Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6180. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_Wi llFail.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ anti2_optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.88735 -1.63453 -1.60468 C 0.67569 -1.3996 -1.14764 C 0.14985 -0.03922 -0.76077 C -0.14985 0.03922 0.76077 C -0.67569 1.3996 1.14764 C -1.88735 1.63453 1.60468 H 2.21721 -2.62539 -1.85278 H -0.01113 -2.21796 -1.01224 H 0.01113 2.21796 1.01224 H -2.60016 0.84412 1.75304 H -2.21721 2.62539 1.85278 H 2.60016 -0.84412 -1.75304 H -0.76796 0.17094 -1.30105 H 0.87159 0.72594 -1.02599 H -0.87159 -0.72594 1.02599 H 0.76796 -0.17094 1.30105 --------------------- Boat_TS_QST2_WillFail --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14985 0.03922 0.76077 C -0.67569 1.3996 1.14764 C -1.88735 1.63453 1.60468 C 1.88735 -1.63453 -1.60468 C 0.67569 -1.3996 -1.14764 C 0.14985 -0.03922 -0.76077 H 0.76796 -0.17094 1.30105 H 0.01113 2.21796 1.01224 H -0.01113 -2.21796 -1.01224 H 0.87159 0.72594 -1.02599 H -0.76796 0.17094 -1.30105 H -0.87159 -0.72594 1.02599 H -2.21721 2.62539 1.85278 H -2.60016 0.84412 1.75304 H 2.60016 -0.84412 -1.75304 H 2.21721 -2.62539 -1.85278 Iteration 1 RMS(Cart)= 0.13468440 RMS(Int)= 0.86294802 Iteration 2 RMS(Cart)= 0.12572346 RMS(Int)= 0.81460822 Iteration 3 RMS(Cart)= 0.10732230 RMS(Int)= 0.77387998 Iteration 4 RMS(Cart)= 0.08816357 RMS(Int)= 0.74292089 Iteration 5 RMS(Cart)= 0.07077591 RMS(Int)= 0.71865510 Iteration 6 RMS(Cart)= 0.06488730 RMS(Int)= 0.69923512 Iteration 7 RMS(Cart)= 0.06065187 RMS(Int)= 0.68403298 Iteration 8 RMS(Cart)= 0.05474549 RMS(Int)= 0.67111998 Iteration 9 RMS(Cart)= 0.05137744 RMS(Int)= 0.66100111 Iteration 10 RMS(Cart)= 0.04858076 RMS(Int)= 0.65389416 Iteration 11 RMS(Cart)= 0.04544812 RMS(Int)= 0.64948768 Iteration 12 RMS(Cart)= 0.04221938 RMS(Int)= 0.64743338 Iteration 13 RMS(Cart)= 0.03937032 RMS(Int)= 0.64733717 Iteration 14 RMS(Cart)= 0.03693053 RMS(Int)= 0.64612370 Iteration 15 RMS(Cart)= 0.04914101 RMS(Int)= 0.62536831 Iteration 16 RMS(Cart)= 0.03150690 RMS(Int)= 0.61641318 Iteration 17 RMS(Cart)= 0.03056737 RMS(Int)= 0.61180491 Iteration 18 RMS(Cart)= 0.01087177 RMS(Int)= 0.60972025 Iteration 19 RMS(Cart)= 0.00223265 RMS(Int)= 0.60877258 Iteration 20 RMS(Cart)= 0.00090503 RMS(Int)= 0.60831937 Iteration 21 RMS(Cart)= 0.00040185 RMS(Int)= 0.60809926 Iteration 22 RMS(Cart)= 0.00018790 RMS(Int)= 0.60799161 Iteration 23 RMS(Cart)= 0.00009024 RMS(Int)= 0.60793878 Iteration 24 RMS(Cart)= 0.00004391 RMS(Int)= 0.60791281 Iteration 25 RMS(Cart)= 0.00002151 RMS(Int)= 0.60790002 Iteration 26 RMS(Cart)= 0.00001057 RMS(Int)= 0.60789373 Iteration 27 RMS(Cart)= 0.00000520 RMS(Int)= 0.60789062 Iteration 28 RMS(Cart)= 0.00000256 RMS(Int)= 0.60788910 Iteration 29 RMS(Cart)= 0.00000126 RMS(Int)= 0.60788834 Iteration 30 RMS(Cart)= 0.00000062 RMS(Int)= 0.60788797 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.60788779 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.60788770 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.60788766 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.60788763 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.60788762 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.60788762 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.60788761 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788761 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.60788761 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6462 0.1822 0.1591 0.8735 2 11.2173 7.0930 -4.1415 -4.1243 0.9959 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6462 -0.1822 -0.2052 1.1265 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 7.0930 4.1415 4.1587 1.0041 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6462 -0.1822 -0.2052 1.1265 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6462 0.1822 0.1591 0.8735 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 1.0021 0.7154 0.4895 0.6843 18 2.1270 1.9256 -0.1038 -0.2014 1.9403 19 2.1262 2.2759 -0.1035 0.1497 -1.4459 20 2.5477 2.2649 -0.3284 -0.2828 0.8613 21 1.6623 1.7298 0.1237 0.0675 0.5457 22 2.0300 2.0436 -0.0750 0.0136 -0.1810 23 2.1783 2.1453 0.0000 -0.0329 24 2.0888 2.0599 -0.0364 -0.0289 0.7927 25 2.0160 2.0599 0.0364 0.0440 1.2073 26 1.9434 1.0021 -0.7154 -0.9413 1.3157 27 1.9194 1.9256 0.1038 0.0062 0.0597 28 1.9192 2.2759 0.1035 0.3567 3.4459 29 1.8910 2.2649 0.3284 0.3739 1.1387 30 1.9096 1.7298 -0.1237 -0.1798 1.4543 31 1.8800 2.0436 0.0750 0.1636 2.1810 32 1.9434 1.0021 -0.7154 -0.9413 1.3157 33 1.9096 1.7298 -0.1237 -0.1798 1.4543 34 1.8910 2.2649 0.3284 0.3739 1.1387 35 1.9192 2.2759 0.1035 0.3567 3.4459 36 1.9194 1.9256 0.1038 0.0062 0.0597 37 1.8800 2.0436 0.0750 0.1636 2.1810 38 2.1783 2.1453 0.0000 -0.0329 39 2.0160 2.0599 0.0364 0.0440 1.2073 40 2.0888 2.0599 -0.0364 -0.0289 0.7927 41 0.5126 1.0021 0.7154 0.4895 0.6843 42 1.6623 1.7298 0.1237 0.0675 0.5457 43 2.5477 2.2649 -0.3284 -0.2828 0.8613 44 2.1262 2.2759 -0.1035 0.1497 -1.4459 45 2.1270 1.9256 -0.1038 -0.2014 1.9403 46 2.0300 2.0436 -0.0750 0.0136 -0.1810 47 0.4684 1.1006 0.7665 0.6322 0.8248 48 -2.6543 -1.8341 0.7661 0.8203 1.0707 49 3.1260 -3.0018 -2.6558 -6.1279 2.3073 50 0.0033 0.3467 0.4854 0.3433 0.7073 51 -0.0191 -0.1684 -0.0496 -0.1493 3.0129 52 3.1414 -3.1031 -0.0499 -6.2445 125.0871 53 3.1416 3.1416 0.0000 0.0000 54 0.4111 0.8278 0.3027 0.4167 1.3766 55 -2.3575 -1.5663 0.6644 0.7912 1.1908 56 2.3575 1.5663 -0.6644 -0.7912 1.1908 57 -0.3729 -0.7475 -0.3618 -0.3746 1.0354 58 3.1416 3.1416 0.0000 0.0000 59 -0.4111 -0.8278 -0.3027 -0.4167 1.3766 60 3.1416 -3.1416 0.0000 -6.2832 61 0.3729 0.7475 0.3618 0.3746 1.0354 62 -2.0013 -1.1006 0.7665 0.9007 1.1752 63 2.1856 3.0018 -2.6558 0.8162 -0.3073 64 0.1182 0.1684 -0.0496 0.0502 -1.0129 65 1.1221 1.8341 0.7661 0.7120 0.9293 66 -0.9742 -0.3467 0.4854 0.6275 1.2927 67 -3.0416 3.1031 -0.0499 6.1447 -123.0871 68 3.1416 3.1416 0.0000 0.0000 69 -1.0165 -0.8278 0.3027 0.1887 0.6234 70 1.0287 1.5663 0.6644 0.5377 0.8092 71 -1.0287 -1.5663 -0.6644 -0.5377 0.8092 72 1.0965 0.7475 -0.3618 -0.3490 0.9646 73 3.1416 3.1416 0.0000 0.0000 74 1.0165 0.8278 -0.3027 -0.1887 0.6234 75 3.1416 3.1416 0.0000 0.0000 76 -1.0965 -0.7475 0.3618 0.3490 0.9646 77 2.0013 1.1006 -0.7665 -0.9007 1.1752 78 -1.1221 -1.8341 -0.7661 -0.7120 0.9293 79 -0.1182 -0.1684 0.0496 -0.0502 -1.0129 80 3.0416 -3.1031 0.0499 -6.1447 -123.0871 81 -2.1856 -3.0018 2.6558 -0.8162 -0.3073 82 0.9742 0.3467 -0.4854 -0.6275 1.2927 83 -0.4684 -1.1006 -0.7665 -0.6322 0.8248 84 0.0191 0.1684 0.0496 0.1493 3.0129 85 -3.1260 3.0018 2.6558 6.1279 2.3073 86 2.6543 1.8341 -0.7661 -0.8203 1.0707 87 -3.1414 3.1031 0.0499 6.2445 125.0871 88 -0.0033 -0.3467 -0.4854 -0.3433 0.7073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7534 5.9359 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4003 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7534 1.5528 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.4003 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4003 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 57.4156 29.3678 111.3488 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.3279 121.8674 109.9726 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.398 121.8228 109.9611 estimate D2E/DX2 ! ! A4 A(6,1,7) 129.7672 145.9727 108.3445 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.1086 95.2424 109.4123 estimate D2E/DX2 ! ! A6 A(7,1,12) 117.0875 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.9179 124.8057 124.8057 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.0256 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.0256 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 57.4156 111.3488 29.3678 estimate D2E/DX2 ! ! A11 A(2,3,13) 110.3279 109.9726 121.8674 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.398 109.9611 121.8228 estimate D2E/DX2 ! ! A13 A(4,3,13) 129.7672 108.3445 145.9727 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.1086 109.4123 95.2424 estimate D2E/DX2 ! ! A15 A(13,3,14) 117.0875 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 57.4156 111.3488 29.3678 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.1086 109.4123 95.2424 estimate D2E/DX2 ! ! A18 A(3,4,16) 129.7672 108.3445 145.9727 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.398 109.9611 121.8228 estimate D2E/DX2 ! ! A20 A(5,4,16) 110.3279 109.9726 121.8674 estimate D2E/DX2 ! ! A21 A(15,4,16) 117.0875 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.9179 124.8057 124.8057 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.0256 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.0256 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 57.4156 29.3678 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.1086 95.2424 109.4123 estimate D2E/DX2 ! ! A27 A(1,6,11) 129.7672 145.9727 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.398 121.8228 109.9611 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.3279 121.8674 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 117.0875 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 63.0607 26.8372 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -105.084 -152.081 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -171.9933 179.1081 -125.2258 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 19.862 0.1899 55.8156 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -9.6489 -1.0921 -6.7722 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -177.7936 179.9897 174.2691 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 47.4285 23.5562 58.2398 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.7432 -135.0766 -58.9375 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.7432 135.0766 58.9375 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -42.8284 -21.3673 -62.8228 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -47.4285 -23.5562 -58.2398 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 42.8284 21.3673 62.8228 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.0607 -114.6688 -26.8372 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 171.9933 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.6489 6.7722 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.084 64.2899 152.081 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -19.862 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 177.7936 -174.2691 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -47.4285 -58.2398 -23.5562 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.7432 58.9375 135.0766 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.7432 -58.9375 -135.0766 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 42.8284 62.8228 21.3673 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 47.4285 58.2398 23.5562 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -42.8284 -62.8228 -21.3673 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 63.0607 114.6688 26.8372 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -105.084 -64.2899 -152.081 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.6489 -6.7722 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -177.7936 174.2691 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -171.9933 -125.2258 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 19.862 55.8156 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.0607 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 9.6489 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 171.9933 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 105.084 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 177.7936 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -19.862 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296278 -1.016085 -0.899607 2 6 0 0.000111 -0.835601 -1.397912 3 6 0 -0.509320 0.418331 -1.757171 4 6 0 0.509320 -0.418331 1.757171 5 6 0 -0.000111 0.835601 1.397912 6 6 0 -1.296278 1.016085 0.899607 7 1 0 1.525108 -2.068168 -0.822069 8 1 0 -0.688997 -1.660057 -1.326037 9 1 0 0.688997 1.660057 1.326037 10 1 0 -2.125304 0.326933 0.839986 11 1 0 -1.525108 2.068168 0.822069 12 1 0 2.125304 -0.326933 -0.839986 13 1 0 -1.466968 0.308817 -2.243148 14 1 0 -0.014073 1.372646 -1.856078 15 1 0 0.014073 -1.372646 1.856078 16 1 0 1.466968 -0.308817 2.243148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400332 0.000000 3 C 2.460314 1.400332 0.000000 4 C 2.834622 3.223035 3.753429 0.000000 5 C 3.223035 3.257229 3.223035 1.400332 0.000000 6 C 3.753429 3.223035 2.834622 2.460314 1.400332 7 H 1.079470 2.043633 3.346041 3.225875 3.960617 8 H 2.130225 1.076923 2.130225 3.533273 3.758027 9 H 3.533273 3.758027 3.533273 2.130225 1.076923 10 H 4.066584 3.298039 3.060226 2.887540 2.255320 11 H 4.520731 3.960617 3.225875 3.346041 2.043633 12 H 1.079708 2.255320 2.887540 3.060226 3.298039 13 H 3.346041 2.043633 1.079470 4.520731 3.960617 14 H 2.887540 2.255320 1.079708 4.066584 3.298039 15 H 3.060226 3.298039 4.066584 1.079708 2.255320 16 H 3.225875 3.960617 4.520731 1.079470 2.043633 6 7 8 9 10 6 C 0.000000 7 H 4.520731 0.000000 8 H 3.533273 2.307119 0.000000 9 H 2.130225 4.383276 4.467160 0.000000 10 H 1.079708 4.671664 3.271508 3.151786 0.000000 11 H 1.079470 5.395952 4.383276 2.307119 1.841863 12 H 4.066584 1.841863 3.151786 3.271508 4.617089 13 H 3.225875 4.077014 2.307119 4.383276 3.152689 14 H 3.060226 3.908638 3.151786 3.271508 3.580443 15 H 2.887540 3.152689 3.271508 3.151786 2.915123 16 H 3.346041 3.534721 4.383276 2.307119 3.908638 11 12 13 14 15 11 H 0.000000 12 H 4.671664 0.000000 13 H 3.534721 3.908638 0.000000 14 H 3.152690 2.915123 1.841863 0.000000 15 H 3.908638 3.580443 4.671664 4.617089 0.000000 16 H 4.077014 3.152689 5.395952 4.671664 1.841863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.417311 -1.230157 2 6 0 -0.665481 1.486446 0.000000 3 6 0 0.000000 1.417311 1.230157 4 6 0 0.000000 -1.417311 -1.230157 5 6 0 0.665481 -1.486446 0.000000 6 6 0 0.000000 -1.417311 1.230157 7 1 0 -0.683066 1.630026 -2.038507 8 1 0 -1.739059 1.401626 0.000000 9 1 0 1.739059 -1.401626 0.000000 10 1 0 -1.055091 -1.446263 1.457561 11 1 0 0.683066 -1.630026 2.038507 12 1 0 1.055091 1.446263 -1.457561 13 1 0 -0.683066 1.630026 2.038507 14 1 0 1.055091 1.446263 1.457561 15 1 0 -1.055091 -1.446263 -1.457561 16 1 0 0.683066 -1.630026 -2.038507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3446282 2.5831297 1.8361934 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0694719063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.78D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (AU) (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (BU) (AG) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.540316362 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17708 -11.17671 -11.17638 -11.17619 -11.17060 Alpha occ. eigenvalues -- -11.17043 -1.06112 -1.04475 -0.91325 -0.89460 Alpha occ. eigenvalues -- -0.74829 -0.74784 -0.63580 -0.63257 -0.61028 Alpha occ. eigenvalues -- -0.60286 -0.51518 -0.51325 -0.50161 -0.49637 Alpha occ. eigenvalues -- -0.44077 -0.34478 -0.22528 Alpha virt. eigenvalues -- 0.05907 0.20197 0.26003 0.28220 0.28311 Alpha virt. eigenvalues -- 0.31005 0.32459 0.32867 0.34362 0.37175 Alpha virt. eigenvalues -- 0.38552 0.40380 0.42502 0.51226 0.51988 Alpha virt. eigenvalues -- 0.57783 0.58086 0.85805 0.87414 0.92728 Alpha virt. eigenvalues -- 0.93835 0.95512 1.00749 1.02007 1.02490 Alpha virt. eigenvalues -- 1.05110 1.06923 1.10264 1.12054 1.13843 Alpha virt. eigenvalues -- 1.18216 1.26477 1.29489 1.30559 1.32843 Alpha virt. eigenvalues -- 1.33521 1.34768 1.38697 1.39327 1.40860 Alpha virt. eigenvalues -- 1.41036 1.47832 1.57985 1.58223 1.63882 Alpha virt. eigenvalues -- 1.71682 1.79295 1.83668 2.01680 2.15630 Alpha virt. eigenvalues -- 2.15972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264883 0.435847 -0.097297 0.074761 -0.006487 -0.006947 2 C 0.435847 5.193323 0.435847 -0.006487 -0.013629 -0.006487 3 C -0.097297 0.435847 5.264883 -0.006947 -0.006487 0.074761 4 C 0.074761 -0.006487 -0.006947 5.264883 0.435847 -0.097297 5 C -0.006487 -0.013629 -0.006487 0.435847 5.193323 0.435847 6 C -0.006947 -0.006487 0.074761 -0.097297 0.435847 5.264883 7 H 0.386184 -0.065104 0.003844 -0.000124 0.000038 0.000005 8 H -0.040392 0.411571 -0.040392 0.000116 0.000059 0.000116 9 H 0.000116 0.000059 0.000116 -0.040392 0.411571 -0.040392 10 H 0.000038 0.000022 -0.000767 -0.000153 -0.031133 0.390160 11 H 0.000005 0.000038 -0.000124 0.003844 -0.065104 0.386184 12 H 0.390160 -0.031133 -0.000153 -0.000767 0.000022 0.000038 13 H 0.003844 -0.065104 0.386184 0.000005 0.000038 -0.000124 14 H -0.000153 -0.031133 0.390160 0.000038 0.000022 -0.000767 15 H -0.000767 0.000022 0.000038 0.390160 -0.031133 -0.000153 16 H -0.000124 0.000038 0.000005 0.386184 -0.065104 0.003844 7 8 9 10 11 12 1 C 0.386184 -0.040392 0.000116 0.000038 0.000005 0.390160 2 C -0.065104 0.411571 0.000059 0.000022 0.000038 -0.031133 3 C 0.003844 -0.040392 0.000116 -0.000767 -0.000124 -0.000153 4 C -0.000124 0.000116 -0.040392 -0.000153 0.003844 -0.000767 5 C 0.000038 0.000059 0.411571 -0.031133 -0.065104 0.000022 6 C 0.000005 0.000116 -0.040392 0.390160 0.386184 0.000038 7 H 0.502250 -0.002877 0.000000 0.000000 0.000000 -0.023389 8 H -0.002877 0.446332 0.000003 0.000085 0.000000 0.001347 9 H 0.000000 0.000003 0.446332 0.001347 -0.002877 0.000085 10 H 0.000000 0.000085 0.001347 0.442476 -0.023389 0.000001 11 H 0.000000 0.000000 -0.002877 -0.023389 0.502250 0.000000 12 H -0.023389 0.001347 0.000085 0.000001 0.000000 0.442476 13 H -0.000119 -0.002877 0.000000 0.000071 -0.000007 0.000002 14 H 0.000002 0.001347 0.000085 0.000009 0.000071 0.000674 15 H 0.000071 0.000085 0.001347 0.000674 0.000002 0.000009 16 H -0.000007 0.000000 -0.002877 0.000002 -0.000119 0.000071 13 14 15 16 1 C 0.003844 -0.000153 -0.000767 -0.000124 2 C -0.065104 -0.031133 0.000022 0.000038 3 C 0.386184 0.390160 0.000038 0.000005 4 C 0.000005 0.000038 0.390160 0.386184 5 C 0.000038 0.000022 -0.031133 -0.065104 6 C -0.000124 -0.000767 -0.000153 0.003844 7 H -0.000119 0.000002 0.000071 -0.000007 8 H -0.002877 0.001347 0.000085 0.000000 9 H 0.000000 0.000085 0.001347 -0.002877 10 H 0.000071 0.000009 0.000674 0.000002 11 H -0.000007 0.000071 0.000002 -0.000119 12 H 0.000002 0.000674 0.000009 0.000071 13 H 0.502250 -0.023389 0.000000 0.000000 14 H -0.023389 0.442476 0.000001 0.000000 15 H 0.000000 0.000001 0.442476 -0.023389 16 H 0.000000 0.000000 -0.023389 0.502250 Mulliken charges: 1 1 C -0.403673 2 C -0.257692 3 C -0.403673 4 C -0.403673 5 C -0.257692 6 C -0.403673 7 H 0.199225 8 H 0.225477 9 H 0.225477 10 H 0.220556 11 H 0.199225 12 H 0.220556 13 H 0.199225 14 H 0.220556 15 H 0.220556 16 H 0.199225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016108 2 C -0.032215 3 C 0.016108 4 C 0.016108 5 C -0.032215 6 C 0.016108 Electronic spatial extent (au): = 716.5971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5189 YY= -43.2015 ZZ= -37.0667 XY= 0.0573 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7435 YY= -4.9392 ZZ= 1.1957 XY= 0.0573 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.7703 YYYY= -611.4754 ZZZZ= -336.0402 XXXY= 36.7729 XXXZ= 0.0000 YYYX= 43.1357 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.0009 XXZZ= -67.3347 YYZZ= -138.6440 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.2911 N-N= 2.120694719063D+02 E-N=-9.618419550710D+02 KE= 2.305743432730D+02 Symmetry AG KE= 7.471528466630D+01 Symmetry BG KE= 3.936876809720D+01 Symmetry AU KE= 4.113616958252D+01 Symmetry BU KE= 7.535412092697D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029829008 -0.027352868 0.011608045 2 6 0.037174186 0.055985241 0.015374327 3 6 -0.027043465 -0.029565779 0.012931031 4 6 0.027043465 0.029565779 -0.012931031 5 6 -0.037174186 -0.055985241 -0.015374327 6 6 0.029829008 0.027352868 -0.011608045 7 1 0.012520968 0.004796081 0.011221786 8 1 0.004830764 0.000145341 -0.009928050 9 1 -0.004830764 -0.000145341 0.009928050 10 1 0.013561065 -0.001676190 0.006927662 11 1 -0.012520968 -0.004796081 -0.011221786 12 1 -0.013561065 0.001676190 -0.006927662 13 1 -0.002603363 0.016811256 0.004038526 14 1 0.006025359 -0.013883793 0.002374858 15 1 -0.006025359 0.013883793 -0.002374858 16 1 0.002603363 -0.016811256 -0.004038526 ------------------------------------------------------------------- Cartesian Forces: Max 0.055985241 RMS 