1.63887 D12 0.37604 0.00148 0.00000 0.07554 0.07546 0.45150 D13 -3.02939 0.00058 0.00000 0.03785 0.03773 -2.99165 D14 -3.11106 -0.00009 0.00000 0.02376 0.02395 -3.08711 D15 -0.23330 -0.00099 0.00000 -0.01393 -0.01378 -0.24708 D16 1.29101 -0.00237 0.00000 -0.09174 -0.09169 1.19932 D17 -1.58479 -0.00149 0.00000 -0.05298 -0.05296 -1.63775 D18 -0.38004 -0.00134 0.00000 -0.07225 -0.07215 -0.45218 D19 3.02735 -0.00045 0.00000 -0.03349 -0.03341 2.99394 D20 3.11489 -0.00004 0.00000 -0.03432 -0.03436 3.08054 D21 0.23910 0.00085 0.00000 0.00443 0.00437 0.24347 D22 3.11211 -0.00023 0.00000 -0.02582 -0.02598 3.08613 D23 -0.36812 -0.00147 0.00000 -0.07383 -0.07373 -0.44185 D24 1.28118 -0.00230 0.00000 -0.08463 -0.08464 1.19653 D25 0.23444 0.00067 0.00000 0.01176 0.01162 0.24606 D26 3.03739 -0.00058 0.00000 -0.03625 -0.03613 3.00126 D27 -1.59650 -0.00140 0.00000 -0.04705 -0.04704 -1.64354 D28 0.00554 -0.00007 0.00000 -0.00147 -0.00175 0.00379 D29 2.15050 0.00034 0.00000 0.01678 0.01794 2.16844 D30 -2.10135 0.00019 0.00000 0.00672 0.00719 -2.09416 D31 -2.14500 -0.00033 0.00000 -0.01611 -0.01730 -2.16230 D32 -0.00004 0.00009 0.00000 0.00214 0.00239 0.00235 D33 2.03129 -0.00007 0.00000 -0.00792 -0.00835 2.02294 D34 2.11158 -0.00033 0.00000 -0.00943 -0.01021 2.10136 D35 -2.02665 0.00009 0.00000 0.00882 0.00948 -2.01717 D36 0.00468 -0.00007 0.00000 -0.00124 -0.00127 0.00341 D37 -1.29113 0.00247 0.00000 0.09234 0.09234 -1.19878 D38 -3.10235 -0.00009 0.00000 0.01657 0.01672 -3.08562 D39 0.36464 0.00150 0.00000 0.08024 0.08011 0.44476 D40 1.58469 0.00159 0.00000 0.05362 0.05365 1.63834 D41 -0.22653 -0.00097 0.00000 -0.02214 -0.02197 -0.24850 D42 -3.04273 0.00062 0.00000 0.04152 0.04142 -3.00131 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.172131 0.001800 NO RMS Displacement 0.048397 0.001200 NO Predicted change in Energy=-2.552044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323873 1.058003 0.050071 2 6 0 -1.146700 -1.241204 0.032438 3 1 0 -1.511488 1.005608 1.118498 4 1 0 -2.203777 1.171925 -0.575228 5 1 0 -1.341951 -1.231773 1.100615 6 1 0 -1.999563 -1.472755 -0.597621 7 6 0 -0.070017 1.427947 -0.416522 8 6 0 1.096822 1.247976 0.311720 9 1 0 0.032160 1.606093 -1.487959 10 1 0 2.061431 1.505570 -0.113996 11 1 0 1.058562 1.198179 1.395816 12 6 0 0.148740 -1.411475 -0.435557 13 6 0 1.273241 -1.065547 0.300042 14 1 0 0.278181 -1.555737 -1.509060 15 1 0 2.266566 -1.167957 -0.125292 16 1 0 1.225416 -1.038726 1.384595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306091 0.000000 3 H 1.086038 2.522055 0.000000 4 H 1.085453 2.703676 1.837289 0.000000 5 H 2.519334 1.085917 2.243866 3.054334 0.000000 6 H 2.698295 1.085341 3.053778 2.652647 1.836990 7 C 1.388064 2.912933 2.147671 2.154917 3.315664 8 C 2.442195 3.362649 2.740969 3.418540 3.566388 9 H 2.122443 3.436337 3.088210 2.453771 4.079507 10 H 3.418701 4.225910 3.812446 4.303028 4.533358 11 H 2.739831 3.559856 2.592131 3.811635 3.428450 12 C 2.915947 1.387868 3.318694 3.496827 2.148087 13 C 3.364068 2.441021 3.565707 4.226350 2.740033 14 H 3.439347 2.122601 4.082580 3.804248 3.088719 15 H 4.228109 3.417693 4.532668 5.065714 3.811603 16 H 3.560352 2.737931 3.426478 4.526285 2.590229 6 7 8 9 10 6 H 0.000000 7 C 3.488555 0.000000 8 C 4.221004 1.387170 0.000000 9 H 3.794720 1.090941 2.121461 0.000000 10 H 5.059247 2.154209 1.085384 2.452717 0.000000 11 H 4.523252 2.147336 1.085913 3.088050 1.838415 12 C 2.155279 2.847900 2.920610 3.197945 3.502990 13 C 3.418021 2.921527 2.320269 3.445996 2.720903 14 H 2.454735 3.196444 3.441834 3.171457 3.807596 15 H 4.303005 3.504733 2.719561 3.813762 2.681409 16 H 3.810256 3.317627 2.529151 4.082952 3.068899 11 12 13 14 15 11 H 0.000000 12 C 3.315418 0.000000 13 C 2.524136 1.387543 0.000000 14 H 4.078156 1.090860 2.122094 0.000000 15 H 3.061314 2.154240 1.085398 2.453337 0.000000 16 H 2.243148 2.147354 1.085939 3.088333 1.838601 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 1.158399 -1.216205 -0.183884 2 6 0 -1.147674 -1.224837 -0.180960 3 1 0 1.127648 -1.290397 -1.266949 4 1 0 1.338957 -2.146917 0.344682 5 1 0 -1.116187 -1.301722 -1.263694 6 1 0 -1.313667 -2.156659 0.350188 7 6 0 1.423536 0.005010 0.420315 8 6 0 1.154690 1.225985 -0.180670 9 1 0 1.586479 0.004182 1.499019 10 1 0 1.331344 2.156101 0.350119 11 1 0 1.114615 1.301699 -1.263199 12 6 0 -1.424345 -0.005396 0.421197 13 6 0 -1.165555 1.216117 -0.183956 14 1 0 -1.584964 -0.004993 1.500167 15 1 0 -1.350041 2.146188 0.344270 16 1 0 -1.128491 1.288476 -1.266848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4224565 3.4264085 2.2248950 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6062162121 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000047 0.000652 -0.002401 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541872291 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0102 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 0.000011166 -0.006601635 -0.000486704 2 6 -0.001500917 0.006734032 -0.000488031 3 1 -0.000214691 0.001906160 -0.000098405 4 1 -0.000217208 0.001481019 0.000260710 5 1 0.000148560 -0.002022487 -0.000058741 6 1 0.000008585 -0.001794067 0.000221046 7 6 0.000407300 0.004487302 0.000653424 8 6 0.000220829 -0.005440417 -0.000700672 9 1 -0.000080020 0.000520635 0.000180463 10 1 0.000034246 0.001243375 0.000309344 11 1 0.000017485 0.002022070 -0.000037015 12 6 0.001279816 -0.004016830 0.000925613 13 6 -0.000716364 0.005094109 -0.001117729 14 1 0.000021955 -0.000559958 0.000160181 15 1 0.000249350 -0.001236112 0.000350834 16 1 0.000329909 -0.001817197 -0.000074319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006734032 RMS 0.002110290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001709445 RMS 0.000651225 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 --- -0.03119 0.00567 0.01011 0.01484 0.01912 Eigenvalues --- 0.02288 0.03818 0.04960 0.05021 0.05612 Eigenvalues --- 0.06024 0.06093 0.06306 0.06549 0.06735 Eigenvalues --- 0.07679 0.07969 0.08174 0.08303 0.08323 Eigenvalues --- 0.08824 0.09404 0.12084 0.15237 0.15302 Eigenvalues --- 0.15327 0.18996 0.24068 0.34336 0.34343 Eigenvalues --- 0.34433 0.34437 0.34440 0.34443 0.34530 Eigenvalues --- 0.34537 0.34598 0.34946 0.38571 0.39704 Eigenvalues --- 0.41488 0.441371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 D20 1 0.64170 -0.59656 0.14249 0.12784 -0.12281 A18 D41 D21 A25 A3 1 0.12066 -0.11964 -0.11440 0.11303 -0.11270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.42376 0.64170 -0.00029 -0.03119 2 R2 -0.00426 0.00539 -0.00012 0.00567 3 R3 -0.00493 0.00592 -0.00387 0.01011 4 R4 -0.04862 -0.08388 0.00004 0.01484 5 R5 -0.00416 -0.00136 0.00014 0.01912 6 R6 -0.00509 -0.00171 -0.00032 0.02288 7 R7 -0.04113 -0.08215 -0.00005 0.03818 8 R8 0.02809 0.06917 0.00036 0.04960 9 R9 -0.00026 -0.00299 -0.00011 0.05021 10 R10 0.00047 0.00615 -0.00205 0.05612 11 R11 0.00016 0.00418 0.00009 0.06024 12 R12 -0.57873 -0.59656 0.00029 0.06093 13 R13 0.02644 0.07676 -0.00016 0.06306 14 R14 -0.00028 -0.00526 0.00264 0.06549 15 R15 0.00062 -0.00062 0.00032 0.06735 16 R16 0.00003 -0.00182 0.00095 0.07679 17 A1 -0.00096 0.02284 0.00006 0.07969 18 A2 -0.02872 0.02166 -0.00027 0.08174 19 A3 -0.03753 -0.11270 0.00042 0.08303 20 A4 -0.08973 -0.02935 -0.00186 0.08323 21 A5 0.05081 0.02487 -0.00015 0.08824 22 A6 0.06204 0.03158 0.00012 0.09404 23 A7 -0.06376 0.01482 0.00165 0.12084 24 A8 -0.03562 0.00962 -0.00023 0.15237 25 A9 -0.02830 -0.11144 0.00003 0.15302 26 A10 0.01132 0.00450 0.00009 0.15327 27 A11 0.01585 0.01220 0.00030 0.18996 28 A12 0.02042 0.01797 0.00006 0.24068 29 A13 -0.01749 0.01394 -0.00001 0.34336 30 A14 0.01003 -0.00787 0.00021 0.34343 31 A15 -0.01567 -0.00945 0.00018 0.34433 32 A16 0.00450 -0.00526 0.00010 0.34437 33 A17 0.03562 -0.00895 -0.00027 0.34440 34 A18 0.18294 0.12066 -0.00011 0.34443 35 A19 -0.11360 -0.03725 0.00005 0.34530 36 A20 0.03164 0.00180 -0.00024 0.34537 37 A21 -0.03306 0.00805 -0.00002 0.34598 38 A22 -0.00893 0.01063 -0.00035 0.34946 39 A23 0.00315 -0.00562 -0.00013 0.38571 40 A24 -0.00599 -0.00686 0.00101 0.39704 41 A25 0.12992 0.11303 0.00074 0.41488 42 A26 0.00977 -0.00735 0.00103 0.44137 43 A27 -0.06006 -0.00411 0.000001000.00000 44 A28 -0.02058 -0.01683 0.000001000.00000 45 A29 0.00110 -0.01786 0.000001000.00000 46 A30 -0.01309 -0.00528 0.000001000.00000 47 D1 -0.04785 -0.01688 0.000001000.00000 48 D2 -0.04822 -0.00950 0.000001000.00000 49 D3 -0.04804 -0.02335 0.000001000.00000 50 D4 0.04476 0.00797 0.000001000.00000 51 D5 0.04440 0.01534 0.000001000.00000 52 D6 0.04457 0.00149 0.000001000.00000 53 D7 0.00077 0.00399 0.000001000.00000 54 D8 0.00040 0.01136 0.000001000.00000 55 D9 0.00058 -0.00248 0.000001000.00000 56 D10 0.19081 0.07165 0.000001000.00000 57 D11 0.09921 0.05675 0.000001000.00000 58 D12 0.17982 0.03766 0.000001000.00000 59 D13 0.08822 0.02276 0.000001000.00000 60 D14 0.22711 0.10998 0.000001000.00000 61 D15 0.13550 0.09509 0.000001000.00000 62 D16 -0.14718 -0.06503 0.000001000.00000 63 D17 -0.10144 -0.05662 0.000001000.00000 64 D18 -0.05890 -0.01910 0.000001000.00000 65 D19 -0.01317 -0.01069 0.000001000.00000 66 D20 -0.20234 -0.12281 0.000001000.00000 67 D21 -0.15661 -0.11440 0.000001000.00000 68 D22 0.08196 0.12784 0.000001000.00000 69 D23 -0.16274 -0.03439 0.000001000.00000 70 D24 -0.08499 0.04449 0.000001000.00000 71 D25 0.16943 0.14249 0.000001000.00000 72 D26 -0.07527 -0.01975 0.000001000.00000 73 D27 0.00248 0.05913 0.000001000.00000 74 D28 0.00589 0.00322 0.000001000.00000 75 D29 0.03049 0.02029 0.000001000.00000 76 D30 0.00739 0.01391 0.000001000.00000 77 D31 -0.07151 -0.03234 0.000001000.00000 78 D32 -0.04691 -0.01527 0.000001000.00000 79 D33 -0.07000 -0.02165 0.000001000.00000 80 D34 0.04817 0.00403 0.000001000.00000 81 D35 0.07277 0.02110 0.000001000.00000 82 D36 0.04967 0.01472 0.000001000.00000 83 D37 0.06223 -0.04943 0.000001000.00000 84 D38 -0.03094 -0.11143 0.000001000.00000 85 D39 0.06874 0.00854 0.000001000.00000 86 D40 0.01799 -0.05763 0.000001000.00000 87 D41 -0.07518 -0.11964 0.000001000.00000 88 D42 0.02450 0.00033 0.000001000.00000 RFO step: Lambda0=2.624697960D-06 Lambda=-1.56266803D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02411026 RMS(Int)= 0.00084914 Iteration 2 RMS(Cart)= 0.00088325 RMS(Int)= 0.00048409 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00048409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35788 -0.00046 0.00000 -0.13359 -0.13360 4.22428 R2 2.05232 -0.00015 0.00000 -0.00089 -0.00089 2.05142 R3 2.05121 0.00018 0.00000 0.00127 0.00127 2.05247 R4 2.62306 0.00115 0.00000 0.00559 0.00559 2.62865 R5 2.05209 -0.00010 0.00000 -0.00091 -0.00091 2.05118 R6 2.05100 0.00025 0.00000 0.00131 0.00131 2.05231 R7 2.62269 0.00130 0.00000 0.00590 0.00589 2.62858 R8 2.62137 0.00024 0.00000 0.00461 0.00461 2.62598 R9 2.06158 -0.00010 0.00000 0.00028 0.00028 2.06186 R10 2.05108 0.00020 0.00000 0.00125 0.00125 2.05233 R11 2.05208 -0.00013 0.00000 -0.00089 -0.00089 2.05119 R12 4.38467 0.00007 0.00000 -0.13053 -0.13051 4.25416 R13 2.62208 0.00002 0.00000 0.00444 0.00445 2.62653 R14 2.06143 -0.00008 0.00000 0.00037 0.00037 2.06180 R15 2.05111 0.00021 0.00000 0.00137 0.00137 2.05247 R16 2.05213 -0.00013 0.00000 -0.00087 -0.00087 2.05126 A1 1.54349 0.00058 0.00000 0.00819 0.00845 1.55194 A2 1.73404 0.00093 0.00000 0.03500 0.03502 1.76906 A3 1.76578 0.00058 0.00000 0.03296 0.03281 1.79859 A4 2.01723 -0.00009 0.00000 -0.01132 -0.01224 2.00500 A5 2.09393 -0.00036 0.00000 -0.01098 -0.01180 2.08213 A6 2.10672 -0.00036 0.00000 -0.00754 -0.00918 2.09754 A7 1.54080 0.00071 0.00000 0.00693 0.00727 1.54806 A8 1.72822 0.00123 0.00000 0.03680 0.03679 1.76501 A9 1.76869 0.00032 0.00000 0.03357 0.03340 1.80209 A10 2.01706 -0.00007 0.00000 -0.01022 -0.01117 2.00589 A11 2.09508 -0.00042 0.00000 -0.01224 -0.01309 2.08198 A12 2.10778 -0.00036 0.00000 -0.00739 -0.00910 2.09867 A13 2.15171 -0.00043 0.00000 -0.01050 -0.01073 2.14097 A14 2.04683 0.00011 0.00000 0.00034 0.00014 2.04698 A15 2.04654 0.00019 0.00000 0.00056 0.00034 2.04688 A16 2.10698 -0.00026 0.00000 -0.00632 -0.00771 2.09927 A17 2.09488 -0.00029 0.00000 -0.00999 -0.01078 2.08410 A18 1.76265 0.00035 0.00000 0.03144 0.03130 1.79395 A19 2.01946 -0.00016 0.00000 -0.01108 -0.01190 2.00757 A20 1.73868 0.00088 0.00000 0.03075 0.03073 1.76941 A21 1.53277 0.00069 0.00000 0.00947 0.00973 1.54249 A22 2.14969 -0.00030 0.00000 -0.01047 -0.01074 2.13895 A23 2.04746 0.00008 0.00000 0.00042 0.00026 2.04772 A24 2.04712 0.00011 0.00000 0.00089 0.00073 2.04785 A25 1.76159 0.00051 0.00000 0.03407 0.03390 1.79548 A26 1.73720 0.00082 0.00000 0.03665 0.03658 1.77378 A27 1.53779 0.00053 0.00000 0.00543 0.00573 1.54352 A28 2.10646 -0.00018 0.00000 -0.00605 -0.00779 2.09866 A29 2.09432 -0.00035 0.00000 -0.01115 -0.01195 2.08237 A30 2.01973 -0.00017 0.00000 -0.01218 -0.01306 2.00667 D1 0.00271 -0.00003 0.00000 -0.00345 -0.00345 -0.00074 D2 2.02070 0.00007 0.00000 -0.01111 -0.01145 2.00925 D3 -2.09719 0.00022 0.00000 0.00482 0.00509 -2.09210 D4 -2.01616 -0.00009 0.00000 0.00493 0.00525 -2.01092 D5 0.00182 0.00002 0.00000 -0.00273 -0.00275 -0.00093 D6 2.16711 0.00016 0.00000 0.01320 0.01379 2.18091 D7 2.10179 -0.00022 0.00000 -0.01018 -0.01040 2.09139 D8 -2.16341 -0.00012 0.00000 -0.01784 -0.01840 -2.18181 D9 0.00188 0.00003 0.00000 -0.00191 -0.00185 0.00003 D10 -1.20116 0.00072 0.00000 0.06252 0.06257 -1.13859 D11 1.63887 0.00028 0.00000 0.02571 0.02576 1.66463 D12 0.45150 0.00167 0.00000 0.08909 0.08880 0.54030 D13 -2.99165 0.00122 0.00000 0.05229 0.05199 -2.93967 D14 -3.08711 -0.00068 0.00000 -0.00023 0.00010 -3.08700 D15 -0.24708 -0.00113 0.00000 -0.03704 -0.03671 -0.28379 D16 1.19932 -0.00074 0.00000 -0.06364 -0.06367 1.13565 D17 -1.63775 -0.00036 0.00000 -0.02897 -0.02899 -1.66674 D18 -0.45218 -0.00167 0.00000 -0.08882 -0.08848 -0.54067 D19 2.99394 -0.00129 0.00000 -0.05414 -0.05381 2.94013 D20 3.08054 0.00085 0.00000 0.00184 0.00151 3.08205 D21 0.24347 0.00122 0.00000 0.03652 0.03619 0.27966 D22 3.08613 0.00047 0.00000 -0.00363 -0.00390 3.08224 D23 -0.44185 -0.00171 0.00000 -0.08808 -0.08781 -0.52966 D24 1.19653 -0.00075 0.00000 -0.06063 -0.06065 1.13589 D25 0.24606 0.00093 0.00000 0.03320 0.03295 0.27900 D26 3.00126 -0.00125 0.00000 -0.05125 -0.05097 2.95029 D27 -1.64354 -0.00029 0.00000 -0.02380 -0.02380 -1.66735 D28 0.00379 -0.00009 0.00000 -0.00323 -0.00334 0.00045 D29 2.16844 0.00017 0.00000 0.01433 0.01485 2.18330 D30 -2.09416 0.00012 0.00000 0.00452 0.00469 -2.08947 D31 -2.16230 -0.00023 0.00000 -0.01777 -0.01830 -2.18060 D32 0.00235 0.00003 0.00000 -0.00021 -0.00011 0.00224 D33 2.02294 -0.00002 0.00000 -0.01002 -0.01028 2.01266 D34 2.10136 -0.00022 0.00000 -0.00934 -0.00961 2.09175 D35 -2.01717 0.00004 0.00000 0.00822 0.00858 -2.00859 D36 0.00341 -0.00001 0.00000 -0.00159 -0.00159 0.00183 D37 -1.19878 0.00073 0.00000 0.06598 0.06602 -1.13276 D38 -3.08562 -0.00056 0.00000 -0.00008 0.00023 -3.08539 D39 0.44476 0.00157 0.00000 0.08995 0.08965 0.53440 D40 1.63834 0.00035 0.00000 0.03124 0.03127 1.66960 D41 -0.24850 -0.00094 0.00000 -0.03482 -0.03452 -0.28303 D42 -3.00131 0.00119 0.00000 0.05520 0.05490 -2.94641 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.101867 0.001800 NO RMS Displacement 0.024064 0.001200 NO Predicted change in Energy=-8.550683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319636 1.023362 0.042890 2 6 0 -1.147496 -1.205334 0.026571 3 1 0 -1.510469 0.980271 1.110682 4 1 0 -2.201340 1.174341 -0.573117 5 1 0 -1.340981 -1.203350 1.094621 6 1 0 -1.997786 -1.476702 -0.592170 7 6 0 -0.071271 1.438176 -0.409281 8 6 0 1.098317 1.214402 0.306960 9 1 0 0.028149 1.655711 -1.473831 10 1 0 2.058749 1.505901 -0.107886 11 1 0 1.059871 1.173027 1.390931 12 6 0 0.148551 -1.421718 -0.429801 13 6 0 1.270458 -1.030156 0.291183 14 1 0 0.279067 -1.609643 -1.496599 15 1 0 2.264147 -1.170626 -0.124160 16 1 0 1.225419 -1.011535 1.375567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235393 0.000000 3 H 1.085566 2.466560 0.000000 4 H 1.086123 2.670780 1.830340 0.000000 5 H 2.462690 1.085435 2.190249 3.029023 0.000000 6 H 2.667116 1.086036 3.028845 2.658914 1.830677 7 C 1.391023 2.887278 2.142721 2.152591 3.294169 8 C 2.439820 3.313219 2.739808 3.415241 3.523650 9 H 2.125284 3.437867 3.082737 2.452269 4.079913 10 H 3.416000 4.201057 3.807953 4.298224 4.510458 11 H 2.738917 3.520021 2.592747 3.806965 3.391027 12 C 2.890921 1.390984 3.300756 3.504575 2.142487 13 C 3.314690 2.438690 3.528023 4.202404 2.737722 14 H 3.443630 2.125699 4.087543 3.841328 3.082863 15 H 4.205352 3.415148 4.516516 5.063695 3.805712 16 H 3.520531 2.736435 3.394487 4.507560 2.588848 6 7 8 9 10 6 H 0.000000 7 C 3.498774 0.000000 8 C 4.199563 1.389608 0.000000 9 H 3.833242 1.091088 2.123965 0.000000 10 H 5.058253 2.152303 1.086047 2.451853 0.000000 11 H 4.505887 2.142556 1.085441 3.082903 1.831670 12 C 2.153171 2.868403 2.897241 3.251933 3.510475 13 C 3.414840 2.895436 2.251205 3.445648 2.685561 14 H 2.453512 3.254873 3.449525 3.275060 3.847389 15 H 4.298464 3.513022 2.689495 3.848309 2.684445 16 H 3.804921 3.296691 2.472422 4.082490 3.038511 11 12 13 14 15 11 H 0.000000 12 C 3.298223 0.000000 13 C 2.471398 1.389898 0.000000 14 H 4.085430 1.091058 2.124812 0.000000 15 H 3.039489 2.152258 1.086121 2.452931 0.000000 16 H 2.190880 2.141787 1.085479 3.082637 1.831241 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 1.123504 -1.215327 -0.177192 2 6 0 -1.111874 -1.223488 -0.177374 3 1 0 1.103401 -1.291992 -1.259861 4 1 0 1.340780 -2.143874 0.342666 5 1 0 -1.086836 -1.299174 -1.259878 6 1 0 -1.318112 -2.154739 0.341964 7 6 0 1.433140 0.005580 0.413110 8 6 0 1.120795 1.224492 -0.176555 9 1 0 1.634509 0.005865 1.485454 10 1 0 1.330997 2.154338 0.343733 11 1 0 1.090227 1.300721 -1.258885 12 6 0 -1.435241 -0.005908 0.412344 13 6 0 -1.130390 1.215132 -0.177524 14 1 0 -1.640524 -0.007247 1.483915 15 1 0 -1.353425 2.143580 0.340067 16 1 0 -1.100624 1.289637 -1.260033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454684 3.5073471 2.2564116 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6091580787 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000345 -0.000036 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542846793 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0102 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 -0.000466231 -0.003353759 -0.000061170 2 6 -0.001240592 0.003426817 -0.000045630 3 1 -0.000308236 0.001455565 0.000403477 4 1 -0.000181155 0.000638305 -0.000023816 5 1 -0.000125104 -0.001617569 0.000426388 6 1 -0.000083357 -0.000897679 0.000007239 7 6 0.000807839 0.001956663 -0.000521261 8 6 0.000119001 -0.001928017 -0.000352358 9 1 0.000009698 -0.000248055 0.000025149 10 1 0.000115627 0.000567430 0.000029238 11 1 0.000042817 0.001454119 0.000449126 12 6 0.001098351 -0.001475168 -0.000456880 13 6 -0.000264590 0.001329741 -0.000311706 14 1 -0.000013055 0.000285508 0.000019648 15 1 0.000204592 -0.000330143 -0.000021909 16 1 0.000284394 -0.001263759 0.000434466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426817 RMS 0.001022138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001475968 RMS 0.000482218 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 --- -0.03121 0.00568 0.00963 0.01417 0.01931 Eigenvalues --- 0.02311 0.03926 0.04766 0.05029 0.05551 Eigenvalues --- 0.06093 0.06359 0.06394 0.06502 0.06522 Eigenvalues --- 0.07554 0.07841 0.08190 0.08334 0.08376 Eigenvalues --- 0.08864 0.09760 0.12407 0.15135 0.15161 Eigenvalues --- 0.15754 0.19228 0.24066 0.34336 0.34343 Eigenvalues --- 0.34432 0.34437 0.34441 0.34443 0.34530 Eigenvalues --- 0.34537 0.34598 0.34947 0.38543 0.39673 Eigenvalues --- 0.41462 0.441331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D25 D22 D20 1 0.66113 -0.57927 0.13780 0.12820 -0.12162 A3 D21 A9 A18 D41 1 -0.11762 -0.11749 -0.11575 0.11549 -0.11374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.40062 0.66113 -0.00064 -0.03121 2 R2 -0.00423 0.00540 -0.00009 0.00568 3 R3 -0.00456 0.00577 -0.00126 0.00963 4 R4 -0.04664 -0.08445 0.00001 0.01417 5 R5 -0.00413 -0.00134 -0.00010 0.01931 6 R6 -0.00472 -0.00185 -0.00041 0.02311 7 R7 -0.03819 -0.08270 -0.00010 0.03926 8 R8 0.02818 0.06857 0.00017 0.04766 9 R9 -0.00021 -0.00301 0.00052 0.05029 10 R10 0.00070 0.00601 -0.00131 0.05551 11 R11 0.00010 0.00419 0.00157 0.06093 12 R12 -0.58235 -0.57927 0.00178 0.06359 13 R13 0.02625 0.07613 -0.00050 0.06394 14 R14 -0.00022 -0.00528 0.00173 0.06502 15 R15 0.00086 -0.00078 0.00006 0.06522 16 R16 -0.00003 -0.00181 -0.00006 0.07554 17 A1 0.00170 0.02287 0.00040 0.07841 18 A2 -0.02546 0.01831 0.00000 0.08190 19 A3 -0.03248 -0.11762 -0.00104 0.08334 20 A4 -0.09396 -0.02522 0.00046 0.08376 21 A5 0.05253 0.02760 0.00004 0.08864 22 A6 0.06387 0.03482 0.00004 0.09760 23 A7 -0.05995 0.01378 -0.00067 0.12407 24 A8 -0.02925 0.00546 -0.00004 0.15135 25 A9 -0.02605 -0.11575 -0.00002 0.15161 26 A10 0.01308 0.00824 -0.00010 0.15754 27 A11 0.01759 0.01636 0.00022 0.19228 28 A12 0.02187 0.02271 0.00049 0.24066 29 A13 -0.02187 0.01604 0.00047 0.34336 30 A14 0.01043 -0.00832 -0.00003 0.34343 31 A15 -0.01620 -0.01000 0.00055 0.34432 32 A16 -0.00387 -0.00904 0.00018 0.34437 33 A17 0.03088 -0.01144 0.00023 0.34441 34 A18 0.18430 0.11549 0.00028 0.34443 35 A19 -0.12111 -0.03813 0.00038 0.34530 36 A20 0.03612 -0.00156 0.00018 0.34537 37 A21 -0.02996 0.00776 -0.00001 0.34598 38 A22 -0.01056 0.01212 -0.00026 0.34947 39 A23 0.00224 -0.00591 0.00003 0.38543 40 A24 -0.00577 -0.00697 0.00090 0.39673 41 A25 0.12880 0.10823 0.00090 0.41462 42 A26 0.01527 -0.01237 0.00160 0.44133 43 A27 -0.05489 -0.00497 0.000001000.00000 44 A28 -0.02667 -0.01904 0.000001000.00000 45 A29 -0.00283 -0.01898 0.000001000.00000 46 A30 -0.01519 -0.00620 0.000001000.00000 47 D1 -0.05096 -0.01590 0.000001000.00000 48 D2 -0.05196 -0.00427 0.000001000.00000 49 D3 -0.05080 -0.02376 0.000001000.00000 50 D4 0.04664 0.00367 0.000001000.00000 51 D5 0.04564 0.01530 0.000001000.00000 52 D6 0.04679 -0.00420 0.000001000.00000 53 D7 0.00010 0.00536 0.000001000.00000 