0.019896370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028534546 RMS 0.009761690 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 --- 0.00478 0.01034 0.01073 0.01865 0.02110 Eigenvalues --- 0.02114 0.02481 0.02485 0.02489 0.02489 Eigenvalues --- 0.02901 0.03074 0.03469 0.03714 0.06660 Eigenvalues --- 0.06752 0.10237 0.10400 0.10456 0.10984 Eigenvalues --- 0.11597 0.11823 0.13017 0.13261 0.15626 Eigenvalues --- 0.15665 0.17190 0.21467 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.41509 0.43286 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D10 D24 1 0.24149 0.24149 0.22822 0.22822 0.22822 D25 D15 D11 D30 D26 1 0.22822 0.22455 0.22455 0.22455 0.22455 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03975 -0.03975 0.00000 0.01865 2 R2 -0.65291 0.65291 -0.01876 0.01034 3 R3 0.00171 -0.00171 0.00000 0.01073 4 R4 0.00143 -0.00143 0.00000 0.00478 5 R5 -0.03975 0.03975 -0.00588 0.02110 6 R6 0.00000 0.00000 0.00000 0.02114 7 R7 0.65291 -0.65291 0.00000 0.02481 8 R8 -0.00171 0.00171 0.00000 0.02485 9 R9 -0.00143 0.00143 0.00000 0.02489 10 R10 -0.03975 0.03975 -0.00396 0.02489 11 R11 -0.00143 0.00143 -0.00639 0.02901 12 R12 -0.00171 0.00171 0.00000 0.03074 13 R13 0.03975 -0.03975 0.00000 0.03469 14 R14 0.00000 0.00000 0.00000 0.03714 15 R15 0.00143 -0.00143 0.01921 0.06660 16 R16 0.00171 -0.00171 0.00000 0.06752 17 A1 0.08388 -0.08388 0.00000 0.10237 18 A2 -0.00009 0.00009 0.00000 0.10400 19 A3 -0.00532 0.00532 0.00520 0.10456 20 A4 -0.01933 0.01933 0.00000 0.10984 21 A5 -0.00360 0.00360 0.00000 0.11597 22 A6 -0.01146 0.01146 0.00000 0.11823 23 A7 0.00000 0.00000 -0.01717 0.13017 24 A8 0.00179 -0.00179 0.00000 0.13261 25 A9 -0.00179 0.00179 0.00000 0.15626 26 A10 -0.08388 0.08388 0.00000 0.15665 27 A11 0.00009 -0.00009 0.00000 0.17190 28 A12 0.00532 -0.00532 0.02883 0.21467 29 A13 0.01933 -0.01933 0.00000 0.36029 30 A14 0.00360 -0.00360 -0.00044 0.36030 31 A15 0.01146 -0.01146 -0.00831 0.36030 32 A16 -0.08388 0.08388 -0.00504 0.36030 33 A17 0.00360 -0.00360 0.00000 0.36058 34 A18 0.01933 -0.01933 -0.00062 0.36058 35 A19 0.00532 -0.00532 -0.00035 0.36058 36 A20 0.00009 -0.00009 -0.00098 0.36058 37 A21 0.01146 -0.01146 -0.00239 0.36369 38 A22 0.00000 0.00000 -0.00133 0.36369 39 A23 -0.00179 0.00179 -0.00528 0.41509 40 A24 0.00179 -0.00179 0.00000 0.43286 41 A25 0.08388 -0.08388 0.00000 0.45565 42 A26 -0.00360 0.00360 0.00000 0.45565 43 A27 -0.01933 0.01933 0.000001000.00000 44 A28 -0.00532 0.00532 0.000001000.00000 45 A29 -0.00009 0.00009 0.000001000.00000 46 A30 -0.01146 0.01146 0.000001000.00000 47 D1 0.07565 -0.07565 0.000001000.00000 48 D2 0.07584 -0.07584 0.000001000.00000 49 D3 0.05320 -0.05320 0.000001000.00000 50 D4 0.05340 -0.05340 0.000001000.00000 51 D5 -0.01496 0.01496 0.000001000.00000 52 D6 -0.01476 0.01476 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03500 -0.03500 0.000001000.00000 55 D9 0.08171 -0.08171 0.000001000.00000 56 D10 -0.08171 0.08171 0.000001000.00000 57 D11 -0.04671 0.04671 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03500 0.03500 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04671 -0.04671 0.000001000.00000 62 D16 0.07565 -0.07565 0.000001000.00000 63 D17 0.05320 -0.05320 0.000001000.00000 64 D18 -0.01496 0.01496 0.000001000.00000 65 D19 0.07584 -0.07584 0.000001000.00000 66 D20 0.05340 -0.05340 0.000001000.00000 67 D21 -0.01476 0.01476 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03500 -0.03500 0.000001000.00000 70 D24 0.08171 -0.08171 0.000001000.00000 71 D25 -0.08171 0.08171 0.000001000.00000 72 D26 -0.04671 0.04671 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03500 0.03500 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04671 -0.04671 0.000001000.00000 77 D31 -0.07565 0.07565 0.000001000.00000 78 D32 -0.07584 0.07584 0.000001000.00000 79 D33 0.01496 -0.01496 0.000001000.00000 80 D34 0.01476 -0.01476 0.000001000.00000 81 D35 -0.05320 0.05320 0.000001000.00000 82 D36 -0.05340 0.05340 0.000001000.00000 83 D37 -0.07565 0.07565 0.000001000.00000 84 D38 0.01496 -0.01496 0.000001000.00000 85 D39 -0.05320 0.05320 0.000001000.00000 86 D40 -0.07584 0.07584 0.000001000.00000 87 D41 0.01476 -0.01476 0.000001000.00000 88 D42 -0.05340 0.05340 0.000001000.00000 RFO step: Lambda0=1.865117919D-02 Lambda=-2.26757770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.06515637 RMS(Int)= 0.00061859 Iteration 2 RMS(Cart)= 0.00088052 RMS(Int)= 0.00031176 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00031176 ClnCor: largest displacement from symmetrization is 1.58D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R2 7.09295 -0.02834 0.00000 -0.19683 -0.19642 6.89653 R3 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 R4 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R5 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R6 2.03509 -0.00387 0.00000 -0.00252 -0.00252 2.03257 R7 7.09295 -0.02834 0.00000 -0.19686 -0.19642 6.89653 R8 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 R9 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R10 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R11 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R12 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 R13 2.64624 -0.00513 0.00000 -0.00577 -0.00631 2.63994 R14 2.03509 -0.00387 0.00000 -0.00252 -0.00252 2.03257 R15 2.04035 -0.00973 0.00000 -0.00639 -0.00639 2.03396 R16 2.03990 -0.00121 0.00000 -0.00080 -0.00080 2.03911 A1 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A2 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A3 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A4 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A5 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A6 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 A7 2.14532 0.02853 0.00000 0.02199 0.02134 2.16667 A8 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A9 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A10 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A11 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A12 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A13 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A14 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A15 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 A16 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A17 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A18 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A19 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A20 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A21 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 A22 2.14532 0.02853 0.00000 0.02199 0.02134 2.16667 A23 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A24 2.05993 -0.01394 0.00000 -0.01151 -0.01121 2.04873 A25 1.00209 -0.01086 0.00000 -0.02048 -0.02136 0.98073 A26 1.72977 -0.00303 0.00000 -0.00726 -0.00728 1.72249 A27 2.26487 0.00559 0.00000 0.00409 0.00446 2.26933 A28 2.27587 -0.01407 0.00000 -0.02905 -0.02918 2.24670 A29 1.92559 0.01651 0.00000 0.03581 0.03609 1.96167 A30 2.04356 -0.00125 0.00000 -0.00200 -0.00214 2.04142 D1 1.10062 -0.00216 0.00000 -0.02443 -0.02462 1.07600 D2 -1.83406 -0.00403 0.00000 -0.01707 -0.01701 -1.85107 D3 -3.00185 -0.00418 0.00000 -0.03834 -0.03876 -3.04061 D4 0.34666 -0.00605 0.00000 -0.03098 -0.03115 0.31551 D5 -0.16841 0.00141 0.00000 -0.01753 -0.01764 -0.18605 D6 -3.10308 -0.00046 0.00000 -0.01017 -0.01003 -3.11312 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.82778 0.01130 0.00000 0.02330 0.02314 0.85092 D9 -1.56631 0.01134 0.00000 0.03227 0.03194 -1.53437 D10 1.56631 -0.01134 0.00000 -0.03227 -0.03194 1.53437 D11 -0.74750 -0.00004 0.00000 -0.00896 -0.00880 -0.75630 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.82778 -0.01130 0.00000 -0.02330 -0.02314 -0.85092 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.74750 0.00004 0.00000 0.00896 0.00880 0.75630 D16 -1.10062 0.00216 0.00000 0.02442 0.02462 -1.07600 D17 3.00185 0.00418 0.00000 0.03833 0.03876 3.04061 D18 0.16841 -0.00141 0.00000 0.01753 0.01764 0.18605 D19 1.83406 0.00403 0.00000 0.01707 0.01701 1.85107 D20 -0.34666 0.00605 0.00000 0.03097 0.03115 -0.31551 D21 3.10308 0.00046 0.00000 0.01017 0.01003 3.11312 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.82778 -0.01130 0.00000 -0.02331 -0.02314 -0.85092 D24 1.56631 -0.01134 0.00000 -0.03227 -0.03194 1.53437 D25 -1.56631 0.01134 0.00000 0.03227 0.03194 -1.53437 D26 0.74750 0.00004 0.00000 0.00897 0.00880 0.75630 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.82778 0.01130 0.00000 0.02331 0.02314 0.85092 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.74750 -0.00004 0.00000 -0.00897 -0.00880 -0.75630 D31 1.10062 -0.00216 0.00000 -0.02442 -0.02462 1.07600 D32 -1.83406 -0.00403 0.00000 -0.01707 -0.01701 -1.85107 D33 -0.16841 0.00141 0.00000 -0.01753 -0.01764 -0.18605 D34 -3.10308 -0.00046 0.00000 -0.01017 -0.01003 -3.11312 D35 -3.00185 -0.00418 0.00000 -0.03833 -0.03876 -3.04061 D36 0.34666 -0.00605 0.00000 -0.03097 -0.03115 0.31551 D37 -1.10062 0.00216 0.00000 0.02443 0.02462 -1.07600 D38 0.16841 -0.00141 0.00000 0.01753 0.01764 0.18605 D39 3.00185 0.00418 0.00000 0.03834 0.03876 3.04061 D40 1.83406 0.00403 0.00000 0.01707 0.01701 1.85107 D41 3.10308 0.00046 0.00000 0.01017 0.01003 3.11312 D42 -0.34666 0.00605 0.00000 0.03098 0.03115 -0.31551 Item Value Threshold Converged? Maximum Force 0.028535 0.000450 NO RMS Force 0.009762 0.000300 NO Maximum Displacement 0.199490 0.001800 NO RMS Displacement 0.065563 0.001200 NO Predicted change in Energy=-2.119374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279981 -1.001703 -0.829416 2 6 0 -0.006600 -0.808392 -1.338272 3 6 0 -0.531665 0.437517 -1.689853 4 6 0 0.531665 -0.437517 1.689853 5 6 0 0.006600 0.808392 1.338272 6 6 0 -1.279981 1.001703 0.829416 7 1 0 1.524730 -2.046544 -0.716504 8 1 0 -0.692452 -1.634619 -1.276211 9 1 0 0.692452 1.634619 1.276211 10 1 0 -2.095137 0.300916 0.775631 11 1 0 -1.524730 2.046544 0.716504 12 1 0 2.095137 -0.300916 -0.775631 13 1 0 -1.502441 0.358323 -2.154251 14 1 0 -0.022406 1.381317 -1.781352 15 1 0 0.022406 -1.381317 1.781352 16 1 0 1.502441 -0.358323 2.154251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396994 0.000000 3 C 2.468555 1.396994 0.000000 4 C 2.687935 3.097873 3.649488 0.000000 5 C 3.097873 3.126988 3.097873 1.396994 0.000000 6 C 3.649488 3.097873 2.687935 2.468555 1.396994 7 H 1.079048 2.065088 3.368491 3.060342 3.831120 8 H 2.119127 1.075591 2.119127 3.424770 3.645888 9 H 3.424770 3.645888 3.424770 2.119127 1.075591 10 H 3.957830 3.171930 2.922621 2.877703 2.234143 11 H 4.421321 3.831120 3.060342 3.368491 2.065088 12 H 1.076324 2.234143 2.877703 2.922621 3.171930 13 H 3.368491 2.065088 1.079048 4.421321 3.831120 14 H 2.877703 2.234143 1.076324 3.957830 3.171930 15 H 2.922621 3.171930 3.957830 1.076324 2.234143 16 H 3.060342 3.831120 4.421321 1.079048 2.065088 6 7 8 9 10 6 C 0.000000 7 H 4.421321 0.000000 8 H 3.424770 2.323543 0.000000 9 H 2.119127 4.267852 4.372726 0.000000 10 H 1.076324 4.565137 3.150219 3.130494 0.000000 11 H 1.079048 5.301517 4.267852 2.323543 1.837410 12 H 3.957830 1.837410 3.130494 3.150219 4.508549 13 H 3.060342 4.124835 2.323543 4.267852 2.989781 14 H 2.922621 3.908677 3.130494 3.150219 3.464339 15 H 2.877703 2.989781 3.150219 3.130494 2.885372 16 H 3.368491 3.330438 4.267852 2.323543 3.908677 11 12 13 14 15 11 H 0.000000 12 H 4.565137 0.000000 13 H 3.330438 3.908677 0.000000 14 H 2.989781 2.885372 1.837410 0.000000 15 H 3.908677 3.464339 4.565137 4.508549 0.000000 16 H 4.124835 2.989781 5.301517 4.565137 1.837410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.343968 -1.234278 2 6 0 -0.649647 1.422137 0.000000 3 6 0 0.000000 1.343968 1.234278 4 6 0 0.000000 -1.343968 -1.234278 5 6 0 0.649647 -1.422137 0.000000 6 6 0 0.000000 -1.343968 1.234278 7 1 0 -0.667491 1.525585 -2.062418 8 1 0 -1.722571 1.346451 0.000000 9 1 0 1.722571 -1.346451 0.000000 10 1 0 -1.055544 -1.373404 1.442686 11 1 0 0.667491 -1.525585 2.062418 12 1 0 1.055544 1.373404 -1.442686 13 1 0 -0.667491 1.525585 2.062418 14 1 0 1.055544 1.373404 1.442686 15 1 0 -1.055544 -1.373404 -1.442686 16 1 0 0.667491 -1.525585 -2.062418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3382522 2.8347863 1.9504407 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5391645405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.65D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001137 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.561931083 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029285257 -0.019738371 0.015043664 2 6 0.030383121 0.044014869 0.009650492 3 6 -0.022327048 -0.025266160 0.018348447 4 6 0.022327048 0.025266160 -0.018348447 5 6 -0.030383121 -0.044014869 -0.009650492 6 6 0.029285257 0.019738371 -0.015043664 7 1 0.009376379 0.005066881 0.008106227 8 1 0.003432543 -0.001028135 -0.008946931 9 1 -0.003432543 0.001028135 0.008946931 10 1 0.009806528 -0.001916029 0.006861745 11 1 -0.009376379 -0.005066881 -0.008106227 12 1 -0.009806528 0.001916029 -0.006861745 13 1 -0.000534966 0.012940721 0.003398860 14 1 0.005907078 -0.010567282 0.000601390 15 1 -0.005907078 0.010567282 -0.000601390 16 1 0.000534966 -0.012940721 -0.003398860 ------------------------------------------------------------------- Cartesian Forces: Max 0.044014869 RMS 0.016640802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027521584 RMS 0.007975500 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 --- -0.00350 0.00490 0.01037 0.01826 0.02090 Eigenvalues --- 0.02115 0.02467 0.02467 0.02474 0.02669 Eigenvalues --- 0.03032 0.03162 0.03433 0.03685 0.06692 Eigenvalues --- 0.06710 0.10178 0.10287 0.10294 0.11197 Eigenvalues --- 0.11603 0.12021 0.13048 0.13383 0.15629 Eigenvalues --- 0.15659 0.17332 0.21593 0.36029 0.36030 Eigenvalues --- 0.36030 0.36040 0.36058 0.36058 0.36058 Eigenvalues --- 0.36082 0.36369 0.36379 0.41178 0.43249 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D37 D16 D31 1 0.63786 0.63786 -0.11630 -0.11630 0.11630 D1 D38 D33 D18 D5 1 0.11630 -0.10901 0.10901 -0.10901 0.10901 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03935 -0.03935 0.00000 0.01826 2 R2 -0.65430 0.65430 0.00000 0.00490 3 R3 0.00172 -0.00172 0.00000 0.01037 4 R4 0.00143 -0.00143 -0.01848 -0.00350 5 R5 -0.03935 0.03935 -0.00266 0.02090 6 R6 0.00000 0.00000 0.00000 0.02115 7 R7 0.65430 -0.65430 0.00000 0.02467 8 R8 -0.00172 0.00172 0.00000 0.02467 9 R9 -0.00143 0.00143 0.00000 0.02474 10 R10 -0.03935 0.03935 0.00153 0.02669 11 R11 -0.00143 0.00143 0.00000 0.03032 12 R12 -0.00172 0.00172 -0.00684 0.03162 13 R13 0.03935 -0.03935 0.00000 0.03433 14 R14 0.00000 0.00000 0.00000 0.03685 15 R15 0.00143 -0.00143 0.00000 0.06692 16 R16 0.00172 -0.00172 0.01565 0.06710 17 A1 0.08186 -0.08186 0.00000 0.10178 18 A2 0.00137 -0.00137 0.00000 0.10287 19 A3 -0.00473 0.00473 0.00427 0.10294 20 A4 -0.01987 0.01987 0.00000 0.11197 21 A5 -0.00176 0.00176 0.00000 0.11603 22 A6 -0.01217 0.01217 0.00000 0.12021 23 A7 0.00000 0.00000 -0.01319 0.13048 24 A8 0.00190 -0.00190 0.00000 0.13383 25 A9 -0.00190 0.00190 0.00000 0.15629 26 A10 -0.08186 0.08186 0.00000 0.15659 27 A11 -0.00137 0.00137 0.00000 0.17332 28 A12 0.00473 -0.00473 0.02212 0.21593 29 A13 0.01987 -0.01987 0.00000 0.36029 30 A14 0.00176 -0.00176 0.00000 0.36030 31 A15 0.01217 -0.01217 0.00000 0.36030 32 A16 -0.08186 0.08186 -0.00493 0.36040 33 A17 0.00176 -0.00176 0.00000 0.36058 34 A18 0.01987 -0.01987 0.00000 0.36058 35 A19 0.00473 -0.00473 0.00000 0.36058 36 A20 -0.00137 0.00137 -0.00511 0.36082 37 A21 0.01217 -0.01217 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00230 0.36379 39 A23 -0.00190 0.00190 -0.00444 0.41178 40 A24 0.00190 -0.00190 0.00000 0.43249 41 A25 0.08186 -0.08186 0.00000 0.45565 42 A26 -0.00176 0.00176 0.00000 0.45565 43 A27 -0.01987 0.01987 0.000001000.00000 44 A28 -0.00473 0.00473 0.000001000.00000 45 A29 0.00137 -0.00137 0.000001000.00000 46 A30 -0.01217 0.01217 0.000001000.00000 47 D1 0.07424 -0.07424 0.000001000.00000 48 D2 0.07445 -0.07445 0.000001000.00000 49 D3 0.05318 -0.05318 0.000001000.00000 50 D4 0.05339 -0.05339 0.000001000.00000 51 D5 -0.01385 0.01385 0.000001000.00000 52 D6 -0.01364 0.01364 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03606 -0.03606 0.000001000.00000 55 D9 0.08149 -0.08149 0.000001000.00000 56 D10 -0.08149 0.08149 0.000001000.00000 57 D11 -0.04543 0.04543 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03606 0.03606 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04543 -0.04543 0.000001000.00000 62 D16 0.07424 -0.07424 0.000001000.00000 63 D17 0.05318 -0.05318 0.000001000.00000 64 D18 -0.01385 0.01385 0.000001000.00000 65 D19 0.07445 -0.07445 0.000001000.00000 66 D20 0.05339 -0.05339 0.000001000.00000 67 D21 -0.01364 0.01364 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03606 -0.03606 0.000001000.00000 70 D24 0.08149 -0.08149 0.000001000.00000 71 D25 -0.08149 0.08149 0.000001000.00000 72 D26 -0.04543 0.04543 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03606 0.03606 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04543 -0.04543 0.000001000.00000 77 D31 -0.07424 0.07424 0.000001000.00000 78 D32 -0.07445 0.07445 0.000001000.00000 79 D33 0.01385 -0.01385 0.000001000.00000 80 D34 0.01364 -0.01364 0.000001000.00000 81 D35 -0.05318 0.05318 0.000001000.00000 82 D36 -0.05339 0.05339 0.000001000.00000 83 D37 -0.07424 0.07424 0.000001000.00000 84 D38 0.01385 -0.01385 0.000001000.00000 85 D39 -0.05318 0.05318 0.000001000.00000 86 D40 -0.07445 0.07445 0.000001000.00000 87 D41 0.01364 -0.01364 0.000001000.00000 88 D42 -0.05339 0.05339 0.000001000.00000 RFO step: Lambda0=1.826237645D-02 Lambda=-2.39460826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.05696082 RMS(Int)= 0.00126553 Iteration 2 RMS(Cart)= 0.00211219 RMS(Int)= 0.00030576 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00030576 ClnCor: largest displacement from symmetrization is 1.00D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63994 -0.00466 0.00000 -0.00585 -0.00642 2.63352 R2 6.89653 -0.02752 0.00000 -0.20589 -0.20544 6.69110 R3 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 R4 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R5 2.63994 -0.00466 0.00000 -0.00584 -0.00642 2.63352 R6 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03412 R7 6.89653 -0.02752 0.00000 -0.20591 -0.20544 6.69110 R8 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 R9 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R10 2.63994 -0.00466 0.00000 -0.00584 -0.00642 2.63352 R11 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R12 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 R13 2.63994 -0.00466 0.00000 -0.00585 -0.00642 2.63352 R14 2.03257 -0.00192 0.00000 0.00155 0.00155 2.03412 R15 2.03396 -0.00652 0.00000 -0.00099 -0.00099 2.03296 R16 2.03911 -0.00193 0.00000 -0.00336 -0.00336 2.03574 A1 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A2 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A3 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A4 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A5 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A6 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 A7 2.16667 0.02098 0.00000 0.00654 0.00582 2.17248 A8 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A9 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A10 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A11 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A12 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A13 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A14 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A15 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 A16 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A17 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A18 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A19 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A20 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A21 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 A22 2.16667 0.02098 0.00000 0.00654 0.00582 2.17248 A23 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A24 2.04873 -0.01026 0.00000 -0.00440 -0.00410 2.04463 A25 0.98073 -0.00860 0.00000 -0.01487 -0.01564 0.96509 A26 1.72249 -0.00287 0.00000 -0.00394 -0.00389 1.71860 A27 2.26933 0.00533 0.00000 0.01434 0.01453 2.28386 A28 2.24670 -0.01148 0.00000 -0.02054 -0.02064 2.22605 A29 1.96167 0.01304 0.00000 0.01759 0.01796 1.97963 A30 2.04142 -0.00085 0.00000 0.00145 0.00126 2.04268 D1 1.07600 -0.00274 0.00000 -0.03235 -0.03266 1.04334 D2 -1.85107 -0.00376 0.00000 -0.01918 -0.01923 -1.87030 D3 -3.04061 -0.00361 0.00000 -0.02505 -0.02542 -3.06603 D4 0.31551 -0.00463 0.00000 -0.01187 -0.01199 0.30352 D5 -0.18605 -0.00008 0.00000 -0.03004 -0.03010 -0.21615 D6 -3.11312 -0.00109 0.00000 -0.01687 -0.01667 -3.12979 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.85092 0.00903 0.00000 0.01726 0.01717 0.86810 D9 -1.53437 0.00854 0.00000 0.00427 0.00395 -1.53042 D10 1.53437 -0.00854 0.00000 -0.00427 -0.00395 1.53042 D11 -0.75630 0.00050 0.00000 0.01299 0.01322 -0.74308 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.85092 -0.00903 0.00000 -0.01726 -0.01717 -0.86810 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.75630 -0.00050 0.00000 -0.01299 -0.01322 0.74308 D16 -1.07600 0.00274 0.00000 0.03235 0.03266 -1.04334 D17 3.04061 0.00361 0.00000 0.02504 0.02542 3.06603 D18 0.18605 0.00008 0.00000 0.03004 0.03010 0.21615 D19 1.85107 0.00376 0.00000 0.01918 0.01923 1.87030 D20 -0.31551 0.00463 0.00000 0.01187 0.01199 -0.30352 D21 3.11312 0.00109 0.00000 0.01687 0.01667 3.12979 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.85092 -0.00903 0.00000 -0.01726 -0.01717 -0.86810 D24 1.53437 -0.00854 0.00000 -0.00427 -0.00395 1.53042 D25 -1.53437 0.00854 0.00000 0.00427 0.00395 -1.53042 D26 0.75630 -0.00050 0.00000 -0.01299 -0.01322 0.74308 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.85092 0.00903 0.00000 0.01726 0.01717 0.86810 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.75630 0.00050 0.00000 0.01299 0.01322 -0.74308 D31 1.07600 -0.00274 0.00000 -0.03235 -0.03266 1.04334 D32 -1.85107 -0.00376 0.00000 -0.01918 -0.01923 -1.87030 D33 -0.18605 -0.00008 0.00000 -0.03004 -0.03010 -0.21615 D34 -3.11312 -0.00109 0.00000 -0.01687 -0.01667 -3.12979 D35 -3.04061 -0.00361 0.00000 -0.02504 -0.02542 -3.06603 D36 0.31551 -0.00463 0.00000 -0.01187 -0.01199 0.30352 D37 -1.07600 0.00274 0.00000 0.03235 0.03266 -1.04334 D38 0.18605 0.00008 0.00000 0.03004 0.03010 0.21615 D39 3.04061 0.00361 0.00000 0.02505 0.02542 3.06603 D40 1.85107 0.00376 0.00000 0.01918 0.01923 1.87030 D41 3.11312 0.00109 0.00000 0.01687 0.01667 3.12979 D42 -0.31551 0.00463 0.00000 0.01187 0.01199 -0.30352 Item Value Threshold Converged? Maximum Force 0.027522 0.000450 NO RMS Force 0.007976 0.000300 NO Maximum Displacement 0.157762 0.001800 NO RMS Displacement 0.058873 0.001200 NO Predicted change in Energy=-1.655759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260015 -0.983854 -0.760700 2 6 0 -0.017373 -0.788609 -1.282500 3 6 0 -0.550006 0.454075 -1.620365 4 6 0 0.550006 -0.454075 1.620365 5 6 0 0.017373 0.788609 1.282500 6 6 0 -1.260015 0.983854 0.760700 7 1 0 1.516342 -2.022365 -0.633020 8 1 0 -0.700971 -1.618513 -1.231336 9 1 0 0.700971 1.618513 1.231336 10 1 0 -2.065540 0.272212 0.715568 11 1 0 -1.516342 2.022365 0.633020 12 1 0 2.065540 -0.272212 -0.715568 13 1 0 -1.523814 0.392817 -2.076934 14 1 0 -0.026287 1.389591 -1.709075 15 1 0 0.026287 -1.389591 1.709075 16 1 0 1.523814 -0.392817 2.076934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393598 0.000000 3 C 2.466341 1.393598 0.000000 4 C 2.540521 2.976651 3.540775 0.000000 5 C 2.976651 3.011320 2.976651 1.393598 0.000000 6 C 3.540775 2.976651 2.540521 2.466341 1.393598 7 H 1.077269 2.072741 3.373040 2.910512 3.717217 8 H 2.114180 1.076413 2.114180 3.324613 3.553818 9 H 3.324613 3.553818 3.324613 2.114180 1.076413 10 H 3.849206 3.051656 2.790430 2.861334 2.219595 11 H 4.322958 3.717217 2.910512 3.373040 2.072741 12 H 1.075798 2.219595 2.861334 2.790430 3.051656 13 H 3.373040 2.072741 1.077269 4.322958 3.717217 14 H 2.861334 2.219595 1.075798 3.849206 3.051656 15 H 2.790430 3.051656 3.849206 1.075798 2.219595 16 H 2.910512 3.717217 4.322958 1.077269 2.072741 6 7 8 9 10 6 C 0.000000 7 H 4.322958 0.000000 8 H 3.324613 2.331856 0.000000 9 H 2.114180 4.170928 4.302154 0.000000 10 H 1.075798 4.462471 3.037651 3.119635 0.000000 11 H 1.077269 5.211513 4.170928 2.331856 1.836155 12 H 3.849206 1.836155 3.119635 3.037651 4.405720 13 H 2.910512 4.142527 2.331856 4.170928 2.847117 14 H 2.790430 3.896029 3.119635 3.037651 3.359462 15 H 2.861334 2.847117 3.037651 3.119635 2.850331 16 H 3.373040 3.162172 4.170928 2.331856 3.896029 11 12 13 14 15 11 H 0.000000 12 H 4.462471 0.000000 13 H 3.162172 3.896029 0.000000 14 H 2.847117 2.850331 1.836155 0.000000 15 H 3.896029 3.359462 4.462471 4.405720 0.000000 16 H 4.142527 2.847117 5.211513 4.462471 1.836155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.270261 -1.233171 2 6 0 -0.642700 1.361598 0.000000 3 6 0 0.000000 1.270261 1.233171 4 6 0 0.000000 -1.270261 -1.233171 5 6 0 0.642700 -1.361598 0.000000 6 6 0 0.000000 -1.270261 1.233171 7 1 0 -0.655520 1.438793 -2.071264 8 1 0 -1.717091 1.295659 0.000000 9 1 0 1.717091 -1.295659 0.000000 10 1 0 -1.057967 -1.304684 1.425165 11 1 0 0.655520 -1.438793 2.071264 12 1 0 1.057967 1.304684 -1.425165 13 1 0 -0.655520 1.438793 2.071264 14 1 0 1.057967 1.304684 1.425165 15 1 0 -1.057967 -1.304684 -1.425165 16 1 0 0.655520 -1.438793 -2.071264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566322 3.1073890 2.0747176 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2507871983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001830 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.578025602 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027557055 -0.014437017 0.016938536 2 6 0.025752135 0.034862804 0.004092694 3 6 -0.018893259 -0.021319770 0.021053382 4 6 0.018893259 0.021319770 -0.021053382 5 6 -0.025752135 -0.034862804 -0.004092694 6 6 0.027557055 0.014437017 -0.016938536 7 1 0.008516099 0.003981768 0.006596605 8 1 0.003308358 -0.000750324 -0.008220775 9 1 -0.003308358 0.000750324 0.008220775 10 1 0.008058241 -0.000976177 0.007038599 11 1 -0.008516099 -0.003981768 -0.006596605 12 1 -0.008058241 0.000976177 -0.007038599 13 1 -0.000624812 0.011243554 0.002255153 14 1 0.005058340 -0.009443987 -0.000808914 15 1 -0.005058340 0.009443987 0.000808914 16 1 0.000624812 -0.011243554 -0.002255153 ------------------------------------------------------------------- Cartesian Forces: Max 0.034862804 RMS 0.014402748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024555900 RMS 0.006825773 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00320 0.00503 0.00996 0.01782 0.02088 Eigenvalues --- 0.02118 0.02406 0.02410 0.02412 0.02835 Eigenvalues --- 0.02985 0.03089 0.03377 0.03609 0.06693 Eigenvalues --- 0.06906 0.10167 0.10284 0.10408 0.11345 Eigenvalues --- 0.11711 0.12164 0.13105 0.13502 0.15598 Eigenvalues --- 0.15622 0.17424 0.21630 0.36029 0.36030 Eigenvalues --- 0.36030 0.36048 0.36058 0.36058 0.36058 Eigenvalues --- 0.36108 0.36369 0.36385 0.40903 0.43179 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D18 D33 1 0.55265 0.55265 -0.19256 -0.19256 0.19256 D5 D37 D16 D31 D1 1 0.19256 -0.15519 -0.15519 0.15519 0.15519 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03887 -0.03887 0.00000 0.01782 2 R2 -0.65535 0.65535 0.00000 0.00503 3 R3 0.00172 -0.00172 0.00000 0.00996 4 R4 0.00143 -0.00143 -0.01643 0.00320 5 R5 -0.03887 0.03887 -0.00173 0.02088 6 R6 0.00000 0.00000 0.00000 0.02118 7 R7 0.65535 -0.65535 0.00000 0.02406 8 R8 -0.00172 0.00172 0.00000 0.02410 9 R9 -0.00143 0.00143 0.00000 0.02412 10 R10 -0.03887 0.03887 -0.00389 0.02835 11 R11 -0.00143 0.00143 0.00000 0.02985 12 R12 -0.00172 0.00172 -0.00499 0.03089 13 R13 0.03887 -0.03887 0.00000 0.03377 14 R14 0.00000 0.00000 0.00000 0.03609 15 R15 0.00143 -0.00143 0.00000 0.06693 16 R16 0.00172 -0.00172 -0.01395 0.06906 17 A1 0.07961 -0.07961 0.00000 0.10167 18 A2 0.00152 -0.00152 0.00000 0.10284 19 A3 -0.00459 0.00459 0.00289 0.10408 20 A4 -0.01950 0.01950 0.00000 0.11345 21 A5 -0.00003 0.00003 0.00000 0.11711 22 A6 -0.01254 0.01254 0.00000 0.12164 23 A7 0.00000 0.00000 -0.01125 0.13105 24 A8 0.00230 -0.00230 0.00000 0.13502 25 A9 -0.00230 0.00230 0.00000 0.15598 26 A10 -0.07961 0.07961 0.00000 0.15622 27 A11 -0.00152 0.00152 0.00000 0.17424 28 A12 0.00459 -0.00459 0.01817 0.21630 29 A13 0.01950 -0.01950 0.00000 0.36029 30 A14 0.00003 -0.00003 0.00000 0.36030 31 A15 0.01254 -0.01254 0.00000 0.36030 32 A16 -0.07961 0.07961 -0.00522 0.36048 33 A17 0.00003 -0.00003 0.00000 0.36058 34 A18 0.01950 -0.01950 0.00000 0.36058 35 A19 0.00459 -0.00459 0.00000 0.36058 36 A20 -0.00152 0.00152 0.00287 0.36108 37 A21 0.01254 -0.01254 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00210 0.36385 39 A23 -0.00230 0.00230 -0.00357 0.40903 40 A24 0.00230 -0.00230 0.00000 0.43179 41 A25 0.07961 -0.07961 0.00000 0.45565 42 A26 -0.00003 0.00003 0.00000 0.45565 43 A27 -0.01950 0.01950 0.000001000.00000 44 A28 -0.00459 0.00459 0.000001000.00000 45 A29 0.00152 -0.00152 0.000001000.00000 46 A30 -0.01254 0.01254 0.000001000.00000 47 D1 0.07349 -0.07349 0.000001000.00000 48 D2 0.07377 -0.07377 0.000001000.00000 49 D3 0.05285 -0.05285 0.000001000.00000 50 D4 0.05312 -0.05312 0.000001000.00000 51 D5 -0.01294 0.01294 0.000001000.00000 52 D6 -0.01266 0.01266 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03700 -0.03700 0.000001000.00000 55 D9 0.08175 -0.08175 0.000001000.00000 56 D10 -0.08175 0.08175 0.000001000.00000 57 D11 -0.04476 0.04476 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03700 0.03700 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04476 -0.04476 0.000001000.00000 62 D16 0.07349 -0.07349 0.000001000.00000 63 D17 0.05285 -0.05285 0.000001000.00000 64 D18 -0.01294 0.01294 0.000001000.00000 65 D19 0.07377 -0.07377 0.000001000.00000 66 D20 0.05312 -0.05312 0.000001000.00000 67 D21 -0.01266 0.01266 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03700 -0.03700 0.000001000.00000 70 D24 0.08175 -0.08175 0.000001000.00000 71 D25 -0.08175 0.08175 0.000001000.00000 72 D26 -0.04476 0.04476 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03700 0.03700 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04476 -0.04476 0.000001000.00000 77 D31 -0.07349 0.07349 0.000001000.00000 78 D32 -0.07377 0.07377 0.000001000.00000 79 D33 0.01294 -0.01294 0.000001000.00000 80 D34 0.01266 -0.01266 0.000001000.00000 81 D35 -0.05285 0.05285 0.000001000.00000 82 D36 -0.05312 0.05312 0.000001000.00000 83 D37 -0.07349 0.07349 0.000001000.00000 84 D38 0.01294 -0.01294 0.000001000.00000 85 D39 -0.05285 0.05285 0.000001000.00000 86 D40 -0.07377 0.07377 0.000001000.00000 87 D41 0.01266 -0.01266 0.000001000.00000 88 D42 -0.05312 0.05312 0.000001000.00000 RFO step: Lambda0=1.782134734D-02 Lambda=-1.82081017D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.05446073 RMS(Int)= 0.00108543 Iteration 2 RMS(Cart)= 0.00157871 RMS(Int)= 0.00033381 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00033381 ClnCor: largest displacement from symmetrization is 8.06D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 -0.00355 0.00000 -0.00418 -0.00482 2.62870 R2 6.69110 -0.02456 0.00000 -0.20382 -0.20330 6.48779 R3 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R4 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R5 2.63352 -0.00355 0.00000 -0.00418 -0.00482 2.62870 R6 2.03412 -0.00191 0.00000 0.00049 0.00049 2.03461 R7 6.69110 -0.02456 0.00000 -0.20384 -0.20330 6.48779 R8 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R9 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R10 2.63352 -0.00355 0.00000 -0.00418 -0.00482 2.62870 R11 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R12 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 R13 2.63352 -0.00355 0.00000 -0.00418 -0.00482 2.62870 R14 2.03412 -0.00191 0.00000 0.00049 0.00049 2.03461 R15 2.03296 -0.00568 0.00000 -0.00197 -0.00197 2.03100 R16 2.03574 -0.00103 0.00000 -0.00153 -0.00153 2.03421 A1 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A2 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A3 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A4 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A5 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A6 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 A7 2.17248 0.01629 0.00000 0.00361 0.00271 2.17520 A8 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A9 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A10 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A11 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A12 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A13 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A14 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A15 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 A16 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A17 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A18 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A19 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A20 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A21 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 A22 2.17248 0.01629 0.00000 0.00361 0.00271 2.17520 A23 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A24 2.04463 -0.00802 0.00000 -0.00417 -0.00388 2.04075 A25 0.96509 -0.00710 0.00000 -0.00813 -0.00892 0.95617 A26 1.71860 -0.00280 0.00000 -0.00478 -0.00472 1.71389 A27 2.28386 0.00551 0.00000 0.02365 0.02377 2.30763 A28 2.22605 -0.00987 0.00000 -0.02362 -0.02377 2.20229 A29 1.97963 0.01129 0.00000 0.01949 0.01978 1.99941 A30 2.04268 -0.00103 0.00000 -0.00211 -0.00244 2.04024 D1 1.04334 -0.00365 0.00000 -0.04874 -0.04914 0.99419 D2 -1.87030 -0.00368 0.00000 -0.02342 -0.02355 -1.89386 D3 -3.06603 -0.00341 0.00000 -0.03093 -0.03130 -3.09733 D4 0.30352 -0.00344 0.00000 -0.00561 -0.00571 0.29780 D5 -0.21615 -0.00150 0.00000 -0.05577 -0.05577 -0.27192 D6 -3.12979 -0.00153 0.00000 -0.03045 -0.03018 3.12322 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.86810 0.00765 0.00000 0.02326 0.02326 0.89135 D9 -1.53042 0.00709 0.00000 0.00640 0.00613 -1.52429 D10 1.53042 -0.00709 0.00000 -0.00640 -0.00613 1.52429 D11 -0.74308 0.00056 0.00000 0.01686 0.01713 -0.72595 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.86810 -0.00765 0.00000 -0.02326 -0.02326 -0.89135 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.74308 -0.00056 0.00000 -0.01686 -0.01713 0.72595 D16 -1.04334 0.00365 0.00000 0.04874 0.04914 -0.99419 D17 3.06603 0.00341 0.00000 0.03093 0.03130 3.09733 D18 0.21615 0.00150 0.00000 0.05577 0.05577 0.27192 D19 1.87030 0.00368 0.00000 0.02342 0.02355 1.89386 D20 -0.30352 0.00344 0.00000 0.00561 0.00571 -0.29780 D21 3.12979 0.00153 0.00000 0.03045 0.03018 -3.12322 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.86810 -0.00765 0.00000 -0.02326 -0.02326 -0.89135 D24 1.53042 -0.00709 0.00000 -0.00640 -0.00613 1.52429 D25 -1.53042 0.00709 0.00000 0.00640 0.00613 -1.52429 D26 0.74308 -0.00056 0.00000 -0.01686 -0.01713 0.72595 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.86810 0.00765 0.00000 0.02326 0.02326 0.89135 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.74308 0.00056 0.00000 0.01686 0.01713 -0.72595 D31 1.04334 -0.00365 0.00000 -0.04874 -0.04914 0.99419 D32 -1.87030 -0.00368 0.00000 -0.02342 -0.02355 -1.89386 D33 -0.21615 -0.00150 0.00000 -0.05577 -0.05577 -0.27192 D34 -3.12979 -0.00153 0.00000 -0.03045 -0.03018 3.12322 D35 -3.06603 -0.00341 0.00000 -0.03093 -0.03130 -3.09733 D36 0.30352 -0.00344 0.00000 -0.00561 -0.00571 0.29780 D37 -1.04334 0.00365 0.00000 0.04874 0.04914 -0.99419 D38 0.21615 0.00150 0.00000 0.05577 0.05577 0.27192 D39 3.06603 0.00341 0.00000 0.03093 0.03130 3.09733 D40 1.87030 0.00368 0.00000 0.02342 0.02355 1.89386 D41 3.12979 0.00153 0.00000 0.03045 0.03018 -3.12322 D42 -0.30352 0.00344 0.00000 0.00561 0.00571 -0.29780 Item Value Threshold Converged? Maximum Force 0.024556 0.000450 NO RMS Force 0.006826 0.000300 NO Maximum Displacement 0.152586 0.001800 NO RMS Displacement 0.055783 0.001200 NO Predicted change in Energy=-1.538942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237216 -0.968633 -0.691194 2 6 0 -0.027766 -0.773959 -1.236112 3 6 0 -0.570780 0.467688 -1.549897 4 6 0 0.570780 -0.467688 1.549897 5 6 0 0.027766 0.773959 1.236112 6 6 0 -1.237216 0.968633 0.691194 7 1 0 1.510546 -2.000502 -0.552275 8 1 0 -0.706979 -1.608668 -1.202219 9 1 0 0.706979 1.608668 1.202219 10 1 0 -2.032630 0.246519 0.660023 11 1 0 -1.510546 2.000502 0.552275 12 1 0 2.032630 -0.246519 -0.660023 13 1 0 -1.545967 0.427674 -2.003957 14 1 0 -0.030176 1.392230 -1.639748 15 1 0 0.030176 -1.392230 1.639748 16 1 0 1.545967 -0.427674 2.003957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391047 0.000000 3 C 2.463582 1.391047 0.000000 4 C 2.391144 2.865991 3.433192 0.000000 5 C 2.865991 2.917366 2.865991 1.391047 0.000000 6 C 3.433192 2.865991 2.391144 2.463582 1.391047 7 H 1.076458 2.082893 3.379220 2.766189 3.618646 8 H 2.109665 1.076670 2.109665 3.241704 3.487438 9 H 3.241704 3.487438 3.241704 2.109665 1.076670 10 H 3.740892 2.942140 2.658885 2.842483 2.203475 11 H 4.232277 3.618646 2.766189 3.379220 2.082893 12 H 1.074757 2.203475 2.842483 2.658885 2.942140 13 H 3.379220 2.082893 1.076458 4.232277 3.618646 14 H 2.842483 2.203475 1.074757 3.740892 2.942140 15 H 2.658885 2.942140 3.740892 1.074757 2.203475 16 H 2.766189 3.618646 4.232277 1.076458 2.082893 6 7 8 9 10 6 C 0.000000 7 H 4.232277 0.000000 8 H 3.241704 2.343795 0.000000 9 H 2.109665 4.092686 4.258151 0.000000 10 H 1.074757 4.367249 2.943980 3.107231 0.000000 11 H 1.076458 5.133718 4.092686 2.343795 1.833204 12 H 3.740892 1.833204 3.107231 2.943980 4.302551 13 H 2.766189 4.164816 2.343795 4.092686 2.714121 14 H 2.658885 3.881630 3.107231 2.943980 3.257518 15 H 2.842483 2.714121 2.943980 3.107231 2.810788 16 H 3.379220 3.001560 4.092686 2.343795 3.881630 11 12 13 14 15 11 H 0.000000 12 H 4.367249 0.000000 13 H 3.001560 3.881630 0.000000 14 H 2.714121 2.810788 1.833204 0.000000 15 H 3.881630 3.257518 4.367249 4.302551 0.000000 16 H 4.164816 2.714121 5.133718 4.367249 1.833204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.195572 -1.231791 2 6 0 -0.635552 1.312947 0.000000 3 6 0 0.000000 1.195572 1.231791 4 6 0 0.000000 -1.195572 -1.231791 5 6 0 0.635552 -1.312947 0.000000 6 6 0 0.000000 -1.195572 1.231791 7 1 0 -0.639468 1.357727 -2.082408 8 1 0 -1.711230 1.266749 0.000000 9 1 0 1.711230 -1.266749 0.000000 10 1 0 -1.059844 -1.236765 1.405394 11 1 0 0.639468 -1.357727 2.082408 12 1 0 1.059844 1.236765 -1.405394 13 1 0 -0.639468 1.357727 2.082408 14 1 0 1.059844 1.236765 1.405394 15 1 0 -1.059844 -1.236765 -1.405394 16 1 0 0.639468 -1.357727 -2.082408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798536 3.4012058 2.1996888 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0142802806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000896 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.592805518 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024889094 -0.009818978 0.016554238 2 6 0.020685946 0.025259471 -0.001303602 3 6 -0.014950712 -0.017714296 0.021274446 4 6 0.014950712 0.017714296 -0.021274446 5 6 -0.020685946 -0.025259471 0.001303602 6 6 0.024889094 0.009818978 -0.016554238 7 1 0.007194886 0.003331321 0.004886561 8 1 0.002873693 -0.000738691 -0.007286132 9 1 -0.002873693 0.000738691 0.007286132 10 1 0.005875547 -0.000357489 0.007063864 11 1 -0.007194886 -0.003331321 -0.004886561 12 1 -0.005875547 0.000357489 -0.007063864 13 1 -0.000204580 0.009209656 0.001372205 14 1 0.004373352 -0.007784512 -0.002196177 15 1 -0.004373352 0.007784512 0.002196177 16 1 0.000204580 -0.009209656 -0.001372205 ------------------------------------------------------------------- Cartesian Forces: Max 0.025259471 RMS 0.011992994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019075337 RMS 0.005256873 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 --- 0.00516 0.00653 0.00951 0.01733 0.02108 Eigenvalues --- 0.02126 0.02341 0.02346 0.02352 0.02934 Eigenvalues --- 0.02947 0.03235 0.03349 0.03554 0.06663 Eigenvalues --- 0.07009 0.10052 0.10224 0.10466 0.11429 Eigenvalues --- 0.11958 0.12251 0.13133 0.13627 0.15524 Eigenvalues --- 0.15541 0.17551 0.22363 0.36029 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36058 Eigenvalues --- 0.36109 0.36369 0.36386 0.40681 0.43156 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D9 1 0.24496 0.24496 0.22647 0.22647 0.22647 D25 D11 D30 