54 D8 -0.00090 0.01699 0.000001000.00000 55 D9 0.00026 -0.00250 0.000001000.00000 56 D10 0.19485 0.06272 0.000001000.00000 57 D11 0.09845 0.05282 0.000001000.00000 58 D12 0.19316 0.02856 0.000001000.00000 59 D13 0.09676 0.01866 0.000001000.00000 60 D14 0.21939 0.10747 0.000001000.00000 61 D15 0.12298 0.09757 0.000001000.00000 62 D16 -0.14976 -0.05614 0.000001000.00000 63 D17 -0.10129 -0.05200 0.000001000.00000 64 D18 -0.06863 -0.00912 0.000001000.00000 65 D19 -0.02016 -0.00498 0.000001000.00000 66 D20 -0.19464 -0.12162 0.000001000.00000 67 D21 -0.14617 -0.11749 0.000001000.00000 68 D22 0.08326 0.12820 0.000001000.00000 69 D23 -0.17388 -0.02221 0.000001000.00000 70 D24 -0.09226 0.05162 0.000001000.00000 71 D25 0.17483 0.13780 0.000001000.00000 72 D26 -0.08231 -0.01261 0.000001000.00000 73 D27 -0.00069 0.06122 0.000001000.00000 74 D28 0.00545 0.00354 0.000001000.00000 75 D29 0.03550 0.02183 0.000001000.00000 76 D30 0.00919 0.01360 0.000001000.00000 77 D31 -0.07988 -0.03254 0.000001000.00000 78 D32 -0.04983 -0.01425 0.000001000.00000 79 D33 -0.07614 -0.02248 0.000001000.00000 80 D34 0.04787 0.00491 0.000001000.00000 81 D35 0.07792 0.02320 0.000001000.00000 82 D36 0.05161 0.01497 0.000001000.00000 83 D37 0.06768 -0.05651 0.000001000.00000 84 D38 -0.03139 -0.10979 0.000001000.00000 85 D39 0.07753 -0.00433 0.000001000.00000 86 D40 0.02067 -0.06045 0.000001000.00000 87 D41 -0.07840 -0.11374 0.000001000.00000 88 D42 0.03052 -0.00827 0.000001000.00000 RFO step: Lambda0=1.317519714D-05 Lambda=-3.80205614D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00845354 RMS(Int)= 0.00018738 Iteration 2 RMS(Cart)= 0.00012843 RMS(Int)= 0.00013410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22428 -0.00014 0.00000 -0.02588 -0.02588 4.19840 R2 2.05142 0.00039 0.00000 0.00167 0.00167 2.05309 R3 2.05247 0.00025 0.00000 0.00141 0.00141 2.05388 R4 2.62865 0.00142 0.00000 0.00286 0.00287 2.63152 R5 2.05118 0.00044 0.00000 0.00167 0.00167 2.05285 R6 2.05231 0.00029 0.00000 0.00133 0.00133 2.05364 R7 2.62858 0.00148 0.00000 0.00323 0.00322 2.63180 R8 2.62598 0.00039 0.00000 0.00383 0.00384 2.62981 R9 2.06186 -0.00007 0.00000 -0.00032 -0.00032 2.06153 R10 2.05233 0.00024 0.00000 0.00138 0.00138 2.05371 R11 2.05119 0.00039 0.00000 0.00164 0.00164 2.05282 R12 4.25416 0.00067 0.00000 -0.05026 -0.05026 4.20390 R13 2.62653 0.00035 0.00000 0.00401 0.00400 2.63053 R14 2.06180 -0.00007 0.00000 -0.00036 -0.00036 2.06144 R15 2.05247 0.00024 0.00000 0.00113 0.00113 2.05360 R16 2.05126 0.00040 0.00000 0.00144 0.00144 2.05270 A1 1.55194 0.00114 0.00000 0.02249 0.02250 1.57444 A2 1.76906 0.00015 0.00000 0.01349 0.01353 1.78259 A3 1.79859 -0.00005 0.00000 0.00537 0.00538 1.80397 A4 2.00500 -0.00013 0.00000 -0.00841 -0.00882 1.99618 A5 2.08213 -0.00024 0.00000 -0.00463 -0.00491 2.07722 A6 2.09754 -0.00019 0.00000 -0.00604 -0.00625 2.09129 A7 1.54806 0.00131 0.00000 0.02535 0.02538 1.57344 A8 1.76501 0.00038 0.00000 0.01716 0.01721 1.78222 A9 1.80209 -0.00032 0.00000 0.00376 0.00376 1.80586 A10 2.00589 -0.00017 0.00000 -0.00754 -0.00810 1.99779 A11 2.08198 -0.00026 0.00000 -0.00619 -0.00651 2.07548 A12 2.09867 -0.00018 0.00000 -0.00732 -0.00757 2.09110 A13 2.14097 0.00013 0.00000 -0.00129 -0.00137 2.13960 A14 2.04698 -0.00010 0.00000 -0.00251 -0.00256 2.04442 A15 2.04688 -0.00006 0.00000 -0.00207 -0.00212 2.04476 A16 2.09927 -0.00013 0.00000 -0.00567 -0.00594 2.09333 A17 2.08410 -0.00017 0.00000 -0.00530 -0.00567 2.07843 A18 1.79395 -0.00028 0.00000 0.00946 0.00947 1.80342 A19 2.00757 -0.00016 0.00000 -0.00893 -0.00934 1.99823 A20 1.76941 0.00022 0.00000 0.01263 0.01268 1.78209 A21 1.54249 0.00115 0.00000 0.02203 0.02204 1.56454 A22 2.13895 0.00023 0.00000 -0.00042 -0.00049 2.13846 A23 2.04772 -0.00013 0.00000 -0.00265 -0.00270 2.04503 A24 2.04785 -0.00012 0.00000 -0.00240 -0.00244 2.04541 A25 1.79548 -0.00022 0.00000 0.00905 0.00905 1.80453 A26 1.77378 0.00001 0.00000 0.01091 0.01097 1.78475 A27 1.54352 0.00109 0.00000 0.01934 0.01935 1.56286 A28 2.09866 -0.00004 0.00000 -0.00602 -0.00624 2.09242 A29 2.08237 -0.00018 0.00000 -0.00491 -0.00520 2.07717 A30 2.00667 -0.00016 0.00000 -0.00703 -0.00735 1.99932 D1 -0.00074 0.00001 0.00000 -0.00269 -0.00273 -0.00346 D2 2.00925 0.00013 0.00000 -0.00401 -0.00391 2.00534 D3 -2.09210 -0.00003 0.00000 -0.00327 -0.00326 -2.09536 D4 -2.01092 -0.00012 0.00000 0.00012 0.00002 -2.01089 D5 -0.00093 0.00001 0.00000 -0.00119 -0.00116 -0.00209 D6 2.18091 -0.00015 0.00000 -0.00045 -0.00051 2.18039 D7 2.09139 0.00005 0.00000 -0.00111 -0.00114 2.09025 D8 -2.18181 0.00018 0.00000 -0.00242 -0.00232 -2.18413 D9 0.00003 0.00001 0.00000 -0.00168 -0.00167 -0.00165 D10 -1.13859 -0.00036 0.00000 0.01659 0.01659 -1.12200 D11 1.66463 -0.00049 0.00000 -0.00369 -0.00368 1.66095 D12 0.54030 0.00089 0.00000 0.04502 0.04494 0.58523 D13 -2.93967 0.00076 0.00000 0.02474 0.02466 -2.91501 D14 -3.08700 -0.00041 0.00000 -0.00127 -0.00119 -3.08819 D15 -0.28379 -0.00055 0.00000 -0.02154 -0.02146 -0.30525 D16 1.13565 0.00039 0.00000 -0.01415 -0.01416 1.12149 D17 -1.66674 0.00047 0.00000 0.00478 0.00477 -1.66197 D18 -0.54067 -0.00090 0.00000 -0.04456 -0.04445 -0.58512 D19 2.94013 -0.00081 0.00000 -0.02563 -0.02552 2.91461 D20 3.08205 0.00056 0.00000 0.00654 0.00643 3.08848 D21 0.27966 0.00064 0.00000 0.02547 0.02537 0.30503 D22 3.08224 0.00030 0.00000 0.00728 0.00719 3.08943 D23 -0.52966 -0.00087 0.00000 -0.04272 -0.04263 -0.57229 D24 1.13589 0.00028 0.00000 -0.01262 -0.01263 1.12325 D25 0.27900 0.00044 0.00000 0.02763 0.02755 0.30655 D26 2.95029 -0.00072 0.00000 -0.02237 -0.02227 2.92802 D27 -1.66735 0.00043 0.00000 0.00774 0.00772 -1.65963 D28 0.00045 -0.00004 0.00000 -0.00213 -0.00213 -0.00168 D29 2.18330 -0.00017 0.00000 -0.00044 -0.00048 2.18282 D30 -2.08947 -0.00010 0.00000 -0.00276 -0.00278 -2.09225 D31 -2.18060 0.00012 0.00000 -0.00498 -0.00493 -2.18553 D32 0.00224 0.00000 0.00000 -0.00329 -0.00328 -0.00103 D33 2.01266 0.00006 0.00000 -0.00560 -0.00558 2.00708 D34 2.09175 0.00004 0.00000 -0.00126 -0.00124 2.09052 D35 -2.00859 -0.00009 0.00000 0.00043 0.00041 -2.00817 D36 0.00183 -0.00002 0.00000 -0.00189 -0.00189 -0.00006 D37 -1.13276 -0.00040 0.00000 0.01344 0.01347 -1.11930 D38 -3.08539 -0.00023 0.00000 -0.00386 -0.00377 -3.08917 D39 0.53440 0.00071 0.00000 0.04019 0.04012 0.57453 D40 1.66960 -0.00048 0.00000 -0.00554 -0.00552 1.66408 D41 -0.28303 -0.00032 0.00000 -0.02284 -0.02276 -0.30579 D42 -2.94641 0.00062 0.00000 0.02122 0.02114 -2.92528 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.036932 0.001800 NO RMS Displacement 0.008471 0.001200 NO Predicted change in Energy=-1.856604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319973 1.016908 0.040948 2 6 0 -1.150118 -1.198240 0.026682 3 1 0 -1.518464 0.998777 1.108957 4 1 0 -2.199337 1.182602 -0.575937 5 1 0 -1.344374 -1.222894 1.095208 6 1 0 -1.995830 -1.487835 -0.591304 7 6 0 -0.070534 1.438318 -0.406803 8 6 0 1.100594 1.200806 0.306432 9 1 0 0.029896 1.653481 -1.471565 10 1 0 2.058435 1.506077 -0.106407 11 1 0 1.063313 1.182668 1.391948 12 6 0 0.147541 -1.421134 -0.427165 13 6 0 1.270690 -1.017221 0.289144 14 1 0 0.277050 -1.606879 -1.494275 15 1 0 2.262560 -1.169323 -0.128008 16 1 0 1.232300 -1.019984 1.374705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221696 0.000000 3 H 1.086449 2.476667 0.000000 4 H 1.086868 2.670658 1.826539 0.000000 5 H 2.475636 1.086320 2.228524 3.051245 0.000000 6 H 2.670254 1.086739 3.049919 2.678224 1.827269 7 C 1.392539 2.881813 2.141780 2.150767 3.310703 8 C 2.442017 3.301422 2.746694 3.415912 3.531907 9 H 2.124868 3.430669 3.079796 2.448133 4.092735 10 H 3.416817 4.198316 3.811649 4.295779 4.524409 11 H 2.744582 3.525897 2.603742 3.810177 3.416393 12 C 2.883881 1.392687 3.315300 3.508476 2.140731 13 C 3.303152 2.441714 3.537757 4.198652 2.744195 14 H 3.433896 2.125348 4.097576 3.841489 3.079266 15 H 4.200320 3.416304 4.530660 5.063666 3.809081 16 H 3.527312 2.743147 3.422385 4.520234 2.599719 6 7 8 9 10 6 H 0.000000 7 C 3.507589 0.000000 8 C 4.197924 1.391638 0.000000 9 H 3.840090 1.090917 2.124284 0.000000 10 H 5.063171 2.151124 1.086777 2.449563 0.000000 11 H 4.519207 2.141604 1.086307 3.080474 1.827546 12 C 2.150681 2.867828 2.884622 3.249287 3.510408 13 C 3.415673 2.883209 2.224607 3.431081 2.672833 14 H 2.448573 3.252174 3.435676 3.269793 3.845778 15 H 4.295344 3.510106 2.675148 3.841635 2.683263 16 H 3.808530 3.303693 2.467886 4.085883 3.042560 11 12 13 14 15 11 H 0.000000 12 C 3.305691 0.000000 13 C 2.469553 1.392017 0.000000 14 H 4.090240 1.090869 2.124995 0.000000 15 H 3.046362 2.150862 1.086718 2.449569 0.000000 16 H 2.209192 2.141112 1.086242 3.080258 1.828082 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 1.114272 -1.218858 -0.175063 2 6 0 -1.107419 -1.223043 -0.177054 3 1 0 1.119355 -1.301460 -1.258355 4 1 0 1.344023 -2.144363 0.346414 5 1 0 -1.109169 -1.301895 -1.260507 6 1 0 -1.334190 -2.150457 0.342059 7 6 0 1.433216 0.003595 0.410641 8 6 0 1.109676 1.223154 -0.176430 9 1 0 1.632267 0.004564 1.483245 10 1 0 1.335955 2.151406 0.341479 11 1 0 1.102234 1.302225 -1.259830 12 6 0 -1.434604 -0.003192 0.409881 13 6 0 -1.114926 1.218659 -0.175436 14 1 0 -1.637513 -0.004601 1.481712 15 1 0 -1.347300 2.144866 0.343311 16 1 0 -1.106953 1.297823 -1.258761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4413446 3.5324680 2.2640587 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7627355101 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000115 -0.000042 0.001002 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543048329 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0102 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 -0.000385156 -0.000992607 0.000465206 2 6 -0.000266970 0.000817862 0.000414386 3 1 0.000052614 -0.000114316 0.000242609 4 1 0.000089656 -0.000095300 -0.000196205 5 1 -0.000139453 0.000103831 0.000286943 6 1 -0.000040965 0.000075211 -0.000147688 7 6 0.000261445 0.000548709 -0.000788979 8 6 0.000145815 -0.000411950 0.000420260 9 1 0.000083269 -0.000275569 -0.000216062 10 1 -0.000021671 -0.000092203 -0.000214736 11 1 -0.000074890 0.000374982 0.000214030 12 6 0.000395162 -0.000264185 -0.000636742 13 6 -0.000305812 0.000193499 0.000304918 14 1 0.000050879 0.000334997 -0.000243347 15 1 0.000053743 0.000168774 -0.000143948 16 1 0.000102330 -0.000371734 0.000239356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992607 RMS 0.000340267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000953804 RMS 0.000210281 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 --- -0.03070 0.00572 0.00850 0.01401 0.01944 Eigenvalues --- 0.02316 0.03983 0.04691 0.05093 0.05596 Eigenvalues --- 0.06078 0.06330 0.06398 0.06547 0.06579 Eigenvalues --- 0.07517 0.07806 0.08179 0.08332 0.08422 Eigenvalues --- 0.08835 0.09855 0.12505 0.15046 0.15074 Eigenvalues --- 0.15866 0.19290 0.24080 0.34334 0.34343 Eigenvalues --- 0.34429 0.34436 0.34440 0.34442 0.34529 Eigenvalues --- 0.34537 0.34598 0.34951 0.38522 0.39666 Eigenvalues --- 0.41454 0.441141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D21 A3 D22 1 0.70364 -0.52771 -0.13584 -0.12676 0.12665 A9 D20 D25 D15 D38 1 -0.12444 -0.12193 0.11713 0.11287 -0.10938 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.39592 0.70364 -0.00076 -0.03070 2 R2 -0.00393 0.00487 -0.00001 0.00572 3 R3 -0.00429 0.00508 -0.00028 0.00850 4 R4 -0.04602 -0.08583 -0.00001 0.01401 5 R5 -0.00383 -0.00184 -0.00008 0.01944 6 R6 -0.00446 -0.00249 -0.00026 0.02316 7 R7 -0.03665 -0.08424 -0.00010 0.03983 8 R8 0.02825 0.06626 0.00018 0.04691 9 R9 -0.00025 -0.00294 0.00012 0.05093 10 R10 0.00091 0.00535 0.00019 0.05596 11 R11 0.00036 0.00370 0.00031 0.06078 12 R12 -0.58230 -0.52771 0.00046 0.06330 13 R13 0.02667 0.07364 0.00007 0.06398 14 R14 -0.00026 -0.00521 0.00000 0.06547 15 R15 0.00104 -0.00136 -0.00018 0.06579 16 R16 0.00020 -0.00222 0.00050 0.07517 17 A1 0.00540 0.01285 0.00026 0.07806 18 A2 -0.02524 0.00705 0.00031 0.08179 19 A3 -0.03126 -0.12676 -0.00004 0.08332 20 A4 -0.09618 -0.01709 0.00030 0.08422 21 A5 0.05383 0.03265 0.00022 0.08835 22 A6 0.06450 0.04086 0.00013 0.09855 23 A7 -0.05508 0.00186 -0.00082 0.12505 24 A8 -0.02665 -0.00848 -0.00002 0.15046 25 A9 -0.02679 -0.12444 -0.00002 0.15074 26 A10 0.01418 0.01617 -0.00009 0.15866 27 A11 0.01853 0.02342 0.00008 0.19290 28 A12 0.02194 0.03028 -0.00063 0.24080 29 A13 -0.02369 0.01910 0.00021 0.34334 30 A14 0.01026 -0.00689 -0.00010 0.34343 31 A15 -0.01683 -0.00868 0.00032 0.34429 32 A16 -0.00750 -0.00664 0.00006 0.34436 33 A17 0.02698 -0.00923 0.00021 0.34440 34 A18 0.18446 0.10435 0.00008 0.34442 35 A19 -0.12583 -0.03245 0.00016 0.34529 36 A20 0.03775 -0.01175 0.00015 0.34537 37 A21 -0.02663 -0.00328 -0.00001 0.34598 38 A22 -0.01087 0.01446 0.00031 0.34951 39 A23 0.00147 -0.00431 -0.00002 0.38522 40 A24 -0.00598 -0.00536 0.00024 0.39666 41 A25 0.12728 0.09750 0.00026 0.41454 42 A26 0.01736 -0.02379 0.00078 0.44114 43 A27 -0.05045 -0.01450 0.000001000.00000 44 A28 -0.02887 -0.01495 0.000001000.00000 45 A29 -0.00570 -0.01608 0.000001000.00000 46 A30 -0.01659 -0.00118 0.000001000.00000 47 D1 -0.05259 -0.01305 0.000001000.00000 48 D2 -0.05389 0.00314 0.000001000.00000 49 D3 -0.05276 -0.02039 0.000001000.00000 50 D4 0.04765 0.00071 0.000001000.00000 51 D5 0.04634 0.01690 0.000001000.00000 52 D6 0.04747 -0.00662 0.000001000.00000 53 D7 0.00034 0.00648 0.000001000.00000 54 D8 -0.00096 0.02267 0.000001000.00000 55 D9 0.00017 -0.00086 0.000001000.00000 56 D10 0.19459 0.04154 0.000001000.00000 57 D11 0.09541 0.05070 0.000001000.00000 58 D12 0.19948 -0.00802 0.000001000.00000 59 D13 0.10031 0.00115 0.000001000.00000 60 D14 0.21675 0.10370 0.000001000.00000 61 D15 0.11757 0.11287 0.000001000.00000 62 D16 -0.14848 -0.03665 0.000001000.00000 63 D17 -0.09853 -0.05057 0.000001000.00000 64 D18 -0.07324 0.02716 0.000001000.00000 65 D19 -0.02329 0.01325 0.000001000.00000 66 D20 -0.19032 -0.12193 0.000001000.00000 67 D21 -0.14037 -0.13584 0.000001000.00000 68 D22 0.08407 0.12665 0.000001000.00000 69 D23 -0.17864 0.01440 0.000001000.00000 70 D24 -0.09299 0.06926 0.000001000.00000 71 D25 0.17806 0.11713 0.000001000.00000 72 D26 -0.08466 0.00489 0.000001000.00000 73 D27 0.00099 0.05975 0.000001000.00000 74 D28 0.00485 0.00563 0.000001000.00000 75 D29 0.03554 0.02065 0.000001000.00000 76 D30 0.00819 0.01381 0.000001000.00000 77 D31 -0.08255 -0.02656 0.000001000.00000 78 D32 -0.05186 -0.01154 0.000001000.00000 79 D33 -0.07920 -0.01838 0.000001000.00000 80 D34 0.04939 0.00863 0.000001000.00000 81 D35 0.08007 0.02365 0.000001000.00000 82 D36 0.05273 0.01681 0.000001000.00000 83 D37 0.06750 -0.07618 0.000001000.00000 84 D38 -0.03204 -0.10938 0.000001000.00000 85 D39 0.08086 -0.04095 0.000001000.00000 86 D40 0.01897 -0.06206 0.000001000.00000 87 D41 -0.08057 -0.09526 0.000001000.00000 88 D42 0.03234 -0.02683 0.000001000.00000 RFO step: Lambda0=1.858069467D-05 Lambda=-3.68266254D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438475 RMS(Int)= 0.00001724 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19840 -0.00095 0.00000 0.00499 0.00500 4.20339 R2 2.05309 0.00023 0.00000 0.00104 0.00104 2.05413 R3 2.05388 0.00002 0.00000 0.00038 0.00038 2.05427 R4 2.63152 0.00055 0.00000 -0.00089 -0.00089 2.63063 R5 2.05285 0.00031 0.00000 0.00111 0.00111 2.05396 R6 2.05364 0.00010 0.00000 0.00042 0.00042 2.05405 R7 2.63180 0.00051 0.00000 -0.00095 -0.00095 2.63085 R8 2.62981 0.00023 0.00000 0.00264 0.00264 2.63245 R9 2.06153 0.00016 0.00000 0.00012 0.00012 2.06165 R10 2.05371 0.00004 0.00000 0.00043 0.00043 2.05414 R11 2.05282 0.00021 0.00000 0.00093 0.00093 2.05375 R12 4.20390 -0.00011 0.00000 -0.03038 -0.03038 4.17352 R13 2.63053 0.00008 0.00000 0.00230 0.00230 2.63283 R14 2.06144 0.00019 0.00000 0.00010 0.00010 2.06155 R15 2.05360 0.00008 0.00000 0.00034 0.00034 2.05394 R16 2.05270 0.00024 0.00000 0.00079 0.00079 2.05349 A1 1.57444 0.00010 0.00000 0.00287 0.00287 1.57731 A2 1.78259 -0.00025 0.00000 -0.00013 -0.00014 1.78246 A3 1.80397 0.00006 0.00000 -0.00176 -0.00176 1.80221 A4 1.99618 0.00010 0.00000 -0.00005 -0.00005 1.99613 A5 2.07722 0.00005 0.00000 0.00134 0.00134 2.07855 A6 2.09129 -0.00009 0.00000 -0.00156 -0.00156 2.08973 A7 1.57344 0.00015 0.00000 0.00329 0.00329 1.57672 A8 1.78222 -0.00024 0.00000 0.00019 0.00018 1.78240 A9 1.80586 -0.00004 0.00000 -0.00268 -0.00268 1.80318 A10 1.99779 0.00000 0.00000 -0.00014 -0.00014 1.99765 A11 2.07548 0.00009 0.00000 0.00176 0.00176 2.07724 A12 2.09110 -0.00002 0.00000 -0.00175 -0.00175 2.08935 A13 2.13960 -0.00033 0.00000 -0.00099 -0.00100 2.13860 A14 2.04442 0.00015 0.00000 -0.00076 -0.00077 2.04365 A15 2.04476 0.00015 0.00000 -0.00082 -0.00083 2.04393 A16 2.09333 -0.00006 0.00000 -0.00321 -0.00323 2.09010 A17 2.07843 -0.00004 0.00000 -0.00138 -0.00143 2.07700 A18 1.80342 -0.00013 0.00000 0.00472 0.00473 1.80814 A19 1.99823 0.00004 0.00000 -0.00201 -0.00204 1.99619 A20 1.78209 -0.00012 0.00000 0.00096 0.00097 1.78305 A21 1.56454 0.00041 0.00000 0.00779 0.00779 1.57233 A22 2.13846 -0.00026 0.00000 -0.00039 -0.00040 2.13806 A23 2.04503 0.00013 0.00000 -0.00087 -0.00088 2.04414 A24 2.04541 0.00011 0.00000 -0.00133 -0.00134 2.04407 A25 1.80453 -0.00010 0.00000 0.00404 0.00404 1.80857 A26 1.78475 -0.00024 0.00000 -0.00075 -0.00074 1.78400 A27 1.56286 0.00043 0.00000 0.00732 0.00731 1.57018 A28 2.09242 0.00002 0.00000 -0.00321 -0.00322 2.08919 A29 2.07717 -0.00002 0.00000 -0.00048 -0.00052 2.07665 A30 1.99932 -0.00003 0.00000 -0.00144 -0.00145 1.99786 D1 -0.00346 0.00006 0.00000 0.00058 0.00058 -0.00288 D2 2.00534 0.00007 0.00000 0.00125 0.00125 2.00659 D3 -2.09536 -0.00007 0.00000 -0.00177 -0.00177 -2.09713 D4 -2.01089 -0.00004 0.00000 -0.00003 -0.00004 -2.01093 D5 -0.00209 -0.00003 0.00000 0.00063 0.00063 -0.00146 D6 2.18039 -0.00017 0.00000 -0.00239 -0.00239 2.17800 D7 2.09025 0.00015 0.00000 0.00251 0.00251 2.09276 D8 -2.18413 0.00016 0.00000 0.00318 0.00318 -2.18095 D9 -0.00165 0.00001 0.00000 0.00016 0.00016 -0.00149 D10 -1.12200 -0.00028 0.00000 0.00403 0.00403 -1.11796 D11 1.66095 -0.00034 0.00000 -0.00432 -0.00432 1.65663 D12 0.58523 -0.00011 0.00000 0.00682 0.00681 0.59205 D13 -2.91501 -0.00017 0.00000 -0.00153 -0.00153 -2.91654 D14 -3.08819 0.00003 0.00000 0.00624 0.00623 -3.08196 D15 -0.30525 -0.00003 0.00000 -0.00211 -0.00211 -0.30736 D16 1.12149 0.00033 0.00000 -0.00306 -0.00306 1.11843 D17 -1.66197 0.00037 0.00000 0.00546 0.00546 -1.65651 D18 -0.58512 0.00015 0.00000 -0.00593 -0.00593 -0.59105 D19 2.91461 0.00018 0.00000 0.00259 0.00259 2.91719 D20 3.08848 0.00000 0.00000 -0.00563 -0.00562 3.08286 D21 0.30503 0.00003 0.00000 0.00289 0.00289 0.30792 D22 3.08943 -0.00008 0.00000 0.00209 0.00208 3.09151 D23 -0.57229 -0.00020 0.00000 -0.01253 -0.01252 -0.58481 D24 1.12325 0.00020 0.00000 -0.00093 -0.00093 1.12232 D25 0.30655 -0.00002 0.00000 0.01043 0.01042 0.31697 D26 2.92802 -0.00014 0.00000 -0.00419 -0.00418 2.92384 D27 -1.65963 0.00026 0.00000 0.00741 0.00740 -1.65222 D28 -0.00168 -0.00001 0.00000 0.00014 0.00014 -0.00154 D29 2.18282 -0.00015 0.00000 -0.00203 -0.00204 2.18078 D30 -2.09225 -0.00010 0.00000 -0.00185 -0.00187 -2.09412 D31 -2.18553 0.00017 0.00000 0.00126 0.00127 -2.18426 D32 -0.00103 0.00003 0.00000 -0.00091 -0.00091 -0.00194 D33 2.00708 0.00008 0.00000 -0.00073 -0.00073 2.00635 D34 2.09052 0.00004 0.00000 0.00142 0.00144 2.09195 D35 -2.00817 -0.00009 0.00000 -0.00075 -0.00074 -2.00891 D36 -0.00006 -0.00005 0.00000 -0.00057 -0.00057 -0.00063 D37 -1.11930 -0.00029 0.00000 -0.00036 -0.00036 -1.11966 D38 -3.08917 0.00008 0.00000 -0.00073 -0.00073 -3.08990 D39 0.57453 0.00017 0.00000 0.01053 0.01053 0.58506 D40 1.66408 -0.00032 0.00000 -0.00879 -0.00879 1.65529 D41 -0.30579 0.00005 0.00000 -0.00916 -0.00916 -0.31494 D42 -2.92528 0.00013 0.00000 0.00210 0.00210 -2.92317 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.015882 0.001800 NO RMS Displacement 0.004382 0.001200 NO Predicted change in Energy=-9.141251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320099 1.018010 0.041637 2 6 0 -1.150545 -1.199813 0.027658 3 1 0 -1.520888 1.003025 1.109824 4 1 0 -2.198087 1.183835 -0.577526 5 1 0 -1.347218 -1.228047 1.096253 6 1 0 -1.994546 -1.489389 -0.593058 7 6 0 -0.070317 1.436597 -0.406338 8 6 0 1.101391 1.192402 0.306414 9 1 0 0.030743 1.646619 -1.472131 10 1 0 2.058582 1.498480 -0.107934 11 1 0 1.065222 1.183094 1.392571 12 6 0 0.147160 -1.419299 -0.426177 13 6 0 1.269959 -1.009624 0.289776 14 1 0 0.276762 -1.598654 -1.494424 15 1 0 2.261080 -1.161244 -0.129798 16 1 0 1.234551 -1.019864 1.375813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.224339 0.000000 3 H 1.086998 2.482083 0.000000 4 H 1.087071 2.673082 1.827140 0.000000 5 H 2.481476 1.086910 2.237863 3.056581 0.000000 6 H 2.672970 1.086959 3.055534 2.681007 1.827868 7 C 1.392068 2.881997 2.142636 2.149559 3.314904 8 C 2.442158 3.297213 2.749122 3.415842 3.532436 9 H 2.124010 3.427387 3.080302 2.445848 4.093785 10 H 3.415949 4.194957 3.813268 4.294037 4.525869 11 H 2.746276 3.528577 2.607745 3.811885 3.423634 12 C 2.883084 1.392185 3.318032 3.507049 2.141854 13 C 3.298678 2.442072 3.537239 4.194141 2.747313 14 H 3.428758 2.124386 4.096631 3.835078 3.079979 15 H 4.195638 3.415474 4.530342 5.058065 3.811493 16 H 3.529759 2.745649 3.428597 4.522701 2.605192 6 7 8 9 10 6 H 0.000000 7 C 3.506982 0.000000 8 C 4.193552 1.393034 0.000000 9 H 3.835246 1.090980 2.125046 0.000000 10 H 5.058711 2.150601 1.087007 2.448491 0.000000 11 H 4.521843 2.142379 1.086799 3.080831 1.826951 12 C 2.149341 2.864233 2.875453 3.241516 3.502606 13 C 3.415635 2.874876 2.208531 3.419883 2.659076 14 H 2.446066 3.243015 3.422430 3.254661 3.832685 15 H 4.293325 3.501523 2.659851 3.828884 2.667511 16 H 3.811033 3.303475 2.460786 4.082900 3.036872 11 12 13 14 15 11 H 0.000000 12 C 3.305016 0.000000 13 C 2.462942 1.393234 0.000000 14 H 4.085894 1.090925 2.125269 0.000000 15 H 3.040330 2.150137 1.086900 2.447662 0.000000 16 H 2.209519 2.142227 1.086663 3.080685 1.827735 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 1.114482 -1.219721 -0.175342 2 6 0 -1.109855 -1.222600 -0.177095 3 1 0 1.122524 -1.304600 -1.258990 4 1 0 1.343639 -2.144157 0.348707 5 1 0 -1.115338 -1.304368 -1.260911 6 1 0 -1.337362 -2.148307 0.345195 7 6 0 1.431717 0.002715 0.410205 8 6 0 1.102284 1.222406 -0.176629 9 1 0 1.625874 0.003900 1.483768 10 1 0 1.330288 2.149854 0.342444 11 1 0 1.103336 1.303074 -1.260430 12 6 0 -1.432513 -0.002042 0.409683 13 6 0 -1.106245 1.219469 -0.175604 14 1 0 -1.628781 -0.002578 1.482807 15 1 0 -1.337217 2.145018 0.345321 16 1 0 -1.106182 1.300807 -1.259218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4399732 3.5456259 2.2693590 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8832178884 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000090 0.000369 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543072256 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0102 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 -0.000120729 0.000402284 0.000359248 2 6 0.000212950 -0.000477714 0.000285580 3 1 0.000212588 -0.000449164 -0.000077436 4 1 0.000101431 -0.000201929 -0.000069923 5 1 -0.000004004 0.000445497 -0.000054345 6 1 -0.000041926 0.000210442 -0.000017635 7 6 -0.000625845 0.000122398 -0.000659127 8 6 0.000624631 -0.000882804 0.000698446 9 1 0.000077210 -0.000155445 -0.000160840 10 1 -0.000046783 -0.000127031 -0.000118053 11 1 -0.000122149 0.000416108 -0.000032786 12 6 -0.000587186 -0.000082381 -0.000522169 13 6 0.000178139 0.000989795 0.000549195 14 1 0.000040279 0.000173502 -0.000190662 15 1 0.000045403 0.000120812 -0.000007136 16 1 0.000055991 -0.000504369 0.000017642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000989795 RMS 0.000361507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637669 RMS 0.000193575 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03204 0.00287 0.00575 0.01399 0.01933 Eigenvalues --- 0.02209 0.03992 0.04675 0.05128 0.05581 Eigenvalues --- 0.05955 0.06336 0.06410 0.06569 0.06583 Eigenvalues --- 0.07411 0.07787 0.08160 0.08325 0.08420 Eigenvalues --- 0.08808 0.09861 0.12252 0.15005 0.15035 Eigenvalues --- 0.15883 0.19303 0.23974 0.34335 0.34342 Eigenvalues --- 0.34428 0.34436 0.34440 0.34442 0.34531 Eigenvalues --- 0.34538 0.34598 0.34932 0.38509 0.39675 Eigenvalues --- 0.41459 0.439721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R12 D20 D21 A9 1 0.63951 -0.59232 -0.12900 -0.12689 -0.12341 A3 D25 D14 D22 A18 1 -0.12083 0.12043 0.11348 0.11340 0.10654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.39607 0.63951 0.00039 -0.03204 2 R2 -0.00376 0.00187 -0.00065 0.00287 3 R3 -0.00420 0.00309 0.00004 0.00575 4 R4 -0.04593 -0.08743 0.00000 0.01399 5 R5 -0.00364 -0.00311 0.00008 0.01933 6 R6 -0.00437 -0.00225 -0.00017 0.02209 7 R7 -0.03639 -0.08769 0.00008 0.03992 8 R8 0.02844 0.08154 0.00042 0.04675 9 R9 -0.00023 -0.00049 -0.00003 0.05128 10 R10 0.00098 0.00474 -0.00018 0.05581 11 R11 0.00051 0.00311 -0.00032 0.05955 12 R12 -0.58263 -0.59232 -0.00031 0.06336 13 R13 0.02683 0.08679 0.00026 0.06410 14 R14 -0.00024 -0.00193 0.00000 0.06569 15 R15 0.00110 -0.00006 -0.00020 0.06583 16 R16 0.00032 -0.00118 -0.00034 0.07411 17 A1 0.00699 -0.00947 0.00009 0.07787 18 A2 -0.02537 -0.00524 0.00039 0.08160 19 A3 -0.03134 -0.12083 -0.00002 0.08325 20 A4 -0.09717 -0.00483 0.00016 0.08420 21 A5 0.05424 0.03503 0.00012 0.08808 22 A6 0.06450 0.04069 0.00022 0.09861 23 A7 -0.05378 -0.01713 -0.00065 0.12252 24 A8 -0.02642 -0.01951 -0.00006 0.15005 25 A9 -0.02756 -0.12341 -0.00002 0.15035 26 A10 0.01420 0.01865 -0.00007 0.15883 27 A11 0.01873 0.03077 0.00003 0.19303 28 A12 0.02147 0.03484 -0.00065 0.23974 29 A13 -0.02438 0.00404 -0.00005 0.34335 30 A14 0.01023 -0.00123 -0.00005 0.34342 31 A15 -0.01716 -0.00496 -0.00002 0.34428 32 A16 -0.00837 -0.01676 0.00001 0.34436 33 A17 0.02572 -0.02192 -0.00002 0.34440 34 A18 0.18451 0.10654 -0.00005 0.34442 35 A19 -0.12759 -0.03099 -0.00006 0.34531 36 A20 0.03810 -0.01871 -0.00008 0.34538 37 A21 -0.02515 0.04326 -0.00001 0.34598 38 A22 -0.01101 0.00279 0.00026 0.34932 39 A23 0.00117 -0.00035 0.00022 0.38509 40 A24 -0.00608 -0.00291 -0.00050 0.39675 41 A25 0.12658 0.09929 -0.00035 0.41459 42 A26 0.01760 -0.03353 0.00065 0.43972 43 A27 -0.04880 0.03840 0.000001000.00000 44 A28 -0.02930 -0.02000 0.000001000.00000 45 A29 -0.00652 -0.02568 0.000001000.00000 46 A30 -0.01694 -0.00914 0.000001000.00000 47 D1 -0.05297 -0.00666 0.000001000.00000 48 D2 -0.05411 0.00631 0.000001000.00000 49 D3 -0.05357 -0.01614 0.000001000.00000 50 D4 0.04802 0.00115 0.000001000.00000 51 D5 0.04687 0.01412 0.000001000.00000 52 D6 0.04742 -0.00833 0.000001000.00000 53 D7 0.00072 0.00967 0.000001000.00000 54 D8 -0.00042 0.02264 0.000001000.00000 55 D9 0.00012 0.00018 0.000001000.00000 56 D10 0.19371 0.04042 0.000001000.00000 57 D11 0.09355 0.03266 0.000001000.00000 58 D12 0.20050 -0.03164 0.000001000.00000 59 D13 0.10034 -0.03940 0.000001000.00000 60 D14 0.21618 0.11348 0.000001000.00000 61 D15 0.11603 0.10572 0.000001000.00000 62 D16 -0.14718 -0.03336 0.000001000.00000 63 D17 -0.09673 -0.03125 0.000001000.00000 64 D18 -0.07295 0.05042 0.000001000.00000 65 D19 -0.02249 0.05254 0.000001000.00000 66 D20 -0.18942 -0.12900 0.000001000.00000 67 D21 -0.13897 -0.12689 0.000001000.00000 68 D22 0.08470 0.11340 0.000001000.00000 69 D23 -0.17993 -0.03908 0.000001000.00000 70 D24 -0.09219 0.06843 0.000001000.00000 71 D25 0.17948 0.12043 0.000001000.00000 72 D26 -0.08515 -0.03205 0.000001000.00000 73 D27 0.00259 0.07545 0.000001000.00000 74 D28 0.00475 0.00530 0.000001000.00000 75 D29 0.03490 0.01107 0.000001000.00000 76 D30 0.00760 0.00747 0.000001000.00000 77 D31 -0.08282 -0.01377 0.000001000.00000 78 D32 -0.05268 -0.00799 0.000001000.00000 79 D33 -0.07997 -0.01159 0.000001000.00000 80 D34 0.05046 0.00969 0.000001000.00000 81 D35 0.08060 0.01546 0.000001000.00000 82 D36 0.05330 0.01186 0.000001000.00000 83 D37 0.06630 -0.07995 0.000001000.00000 84 D38 -0.03239 -0.09937 0.000001000.00000 85 D39 0.08118 0.01616 0.000001000.00000 86 D40 0.01727 -0.08156 0.000001000.00000 87 D41 -0.08142 -0.10098 0.000001000.00000 88 D42 0.03215 0.01455 0.000001000.00000 RFO step: Lambda0=4.831598576D-06 Lambda=-1.61711836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01739505 RMS(Int)= 0.00036062 Iteration 2 RMS(Cart)= 0.00027439 RMS(Int)= 0.00019472 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20339 -0.00035 0.00000 -0.09980 -0.09979 4.10360 R2 2.05413 -0.00011 0.00000 -0.00040 -0.00040 2.05373 R3 2.05427 -0.00007 0.00000 -0.00016 -0.00016 2.05411 R4 2.63063 -0.00010 0.00000 0.00353 0.00355 2.63418 R5 2.05396 -0.00006 0.00000 0.00063 0.00063 2.05459 R6 2.05405 -0.00001 0.00000 0.00107 0.00107 2.05512 R7 2.63085 -0.00015 0.00000 0.00278 0.00277 2.63362 R8 2.63245 0.00064 0.00000 0.00703 0.00703 2.63948 R9 2.06165 0.00013 0.00000 0.00082 0.00082 2.06247 R10 2.05414 -0.00003 0.00000 0.00042 0.00042 2.05457 R11 2.05375 -0.00003 0.00000 0.00056 0.00056 2.05431 R12 4.17352 -0.00053 0.00000 -0.08235 -0.08236 4.09116 R13 2.63283 0.00057 0.00000 0.00568 0.00567 2.63850 R14 2.06155 0.00016 0.00000 0.00122 0.00122 2.06277 R15 2.05394 0.00003 0.00000 0.00135 0.00135 2.05529 R16 2.05349 0.00002 0.00000 0.00130 0.00130 2.05479 A1 1.57731 -0.00016 0.00000 -0.00485 -0.00485 1.57245 A2 1.78246 -0.00024 0.00000 0.00422 0.00422 1.78667 A3 1.80221 0.00004 0.00000 0.01632 0.01643 1.81864 A4 1.99613 0.00011 0.00000 0.00210 0.00208 1.99821 A5 2.07855 0.00005 0.00000 -0.00334 -0.00337 2.07519 A6 2.08973 0.00003 0.00000 -0.00701 -0.00713 2.08259 A7 1.57672 -0.00012 0.00000 -0.00154 -0.00156 1.57517 A8 1.78240 -0.00026 0.00000 0.00749 0.00748 1.78988 A9 1.80318 -0.00002 0.00000 0.01341 0.01346 1.81664 A10 1.99765 0.00002 0.00000 -0.00436 -0.00439 1.99326 A11 2.07724 0.00008 0.00000 -0.00027 -0.00032 2.07691 A12 2.08935 0.00010 0.00000 -0.00555 -0.00569 2.08366 A13 2.13860 -0.00036 0.00000 -0.01025 -0.01050 2.12810 A14 2.04365 0.00017 0.00000 -0.00057 -0.00083 2.04282 A15 2.04393 0.00017 0.00000 -0.00205 -0.00231 2.04161 A16 2.09010 0.00000 0.00000 -0.01328 -0.01360 2.07650 A17 2.07700 -0.00013 0.00000 -0.00996 -0.01075 2.06625 A18 1.80814 -0.00003 0.00000 0.01141 0.01151 1.81965 A19 1.99619 0.00004 0.00000 -0.00556 -0.00624 1.98995 A20 1.78305 -0.00015 0.00000 0.00640 0.00649 1.78954 A21 1.57233 0.00038 0.00000 0.04013 0.04018 1.61250 A22 2.13806 -0.00031 0.00000 -0.00731 -0.00754 2.13052 A23 2.04414 0.00013 0.00000 -0.00213 -0.00244 2.04171 A24 2.04407 0.00017 0.00000 -0.00396 -0.00425 2.03981 A25 1.80857 -0.00002 0.00000 0.01091 0.01095 1.81952 A26 1.78400 -0.00020 0.00000 0.00490 0.00500 1.78900 A27 1.57018 0.00044 0.00000 0.04199 0.04196 1.61214 A28 2.08919 0.00007 0.00000 -0.01206 -0.01237 2.07682 A29 2.07665 -0.00013 0.00000 -0.00624 -0.00703 2.06962 A30 1.99786 -0.00005 0.00000 -0.01045 -0.01108 1.98678 D1 -0.00288 0.00005 0.00000 0.00294 0.00294 0.00006 D2 2.00659 0.00001 0.00000 -0.00111 -0.00115 2.00544 D3 -2.09713 0.00000 0.00000 0.00172 0.00174 -2.09539 D4 -2.01093 0.00000 0.00000 0.00149 0.00153 -2.00940 D5 -0.00146 -0.00003 0.00000 -0.00256 -0.00256 -0.00402 D6 2.17800 -0.00005 0.00000 0.00027 0.00033 2.17833 D7 2.09276 0.00006 0.00000 0.00049 0.00045 2.09322 D8 -2.18095 0.00002 0.00000 -0.00356 -0.00364 -2.18459 D9 -0.00149 0.00001 0.00000 -0.00073 -0.00074 -0.00223 D10 -1.11796 -0.00020 0.00000 0.02306 0.02304 -1.09492 D11 1.65663 -0.00020 0.00000 -0.01711 -0.01710 1.63953 D12 0.59205 -0.00034 0.00000 0.02596 0.02594 0.61799 D13 -2.91654 -0.00035 0.00000 -0.01421 -0.01420 -2.93074 D14 -3.08196 0.00007 0.00000 0.00954 0.00954 -3.07241 D15 -0.30736 0.00006 0.00000 -0.03063 -0.03060 -0.33796 D16 1.11843 0.00023 0.00000 -0.02078 -0.02075 1.09767 D17 -1.65651 0.00022 0.00000 0.02152 0.02153 -1.63499 D18 -0.59105 0.00036 0.00000 -0.02681 -0.02680 -0.61786 D19 2.91719 0.00034 0.00000 0.01548 0.01548 2.93267 D20 3.08286 -0.00006 0.00000 -0.00453 -0.00455 3.07831 D21 0.30792 -0.00008 0.00000 0.03776 0.03773 0.34565 D22 3.09151 -0.00004 0.00000 -0.01391 -0.01403 3.07749 D23 -0.58481 -0.00022 0.00000 -0.07474 -0.07449 -0.65930 D24 1.12232 0.00017 0.00000 -0.02352 -0.02350 1.09882 D25 0.31697 -0.00004 0.00000 0.02598 0.02579 0.34277 D26 2.92384 -0.00021 0.00000 -0.03485 -0.03467 2.88917 D27 -1.65222 0.00018 0.00000 0.01637 0.01632 -1.63590 D28 -0.00154 -0.00001 0.00000 -0.00292 -0.00288 -0.00442 D29 2.18078 -0.00004 0.00000 -0.00945 -0.00965 2.17113 D30 -2.09412 0.00000 0.00000 -0.00968 -0.00991 -2.10403 D31 -2.18426 0.00007 0.00000 0.00410 0.00435 -2.17991 D32 -0.00194 0.00004 0.00000 -0.00243 -0.00242 -0.00436 D33 2.00635 0.00008 0.00000 -0.00266 -0.00268 2.00367 D34 2.09195 -0.00005 0.00000 -0.00041 -0.00016 2.09179 D35 -2.00891 -0.00007 0.00000 -0.00694 -0.00693 -2.01585 D36 -0.00063 -0.00004 0.00000 -0.00717 -0.00719 -0.00782 D37 -1.11966 -0.00023 0.00000 0.02398 0.02397 -1.09569 D38 -3.08990 0.00001 0.00000 0.01602 0.01615 -3.07375 D39 0.58506 0.00025 0.00000 0.07828 0.07808 0.66314 D40 1.65529 -0.00022 0.00000 -0.01795 -0.01791 1.63738 D41 -0.31494 0.00002 0.00000 -0.02591 -0.02573 -0.34067 D42 -2.92317 0.00026 0.00000 0.03635 0.03620 -2.88697 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.056866 0.001800 NO RMS Displacement 0.017394 0.001200 NO Predicted change in Energy=-8.161075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316526 0.991851 0.038898 2 6 0 -1.152403 -1.173444 0.027776 3 1 0 -1.517557 0.972933 1.106762 4 1 0 -2.192629 1.162141 -0.581576 5 1 0 -1.353088 -1.198907 1.096034 6 1 0 -1.995343 -1.471195 -0.591500 7 6 0 -0.070189 1.431540 -0.404277 8 6 0 1.101850 1.170485 0.309229 9 1 0 0.034462 1.631958 -1.472016 10 1 0 2.054724 1.483443 -0.110484 11 1 0 1.064239 1.204318 1.395148 12 6 0 0.144790 -1.412968 -0.421869 13 6 0 1.267093 -0.988076 0.291838 14 1 0 0.274942 -1.579174 -1.492832 15 1 0 2.254558 -1.145174 -0.136110 16 1 0 1.244827 -1.043602 1.377540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171534 0.000000 3 H 1.086786 2.429914 0.000000 4 H 1.086988 2.628371 1.828115 0.000000 5 H 2.432754 1.087243 2.178085 3.015585 0.000000 6 H 2.631499 1.087522 3.014321 2.640735 1.826034 7 C 1.393947 2.853735 2.142063 2.146803 3.288771 8 C 2.439986 3.264181 2.745246 3.412799 3.501400 9 H 2.125504 3.395336 3.081099 2.444083 4.066198 10 H 3.410176 4.166993 3.808346 4.285460 4.501541 11 H 2.748199 3.526608 2.608137 3.810040 3.421758 12 C 2.851474 1.393651 3.285215 3.481410 2.143243 13 C 3.264839 2.440912 3.501990 4.166048 2.748914 14 H 3.389563 2.124660 4.060073 3.799224 3.081771 15 H 4.165350 3.411017 4.501106 5.029872 3.812634 16 H 3.534905 2.754167 3.430816 4.529850 2.617733 6 7 8 9 10 6 H 0.000000 7 C 3.488143 0.000000 8 C 4.169219 1.396752 0.000000 9 H 3.811165 1.091414 2.127230 0.000000 10 H 5.036298 2.145754 1.087231 2.440754 0.000000 11 H 4.523956 2.139272 1.087096 3.076352 1.823705 12 C 2.147634 2.852674 2.850385 3.222817 3.483389 13 C 3.414260 2.850867 2.164946 3.390448 2.625002 14 H 2.445047 3.220011 3.389959 3.220192 3.802385 15 H 4.286645 3.480778 2.624755 3.798148 2.636327 16 H 3.815580 3.321215 2.462501 4.091891 3.042385 11 12 13 14 15 11 H 0.000000 12 C 3.316191 0.000000 13 C 2.462729 1.396236 0.000000 14 H 4.087939 1.091570 2.125748 0.000000 15 H 3.046592 2.145808 1.087615 2.438837 0.000000 16 H 2.255231 2.141118 1.087349 3.076775 1.822364 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 1.083631 -1.221730 -0.174381 2 6 0 -1.087899 -1.218256 -0.176761 3 1 0 1.086484 -1.305676 -1.257916 4 1 0 1.314417 -2.145627 0.349733 5 1 0 -1.091596 -1.302294 -1.260745 6 1 0 -1.326308 -2.143302 0.343006 7 6 0 1.426903 -0.002559 0.407747 8 6 0 1.084265 1.218253 -0.178030 9 1 0 1.612191 -0.000898 1.483316 10 1 0 1.323056 2.139823 0.347097 11 1 0 1.127727 1.302132 -1.261013 12 6 0 -1.425769 0.001058 0.407516 13 6 0 -1.080673 1.222643 -0.173960 14 1 0 -1.608000 0.000893 1.483766 15 1 0 -1.313252 2.143302 0.356323 16 1 0 -1.127462 1.315190 -1.256353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469649 3.6300715 2.3045163 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8376261722 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000397 -0.000327 0.001637 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542900666 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0102 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 0.000698413 0.002577383 -0.000503310 2 6 0.000432012 -0.002750639 -0.000104524 3 1 -0.000150310 0.000882054 -0.000083895 4 1 -0.000443995 -0.000122269 0.000276738 5 1 0.000340607 -0.000772484 -0.000243254 6 1 -0.000061089 0.000373300 0.000114374 7 6 -0.000708252 -0.001448290 -0.000192500 8 6 -0.000029675 0.000968080 -0.000133841 9 1 -0.000210632 0.000147759 0.000118576 10 1 0.000426835 -0.000326908 0.000202007 11 1 0.000197007 -0.001305064 0.000327750 12 6 -0.000967078 0.001079820 -0.000639299 13 6 0.000959523 -0.000694055 0.000361830 14 1 -0.000247698 -0.000254483 0.000185692 15 1 0.000080902 0.000341481 0.000122856 16 1 -0.000316570 0.001304314 0.000190799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750639 RMS 0.000780007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400922 RMS 0.000451608 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 --- -0.03566 0.00578 0.01181 0.01376 0.01966 Eigenvalues --- 0.02241 0.04082 0.04581 0.05176 0.05522 Eigenvalues --- 0.06027 0.06273 0.06430 0.06687 0.06701 Eigenvalues --- 0.07358 0.07800 0.08205 0.08322 0.08459 Eigenvalues --- 0.08804 0.09971 0.12325 0.14785 0.14831 Eigenvalues --- 0.16104 0.19401 0.23953 0.34336 0.34342 Eigenvalues --- 0.34428 0.34436 0.34440 0.34443 0.34531 Eigenvalues --- 0.34539 0.34598 0.34933 0.38458 0.39644 Eigenvalues --- 0.41433 0.439681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D25 D20 D41 1 0.68357 -0.52169 -0.14664 0.12810 0.12604 A18 D14 D23 A25 A9 1 -0.11982 -0.11779 0.11465 -0.11221 0.10528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.38739 -0.52169 -0.00189 -0.03566 2 R2 -0.00366 -0.00161 0.00007 0.00578 3 R3 -0.00403 -0.00374 0.00203 0.01181 4 R4 -0.03585 0.08354 -0.00014 0.01376 5 R5 -0.00339 0.00289 -0.00023 0.01966 6 R6 -0.00406 0.00123 0.00039 0.02241 7 R7 -0.04668 0.08427 -0.00015 0.04082 8 R8 0.03697 -0.08935 0.00045 0.04581 9 R9 -0.00011 -0.00002 -0.00009 0.05176 10 R10 0.00114 -0.00599 0.00055 0.05522 11 R11 0.00073 -0.00487 -0.00021 0.06027 12 R12 -0.57233 0.68357 -0.00043 0.06273 13 R13 0.02347 -0.09414 -0.00158 0.06430 14 R14 -0.00007 0.00119 -0.00066 0.06687 15 R15 0.00140 -0.00145 0.00114 0.06701 16 R16 0.00063 -0.00087 0.00046 0.07358 17 A1 0.00549 0.00166 -0.00029 0.07800 18 A2 -0.03210 -0.00463 0.00153 0.08205 19 A3 -0.00599 0.10051 -0.00019 0.08322 20 A4 -0.10879 0.00794 0.00027 0.08459 21 A5 0.05460 -0.02653 -0.00016 0.08804 22 A6 0.06575 -0.03408 -0.00049 0.09971 23 A7 -0.04888 0.00544 -0.00058 0.12325 24 A8 -0.01811 0.00640 0.00005 0.14785 25 A9 -0.03971 0.10528 -0.00003 0.14831 26 A10 0.01374 -0.01065 0.00019 0.16104 27 A11 0.02253 -0.02474 -0.00016 0.19401 28 A12 0.02033 -0.02920 -0.00030 0.23953 29 A13 -0.02807 0.00739 0.00033 0.34336 30 A14 -0.00921 0.00349 0.00004 0.34342 31 A15 -0.01540 0.00803 -0.00015 0.34428 32 A16 0.01234 0.03164 0.00002 0.34436 33 A17 0.03016 0.03551 0.00006 0.34440 34 A18 0.18390 -0.11982 -0.00031 0.34443 35 A19 -0.12138 0.04194 0.00013 0.34531 36 A20 -0.04251 0.01152 -0.00017 0.34539 37 A21 -0.02011 -0.07969 0.00004 0.34598 38 A22 -0.00232 0.00642 -0.00018 0.34933 39 A23 -0.00411 0.00429 0.00044 0.38458 40 A24 -0.01190 0.00718 -0.00080 0.39644 41 A25 0.13200 -0.11221 -0.00053 0.41433 42 A26 0.01637 0.02810 0.00026 0.43968 43 A27 -0.04201 -0.07544 0.000001000.00000 44 A28 -0.03998 0.03394 0.000001000.00000 45 A29 -0.00573 0.03487 0.000001000.00000 46 A30 -0.01861 0.02316 0.000001000.00000 47 D1 -0.06013 0.00554 0.000001000.00000 48 D2 -0.06003 -0.00339 0.000001000.00000 49 D3 -0.06334 0.01391 0.000001000.00000 50 D4 0.05385 -0.00255 0.000001000.00000 51 D5 0.05395 -0.01148 0.000001000.00000 52 D6 0.05064 0.00582 0.000001000.00000 53 D7 -0.00252 -0.00678 0.000001000.00000 54 D8 -0.00241 -0.01572 0.000001000.00000 55 D9 -0.00572 0.00158 0.000001000.00000 56 D10 0.21753 -0.06883 0.000001000.00000 57 D11 0.06953 -0.01507 0.000001000.00000 58 D12 0.23877 -0.01605 0.000001000.00000 59 D13 0.09078 0.03771 0.000001000.00000 60 D14 0.22821 -0.11779 0.000001000.00000 61 D15 0.08021 -0.06404 0.000001000.00000 62 D16 -0.14457 0.05905 0.000001000.00000 63 D17 -0.09160 0.00841 0.000001000.00000 64 D18 -0.07018 -0.00197 0.000001000.00000 65 D19 -0.01721 -0.05261 0.000001000.00000 66 D20 -0.18555 0.12810 0.000001000.00000 67 D21 -0.13257 0.07746 0.000001000.00000 68 D22 -0.04066 -0.09391 0.000001000.00000 69 D23 -0.22175 0.11465 0.000001000.00000 70 D24 -0.12484 -0.03925 0.000001000.00000 71 D25 0.10588 -0.14664 0.000001000.00000 72 D26 -0.07521 0.06193 0.000001000.00000 73 D27 0.02170 -0.09198 0.000001000.00000 74 D28 0.00576 -0.00171 0.000001000.00000 75 D29 0.02715 -0.00054 0.000001000.00000 76 D30 -0.00077 0.00771 0.000001000.00000 77 D31 -0.07044 0.01082 0.000001000.00000 78 D32 -0.04905 0.01199 0.000001000.00000 79 D33 -0.07697 0.02024 0.000001000.00000 80 D34 0.06700 -0.01320 0.000001000.00000 81 D35 0.08839 -0.01203 0.000001000.00000 82 D36 0.06048 -0.00378 0.000001000.00000 83 D37 0.05897 0.04881 0.000001000.00000 84 D38 -0.03507 0.07608 0.000001000.00000 85 D39 0.08628 -0.09636 0.000001000.00000 86 D40 0.00776 0.09876 0.000001000.00000 87 D41 -0.08628 0.12604 0.000001000.00000 88 D42 0.03507 -0.04641 0.000001000.00000 RFO step: Lambda0=1.000581942D-04 Lambda=-4.68178829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01296152 RMS(Int)= 0.00024626 Iteration 2 RMS(Cart)= 0.00018970 RMS(Int)= 0.00015274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10360 0.00240 0.00000 0.06982 0.06984 4.17345 R2 2.05373 -0.00007 0.00000 -0.00003 -0.00003 2.05369 R3 2.05411 0.00018 0.00000 -0.00007 -0.00007 2.05405 R4 2.63418 -0.00071 0.00000 -0.00164 -0.00162 2.63256 R5 2.05459 -0.00028 0.00000 -0.00076 -0.00076 2.05383 R6 2.05512 -0.00012 0.00000 -0.00094 -0.00094 2.05417 R7 2.63362 -0.00064 0.00000 -0.00105 -0.00106 2.63256 R8 2.63948 0.00062 0.00000 -0.00663 -0.00664 2.63284 R9 2.06247 -0.00011 0.00000 -0.00058 -0.00058 2.06190 R10 2.05457 0.00020 0.00000 -0.00047 -0.00047 2.05409 R11 2.05431 0.00028 0.00000 -0.00052 -0.00052 2.05380 R12 4.09116 -0.00102 0.00000 0.08246 0.08243 4.17359 R13 2.63850 0.00092 0.00000 -0.00562 -0.00563 2.63287 R14 2.06277 -0.00017 0.00000 -0.00085 -0.00085 2.06192 R15 2.05529 -0.00002 0.00000 -0.00111 -0.00111 2.05418 R16 2.05479 0.00013 0.00000 -0.00099 -0.00099 2.05381 A1 1.57245 0.00066 0.00000 0.00322 0.00321 1.57566 A2 1.78667 0.00003 0.00000 -0.00499 -0.00499 1.78168 A3 1.81864 -0.00042 0.00000 -0.01174 -0.01168 1.80697 A4 1.99821 -0.00027 0.00000 -0.00066 -0.00067 1.99753 A5 2.07519 -0.00033 0.00000 0.00191 0.00188 2.07707 A6 2.08259 0.00044 0.00000 0.00601 0.00593 2.08852 A7 1.57517 0.00055 0.00000 0.00085 0.00084 1.57601 A8 1.78988 -0.00011 0.00000 -0.00750 -0.00750 1.78239 A9 1.81664 -0.00027 0.00000 -0.00940 -0.00937 1.80727 A10 1.99326 -0.00003 0.00000 0.00373 0.00371 1.99697 A11 2.07691 -0.00038 0.00000 -0.00015 -0.00018 2.07673 A12 2.08366 0.00031 0.00000 0.00511 0.00502 2.08868 A13 2.12810 0.00001 0.00000 0.00805 0.00786 2.13596 A14 2.04282 0.00003 0.00000 0.00138 0.00120 2.04402 A15 2.04161 0.00006 0.00000 0.00259 0.00242 2.04403 A16 2.07650 0.00033 0.00000 0.01220 0.01190 2.08840 A17 2.06625 0.00027 0.00000 0.01009 0.00944 2.07569 A18 1.81965 0.00023 0.00000 -0.01285 -0.01279 1.80686 A19 1.98995 -0.00005 0.00000 0.00718 0.00663 1.99658 A20 1.78954 -0.00053 0.00000 -0.00736 -0.00726 1.78228 A21 1.61250 -0.00074 0.00000 -0.03252 -0.03246 1.58005 A22 2.13052 -0.00014 0.00000 0.00577 0.00560 2.13611 A23 2.04171 0.00004 0.00000 0.00256 0.00235 2.04406 A24 2.03981 0.00017 0.00000 0.00412 0.00392 2.04374 A25 1.81952 0.00015 0.00000 -0.01227 -0.01225 1.80727 A26 1.78900 -0.00039 0.00000 -0.00594 -0.00583 1.78316 A27 