D15 D26 1 0.22647 0.22455 0.22455 0.22455 0.22455 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03813 -0.03813 0.00000 0.01733 2 R2 -0.65671 0.65671 -0.01274 0.00653 3 R3 0.00172 -0.00172 0.00000 0.00951 4 R4 0.00143 -0.00143 0.00000 0.00516 5 R5 -0.03813 0.03813 -0.00060 0.02108 6 R6 0.00000 0.00000 0.00000 0.02126 7 R7 0.65671 -0.65671 0.00000 0.02341 8 R8 -0.00172 0.00172 0.00000 0.02346 9 R9 -0.00143 0.00143 0.00000 0.02352 10 R10 -0.03813 0.03813 0.00000 0.02934 11 R11 -0.00143 0.00143 -0.00535 0.02947 12 R12 -0.00172 0.00172 -0.00151 0.03235 13 R13 0.03813 -0.03813 0.00000 0.03349 14 R14 0.00000 0.00000 0.00000 0.03554 15 R15 0.00143 -0.00143 0.00000 0.06663 16 R16 0.00172 -0.00172 -0.01112 0.07009 17 A1 0.07730 -0.07730 0.00000 0.10052 18 A2 0.00142 -0.00142 0.00000 0.10224 19 A3 -0.00520 0.00520 0.00228 0.10466 20 A4 -0.01868 0.01868 0.00000 0.11429 21 A5 0.00162 -0.00162 0.00000 0.11958 22 A6 -0.01301 0.01301 0.00000 0.12251 23 A7 0.00000 0.00000 -0.00902 0.13133 24 A8 0.00326 -0.00326 0.00000 0.13627 25 A9 -0.00326 0.00326 0.00000 0.15524 26 A10 -0.07730 0.07730 0.00000 0.15541 27 A11 -0.00142 0.00142 0.00000 0.17551 28 A12 0.00520 -0.00520 0.01299 0.22363 29 A13 0.01868 -0.01868 0.00000 0.36029 30 A14 -0.00162 0.00162 0.00000 0.36030 31 A15 0.01301 -0.01301 0.00000 0.36030 32 A16 -0.07730 0.07730 -0.00396 0.36054 33 A17 -0.00162 0.00162 0.00000 0.36058 34 A18 0.01868 -0.01868 0.00000 0.36058 35 A19 0.00520 -0.00520 0.00000 0.36058 36 A20 -0.00142 0.00142 0.00238 0.36109 37 A21 0.01301 -0.01301 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00167 0.36386 39 A23 -0.00326 0.00326 -0.00336 0.40681 40 A24 0.00326 -0.00326 0.00000 0.43156 41 A25 0.07730 -0.07730 0.00000 0.45565 42 A26 0.00162 -0.00162 0.00000 0.45565 43 A27 -0.01868 0.01868 0.000001000.00000 44 A28 -0.00520 0.00520 0.000001000.00000 45 A29 0.00142 -0.00142 0.000001000.00000 46 A30 -0.01301 0.01301 0.000001000.00000 47 D1 0.07175 -0.07175 0.000001000.00000 48 D2 0.07218 -0.07218 0.000001000.00000 49 D3 0.05250 -0.05250 0.000001000.00000 50 D4 0.05292 -0.05292 0.000001000.00000 51 D5 -0.01226 0.01226 0.000001000.00000 52 D6 -0.01183 0.01183 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03770 -0.03770 0.000001000.00000 55 D9 0.08222 -0.08222 0.000001000.00000 56 D10 -0.08222 0.08222 0.000001000.00000 57 D11 -0.04452 0.04452 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03770 0.03770 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04452 -0.04452 0.000001000.00000 62 D16 0.07175 -0.07175 0.000001000.00000 63 D17 0.05250 -0.05250 0.000001000.00000 64 D18 -0.01226 0.01226 0.000001000.00000 65 D19 0.07218 -0.07218 0.000001000.00000 66 D20 0.05292 -0.05292 0.000001000.00000 67 D21 -0.01183 0.01183 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03770 -0.03770 0.000001000.00000 70 D24 0.08222 -0.08222 0.000001000.00000 71 D25 -0.08222 0.08222 0.000001000.00000 72 D26 -0.04452 0.04452 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03770 0.03770 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04452 -0.04452 0.000001000.00000 77 D31 -0.07175 0.07175 0.000001000.00000 78 D32 -0.07218 0.07218 0.000001000.00000 79 D33 0.01226 -0.01226 0.000001000.00000 80 D34 0.01183 -0.01183 0.000001000.00000 81 D35 -0.05250 0.05250 0.000001000.00000 82 D36 -0.05292 0.05292 0.000001000.00000 83 D37 -0.07175 0.07175 0.000001000.00000 84 D38 0.01226 -0.01226 0.000001000.00000 85 D39 -0.05250 0.05250 0.000001000.00000 86 D40 -0.07218 0.07218 0.000001000.00000 87 D41 0.01183 -0.01183 0.000001000.00000 88 D42 -0.05292 0.05292 0.000001000.00000 RFO step: Lambda0=1.733282611D-02 Lambda=-1.22901385D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04723236 RMS(Int)= 0.00104614 Iteration 2 RMS(Cart)= 0.00097688 RMS(Int)= 0.00032951 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00032951 ClnCor: largest displacement from symmetrization is 2.34D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R2 6.48779 -0.01908 0.00000 -0.19747 -0.19713 6.29066 R3 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 R4 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R5 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R6 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03526 R7 6.48779 -0.01908 0.00000 -0.19747 -0.19713 6.29066 R8 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 R9 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R10 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R11 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R12 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 R13 2.62870 -0.00354 0.00000 -0.00619 -0.00661 2.62209 R14 2.03461 -0.00147 0.00000 0.00064 0.00064 2.03526 R15 2.03100 -0.00431 0.00000 -0.00160 -0.00160 2.02940 R16 2.03421 -0.00074 0.00000 -0.00146 -0.00146 2.03275 A1 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A2 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A3 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A4 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A5 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A6 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A7 2.17520 0.01017 0.00000 -0.00920 -0.00999 2.16521 A8 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A9 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A10 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A11 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A12 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A13 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A14 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A15 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A16 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A17 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A18 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A19 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A20 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A21 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 A22 2.17520 0.01017 0.00000 -0.00920 -0.00999 2.16521 A23 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A24 2.04075 -0.00505 0.00000 0.00059 0.00064 2.04139 A25 0.95617 -0.00428 0.00000 0.00669 0.00622 0.96239 A26 1.71389 -0.00286 0.00000 -0.00441 -0.00420 1.70969 A27 2.30763 0.00510 0.00000 0.03401 0.03386 2.34149 A28 2.20229 -0.00793 0.00000 -0.03157 -0.03203 2.17026 A29 1.99941 0.00868 0.00000 0.02093 0.02055 2.01996 A30 2.04024 -0.00088 0.00000 -0.00576 -0.00650 2.03374 D1 0.99419 -0.00387 0.00000 -0.06819 -0.06868 0.92552 D2 -1.89386 -0.00331 0.00000 -0.03070 -0.03103 -1.92489 D3 -3.09733 -0.00256 0.00000 -0.03746 -0.03765 -3.13497 D4 0.29780 -0.00200 0.00000 0.00003 0.00000 0.29780 D5 -0.27192 -0.00285 0.00000 -0.09849 -0.09827 -0.37019 D6 3.12322 -0.00228 0.00000 -0.06100 -0.06063 3.06259 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.89135 0.00628 0.00000 0.03960 0.03982 0.93117 D9 -1.52429 0.00593 0.00000 0.01476 0.01477 -1.50953 D10 1.52429 -0.00593 0.00000 -0.01476 -0.01477 1.50953 D11 -0.72595 0.00034 0.00000 0.02484 0.02506 -0.70089 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.89135 -0.00628 0.00000 -0.03960 -0.03982 -0.93117 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72595 -0.00034 0.00000 -0.02484 -0.02506 0.70089 D16 -0.99419 0.00387 0.00000 0.06819 0.06868 -0.92552 D17 3.09733 0.00256 0.00000 0.03746 0.03765 3.13497 D18 0.27192 0.00285 0.00000 0.09849 0.09827 0.37019 D19 1.89386 0.00331 0.00000 0.03070 0.03103 1.92489 D20 -0.29780 0.00200 0.00000 -0.00003 0.00000 -0.29780 D21 -3.12322 0.00228 0.00000 0.06100 0.06063 -3.06259 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.89135 -0.00628 0.00000 -0.03960 -0.03982 -0.93117 D24 1.52429 -0.00593 0.00000 -0.01476 -0.01477 1.50953 D25 -1.52429 0.00593 0.00000 0.01476 0.01477 -1.50953 D26 0.72595 -0.00034 0.00000 -0.02484 -0.02506 0.70089 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.89135 0.00628 0.00000 0.03960 0.03982 0.93117 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72595 0.00034 0.00000 0.02484 0.02506 -0.70089 D31 0.99419 -0.00387 0.00000 -0.06819 -0.06868 0.92552 D32 -1.89386 -0.00331 0.00000 -0.03070 -0.03103 -1.92489 D33 -0.27192 -0.00285 0.00000 -0.09849 -0.09827 -0.37019 D34 3.12322 -0.00228 0.00000 -0.06100 -0.06063 3.06259 D35 -3.09733 -0.00256 0.00000 -0.03746 -0.03765 -3.13497 D36 0.29780 -0.00200 0.00000 0.00003 0.00000 0.29780 D37 -0.99419 0.00387 0.00000 0.06819 0.06868 -0.92552 D38 0.27192 0.00285 0.00000 0.09849 0.09827 0.37019 D39 3.09733 0.00256 0.00000 0.03746 0.03765 3.13497 D40 1.89386 0.00331 0.00000 0.03070 0.03103 1.92489 D41 -3.12322 0.00228 0.00000 0.06100 0.06063 -3.06259 D42 -0.29780 0.00200 0.00000 -0.00003 0.00000 -0.29780 Item Value Threshold Converged? Maximum Force 0.019075 0.000450 NO RMS Force 0.005257 0.000300 NO Maximum Displacement 0.132548 0.001800 NO RMS Displacement 0.047374 0.001200 NO Predicted change in Energy=-1.363523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209189 -0.955593 -0.628536 2 6 0 -0.037353 -0.769804 -1.208977 3 6 0 -0.589514 0.473345 -1.482826 4 6 0 0.589514 -0.473345 1.482826 5 6 0 0.037353 0.769804 1.208977 6 6 0 -1.209189 0.955593 0.628536 7 1 0 1.508490 -1.978374 -0.482133 8 1 0 -0.708668 -1.611983 -1.204207 9 1 0 0.708668 1.611983 1.204207 10 1 0 -1.993332 0.221831 0.629272 11 1 0 -1.508490 1.978374 0.482133 12 1 0 1.993332 -0.221831 -0.629272 13 1 0 -1.562757 0.461508 -1.940814 14 1 0 -0.021749 1.379004 -1.586329 15 1 0 0.021749 -1.379004 1.586329 16 1 0 1.562757 -0.461508 1.940814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387550 0.000000 3 C 2.450920 1.387550 0.000000 4 C 2.252645 2.779685 3.328876 0.000000 5 C 2.779685 2.867486 2.779685 1.387550 0.000000 6 C 3.328876 2.779685 2.252645 2.450920 1.387550 7 H 1.075684 2.092504 3.378451 2.640207 3.546348 8 H 2.107230 1.077011 2.107230 3.194044 3.471730 9 H 3.194044 3.471730 3.194044 2.107230 1.077011 10 H 3.636558 2.861530 2.548513 2.807654 2.181745 11 H 4.150606 3.546348 2.640207 3.378451 2.092504 12 H 1.073912 2.181745 2.807654 2.548513 2.861530 13 H 3.378451 2.092504 1.075684 4.150606 3.546348 14 H 2.807654 2.181745 1.073912 3.636558 2.861530 15 H 2.548513 2.861530 3.636558 1.073912 2.181745 16 H 2.640207 3.546348 4.150606 1.075684 2.092504 6 7 8 9 10 6 C 0.000000 7 H 4.150606 0.000000 8 H 3.194044 2.360386 0.000000 9 H 2.107230 4.046495 4.266527 0.000000 10 H 1.073912 4.282392 2.893939 3.092552 0.000000 11 H 1.075684 5.068317 4.046495 2.360386 1.828159 12 H 3.636558 1.828159 3.092552 2.893939 4.204077 13 H 2.640207 4.184894 2.360386 4.046495 2.616903 14 H 2.548513 3.851346 3.092552 2.893939 3.183564 15 H 2.807654 2.616903 2.893939 3.092552 2.745757 16 H 3.378451 2.859108 4.046495 2.360386 3.851346 11 12 13 14 15 11 H 0.000000 12 H 4.282392 0.000000 13 H 2.859108 3.851346 0.000000 14 H 2.616903 2.745757 1.828159 0.000000 15 H 3.851346 3.183564 4.282392 4.204077 0.000000 16 H 4.184894 2.616903 5.068317 4.282392 1.828159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.126322 -1.225460 2 6 0 -0.630482 1.287677 0.000000 3 6 0 0.000000 1.126322 1.225460 4 6 0 0.000000 -1.126322 -1.225460 5 6 0 0.630482 -1.287677 0.000000 6 6 0 0.000000 -1.126322 1.225460 7 1 0 -0.615232 1.290393 -2.092447 8 1 0 -1.707457 1.278829 0.000000 9 1 0 1.707457 -1.278829 0.000000 10 1 0 -1.062091 -1.185636 1.372879 11 1 0 0.615232 -1.290393 2.092447 12 1 0 1.062091 1.185636 -1.372879 13 1 0 -0.615232 1.290393 2.092447 14 1 0 1.062091 1.185636 1.372879 15 1 0 -1.062091 -1.185636 -1.372879 16 1 0 0.615232 -1.290393 -2.092447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4345015 3.6660597 2.3123809 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5518769445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000733 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.605775500 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018438633 -0.006430052 0.013635469 2 6 0.013750224 0.014985350 -0.003885607 3 6 -0.011055278 -0.012295588 0.017142174 4 6 0.011055278 0.012295588 -0.017142174 5 6 -0.013750224 -0.014985350 0.003885607 6 6 0.018438633 0.006430052 -0.013635469 7 1 0.005884628 0.002453884 0.003225470 8 1 0.002364565 -0.000400528 -0.005648532 9 1 -0.002364565 0.000400528 0.005648532 10 1 0.003665091 0.000205727 0.005893622 11 1 -0.005884628 -0.002453884 -0.003225470 12 1 -0.003665091 -0.000205727 -0.005893622 13 1 -0.000004484 0.007132352 0.000428452 14 1 0.003122061 -0.005597624 -0.002670083 15 1 -0.003122061 0.005597624 0.002670083 16 1 0.000004484 -0.007132352 -0.000428452 ------------------------------------------------------------------- Cartesian Forces: Max 0.018438633 RMS 0.008658864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012229791 RMS 0.003581140 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 --- 0.00527 0.00908 0.01047 0.01485 0.02131 Eigenvalues --- 0.02140 0.02282 0.02288 0.02324 0.02860 Eigenvalues --- 0.02917 0.03400 0.03464 0.03582 0.06575 Eigenvalues --- 0.06920 0.09754 0.10022 0.10358 0.11371 Eigenvalues --- 0.12209 0.12345 0.13071 0.13861 0.15385 Eigenvalues --- 0.15395 0.17713 0.22624 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36065 Eigenvalues --- 0.36108 0.36369 0.36385 0.40689 0.43370 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D24 D9 1 0.24940 0.24940 0.22647 0.22647 0.22647 D25 D11 D30 D15 D26 1 0.22647 0.22584 0.22584 0.22584 0.22584 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9912 Tangent TS vect // Eig F Eigenval 1 R1 0.03678 -0.00446 0.00000 0.01485 2 R2 -0.65798 0.65247 0.00000 0.00908 3 R3 0.00172 0.00000 -0.01821 0.01047 4 R4 0.00143 0.00000 0.00000 0.00527 5 R5 -0.03678 0.00446 -0.00001 0.02131 6 R6 0.00000 0.00000 0.00000 0.02140 7 R7 0.65798 -0.65247 0.00000 0.02282 8 R8 -0.00172 0.00000 0.00000 0.02288 9 R9 -0.00143 0.00000 0.00000 0.02324 10 R10 -0.03678 0.00446 -0.00808 0.02860 11 R11 -0.00143 0.00000 0.00000 0.02917 12 R12 -0.00172 0.00000 0.00000 0.03400 13 R13 0.03678 -0.00446 -0.00369 0.03464 14 R14 0.00000 0.00000 0.00000 0.03582 15 R15 0.00143 0.00000 0.00000 0.06575 16 R16 0.00172 0.00000 -0.01583 0.06920 17 A1 0.07557 -0.07884 0.00000 0.09754 18 A2 0.00098 -0.01281 0.00000 0.10022 19 A3 -0.00735 0.00559 0.00383 0.10358 20 A4 -0.01781 0.02067 0.00000 0.11371 21 A5 0.00367 0.01101 0.00000 0.12209 22 A6 -0.01374 0.01726 0.00000 0.12345 23 A7 0.00000 0.00000 -0.01301 0.13071 24 A8 0.00488 0.00068 0.00000 0.13861 25 A9 -0.00488 -0.00068 0.00000 0.15385 26 A10 -0.07557 0.07884 0.00000 0.15395 27 A11 -0.00098 0.01281 0.00000 0.17713 28 A12 0.00735 -0.00559 0.01513 0.22624 29 A13 0.01781 -0.02067 0.00000 0.36030 30 A14 -0.00367 -0.01101 0.00000 0.36030 31 A15 0.01374 -0.01726 0.00000 0.36030 32 A16 -0.07557 0.07884 0.00000 0.36058 33 A17 -0.00367 -0.01101 0.00000 0.36058 34 A18 0.01781 -0.02067 0.00000 0.36058 35 A19 0.00735 -0.00559 -0.00495 0.36065 36 A20 -0.00098 0.01281 0.00352 0.36108 37 A21 0.01374 -0.01726 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00247 0.36385 39 A23 -0.00488 -0.00068 -0.00338 0.40689 40 A24 0.00488 0.00068 0.00000 0.43370 41 A25 0.07557 -0.07884 0.00000 0.45565 42 A26 0.00367 0.01101 0.00000 0.45565 43 A27 -0.01781 0.02067 0.000001000.00000 44 A28 -0.00735 0.00559 0.000001000.00000 45 A29 0.00098 -0.01281 0.000001000.00000 46 A30 -0.01374 0.01726 0.000001000.00000 47 D1 0.06902 -0.06483 0.000001000.00000 48 D2 0.06977 -0.06473 0.000001000.00000 49 D3 0.05243 -0.03898 0.000001000.00000 50 D4 0.05317 -0.03888 0.000001000.00000 51 D5 -0.01181 -0.00496 0.000001000.00000 52 D6 -0.01107 -0.00486 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03811 -0.02578 0.000001000.00000 55 D9 0.08315 -0.10616 0.000001000.00000 56 D10 -0.08315 0.10616 0.000001000.00000 57 D11 -0.04504 0.08038 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03811 0.02578 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04504 -0.08038 0.000001000.00000 62 D16 0.06902 -0.06483 0.000001000.00000 63 D17 0.05243 -0.03898 0.000001000.00000 64 D18 -0.01181 -0.00496 0.000001000.00000 65 D19 0.06977 -0.06473 0.000001000.00000 66 D20 0.05317 -0.03888 0.000001000.00000 67 D21 -0.01107 -0.00486 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03811 -0.02578 0.000001000.00000 70 D24 0.08315 -0.10616 0.000001000.00000 71 D25 -0.08315 0.10616 0.000001000.00000 72 D26 -0.04504 0.08038 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03811 0.02578 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04504 -0.08038 0.000001000.00000 77 D31 -0.06902 0.06483 0.000001000.00000 78 D32 -0.06977 0.06473 0.000001000.00000 79 D33 0.01181 0.00496 0.000001000.00000 80 D34 0.01107 0.00486 0.000001000.00000 81 D35 -0.05243 0.03898 0.000001000.00000 82 D36 -0.05317 0.03888 0.000001000.00000 83 D37 -0.06902 0.06483 0.000001000.00000 84 D38 0.01181 0.00496 0.000001000.00000 85 D39 -0.05243 0.03898 0.000001000.00000 86 D40 -0.06977 0.06473 0.000001000.00000 87 D41 0.01107 0.00486 0.000001000.00000 88 D42 -0.05317 0.03888 0.000001000.00000 RFO step: Lambda0=1.485203098D-02 Lambda=-1.83484103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.04527061 RMS(Int)= 0.00176303 Iteration 2 RMS(Cart)= 0.00193113 RMS(Int)= 0.00051229 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00051228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051228 ClnCor: largest displacement from symmetrization is 2.67D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61767 R2 6.29066 -0.01223 0.00000 -0.18002 -0.18001 6.11065 R3 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 R4 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R5 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61767 R6 2.03526 -0.00119 0.00000 -0.00063 -0.00063 2.03463 R7 6.29066 -0.01223 0.00000 -0.17998 -0.18001 6.11065 R8 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 R9 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R10 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61767 R11 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R12 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 R13 2.62209 -0.00166 0.00000 -0.00439 -0.00441 2.61767 R14 2.03526 -0.00119 0.00000 -0.00063 -0.00063 2.03463 R15 2.02940 -0.00281 0.00000 -0.00250 -0.00250 2.02690 R16 2.03275 -0.00026 0.00000 -0.00077 -0.00077 2.03197 A1 0.96239 -0.00212 0.00000 0.01573 0.01532 0.97771 A2 2.01996 0.00608 0.00000 0.03379 0.03250 2.05246 A3 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A4 2.34149 0.00427 0.00000 0.04462 0.04396 2.38544 A5 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A6 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 A7 2.16521 0.00463 0.00000 -0.01845 -0.01873 2.14648 A8 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A9 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A10 0.96239 -0.00212 0.00000 0.01572 0.01532 0.97771 A11 2.01996 0.00608 0.00000 0.03379 0.03250 2.05246 A12 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A13 2.34149 0.00427 0.00000 0.04463 0.04396 2.38544 A14 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A15 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 A16 0.96239 -0.00212 0.00000 0.01572 0.01532 0.97771 A17 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A18 2.34149 0.00427 0.00000 0.04463 0.04396 2.38544 A19 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A20 2.01996 0.00608 0.00000 0.03379 0.03250 2.05246 A21 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 A22 2.16521 0.00463 0.00000 -0.01845 -0.01873 2.14648 A23 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A24 2.04139 -0.00235 0.00000 0.00432 0.00407 2.04546 A25 0.96239 -0.00212 0.00000 0.01573 0.01532 0.97771 A26 1.70969 -0.00242 0.00000 -0.00966 -0.00908 1.70061 A27 2.34149 0.00427 0.00000 0.04462 0.04396 2.38544 A28 2.17026 -0.00573 0.00000 -0.04562 -0.04638 2.12387 A29 2.01996 0.00608 0.00000 0.03379 0.03250 2.05246 A30 2.03374 -0.00089 0.00000 -0.01384 -0.01457 2.01917 D1 0.92552 -0.00345 0.00000 -0.07656 -0.07726 0.84825 D2 -1.92489 -0.00270 0.00000 -0.03786 -0.03858 -1.96347 D3 -3.13497 -0.00149 0.00000 -0.03807 -0.03778 3.11043 D4 0.29780 -0.00074 0.00000 0.00062 0.00090 0.29871 D5 -0.37019 -0.00310 0.00000 -0.11796 -0.11755 -0.48774 D6 3.06259 -0.00235 0.00000 -0.07927 -0.07887 2.98372 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.93117 0.00468 0.00000 0.05580 0.05620 0.98738 D9 -1.50953 0.00462 0.00000 0.03795 0.03846 -1.47106 D10 1.50953 -0.00462 