1.61214 -0.00072 0.00000 -0.03312 -0.03311 1.57903 A28 2.07682 0.00019 0.00000 0.01141 0.01113 2.08795 A29 2.06962 0.00023 0.00000 0.00715 0.00653 2.07615 A30 1.98678 0.00011 0.00000 0.01011 0.00962 1.99641 D1 0.00006 -0.00011 0.00000 -0.00150 -0.00149 -0.00143 D2 2.00544 -0.00001 0.00000 0.00175 0.00172 2.00716 D3 -2.09539 0.00017 0.00000 -0.00018 -0.00017 -2.09556 D4 -2.00940 0.00001 0.00000 -0.00108 -0.00105 -2.01045 D5 -0.00402 0.00010 0.00000 0.00217 0.00217 -0.00185 D6 2.17833 0.00028 0.00000 0.00024 0.00028 2.17861 D7 2.09322 -0.00032 0.00000 -0.00030 -0.00032 2.09289 D8 -2.18459 -0.00022 0.00000 0.00294 0.00290 -2.18170 D9 -0.00223 -0.00004 0.00000 0.00101 0.00101 -0.00123 D10 -1.09492 -0.00009 0.00000 -0.02241 -0.02242 -1.11734 D11 1.63953 0.00017 0.00000 0.01114 0.01114 1.65068 D12 0.61799 0.00033 0.00000 -0.02491 -0.02492 0.59307 D13 -2.93074 0.00060 0.00000 0.00863 0.00864 -2.92210 D14 -3.07241 -0.00006 0.00000 -0.01077 -0.01076 -3.08317 D15 -0.33796 0.00020 0.00000 0.02277 0.02280 -0.31516 D16 1.09767 0.00005 0.00000 0.02013 0.02014 1.11782 D17 -1.63499 -0.00019 0.00000 -0.01486 -0.01485 -1.64984 D18 -0.61786 -0.00032 0.00000 0.02477 0.02477 -0.59308 D19 2.93267 -0.00056 0.00000 -0.01022 -0.01022 2.92245 D20 3.07831 -0.00012 0.00000 0.00654 0.00653 3.08483 D21 0.34565 -0.00036 0.00000 -0.02845 -0.02847 0.31718 D22 3.07749 0.00004 0.00000 0.00784 0.00772 3.08521 D23 -0.65930 0.00102 0.00000 0.06277 0.06296 -0.59634 D24 1.09882 0.00037 0.00000 0.01994 0.01995 1.11877 D25 0.34277 -0.00022 0.00000 -0.02542 -0.02557 0.31720 D26 2.88917 0.00075 0.00000 0.02952 0.02967 2.91883 D27 -1.63590 0.00011 0.00000 -0.01332 -0.01335 -1.64924 D28 -0.00442 0.00006 0.00000 0.00258 0.00260 -0.00182 D29 2.17113 0.00015 0.00000 0.00719 0.00705 2.17818 D30 -2.10403 0.00002 0.00000 0.00802 0.00784 -2.09619 D31 -2.17991 -0.00017 0.00000 -0.00200 -0.00183 -2.18174 D32 -0.00436 -0.00007 0.00000 0.00261 0.00262 -0.00175 D33 2.00367 -0.00020 0.00000 0.00344 0.00341 2.00708 D34 2.09179 0.00015 0.00000 0.00032 0.00050 2.09230 D35 -2.01585 0.00025 0.00000 0.00493 0.00495 -2.01090 D36 -0.00782 0.00012 0.00000 0.00575 0.00574 -0.00207 D37 -1.09569 -0.00030 0.00000 -0.02064 -0.02064 -1.11633 D38 -3.07375 -0.00001 0.00000 -0.01032 -0.01020 -3.08395 D39 0.66314 -0.00099 0.00000 -0.06502 -0.06517 0.59797 D40 1.63738 -0.00008 0.00000 0.01398 0.01401 1.65139 D41 -0.34067 0.00021 0.00000 0.02430 0.02444 -0.31623 D42 -2.88697 -0.00078 0.00000 -0.03040 -0.03052 -2.91750 Item Value Threshold Converged? Maximum Force 0.002401 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.041695 0.001800 NO RMS Displacement 0.012988 0.001200 NO Predicted change in Energy=-1.909588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318999 1.010151 0.041183 2 6 0 -1.150992 -1.191899 0.027517 3 1 0 -1.517952 0.993643 1.109458 4 1 0 -2.197314 1.175176 -0.577524 5 1 0 -1.347598 -1.219214 1.096078 6 1 0 -1.995700 -1.481457 -0.592357 7 6 0 -0.070278 1.435114 -0.406922 8 6 0 1.101040 1.192549 0.307426 9 1 0 0.031445 1.641755 -1.473445 10 1 0 2.057737 1.497687 -0.108683 11 1 0 1.063735 1.191633 1.393608 12 6 0 0.146709 -1.417397 -0.426161 13 6 0 1.269479 -1.009526 0.290911 14 1 0 0.276393 -1.592489 -1.495306 15 1 0 2.260178 -1.160382 -0.130262 16 1 0 1.235868 -1.029217 1.377040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208492 0.000000 3 H 1.086768 2.466141 0.000000 4 H 1.086954 2.657801 1.827675 0.000000 5 H 2.466514 1.086841 2.219445 3.042378 0.000000 6 H 2.658460 1.087023 3.041470 2.664314 1.827463 7 C 1.393089 2.873652 2.142444 2.149641 3.306965 8 C 2.441463 3.291745 2.746259 3.415052 3.526244 9 H 2.125258 3.417695 3.080920 2.446986 4.085261 10 H 3.415040 4.189077 3.810969 4.292935 4.519879 11 H 2.745799 3.528802 2.604813 3.810522 3.422753 12 C 2.873970 1.393091 3.307921 3.498398 2.142299 13 C 3.292670 2.441581 3.528807 4.188765 2.746153 14 H 3.417574 2.125298 4.085652 3.823810 3.080902 15 H 4.189405 3.414963 4.522278 5.052139 3.810961 16 H 3.531414 2.746776 3.427403 4.523981 2.605635 6 7 8 9 10 6 H 0.000000 7 C 3.499718 0.000000 8 C 4.189238 1.393240 0.000000 9 H 3.826237 1.091109 2.125399 0.000000 10 H 5.053671 2.149723 1.086980 2.447282 0.000000 11 H 4.522125 2.141770 1.086823 3.080296 1.827180 12 C 2.149800 2.860817 2.874146 3.235507 3.500076 13 C 3.415300 2.873706 2.208569 3.416865 2.658410 14 H 2.447458 3.235915 3.418526 3.243581 3.826891 15 H 4.292914 3.499167 2.659221 3.824050 2.665854 16 H 3.811308 3.310811 2.469514 4.087786 3.044354 11 12 13 14 15 11 H 0.000000 12 C 3.310519 0.000000 13 C 2.470500 1.393256 0.000000 14 H 4.088651 1.091121 2.125238 0.000000 15 H 3.047233 2.149503 1.087028 2.446520 0.000000 16 H 2.227573 2.142075 1.086827 3.080298 1.827122 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 1.105286 -1.220175 -0.175729 2 6 0 -1.103205 -1.221276 -0.177172 3 1 0 1.111322 -1.302749 -1.259339 4 1 0 1.332936 -2.145451 0.347253 5 1 0 -1.108123 -1.302307 -1.260977 6 1 0 -1.331374 -2.147665 0.343750 7 6 0 1.430251 0.001054 0.410526 8 6 0 1.103484 1.221287 -0.177156 9 1 0 1.621248 0.001787 1.484788 10 1 0 1.331576 2.147483 0.344056 11 1 0 1.112798 1.302064 -1.260933 12 6 0 -1.430565 -0.001180 0.410113 13 6 0 -1.105084 1.220304 -0.175722 14 1 0 -1.622330 -0.001818 1.484250 15 1 0 -1.334275 2.145247 0.347327 16 1 0 -1.114774 1.303319 -1.259331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409183 3.5606631 2.2762213 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0539753512 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000232 0.000237 -0.001174 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543087194 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0102 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 0.000058996 0.000010574 0.000054164 2 6 0.000021534 -0.000134360 0.000138859 3 1 0.000022128 0.000120804 0.000003261 4 1 -0.000059998 -0.000072952 0.000030127 5 1 0.000056048 -0.000088211 -0.000025739 6 1 -0.000027018 0.000129076 0.000006541 7 6 -0.000037930 -0.000082195 -0.000241357 8 6 -0.000008724 0.000005875 0.000154806 9 1 -0.000002990 -0.000091310 -0.000049981 10 1 0.000057449 -0.000131794 -0.000013263 11 1 0.000000257 -0.000141309 0.000029913 12 6 -0.000055099 0.000126009 -0.000283141 13 6 0.000035094 -0.000012302 0.000214642 14 1 -0.000036540 0.000084519 -0.000048086 15 1 0.000022359 0.000155687 0.000008543 16 1 -0.000045565 0.000121891 0.000020712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283141 RMS 0.000095835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344982 RMS 0.000086317 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03086 0.00570 0.01074 0.01395 0.01926 Eigenvalues --- 0.02130 0.03997 0.04448 0.05134 0.05562 Eigenvalues --- 0.05968 0.06347 0.06416 0.06578 0.06659 Eigenvalues --- 0.07252 0.07791 0.08217 0.08323 0.08412 Eigenvalues --- 0.08788 0.09853 0.11641 0.14966 0.14999 Eigenvalues --- 0.15912 0.19310 0.23669 0.34334 0.34341 Eigenvalues --- 0.34427 0.34436 0.34439 0.34442 0.34531 Eigenvalues --- 0.34538 0.34598 0.34909 0.38475 0.39572 Eigenvalues --- 0.41414 0.438021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D25 D20 D41 1 0.64593 -0.53996 -0.14576 0.13310 0.12925 D14 D23 A18 D40 A9 1 -0.12343 0.12246 -0.11317 0.11193 0.10919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.39243 -0.53996 -0.00020 -0.03086 2 R2 -0.00383 -0.00082 0.00002 0.00570 3 R3 -0.00425 -0.00221 0.00008 0.01074 4 R4 -0.04571 0.08331 -0.00001 0.01395 5 R5 -0.00367 0.00244 0.00004 0.01926 6 R6 -0.00437 0.00116 -0.00008 0.02130 7 R7 -0.03624 0.08434 0.00003 0.03997 8 R8 0.02851 -0.08870 0.00001 0.04448 9 R9 -0.00020 -0.00038 0.00004 0.05134 10 R10 0.00097 -0.00477 0.00000 0.05562 11 R11 0.00051 -0.00354 0.00006 0.05968 12 R12 -0.58462 0.64593 -0.00008 0.06347 13 R13 0.02686 -0.09203 -0.00016 0.06416 14 R14 -0.00019 0.00052 -0.00002 0.06578 15 R15 0.00113 -0.00144 -0.00017 0.06659 16 R16 0.00036 -0.00034 -0.00020 0.07252 17 A1 0.00605 0.02761 0.00002 0.07791 18 A2 -0.02555 0.00552 -0.00016 0.08217 19 A3 -0.03073 0.10389 0.00000 0.08323 20 A4 -0.09650 -0.00382 -0.00007 0.08412 21 A5 0.05402 -0.03479 0.00005 0.08788 22 A6 0.06425 -0.03309 -0.00002 0.09853 23 A7 -0.05435 0.03080 0.00049 0.11641 24 A8 -0.02665 0.01455 -0.00001 0.14966 25 A9 -0.02661 0.10919 -0.00002 0.14999 26 A10 0.01420 -0.01695 0.00001 0.15912 27 A11 0.01893 -0.03577 -0.00001 0.19310 28 A12 0.02154 -0.02896 -0.00042 0.23669 29 A13 -0.02501 0.00393 0.00004 0.34334 30 A14 0.01018 0.00360 0.00001 0.34341 31 A15 -0.01747 0.00995 -0.00002 0.34427 32 A16 -0.00851 0.03476 0.00001 0.34436 33 A17 0.02452 0.03147 0.00003 0.34439 34 A18 0.18503 -0.11317 -0.00003 0.34442 35 A19 -0.12749 0.03440 0.00002 0.34531 36 A20 0.03772 0.01466 -0.00001 0.34538 37 A21 -0.02454 -0.09426 0.00000 0.34598 38 A22 -0.01130 0.00125 0.00008 0.34909 39 A23 0.00090 0.00491 0.00006 0.38475 40 A24 -0.00630 0.01141 -0.00008 0.39572 41 A25 0.12677 -0.10520 -0.00001 0.41414 42 A26 0.01775 0.03155 0.00015 0.43802 43 A27 -0.04790 -0.09279 0.000001000.00000 44 A28 -0.02951 0.03724 0.000001000.00000 45 A29 -0.00716 0.02910 0.000001000.00000 46 A30 -0.01733 0.01986 0.000001000.00000 47 D1 -0.05263 -0.00041 0.000001000.00000 48 D2 -0.05388 -0.00892 0.000001000.00000 49 D3 -0.05315 0.01224 0.000001000.00000 50 D4 0.04784 -0.00365 0.000001000.00000 51 D5 0.04659 -0.01216 0.000001000.00000 52 D6 0.04732 0.00900 0.000001000.00000 53 D7 0.00073 -0.01378 0.000001000.00000 54 D8 -0.00052 -0.02229 0.000001000.00000 55 D9 0.00021 -0.00113 0.000001000.00000 56 D10 0.19450 -0.05846 0.000001000.00000 57 D11 0.09326 -0.00337 0.000001000.00000 58 D12 0.20078 0.02485 0.000001000.00000 59 D13 0.09953 0.07994 0.000001000.00000 60 D14 0.21658 -0.12343 0.000001000.00000 61 D15 0.11534 -0.06834 0.000001000.00000 62 D16 -0.14806 0.05086 0.000001000.00000 63 D17 -0.09628 -0.00484 0.000001000.00000 64 D18 -0.07381 -0.03902 0.000001000.00000 65 D19 -0.02204 -0.09473 0.000001000.00000 66 D20 -0.18986 0.13310 0.000001000.00000 67 D21 -0.13808 0.07739 0.000001000.00000 68 D22 0.08307 -0.09195 0.000001000.00000 69 D23 -0.18134 0.12246 0.000001000.00000 70 D24 -0.09274 -0.04645 0.000001000.00000 71 D25 0.17877 -0.14576 0.000001000.00000 72 D26 -0.08564 0.06865 0.000001000.00000 73 D27 0.00295 -0.10027 0.000001000.00000 74 D28 0.00468 -0.00286 0.000001000.00000 75 D29 0.03430 0.00735 0.000001000.00000 76 D30 0.00684 0.00880 0.000001000.00000 77 D31 -0.08203 0.00052 0.000001000.00000 78 D32 -0.05240 0.01072 0.000001000.00000 79 D33 -0.07987 0.01218 0.000001000.00000 80 D34 0.05087 -0.01374 0.000001000.00000 81 D35 0.08050 -0.00354 0.000001000.00000 82 D36 0.05303 -0.00208 0.000001000.00000 83 D37 0.06729 0.05754 0.000001000.00000 84 D38 -0.03122 0.07486 0.000001000.00000 85 D39 0.08336 -0.10573 0.000001000.00000 86 D40 0.01696 0.11193 0.000001000.00000 87 D41 -0.08154 0.12925 0.000001000.00000 88 D42 0.03304 -0.05135 0.000001000.00000 RFO step: Lambda0=1.272111389D-06 Lambda=-6.00982392D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140414 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17345 -0.00004 0.00000 -0.00130 -0.00130 4.17214 R2 2.05369 0.00000 0.00000 -0.00004 -0.00004 2.05366 R3 2.05405 0.00002 0.00000 0.00001 0.00001 2.05406 R4 2.63256 -0.00002 0.00000 0.00016 0.00016 2.63271 R5 2.05383 -0.00003 0.00000 -0.00010 -0.00010 2.05373 R6 2.05417 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R7 2.63256 -0.00003 0.00000 0.00017 0.00017 2.63273 R8 2.63284 0.00010 0.00000 -0.00059 -0.00059 2.63225 R9 2.06190 0.00003 0.00000 -0.00005 -0.00005 2.06184 R10 2.05409 0.00002 0.00000 -0.00001 -0.00001 2.05409 R11 2.05380 0.00003 0.00000 0.00003 0.00003 2.05383 R12 4.17359 -0.00034 0.00000 0.00469 0.00469 4.17828 R13 2.63287 0.00013 0.00000 -0.00058 -0.00058 2.63230 R14 2.06192 0.00003 0.00000 -0.00006 -0.00006 2.06185 R15 2.05418 0.00000 0.00000 -0.00007 -0.00007 2.05412 R16 2.05381 0.00002 0.00000 0.00001 0.00001 2.05381 A1 1.57566 0.00015 0.00000 0.00177 0.00177 1.57743 A2 1.78168 -0.00011 0.00000 -0.00114 -0.00114 1.78054 A3 1.80697 -0.00003 0.00000 -0.00038 -0.00038 1.80659 A4 1.99753 -0.00002 0.00000 -0.00004 -0.00004 1.99750 A5 2.07707 -0.00007 0.00000 -0.00064 -0.00064 2.07643 A6 2.08852 0.00008 0.00000 0.00056 0.00056 2.08908 A7 1.57601 0.00015 0.00000 0.00179 0.00180 1.57781 A8 1.78239 -0.00014 0.00000 -0.00135 -0.00135 1.78103 A9 1.80727 -0.00004 0.00000 -0.00051 -0.00051 1.80676 A10 1.99697 0.00000 0.00000 0.00012 0.00012 1.99709 A11 2.07673 -0.00006 0.00000 -0.00049 -0.00049 2.07625 A12 2.08868 0.00008 0.00000 0.00044 0.00044 2.08912 A13 2.13596 -0.00019 0.00000 -0.00026 -0.00026 2.13571 A14 2.04402 0.00009 0.00000 0.00009 0.00009 2.04411 A15 2.04403 0.00010 0.00000 0.00029 0.00030 2.04432 A16 2.08840 0.00006 0.00000 0.00087 0.00087 2.08927 A17 2.07569 0.00001 0.00000 0.00081 0.00081 2.07649 A18 1.80686 0.00002 0.00000 -0.00146 -0.00146 1.80540 A19 1.99658 0.00000 0.00000 0.00085 0.00085 1.99742 A20 1.78228 -0.00017 0.00000 -0.00202 -0.00202 1.78025 A21 1.58005 -0.00001 0.00000 -0.00139 -0.00138 1.57866 A22 2.13611 -0.00019 0.00000 -0.00024 -0.00024 2.13587 A23 2.04406 0.00008 0.00000 0.00003 0.00003 2.04409 A24 2.04374 0.00011 0.00000 0.00034 0.00034 2.04407 A25 1.80727 0.00000 0.00000 -0.00164 -0.00164 1.80563 A26 1.78316 -0.00019 0.00000 -0.00233 -0.00233 1.78084 A27 1.57903 0.00002 0.00000 -0.00097 -0.00097 1.57806 A28 2.08795 0.00007 0.00000 0.00096 0.00095 2.08890 A29 2.07615 0.00001 0.00000 0.00075 0.00074 2.07689 A30 1.99641 0.00001 0.00000 0.00088 0.00087 1.99728 D1 -0.00143 0.00000 0.00000 0.00074 0.00074 -0.00070 D2 2.00716 0.00001 0.00000 0.00115 0.00114 2.00831 D3 -2.09556 0.00003 0.00000 0.00081 0.00081 -2.09474 D4 -2.01045 0.00000 0.00000 0.00047 0.00047 -2.00997 D5 -0.00185 0.00001 0.00000 0.00088 0.00088 -0.00097 D6 2.17861 0.00003 0.00000 0.00055 0.00055 2.17916 D7 2.09289 -0.00003 0.00000 0.00051 0.00051 2.09341 D8 -2.18170 -0.00002 0.00000 0.00092 0.00092 -2.18078 D9 -0.00123 -0.00001 0.00000 0.00059 0.00059 -0.00064 D10 -1.11734 -0.00012 0.00000 -0.00271 -0.00271 -1.12004 D11 1.65068 -0.00010 0.00000 -0.00225 -0.00225 1.64843 D12 0.59307 0.00002 0.00000 -0.00104 -0.00104 0.59204 D13 -2.92210 0.00004 0.00000 -0.00058 -0.00058 -2.92268 D14 -3.08317 0.00000 0.00000 -0.00129 -0.00129 -3.08446 D15 -0.31516 0.00002 0.00000 -0.00083 -0.00083 -0.31599 D16 1.11782 0.00014 0.00000 0.00239 0.00239 1.12020 D17 -1.64984 0.00010 0.00000 0.00192 0.00192 -1.64791 D18 -0.59308 0.00001 0.00000 0.00072 0.00072 -0.59237 D19 2.92245 -0.00003 0.00000 0.00025 0.00025 2.92270 D20 3.08483 -0.00003 0.00000 0.00054 0.00054 3.08537 D21 0.31718 -0.00006 0.00000 0.00008 0.00008 0.31725 D22 3.08521 -0.00003 0.00000 -0.00161 -0.00161 3.08359 D23 -0.59634 0.00014 0.00000 0.00378 0.00378 -0.59256 D24 1.11877 0.00014 0.00000 0.00153 0.00153 1.12030 D25 0.31720 -0.00006 0.00000 -0.00203 -0.00203 0.31516 D26 2.91883 0.00011 0.00000 0.00336 0.00336 2.92220 D27 -1.64924 0.00012 0.00000 0.00112 0.00112 -1.64813 D28 -0.00182 0.00000 0.00000 0.00072 0.00072 -0.00110 D29 2.17818 0.00000 0.00000 0.00005 0.00005 2.17822 D30 -2.09619 -0.00001 0.00000 0.00046 0.00046 -2.09572 D31 -2.18174 0.00000 0.00000 0.00127 0.00127 -2.18047 D32 -0.00175 0.00000 0.00000 0.00060 0.00060 -0.00115 D33 2.00708 -0.00001 0.00000 0.00101 0.00101 2.00809 D34 2.09230 0.00002 0.00000 0.00095 0.00095 2.09325 D35 -2.01090 0.00002 0.00000 0.00028 0.00028 -2.01062 D36 -0.00207 0.00001 0.00000 0.00069 0.00069 -0.00138 D37 -1.11633 -0.00016 0.00000 -0.00247 -0.00247 -1.11880 D38 -3.08395 0.00004 0.00000 0.00115 0.00115 -3.08280 D39 0.59797 -0.00014 0.00000 -0.00435 -0.00436 0.59361 D40 1.65139 -0.00014 0.00000 -0.00207 -0.00207 1.64932 D41 -0.31623 0.00006 0.00000 0.00155 0.00155 -0.31468 D42 -2.91750 -0.00011 0.00000 -0.00395 -0.00395 -2.92145 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006131 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-2.370295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318782 1.009713 0.041578 2 6 0 -1.150947 -1.191656 0.027435 3 1 0 -1.516717 0.994986 1.110047 4 1 0 -2.197720 1.173655 -0.576543 5 1 0 -1.347020 -1.221111 1.095981 6 1 0 -1.995965 -1.479606 -0.592700 7 6 0 -0.070199 1.434208 -0.407608 8 6 0 1.100801 1.193790 0.307378 9 1 0 0.031371 1.638780 -1.474515 10 1 0 2.058047 1.496573 -0.109182 11 1 0 1.063436 1.191735 1.393573 12 6 0 0.146808 -1.416441 -0.426725 13 6 0 1.269202 -1.010779 0.291596 14 1 0 0.276516 -1.589245 -1.496203 15 1 0 2.260335 -1.159359 -0.129272 16 1 0 1.234583 -1.029115 1.377721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207804 0.000000 3 H 1.086748 2.467234 0.000000 4 H 1.086960 2.656167 1.827642 0.000000 5 H 2.467618 1.086786 2.222629 3.042356 0.000000 6 H 2.656614 1.086986 3.041814 2.660970 1.827455 7 C 1.393171 2.872707 2.142104 2.150064 3.307835 8 C 2.441090 3.292278 2.745032 3.414962 3.527814 9 H 2.125365 3.415421 3.080748 2.447762 4.084898 10 H 3.415075 4.188422 3.810124 4.293513 4.520255 11 H 2.745175 3.528509 2.603130 3.810095 3.423548 12 C 2.872888 1.393182 3.308166 3.496835 2.142034 13 C 3.292804 2.441232 3.529065 4.188671 2.745158 14 H 3.415309 2.125371 4.084908 3.821156 3.080717 15 H 4.188573 3.415032 4.521419 5.051461 3.810258 16 H 3.530124 2.745987 3.426118 4.522394 2.604018 6 7 8 9 10 6 H 0.000000 7 C 3.497592 0.000000 8 C 4.188932 1.392927 0.000000 9 H 3.822568 1.091080 2.125285 0.000000 10 H 5.052370 2.149971 1.086976 2.447809 0.000000 11 H 4.521203 2.142003 1.086840 3.080736 1.827690 12 C 2.150119 2.858961 2.874424 3.231960 3.498473 13 C 3.415126 2.874168 2.211048 3.416363 2.658893 14 H 2.447960 3.232108 3.417255 3.237393 3.823604 15 H 4.293415 3.497920 2.659416 3.821981 2.663700 16 H 3.810766 3.310260 2.470798 4.086641 3.044351 11 12 13 14 15 11 H 0.000000 12 C 3.310026 0.000000 13 C 2.471389 1.392951 0.000000 14 H 4.087041 1.091086 2.125152 0.000000 15 H 3.046189 2.149782 1.086991 2.447210 0.000000 16 H 2.227492 2.142265 1.086832 3.080760 1.827611 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 1.104472 -1.220256 -0.176311 2 6 0 -1.103331 -1.220864 -0.177116 3 1 0 1.112097 -1.301589 -1.259984 4 1 0 1.330857 -2.146273 0.345920 5 1 0 -1.110532 -1.301450 -1.260886 6 1 0 -1.330112 -2.147438 0.344007 7 6 0 1.429386 0.000544 0.411060 8 6 0 1.105109 1.220833 -0.177144 9 1 0 1.618414 0.000792 1.485641 10 1 0 1.331126 2.147239 0.344589 11 1 0 1.113231 1.301541 -1.260953 12 6 0 -1.429575 -0.000658 0.410779 13 6 0 -1.105939 1.220367 -0.176308 14 1 0 -1.618979 -0.001158 1.485300 15 1 0 -1.332573 2.145975 0.346604 16 1 0 -1.114260 1.302566 -1.259995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409475 3.5611595 2.2769324 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0670461256 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000027 0.000154 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543091179 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0102 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 -0.000056767 -0.000268875 0.000081116 2 6 -0.000105040 0.000162299 0.000135819 3 1 -0.000014327 0.000100351 0.000035494 4 1 -0.000026719 -0.000031936 0.000021371 5 1 0.000013221 -0.000073608 0.000024210 6 1 -0.000014778 0.000066632 -0.000001840 7 6 0.000143117 0.000077189 -0.000155355 8 6 -0.000060687 0.000076873 0.000046637 9 1 0.000017062 -0.000052143 -0.000051877 10 1 0.000017942 -0.000060309 0.000016369 11 1 -0.000002364 -0.000079188 -0.000011094 12 6 0.000153252 -0.000011493 -0.000174643 13 6 -0.000034066 -0.000094570 0.000069292 14 1 -0.000003071 0.000049360 -0.000051992 15 1 0.000011121 0.000074050 0.000026398 16 1 -0.000037895 0.000065369 -0.000009904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268875 RMS 0.000082593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165103 RMS 0.000056597 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03495 0.00573 0.01383 0.01443 0.01753 Eigenvalues --- 0.02015 0.03981 0.04356 0.05089 0.05551 Eigenvalues --- 0.05763 0.06220 0.06361 0.06572 0.06599 Eigenvalues --- 0.07001 0.07792 0.08139 0.08320 0.08396 Eigenvalues --- 0.08765 0.09826 0.10654 0.14969 0.14998 Eigenvalues --- 0.15897 0.19299 0.23011 0.34334 0.34340 Eigenvalues --- 0.34425 0.34436 0.34439 0.34442 0.34528 Eigenvalues --- 0.34537 0.34598 0.34872 0.38462 0.39501 Eigenvalues --- 0.41349 0.436601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D23 D25 D39 1 0.59050 -0.56724 0.13905 -0.13283 -0.12876 D41 D20 D14 D19 A18 1 0.11936 0.11835 -0.11727 -0.11503 -0.10783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.39236 -0.56724 0.00015 -0.03495 2 R2 -0.00385 0.00423 0.00004 0.00573 3 R3 -0.00425 -0.00084 0.00000 0.01383 4 R4 -0.04575 0.09436 0.00002 0.01443 5 R5 -0.00370 0.00562 0.00013 0.01753 6 R6 -0.00439 0.00090 0.00005 0.02015 7 R7 -0.03634 0.09532 0.00002 0.03981 8 R8 0.02848 -0.09292 0.00005 0.04356 9 R9 -0.00020 0.00169 0.00006 0.05089 10 R10 0.00096 -0.00497 -0.00006 0.05551 11 R11 0.00051 -0.00426 0.00011 0.05763 12 R12 -0.58502 0.59050 0.00008 0.06220 13 R13 0.02683 -0.09600 0.00002 0.06361 14 R14 -0.00020 0.00227 0.00001 0.06572 15 R15 0.00112 -0.00274 -0.00005 0.06599 16 R16 0.00036 -0.00161 -0.00009 0.07001 17 A1 0.00593 0.07451 0.00001 0.07792 18 A2 -0.02578 -0.00674 -0.00006 0.08139 19 A3 -0.03072 0.10271 0.00000 0.08320 20 A4 -0.09620 -0.01429 -0.00003 0.08396 21 A5 0.05389 -0.04594 0.00003 0.08765 22 A6 0.06428 -0.02827 0.00001 0.09826 23 A7 -0.05437 0.07505 0.00023 0.10654 24 A8 -0.02689 -0.00551 0.00002 0.14969 25 A9 -0.02652 0.10469 -0.00002 0.14998 26 A10 0.01424 -0.01953 0.00000 0.15897 27 A11 0.01892 -0.04553 -0.00001 0.19299 28 A12 0.02158 -0.02588 -0.00029 0.23011 29 A13 -0.02498 -0.01812 -0.00001 0.34334 30 A14 0.01018 0.01348 0.00001 0.34340 31 A15 -0.01747 0.01561 0.00000 0.34425 32 A16 -0.00800 0.04601 0.00001 0.34436 33 A17 0.02486 0.03119 0.00000 0.34439 34 A18 0.18504 -0.10783 0.00003 0.34442 35 A19 -0.12693 0.03269 0.00002 0.34528 36 A20 0.03739 -0.00325 -0.00003 0.34537 37 A21 -0.02480 -0.10339 0.00000 0.34598 38 A22 -0.01128 -0.02108 0.00007 0.34872 39 A23 0.00090 0.01335 -0.00002 0.38462 40 A24 -0.00633 0.01987 0.00011 0.39501 41 A25 0.12698 -0.10254 0.00012 0.41349 42 A26 0.01735 0.00754 0.00014 0.43660 43 A27 -0.04827 -0.09783 0.000001000.00000 44 A28 -0.02912 0.05018 0.000001000.00000 45 A29 -0.00687 0.02572 0.000001000.00000 46 A30 -0.01717 0.02225 0.000001000.00000 47 D1 -0.05241 0.00026 0.000001000.00000 48 D2 -0.05366 -0.00248 0.000001000.00000 49 D3 -0.05286 0.01106 0.000001000.00000 50 D4 0.04783 -0.00208 0.000001000.00000 51 D5 0.04659 -0.00482 0.000001000.00000 52 D6 0.04738 0.00872 0.000001000.00000 53 D7 0.00075 -0.01149 0.000001000.00000 54 D8 -0.00050 -0.01423 0.000001000.00000 55 D9 0.00030 -0.00068 0.000001000.00000 56 D10 0.19449 -0.06610 0.000001000.00000 57 D11 0.09326 -0.02912 0.000001000.00000 58 D12 0.20063 0.06855 0.000001000.00000 59 D13 0.09940 0.10553 0.000001000.00000 60 D14 0.21691 -0.11727 0.000001000.00000 61 D15 0.11567 -0.08029 0.000001000.00000 62 D16 -0.14825 0.06299 0.000001000.00000 63 D17 -0.09635 0.02154 0.000001000.00000 64 D18 -0.07405 -0.07358 0.000001000.00000 65 D19 -0.02215 -0.11503 0.000001000.00000 66 D20 -0.19027 0.11835 0.000001000.00000 67 D21 -0.13837 0.07690 0.000001000.00000 68 D22 0.08282 -0.09627 0.000001000.00000 69 D23 -0.18099 0.13905 0.000001000.00000 70 D24 -0.09264 -0.03770 0.000001000.00000 71 D25 0.17852 -0.13283 0.000001000.00000 72 D26 -0.08529 0.10249 0.000001000.00000 73 D27 0.00306 -0.07427 0.000001000.00000 74 D28 0.00481 0.00080 0.000001000.00000 75 D29 0.03418 0.01624 0.000001000.00000 76 D30 0.00687 0.01656 0.000001000.00000 77 D31 -0.08148 -0.00307 0.000001000.00000 78 D32 -0.05210 0.01237 0.000001000.00000 79 D33 -0.07942 0.01269 0.000001000.00000 80 D34 0.05088 -0.01167 0.000001000.00000 81 D35 0.08025 0.00377 0.000001000.00000 82 D36 0.05294 0.00409 0.000001000.00000 83 D37 0.06722 0.04007 0.000001000.00000 84 D38 -0.03106 0.07922 0.000001000.00000 85 D39 0.08311 -0.12876 0.000001000.00000 86 D40 0.01677 0.08021 0.000001000.00000 87 D41 -0.08151 0.11936 0.000001000.00000 88 D42 0.03266 -0.08862 0.000001000.00000 RFO step: Lambda0=6.249332190D-07 Lambda=-3.23380729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185861 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17214 -0.00015 0.00000 0.00120 0.00120 4.17334 R2 2.05366 0.00004 0.00000 0.00010 0.00010 2.05376 R3 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R4 2.63271 0.00015 0.00000 -0.00014 -0.00014 2.63257 R5 2.05373 0.00002 0.00000 0.00005 0.00005 2.05378 R6 2.05410 -0.00001 0.00000 -0.00003 -0.00003 2.05408 R7 2.63273 0.00014 0.00000 -0.00014 -0.00014 2.63260 R8 2.63225 -0.00002 0.00000 0.00044 0.00044 2.63269 R9 2.06184 0.00004 0.00000 0.00007 0.00007 2.06191 R10 2.05409 -0.00001 0.00000 0.00000 0.00000 2.05409 R11 2.05383 -0.00001 0.00000 -0.00001 -0.00001 2.05382 R12 4.17828 -0.00008 0.00000 -0.00433 -0.00433 4.17394 R13 2.63230 -0.00001 0.00000 0.00038 0.00038 2.63268 R14 2.06185 0.00004 0.00000 0.00006 0.00006 2.06192 R15 2.05412 -0.00001 0.00000 -0.00003 -0.00003 2.05408 R16 2.05381 -0.00001 0.00000 -0.00002 -0.00002 2.05379 A1 1.57743 0.00010 0.00000 0.00149 0.00149 1.57892 A2 1.78054 -0.00007 0.00000 -0.00120 -0.00120 1.77935 A3 1.80659 0.00001 0.00000 -0.00065 -0.00065 1.80594 A4 1.99750 -0.00002 0.00000 0.00000 0.00000 1.99750 A5 2.07643 -0.00004 0.00000 -0.00029 -0.00029 2.07614 A6 2.08908 0.00003 0.00000 0.00049 0.00049 2.08957 A7 1.57781 0.00009 0.00000 0.00132 0.00132 1.57913 A8 1.78103 -0.00009 0.00000 -0.00146 -0.00146 1.77957 A9 1.80676 0.00001 0.00000 -0.00086 -0.00086 1.80589 A10 1.99709 0.00000 0.00000 0.00017 0.00017 1.99726 A11 2.07625 -0.00003 0.00000 0.00009 0.00009 2.07634 A12 2.08912 0.00003 0.00000 0.00030 0.00030 2.08942 A13 2.13571 -0.00017 0.00000 -0.00092 -0.00092 2.13478 A14 2.04411 0.00010 0.00000 0.00018 0.00018 2.04428 A15 2.04432 0.00006 0.00000 0.00003 0.00003 2.04436 A16 2.08927 0.00004 0.00000 0.00015 0.00015 2.08941 A17 2.07649 0.00000 0.00000 -0.00010 -0.00010 2.07640 A18 1.80540 0.00001 0.00000 0.00043 0.00043 1.80583 A19 1.99742 0.00000 0.00000 0.00012 0.00012 1.99755 A20 1.78025 -0.00008 0.00000 -0.00148 -0.00148 1.77877 A21 1.57866 -0.00001 0.00000 0.00073 0.00073 1.57940 A22 2.13587 -0.00017 0.00000 -0.00082 -0.00082 2.13505 A23 2.04409 0.00008 0.00000 0.00009 0.00009 2.04418 A24 2.04407 0.00008 0.00000 -0.00001 -0.00001 2.04406 A25 1.80563 0.00001 0.00000 0.00012 0.00012 1.80575 A26 1.78084 -0.00010 0.00000 -0.00205 -0.00205 1.77878 A27 1.57806 0.00000 0.00000 0.00130 0.00130 1.57936 A28 2.08890 0.00005 0.00000 0.00034 0.00034 2.08924 A29 2.07689 -0.00001 0.00000 -0.00017 -0.00017 2.07672 A30 1.99728 0.00000 0.00000 0.00017 0.00017 1.99745 D1 -0.00070 0.00000 0.00000 0.00157 0.00157 0.00088 D2 2.00831 0.00001 0.00000 0.00191 0.00191 2.01021 D3 -2.09474 0.00001 0.00000 0.00123 0.00123 -2.09351 D4 -2.00997 0.00000 0.00000 0.00134 0.00134 -2.00863 D5 -0.00097 0.00001 0.00000 0.00168 0.00168 0.00070 D6 2.17916 0.00001 0.00000 0.00100 0.00100 2.18016 D7 2.09341 -0.00001 0.00000 0.00160 0.00160 2.09501 D8 -2.18078 0.00000 0.00000 0.00193 0.00193 -2.17884 D9 -0.00064 0.00000 0.00000 0.00126 0.00126 0.00062 D10 -1.12004 -0.00007 0.00000 -0.00117 -0.00117 -1.12121 D11 1.64843 -0.00007 0.00000 -0.00331 -0.00331 1.64512 D12 0.59204 0.00004 0.00000 0.00013 0.00013 0.59216 D13 -2.92268 0.00004 0.00000 -0.00201 -0.00201 -2.92469 D14 -3.08446 -0.00001 0.00000 0.00056 0.00056 -3.08390 D15 -0.31599 -0.00001 0.00000 -0.00159 -0.00159 -0.31757 D16 1.12020 0.00008 0.00000 0.00035 0.00035 1.12056 D17 -1.64791 0.00007 0.00000 0.00259 0.00259 -1.64532 D18 -0.59237 -0.00002 0.00000 -0.00074 -0.00074 -0.59311 D19 2.92270 -0.00003 0.00000 0.00150 0.00150 2.92420 D20 3.08537 -0.00001 0.00000 -0.00195 -0.00195 3.08342 D21 0.31725 -0.00002 0.00000 0.00029 0.00029 0.31755 D22 3.08359 -0.00001 0.00000 -0.00106 -0.00106 3.08254 D23 -0.59256 0.00007 0.00000 -0.00067 -0.00067 -0.59323 D24 1.12030 0.00007 0.00000 0.00042 0.00042 1.12072 D25 0.31516 -0.00001 0.00000 0.00106 0.00106 0.31622 D26 2.92220 0.00007 0.00000 0.00144 0.00144 2.92364 D27 -1.64813 0.00006 0.00000 0.00253 0.00253 -1.64559 D28 -0.00110 0.00000 0.00000 0.00137 0.00137 0.00027 D29 2.17822 0.00002 0.00000 0.00090 0.00090 2.17913 D30 -2.09572 0.00001 0.00000 0.00117 0.00117 -2.09456 D31 -2.18047 -0.00001 0.00000 0.00168 0.00168 -2.17880 D32 -0.00115 0.00000 0.00000 0.00121 0.00121 0.00006 D33 2.00809 0.00000 0.00000 0.00147 0.00147 2.00956 D34 2.09325 0.00000 0.00000 0.00154 0.00154 2.09479 D35 -2.01062 0.00002 0.00000 0.00107 0.00107 -2.00955 D36 -0.00138 0.00001 0.00000 0.00133 0.00133 -0.00005 D37 -1.11880 -0.00008 0.00000 -0.00212 -0.00212 -1.12092 D38 -3.08280 0.00001 0.00000 0.00020 0.00020 -3.08261 D39 0.59361 -0.00007 0.00000 -0.00055 -0.00055 0.59306 D40 1.64932 -0.00007 0.00000 -0.00434 -0.00434 1.64498 D41 -0.31468 0.00002 0.00000 -0.00202 -0.00202 -0.31670 D42 -2.92145 -0.00006 0.00000 -0.00277 -0.00277 -2.92423 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007775 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-1.304564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318504 1.009835 0.042410 2 6 0 -1.150865 -1.192178 0.027208 3 1 0 -1.515225 0.996337 1.111174 4 1 0 -2.198188 1.172829 -0.574908 5 1 0 -1.347165 -1.223583 1.095686 6 1 0 -1.995892 -1.478171 -0.593792 7 6 0 -0.070258 1.433488 -0.408274 8 6 0 1.100832 1.192660 0.306877 9 1 0 0.031142 1.635159 -1.475786 10 1 0 2.058427 1.493418 -0.110344 11 1 0 1.063617 1.192121 1.393075 12 6 0 0.146957 -1.415692 -0.427165 13 6 0 1.268593 -1.009668 0.292525 14 1 0 0.277129 -1.585130 -1.497161 15 1 0 2.260303 -1.156491 -0.127554 16 1 0 1.232846 -1.028806 1.378590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208437 0.000000 3 H 1.086802 2.469279 0.000000 4 H 1.086965 2.655690 1.827693 0.000000 5 H 2.469487 1.086814 2.226326 3.042682 0.000000 6 H 2.655895 1.086970 3.043212 2.658775 1.827565 7 C 1.393096 2.872538 2.141904 2.150301 3.309443 8 C 2.440605 3.291778 2.743937 3.414889 3.528900 9 H 2.125440 3.413205 3.080862 2.448519 4.084679 10 H 3.414798 4.186991 3.809223 4.293875 4.520470 11 H 2.744453 3.529079 2.601581 3.809554 3.425774 12 C 2.872500 1.393110 3.308659 3.495995 2.142051 13 C 3.291507 2.440795 3.527589 4.187399 2.744634 14 H 3.413234 2.125389 4.084105 3.818912 3.080892 15 H 4.186850 3.414863 4.519262 5.050149 3.809809 16 H 3.528571 2.744995 3.424121 4.520547 2.602773 6 7 8 9 10 6 H 0.000000 7 C 3.495746 0.000000 8 C 4.187390 1.393159 0.000000 9 H 3.818325 1.091116 2.125542 0.000000 10 H 5.049907 2.150268 1.086976 2.448347 0.000000 11 H 4.520917 2.142147 1.086836 3.081015 1.827757 12 C 2.150225 2.857511 2.872663 3.228113 3.495284 13 C 3.414955 2.872743 2.208755 3.413696 2.655481 14 H 2.448293 3.227756 3.413086 3.229742 3.817557 15 H 4.293722 3.495470 2.655488 3.818403 2.657643 16 H 3.810113 3.309661 2.470001 4.085127 3.043044 11 12 13 14 15 11 H 0.000000 12 C 3.309717 0.000000 13 C 2.470040 1.393154 0.000000 14 H 4.084746 1.091120 2.125355 0.000000 15 H 3.043082 2.150159 1.086974 2.447965 0.000000 16 H 2.227411 2.142332 1.086821 3.081044 1.827687 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 1.103837 -1.220557 -0.177206 2 6 0 -1.104600 -1.220145 -0.176727 3 1 0 1.112418 -1.300601 -1.261022 4 1 0 1.328824 -2.147423 0.344133 5 1 0 -1.113908 -1.301137 -1.260478 6 1 0 -1.329950 -2.146519 0.345340 7 6 0 1.428758 -0.000502 0.411529 8 6 0 1.104757 1.220048 -0.176835 9 1 0 1.615031 -0.000789 1.486628 10 1 0 1.329365 2.146453 0.345509 11 1 0 1.114301 1.300980 -1.260611 12 6 0 -1.428752 0.000419 0.411408 13 6 0 -1.103997 1.220650 -0.177192 14 1 0 -1.614711 0.000725 1.486566 15 1 0 -1.328278 2.147203 0.345023 16 1 0 -1.113110 1.301636 -1.260953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4412145 3.5638763 2.2786173 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1023795351 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000040 0.000318 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543092615 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0102 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 -0.000016979 -0.000076482 0.000034054 2 6 -0.000034889 0.000047977 0.000047356 3 1 -0.000016343 0.000021419 0.000018858 4 1 -0.000009257 -0.000014296 0.000012830 5 1 0.000006949 -0.000004104 0.000017869 6 1 -0.000010088 0.000016297 0.000005659 7 6 0.000057818 -0.000008620 -0.000066726 8 6 -0.000011316 -0.000070966 -0.000023048 9 1 0.000005834 0.000017146 -0.000007908 10 1 -0.000000432 0.000017981 0.000036753 11 1 -0.000002829 -0.000014329 -0.000005599 12 6 0.000060196 0.000040513 -0.000073320 13 6 -0.000012687 0.000068224 -0.000028462 14 1 0.000000873 -0.000028462 -0.000008123 15 1 0.000007792 -0.000010332 0.000035794 16 1 -0.000024642 -0.000001966 0.000004013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076482 RMS 0.000032427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083210 RMS 0.000023601 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03489 0.00531 0.01029 0.01401 0.01978 Eigenvalues --- 0.02102 0.03989 0.04053 0.05057 0.05618 Eigenvalues --- 0.05673 0.06186 0.06359 0.06567 0.06605 Eigenvalues --- 0.06928 0.07798 0.08123 0.08317 0.08397 Eigenvalues --- 0.08754 0.09814 0.10426 0.14954 0.14985 Eigenvalues --- 0.15894 0.19293 0.22745 0.34332 0.34340 Eigenvalues --- 0.34424 0.34435 0.34439 0.34440 0.34525 Eigenvalues --- 0.34535 0.34598 0.34864 0.38447 0.39388 Eigenvalues --- 0.41272 0.436381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D23 D39 D25 1 0.57458 -0.57332 0.13354 -0.12936 -0.12547 D19 D14 D20 D13 D41 1 -0.12122 -0.11814 0.11444 0.10897 0.10867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.39245 -0.57332 0.00003 -0.03489 2 R2 -0.00383 0.00489 0.00003 0.00531 3 R3 -0.00425 -0.00033 -0.00003 0.01029 4 R4 -0.04574 0.09448 -0.00001 0.01401 5 R5 -0.00369 0.00593 -0.00001 0.01978 6 R6 -0.00439 0.00099 0.00001 0.02102 7 R7 -0.03637 0.09574 -0.00001 0.03989 8 R8 0.02855 -0.09370 0.00004 0.04053 9 R9 -0.00019 0.00131 0.00001 0.05057 10 R10 0.00097 -0.00464 0.00003 0.05618 11 R11 0.00051 -0.00394 0.00001 0.05673 12 R12 -0.58531 0.57458 0.00000 0.06186 13 R13 0.02685 -0.09676 0.00000 0.06359 14 R14 -0.00019 0.00178 0.00001 0.06567 15 R15 0.00111 -0.00280 0.00000 0.06605 16 R16 0.00035 -0.00158 -0.00006 0.06928 17 A1 0.00619 0.08660 0.00000 0.07798 18 A2 -0.02598 -0.00544 0.00001 0.08123 19 A3 -0.03069 0.10316 0.00000 0.08317 20 A4 -0.09625 -0.01780 -0.00002 0.08397 21 A5 0.05383 -0.04889 -0.00001 0.08754 22 A6 0.06435 -0.02870 0.00001 0.09814 23 A7 -0.05417 0.08671 0.00008 0.10426 24 A8 -0.02706 -0.00428 0.00001 0.14954 25 A9 -0.02660 0.10481 0.00001 0.14985 26 A10 0.01422 -0.02132 0.00000 0.15894 27 A11 0.01892 -0.04798 0.00000 0.19293 28 A12 0.02151 -0.02785 -0.00015 0.22745 29 A13 -0.02522 -0.01909 0.00000 0.34332 30 A14 0.01023 0.01192 0.00000 0.34340 31 A15 -0.01757 0.01461 0.00001 0.34424 32 A16 -0.00778 0.04620 0.00001 0.34435 33 A17 0.02474 0.03164 0.00000 0.34439 34 A18 0.18509 -0.10495 0.00002 0.34440 35 A19 -0.12698 0.03136 0.00001 0.34525 36 A20 0.03713 -0.00422 -0.00002 0.34535 37 A21 -0.02458 -0.10435 0.00000 0.34598 38 A22 -0.01133 -0.02201 0.00002 0.34864 39 A23 0.00082 0.01179 -0.00002 0.38447 40 A24 -0.00640 0.01871 0.00005 0.39388 41 A25 0.12699 -0.10081 0.00005 0.41272 42 A26 0.01703 0.00488 0.00005 0.43638 43 A27 -0.04807 -0.09826 0.000001000.00000 44 A28 -0.02893 0.05031 0.000001000.00000 45 A29 -0.00694 0.02585 0.000001000.00000 46 A30 -0.01717 0.02252 0.000001000.00000 47 D1 -0.05223 0.00558 0.000001000.00000 48 D2 -0.05343 0.00383 0.000001000.00000 49 D3 -0.05271 0.01552 0.000001000.00000 50 D4 0.04805 0.00389 0.000001000.00000 51 D5 0.04684 0.00214 0.000001000.00000 52 D6 0.04757 0.01383 0.000001000.00000 53 D7 0.00091 -0.00562 0.000001000.00000 54 D8 -0.00029 -0.00737 0.000001000.00000 55 D9 0.00043 0.00432 0.000001000.00000 56 D10 0.19424 -0.06523 0.000001000.00000 57 D11 0.09272 -0.03933 0.000001000.00000 58 D12 0.20068 0.08307 0.000001000.00000 59 D13 0.09917 0.10897 0.000001000.00000 60 D14 0.21694 -0.11814 0.000001000.00000 61 D15 0.11543 -0.09224 0.000001000.00000 62 D16 -0.14812 0.05848 0.000001000.00000 63 D17 -0.09596 0.02852 0.000001000.00000 64 D18 -0.07409 -0.09126 0.000001000.00000 65 D19 -0.02193 -0.12122 0.000001000.00000 66 D20 -0.19046 0.11444 0.000001000.00000 67 D21 -0.13829 0.08448 0.000001000.00000 68 D22 0.08283 -0.10011 0.000001000.00000 69 D23 -0.18106 0.13354 0.000001000.00000 70 D24 -0.09238 -0.04251 0.000001000.00000 71 D25 0.17874 -0.12547 0.000001000.00000 72 D26 -0.08515 0.10818 0.000001000.00000 73 D27 0.00353 -0.06787 0.000001000.00000 74 D28 0.00503 0.00605 0.000001000.00000 75 D29 0.03414 0.02142 0.000001000.00000 76 D30 0.00694 0.02180 0.000001000.00000 77 D31 -0.08106 0.00101 0.000001000.00000 78 D32 -0.05196 0.01638 0.000001000.00000 79 D33 -0.07915 0.01676 0.000001000.00000 80 D34 0.05124 -0.00601 0.000001000.00000 81 D35 0.08035 0.00936 0.000001000.00000 82 D36 0.05316 0.00973 0.000001000.00000 83 D37 0.06682 0.03893 0.000001000.00000 84 D38 -0.03112 0.08010 0.000001000.00000 85 D39 0.08297 -0.12936 0.000001000.00000 86 D40 0.01612 0.06749 0.000001000.00000 87 D41 -0.08182 0.10867 0.000001000.00000 88 D42 0.03227 -0.10080 0.000001000.00000 RFO step: Lambda0=1.820687850D-08 Lambda=-5.52560398D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064195 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17334 -0.00007 0.00000 -0.00215 -0.00215 4.17119 R2 2.05376 0.00002 0.00000 0.00009 0.00009 2.05385 R3 2.05407 0.00000 0.00000 0.00002 0.00002 2.05408 R4 2.63257 0.00006 0.00000 0.00012 0.00012 2.63269 R5 2.05378 0.00002 0.00000 0.00007 0.00007 2.05386 R6 2.05408 0.00000 0.00000 0.00003 0.00003 2.05410 R7 2.63260 0.00006 0.00000 0.00014 0.00014 2.63273 R8 2.63269 -0.00001 0.00000 0.00013 0.00013 2.63282 R9 2.06191 0.00001 0.00000 0.00000 0.00000 2.06192 R10 2.05409 -0.00001 0.00000 0.00000 0.00000 2.05408 R11 2.05382 -0.00001 0.00000 0.00001 0.00001 2.05383 R12 4.17394 -0.00006 0.00000 -0.00318 -0.00318 4.17076 R13 2.63268 -0.00002 0.00000 0.00007 0.00007 2.63275 R14 2.06192 0.00001 0.00000 0.00001 0.00001 2.06192 R15 2.05408 -0.00001 0.00000 0.00000 0.00000 2.05409 R16 2.05379 0.00000 0.00000 0.00003 0.00003 2.05383 A1 1.57892 0.00001 0.00000 0.00057 0.00057 1.57949 A2 1.77935 -0.00002 0.00000 0.00005 0.00005 1.77939 A3 1.80594 0.00001 0.00000 0.00023 0.00023 1.80617 A4 1.99750 -0.00001 0.00000 -0.00024 -0.00024 1.99726 A5 2.07614 -0.00001 0.00000 -0.00023 -0.00023 2.07591 A6 2.08957 0.00001 0.00000 0.00003 0.00003 2.08961 A7 1.57913 0.00000 0.00000 0.00037 0.00037 1.57950 A8 1.77957 -0.00002 0.00000 0.00010 0.00010 1.77968 A9 1.80589 0.00001 0.00000 0.00023 0.00023 1.80613 A10 1.99726 0.00000 0.00000 -0.00013 -0.00013 1.99713 A11 2.07634 -0.00001 0.00000 -0.00016 -0.00016 2.07618 A12 2.08942 0.00001 0.00000 -0.00007 -0.00007 2.08935 A13 2.13478 -0.00008 0.00000 -0.00046 -0.00046 2.13432 A14 2.04428 0.00005 0.00000 0.00017 0.00016 2.04445 A15 2.04436 0.00003 0.00000 0.00007 0.00007 2.04443 A16 2.08941 0.00002 0.00000 0.00002 0.00002 2.08943 A17 2.07640 -0.00001 0.00000 -0.00033 -0.00033 2.07607 A18 1.80583 0.00002 0.00000 0.00048 0.00048 1.80631 A19 1.99755 -0.00001 0.00000 -0.00025 -0.00025 1.99730 A20 1.77877 0.00000 0.00000 0.00036 0.00036 1.77913 A21 1.57940 -0.00001 0.00000 0.00021 0.00021 1.57961 A22 2.13505 -0.00008 0.00000 -0.00052 -0.00052 2.13454 A23 2.04418 0.00004 0.00000 0.00020 0.00020 2.04438 A24 2.04406 0.00004 0.00000 0.00017 0.00017 2.04423 A25 1.80575 0.00002 0.00000 0.00039 0.00039 1.80614 A26 1.77878 -0.00001 0.00000 0.00020 0.00020 1.77898 A27 1.57936 0.00000 0.00000 0.00045 0.00045 1.57981 A28 2.08924 0.00002 0.00000 0.00021 0.00021 2.08946 A29 2.07672 -0.00002 0.00000 -0.00058 -0.00058 2.07614 A30 1.99745 0.00000 0.00000 -0.00019 -0.00019 1.99726 D1 0.00088 -0.00001 0.00000 0.00064 0.00064 0.00152 D2 2.01021 -0.00001 0.00000 0.00060 0.00060 2.01082 D3 -2.09351 0.00000 0.00000 0.00067 0.00067 -2.09284 D4 -2.00863 0.00000 0.00000 0.00074 0.00074 -2.00789 D5 0.00070 0.00000 0.00000 0.00071 0.00071 0.00141 D6 2.18016 0.00001 0.00000 0.00077 0.00077 2.18094 D7 2.09501 -0.00001 0.00000 0.00059 0.00059 2.09560 D8 -2.17884 -0.00001 0.00000 0.00055 0.00055 -2.17829 D9 0.00062 0.00000 0.00000 0.00062 0.00062 0.00124 D10 -1.12121 -0.00001 0.00000 0.00025 0.00025 -1.12096 D11 1.64512 0.00000 0.00000 -0.00040 -0.00040 1.64471 D12 0.59216 0.00001 0.00000 0.00098 0.00098 0.59315 D13 -2.92469 0.00002 0.00000 0.00033 0.00033 -2.92436 D14 -3.08390 0.00000 0.00000 0.00001 0.00001 -3.08389 D15 -0.31757 0.00001 0.00000 -0.00064 -0.00064 -0.31821 D16 1.12056 0.00002 0.00000 -0.00071 -0.00071 1.11984 D17 -1.64532 0.00000 0.00000 -0.00033 -0.00033 -1.64565 D18 -0.59311 0.00001 0.00000 -0.00123 -0.00123 -0.59434 D19 2.92420 -0.00001 0.00000 -0.00085 -0.00085 2.92335 D20 3.08342 0.00001 0.00000 -0.00045 -0.00045 3.08297 D21 0.31755 -0.00002 0.00000 -0.00007 -0.00007 0.31748 D22 3.08254 0.00003 0.00000 0.00001 0.00001 3.08254 D23 -0.59323 0.00002 0.00000 -0.00122 -0.00122 -0.59445 D24 1.12072 0.00002 0.00000 -0.00079 -0.00079 1.11993 D25 0.31622 0.00002 0.00000 0.00064 0.00064 0.31686 D26 2.92364 0.00000 0.00000 -0.00059 -0.00059 2.92305 D27 -1.64559 0.00000 0.00000 -0.00016 -0.00016 -1.64575 D28 0.00027 0.00000 0.00000 0.00075 0.00075 0.00103 D29 2.17913 0.00002 0.00000 0.00124 0.00124 2.18037 D30 -2.09456 0.00002 0.00000 0.00117 0.00117 -2.09339 D31 -2.17880 -0.00002 0.00000 0.00038 0.00038 -2.17842 D32 0.00006 0.00000 0.00000 0.00086 0.00086 0.00092 D33 2.00956 0.00000 0.00000 0.00080 0.00080 2.01035 D34 2.09479 -0.00001 0.00000 0.00054 0.00054 2.09533 D35 -2.00955 0.00001 0.00000 0.00103 0.00103 -2.00852 D36 -0.00005 0.00001 0.00000 0.00096 0.00096 0.00092 D37 -1.12092 -0.00002 0.00000 -0.00003 -0.00003 -1.12095 D38 -3.08261 -0.00003 0.00000 -0.00067 -0.00067 -3.08327 D39 0.59306 -0.00001 0.00000 0.00054 0.00054 0.59360 D40 1.64498 0.00001 0.00000 -0.00041 -0.00041 1.64457 D41 -0.31670 -0.00001 0.00000 -0.00104 -0.00104 -0.31774 D42 -2.92423 0.00001 0.00000 0.00016 0.00016 -2.92406 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002255 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-2.671870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318300 1.009221 0.042744 2 6 0 -1.150809 -1.191656 0.026903 3 1 0 -1.514494 0.996073 1.111658 4 1 0 -2.198384 1.172438 -0.573963 5 1 0 -1.347186 -1.223774 1.095385 6 1 0 -1.995793 -1.477550 -0.594225 7 6 0 -0.070303 1.433278 -0.408443 8 6 0 1.100943 1.191867 0.306390 9 1 0 0.030804 1.634996 -1.475976 10 1 0 2.058505 1.492766 -0.110800 11 1 0 1.063798 1.191881 1.392594 12 6 0 0.147082 -1.415404 -0.427379 13 6 0 1.268319 -1.008805 0.292680 14 1 0 0.277528 -1.584970 -1.497324 15 1 0 2.260386 -1.156053 -0.126413 16 1 0 1.231653 -1.028182 1.378728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207298 0.000000 3 H 1.086849 2.468830 0.000000 4 H 1.086974 2.654693 1.827601 0.000000 5 H 2.468837 1.086853 2.226203 3.041890 0.000000 6 H 2.654949 1.086983 3.043106 2.657798 1.827533 7 C 1.393159 2.871812 2.141855 2.150386 3.309359 8 C 2.440411 3.290849 2.743593 3.414814 3.528622 9 H 2.125603 3.412451 3.080912 2.448850 4.084522 10 H 3.414705 4.186262 3.808863 4.293976 4.520310 11 H 2.744058 3.528576 2.600934 3.809141 3.425867 12 C 2.871788 1.393182 3.308276 3.495657 2.142048 13 C 3.290212 2.440544 3.526232 4.186516 2.744342 14 H 3.412961 2.125584 4.084105 3.819166 3.080957 15 H 4.186170 3.414824 4.518206 5.050029 3.809455 16 H 3.526772 2.744135 3.422026 4.518947 2.601720 6 7 8 9 10 6 H 0.000000 7 C 3.494989 0.000000 8 C 4.186486 1.393227 0.000000 9 H 3.817397 1.091119 2.125650 0.000000 10 H 5.049140 2.150338 1.086974 2.448573 0.000000 11 H 4.520444 2.142007 1.086839 3.080929 1.827613 12 C 2.150259 2.857027 2.871607 3.227695 3.494455 13 C 3.414785 2.871803 2.207070 3.413103 2.654251 14 H 2.448492 3.227456 3.412069 3.229475 