0.00000 -0.03795 -0.03846 1.47106 D11 -0.70089 0.00006 0.00000 0.01785 0.01774 -0.68315 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.93117 -0.00468 0.00000 -0.05580 -0.05620 -0.98738 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.70089 -0.00006 0.00000 -0.01785 -0.01774 0.68315 D16 -0.92552 0.00345 0.00000 0.07656 0.07726 -0.84825 D17 3.13497 0.00149 0.00000 0.03807 0.03778 -3.11043 D18 0.37019 0.00310 0.00000 0.11796 0.11755 0.48774 D19 1.92489 0.00270 0.00000 0.03787 0.03858 1.96347 D20 -0.29780 0.00074 0.00000 -0.00062 -0.00090 -0.29871 D21 -3.06259 0.00235 0.00000 0.07927 0.07887 -2.98372 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.93117 -0.00468 0.00000 -0.05580 -0.05620 -0.98738 D24 1.50953 -0.00462 0.00000 -0.03794 -0.03846 1.47106 D25 -1.50953 0.00462 0.00000 0.03794 0.03846 -1.47106 D26 0.70089 -0.00006 0.00000 -0.01786 -0.01774 0.68315 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.93117 0.00468 0.00000 0.05580 0.05620 0.98738 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.70089 0.00006 0.00000 0.01786 0.01774 -0.68315 D31 0.92552 -0.00345 0.00000 -0.07656 -0.07726 0.84825 D32 -1.92489 -0.00270 0.00000 -0.03787 -0.03858 -1.96347 D33 -0.37019 -0.00310 0.00000 -0.11796 -0.11755 -0.48774 D34 3.06259 -0.00235 0.00000 -0.07927 -0.07887 2.98372 D35 -3.13497 -0.00149 0.00000 -0.03807 -0.03778 3.11043 D36 0.29780 -0.00074 0.00000 0.00062 0.00090 0.29871 D37 -0.92552 0.00345 0.00000 0.07656 0.07726 -0.84825 D38 0.37019 0.00310 0.00000 0.11796 0.11755 0.48774 D39 3.13497 0.00149 0.00000 0.03807 0.03778 -3.11043 D40 1.92489 0.00270 0.00000 0.03786 0.03858 1.96347 D41 -3.06259 0.00235 0.00000 0.07927 0.07887 -2.98372 D42 -0.29780 0.00074 0.00000 -0.00062 -0.00090 -0.29871 Item Value Threshold Converged? Maximum Force 0.012230 0.000450 NO RMS Force 0.003581 0.000300 NO Maximum Displacement 0.126532 0.001800 NO RMS Displacement 0.045175 0.001200 NO Predicted change in Energy=-1.031775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178680 -0.946771 -0.573072 2 6 0 -0.046666 -0.773410 -1.195400 3 6 0 -0.607985 0.472604 -1.421644 4 6 0 0.607985 -0.472604 1.421644 5 6 0 0.046666 0.773410 1.195400 6 6 0 -1.178680 0.946771 0.573072 7 1 0 1.519039 -1.954460 -0.415175 8 1 0 -0.706319 -1.623696 -1.228744 9 1 0 0.706319 1.623696 1.228744 10 1 0 -1.946116 0.199025 0.621698 11 1 0 -1.519039 1.954460 0.415175 12 1 0 1.946116 -0.199025 -0.621698 13 1 0 -1.577364 0.505406 -1.885803 14 1 0 -0.002464 1.348978 -1.547170 15 1 0 0.002464 -1.348978 1.547170 16 1 0 1.577364 -0.505406 1.885803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385214 0.000000 3 C 2.434517 1.385214 0.000000 4 C 2.128244 2.714401 3.233619 0.000000 5 C 2.714401 2.849085 2.714401 1.385214 0.000000 6 C 3.233619 2.714401 2.128244 2.434517 1.385214 7 H 1.075274 2.110702 3.380511 2.529787 3.493295 8 H 2.107452 1.076680 2.107452 3.174424 3.491357 9 H 3.174424 3.491357 3.174424 2.107452 1.076680 10 H 3.536194 2.802746 2.457780 2.759426 2.151797 11 H 4.083070 3.493295 2.529787 3.380511 2.110702 12 H 1.072588 2.151797 2.759426 2.457780 2.802746 13 H 3.380511 2.110702 1.075274 4.083070 3.493295 14 H 2.759426 2.151797 1.072588 3.536194 2.802746 15 H 2.457780 2.802746 3.536194 1.072588 2.151797 16 H 2.529787 3.493295 4.083070 1.075274 2.110702 6 7 8 9 10 6 C 0.000000 7 H 4.083070 0.000000 8 H 3.174424 2.392388 0.000000 9 H 2.107452 4.020720 4.310493 0.000000 10 H 1.072588 4.209502 2.878114 3.071417 0.000000 11 H 1.075274 5.019867 4.020720 2.392388 1.818405 12 H 3.536194 1.818405 3.071417 2.878114 4.105355 13 H 2.529787 4.219171 2.392388 4.020720 2.552922 14 H 2.457780 3.809080 3.071417 2.878114 3.131160 15 H 2.759426 2.552922 2.878114 3.071417 2.655142 16 H 3.380511 2.719865 4.020720 2.392388 3.809080 11 12 13 14 15 11 H 0.000000 12 H 4.209502 0.000000 13 H 2.719865 3.809080 0.000000 14 H 2.552922 2.655142 1.818405 0.000000 15 H 3.809080 3.131160 4.209502 4.105355 0.000000 16 H 4.219171 2.552922 5.019867 4.209502 1.818405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.064122 -1.217258 2 6 0 -0.624828 1.280200 0.000000 3 6 0 0.000000 1.064122 1.217258 4 6 0 0.000000 -1.064122 -1.217258 5 6 0 0.624828 -1.280200 0.000000 6 6 0 0.000000 -1.064122 1.217258 7 1 0 -0.576033 1.231910 -2.109585 8 1 0 -1.700616 1.324006 0.000000 9 1 0 1.700616 -1.324006 0.000000 10 1 0 -1.063528 -1.148891 1.327571 11 1 0 0.576033 -1.231910 2.109585 12 1 0 1.063528 1.148891 -1.327571 13 1 0 -0.576033 1.231910 2.109585 14 1 0 1.063528 1.148891 1.327571 15 1 0 -1.063528 -1.148891 -1.327571 16 1 0 0.576033 -1.231910 -2.109585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044744 3.8948390 2.4077435 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6921089060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002642 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615475918 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009800716 -0.002260300 0.008668461 2 6 0.004970951 0.003524948 -0.004570271 3 6 -0.005612605 -0.005587449 0.010657594 4 6 0.005612605 0.005587449 -0.010657594 5 6 -0.004970951 -0.003524948 0.004570271 6 6 0.009800716 0.002260300 -0.008668461 7 1 0.003348441 0.001322615 0.000781580 8 1 0.001292296 -0.000360803 -0.003324427 9 1 -0.001292296 0.000360803 0.003324427 10 1 0.000646364 0.000158185 0.003548328 11 1 -0.003348441 -0.001322615 -0.000781580 12 1 -0.000646364 -0.000158185 -0.003548328 13 1 0.000473507 0.003606539 -0.000583863 14 1 0.001729873 -0.002045932 -0.002419740 15 1 -0.001729873 0.002045932 0.002419740 16 1 -0.000473507 -0.003606539 0.000583863 ------------------------------------------------------------------- Cartesian Forces: Max 0.010657594 RMS 0.004456721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004579467 RMS 0.001655256 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 --- 0.00534 0.00866 0.01453 0.01459 0.02156 Eigenvalues --- 0.02164 0.02238 0.02246 0.02326 0.02850 Eigenvalues --- 0.02953 0.03518 0.03644 0.03663 0.06418 Eigenvalues --- 0.06608 0.09210 0.09571 0.10098 0.11276 Eigenvalues --- 0.12118 0.12583 0.12968 0.14440 0.15209 Eigenvalues --- 0.15211 0.17919 0.22763 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36077 Eigenvalues --- 0.36120 0.36369 0.36386 0.40825 0.43393 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D11 D30 D26 1 0.25614 0.25614 0.22802 0.22802 0.22802 D15 D10 D24 D25 D9 1 0.22802 0.22715 0.22715 0.22715 0.22715 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9853 Tangent TS vect // Eig F Eigenval 1 R1 0.03482 -0.00485 0.00000 0.01459 2 R2 -0.65882 0.64768 0.00000 0.00866 3 R3 0.00172 0.00000 -0.01055 0.01453 4 R4 0.00143 0.00000 0.00000 0.00534 5 R5 -0.03482 0.00485 0.00000 0.02156 6 R6 0.00000 0.00000 0.00054 0.02164 7 R7 0.65882 -0.64768 0.00000 0.02238 8 R8 -0.00172 0.00000 0.00000 0.02246 9 R9 -0.00143 0.00000 0.00000 0.02326 10 R10 -0.03482 0.00485 -0.00515 0.02850 11 R11 -0.00143 0.00000 0.00000 0.02953 12 R12 -0.00172 0.00000 0.00000 0.03518 13 R13 0.03482 -0.00485 -0.00191 0.03644 14 R14 0.00000 0.00000 0.00000 0.03663 15 R15 0.00143 0.00000 0.00000 0.06418 16 R16 0.00172 0.00000 -0.00744 0.06608 17 A1 0.07431 -0.07708 0.00000 0.09210 18 A2 0.00039 -0.01530 0.00000 0.09571 19 A3 -0.01033 0.00385 0.00319 0.10098 20 A4 -0.01753 0.02221 0.00000 0.11276 21 A5 0.00617 0.01274 0.00000 0.12118 22 A6 -0.01477 0.01849 0.00000 0.12583 23 A7 0.00000 0.00000 -0.00528 0.12968 24 A8 0.00669 0.00085 0.00000 0.14440 25 A9 -0.00669 -0.00085 0.00000 0.15209 26 A10 -0.07431 0.07708 0.00000 0.15211 27 A11 -0.00039 0.01530 0.00000 0.17919 28 A12 0.01033 -0.00385 0.00204 0.22763 29 A13 0.01753 -0.02221 0.00000 0.36030 30 A14 -0.00617 -0.01274 0.00000 0.36030 31 A15 0.01477 -0.01849 0.00000 0.36030 32 A16 -0.07431 0.07708 0.00000 0.36058 33 A17 -0.00617 -0.01274 0.00000 0.36058 34 A18 0.01753 -0.02221 0.00000 0.36058 35 A19 0.01033 -0.00385 -0.00069 0.36077 36 A20 -0.00039 0.01530 -0.00080 0.36120 37 A21 0.01477 -0.01849 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00077 0.36386 39 A23 -0.00669 -0.00085 0.00024 0.40825 40 A24 0.00669 0.00085 0.00000 0.43393 41 A25 0.07431 -0.07708 0.00000 0.45565 42 A26 0.00617 0.01274 0.00000 0.45565 43 A27 -0.01753 0.02221 0.000001000.00000 44 A28 -0.01033 0.00385 0.000001000.00000 45 A29 0.00039 -0.01530 0.000001000.00000 46 A30 -0.01477 0.01849 0.000001000.00000 47 D1 0.06548 -0.06129 0.000001000.00000 48 D2 0.06666 -0.06114 0.000001000.00000 49 D3 0.05303 -0.03691 0.000001000.00000 50 D4 0.05421 -0.03676 0.000001000.00000 51 D5 -0.01128 -0.01510 0.000001000.00000 52 D6 -0.01010 -0.01495 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03870 -0.01782 0.000001000.00000 55 D9 0.08480 -0.11358 0.000001000.00000 56 D10 -0.08480 0.11358 0.000001000.00000 57 D11 -0.04610 0.09576 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03870 0.01782 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04610 -0.09576 0.000001000.00000 62 D16 0.06548 -0.06129 0.000001000.00000 63 D17 0.05303 -0.03691 0.000001000.00000 64 D18 -0.01128 -0.01510 0.000001000.00000 65 D19 0.06666 -0.06114 0.000001000.00000 66 D20 0.05421 -0.03676 0.000001000.00000 67 D21 -0.01010 -0.01495 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03870 -0.01782 0.000001000.00000 70 D24 0.08480 -0.11358 0.000001000.00000 71 D25 -0.08480 0.11358 0.000001000.00000 72 D26 -0.04610 0.09576 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03870 0.01782 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04610 -0.09576 0.000001000.00000 77 D31 -0.06548 0.06129 0.000001000.00000 78 D32 -0.06666 0.06114 0.000001000.00000 79 D33 0.01128 0.01510 0.000001000.00000 80 D34 0.01010 0.01495 0.000001000.00000 81 D35 -0.05303 0.03691 0.000001000.00000 82 D36 -0.05421 0.03676 0.000001000.00000 83 D37 -0.06548 0.06129 0.000001000.00000 84 D38 0.01128 0.01510 0.000001000.00000 85 D39 -0.05303 0.03691 0.000001000.00000 86 D40 -0.06666 0.06114 0.000001000.00000 87 D41 0.01010 0.01495 0.000001000.00000 88 D42 -0.05421 0.03676 0.000001000.00000 RFO step: Lambda0=1.458578485D-02 Lambda=-7.06809094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04047302 RMS(Int)= 0.00274973 Iteration 2 RMS(Cart)= 0.00341632 RMS(Int)= 0.00103448 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00103445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103445 ClnCor: largest displacement from symmetrization is 1.30D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61767 0.00003 0.00000 0.00041 0.00095 2.61863 R2 6.11065 -0.00458 0.00000 -0.14169 -0.14217 5.96849 R3 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 R4 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R5 2.61767 0.00003 0.00000 0.00041 0.00095 2.61863 R6 2.03463 -0.00040 0.00000 0.00018 0.00018 2.03481 R7 6.11065 -0.00458 0.00000 -0.14172 -0.14217 5.96849 R8 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 R9 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R10 2.61767 0.00003 0.00000 0.00041 0.00095 2.61863 R11 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R12 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 R13 2.61767 0.00003 0.00000 0.00041 0.00095 2.61863 R14 2.03463 -0.00040 0.00000 0.00018 0.00018 2.03481 R15 2.02690 -0.00041 0.00000 0.00264 0.00264 2.02954 R16 2.03197 -0.00006 0.00000 -0.00041 -0.00041 2.03156 A1 0.97771 0.00042 0.00000 0.03444 0.03451 1.01222 A2 2.05246 0.00222 0.00000 0.02209 0.01911 2.07157 A3 2.12387 -0.00259 0.00000 -0.04865 -0.05047 2.07340 A4 2.38544 0.00250 0.00000 0.05399 0.05295 2.43839 A5 1.70061 -0.00145 0.00000 -0.00426 -0.00316 1.69745 A6 2.01917 -0.00061 0.00000 -0.02125 -0.02304 1.99613 A7 2.14648 -0.00061 0.00000 -0.03858 -0.03789 2.10859 A8 2.04546 0.00024 0.00000 0.01408 0.01344 2.05890 A9 2.04546 0.00024 0.00000 0.01408 0.01344 2.05890 A10 0.97771 0.00042 0.00000 0.03444 0.03451 1.01222 A11 2.05246 0.00222 0.00000 0.02209 0.01911 2.07157 A12 2.12387 -0.00259 0.00000 -0.04865 -0.05047 2.07340 A13 2.38544 0.00250 0.00000 0.05398 0.05295 2.43839 A14 1.70061 -0.00145 0.00000 -0.00426 -0.00316 1.69745 A15 2.01917 -0.00061 0.00000 -0.02125 -0.02304 1.99613 A16 0.97771 0.00042 0.00000 0.03444 0.03451 1.01222 A17 1.70061 -0.00145 0.00000 -0.00426 -0.00316 1.69745 A18 2.38544 0.00250 0.00000 0.05398 0.05295 2.43839 A19 2.12387 -0.00259 0.00000 -0.04865 -0.05047 2.07340 A20 2.05246 0.00222 0.00000 0.02209 0.01911 2.07157 A21 2.01917 -0.00061 0.00000 -0.02125 -0.02304 1.99613 A22 2.14648 -0.00061 0.00000 -0.03858 -0.03789 2.10859 A23 2.04546 0.00024 0.00000 0.01408 0.01344 2.05890 A24 2.04546 0.00024 0.00000 0.01408 0.01344 2.05890 A25 0.97771 0.00042 0.00000 0.03444 0.03451 1.01222 A26 1.70061 -0.00145 0.00000 -0.00426 -0.00316 1.69745 A27 2.38544 0.00250 0.00000 0.05399 0.05295 2.43839 A28 2.12387 -0.00259 0.00000 -0.04865 -0.05047 2.07340 A29 2.05246 0.00222 0.00000 0.02209 0.01911 2.07157 A30 2.01917 -0.00061 0.00000 -0.02125 -0.02304 1.99613 D1 0.84825 -0.00206 0.00000 -0.08273 -0.08349 0.76476 D2 -1.96347 -0.00164 0.00000 -0.04952 -0.05054 -2.01401 D3 3.11043 0.00003 0.00000 -0.02292 -0.02254 3.08789 D4 0.29871 0.00046 0.00000 0.01029 0.01042 0.30912 D5 -0.48774 -0.00248 0.00000 -0.14489 -0.14386 -0.63159 D6 2.98372 -0.00205 0.00000 -0.11168 -0.11090 2.87283 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.98738 0.00228 0.00000 0.06719 0.06782 1.05520 D9 -1.47106 0.00247 0.00000 0.03812 0.03903 -1.43203 D10 1.47106 -0.00247 0.00000 -0.03812 -0.03903 1.43203 D11 -0.68315 -0.00019 0.00000 0.02907 0.02879 -0.65436 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.98738 -0.00228 0.00000 -0.06719 -0.06782 -1.05520 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.68315 0.00019 0.00000 -0.02907 -0.02879 0.65436 D16 -0.84825 0.00206 0.00000 0.08273 0.08349 -0.76476 D17 -3.11043 -0.00003 0.00000 0.02291 0.02254 -3.08789 D18 0.48774 0.00248 0.00000 0.14489 0.14386 0.63159 D19 1.96347 0.00164 0.00000 0.04952 0.05054 2.01401 D20 -0.29871 -0.00046 0.00000 -0.01029 -0.01042 -0.30912 D21 -2.98372 0.00205 0.00000 0.11168 0.11090 -2.87283 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.98738 -0.00228 0.00000 -0.06719 -0.06782 -1.05520 D24 1.47106 -0.00247 0.00000 -0.03812 -0.03903 1.43203 D25 -1.47106 0.00247 0.00000 0.03812 0.03903 -1.43203 D26 0.68315 0.00019 0.00000 -0.02907 -0.02879 0.65436 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.98738 0.00228 0.00000 0.06719 0.06782 1.05520 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.68315 -0.00019 0.00000 0.02907 0.02879 -0.65436 D31 0.84825 -0.00206 0.00000 -0.08273 -0.08349 0.76476 D32 -1.96347 -0.00164 0.00000 -0.04952 -0.05054 -2.01401 D33 -0.48774 -0.00248 0.00000 -0.14489 -0.14386 -0.63159 D34 2.98372 -0.00205 0.00000 -0.11168 -0.11090 2.87283 D35 3.11043 0.00003 0.00000 -0.02291 -0.02254 3.08789 D36 0.29871 0.00046 0.00000 0.01029 0.01042 0.30912 D37 -0.84825 0.00206 0.00000 0.08273 0.08349 -0.76476 D38 0.48774 0.00248 0.00000 0.14489 0.14386 0.63159 D39 -3.11043 -0.00003 0.00000 0.02292 0.02254 -3.08789 D40 1.96347 0.00164 0.00000 0.04952 0.05054 2.01401 D41 -2.98372 0.00205 0.00000 0.11168 0.11090 -2.87283 D42 -0.29871 -0.00046 0.00000 -0.01029 -0.01042 -0.30912 Item Value Threshold Converged? Maximum Force 0.004579 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.131061 0.001800 NO RMS Displacement 0.039993 0.001200 NO Predicted change in Energy=-4.480004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146807 -0.943885 -0.536440 2 6 0 -0.054697 -0.792210 -1.209936 3 6 0 -0.621797 0.461141 -1.376433 4 6 0 0.621797 -0.461141 1.376433 5 6 0 0.054697 0.792210 1.209936 6 6 0 -1.146807 0.943885 0.536440 7 1 0 1.530937 -1.936213 -0.383237 8 1 0 -0.696251 -1.652486 -1.298098 9 1 0 0.696251 1.652486 1.298098 10 1 0 -1.902171 0.188843 0.649505 11 1 0 -1.530937 1.936213 0.383237 12 1 0 1.902171 -0.188843 -0.649505 13 1 0 -1.579007 0.534410 -1.860297 14 1 0 0.023868 1.303331 -1.541600 15 1 0 -0.023868 -1.303331 1.541600 16 1 0 1.579007 -0.534410 1.860297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385718 0.000000 3 C 2.409906 1.385718 0.000000 4 C 2.041510 2.693800 3.158387 0.000000 5 C 2.693800 2.894502 2.693800 1.385718 0.000000 6 C 3.158387 2.693800 2.041510 2.409906 1.385718 7 H 1.075055 2.122830 3.371648 2.469578 3.487375 8 H 2.116389 1.076773 2.116389 3.210868 3.581997 9 H 3.210868 3.581997 3.210868 2.116389 1.076773 10 H 3.462052 2.798776 2.412038 2.705793 2.123079 11 H 4.038698 3.487375 2.469578 3.371648 2.122830 12 H 1.073986 2.123079 2.705793 2.412038 2.798776 13 H 3.371648 2.122830 1.075055 4.038698 3.487375 14 H 2.705793 2.123079 1.073986 3.462052 2.798776 15 H 2.412038 2.798776 3.462052 1.073986 2.123079 16 H 2.469578 3.487375 4.038698 1.075055 2.122830 6 7 8 9 10 6 C 0.000000 7 H 4.038698 0.000000 8 H 3.210868 2.424425 0.000000 9 H 2.116389 4.049982 4.427431 0.000000 10 H 1.073986 4.167571 2.939030 3.052003 0.000000 11 H 1.075055 4.995822 4.049982 2.424425 1.806105 12 H 3.462052 1.806105 3.052003 2.939030 4.037708 13 H 2.469578 4.237621 2.424425 4.049982 2.554008 14 H 2.412038 3.756023 3.052003 2.939030 3.122923 15 H 2.705793 2.554008 2.939030 3.052003 2.559383 16 H 3.371648 2.645904 4.049982 2.424425 3.756023 11 12 13 14 15 11 H 0.000000 12 H 4.167571 0.000000 13 H 2.645904 3.756023 0.000000 14 H 2.554008 2.559383 1.806105 0.000000 15 H 3.756023 3.122923 4.167571 4.037708 0.000000 16 H 4.237621 2.554008 4.995822 4.167571 1.806105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.020755 -1.204953 2 6 0 -0.621601 1.306961 0.000000 3 6 0 0.000000 1.020755 1.204953 4 6 0 0.000000 -1.020755 -1.204953 5 6 0 0.621601 -1.306961 0.000000 6 6 0 0.000000 -1.020755 1.204953 7 1 0 -0.533433 1.210641 -2.118811 8 1 0 -1.691549 1.428005 0.000000 9 1 0 1.691549 -1.428005 0.000000 10 1 0 -1.064453 -1.142410 1.279691 11 1 0 0.533433 -1.210641 2.118811 12 1 0 1.064453 1.142410 -1.279691 13 1 0 -0.533433 1.210641 2.118811 14 1 0 1.064453 1.142410 1.279691 15 1 0 -1.064453 -1.142410 -1.279691 16 1 0 0.533433 -1.210641 -2.118811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6031826 3.9779750 2.4528429 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3650078785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.33D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005307 Ang= 0.61 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619097883 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001143137 -0.000017139 0.001450848 2 6 -0.002995714 -0.002417300 0.002264137 3 6 -0.000845165 0.001562422 0.000506509 4 6 0.000845165 -0.001562422 -0.000506509 5 6 0.002995714 0.002417300 -0.002264137 6 6 -0.001143137 0.000017139 -0.001450848 7 1 0.001292285 -0.000097083 0.000118330 8 1 0.000297932 0.000295741 -0.000132619 9 1 -0.000297932 -0.000295741 0.000132619 10 1 -0.000426665 0.000074747 -0.001025395 11 1 -0.001292285 0.000097083 -0.000118330 12 1 0.000426665 -0.000074747 0.001025395 13 1 -0.000243363 0.001122878 -0.000611022 14 1 -0.000621496 0.000757940 0.000527574 15 1 0.000621496 -0.000757940 -0.000527574 16 1 0.000243363 -0.001122878 0.000611022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002995714 RMS 0.001169522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089513 RMS 0.001268243 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 --- 0.00536 0.00829 0.01439 0.01862 0.02156 Eigenvalues --- 0.02171 0.02194 0.02203 0.02364 0.02776 Eigenvalues --- 0.03081 0.03733 0.03813 0.04112 0.06167 Eigenvalues --- 0.06377 0.08547 0.09057 0.09849 0.11039 Eigenvalues --- 0.11882 0.12534 0.12778 0.14984 0.14999 Eigenvalues --- 0.15459 0.18148 0.22767 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36081 Eigenvalues --- 0.36120 0.36369 0.36387 0.41500 0.43398 Eigenvalues --- 0.45565 0.455651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D30 D11 D26 1 0.26678 0.26678 0.23127 0.23127 0.23127 D15 D24 D10 D25 D9 1 0.23127 0.22920 0.22920 0.22920 0.22920 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9714 Tangent TS vect // Eig F Eigenval 1 R1 0.03261 -0.00526 0.00000 0.01439 2 R2 -0.65896 0.63459 0.00000 0.00829 3 R3 0.00172 0.00000 0.00000 0.00536 4 R4 0.00143 0.00000 -0.00153 0.01862 5 R5 -0.03261 0.00526 0.00000 0.02156 6 R6 0.00000 0.00000 0.00000 0.02171 7 R7 0.65896 -0.63459 0.00022 0.02194 8 R8 -0.00172 0.00000 0.00000 0.02203 9 R9 -0.00143 0.00000 0.00000 0.02364 10 R10 -0.03261 0.00526 -0.00128 0.02776 11 R11 -0.00143 0.00000 0.00000 0.03081 12 R12 -0.00172 0.00000 0.00000 0.03733 