3.816646 15 H 4.293864 3.495181 2.654121 3.818679 2.656547 16 H 3.809315 3.308755 2.468930 4.084592 3.042624 11 12 13 14 15 11 H 0.000000 12 C 3.309170 0.000000 13 C 2.468736 1.393191 0.000000 14 H 4.084207 1.091124 2.125500 0.000000 15 H 3.041710 2.150325 1.086976 2.448487 0.000000 16 H 2.226443 2.142021 1.086839 3.080915 1.827592 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 1.102901 -1.220664 -0.177523 2 6 0 -1.104396 -1.219830 -0.176409 3 1 0 1.111774 -1.300214 -1.261421 4 1 0 1.327912 -2.147865 0.343228 5 1 0 -1.114429 -1.301017 -1.260179 6 1 0 -1.329884 -2.146077 0.345850 7 6 0 1.428547 -0.000924 0.411614 8 6 0 1.104257 1.219746 -0.176503 9 1 0 1.614886 -0.001479 1.486703 10 1 0 1.329240 2.146110 0.345748 11 1 0 1.114369 1.300718 -1.260275 12 6 0 -1.428480 0.000915 0.411561 13 6 0 -1.102813 1.220713 -0.177518 14 1 0 -1.614587 0.001603 1.486695 15 1 0 -1.327306 2.147785 0.343690 16 1 0 -1.112074 1.300701 -1.261370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417646 3.5663390 2.2798170 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1340186694 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000003 0.000129 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543092955 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0102 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 -0.000002354 0.000002014 0.000030583 2 6 -0.000006758 -0.000007383 0.000027396 3 1 -0.000007673 0.000006778 -0.000004844 4 1 -0.000002750 -0.000012977 0.000002519 5 1 0.000011302 0.000008428 -0.000005778 6 1 -0.000006115 0.000008909 0.000008572 7 6 0.000014447 -0.000004292 -0.000042294 8 6 -0.000003565 -0.000043356 0.000003200 9 1 -0.000002087 0.000010210 -0.000006368 10 1 0.000002006 0.000020788 0.000020837 11 1 0.000001722 -0.000005554 -0.000001195 12 6 0.000006736 0.000004397 -0.000053682 13 6 0.000002338 0.000042052 0.000008997 14 1 -0.000005785 -0.000015468 -0.000005686 15 1 0.000002532 -0.000009203 0.000015159 16 1 -0.000003994 -0.000005343 0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053682 RMS 0.000016445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051488 RMS 0.000011920 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03501 0.00693 0.00953 0.01398 0.01987 Eigenvalues --- 0.02147 0.03868 0.04003 0.05052 0.05611 Eigenvalues --- 0.05678 0.06193 0.06357 0.06562 0.06634 Eigenvalues --- 0.06867 0.07797 0.08110 0.08318 0.08397 Eigenvalues --- 0.08751 0.09819 0.10319 0.14953 0.14979 Eigenvalues --- 0.15900 0.19293 0.22506 0.34331 0.34339 Eigenvalues --- 0.34423 0.34435 0.34439 0.34442 0.34526 Eigenvalues --- 0.34535 0.34598 0.34859 0.38443 0.39363 Eigenvalues --- 0.41253 0.436311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R1 D23 D39 D25 1 0.57936 -0.56440 0.13268 -0.12624 -0.12531 D19 D14 D20 D13 D41 1 -0.12366 -0.11766 0.11656 0.11349 0.11086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.39210 -0.56440 -0.00001 -0.03501 2 R2 -0.00381 0.00494 0.00001 0.00693 3 R3 -0.00425 0.00001 -0.00001 0.00953 4 R4 -0.04571 0.09360 0.00000 0.01398 5 R5 -0.00367 0.00609 0.00000 0.01987 6 R6 -0.00438 0.00110 0.00000 0.02147 7 R7 -0.03633 0.09489 0.00002 0.03868 8 R8 0.02857 -0.09509 0.00000 0.04003 9 R9 -0.00019 0.00087 0.00000 0.05052 10 R10 0.00097 -0.00434 0.00001 0.05611 11 R11 0.00051 -0.00372 0.00000 0.05678 12 R12 -0.58543 0.57936 0.00000 0.06193 13 R13 0.02684 -0.09784 0.00000 0.06357 14 R14 -0.00019 0.00129 0.00001 0.06562 15 R15 0.00111 -0.00267 0.00001 0.06634 16 R16 0.00036 -0.00189 -0.00001 0.06867 17 A1 0.00630 0.08690 0.00000 0.07797 18 A2 -0.02601 -0.00054 0.00000 0.08110 19 A3 -0.03062 0.10295 0.00000 0.08318 20 A4 -0.09633 -0.01863 0.00000 0.08397 21 A5 0.05383 -0.04805 0.00000 0.08751 22 A6 0.06440 -0.03132 -0.00001 0.09819 23 A7 -0.05409 0.08944 0.00003 0.10319 24 A8 -0.02702 0.00046 0.00000 0.14953 25 A9 -0.02659 0.10440 0.00001 0.14979 26 A10 0.01423 -0.02242 0.00000 0.15900 27 A11 0.01894 -0.04830 0.00000 0.19293 28 A12 0.02149 -0.03006 -0.00009 0.22506 29 A13 -0.02535 -0.01353 0.00000 0.34331 30 A14 0.01028 0.00866 0.00000 0.34339 31 A15 -0.01758 0.01215 0.00000 0.34423 32 A16 -0.00787 0.04478 0.00000 0.34435 33 A17 0.02463 0.03353 0.00000 0.34439 34 A18 0.18512 -0.10455 -0.00001 0.34442 35 A19 -0.12712 0.03132 0.00000 0.34526 36 A20 0.03712 -0.00413 0.00000 0.34535 37 A21 -0.02449 -0.10509 0.00000 0.34598 38 A22 -0.01135 -0.01582 0.00001 0.34859 39 A23 0.00082 0.00886 0.00001 0.38443 40 A24 -0.00641 0.01482 0.00000 0.39363 41 A25 0.12697 -0.10011 0.00001 0.41253 42 A26 0.01702 0.00683 0.00004 0.43631 43 A27 -0.04792 -0.10226 0.000001000.00000 44 A28 -0.02896 0.04669 0.000001000.00000 45 A29 -0.00705 0.03015 0.000001000.00000 46 A30 -0.01721 0.02289 0.000001000.00000 47 D1 -0.05219 0.00145 0.000001000.00000 48 D2 -0.05339 -0.00025 0.000001000.00000 49 D3 -0.05267 0.01092 0.000001000.00000 50 D4 0.04817 -0.00002 0.000001000.00000 51 D5 0.04697 -0.00171 0.000001000.00000 52 D6 0.04769 0.00945 0.000001000.00000 53 D7 0.00098 -0.00871 0.000001000.00000 54 D8 -0.00022 -0.01040 0.000001000.00000 55 D9 0.00049 0.00076 0.000001000.00000 56 D10 0.19418 -0.06004 0.000001000.00000 57 D11 0.09260 -0.03529 0.000001000.00000 58 D12 0.20083 0.08874 0.000001000.00000 59 D13 0.09925 0.11349 0.000001000.00000 60 D14 0.21683 -0.11766 0.000001000.00000 61 D15 0.11525 -0.09291 0.000001000.00000 62 D16 -0.14811 0.05606 0.000001000.00000 63 D17 -0.09595 0.02896 0.000001000.00000 64 D18 -0.07420 -0.09656 0.000001000.00000 65 D19 -0.02204 -0.12366 0.000001000.00000 66 D20 -0.19040 0.11656 0.000001000.00000 67 D21 -0.13823 0.08946 0.000001000.00000 68 D22 0.08291 -0.10127 0.000001000.00000 69 D23 -0.18115 0.13268 0.000001000.00000 70 D24 -0.09240 -0.04336 0.000001000.00000 71 D25 0.17885 -0.12531 0.000001000.00000 72 D26 -0.08521 0.10865 0.000001000.00000 73 D27 0.00354 -0.06739 0.000001000.00000 74 D28 0.00517 0.00126 0.000001000.00000 75 D29 0.03433 0.01371 0.000001000.00000 76 D30 0.00712 0.01368 0.000001000.00000 77 D31 -0.08106 -0.00233 0.000001000.00000 78 D32 -0.05190 0.01012 0.000001000.00000 79 D33 -0.07911 0.01009 0.000001000.00000 80 D34 0.05138 -0.00909 0.000001000.00000 81 D35 0.08054 0.00335 0.000001000.00000 82 D36 0.05333 0.00333 0.000001000.00000 83 D37 0.06673 0.04491 0.000001000.00000 84 D38 -0.03124 0.08496 0.000001000.00000 85 D39 0.08294 -0.12624 0.000001000.00000 86 D40 0.01603 0.07081 0.000001000.00000 87 D41 -0.08194 0.11086 0.000001000.00000 88 D42 0.03224 -0.10034 0.000001000.00000 RFO step: Lambda0=1.537773391D-09 Lambda=-1.01150867D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021717 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17119 -0.00001 0.00000 -0.00097 -0.00097 4.17022 R2 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.63269 0.00002 0.00000 0.00008 0.00008 2.63277 R5 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R6 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R7 2.63273 0.00001 0.00000 0.00009 0.00009 2.63282 R8 2.63282 0.00001 0.00000 0.00003 0.00003 2.63285 R9 2.06192 0.00001 0.00000 0.00002 0.00002 2.06193 R10 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R12 4.17076 -0.00002 0.00000 -0.00064 -0.00064 4.17012 R13 2.63275 0.00002 0.00000 0.00004 0.00004 2.63279 R14 2.06192 0.00001 0.00000 0.00001 0.00001 2.06194 R15 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R16 2.05383 0.00000 0.00000 0.00002 0.00002 2.05384 A1 1.57949 0.00000 0.00000 0.00023 0.00023 1.57973 A2 1.77939 -0.00001 0.00000 -0.00004 -0.00004 1.77935 A3 1.80617 0.00001 0.00000 0.00018 0.00018 1.80635 A4 1.99726 0.00000 0.00000 -0.00011 -0.00011 1.99715 A5 2.07591 0.00000 0.00000 -0.00011 -0.00011 2.07580 A6 2.08961 0.00001 0.00000 0.00002 0.00002 2.08963 A7 1.57950 -0.00001 0.00000 0.00008 0.00008 1.57958 A8 1.77968 -0.00001 0.00000 -0.00001 -0.00001 1.77967 A9 1.80613 0.00001 0.00000 0.00021 0.00021 1.80634 A10 1.99713 0.00000 0.00000 -0.00005 -0.00005 1.99708 A11 2.07618 0.00000 0.00000 -0.00012 -0.00012 2.07606 A12 2.08935 0.00000 0.00000 0.00002 0.00002 2.08937 A13 2.13432 -0.00005 0.00000 -0.00025 -0.00025 2.13407 A14 2.04445 0.00003 0.00000 0.00009 0.00009 2.04454 A15 2.04443 0.00002 0.00000 0.00010 0.00010 2.04453 A16 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A17 2.07607 0.00000 0.00000 -0.00008 -0.00008 2.07599 A18 1.80631 0.00001 0.00000 0.00013 0.00013 1.80644 A19 1.99730 -0.00001 0.00000 -0.00013 -0.00013 1.99716 A20 1.77913 0.00000 0.00000 0.00026 0.00026 1.77939 A21 1.57961 0.00000 0.00000 -0.00003 -0.00003 1.57958 A22 2.13454 -0.00005 0.00000 -0.00034 -0.00034 2.13420 A23 2.04438 0.00002 0.00000 0.00010 0.00010 2.04448 A24 2.04423 0.00003 0.00000 0.00021 0.00021 2.04445 A25 1.80614 0.00001 0.00000 0.00014 0.00014 1.80628 A26 1.77898 0.00000 0.00000 0.00017 0.00017 1.77915 A27 1.57981 0.00000 0.00000 0.00007 0.00007 1.57988 A28 2.08946 0.00001 0.00000 0.00013 0.00013 2.08959 A29 2.07614 -0.00001 0.00000 -0.00024 -0.00024 2.07590 A30 1.99726 0.00000 0.00000 -0.00011 -0.00011 1.99715 D1 0.00152 -0.00001 0.00000 -0.00003 -0.00003 0.00148 D2 2.01082 -0.00001 0.00000 -0.00007 -0.00007 2.01075 D3 -2.09284 0.00000 0.00000 0.00004 0.00004 -2.09281 D4 -2.00789 0.00000 0.00000 0.00003 0.00003 -2.00786 D5 0.00141 0.00000 0.00000 -0.00001 -0.00001 0.00140 D6 2.18094 0.00000 0.00000 0.00010 0.00010 2.18104 D7 2.09560 -0.00001 0.00000 -0.00005 -0.00005 2.09554 D8 -2.17829 -0.00001 0.00000 -0.00009 -0.00009 -2.17838 D9 0.00124 0.00000 0.00000 0.00002 0.00002 0.00125 D10 -1.12096 -0.00001 0.00000 0.00017 0.00017 -1.12079 D11 1.64471 0.00000 0.00000 0.00001 0.00001 1.64472 D12 0.59315 0.00000 0.00000 0.00052 0.00052 0.59367 D13 -2.92436 0.00001 0.00000 0.00036 0.00036 -2.92400 D14 -3.08389 0.00000 0.00000 0.00008 0.00008 -3.08381 D15 -0.31821 0.00001 0.00000 -0.00008 -0.00008 -0.31829 D16 1.11984 0.00001 0.00000 -0.00018 -0.00018 1.11967 D17 -1.64565 0.00000 0.00000 -0.00013 -0.00013 -1.64579 D18 -0.59434 0.00001 0.00000 -0.00036 -0.00036 -0.59470 D19 2.92335 0.00000 0.00000 -0.00032 -0.00032 2.92304 D20 3.08297 0.00000 0.00000 -0.00002 -0.00002 3.08295 D21 0.31748 -0.00001 0.00000 0.00002 0.00002 0.31750 D22 3.08254 0.00002 0.00000 0.00016 0.00016 3.08271 D23 -0.59445 0.00001 0.00000 -0.00029 -0.00029 -0.59474 D24 1.11993 0.00001 0.00000 -0.00027 -0.00027 1.11967 D25 0.31686 0.00001 0.00000 0.00033 0.00033 0.31719 D26 2.92305 0.00000 0.00000 -0.00012 -0.00012 2.92293 D27 -1.64575 0.00000 0.00000 -0.00010 -0.00010 -1.64585 D28 0.00103 0.00000 0.00000 0.00012 0.00012 0.00115 D29 2.18037 0.00001 0.00000 0.00040 0.00040 2.18077 D30 -2.09339 0.00001 0.00000 0.00033 0.00033 -2.09306 D31 -2.17842 -0.00001 0.00000 -0.00006 -0.00006 -2.17848 D32 0.00092 0.00000 0.00000 0.00022 0.00022 0.00114 D33 2.01035 0.00000 0.00000 0.00014 0.00014 2.01050 D34 2.09533 -0.00001 0.00000 0.00005 0.00005 2.09538 D35 -2.00852 0.00001 0.00000 0.00033 0.00033 -2.00819 D36 0.00092 0.00000 0.00000 0.00026 0.00026 0.00117 D37 -1.12095 0.00000 0.00000 0.00014 0.00014 -1.12081 D38 -3.08327 -0.00001 0.00000 -0.00024 -0.00024 -3.08351 D39 0.59360 0.00000 0.00000 0.00024 0.00024 0.59383 D40 1.64457 0.00000 0.00000 0.00008 0.00008 1.64465 D41 -0.31774 -0.00001 0.00000 -0.00031 -0.00031 -0.31805 D42 -2.92406 0.00001 0.00000 0.00017 0.00017 -2.92389 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-4.980745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2073 1.5481 4.081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 1.098 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.087 1.0997 1.0885 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3932 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R6 R(2,6) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R7 R(2,12) 1.3932 1.5042 1.3335 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3932 1.3335 1.5042 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.087 1.0868 1.098 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0868 1.0885 1.0997 -DE/DX = 0.0 ! ! R12 R(8,13) 2.2071 3.7264 1.5481 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3932 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(13,15) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0868 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.4982 110.3198 108.0189 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.9517 108.8853 106.7206 -DE/DX = 0.0 ! ! A3 A(2,1,7) 103.4857 110.0 55.6736 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.4348 106.6601 116.4777 -DE/DX = 0.0 ! ! A5 A(3,1,7) 118.9407 110.4543 121.8701 -DE/DX = 0.0 ! ! A6 A(4,1,7) 119.7257 110.4583 121.6516 -DE/DX = 0.0 ! ! A7 A(1,2,5) 90.4984 112.9151 106.7206 -DE/DX = 0.0 ! ! A8 A(1,2,6) 101.9679 111.4155 108.0189 -DE/DX = 0.0 ! ! A9 A(1,2,12) 103.4835 100.0 55.6736 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.4271 106.6601 116.4777 -DE/DX = 0.0 ! ! A11 A(5,2,12) 118.9563 113.0432 121.6516 -DE/DX = 0.0 ! ! A12 A(6,2,12) 119.7112 112.9111 121.8701 -DE/DX = 0.0 ! ! A13 A(1,7,8) 122.2876 125.2867 125.2867 -DE/DX = 0.0 ! ! A14 A(1,7,9) 117.1383 115.7271 118.9816 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.137 118.9816 115.7271 -DE/DX = 0.0 ! ! A16 A(7,8,10) 119.7155 121.8701 110.4543 -DE/DX = 0.0 ! ! A17 A(7,8,11) 118.9498 121.6516 110.4583 -DE/DX = 0.0 ! ! A18 A(7,8,13) 103.4937 57.1613 110.0 -DE/DX = 0.0 ! ! A19 A(10,8,11) 114.4367 116.4777 106.6601 -DE/DX = 0.0 ! ! A20 A(10,8,13) 101.9366 105.0979 110.3198 -DE/DX = 0.0 ! ! A21 A(11,8,13) 90.5049 108.297 108.8853 -DE/DX = 0.0 ! ! A22 A(2,12,13) 122.2999 125.2867 125.2867 -DE/DX = -0.0001 ! ! A23 A(2,12,14) 117.1344 115.7271 118.9816 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.126 118.9816 115.7271 -DE/DX = 0.0 ! ! A25 A(8,13,12) 103.4843 59.3911 110.0 -DE/DX = 0.0 ! ! A26 A(8,13,15) 101.928 100.953 108.8853 -DE/DX = 0.0 ! ! A27 A(8,13,16) 90.5164 110.4721 110.3198 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.7171 121.8701 110.4583 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.9542 121.6516 110.4543 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.4346 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0869 -1.6951 -125.9629 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 115.2112 118.314 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -119.9111 -122.0965 116.7568 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -115.0435 -118.4252 0.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 0.0809 1.5838 125.9629 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 124.9585 121.1733 -117.2803 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 120.0689 120.4014 117.2803 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -124.8068 -119.5895 -116.7568 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 0.0709 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -64.2264 -118.5281 -88.617 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 94.2352 60.6753 90.5626 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 33.9848 3.4886 -179.564 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -167.5535 -177.308 -0.3844 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -176.6939 121.2457 0.7141 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -18.2322 -59.5509 179.8937 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 64.1623 118.5281 88.617 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -94.2889 -60.6753 -90.5626 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -34.053 -1.7806 -0.7141 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 167.4957 179.016 -179.8937 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 176.6414 -122.9797 179.564 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 18.1901 57.8169 0.3844 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 176.6166 179.564 -3.4886 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -34.0597 -0.7141 -121.2457 -DE/DX = 0.0 ! ! D24 D(1,7,8,13) 64.1674 91.6402 118.5281 -DE/DX = 0.0 ! ! D25 D(9,7,8,10) 18.1547 0.3844 177.308 -DE/DX = 0.0 ! ! D26 D(9,7,8,11) 167.4784 -179.8937 59.5509 -DE/DX = 0.0 ! ! D27 D(9,7,8,13) -94.2945 -87.5394 -60.6753 -DE/DX = 0.0 ! ! D28 D(7,8,13,12) 0.0588 -2.1653 0.0 -DE/DX = 0.0 ! ! D29 D(7,8,13,15) 124.9259 118.5228 121.1733 -DE/DX = 0.0 ! ! D30 D(7,8,13,16) -119.9422 -117.6295 -122.0965 -DE/DX = 0.0 ! ! D31 D(10,8,13,12) -124.8142 -120.6395 122.0965 -DE/DX = 0.0 ! ! D32 D(10,8,13,15) 0.0528 0.0486 -116.7301 -DE/DX = 0.0 ! ! D33 D(10,8,13,16) 115.1848 123.8963 0.0 -DE/DX = 0.0 ! ! D34 D(11,8,13,12) 120.0534 114.2198 -121.1733 -DE/DX = 0.0 ! ! D35 D(11,8,13,15) -115.0795 -125.0921 0.0 -DE/DX = 0.0 ! ! D36 D(11,8,13,16) 0.0524 -1.2444 116.7301 -DE/DX = 0.0 ! ! D37 D(2,12,13,8) -64.2258 -95.7561 -118.5281 -DE/DX = 0.0 ! ! D38 D(2,12,13,15) -176.6584 -179.564 121.2457 -DE/DX = 0.0 ! ! D39 D(2,12,13,16) 34.0106 0.7141 3.4886 -DE/DX = 0.0 ! ! D40 D(14,12,13,8) 94.2271 83.4235 60.6753 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.2054 -0.3844 -59.5509 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -167.5364 179.8937 -177.308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318300 1.009221 0.042744 2 6 0 -1.150809 -1.191656 0.026903 3 1 0 -1.514494 0.996073 1.111658 4 1 0 -2.198384 1.172438 -0.573963 5 1 0 -1.347186 -1.223774 1.095385 6 1 0 -1.995793 -1.477550 -0.594225 7 6 0 -0.070303 1.433278 -0.408443 8 6 0 1.100943 1.191867 0.306390 9 1 0 0.030804 1.634996 -1.475976 10 1 0 2.058505 1.492766 -0.110800 11 1 0 1.063798 1.191881 1.392594 12 6 0 0.147082 -1.415404 -0.427379 13 6 0 1.268319 -1.008805 0.292680 14 1 0 0.277528 -1.584970 -1.497324 15 1 0 2.260386 -1.156053 -0.126413 16 1 0 1.231653 -1.028182 1.378728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207298 0.000000 3 H 1.086849 2.468830 0.000000 4 H 1.086974 2.654693 1.827601 0.000000 5 H 2.468837 1.086853 2.226203 3.041890 0.000000 6 H 2.654949 1.086983 3.043106 2.657798 1.827533 7 C 1.393159 2.871812 2.141855 2.150386 3.309359 8 C 2.440411 3.290849 2.743593 3.414814 3.528622 9 H 2.125603 3.412451 3.080912 2.448850 4.084522 10 H 3.414705 4.186262 3.808863 4.293976 4.520310 11 H 2.744058 3.528576 2.600934 3.809141 3.425867 12 C 2.871788 1.393182 3.308276 3.495657 2.142048 13 C 3.290212 2.440544 3.526232 4.186516 2.744342 14 H 3.412961 2.125584 4.084105 3.819166 3.080957 15 H 4.186170 3.414824 4.518206 5.050029 3.809455 16 H 3.526772 2.744135 3.422026 4.518947 2.601720 6 7 8 9 10 6 H 0.000000 7 C 3.494989 0.000000 8 C 4.186486 1.393227 0.000000 9 H 3.817397 1.091119 2.125650 0.000000 10 H 5.049140 2.150338 1.086974 2.448573 0.000000 11 H 4.520444 2.142007 1.086839 3.080929 1.827613 12 C 2.150259 2.857027 2.871607 3.227695 3.494455 13 C 3.414785 2.871803 2.207070 3.413103 2.654251 14 H 2.448492 3.227456 3.412069 3.229475 3.816646 15 H 4.293864 3.495181 2.654121 3.818679 2.656547 16 H 3.809315 3.308755 2.468930 4.084592 3.042624 11 12 13 14 15 11 H 0.000000 12 C 3.309170 0.000000 13 C 2.468736 1.393191 0.000000 14 H 4.084207 1.091124 2.125500 0.000000 15 H 3.041710 2.150325 1.086976 2.448487 0.000000 16 H 2.226443 2.142021 1.086839 3.080915 1.827592 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 1.102901 -1.220664 -0.177523 2 6 0 -1.104396 -1.219830 -0.176409 3 1 0 1.111774 -1.300214 -1.261421 4 1 0 1.327912 -2.147865 0.343228 5 1 0 -1.114429 -1.301017 -1.260179 6 1 0 -1.329884 -2.146077 0.345850 7 6 0 1.428547 -0.000924 0.411614 8 6 0 1.104257 1.219746 -0.176503 9 1 0 1.614886 -0.001479 1.486703 10 1 0 1.329240 2.146110 0.345748 11 1 0 1.114369 1.300718 -1.260275 12 6 0 -1.428480 0.000915 0.411561 13 6 0 -1.102813 1.220713 -0.177518 14 1 0 -1.614587 0.001603 1.486695 15 1 0 -1.327306 2.147785 0.343690 16 1 0 -1.112074 1.300701 -1.261370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417646 3.5663390 2.2798170 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18444 -10.18443 -10.18443 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75759 -0.68438 -0.63892 Alpha occ. eigenvalues -- -0.56257 -0.52546 -0.47614 -0.44915 -0.43521 Alpha occ. eigenvalues -- -0.39890 -0.37908 -0.36751 -0.35438 -0.34034 Alpha occ. eigenvalues -- -0.33397 -0.22859 -0.21281 Alpha virt. eigenvalues -- 0.00183 0.00829 0.09660 0.11583 0.12927 Alpha virt. eigenvalues -- 0.13492 0.14029 0.17727 0.18746 0.19106 Alpha virt. eigenvalues -- 0.19577 0.23229 0.23464 0.26877 0.32847 Alpha virt. eigenvalues -- 0.36266 0.40856 0.48515 0.49950 0.54636 Alpha virt. eigenvalues -- 0.55116 0.55846 0.58263 0.60927 0.62010 Alpha virt. eigenvalues -- 0.64532 0.64808 0.67149 0.70483 0.72800 Alpha virt. eigenvalues -- 0.78205 0.79576 0.83966 0.85412 0.87105 Alpha virt. eigenvalues -- 0.87697 0.88172 0.89979 0.91137 0.92630 Alpha virt. eigenvalues -- 0.94163 0.95472 0.98039 1.01396 1.09276 Alpha virt. eigenvalues -- 1.13654 1.21498 1.21871 1.27797 1.42535 Alpha virt. eigenvalues -- 1.53008 1.53103 1.53257 1.60677 1.64524 Alpha virt. eigenvalues -- 1.73579 1.78217 1.81240 1.86672 1.89357 Alpha virt. eigenvalues -- 1.96330 2.01946 2.05461 2.05813 2.06372 Alpha virt. eigenvalues -- 2.07074 2.13682 2.17976 2.25900 2.26002 Alpha virt. eigenvalues -- 2.30125 2.31347 2.35459 2.50933 2.51907 Alpha virt. eigenvalues -- 2.56659 2.58143 2.76020 2.81148 2.85114 Alpha virt. eigenvalues -- 2.89349 4.11767 4.27091 4.29057 4.38711 Alpha virt. eigenvalues -- 4.42740 4.53569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092452 0.107647 0.370455 0.364841 -0.013089 -0.007160 2 C 0.107647 5.092581 -0.013092 -0.007175 0.370456 0.364836 3 H 0.370455 -0.013092 0.575656 -0.041535 -0.003849 0.000860 4 H 0.364841 -0.007175 -0.041535 0.567508 0.000858 -0.001467 5 H -0.013089 0.370456 -0.003849 0.000858 0.575608 -0.041545 6 H -0.007160 0.364836 0.000860 -0.001467 -0.041545 0.567536 7 C 0.566639 -0.023263 -0.035420 -0.025867 -0.001336 0.000373 8 C -0.042825 -0.021177 -0.008933 0.005212 0.001179 0.000206 9 H -0.054246 0.000336 0.005754 -0.007041 -0.000051 0.000055 10 H 0.005211 0.000206 -0.000054 -0.000208 -0.000008 -0.000002 11 H -0.008936 0.001178 0.004999 -0.000054 -0.000173 -0.000008 12 C -0.023294 0.566596 -0.001344 0.000375 -0.035394 -0.025869 13 C -0.021164 -0.042838 0.001184 0.000207 -0.008929 0.005212 14 H 0.000339 -0.054243 -0.000051 0.000054 0.005752 -0.007050 15 H 0.000207 0.005212 -0.000008 -0.000002 -0.000054 -0.000208 16 H 0.001182 -0.008925 -0.000173 -0.000008 0.004993 -0.000054 7 8 9 10 11 12 1 C 0.566639 -0.042825 -0.054246 0.005211 -0.008936 -0.023294 2 C -0.023263 -0.021177 0.000336 0.000206 0.001178 0.566596 3 H -0.035420 -0.008933 0.005754 -0.000054 0.004999 -0.001344 4 H -0.025867 0.005212 -0.007041 -0.000208 -0.000054 0.000375 5 H -0.001336 0.001179 -0.000051 -0.000008 -0.000173 -0.035394 6 H 0.000373 0.000206 0.000055 -0.000002 -0.000008 -0.025869 7 C 4.723635 0.566508 0.377109 -0.025873 -0.035386 -0.041535 8 C 0.566508 5.092630 -0.054246 0.364840 0.370458 -0.023279 9 H 0.377109 -0.054246 0.617676 -0.007047 0.005751 -0.001128 10 H -0.025873 0.364840 -0.007047 0.567524 -0.041533 0.000373 11 H -0.035386 0.370458 0.005751 -0.041533 0.575568 -0.001338 12 C -0.041535 -0.023279 -0.001128 0.000373 -0.001338 4.723618 13 C -0.023308 0.107700 0.000342 -0.007175 -0.013086 0.566567 14 H -0.001126 0.000338 -0.000314 0.000055 -0.000051 0.377108 15 H 0.000375 -0.007184 0.000054 -0.001470 0.000859 -0.025867 16 H -0.001339 -0.013088 -0.000051 0.000860 -0.003851 -0.035406 13 14 15 16 1 C -0.021164 0.000339 0.000207 0.001182 2 C -0.042838 -0.054243 0.005212 -0.008925 3 H 0.001184 -0.000051 -0.000008 -0.000173 4 H 0.000207 0.000054 -0.000002 -0.000008 5 H -0.008929 0.005752 -0.000054 0.004993 6 H 0.005212 -0.007050 -0.000208 -0.000054 7 C -0.023308 -0.001126 0.000375 -0.001339 8 C 0.107700 0.000338 -0.007184 -0.013088 9 H 0.000342 -0.000314 0.000054 -0.000051 10 H -0.007175 0.000055 -0.001470 0.000860 11 H -0.013086 -0.000051 0.000859 -0.003851 12 C 0.566567 0.377108 -0.025867 -0.035406 13 C 5.092529 -0.054252 0.364841 0.370458 14 H -0.054252 0.617691 -0.007048 0.005753 15 H 0.364841 -0.007048 0.567520 -0.041537 16 H 0.370458 0.005753 -0.041537 0.575617 Mulliken charges: 1 1 C -0.338261 2 C -0.338335 3 H 0.145551 4 H 0.144304 5 H 0.145581 6 H 0.144284 7 C -0.020187 8 C -0.338339 9 H 0.117049 10 H 0.144299 11 H 0.145602 12 C -0.020183 13 C -0.338289 14 H 0.117046 15 H 0.144310 16 H 0.145569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048406 2 C -0.048470 7 C 0.096863 8 C -0.048438 12 C 0.096863 13 C -0.048410 Electronic spatial extent (au): = 605.6268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0004 Z= -0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4843 YY= -35.5682 ZZ= -35.6109 XY= 0.0028 XZ= 0.0004 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5965 YY= 2.3196 ZZ= 2.2769 XY= 0.0028 XZ= 0.0004 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0007 ZZZ= -1.2152 XYY= 0.0000 XXY= -0.0035 XXZ= 2.5286 XZZ= 0.0000 YZZ= 0.0016 YYZ= 1.5469 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2395 YYYY= -319.1776 ZZZZ= -94.8199 XXXY= 0.0194 XXXZ= 0.0034 YYYX= -0.0053 YYYZ= 0.0024 ZZZX= 0.0013 ZZZY= -0.0002 XXYY= -119.4996 XXZZ= -79.0300 YYZZ= -70.2627 XXYZ= -0.0023 YYXZ= 0.0011 ZZXY= 0.0081 N-N= 2.251340186694D+02 E-N=-9.924154434940D+02 KE= 2.321694930535D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RB3LYP|6-31G(d)|C6H10|KWL11|16-Ma r-2014|0||# opt=qst2 freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.3183003603,1.0092207362,0.0427441824|C,-1.15080929 7,-1.1916562365,0.0269028654|H,-1.5144944505,0.9960733412,1.1116579133 |H,-2.1983835085,1.1724381864,-0.5739625773|H,-1.3471856808,-1.2237741 36,1.0953853619|H,-1.9957931829,-1.4775495346,-0.5942253436|C,-0.07030 2949,1.4332784471,-0.4084430335|C,1.100942814,1.1918672587,0.306389857 3|H,0.0308042413,1.6349958795,-1.4759764361|H,2.0585054027,1.492766427 1,-0.1107996331|H,1.0637980863,1.1918811712,1.3925943063|C,0.147082044 6,-1.4154035408,-0.4273787716|C,1.2683193936,-1.0088046813,0.292680397 9|H,0.2775279848,-1.5849697969,-1.4973236013|H,2.2603858523,-1.1560530 794,-0.1264132809|H,1.2316525193,-1.0281824222,1.378727813||Version=EM 64W-G09RevD.01|State=1-A|HF=-234.543093|RMSD=9.047e-009|RMSF=1.644e-00 5|Dipole=-0.0024187,-0.0003032,0.0239002|Quadrupole=1.6946798,-3.38757 22,1.6928924,0.3889113,0.0056878,-0.0340836|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 7 minutes 6.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 02:12:11 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3183003603,1.0092207362,0.0427441824 C,0,-1.150809297,-1.1916562365,0.0269028654 H,0,-1.5144944505,0.9960733412,1.1116579133 H,0,-2.1983835085,1.1724381864,-0.5739625773 H,0,-1.3471856808,-1.223774136,1.0953853619 H,0,-1.9957931829,-1.4775495346,-0.5942253436 C,0,-0.070302949,1.4332784471,-0.4084430335 C,0,1.100942814,1.1918672587,0.3063898573 H,0,0.0308042413,1.6349958795,-1.4759764361 H,0,2.0585054027,1.4927664271,-0.1107996331 H,0,1.0637980863,1.1918811712,1.3925943063 C,0,0.1470820446,-1.4154035408,-0.4273787716 C,0,1.2683193936,-1.0088046813,0.2926803979 H,0,0.2775279848,-1.5849697969,-1.4973236013 H,0,2.2603858523,-1.1560530794,-0.1264132809 H,0,1.2316525193,-1.0281824222,1.378727813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2073 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.087 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.087 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.2071 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.087 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.4982 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.9517 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 103.4857 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.4348 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 118.9407 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 119.7257 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 90.4984 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 101.9679 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 103.4835 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 114.4271 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 118.9563 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 119.7112 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 122.2876 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 117.1383 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 117.137 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 119.7155 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 118.9498 calculate D2E/DX2 analytically ! ! A18 A(7,8,13) 103.4937 calculate D2E/DX2 analytically ! ! A19 A(10,8,11) 114.4367 calculate D2E/DX2 analytically ! ! A20 A(10,8,13) 101.9366 calculate D2E/DX2 analytically ! ! A21 A(11,8,13) 90.5049 calculate D2E/DX2 analytically ! ! A22 A(2,12,13) 122.2999 calculate D2E/DX2 analytically ! ! A23 A(2,12,14) 117.1344 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.126 calculate D2E/DX2 analytically ! ! A25 A(8,13,12) 103.4843 calculate D2E/DX2 analytically ! ! A26 A(8,13,15) 101.928 calculate D2E/DX2 analytically ! ! A27 A(8,13,16) 90.5164 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.7171 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.9542 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 114.4346 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0869 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 115.2112 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -119.9111 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -115.0435 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 0.0809 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) 124.9585 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) 120.0689 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) -124.8068 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,12) 0.0709 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -64.2264 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 94.2352 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 33.9848 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,9) -167.5535 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -176.6939 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,9) -18.2322 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,13) 64.1623 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,14) -94.2889 calculate D2E/DX2 analytically ! ! D18 D(5,2,12,13) -34.053 calculate D2E/DX2 analytically ! ! D19 D(5,2,12,14) 167.4957 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 176.6414 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,14) 18.1901 calculate D2E/DX2 analytically ! ! D22 D(1,7,8,10) 176.6166 calculate D2E/DX2 analytically ! ! D23 D(1,7,8,11) -34.0597 calculate D2E/DX2 analytically ! ! D24 D(1,7,8,13) 64.1674 calculate D2E/DX2 analytically ! ! D25 D(9,7,8,10) 18.1547 calculate D2E/DX2 analytically ! ! D26 D(9,7,8,11) 167.4784 calculate D2E/DX2 analytically ! ! D27 D(9,7,8,13) -94.2945 calculate D2E/DX2 analytically ! ! D28 D(7,8,13,12) 0.0588 calculate D2E/DX2 analytically ! ! D29 D(7,8,13,15) 124.9259 calculate D2E/DX2 analytically ! ! D30 D(7,8,13,16) -119.9422 calculate D2E/DX2 analytically ! ! D31 D(10,8,13,12) -124.8142 calculate D2E/DX2 analytically ! ! D32 D(10,8,13,15) 0.0528 calculate D2E/DX2 analytically ! ! D33 D(10,8,13,16) 115.1848 calculate D2E/DX2 analytically ! ! D34 D(11,8,13,12) 120.0534 calculate D2E/DX2 analytically ! ! D35 D(11,8,13,15) -115.0795 calculate D2E/DX2 analytically ! ! D36 D(11,8,13,16) 0.0524 calculate D2E/DX2 analytically ! ! D37 D(2,12,13,8) -64.2258 calculate D2E/DX2 analytically ! ! D38 D(2,12,13,15) -176.6584 calculate D2E/DX2 analytically ! ! D39 D(2,12,13,16) 34.0106 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,8) 94.2271 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.2054 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -167.5364 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318300 1.009221 0.042744 2 6 0 -1.150809 -1.191656 0.026903 3 1 0 -1.514494 0.996073 1.111658 4 1 0 -2.198384 1.172438 -0.573963 5 1 0 -1.347186 -1.223774 1.095385 6 1 0 -1.995793 -1.477550 -0.594225 7 6 0 -0.070303 1.433278 -0.408443 8 6 0 1.100943 1.191867 0.306390 9 1 0 0.030804 1.634996 -1.475976 10 1 0 2.058505 1.492766 -0.110800 11 1 0 1.063798 1.191881 1.392594 12 6 0 0.147082 -1.415404 -0.427379 13 6 0 1.268319 -1.008805 0.292680 14 1 0 0.277528 -1.584970 -1.497324 15 1 0 2.260386 -1.156053 -0.126413 16 1 0 1.231653 -1.028182 1.378728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207298 0.000000 3 H 1.086849 2.468830 0.000000 4 H 1.086974 2.654693 1.827601 0.000000 5 H 2.468837 1.086853 2.226203 3.041890 0.000000 6 H 2.654949 1.086983 3.043106 2.657798 1.827533 7 C 1.393159 2.871812 2.141855 2.150386 3.309359 8 C 2.440411 3.290849 2.743593 3.414814 3.528622 9 H 2.125603 3.412451 3.080912 2.448850 4.084522 10 H 3.414705 4.186262 3.808863 4.293976 4.520310 11 H 2.744058 3.528576 2.600934 3.809141 3.425867 12 C 2.871788 1.393182 3.308276 3.495657 2.142048 13 C 3.290212 2.440544 3.526232 4.186516 2.744342 14 H 3.412961 2.125584 4.084105 3.819166 3.080957 15 H 4.186170 3.414824 4.518206 5.050029 3.809455 16 H 3.526772 2.744135 3.422026 4.518947 2.601720 6 7 8 9 10 6 H 0.000000 7 C 3.494989 0.000000 8 C 4.186486 1.393227 0.000000 9 H 3.817397 1.091119 2.125650 0.000000 10 H 5.049140 2.150338 1.086974 2.448573 0.000000 11 H 4.520444 2.142007 1.086839 3.080929 1.827613 12 C 2.150259 2.857027 2.871607 3.227695 3.494455 13 C 3.414785 2.871803 2.207070 3.413103 2.654251 14 H 2.448492 3.227456 3.412069 3.229475 3.816646 15 H 4.293864 3.495181 2.654121 3.818679 2.656547 16 H 3.809315 3.308755 2.468930 4.084592 3.042624 11 12 13 14 15 11 H 0.000000 12 C 3.309170 0.000000 13 C 2.468736 1.393191 0.000000 14 H 4.084207 1.091124 2.125500 0.000000 15 H 3.041710 2.150325 1.086976 2.448487 0.000000 16 H 2.226443 2.142021 1.086839 3.080915 1.827592 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 1.102901 -1.220664 -0.177523 2 6 0 -1.104396 -1.219830 -0.176409 3 1 0 1.111774 -1.300214 -1.261421 4 1 0 1.327912 -2.147865 0.343228 5 1 0 -1.114429 -1.301017 -1.260179 6 1 0 -1.329884 -2.146077 0.345850 7 6 0 1.428547 -0.000924 0.411614 8 6 0 1.104257 1.219746 -0.176503 9 1 0 1.614886 -0.001479 1.486703 10 1 0 1.329240 2.146110 0.345748 11 1 0 1.114369 1.300718 -1.260275 12 6 0 -1.428480 0.000915 0.411561 13 6 0 -1.102813 1.220713 -0.177518 14 1 0 -1.614587 0.001603 1.486695 15 1 0 -1.327306 2.147785 0.343690 16 1 0 -1.112074 1.300701 -1.261370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417646 3.5663390 2.2798170 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1340186694 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "H:\Physicial computaional\e\QST2 6-31G\First QST2 cal.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=19626819. 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(RB3LYP) = -234.543092955 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.93D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.77D-08 6.29D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-14 4.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 69.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18444 -10.18443 -10.18443 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75759 -0.68438 -0.63892 Alpha occ. eigenvalues -- -0.56257 -0.52546 -0.47614 -0.44915 -0.43521 Alpha occ. eigenvalues -- -0.39890 -0.37908 -0.36751 -0.35438 -0.34034 Alpha occ. eigenvalues -- -0.33397 -0.22859 -0.21281 Alpha virt. eigenvalues -- 0.00183 0.00829 0.09660 0.11583 0.12927 Alpha virt. eigenvalues -- 0.13492 0.14029 0.17727 0.18746 0.19106 Alpha virt. eigenvalues -- 0.19577 0.23229 0.23464 0.26877 0.32847 Alpha virt. eigenvalues -- 0.36266 0.40856 0.48515 0.49950 0.54636 Alpha virt. eigenvalues -- 0.55116 0.55846 0.58263 0.60927 0.62010 Alpha virt. eigenvalues -- 0.64532 0.64808 0.67149 0.70483 0.72800 Alpha virt. eigenvalues -- 0.78205 0.79576 0.83966 0.85412 0.87105 Alpha virt. eigenvalues -- 0.87697 0.88172 0.89979 0.91137 0.92630 Alpha virt. eigenvalues -- 0.94163 0.95472 0.98039 1.01396 1.09276 Alpha virt. eigenvalues -- 1.13654 1.21498 1.21871 1.27797 1.42535 Alpha virt. eigenvalues -- 1.53008 1.53103 1.53257 1.60677 1.64524 Alpha virt. eigenvalues -- 1.73579 1.78217 1.81240 1.86672 1.89357 Alpha virt. eigenvalues -- 1.96330 2.01946 2.05461 2.05813 2.06372 Alpha virt. eigenvalues -- 2.07074 2.13682 2.17976 2.25900 2.26002 Alpha virt. eigenvalues -- 2.30125 2.31347 2.35459 2.50933 2.51907 Alpha virt. eigenvalues -- 2.56659 2.58143 2.76020 2.81148 2.85114 Alpha virt. eigenvalues -- 2.89349 4.11767 4.27091 4.29057 4.38711 Alpha virt. eigenvalues -- 4.42740 4.53569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092452 0.107647 0.370455 0.364841 -0.013089 -0.007160 2 C 0.107647 5.092581 -0.013092 -0.007175 0.370455 0.364836 3 H 0.370455 -0.013092 0.575657 -0.041535 -0.003849 0.000860 4 H 0.364841 -0.007175 -0.041535 0.567507 0.000858 -0.001467 5 H -0.013089 0.370455 -0.003849 0.000858 0.575608 -0.041545 6 H -0.007160 0.364836 0.000860 -0.001467 -0.041545 0.567536 7 C 0.566639 -0.023263 -0.035420 -0.025867 -0.001336 0.000373 8 C -0.042825 -0.021177 -0.008933 0.005212 0.001179 0.000206 9 H -0.054246 0.000336 0.005754 -0.007041 -0.000051 0.000055 10 H 0.005211 0.000206 -0.000054 -0.000208 -0.000008 -0.000002 11 H -0.008936 0.001178 0.004999 -0.000054 -0.000173 -0.000008 12 C -0.023294 0.566596 -0.001344 0.000375 -0.035395 -0.025869 13 C -0.021164 -0.042838 0.001184 0.000207 -0.008929 0.005212 14 H 0.000339 -0.054243 -0.000051 0.000054 0.005752 -0.007050 15 H 0.000207 0.005212 -0.000008 -0.000002 -0.000054 -0.000208 16 H 0.001182 -0.008925 -0.000173 -0.000008 0.004993 -0.000054 7 8 9 10 11 12 1 C 0.566639 -0.042825 -0.054246 0.005211 -0.008936 -0.023294 2 C -0.023263 -0.021177 0.000336 0.000206 0.001178 0.566596 3 H -0.035420 -0.008933 0.005754 -0.000054 0.004999 -0.001344 4 H -0.025867 0.005212 -0.007041 -0.000208 -0.000054 0.000375 5 H -0.001336 0.001179 -0.000051 -0.000008 -0.000173 -0.035395 6 H 0.000373 0.000206 0.000055 -0.000002 -0.000008 -0.025869 7 C 4.723635 0.566508 0.377109 -0.025873 -0.035386 -0.041535 8 C 0.566508 5.092630 -0.054246 0.364840 0.370458 -0.023279 9 H 0.377109 -0.054246 0.617676 -0.007047 0.005751 -0.001128 10 H -0.025873 0.364840 -0.007047 0.567523 -0.041533 0.000373 11 H -0.035386 0.370458 0.005751 -0.041533 0.575568 -0.001338 12 C -0.041535 -0.023279 -0.001128 0.000373 -0.001338 4.723618 13 C -0.023308 0.107700 0.000342 -0.007175 -0.013086 0.566567 14 H -0.001126 0.000338 -0.000314 0.000055 -0.000051 0.377108 15 H 0.000375 -0.007184 0.000054 -0.001470 0.000859 -0.025867 16 H -0.001339 -0.013088 -0.000051 0.000860 -0.003851 -0.035406 13 14 15 16 1 C -0.021164 0.000339 0.000207 0.001182 2 C -0.042838 -0.054243 0.005212 -0.008925 3 H 0.001184 -0.000051 -0.000008 -0.000173 4 H 0.000207 0.000054 -0.000002 -0.000008 5 H -0.008929 0.005752 -0.000054 0.004993 6 H 0.005212 -0.007050 -0.000208 -0.000054 7 C -0.023308 -0.001126 0.000375 -0.001339 8 C 0.107700 0.000338 -0.007184 -0.013088 9 H 0.000342 -0.000314 0.000054 -0.000051 10 H -0.007175 0.000055 -0.001470 0.000860 11 H -0.013086 -0.000051 0.000859 -0.003851 12 C 0.566567 0.377108 -0.025867 -0.035406 13 C 5.092529 -0.054252 0.364841 0.370458 14 H -0.054252 0.617691 -0.007048 0.005753 15 H 0.364841 -0.007048 0.567520 -0.041537 16 H 0.370458 0.005753 -0.041537 0.575617 Mulliken charges: 1 1 C -0.338261 2 C -0.338335 3 H 0.145551 4 H 0.144304 5 H 0.145581 6 H 0.144284 7 C -0.020186 8 C -0.338339 9 H 0.117049 10 H 0.144299 11 H 0.145602 12 C -0.020183 13 C -0.338290 14 H 0.117046 15 H 0.144310 16 H 0.145569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048406 2 C -0.048470 7 C 0.096863 8 C -0.048439 12 C 0.096863 13 C -0.048410 APT charges: 1 1 C 0.081506 2 C 0.081372 3 H -0.013924 4 H -0.008541 5 H -0.013895 6 H -0.008603 7 C -0.122014 8 C 0.081352 9 H 0.004111 10 H -0.008583 11 H -0.013877 12 C -0.121989 13 C 0.081462 14 H 0.004086 15 H -0.008556 16 H -0.013907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059041 2 C 0.058875 7 C -0.117904 8 C 0.058892 12 C -0.117903 13 C 0.058999 Electronic spatial extent (au): = 605.6268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0004 Z= -0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4843 YY= -35.5682 ZZ= -35.6109 XY= 0.0028 XZ= 0.0004 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5965 YY= 2.3196 ZZ= 2.2769 XY= 0.0028 XZ= 0.0004 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0007 ZZZ= -1.2152 XYY= 0.0000 XXY= -0.0035 XXZ= 2.5286 XZZ= 0.0000 YZZ= 0.0016 YYZ= 1.5470 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.2395 YYYY= -319.1776 ZZZZ= -94.8199 XXXY= 0.0194 XXXZ= 0.0034 YYYX= -0.0053 YYYZ= 0.0024 ZZZX= 0.0013 ZZZY= -0.0002 XXYY= -119.4996 XXZZ= -79.0300 YYZZ= -70.2627 XXYZ= -0.0023 YYXZ= 0.0011 ZZXY= 0.0081 N-N= 2.251340186694D+02 E-N=-9.924154455315D+02 KE= 2.321694936889D+02 Exact polarizability: 72.816 0.009 80.976 0.001 0.002 55.246 Approx polarizability: 124.918 0.021 140.194 0.002 0.004 81.664 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 --- -530.0304 -9.4662 -0.0006 -0.0006 -0.0005 15.4582 Low frequencies --- 17.6698 135.5764 261.5656 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5706569 1.2067407 0.5196794 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 -- -530.0304 135.5198 261.5656 Red. masses -- 9.1576 2.2442 6.7699 Frc consts -- 1.5158 0.0243 0.2729 IR Inten -- 0.3389 0.0000 0.2872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.43 -0.03 -0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.43 -0.03 -0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 3 1 0.15 -0.03 -0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 4 1 -0.20 0.01 -0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 5 1 -0.15 -0.03 -0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 6 1 0.20 0.01 -0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 7 6 0.00 0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 8 6 0.43 -0.03 0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 9 1 0.00 0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 10 1 0.20 0.01 0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 11 1 -0.15 -0.04 0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 12 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 13 6 -0.43 -0.03 0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 14 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 15 1 -0.20 0.01 0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 16 1 0.15 -0.03 0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 4 5 6 A A A Frequencies -- 339.1841 384.6418 401.4840 Red. masses -- 4.4908 2.0930 1.7252 Frc consts -- 0.3044 0.1824 0.1638 IR Inten -- 0.0000 6.2557 2.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.16 -0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.21 0.16 0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 3 1 0.21 -0.16 -0.05 -0.25 -0.05 0.09 -0.09 0.36 -0.05 4 1 0.24 -0.15 -0.04 -0.02 0.00 0.08 0.02 -0.04 -0.27 5 1 0.21 0.16 0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 6 1 0.24 0.15 0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 7 6 0.00 -0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 8 6 -0.21 -0.16 0.05 -0.07 0.00 0.09 -0.02 -0.09 -0.03 9 1 0.00 -0.17 0.00 0.53 0.00 -0.07 0.12 0.00 0.10 10 1 -0.24 -0.15 0.04 -0.02 0.00 0.08 0.02 0.04 -0.27 11 1 -0.21 -0.16 0.05 -0.25 0.05 0.09 -0.09 -0.36 -0.05 12 6 0.00 0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 13 6 -0.21 0.16 -0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 14 1 0.00 0.17 0.00 0.53 0.00 0.07 0.10 0.00 -0.10 15 1 -0.24 0.15 -0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 16 1 -0.21 0.16 -0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 7 8 9 A A A Frequencies -- 403.7760 436.9636 747.3126 Red. masses -- 2.0923 1.8398 1.4067 Frc consts -- 0.2010 0.2070 0.4629 IR Inten -- 0.1507 0.0654 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 2 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 3 1 -0.17 -0.20 0.06 0.11 -0.33 0.04 0.22 -0.08 -0.01 4 1 0.07 0.02 0.13 -0.01 0.03 0.25 -0.38 0.02 0.13 5 1 0.17 -0.19 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 6 1 -0.07 0.02 0.12 0.01 0.03 0.25 0.38 0.02 0.13 7 6 0.16 0.00 -0.12 -0.11 0.00 -0.08 0.13 0.00 0.00 8 6 -0.04 0.04 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 9 1 0.49 0.00 -0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 10 1 0.07 -0.02 0.13 -0.01 -0.03 0.25 -0.38 -0.02 0.13 11 1 -0.17 0.20 0.06 0.11 0.33 0.04 0.22 0.08 -0.01 12 6 -0.16 0.00 -0.11 0.11 0.00 -0.08 -0.13 0.00 0.00 13 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 14 1 -0.49 0.00 -0.17 0.30 0.00 -0.05 0.23 0.00 0.06 15 1 -0.07 -0.02 0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 16 1 0.17 0.19 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 10 11 12 A A A Frequencies -- 769.2747 783.0797 831.5319 Red. masses -- 1.4512 1.1064 1.0963 Frc consts -- 0.5060 0.3997 0.4466 IR Inten -- 39.5693 1.6918 23.3107 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.03 0.03 -0.02 0.02 -0.01 0.04 0.00 0.03 0.02 3 1 -0.14 0.03 0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 4 1 0.39 0.01 -0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 5 1 -0.14 -0.03 -0.02 0.30 0.19 0.03 0.30 0.05 0.02 6 1 0.39 -0.01 0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 7 6 -0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 8 6 0.03 0.03 0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 9 1 0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.39 -0.01 -0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 11 1 -0.14 -0.03 0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 12 6 -0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 13 6 0.03 -0.03 -0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 14 1 0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 15 1 0.39 0.01 0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 16 1 -0.14 0.03 -0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 14 15 A A A Frequencies -- 864.7712 960.6183 981.7336 Red. masses -- 1.1883 1.0639 1.2351 Frc consts -- 0.5236 0.5784 0.7014 IR Inten -- 0.0000 0.0000 2.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 2 6 0.00 -0.02 0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 3 1 0.29 -0.16 -0.05 -0.22 -0.28 -0.01 -0.28 -0.02 0.01 4 1 -0.30 0.08 0.17 0.20 0.17 0.16 -0.35 -0.02 0.07 5 1 0.29 0.16 0.04 -0.22 0.28 0.01 0.28 -0.02 0.00 6 1 -0.30 -0.08 -0.17 0.20 -0.17 -0.16 0.35 -0.02 0.07 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 8 6 0.00 0.02 0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 9 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 -0.06 10 1 0.30 0.08 -0.17 -0.20 0.17 -0.16 -0.35 0.02 0.07 11 1 -0.29 -0.16 0.04 0.22 -0.28 0.01 -0.28 0.02 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 13 6 0.00 -0.03 -0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 14 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 -0.06 15 1 0.30 -0.08 0.17 -0.20 -0.17 0.16 0.35 0.02 0.07 16 1 -0.29 0.16 -0.05 0.22 0.28 -0.01 0.28 0.02 0.00 16 17 18 A A A Frequencies -- 989.3164 1012.8887 1019.9364 Red. masses -- 1.0832 1.3884 1.2414 Frc consts -- 0.6246 0.8392 0.7609 IR Inten -- 0.0925 0.2369 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.07 0.04 0.01 -0.07 -0.01 0.00 2 6 -0.01 -0.02 0.03 -0.07 -0.04 -0.01 -0.07 0.01 0.00 3 1 0.24 0.27 0.01 0.25 0.01 0.01 0.36 0.01 -0.01 4 1 -0.16 -0.17 -0.16 0.37 0.15 0.03 0.33 0.07 -0.03 5 1 -0.24 0.27 0.01 0.25 -0.01 -0.01 0.36 -0.01 0.01 6 1 0.16 -0.17 -0.16 0.37 -0.15 -0.03 0.33 -0.07 0.03 7 6 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 -0.01 0.00 8 6 -0.01 -0.02 -0.03 -0.07 -0.04 0.01 0.07 -0.01 0.00 9 1 0.00 0.27 0.00 -0.20 0.00 0.01 0.00 -0.01 0.00 10 1 0.16 -0.17 0.16 0.37 -0.15 0.03 -0.33 0.07 0.03 11 1 -0.24 0.27 -0.01 0.25 -0.01 0.01 -0.36 0.01 0.01 12 6 0.00 0.00 0.00 0.05 0.00 0.04 0.00 0.01 0.00 13 6 0.01 -0.02 -0.03 -0.07 0.04 -0.01 0.07 0.01 0.00 14 1 0.00 0.27 0.00 -0.20 0.00 -0.01 0.00 0.01 0.00 15 1 -0.16 -0.17 0.16 0.37 0.15 -0.03 -0.33 -0.07 -0.03 16 1 0.24 0.27 -0.01 0.25 0.01 -0.01 -0.36 -0.01 -0.01 19 20 21 A A A Frequencies -- 1037.4201 1040.7580 1080.0040 Red. masses -- 1.4366 1.4125 1.3463 Frc consts -- 0.9110 0.9014 0.9252 IR Inten -- 0.1748 42.6724 0.0334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 -0.01 -0.08 -0.01 2 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 0.01 -0.08 -0.01 3 1 0.24 -0.08 0.00 -0.20 0.07 0.01 0.31 0.03 -0.03 4 1 0.11 0.25 0.21 0.13 -0.18 -0.20 -0.13 -0.16 -0.10 5 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 -0.31 0.03 -0.03 6 1 -0.11 0.25 0.21 0.13 0.18 0.20 0.13 -0.16 -0.10 7 6 -0.05 0.00 0.00 0.06 0.00 -0.01 -0.03 0.00 0.05 8 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 -0.01 0.08 -0.01 9 1 0.34 0.00 -0.07 -0.45 0.00 0.09 0.42 0.00 -0.03 10 1 0.11 -0.25 0.21 0.14 0.18 -0.20 -0.13 0.16 -0.10 11 1 0.24 0.08 0.00 -0.20 -0.07 0.01 0.31 -0.03 -0.03 12 6 0.05 0.00 0.00 0.06 0.00 0.01 0.03 0.00 0.05 13 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 0.01 0.08 -0.01 14 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 -0.43 0.00 -0.03 15 1 -0.11 -0.25 0.21 0.13 -0.18 0.20 0.13 0.16 -0.10 16 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 -0.31 -0.03 -0.03 22 23 24 A A A Frequencies -- 1081.1994 1284.9850 1286.6486 Red. masses -- 1.3321 1.3795 2.1723 Frc consts -- 0.9175 1.3420 2.1188 IR Inten -- 7.1933 0.8670 0.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.03 0.09 3 1 -0.37 -0.09 0.02 -0.17 -0.20 -0.04 -0.05 -0.43 -0.07 4 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 5 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 -0.04 0.42 0.06 6 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.13 -0.03 0.02 7 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 8 6 0.04 -0.08 0.00 -0.01 -0.04 0.06 -0.03 0.03 -0.09 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.02 0.18 10 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 11 1 -0.37 0.09 0.02 0.18 -0.22 0.05 -0.04 0.42 -0.06 12 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 13 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 14 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.02 -0.18 15 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 16 1 -0.37 -0.09 -0.02 -0.17 -0.20 0.04 -0.05 -0.44 0.07 25 26 27 A A A Frequencies -- 1293.9006 1305.4241 1447.7838 Red. masses -- 2.0198 1.2584 1.3205 Frc consts -- 1.9923 1.2635 1.6308 IR Inten -- 0.5694 0.0000 4.0058 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 -0.02 0.03 0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 3 1 0.16 0.42 0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 4 1 -0.09 -0.04 -0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 5 1 -0.16 0.41 0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 6 1 0.09 -0.04 -0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 7 6 -0.04 0.00 -0.17 0.00 0.05 0.00 0.00 0.11 0.00 8 6 0.02 -0.03 0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 9 1 -0.03 0.00 -0.17 0.00 0.63 0.00 0.00 -0.41 0.00 10 1 -0.09 0.04 -0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 11 1 0.16 -0.42 0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 12 6 0.04 0.00 -0.17 0.00 -0.05 0.00 0.00 0.11 0.00 13 6 -0.02 -0.02 0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 14 1 0.03 0.00 -0.17 0.00 -0.64 0.00 0.00 -0.40 0.00 15 1 0.09 0.04 -0.02 -0.01 0.03 -0.05 -0.06 -0.20 0.27 16 1 -0.16 -0.41 0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 28 29 30 A A A Frequencies -- 1460.1638 1542.4903 1556.7038 Red. masses -- 1.1878 1.3408 1.2925 Frc consts -- 1.4921 1.8796 1.8454 IR Inten -- 0.0000 0.3397 5.4510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 0.07 0.04 -0.01 -0.06 -0.04 2 6 0.01 0.01 0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.04 3 1 -0.05 0.28 -0.03 0.05 -0.31 0.07 -0.07 0.31 -0.06 4 1 0.03 0.19 0.31 -0.03 -0.16 -0.34 0.02 0.15 0.33 5 1 -0.05 -0.28 0.03 0.05 0.31 -0.07 0.07 0.31 -0.06 6 1 0.03 -0.20 -0.31 -0.03 0.16 0.34 -0.02 0.16 0.33 7 6 0.00 -0.08 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 8 6 -0.01 -0.01 0.02 0.01 -0.07 0.04 -0.01 0.06 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 -0.03 0.19 -0.31 -0.03 0.16 -0.34 0.02 -0.16 0.33 11 1 0.05 0.28 0.03 0.05 0.31 0.07 -0.07 -0.31 -0.06 12 6 0.00 0.08 0.00 -0.02 0.00 0.04 -0.02 0.00 0.03 13 6 -0.01 0.01 -0.02 0.01 0.07 -0.04 0.01 0.06 -0.04 14 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 15 1 -0.03 -0.20 0.31 -0.03 -0.16 0.34 -0.02 -0.16 0.33 16 1 0.05 -0.28 -0.03 0.05 -0.31 -0.07 0.07 -0.31 -0.06 31 32 33 A A A Frequencies -- 1575.2970 1639.4309 3135.0752 Red. masses -- 1.8808 3.4739 1.0843 Frc consts -- 2.7499 5.5011 6.2792 IR Inten -- 0.2016 0.0000 8.5791 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 2 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 3 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 4 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 5 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 6 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 7 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 8 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 11 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 12 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 13 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 14 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.68 15 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 16 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 34 35 36 A A A Frequencies -- 3138.2831 3147.8939 3151.8681 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1784 6.2131 IR Inten -- 33.3593 0.0010 10.7261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 2 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 3 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 -0.02 -0.38 4 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 0.06 -0.25 0.15 5 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 0.02 0.39 6 1 0.02 0.09 -0.05 -0.06 -0.27 0.16 0.06 0.25 -0.15 7 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 9 1 0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 0.12 10 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 0.06 0.25 0.15 11 1 0.00 0.00 0.01 0.00 0.02 -0.38 -0.01 0.02 -0.39 12 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 14 1 -0.12 0.00 0.67 0.00 0.00 0.00 0.02 0.00 -0.12 15 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 0.06 -0.26 -0.15 16 1 0.00 0.00 0.01 0.00 -0.02 0.38 -0.01 -0.02 0.39 37 38 39 A A A Frequencies -- 3157.3515 3162.9810 3226.2558 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8475 IR Inten -- 31.5286 5.2499 0.0018 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 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 3 1 0.00 -0.02 -0.37 0.01 0.02 0.36 0.00 0.03 0.32 4 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 0.08 -0.34 0.19 5 1 0.00 -0.02 -0.37 -0.01 0.02 0.36 0.00 -0.03 -0.32 6 1 -0.07 -0.29 0.17 0.06 0.28 -0.17 0.08 0.35 -0.19 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 -0.07 -0.28 -0.17 -0.07 -0.29 -0.17 -0.07 -0.32 -0.18 11 1 0.00 -0.02 0.36 0.01 -0.02 0.36 0.00 0.02 -0.30 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 14 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 15 1 0.07 -0.28 -0.17 0.07 -0.29 -0.17 -0.07 0.32 0.18 16 1 0.00 -0.02 0.36 -0.01 -0.02 0.36 0.00 -0.02 0.30 40 41 42 A A A Frequencies -- 3227.3518 3237.5564 3241.3271 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8463 6.8848 6.8978 IR Inten -- 1.2033 14.5613 48.4572 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 0.01 -0.02 0.04 2 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 3 1 0.00 0.03 0.29 0.00 0.03 0.34 0.00 -0.03 -0.34 4 1 0.07 -0.32 0.18 0.07 -0.32 0.18 -0.07 0.30 -0.17 5 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 6 1 0.07 0.32 -0.18 -0.07 -0.32 0.18 0.07 0.30 -0.17 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.08 0.34 0.19 -0.07 -0.31 -0.17 -0.07 -0.31 -0.17 11 1 0.00 -0.03 0.32 0.00 0.03 -0.33 0.00 0.03 -0.35 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 14 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 15 1 0.08 -0.34 -0.19 0.07 -0.31 -0.17 0.07 -0.31 -0.17 16 1 0.00 0.03 -0.32 0.00 0.03 -0.33 0.00 0.03 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 406.31177 506.04869 791.61670 X 1.00000 0.00022 0.00000 Y -0.00022 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21317 0.17116 0.10941 Rotational constants (GHZ): 4.44176 3.56634 2.27982 1 imaginary frequencies ignored. Zero-point vibrational energy 369536.9 (Joules/Mol) 88.32145 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.98 376.33 488.01 553.41 577.65 (Kelvin) 580.94 628.69 1075.21 1106.81 1126.68 1196.39 1244.21 1382.11 1412.49 1423.40 1457.32 1467.46 1492.61 1497.42 1553.88 1555.60 1848.80 1851.20 1861.63 1878.21 2083.04 2100.85 2219.30 2239.75 2266.50 2358.77 4510.67 4515.28 4529.11 4534.83 4542.72 4550.82 4641.86 4643.43 4658.12 4663.54 Zero-point correction= 0.140749 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148029 Thermal correction to Gibbs Free Energy= 0.111338 Sum of electronic and zero-point Energies= -234.402344 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395064 Sum of electronic and thermal Free Energies= -234.431755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.297 24.522 77.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.590 Vibrational 90.520 18.560 11.504 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.021 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.390 0.836 Q Log10(Q) Ln(Q) Total Bot 0.613981D-51 -51.211845 -117.919631 Total V=0 0.337402D+14 13.528148 31.149712 Vib (Bot) 0.145455D-63 -63.837272 -146.990752 Vib (Bot) 1 0.150220D+01 0.176727 0.406929 Vib (Bot) 2 0.742000D+00 -0.129596 -0.298405 Vib (Bot) 3 0.547728D+00 -0.261435 -0.601976 Vib (Bot) 4 0.468531D+00 -0.329262 -0.758153 Vib (Bot) 5 0.443461D+00 -0.353144 -0.813145 Vib (Bot) 6 0.440201D+00 -0.356349 -0.820525 Vib (Bot) 7 0.396573D+00 -0.401676 -0.924894 Vib (V=0) 0.799321D+01 0.902721 2.078592 Vib (V=0) 1 0.208322D+01 0.318736 0.733917 Vib (V=0) 2 0.139474D+01 0.144494 0.332710 Vib (V=0) 3 0.124162D+01 0.093990 0.216420 Vib (V=0) 4 0.118522D+01 0.073798 0.169925 Vib (V=0) 5 0.116832D+01 0.067564 0.155571 Vib (V=0) 6 0.116617D+01 0.066760 0.153721 Vib (V=0) 7 0.113818D+01 0.056210 0.129428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144421D+06 5.159630 11.880487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002347 0.000002042 0.000030545 2 6 -0.000006759 -0.000007403 0.000027356 3 1 -0.000007675 0.000006772 -0.000004820 4 1 -0.000002738 -0.000012982 0.000002532 5 1 0.000011299 0.000008432 -0.000005750 6 1 -0.000006103 0.000008915 0.000008585 7 6 0.000014396 -0.000004288 -0.000042344 8 6 -0.000003526 -0.000043377 0.000003173 9 1 -0.000002086 0.000010205 -0.000006335 10 1 0.000002002 0.000020786 0.000020845 11 1 0.000001719 -0.000005551 -0.000001157 12 6 0.000006695 0.000004381 -0.000053739 13 6 0.000002377 0.000042081 0.000008970 14 1 -0.000005787 -0.000015464 -0.000005650 15 1 0.000002528 -0.000009204 0.000015168 16 1 -0.000003996 -0.000005346 0.000002623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053739 RMS 0.000016449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051498 RMS 0.000011922 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 --- -0.03651 0.00233 0.00719 0.00819 0.01311 Eigenvalues --- 0.01482 0.02385 0.02474 0.02989 0.03104 Eigenvalues --- 0.03790 0.03887 0.04160 0.04841 0.05280 Eigenvalues --- 0.05328 0.05481 0.05491 0.05597 0.05860 Eigenvalues --- 0.06501 0.06969 0.07561 0.10573 0.10820 Eigenvalues --- 0.12100 0.13134 0.17784 0.34708 0.34951 Eigenvalues --- 0.35542 0.35678 0.35877 0.36082 0.36102 Eigenvalues --- 0.36144 0.36168 0.36388 0.37929 0.43345 Eigenvalues --- 0.43583 0.51532 Eigenvectors required to have negative eigenvalues: R12 R1 D26 D19 D42 1 0.57606 -0.57604 0.11811 -0.11799 -0.11794 D13 D23 D18 D39 D12 1 0.11782 0.11579 -0.11574 -0.11566 0.11560 Angle between quadratic step and forces= 68.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077129 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17119 -0.00001 0.00000 -0.00096 -0.00096 4.17022 R2 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R3 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R4 2.63269 0.00002 0.00000 0.00012 0.00012 2.63281 R5 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R6 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R7 2.63273 0.00001 0.00000 0.00008 0.00008 2.63282 R8 2.63282 0.00001 0.00000 0.00000 0.00000 2.63282 R9 2.06192 0.00001 0.00000 0.00001 0.00001 2.06192 R10 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R11 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R12 4.17076 -0.00002 0.00000 -0.00053 -0.00053 4.17022 R13 2.63275 0.00002 0.00000 0.00006 0.00006 2.63281 R14 2.06192 0.00001 0.00000 0.00000 0.00000 2.06192 R15 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R16 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 A1 1.57949 0.00000 0.00000 0.00014 0.00014 1.57963 A2 1.77939 -0.00001 0.00000 0.00002 0.00002 1.77941 A3 1.80617 0.00001 0.00000 0.00016 0.00015 1.80632 A4 1.99726 0.00000 0.00000 -0.00013 -0.00013 1.99713 A5 2.07591 0.00000 0.00000 -0.00002 -0.00002 2.07589 A6 2.08961 0.00001 0.00000 -0.00001 -0.00001 2.08959 A7 1.57950 -0.00001 0.00000 0.00014 0.00014 1.57964 A8 1.77968 -0.00001 0.00000 -0.00024 -0.00024 1.77944 A9 1.80613 0.00001 0.00000 0.00019 0.00019 1.80631 A10 1.99713 0.00000 0.00000 -0.00001 -0.00001 1.99712 A11 2.07618 0.00000 0.00000 -0.00029 -0.00029 2.07589 A12 2.08935 0.00000 0.00000 0.00023 0.00023 2.08959 A13 2.13432 -0.00005 0.00000 -0.00031 -0.00031 2.13401 A14 2.04445 0.00003 0.00000 0.00015 0.00015 2.04459 A15 2.04443 0.00002 0.00000 0.00017 0.00017 2.04459 A16 2.08943 0.00000 0.00000 0.00016 0.00016 2.08959 A17 2.07607 0.00000 0.00000 -0.00018 -0.00018 2.07589 A18 1.80631 0.00001 0.00000 0.00001 0.00001 1.80631 A19 1.99730 -0.00001 0.00000 -0.00018 -0.00018 1.99712 A20 1.77913 0.00000 0.00000 0.00031 0.00031 1.77944 A21 1.57961 0.00000 0.00000 0.00003 0.00003 1.57964 A22 2.13454 -0.00005 0.00000 -0.00052 -0.00052 2.13401 A23 2.04438 0.00002 0.00000 0.00021 0.00021 2.04459 A24 2.04423 0.00003 0.00000 0.00036 0.00036 2.04459 A25 1.80614 0.00001 0.00000 0.00018 0.00018 1.80632 A26 1.77898 0.00000 0.00000 0.00043 0.00043 1.77941 A27 1.57981 0.00000 0.00000 -0.00018 -0.00018 1.57963 A28 2.08946 0.00001 0.00000 0.00014 0.00014 2.08959 A29 2.07614 -0.00001 0.00000 -0.00026 -0.00026 2.07589 A30 1.99726 0.00000 0.00000 -0.00013 -0.00013 1.99713 D1 0.00152 -0.00001 0.00000 -0.00146 -0.00146 0.00005 D2 2.01082 -0.00001 0.00000 -0.00146 -0.00146 2.00935 D3 -2.09284 0.00000 0.00000 -0.00123 -0.00123 -2.09407 D4 -2.00789 0.00000 0.00000 -0.00136 -0.00136 -2.00925 D5 0.00141 0.00000 0.00000 -0.00136 -0.00136 0.00005 D6 2.18094 0.00000 0.00000 -0.00113 -0.00113 2.17981 D7 2.09560 -0.00001 0.00000 -0.00142 -0.00142 2.09418 D8 -2.17829 -0.00001 0.00000 -0.00142 -0.00142 -2.17971 D9 0.00124 0.00000 0.00000 -0.00119 -0.00119 0.00005 D10 -1.12096 -0.00001 0.00000 0.00056 0.00056 -1.12041 D11 1.64471 0.00000 0.00000 0.00061 0.00061 1.64532 D12 0.59315 0.00000 0.00000 0.00081 0.00081 0.59396 D13 -2.92436 0.00001 0.00000 0.00086 0.00086 -2.92350 D14 -3.08389 0.00000 0.00000 0.00043 0.00043 -3.08346 D15 -0.31821 0.00001 0.00000 0.00048 0.00048 -0.31773 D16 1.11984 0.00001 0.00000 0.00051 0.00051 1.12035 D17 -1.64565 0.00000 0.00000 0.00028 0.00028 -1.64538 D18 -0.59434 0.00001 0.00000 0.00032 0.00032 -0.59401 D19 2.92335 0.00000 0.00000 0.00009 0.00009 2.92344 D20 3.08297 0.00000 0.00000 0.00046 0.00046 3.08343 D21 0.31748 -0.00001 0.00000 0.00022 0.00022 0.31770 D22 3.08254 0.00002 0.00000 0.00089 0.00089 3.08343 D23 -0.59445 0.00001 0.00000 0.00044 0.00044 -0.59401 D24 1.11993 0.00001 0.00000 0.00042 0.00042 1.12035 D25 0.31686 0.00001 0.00000 0.00084 0.00084 0.31770 D26 2.92305 0.00000 0.00000 0.00039 0.00039 2.92344 D27 -1.64575 0.00000 0.00000 0.00037 0.00037 -1.64538 D28 0.00103 0.00000 0.00000 -0.00097 -0.00097 0.00005 D29 2.18037 0.00001 0.00000 -0.00056 -0.00056 2.17981 D30 -2.09339 0.00001 0.00000 -0.00069 -0.00069 -2.09407 D31 -2.17842 -0.00001 0.00000 -0.00129 -0.00129 -2.17971 D32 0.00092 0.00000 0.00000 -0.00087 -0.00087 0.00005 D33 2.01035 0.00000 0.00000 -0.00100 -0.00100 2.00935 D34 2.09533 -0.00001 0.00000 -0.00115 -0.00115 2.09418 D35 -2.00852 0.00001 0.00000 -0.00073 -0.00073 -2.00925 D36 0.00092 0.00000 0.00000 -0.00086 -0.00086 0.00006 D37 -1.12095 0.00000 0.00000 0.00055 0.00055 -1.12040 D38 -3.08327 -0.00001 0.00000 -0.00019 -0.00019 -3.08346 D39 0.59360 0.00000 0.00000 0.00036 0.00036 0.59396 D40 1.64457 0.00000 0.00000 0.00075 0.00075 1.64532 D41 -0.31774 -0.00001 0.00000 0.00001 0.00001 -0.31773 D42 -2.92406 0.00001 0.00000 0.00056 0.00056 -2.92350 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-1.173240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RB3LYP|6-31G(d)|C6H10|KWL11|16-M ar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.3183003603,1.0092207362,0.042 7441824|C,-1.150809297,-1.1916562365,0.0269028654|H,-1.5144944505,0.99 60733412,1.1116579133|H,-2.1983835085,1.1724381864,-0.5739625773|H,-1. 3471856808,-1.223774136,1.0953853619|H,-1.9957931829,-1.4775495346,-0. 5942253436|C,-0.070302949,1.4332784471,-0.4084430335|C,1.100942814,1.1 918672587,0.3063898573|H,0.0308042413,1.6349958795,-1.4759764361|H,2.0 585054027,1.4927664271,-0.1107996331|H,1.0637980863,1.1918811712,1.392 5943063|C,0.1470820446,-1.4154035408,-0.4273787716|C,1.2683193936,-1.0 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Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 02:14:52 2014.