13 R13 0.03261 -0.00526 0.00000 0.03813 14 R14 0.00000 0.00000 -0.00391 0.04112 15 R15 0.00143 0.00000 -0.00131 0.06167 16 R16 0.00172 0.00000 0.00000 0.06377 17 A1 0.07427 -0.07561 0.00000 0.08547 18 A2 -0.00176 -0.02061 0.00000 0.09057 19 A3 -0.01475 0.00056 -0.00006 0.09849 20 A4 -0.01718 0.02417 0.00000 0.11039 21 A5 0.00884 0.01551 0.00000 0.11882 22 A6 -0.01582 0.02005 0.00000 0.12534 23 A7 0.00000 0.00000 0.00017 0.12778 24 A8 0.00875 0.00104 0.00000 0.14984 25 A9 -0.00875 -0.00104 0.00000 0.14999 26 A10 -0.07427 0.07561 0.00000 0.15459 27 A11 0.00176 0.02061 0.00000 0.18148 28 A12 0.01475 -0.00056 0.00607 0.22767 29 A13 0.01718 -0.02417 0.00000 0.36030 30 A14 -0.00884 -0.01551 0.00000 0.36030 31 A15 0.01582 -0.02005 0.00000 0.36030 32 A16 -0.07427 0.07561 0.00000 0.36058 33 A17 -0.00884 -0.01551 0.00000 0.36058 34 A18 0.01718 -0.02417 0.00000 0.36058 35 A19 0.01475 -0.00056 0.00082 0.36081 36 A20 0.00176 0.02061 -0.00053 0.36120 37 A21 0.01582 -0.02005 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00067 0.36387 39 A23 -0.00875 -0.00104 0.00906 0.41500 40 A24 0.00875 0.00104 0.00000 0.43398 41 A25 0.07427 -0.07561 0.00000 0.45565 42 A26 0.00884 0.01551 0.00000 0.45565 43 A27 -0.01718 0.02417 0.000001000.00000 44 A28 -0.01475 0.00056 0.000001000.00000 45 A29 -0.00176 -0.02061 0.000001000.00000 46 A30 -0.01582 0.02005 0.000001000.00000 47 D1 0.06140 -0.05668 0.000001000.00000 48 D2 0.06317 -0.05647 0.000001000.00000 49 D3 0.05378 -0.03327 0.000001000.00000 50 D4 0.05554 -0.03306 0.000001000.00000 51 D5 -0.01100 -0.02676 0.000001000.00000 52 D6 -0.00924 -0.02655 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03881 -0.00636 0.000001000.00000 55 D9 0.08714 -0.12801 0.000001000.00000 56 D10 -0.08714 0.12801 0.000001000.00000 57 D11 -0.04833 0.12165 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03881 0.00636 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04833 -0.12165 0.000001000.00000 62 D16 0.06140 -0.05668 0.000001000.00000 63 D17 0.05378 -0.03327 0.000001000.00000 64 D18 -0.01100 -0.02676 0.000001000.00000 65 D19 0.06317 -0.05647 0.000001000.00000 66 D20 0.05554 -0.03306 0.000001000.00000 67 D21 -0.00924 -0.02655 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03881 -0.00636 0.000001000.00000 70 D24 0.08714 -0.12801 0.000001000.00000 71 D25 -0.08714 0.12801 0.000001000.00000 72 D26 -0.04833 0.12165 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03881 0.00636 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04833 -0.12165 0.000001000.00000 77 D31 -0.06140 0.05668 0.000001000.00000 78 D32 -0.06317 0.05647 0.000001000.00000 79 D33 0.01100 0.02676 0.000001000.00000 80 D34 0.00924 0.02655 0.000001000.00000 81 D35 -0.05378 0.03327 0.000001000.00000 82 D36 -0.05554 0.03306 0.000001000.00000 83 D37 -0.06140 0.05668 0.000001000.00000 84 D38 0.01100 0.02676 0.000001000.00000 85 D39 -0.05378 0.03327 0.000001000.00000 86 D40 -0.06317 0.05647 0.000001000.00000 87 D41 0.00924 0.02655 0.000001000.00000 88 D42 -0.05554 0.03306 0.000001000.00000 RFO step: Lambda0=1.438877047D-02 Lambda=-9.33801008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02836473 RMS(Int)= 0.00022481 Iteration 2 RMS(Cart)= 0.00029704 RMS(Int)= 0.00009362 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009362 ClnCor: largest displacement from symmetrization is 4.26D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61863 0.00409 0.00000 0.00964 0.00947 2.62810 R2 5.96849 -0.00252 0.00000 -0.07784 -0.07769 5.89079 R3 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 R4 2.02954 0.00014 0.00000 0.00131 0.00131 2.03085 R5 2.61863 0.00409 0.00000 0.00964 0.00947 2.62810 R6 2.03481 -0.00040 0.00000 -0.00082 -0.00082 2.03399 R7 5.96849 -0.00252 0.00000 -0.07784 -0.07769 5.89079 R8 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 R9 2.02954 0.00014 0.00000 0.00131 0.00131 2.03085 R10 2.61863 0.00409 0.00000 0.00964 0.00947 2.62810 R11 2.02954 0.00014 0.00000 0.00131 0.00131 2.03085 R12 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 R13 2.61863 0.00409 0.00000 0.00964 0.00947 2.62810 R14 2.03481 -0.00040 0.00000 -0.00082 -0.00082 2.03399 R15 2.02954 0.00014 0.00000 0.00131 0.00131 2.03085 R16 2.03156 0.00057 0.00000 0.00170 0.00170 2.03326 A1 1.01222 -0.00259 0.00000 -0.00935 -0.00943 1.00279 A2 2.07157 0.00172 0.00000 0.00498 0.00516 2.07673 A3 2.07340 0.00023 0.00000 0.00643 0.00633 2.07974 A4 2.43839 0.00104 0.00000 0.01767 0.01769 2.45608 A5 1.69745 0.00039 0.00000 -0.00587 -0.00578 1.69167 A6 1.99613 -0.00113 0.00000 -0.00919 -0.00924 1.98689 A7 2.10859 0.00018 0.00000 -0.00766 -0.00794 2.10065 A8 2.05890 -0.00008 0.00000 0.00363 0.00375 2.06265 A9 2.05890 -0.00008 0.00000 0.00363 0.00375 2.06265 A10 1.01222 -0.00259 0.00000 -0.00935 -0.00943 1.00279 A11 2.07157 0.00172 0.00000 0.00498 0.00516 2.07673 A12 2.07340 0.00023 0.00000 0.00643 0.00633 2.07974 A13 2.43839 0.00104 0.00000 0.01767 0.01769 2.45608 A14 1.69745 0.00039 0.00000 -0.00587 -0.00578 1.69167 A15 1.99613 -0.00113 0.00000 -0.00919 -0.00924 1.98689 A16 1.01222 -0.00259 0.00000 -0.00935 -0.00943 1.00279 A17 1.69745 0.00039 0.00000 -0.00587 -0.00578 1.69167 A18 2.43839 0.00104 0.00000 0.01767 0.01769 2.45608 A19 2.07340 0.00023 0.00000 0.00643 0.00633 2.07974 A20 2.07157 0.00172 0.00000 0.00498 0.00516 2.07673 A21 1.99613 -0.00113 0.00000 -0.00919 -0.00924 1.98689 A22 2.10859 0.00018 0.00000 -0.00766 -0.00794 2.10065 A23 2.05890 -0.00008 0.00000 0.00363 0.00375 2.06265 A24 2.05890 -0.00008 0.00000 0.00363 0.00375 2.06265 A25 1.01222 -0.00259 0.00000 -0.00935 -0.00943 1.00279 A26 1.69745 0.00039 0.00000 -0.00587 -0.00578 1.69167 A27 2.43839 0.00104 0.00000 0.01767 0.01769 2.45608 A28 2.07340 0.00023 0.00000 0.00643 0.00633 2.07974 A29 2.07157 0.00172 0.00000 0.00498 0.00516 2.07673 A30 1.99613 -0.00113 0.00000 -0.00919 -0.00924 1.98689 D1 0.76476 -0.00053 0.00000 -0.01703 -0.01713 0.74763 D2 -2.01401 -0.00059 0.00000 -0.01661 -0.01665 -2.03066 D3 3.08789 -0.00031 0.00000 0.00076 0.00068 3.08857 D4 0.30912 -0.00037 0.00000 0.00117 0.00116 0.31029 D5 -0.63159 0.00084 0.00000 0.00188 0.00189 -0.62970 D6 2.87283 0.00078 0.00000 0.00230 0.00237 2.87520 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.05520 -0.00056 0.00000 -0.01344 -0.01349 1.04171 D9 -1.43203 -0.00057 0.00000 -0.01051 -0.01061 -1.44265 D10 1.43203 0.00057 0.00000 0.01051 0.01061 1.44265 D11 -0.65436 0.00001 0.00000 -0.00292 -0.00288 -0.65724 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05520 0.00056 0.00000 0.01344 0.01349 -1.04171 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65436 -0.00001 0.00000 0.00292 0.00288 0.65724 D16 -0.76476 0.00053 0.00000 0.01703 0.01713 -0.74763 D17 -3.08789 0.00031 0.00000 -0.00076 -0.00068 -3.08857 D18 0.63159 -0.00084 0.00000 -0.00188 -0.00189 0.62970 D19 2.01401 0.00059 0.00000 0.01661 0.01665 2.03066 D20 -0.30912 0.00037 0.00000 -0.00117 -0.00116 -0.31029 D21 -2.87283 -0.00078 0.00000 -0.00230 -0.00237 -2.87520 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05520 0.00056 0.00000 0.01344 0.01349 -1.04171 D24 1.43203 0.00057 0.00000 0.01051 0.01061 1.44265 D25 -1.43203 -0.00057 0.00000 -0.01051 -0.01061 -1.44265 D26 0.65436 -0.00001 0.00000 0.00292 0.00288 0.65724 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05520 -0.00056 0.00000 -0.01344 -0.01349 1.04171 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65436 0.00001 0.00000 -0.00292 -0.00288 -0.65724 D31 0.76476 -0.00053 0.00000 -0.01703 -0.01713 0.74763 D32 -2.01401 -0.00059 0.00000 -0.01661 -0.01665 -2.03066 D33 -0.63159 0.00084 0.00000 0.00188 0.00189 -0.62970 D34 2.87283 0.00078 0.00000 0.00230 0.00237 2.87520 D35 3.08789 -0.00031 0.00000 0.00076 0.00068 3.08857 D36 0.30912 -0.00037 0.00000 0.00117 0.00116 0.31029 D37 -0.76476 0.00053 0.00000 0.01703 0.01713 -0.74763 D38 0.63159 -0.00084 0.00000 -0.00188 -0.00189 0.62970 D39 -3.08789 0.00031 0.00000 -0.00076 -0.00068 -3.08857 D40 2.01401 0.00059 0.00000 0.01661 0.01665 2.03066 D41 -2.87283 -0.00078 0.00000 -0.00230 -0.00237 -2.87520 D42 -0.30912 0.00037 0.00000 -0.00117 -0.00116 -0.31029 Item Value Threshold Converged? Maximum Force 0.004090 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.079887 0.001800 NO RMS Displacement 0.028457 0.001200 NO Predicted change in Energy=-4.786090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138239 -0.938000 -0.503903 2 6 0 -0.065958 -0.790809 -1.183883 3 6 0 -0.632746 0.468918 -1.345027 4 6 0 0.632746 -0.468918 1.345027 5 6 0 0.065958 0.790809 1.183883 6 6 0 -1.138239 0.938000 0.503903 7 1 0 1.532093 -1.927230 -0.349060 8 1 0 -0.705254 -1.651625 -1.277702 9 1 0 0.705254 1.651625 1.277702 10 1 0 -1.893885 0.180863 0.607230 11 1 0 -1.532093 1.927230 0.349060 12 1 0 1.893885 -0.180863 -0.607230 13 1 0 -1.588894 0.552166 -1.831364 14 1 0 0.009709 1.315977 -1.502115 15 1 0 -0.009709 -1.315977 1.502115 16 1 0 1.588894 -0.552166 1.831364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390729 0.000000 3 C 2.413151 1.390729 0.000000 4 C 1.973348 2.643328 3.117274 0.000000 5 C 2.643328 2.850478 2.643328 1.390729 0.000000 6 C 3.117274 2.643328 1.973348 2.413151 1.390729 7 H 1.075953 2.131232 3.379350 2.409446 3.447782 8 H 2.122851 1.076340 2.122851 3.172972 3.552415 9 H 3.172972 3.552415 3.172972 2.122851 1.076340 10 H 3.417637 2.737435 2.341956 2.711166 2.132028 11 H 4.008461 3.447782 2.409446 3.379350 2.131232 12 H 1.074678 2.132028 2.711166 2.341956 2.737435 13 H 3.379350 2.131232 1.075953 4.008461 3.447782 14 H 2.711166 2.132028 1.074678 3.417637 2.737435 15 H 2.341956 2.737435 3.417637 1.074678 2.132028 16 H 2.409446 3.447782 4.008461 1.075953 2.131232 6 7 8 9 10 6 C 0.000000 7 H 4.008461 0.000000 8 H 3.172972 2.438044 0.000000 9 H 2.122851 4.017241 4.408072 0.000000 10 H 1.074678 4.134715 2.885104 3.060751 0.000000 11 H 1.075953 4.973276 4.017241 2.438044 1.802039 12 H 3.417637 1.802039 3.060751 2.885104 3.994116 13 H 2.409446 4.252669 2.438044 4.017241 2.485484 14 H 2.341956 3.763720 3.060751 2.885104 3.059655 15 H 2.711166 2.485484 2.885104 3.060751 2.567386 16 H 3.379350 2.578425 4.017241 2.438044 3.763720 11 12 13 14 15 11 H 0.000000 12 H 4.134715 0.000000 13 H 2.578425 3.763720 0.000000 14 H 2.485484 2.567386 1.802039 0.000000 15 H 3.763720 3.059655 4.134715 3.994116 0.000000 16 H 4.252669 2.485484 4.973276 4.134715 1.802039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.986674 -1.206575 2 6 0 -0.626157 1.280326 0.000000 3 6 0 0.000000 0.986674 1.206575 4 6 0 0.000000 -0.986674 -1.206575 5 6 0 0.626157 -1.280326 0.000000 6 6 0 0.000000 -0.986674 1.206575 7 1 0 -0.524645 1.177632 -2.126335 8 1 0 -1.694767 1.409091 0.000000 9 1 0 1.694767 -1.409091 0.000000 10 1 0 -1.066207 -1.097076 1.283693 11 1 0 0.524645 -1.177632 2.126335 12 1 0 1.066207 1.097076 -1.283693 13 1 0 -0.524645 1.177632 2.126335 14 1 0 1.066207 1.097076 1.283693 15 1 0 -1.066207 -1.097076 -1.283693 16 1 0 0.524645 -1.177632 -2.126335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923079 4.1626778 2.5161161 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1128662917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.28D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001133 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618603569 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804377 0.000581490 -0.001609621 2 6 0.001069956 -0.000695914 -0.003416819 3 6 0.001259013 0.000220314 -0.001393692 4 6 -0.001259013 -0.000220314 0.001393692 5 6 -0.001069956 0.000695914 0.003416819 6 6 -0.000804377 -0.000581490 0.001609621 7 1 0.000458727 -0.000180036 -0.001314366 8 1 0.000253553 0.000332385 0.000022113 9 1 -0.000253553 -0.000332385 -0.000022113 10 1 -0.000142133 0.001006692 0.002490405 11 1 -0.000458727 0.000180036 0.001314366 12 1 0.000142133 -0.001006692 -0.002490405 13 1 0.000482966 -0.000199292 -0.001302854 14 1 0.000401665 -0.001212871 -0.002367141 15 1 -0.000401665 0.001212871 0.002367141 16 1 -0.000482966 0.000199292 0.001302854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416819 RMS 0.001275464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007813201 RMS 0.002220676 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00228 0.00542 0.00803 0.01404 0.02106 Eigenvalues --- 0.02108 0.02189 0.02217 0.02304 0.02917 Eigenvalues --- 0.03041 0.03655 0.03700 0.05416 0.06399 Eigenvalues --- 0.07127 0.08518 0.09026 0.10954 0.11119 Eigenvalues --- 0.11972 0.12598 0.13272 0.14966 0.14985 Eigenvalues --- 0.15632 0.18159 0.30222 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36079 Eigenvalues --- 0.36120 0.36369 0.36390 0.43315 0.45565 Eigenvalues --- 0.45565 0.457241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D41 1 0.31008 0.31008 0.23725 0.23725 -0.23725 D21 D33 D38 D5 D18 1 -0.23725 0.20997 -0.20997 0.20997 -0.20997 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9702 Tangent TS vect // Eig F Eigenval 1 R1 0.03238 -0.00516 0.00000 0.01404 2 R2 -0.65958 0.63363 0.00000 0.00542 3 R3 0.00172 0.00000 0.00000 0.00803 4 R4 0.00143 0.00000 -0.00036 -0.00228 5 R5 -0.03238 0.00516 0.00000 0.02106 6 R6 0.00000 0.00000 0.00000 0.02108 7 R7 0.65958 -0.63363 0.00000 0.02189 8 R8 -0.00172 0.00000 -0.00027 0.02217 9 R9 -0.00143 0.00000 0.00000 0.02304 10 R10 -0.03238 0.00516 -0.00065 0.02917 11 R11 -0.00143 0.00000 0.00000 0.03041 12 R12 -0.00172 0.00000 0.00000 0.03655 13 R13 0.03238 -0.00516 0.00000 0.03700 14 R14 0.00000 0.00000 0.00080 0.05416 15 R15 0.00143 0.00000 0.00000 0.06399 16 R16 0.00172 0.00000 0.00367 0.07127 17 A1 0.07223 -0.07354 0.00000 0.08518 18 A2 -0.00209 -0.02113 0.00000 0.09026 19 A3 -0.01393 0.00061 0.00433 0.10954 20 A4 -0.01625 0.02424 0.00000 0.11119 21 A5 0.00837 0.01538 0.00000 0.11972 22 A6 -0.01571 0.01987 0.00000 0.12598 23 A7 0.00000 0.00000 0.00338 0.13272 24 A8 0.00903 0.00107 0.00000 0.14966 25 A9 -0.00903 -0.00107 0.00000 0.14985 26 A10 -0.07223 0.07354 0.00000 0.15632 27 A11 0.00209 0.02113 0.00000 0.18159 28 A12 0.01393 -0.00061 -0.01361 0.30222 29 A13 0.01625 -0.02424 0.00000 0.36030 30 A14 -0.00837 -0.01538 0.00000 0.36030 31 A15 0.01571 -0.01987 0.00000 0.36030 32 A16 -0.07223 0.07354 0.00000 0.36058 33 A17 -0.00837 -0.01538 0.00000 0.36058 34 A18 0.01625 -0.02424 0.00000 0.36058 35 A19 0.01393 -0.00061 0.00030 0.36079 36 A20 0.00209 0.02113 -0.00041 0.36120 37 A21 0.01571 -0.01987 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00068 0.36390 39 A23 -0.00903 -0.00107 0.00000 0.43315 40 A24 0.00903 0.00107 0.00000 0.45565 41 A25 0.07223 -0.07354 0.00000 0.45565 42 A26 0.00837 0.01538 -0.01425 0.45724 43 A27 -0.01625 0.02424 0.000001000.00000 44 A28 -0.01393 0.00061 0.000001000.00000 45 A29 -0.00209 -0.02113 0.000001000.00000 46 A30 -0.01571 0.01987 0.000001000.00000 47 D1 0.06108 -0.05622 0.000001000.00000 48 D2 0.06292 -0.05600 0.000001000.00000 49 D3 0.05341 -0.03104 0.000001000.00000 50 D4 0.05525 -0.03082 0.000001000.00000 51 D5 -0.01111 -0.02588 0.000001000.00000 52 D6 -0.00927 -0.02566 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03922 -0.00755 0.000001000.00000 55 D9 0.08755 -0.13132 0.000001000.00000 56 D10 -0.08755 0.13132 0.000001000.00000 57 D11 -0.04833 0.12376 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03922 0.00755 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04833 -0.12376 0.000001000.00000 62 D16 0.06108 -0.05622 0.000001000.00000 63 D17 0.05341 -0.03104 0.000001000.00000 64 D18 -0.01111 -0.02588 0.000001000.00000 65 D19 0.06292 -0.05600 0.000001000.00000 66 D20 0.05525 -0.03082 0.000001000.00000 67 D21 -0.00927 -0.02566 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03922 -0.00755 0.000001000.00000 70 D24 0.08755 -0.13132 0.000001000.00000 71 D25 -0.08755 0.13132 0.000001000.00000 72 D26 -0.04833 0.12376 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03922 0.00755 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04833 -0.12376 0.000001000.00000 77 D31 -0.06108 0.05622 0.000001000.00000 78 D32 -0.06292 0.05600 0.000001000.00000 79 D33 0.01111 0.02588 0.000001000.00000 80 D34 0.00927 0.02566 0.000001000.00000 81 D35 -0.05341 0.03104 0.000001000.00000 82 D36 -0.05525 0.03082 0.000001000.00000 83 D37 -0.06108 0.05622 0.000001000.00000 84 D38 0.01111 0.02588 0.000001000.00000 85 D39 -0.05341 0.03104 0.000001000.00000 86 D40 -0.06292 0.05600 0.000001000.00000 87 D41 0.00927 0.02566 0.000001000.00000 88 D42 -0.05525 0.03082 0.000001000.00000 RFO step: Lambda0=1.403885911D-02 Lambda=-1.38219023D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.04702206 RMS(Int)= 0.00264404 Iteration 2 RMS(Cart)= 0.00265995 RMS(Int)= 0.00166570 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00166570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00166570 ClnCor: largest displacement from symmetrization is 1.22D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62810 -0.00372 0.00000 -0.00595 -0.00555 2.62255 R2 5.89079 0.00781 0.00000 -0.13691 -0.13728 5.75352 R3 2.03326 0.00014 0.00000 0.00309 0.00309 2.03634 R4 2.03085 -0.00037 0.00000 0.00172 0.00172 2.03256 R5 2.62810 -0.00372 0.00000 -0.00595 -0.00555 2.62255 R6 2.03399 -0.00042 0.00000 -0.00284 -0.00284 2.03114 R7 5.89079 0.00781 0.00000 -0.13691 -0.13728 5.75352 R8 2.03326 0.00014 0.00000 0.00309 0.00309 2.03634 R9 2.03085 -0.00037 0.00000 0.00172 0.00172 2.03256 R10 2.62810 -0.00372 0.00000 -0.00595 -0.00555 2.62255 R11 2.03085 -0.00037 0.00000 0.00172 0.00172 2.03256 R12 2.03326 0.00014 0.00000 0.00309 0.00309 2.03634 R13 2.62810 -0.00372 0.00000 -0.00595 -0.00555 2.62255 R14 2.03399 -0.00042 0.00000 -0.00284 -0.00284 2.03114 R15 2.03085 -0.00037 0.00000 0.00172 0.00172 2.03256 R16 2.03326 0.00014 0.00000 0.00309 0.00309 2.03634 A1 1.00279 0.00454 0.00000 0.03730 0.03842 1.04122 A2 2.07673 -0.00248 0.00000 -0.01583 -0.01931 2.05742 A3 2.07974 -0.00029 0.00000 -0.03375 -0.03679 2.04295 A4 2.45608 -0.00103 0.00000 0.06949 0.06912 2.52520 A5 1.69167 0.00022 0.00000 0.01583 0.01574 1.70742 A6 1.98689 0.00054 0.00000 -0.03402 -0.03925 1.94764 A7 2.10065 -0.00275 0.00000 -0.06687 -0.06608 2.03457 A8 2.06265 0.00151 0.00000 0.03598 0.03571 2.09836 A9 2.06265 0.00151 0.00000 0.03598 0.03571 2.09836 A10 1.00279 0.00454 0.00000 0.03730 0.03842 1.04122 A11 2.07673 -0.00248 0.00000 -0.01583 -0.01931 2.05742 A12 2.07974 -0.00029 0.00000 -0.03375 -0.03679 2.04295 A13 2.45608 -0.00103 0.00000 0.06949 0.06912 2.52520 A14 1.69167 0.00022 0.00000 0.01583 0.01574 1.70742 A15 1.98689 0.00054 0.00000 -0.03402 -0.03925 1.94764 A16 1.00279 0.00454 0.00000 0.03730 0.03842 1.04122 A17 1.69167 0.00022 0.00000 0.01583 0.01574 1.70742 A18 2.45608 -0.00103 0.00000 0.06949 0.06912 2.52520 A19 2.07974 -0.00029 0.00000 -0.03375 -0.03679 2.04295 A20 2.07673 -0.00248 0.00000 -0.01583 -0.01931 2.05742 A21 1.98689 0.00054 0.00000 -0.03402 -0.03925 1.94764 A22 2.10065 -0.00275 0.00000 -0.06687 -0.06608 2.03457 A23 2.06265 0.00151 0.00000 0.03598 0.03571 2.09836 A24 2.06265 0.00151 0.00000 0.03598 0.03571 2.09836 A25 1.00279 0.00454 0.00000 0.03730 0.03842 1.04122 A26 1.69167 0.00022 0.00000 0.01583 0.01574 1.70742 A27 2.45608 -0.00103 0.00000 0.06949 0.06912 2.52520 A28 2.07974 -0.00029 0.00000 -0.03375 -0.03679 2.04295 A29 2.07673 -0.00248 0.00000 -0.01583 -0.01931 2.05742 A30 1.98689 0.00054 0.00000 -0.03402 -0.03925 1.94764 D1 0.74763 0.00236 0.00000 -0.04345 -0.04348 0.70414 D2 -2.03066 0.00119 0.00000 -0.06698 -0.06717 -2.09784 D3 3.08857 0.00269 0.00000 0.05093 0.04963 3.13820 D4 0.31029 0.00152 0.00000 0.02740 0.02594 0.33622 D5 -0.62970 -0.00131 0.00000 -0.11671 -0.11493 -0.74462 D6 2.87520 -0.00248 0.00000 -0.14024 -0.13862 2.73658 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04171 0.00155 0.00000 0.06004 0.06067 1.10238 D9 -1.44265 0.00163 0.00000 -0.01699 -0.01680 -1.45945 D10 1.44265 -0.00163 0.00000 0.01699 0.01680 1.45945 D11 -0.65724 -0.00007 0.00000 0.07703 0.07747 -0.57977 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.04171 -0.00155 0.00000 -0.06004 -0.06067 -1.10238 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65724 0.00007 0.00000 -0.07703 -0.07747 0.57977 D16 -0.74763 -0.00236 0.00000 0.04345 0.04348 -0.70414 D17 -3.08857 -0.00269 0.00000 -0.05093 -0.04963 -3.13820 D18 0.62970 0.00131 0.00000 0.11671 0.11493 0.74462 D19 2.03066 -0.00119 0.00000 0.06698 0.06717 2.09784 D20 -0.31029 -0.00152 0.00000 -0.02740 -0.02594 -0.33622 D21 -2.87520 0.00248 0.00000 0.14024 0.13862 -2.73658 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04171 -0.00155 0.00000 -0.06004 -0.06067 -1.10238 D24 1.44265 -0.00163 0.00000 0.01699 0.01680 1.45945 D25 -1.44265 0.00163 0.00000 -0.01699 -0.01680 -1.45945 D26 0.65724 0.00007 0.00000 -0.07703 -0.07747 0.57977 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04171 0.00155 0.00000 0.06004 0.06067 1.10238 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.65724 -0.00007 0.00000 0.07703 0.07747 -0.57977 D31 0.74763 0.00236 0.00000 -0.04345 -0.04348 0.70414 D32 -2.03066 0.00119 0.00000 -0.06698 -0.06717 -2.09784 D33 -0.62970 -0.00131 0.00000 -0.11671 -0.11493 -0.74462 D34 2.87520 -0.00248 0.00000 -0.14024 -0.13862 2.73658 D35 3.08857 0.00269 0.00000 0.05093 0.04963 3.13820 D36 0.31029 0.00152 0.00000 0.02740 0.02594 0.33622 D37 -0.74763 -0.00236 0.00000 0.04345 0.04348 -0.70414 D38 0.62970 0.00131 0.00000 0.11671 0.11493 0.74462 D39 -3.08857 -0.00269 0.00000 -0.05093 -0.04963 -3.13820 D40 2.03066 -0.00119 0.00000 0.06698 0.06717 2.09784 D41 -2.87520 0.00248 0.00000 0.14024 0.13862 -2.73658 D42 -0.31029 -0.00152 0.00000 -0.02740 -0.02594 -0.33622 Item Value Threshold Converged? Maximum Force 0.007813 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.139682 0.001800 NO RMS Displacement 0.046890 0.001200 NO Predicted change in Energy=-1.131399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106285 -0.924530 -0.488691 2 6 0 -0.083198 -0.819679 -1.195873 3 6 0 -0.626535 0.452069 -1.311690 4 6 0 0.626535 -0.452069 1.311690 5 6 0 0.083198 0.819679 1.195873 6 6 0 -1.106285 0.924530 0.488691 7 1 0 1.545170 -1.903004 -0.383058 8 1 0 -0.698390 -1.687176 -1.351619 9 1 0 0.698390 1.687176 1.351619 10 1 0 -1.853545 0.173492 0.674248 11 1 0 -1.545170 1.903004 0.383058 12 1 0 1.853545 -0.173492 -0.674248 13 1 0 -1.551779 0.557295 -1.853945 14 1 0 0.053417 1.256579 -1.529214 15 1 0 -0.053417 -1.256579 1.529214 16 1 0 1.551779 -0.557295 1.853945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387794 0.000000 3 C 2.361148 1.387794 0.000000 4 C 1.922173 2.631868 3.044630 0.000000 5 C 2.631868 2.904415 2.631868 1.387794 0.000000 6 C 3.044630 2.631868 1.922173 2.361148 1.387794 7 H 1.077585 2.117982 3.335421 2.412731 3.470358 8 H 2.140824 1.074835 2.140824 3.220890 3.658540 9 H 3.220890 3.658540 3.220890 2.140824 1.074835 10 H 3.364324 2.760048 2.350980 2.635992 2.107279 11 H 3.973049 3.470358 2.412731 3.335421 2.117982 12 H 1.075587 2.107279 2.635992 2.350980 2.760048 13 H 3.335421 2.117982 1.077585 3.973049 3.470358 14 H 2.635992 2.107279 1.075587 3.364324 2.760048 15 H 2.350980 2.760048 3.364324 1.075587 2.107279 16 H 2.412731 3.470358 3.973049 1.077585 2.117982 6 7 8 9 10 6 C 0.000000 7 H 3.973049 0.000000 8 H 3.220890 2.453214 0.000000 9 H 2.140824 4.076216 4.543649 0.000000 10 H 1.075587 4.120800 2.983388 3.043427 0.000000 11 H 1.077585 4.962141 4.076216 2.453214 1.780759 12 H 3.364324 1.780759 3.043427 2.983388 3.959969 13 H 2.412731 4.219915 2.453214 4.076216 2.574904 14 H 2.350980 3.677223 3.043427 2.983388 3.108830 15 H 2.635992 2.574904 2.983388 3.043427 2.452861 16 H 3.335421 2.610586 4.076216 2.453214 3.677223 11 12 13 14 15 11 H 0.000000 12 H 4.120800 0.000000 13 H 2.610586 3.677223 0.000000 14 H 2.574904 2.452861 1.780759 0.000000 15 H 3.677223 3.108830 4.120800 3.959969 0.000000 16 H 4.219915 2.574904 4.962141 4.120800 1.780759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.961087 -1.180574 2 6 0 -0.645605 1.300808 0.000000 3 6 0 0.000000 0.961087 1.180574 4 6 0 0.000000 -0.961087 -1.180574 5 6 0 0.645605 -1.300808 0.000000 6 6 0 0.000000 -0.961087 1.180574 7 1 0 -0.484131 1.212191 -2.109957 8 1 0 -1.700600 1.506368 0.000000 9 1 0 1.700600 -1.506368 0.000000 10 1 0 -1.060147 -1.136791 1.226431 11 1 0 0.484131 -1.212191 2.109957 12 1 0 1.060147 1.136791 -1.226431 13 1 0 -0.484131 1.212191 2.109957 14 1 0 1.060147 1.136791 1.226431 15 1 0 -1.060147 -1.136791 -1.226431 16 1 0 0.484131 -1.212191 -2.109957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7622812 4.1437124 2.5567655 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4658653289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.27D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001597 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614450336 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014925884 -0.010956243 -0.007036726 2 6 -0.000154068 0.000967156 0.001942117 3 6 -0.006927795 0.006404909 -0.017416073 4 6 0.006927795 -0.006404909 0.017416073 5 6 0.000154068 -0.000967156 -0.001942117 6 6 -0.014925884 0.010956243 0.007036726 7 1 -0.000599149 -0.000769299 0.003187566 8 1 -0.001188086 0.000793812 0.003829291 9 1 0.001188086 -0.000793812 -0.003829291 10 1 0.000517766 -0.001790674 -0.003940852 11 1 0.000599149 0.000769299 -0.003187566 12 1 -0.000517766 0.001790674 0.003940852 13 1 -0.002242858 0.000536509 0.002406891 14 1 -0.000443840 0.001731945 0.003975963 15 1 0.000443840 -0.001731945 -0.003975963 16 1 0.002242858 -0.000536509 -0.002406891 ------------------------------------------------------------------- Cartesian Forces: Max 0.017416073 RMS 0.006008127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007037875 RMS 0.003014012 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 --- 0.00536 0.00780 0.01350 0.01650 0.01874 Eigenvalues --- 0.01875 0.02182 0.02259 0.02270 0.02779 Eigenvalues --- 0.03258 0.03835 0.03899 0.05874 0.06589 Eigenvalues --- 0.07253 0.08192 0.08893 0.10855 0.10971 Eigenvalues --- 0.11679 0.12336 0.13091 0.14944 0.14961 Eigenvalues --- 0.16464 0.18174 0.31026 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36084 Eigenvalues --- 0.36122 0.36369 0.36392 0.43117 0.45565 Eigenvalues --- 0.45565 0.475821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D30 D11 D26 1 0.29138 0.29138 0.23707 0.23707 0.23707 D15 D24 D10 D25 D9 1 0.23707 0.23482 0.23482 0.23482 0.23482 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9240 Tangent TS vect // Eig F Eigenval 1 R1 0.03107 -0.00470 0.00000 0.01350 2 R2 -0.65765 0.58897 0.00000 0.00780 3 R3 0.00172 0.00000 0.00000 0.00536 4 R4 0.00143 0.00000 0.00792 0.01650 5 R5 -0.03107 0.00470 0.00000 0.01874 6 R6 0.00000 0.00000 0.00000 0.01875 7 R7 0.65765 -0.58897 0.00000 0.02182 8 R8 -0.00172 0.00000 -0.00279 0.02259 9 R9 -0.00143 0.00000 0.00000 0.02270 10 R10 -0.03107 0.00470 0.00544 0.02779 11 R11 -0.00143 0.00000 0.00000 0.03258 12 R12 -0.00172 0.00000 0.00000 0.03835 13 R13 0.03107 -0.00470 0.00000 0.03899 14 R14 0.00000 0.00000 0.01372 0.05874 15 R15 0.00143 0.00000 0.00000 0.06589 16 R16 0.00172 0.00000 0.00034 0.07253 17 A1 0.07280 -0.06935 0.00000 0.08192 18 A2 -0.00820 -0.03536 0.00000 0.08893 19 A3 -0.01876 -0.00586 0.00000 0.10855 20 A4 -0.01593 0.02720 0.00769 0.10971 21 A5 0.01235 0.01822 0.00000 0.11679 22 A6 -0.01602 0.02030 0.00000 0.12336 23 A7 0.00000 0.00000 0.00209 0.13091 24 A8 0.00886 0.00114 0.00000 0.14944 25 A9 -0.00886 -0.00114 0.00000 0.14961 26 A10 -0.07280 0.06935 0.00000 0.16464 27 A11 0.00820 0.03536 0.00000 0.18174 28 A12 0.01876 0.00586 0.00832 0.31026 29 A13 0.01593 -0.02720 0.00000 0.36030 30 A14 -0.01235 -0.01822 0.00000 0.36030 31 A15 0.01602 -0.02030 0.00000 0.36030 32 A16 -0.07280 0.06935 0.00000 0.36058 33 A17 -0.01235 -0.01822 0.00000 0.36058 34 A18 0.01593 -0.02720 0.00000 0.36058 35 A19 0.01876 0.00586 0.00133 0.36084 36 A20 0.00820 0.03536 -0.00085 0.36122 37 A21 0.01602 -0.02030 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00114 0.36392 39 A23 -0.00886 -0.00114 0.00000 0.43117 40 A24 0.00886 0.00114 0.00000 0.45565 41 A25 0.07280 -0.06935 0.00000 0.45565 42 A26 0.01235 0.01822 0.01935 0.47582 43 A27 -0.01593 0.02720 0.000001000.00000 44 A28 -0.01876 -0.00586 0.000001000.00000 45 A29 -0.00820 -0.03536 0.000001000.00000 46 A30 -0.01602 0.02030 0.000001000.00000 47 D1 0.06090 -0.05247 0.000001000.00000 48 D2 0.06272 -0.05224 0.000001000.00000 49 D3 0.05407 -0.01977 0.000001000.00000 50 D4 0.05589 -0.01954 0.000001000.00000 51 D5 -0.01006 -0.03929 0.000001000.00000 52 D6 -0.00823 -0.03905 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03948 0.00767 0.000001000.00000 55 D9 0.09088 -0.16871 0.000001000.00000 56 D10 -0.09088 0.16871 0.000001000.00000 57 D11 -0.05140 0.17638 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03948 -0.00767 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05140 -0.17638 0.000001000.00000 62 D16 0.06090 -0.05247 0.000001000.00000 63 D17 0.05407 -0.01977 0.000001000.00000 64 D18 -0.01006 -0.03929 0.000001000.00000 65 D19 0.06272 -0.05224 0.000001000.00000 66 D20 0.05589 -0.01954 0.000001000.00000 67 D21 -0.00823 -0.03905 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03948 0.00767 0.000001000.00000 70 D24 0.09088 -0.16871 0.000001000.00000 71 D25 -0.09088 0.16871 0.000001000.00000 72 D26 -0.05140 0.17638 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03948 -0.00767 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.05140 -0.17638 0.000001000.00000 77 D31 -0.06090 0.05247 0.000001000.00000 78 D32 -0.06272 0.05224 0.000001000.00000 79 D33 0.01006 0.03929 0.000001000.00000 80 D34 0.00823 0.03905 0.000001000.00000 81 D35 -0.05407 0.01977 0.000001000.00000 82 D36 -0.05589 0.01954 0.000001000.00000 83 D37 -0.06090 0.05247 0.000001000.00000 84 D38 0.01006 0.03929 0.000001000.00000 85 D39 -0.05407 0.01977 0.000001000.00000 86 D40 -0.06272 0.05224 0.000001000.00000 87 D41 0.00823 0.03905 0.000001000.00000 88 D42 -0.05589 0.01954 0.000001000.00000 RFO step: Lambda0=1.349513773D-02 Lambda=-7.99963250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03391702 RMS(Int)= 0.00136807 Iteration 2 RMS(Cart)= 0.00161417 RMS(Int)= 0.00081091 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00081091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081091 ClnCor: largest displacement from symmetrization is 3.32D-05 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62255 0.00691 0.00000 0.00647 0.00678 2.62933 R2 5.75352 0.00704 0.00000 0.15746 0.15718 5.91070 R3 2.03634 0.00077 0.00000 -0.00173 -0.00173 2.03461 R4 2.03256 0.00021 0.00000 -0.00189 -0.00189 2.03067 R5 2.62255 0.00691 0.00000 0.00647 0.00678 2.62933 R6 2.03114 -0.00052 0.00000 0.00131 0.00131 2.03245 R7 5.75352 0.00704 0.00000 0.15752 0.15718 5.91070 R8 2.03634 0.00077 0.00000 -0.00173 -0.00173 2.03461 R9 2.03256 0.00021 0.00000 -0.00189 -0.00189 2.03067 R10 2.62255 0.00691 0.00000 0.00647 0.00678 2.62933 R11 2.03256 0.00021 0.00000 -0.00189 -0.00189 2.03067 R12 2.03634 0.00077 0.00000 -0.00173 -0.00173 2.03461 R13 2.62255 0.00691 0.00000 0.00647 0.00678 2.62933 R14 2.03114 -0.00052 0.00000 0.00131 0.00131 2.03245 R15 2.03256 0.00021 0.00000 -0.00189 -0.00189 2.03067 R16 2.03634 0.00077 0.00000 -0.00173 -0.00173 2.03461 A1 1.04122 -0.00599 0.00000 -0.02989 -0.02927 1.01195 A2 2.05742 0.00364 0.00000 0.01583 0.01383 2.07125 A3 2.04295 0.00097 0.00000 0.02541 0.02403 2.06698 A4 2.52520 -0.00069 0.00000 -0.05629 -0.05630 2.46890 A5 1.70742 0.00049 0.00000 -0.00497 -0.00504 1.70237 A6 1.94764 -0.00002 0.00000 0.03391 0.03151 1.97915 A7 2.03457 0.00610 0.00000 0.05969 0.06028 2.09485 A8 2.09836 -0.00322 0.00000 -0.03058 -0.03077 2.06759 A9 2.09836 -0.00322 0.00000 -0.03058 -0.03077 2.06759 A10 1.04122 -0.00599 0.00000 -0.02989 -0.02927 1.01195 A11 2.05742 0.00364 0.00000 0.01583 0.01383 2.07125 A12 2.04295 0.00097 0.00000 0.02541 0.02403 2.06698 A13 2.52520 -0.00069 0.00000 -0.05629 -0.05630 2.46890 A14 1.70742 0.00049 0.00000 -0.00497 -0.00504 1.70237 A15 1.94764 -0.00002 0.00000 0.03391 0.03151 1.97915 A16 1.04122 -0.00599 0.00000 -0.02989 -0.02927 1.01195 A17 1.70742 0.00049 0.00000 -0.00497 -0.00504 1.70237 A18 2.52520 -0.00069 0.00000 -0.05629 -0.05630 2.46890 A19 2.04295 0.00097 0.00000 0.02541 0.02403 2.06698 A20 2.05742 0.00364 0.00000 0.01583 0.01383 2.07125 A21 1.94764 -0.00002 0.00000 0.03391 0.03151 1.97915 A22 2.03457 0.00610 0.00000 0.05969 0.06028 2.09485 A23 2.09836 -0.00322 0.00000 -0.03058 -0.03077 2.06759 A24 2.09836 -0.00322 0.00000 -0.03058 -0.03077 2.06759 A25 1.04122 -0.00599 0.00000 -0.02989 -0.02927 1.01195 A26 1.70742 0.00049 0.00000 -0.00497 -0.00504 1.70237 A27 2.52520 -0.00069 0.00000 -0.05629 -0.05630 2.46890 A28 2.04295 0.00097 0.00000 0.02541 0.02403 2.06698 A29 2.05742 0.00364 0.00000 0.01583 0.01383 2.07125 A30 1.94764 -0.00002 0.00000 0.03391 0.03151 1.97915 D1 0.70414 -0.00091 0.00000 0.04131 0.04138 0.74553 D2 -2.09784 0.00074 0.00000 0.05138 0.05133 -2.04651 D3 3.13820 -0.00351 0.00000 -0.03266 -0.03318 3.10502 D4 0.33622 -0.00187 0.00000 -0.02259 -0.02324 0.31299 D5 -0.74462 0.00260 0.00000 0.08187 0.08265 -0.66197 D6 2.73658 0.00425 0.00000 0.09194 0.09260 2.82918 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10238 -0.00170 0.00000 -0.03683 -0.03638 1.06600 D9 -1.45945 -0.00133 0.00000 0.01200 0.01223 -1.44722 D10 1.45945 0.00133 0.00000 -0.01200 -0.01223 1.44722 D11 -0.57977 -0.00037 0.00000 -0.04883 -0.04861 -0.62838 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.10238 0.00170 0.00000 0.03683 0.03638 -1.06600 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.57977 0.00037 0.00000 0.04883 0.04861 0.62838 D16 -0.70414 0.00091 0.00000 -0.04131 -0.04138 -0.74553 D17 -3.13820 0.00351 0.00000 0.03266 0.03318 -3.10502 D18 0.74462 -0.00260 0.00000 -0.08187 -0.08265 0.66197 D19 2.09784 -0.00074 0.00000 -0.05137 -0.05133 2.04651 D20 -0.33622 0.00187 0.00000 0.02259 0.02324 -0.31299 D21 -2.73658 -0.00425 0.00000 -0.09193 -0.09260 -2.82918 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.10238 0.00170 0.00000 0.03683 0.03638 -1.06600 D24 1.45945 0.00133 0.00000 -0.01199 -0.01223 1.44722 D25 -1.45945 -0.00133 0.00000 0.01199 0.01223 -1.44722 D26 0.57977 0.00037 0.00000 0.04882 0.04861 0.62838 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.10238 -0.00170 0.00000 -0.03683 -0.03638 1.06600 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.57977 -0.00037 0.00000 -0.04882 -0.04861 -0.62838 D31 0.70414 -0.00091 0.00000 0.04131 0.04138 0.74553 D32 -2.09784 0.00074 0.00000 0.05137 0.05133 -2.04651 D33 -0.74462 0.00260 0.00000 0.08187 0.08265 -0.66197 D34 2.73658 0.00425 0.00000 0.09193 0.09260 2.82918 D35 3.13820 -0.00351 0.00000 -0.03266 -0.03318 3.10502 D36 0.33622 -0.00187 0.00000 -0.02259 -0.02324 0.31299 D37 -0.70414 0.00091 0.00000 -0.04131 -0.04138 -0.74553 D38 0.74462 -0.00260 0.00000 -0.08187 -0.08265 0.66197 D39 -3.13820 0.00351 0.00000 0.03266 0.03318 -3.10502 D40 2.09784 -0.00074 0.00000 -0.05138 -0.05133 2.04651 D41 -2.73658 -0.00425 0.00000 -0.09194 -0.09260 -2.82918 D42 -0.33622 0.00187 0.00000 0.02259 0.02324 -0.31299 Item Value Threshold Converged? Maximum Force 0.007038 0.000450 NO RMS Force 0.003014 0.000300 NO Maximum Displacement 0.080593 0.001800 NO RMS Displacement 0.034321 0.001200 NO Predicted change in Energy=-4.738663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138479 -0.941115 -0.513772 2 6 0 -0.064735 -0.797450 -1.197565 3 6 0 -0.630381 0.464115 -1.353887 4 6 0 0.630381 -0.464115 1.353887 5 6 0 0.064735 0.797450 1.197565 6 6 0 -1.138479 0.941115 0.513772 7 1 0 1.539358 -1.930813 -0.375910 8 1 0 -0.697208 -1.660191 -1.308971 9 1 0 0.697208 1.660191 1.308971 10 1 0 -1.894588 0.188951 0.645238 11 1 0 -1.539358 1.930813 0.375910 12 1 0 1.894588 -0.188951 -0.645238 13 1 0 -1.578785 0.546324 -1.856863 14 1 0 0.022178 1.298542 -1.534534 15 1 0 -0.022178 -1.298542 1.534534 16 1 0 1.578785 -0.546324 1.856863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391379 0.000000 3 C 2.410254 1.391379 0.000000 4 C 1.993450 2.665372 3.127806 0.000000 5 C 2.665372 2.880472 2.665372 1.391379 0.000000 6 C 3.127806 2.665372 1.993450 2.410254 1.391379 7 H 1.076668 2.129025 3.376372 2.443285 3.477608 8 H 2.125831 1.075526 2.125831 3.206852 3.592114 9 H 3.206852 3.592114 3.206852 2.125831 1.075526 10 H 3.438000 2.777998 2.381268 2.702618 2.124684 11 H 4.026204 3.477608 2.443285 3.376372 2.129025 12 H 1.074586 2.124684 2.702618 2.381268 2.777998 13 H 3.376372 2.129025 1.076668 4.026204 3.477608 14 H 2.702618 2.124684 1.074586 3.438000 2.777998 15 H 2.381268 2.777998 3.438000 1.074586 2.124684 16 H 2.443285 3.477608 4.026204 1.076668 2.129025 6 7 8 9 10 6 C 0.000000 7 H 4.026204 0.000000 8 H 3.206852 2.438457 0.000000 9 H 2.125831 4.055040 4.452297 0.000000 10 H 1.074586 4.162707 2.944822 3.053276 0.000000 11 H 1.076668 4.995587 4.055040 2.438457 1.798002 12 H 3.438000 1.798002 3.053276 2.944822 4.020696 13 H 2.443285 4.248794 2.438457 4.055040 2.547147 14 H 2.381268 3.751398 3.053276 2.944822 3.107506 15 H 2.702618 2.547147 2.944822 3.053276 2.551353 16 H 3.376372 2.627478 4.055040 2.438457 3.751398 11 12 13 14 15 11 H 0.000000 12 H 4.162707 0.000000 13 H 2.627478 3.751398 0.000000 14 H 2.547147 2.551353 1.798002 0.000000 15 H 3.751398 3.107506 4.162707 4.020696 0.000000 16 H 4.248794 2.547147 4.995587 4.162707 1.798002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.996725 -1.205127 2 6 0 -0.627576 1.296313 0.000000 3 6 0 0.000000 0.996725 1.205127 4 6 0 0.000000 -0.996725 -1.205127 5 6 0 0.627576 -1.296313 0.000000 6 6 0 0.000000 -0.996725 1.205127 7 1 0 -0.519738 1.206558 -2.124397 8 1 0 -1.692646 1.445922 0.000000 9 1 0 1.692646 -1.445922 0.000000 10 1 0 -1.063619 -1.132635 1.275676 11 1 0 0.519738 -1.206558 2.124397 12 1 0 1.063619 1.132635 -1.275676 13 1 0 -0.519738 1.206558 2.124397 14 1 0 1.063619 1.132635 1.275676 15 1 0 -1.063619 -1.132635 -1.275676 16 1 0 0.519738 -1.206558 -2.124397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6037617 4.0707890 2.4858300 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1847641931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000570 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619082476 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052678 -0.001246166 -0.002824863 2 6 0.000249187 0.000504986 0.000320009 3 6 0.000297565 -0.000646284 -0.003183502 4 6 -0.000297565 0.000646284 0.003183502 5 6 -0.000249187 -0.000504986 -0.000320009 6 6 -0.001052678 0.001246166 0.002824863 7 1 -0.000188551 0.000108590 0.000400319 8 1 -0.000473012 0.000123252 0.001202084 9 1 0.000473012 -0.000123252 -0.001202084 10 1 0.000115787 -0.000397377 -0.001167666 11 1 0.000188551 -0.000108590 -0.000400319 12 1 -0.000115787 0.000397377 0.001167666 13 1 -0.000097327 0.000036119 0.000443646 14 1 -0.000248394 0.000502724 0.001104684 15 1 0.000248394 -0.000502724 -0.001104684 16 1 0.000097327 -0.000036119 -0.000443646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183502 RMS 0.001058103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932787 RMS 0.000373130 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00807 0.01399 0.01717 0.02052 Eigenvalues --- 0.02054 0.02182 0.02302 0.02409 0.02816 Eigenvalues --- 0.03097 0.03711 0.03783 0.05993 0.06441 Eigenvalues --- 0.07343 0.08469 0.09030 0.10936 0.11031 Eigenvalues --- 0.11878 0.12516 0.13165 0.15020 0.15035 Eigenvalues --- 0.15708 0.18159 0.31023 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36086 Eigenvalues --- 0.36131 0.36369 0.36397 0.43328 0.45565 Eigenvalues --- 0.45565 0.482481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D11 D30 D15 1 0.27405 0.27405 0.23285 0.23285 0.23285 D26 D24 D10 D25 D9 1 0.23285 0.23080 0.23080 0.23080 0.23080 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9592 Tangent TS vect // Eig F Eigenval 1 R1 0.03230 -0.00501 0.00000 0.01399 2 R2 -0.65914 0.62336 0.00000 0.00807 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 0.00255 0.01717 5 R5 -0.03230 0.00501 0.00000 0.02052 6 R6 0.00000 0.00000 0.00000 0.02054 7 R7 0.65914 -0.62336 0.00000 0.02182 8 R8 -0.00172 0.00000 0.00000 0.02302 9 R9 -0.00143 0.00000 -0.00098 0.02409 10 R10 -0.03230 0.00501 0.00078 0.02816 11 R11 -0.00143 0.00000 0.00000 0.03097 12 R12 -0.00172 0.00000 0.00000 0.03711 13 R13 0.03230 -0.00501 0.00000 0.03783 14 R14 0.00000 0.00000 0.00158 0.05993 15 R15 0.00143 0.00000 0.00000 0.06441 16 R16 0.00172 0.00000 -0.00067 0.07343 17 A1 0.07289 -0.07305 0.00000 0.08469 18 A2 -0.00358 -0.02493 0.00000 0.09030 19 A3 -0.01563 -0.00148 0.00044 0.10936 20 A4 -0.01612 0.02540 0.00000 0.11031 21 A5 0.00957 0.01647 0.00000 0.11878 22 A6 -0.01579 0.02012 0.00000 0.12516 23 A7 0.00000 0.00000 0.00015 0.13165 24 A8 0.00862 0.00105 0.00000 0.15020 25 A9 -0.00862 -0.00105 0.00000 0.15035 26 A10 -0.07289 0.07305 0.00000 0.15708 27 A11 0.00358 0.02493 0.00000 0.18159 28 A12 0.01563 0.00148 0.00096 0.31023 29 A13 0.01612 -0.02540 0.00000 0.36030 30 A14 -0.00957 -0.01647 0.00000 0.36030 31 A15 0.01579 -0.02012 0.00000 0.36030 32 A16 -0.07289 0.07305 0.00000 0.36058 33 A17 -0.00957 -0.01647 0.00000 0.36058 34 A18 0.01612 -0.02540 0.00000 0.36058 35 A19 0.01563 0.00148 -0.00001 0.36086 36 A20 0.00358 0.02493 -0.00022 0.36131 37 A21 0.01579 -0.02012 0.00000 0.36369 38 A22 0.00000 0.00000 0.00010 0.36397 39 A23 -0.00862 -0.00105 0.00000 0.43328 40 A24 0.00862 0.00105 0.00000 0.45565 41 A25 0.07289 -0.07305 0.00000 0.45565 42 A26 0.00957 0.01647 -0.00015 0.48248 43 A27 -0.01612 0.02540 0.000001000.00000 44 A28 -0.01563 -0.00148 0.000001000.00000 45 A29 -0.00358 -0.02493 0.000001000.00000 46 A30 -0.01579 0.02012 0.000001000.00000 47 D1 0.06088 -0.05519 0.000001000.00000 48 D2 0.06258 -0.05499 0.000001000.00000 49 D3 0.05360 -0.02731 0.000001000.00000 50 D4 0.05530 -0.02710 0.000001000.00000 51 D5 -0.01083 -0.03086 0.000001000.00000 52 D6 -0.00912 -0.03065 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03899 -0.00186 0.000001000.00000 55 D9 0.08820 -0.14049 0.000001000.00000 56 D10 -0.08820 0.14049 0.000001000.00000 57 D11 -0.04920 0.13864 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03899 0.00186 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04920 -0.13864 0.000001000.00000 62 D16 0.06088 -0.05519 0.000001000.00000 63 D17 0.05360 -0.02731 0.000001000.00000 64 D18 -0.01083 -0.03086 0.000001000.00000 65 D19 0.06258 -0.05499 0.000001000.00000 66 D20 0.05530 -0.02710 0.000001000.00000 67 D21 -0.00912 -0.03065 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03899 -0.00186 0.000001000.00000 70 D24 0.08820 -0.14049 0.000001000.00000 71 D25 -0.08820 0.14049 0.000001000.00000 72 D26 -0.04920 0.13864 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03899 0.00186 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04920 -0.13864 0.000001000.00000 77 D31 -0.06088 0.05519 0.000001000.00000 78 D32 -0.06258 0.05499 0.000001000.00000 79 D33 0.01083 0.03086 0.000001000.00000 80 D34 0.00912 0.03065 0.000001000.00000 81 D35 -0.05360 0.02731 0.000001000.00000 82 D36 -0.05530 0.02710 0.000001000.00000 83 D37 -0.06088 0.05519 0.000001000.00000 84 D38 0.01083 0.03086 0.000001000.00000 85 D39 -0.05360 0.02731 0.000001000.00000 86 D40 -0.06258 0.05499 0.000001000.00000 87 D41 0.00912 0.03065 0.000001000.00000 88 D42 -0.05530 0.02710 0.000001000.00000 RFO step: Lambda0=1.398753170D-02 Lambda=-4.80986038D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967343 RMS(Int)= 0.00018010 Iteration 2 RMS(Cart)= 0.00015707 RMS(Int)= 0.00009998 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009998 ClnCor: largest displacement from symmetrization is 2.52D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62933 -0.00030 0.00000 -0.00608 -0.00612 2.62321 R2 5.91070 0.00093 0.00000 0.02969 0.02972 5.94041 R3 2.03461 -0.00012 0.00000 -0.00162 -0.00162 2.03298 R4 2.03067 0.00005 0.00000 -0.00072 -0.00072 2.02995 R5 2.62933 -0.00030 0.00000 -0.00608 -0.00612 2.62321 R6 2.03245 0.00005 0.00000 0.00104 0.00104 2.03348 R7 5.91070 0.00093 0.00000 0.02969 0.02972 5.94041 R8 2.03461 -0.00012 0.00000 -0.00162 -0.00162 2.03298 R9 2.03067 0.00005 0.00000 -0.00072 -0.00072 2.02995 R10 2.62933 -0.00030 0.00000 -0.00608 -0.00612 2.62321 R11 2.03067 0.00005 0.00000 -0.00072 -0.00072 2.02995 R12 2.03461 -0.00012 0.00000 -0.00162 -0.00162 2.03298 R13 2.62933 -0.00030 0.00000 -0.00608 -0.00612 2.62321 R14 2.03245 0.00005 0.00000 0.00104 0.00104 2.03348 R15 2.03067 0.00005 0.00000 -0.00072 -0.00072 2.02995 R16 2.03461 -0.00012 0.00000 -0.00162 -0.00162 2.03298 A1 1.01195 -0.00021 0.00000 -0.00449 -0.00444 1.00751 A2 2.07125 -0.00001 0.00000 0.00217 0.00204 2.07329 A3 2.06698 0.00035 0.00000 0.01067 0.01051 2.07749 A4 2.46890 -0.00032 0.00000 -0.01734 -0.01738 2.45152 A5 1.70237 -0.00007 0.00000 -0.00469 -0.00473 1.69764 A6 1.97915 0.00016 0.00000 0.00854 0.00818 1.98733 A7 2.09485 0.00077 0.00000 0.00742 0.00736 2.10220 A8 2.06759 -0.00040 0.00000 -0.00457 -0.00455 2.06305 A9 2.06759 -0.00040 0.00000 -0.00457 -0.00455 2.06305 A10 1.01195 -0.00021 0.00000 -0.00449 -0.00444 1.00751 A11 2.07125 -0.00001 0.00000 0.00217 0.00204 2.07329 A12 2.06698 0.00035 0.00000 0.01067 0.01051 2.07749 A13 2.46890 -0.00032 0.00000 -0.01734 -0.01738 2.45152 A14 1.70237 -0.00007 0.00000 -0.00469 -0.00473 1.69764 A15 1.97915 0.00016 0.00000 0.00854 0.00818 1.98733 A16 1.01195 -0.00021 0.00000 -0.00449 -0.00444 1.00751 A17 1.70237 -0.00007 0.00000 -0.00469 -0.00473 1.69764 A18 2.46890 -0.00032 0.00000 -0.01734 -0.01738 2.45152 A19 2.06698 0.00035 0.00000 0.01067 0.01051 2.07749 A20 2.07125 -0.00001 0.00000 0.00217 0.00204 2.07329 A21 1.97915 0.00016 0.00000 0.00854 0.00818 1.98733 A22 2.09485 0.00077 0.00000 0.00742 0.00736 2.10220 A23 2.06759 -0.00040 0.00000 -0.00457 -0.00455 2.06305 A24 2.06759 -0.00040 0.00000 -0.00457 -0.00455 2.06305 A25 1.01195 -0.00021 0.00000 -0.00449 -0.00444 1.00751 A26 1.70237 -0.00007 0.00000 -0.00469 -0.00473 1.69764 A27 2.46890 -0.00032 0.00000 -0.01734 -0.01738 2.45152 A28 2.06698 0.00035 0.00000 0.01067 0.01051 2.07749 A29 2.07125 -0.00001 0.00000 0.00217 0.00204 2.07329 A30 1.97915 0.00016 0.00000 0.00854 0.00818 1.98733 D1 0.74553 0.00017 0.00000 0.01883 0.01879 0.76432 D2 -2.04651 0.00034 0.00000 0.02524 0.02522 -2.02129 D3 3.10502 -0.00024 0.00000 -0.00318 -0.00327 3.10175 D4 0.31299 -0.00007 0.00000 0.00324 0.00316 0.31614 D5 -0.66197 0.00066 0.00000 0.03578 0.03587 -0.62610 D6 2.82918 0.00083 0.00000 0.04220 0.04230 2.87148 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.06600 -0.00051 0.00000 -0.01663 -0.01658 1.04942 D9 -1.44722 -0.00012 0.00000 0.00652 0.00650 -1.44072 D10 1.44722 0.00012 0.00000 -0.00652 -0.00650 1.44072 D11 -0.62838 -0.00039 0.00000 -0.02315 -0.02307 -0.65145 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.06600 0.00051 0.00000 0.01663 0.01658 -1.04942 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.62838 0.00039 0.00000 0.02315 0.02307 0.65145 D16 -0.74553 -0.00017 0.00000 -0.01883 -0.01879 -0.76432 D17 -3.10502 0.00024 0.00000 0.00318 0.00327 -3.10175 D18 0.66197 -0.00066 0.00000 -0.03578 -0.03587 0.62610 D19 2.04651 -0.00034 0.00000 -0.02524 -0.02522 2.02129 D20 -0.31299 0.00007 0.00000 -0.00324 -0.00316 -0.31614 D21 -2.82918 -0.00083 0.00000 -0.04220 -0.04230 -2.87148 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06600 0.00051 0.00000 0.01663 0.01658 -1.04942 D24 1.44722 0.00012 0.00000 -0.00652 -0.00650 1.44072 D25 -1.44722 -0.00012 0.00000 0.00652 0.00650 -1.44072 D26 0.62838 0.00039 0.00000 0.02315 0.02307 0.65145 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.06600 -0.00051 0.00000 -0.01663 -0.01658 1.04942 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.62838 -0.00039 0.00000 -0.02315 -0.02307 -0.65145 D31 0.74553 0.00017 0.00000 0.01883 0.01879 0.76432 D32 -2.04651 0.00034 0.00000 0.02524 0.02522 -2.02129 D33 -0.66197 0.00066 0.00000 0.03578 0.03587 -0.62610 D34 2.82918 0.00083 0.00000 0.04220 0.04230 2.87148 D35 3.10502 -0.00024 0.00000 -0.00318 -0.00327 3.10175 D36 0.31299 -0.00007 0.00000 0.00324 0.00316 0.31614 D37 -0.74553 -0.00017 0.00000 -0.01883 -0.01879 -0.76432 D38 0.66197 -0.00066 0.00000 -0.03578 -0.03587 0.62610 D39 -3.10502 0.00024 0.00000 0.00318 0.00327 -3.10175 D40 2.04651 -0.00034 0.00000 -0.02524 -0.02522 2.02129 D41 -2.82918 -0.00083 0.00000 -0.04220 -0.04230 -2.87148 D42 -0.31299 0.00007 0.00000 -0.00324 -0.00316 -0.31614 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.043097 0.001800 NO RMS Displacement 0.009655 0.001200 NO Predicted change in Energy=-2.446528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144282 -0.940543 -0.525778 2 6 0 -0.061579 -0.793433 -1.197493 3 6 0 -0.624197 0.464384 -1.365713 4 6 0 0.624197 -0.464384 1.365713 5 6 0 0.061579 0.793433 1.197493 6 6 0 -1.144282 0.940543 0.525778 7 1 0 1.537686 -1.930902 -0.378178 8 1 0 -0.702518 -1.653240 -1.286165 9 1 0 0.702518 1.653240 1.286165 10 1 0 -1.899668 0.185254 0.639126 11 1 0 -1.537686 1.930902 0.378178 12 1 0 1.899668 -0.185254 -0.639126 13 1 0 -1.577571 0.543942 -1.857761 14 1 0 0.021822 1.306557 -1.531004 15 1 0 -0.021822 -1.306557 1.531004 16 1 0 1.577571 -0.543942 1.857761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388143 0.000000 3 C 2.409736 1.388143 0.000000 4 C 2.018652 2.673683 3.143530 0.000000 5 C 2.673683 2.875633 2.673683 1.388143 0.000000 6 C 3.143530 2.673683 2.018652 2.409736 1.388143 7 H 1.075808 2.126678 3.374368 2.454851 3.476152 8 H 2.120565 1.076074 2.120565 3.194684 3.569119 9 H 3.194684 3.569119 3.194684 2.120565 1.076074 10 H 3.448196 2.776611 2.392513 2.705522 2.127943 11 H 4.031785 3.476152 2.454851 3.374368 2.126678 12 H 1.074205 2.127943 2.705522 2.392513 2.776611 13 H 3.374368 2.126678 1.075808 4.031785 3.476152 14 H 2.705522 2.127943 1.074205 3.448196 2.776611 15 H 2.392513 2.776611 3.448196 1.074205 2.127943 16 H 2.454851 3.476152 4.031785 1.075808 2.126678 6 7 8 9 10 6 C 0.000000 7 H 4.031785 0.000000 8 H 3.194684 2.433115 0.000000 9 H 2.120565 4.039012 4.418577 0.000000 10 H 1.074205 4.162742 2.918900 3.056962 0.000000 11 H 1.075808 4.994349 4.039012 2.433115 1.801780 12 H 3.448196 1.801780 3.056962 2.918900 4.025687 13 H 2.454851 4.244861 2.433115 4.039012 2.543000 14 H 2.392513 3.756060 3.056962 2.918900 3.107878 15 H 2.705522 2.543000 2.918900 3.056962 2.558759 16 H 3.374368 2.631477 4.039012 2.433115 3.756060 11 12 13 14 15 11 H 0.000000 12 H 4.162742 0.000000 13 H 2.631477 3.756060 0.000000 14 H 2.543000 2.558759 1.801780 0.000000 15 H 3.756060 3.107878 4.162742 4.025687 0.000000 16 H 4.244861 2.543000 4.994349 4.162742 1.801780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009326 -1.204868 2 6 0 -0.628145 1.293349 0.000000 3 6 0 0.000000 1.009326 1.204868 4 6 0 0.000000 -1.009326 -1.204868 5 6 0 0.628145 -1.293349 0.000000 6 6 0 0.000000 -1.009326 1.204868 7 1 0 -0.526087 1.205985 -2.122431 8 1 0 -1.697420 1.414115 0.000000 9 1 0 1.697420 -1.414115 0.000000 10 1 0 -1.064574 -1.131994 1.279380 11 1 0 0.526087 -1.205985 2.122431 12 1 0 1.064574 1.131994 -1.279380 13 1 0 -0.526087 1.205985 2.122431 14 1 0 1.064574 1.131994 1.279380 15 1 0 -1.064574 -1.131994 -1.279380 16 1 0 0.526087 -1.205985 -2.122431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5975824 4.0408758 2.4770513 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9307632529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001177 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619305087 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600369 -0.001054982 0.000388195 2 6 -0.000030992 -0.000266305 -0.000380184 3 6 -0.001147740 0.000333763 -0.000442065 4 6 0.001147740 -0.000333763 0.000442065 5 6 0.000030992 0.000266305 0.000380184 6 6 -0.000600369 0.001054982 -0.000388195 7 1 0.000441256 -0.000052145 0.000150140 8 1 0.000143735 0.000142127 -0.000064904 9 1 -0.000143735 -0.000142127 0.000064904 10 1 0.000114290 -0.000071737 0.000035820 11 1 -0.000441256 0.000052145 -0.000150140 12 1 -0.000114290 0.000071737 -0.000035820 13 1 -0.000155494 0.000421929 -0.000133285 14 1 0.000088536 -0.000089394 0.000060512 15 1 -0.000088536 0.000089394 -0.000060512 16 1 0.000155494 -0.000421929 0.000133285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147740 RMS 0.000407669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853553 RMS 0.000260946 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01420 0.01810 0.02117 Eigenvalues --- 0.02120 0.02188 0.02260 0.02325 0.03068 Eigenvalues --- 0.03126 0.03691 0.03756 0.05464 0.06389 Eigenvalues --- 0.07595 0.08535 0.09047 0.09633 0.11071 Eigenvalues --- 0.11918 0.12549 0.13547 0.15004 0.15019 Eigenvalues --- 0.15477 0.18115 0.31289 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36066 Eigenvalues --- 0.36126 0.36369 0.36374 0.43339 0.45565 Eigenvalues --- 0.45565 0.488311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D11 D30 D15 1 0.26951 0.26951 0.23183 0.23183 0.23183 D26 D10 D24 D9 D25 1 0.23183 0.22977 0.22977 0.22977 0.22977 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9682 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00512 0.00000 0.01420 2 R2 -0.65881 0.63123 0.00000 0.00821 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 -0.00002 0.01810 5 R5 -0.03260 0.00512 0.00000 0.02117 6 R6 0.00000 0.00000 0.00000 0.02120 7 R7 0.65881 -0.63123 0.00000 0.02188 8 R8 -0.00172 0.00000 -0.00018 0.02260 9 R9 -0.00143 0.00000 0.00000 0.02325 10 R10 -0.03260 0.00512 0.00000 0.03068 11 R11 -0.00143 0.00000 -0.00011 0.03126 12 R12 -0.00172 0.00000 0.00000 0.03691 13 R13 0.03260 -0.00512 0.00000 0.03756 14 R14 0.00000 0.00000 0.00010 0.05464 15 R15 0.00143 0.00000 0.00000 0.06389 16 R16 0.00172 0.00000 -0.00006 0.07595 17 A1 0.07335 -0.07439 0.00000 0.08535 18 A2 -0.00245 -0.02186 0.00000 0.09047 19 A3 -0.01451 0.00017 0.00141 0.09633 20 A4 -0.01699 0.02464 0.00000 0.11071 21 A5 0.00896 0.01575 0.00000 0.11918 22 A6 -0.01564 0.02013 0.00000 0.12549 23 A7 0.00000 0.00000 -0.00058 0.13547 24 A8 0.00850 0.00105 0.00000 0.15004 25 A9 -0.00850 -0.00105 0.00000 0.15019 26 A10 -0.07335 0.07439 0.00000 0.15477 27 A11 0.00245 0.02186 0.00000 0.18115 28 A12 0.01451 -0.00017 -0.00029 0.31289 29 A13 0.01699 -0.02464 0.00000 0.36030 30 A14 -0.00896 -0.01575 0.00000 0.36030 31 A15 0.01564 -0.02013 0.00000 0.36030 32 A16 -0.07335 0.07439 0.00000 0.36058 33 A17 -0.00896 -0.01575 0.00000 0.36058 34 A18 0.01699 -0.02464 0.00000 0.36058 35 A19 0.01451 -0.00017 0.00033 0.36066 36 A20 0.00245 0.02186 -0.00030 0.36126 37 A21 0.01564 -0.02013 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00032 0.36374 39 A23 -0.00850 -0.00105 0.00000 0.43339 40 A24 0.00850 0.00105 0.00000 0.45565 41 A25 0.07335 -0.07439 0.00000 0.45565 42 A26 0.00896 0.01575 0.00180 0.48831 43 A27 -0.01699 0.02464 0.000001000.00000 44 A28 -0.01451 0.00017 0.000001000.00000 45 A29 -0.00245 -0.02186 0.000001000.00000 46 A30 -0.01564 0.02013 0.000001000.00000 47 D1 0.06191 -0.05683 0.000001000.00000 48 D2 0.06361 -0.05662 0.000001000.00000 49 D3 0.05385 -0.03136 0.000001000.00000 50 D4 0.05554 -0.03115 0.000001000.00000 51 D5 -0.01091 -0.02765 0.000001000.00000 52 D6 -0.00921 -0.02745 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03913 -0.00593 0.000001000.00000 55 D9 0.08766 -0.13242 0.000001000.00000 56 D10 -0.08766 0.13242 0.000001000.00000 57 D11 -0.04853 0.12649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03913 0.00593 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04853 -0.12649 0.000001000.00000 62 D16 0.06191 -0.05683 0.000001000.00000 63 D17 0.05385 -0.03136 0.000001000.00000 64 D18 -0.01091 -0.02765 0.000001000.00000 65 D19 0.06361 -0.05662 0.000001000.00000 66 D20 0.05554 -0.03115 0.000001000.00000 67 D21 -0.00921 -0.02745 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03913 -0.00593 0.000001000.00000 70 D24 0.08766 -0.13242 0.000001000.00000 71 D25 -0.08766 0.13242 0.000001000.00000 72 D26 -0.04853 0.12649 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03913 0.00593 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04853 -0.12649 0.000001000.00000 77 D31 -0.06191 0.05683 0.000001000.00000 78 D32 -0.06361 0.05662 0.000001000.00000 79 D33 0.01091 0.02765 0.000001000.00000 80 D34 0.00921 0.02745 0.000001000.00000 81 D35 -0.05385 0.03136 0.000001000.00000 82 D36 -0.05554 0.03115 0.000001000.00000 83 D37 -0.06191 0.05683 0.000001000.00000 84 D38 0.01091 0.02765 0.000001000.00000 85 D39 -0.05385 0.03136 0.000001000.00000 86 D40 -0.06361 0.05662 0.000001000.00000 87 D41 0.00921 0.02745 0.000001000.00000 88 D42 -0.05554 0.03115 0.000001000.00000 RFO step: Lambda0=1.420097291D-02 Lambda=-3.29083863D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213080 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ClnCor: largest displacement from symmetrization is 1.62D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62321 0.00085 0.00000 0.00237 0.00237 2.62558 R2 5.94041 0.00057 0.00000 0.00726 0.00726 5.94767 R3 2.03298 0.00023 0.00000 0.00055 0.00055 2.03354 R4 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R5 2.62321 0.00085 0.00000 0.00237 0.00237 2.62558 R6 2.03348 -0.00019 0.00000 -0.00046 -0.00046 2.03302 R7 5.94041 0.00057 0.00000 0.00726 0.00726 5.94767 R8 2.03298 0.00023 0.00000 0.00055 0.00055 2.03354 R9 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R10 2.62321 0.00085 0.00000 0.00237 0.00237 2.62558 R11 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R12 2.03298 0.00023 0.00000 0.00055 0.00055 2.03354 R13 2.62321 0.00085 0.00000 0.00237 0.00237 2.62558 R14 2.03348 -0.00019 0.00000 -0.00046 -0.00046 2.03302 R15 2.02995 -0.00003 0.00000 -0.00005 -0.00005 2.02990 R16 2.03298 0.00023 0.00000 0.00055 0.00055 2.03354 A1 1.00751 -0.00027 0.00000 -0.00021 -0.00021 1.00729 A2 2.07329 0.00036 0.00000 0.00253 0.00253 2.07582 A3 2.07749 -0.00021 0.00000 -0.00181 -0.00181 2.07569 A4 2.45152 0.00030 0.00000 0.00170 0.00170 2.45322 A5 1.69764 -0.00016 0.00000 -0.00139 -0.00139 1.69625 A6 1.98733 -0.00010 0.00000 -0.00081 -0.00081 1.98653 A7 2.10220 0.00014 0.00000 0.00253 0.00253 2.10473 A8 2.06305 -0.00008 0.00000 -0.00112 -0.00112 2.06193 A9 2.06305 -0.00008 0.00000 -0.00112 -0.00112 2.06193 A10 1.00751 -0.00027 0.00000 -0.00021 -0.00021 1.00729 A11 2.07329 0.00036 0.00000 0.00253 0.00253 2.07582 A12 2.07749 -0.00021 0.00000 -0.00181 -0.00181 2.07569 A13 2.45152 0.00030 0.00000 0.00170 0.00170 2.45322 A14 1.69764 -0.00016 0.00000 -0.00139 -0.00139 1.69625 A15 1.98733 -0.00010 0.00000 -0.00081 -0.00081 1.98653 A16 1.00751 -0.00027 0.00000 -0.00021 -0.00021 1.00729 A17 1.69764 -0.00016 0.00000 -0.00139 -0.00139 1.69625 A18 2.45152 0.00030 0.00000 0.00170 0.00170 2.45322 A19 2.07749 -0.00021 0.00000 -0.00181 -0.00181 2.07569 A20 2.07329 0.00036 0.00000 0.00253 0.00253 2.07582 A21 1.98733 -0.00010 0.00000 -0.00081 -0.00081 1.98653 A22 2.10220 0.00014 0.00000 0.00253 0.00253 2.10473 A23 2.06305 -0.00008 0.00000 -0.00112 -0.00112 2.06193 A24 2.06305 -0.00008 0.00000 -0.00112 -0.00112 2.06193 A25 1.00751 -0.00027 0.00000 -0.00021 -0.00021 1.00729 A26 1.69764 -0.00016 0.00000 -0.00139 -0.00139 1.69625 A27 2.45152 0.00030 0.00000 0.00170 0.00170 2.45322 A28 2.07749 -0.00021 0.00000 -0.00181 -0.00181 2.07569 A29 2.07329 0.00036 0.00000 0.00253 0.00253 2.07582 A30 1.98733 -0.00010 0.00000 -0.00081 -0.00081 1.98653 D1 0.76432 -0.00027 0.00000 -0.00183 -0.00183 0.76249 D2 -2.02129 -0.00017 0.00000 -0.00251 -0.00251 -2.02379 D3 3.10175 -0.00008 0.00000 -0.00071 -0.00071 3.10104 D4 0.31614 0.00001 0.00000 -0.00139 -0.00139 0.31476 D5 -0.62610 -0.00003 0.00000 -0.00113 -0.00113 -0.62722 D6 2.87148 0.00007 0.00000 -0.00180 -0.00180 2.86968 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04942 0.00009 0.00000 0.00121 0.00121 1.05063 D9 -1.44072 0.00014 0.00000 0.00310 0.00310 -1.43762 D10 1.44072 -0.00014 0.00000 -0.00310 -0.00310 1.43762 D11 -0.65145 -0.00005 0.00000 -0.00189 -0.00189 -0.65334 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04942 -0.00009 0.00000 -0.00121 -0.00121 -1.05063 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65145 0.00005 0.00000 0.00189 0.00189 0.65334 D16 -0.76432 0.00027 0.00000 0.00183 0.00183 -0.76249 D17 -3.10175 0.00008 0.00000 0.00071 0.00071 -3.10104 D18 0.62610 0.00003 0.00000 0.00113 0.00113 0.62722 D19 2.02129 0.00017 0.00000 0.00251 0.00251 2.02379 D20 -0.31614 -0.00001 0.00000 0.00139 0.00139 -0.31476 D21 -2.87148 -0.00007 0.00000 0.00180 0.00180 -2.86968 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04942 -0.00009 0.00000 -0.00121 -0.00121 -1.05063 D24 1.44072 -0.00014 0.00000 -0.00310 -0.00310 1.43762 D25 -1.44072 0.00014 0.00000 0.00310 0.00310 -1.43762 D26 0.65145 0.00005 0.00000 0.00189 0.00189 0.65334 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04942 0.00009 0.00000 0.00121 0.00121 1.05063 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65145 -0.00005 0.00000 -0.00189 -0.00189 -0.65334 D31 0.76432 -0.00027 0.00000 -0.00183 -0.00183 0.76249 D32 -2.02129 -0.00017 0.00000 -0.00251 -0.00251 -2.02379 D33 -0.62610 -0.00003 0.00000 -0.00113 -0.00113 -0.62722 D34 2.87148 0.00007 0.00000 -0.00180 -0.00180 2.86968 D35 3.10175 -0.00008 0.00000 -0.00071 -0.00071 3.10104 D36 0.31614 0.00001 0.00000 -0.00139 -0.00139 0.31476 D37 -0.76432 0.00027 0.00000 0.00183 0.00183 -0.76249 D38 0.62610 0.00003 0.00000 0.00113 0.00113 0.62722 D39 -3.10175 0.00008 0.00000 0.00071 0.00071 -3.10104 D40 2.02129 0.00017 0.00000 0.00251 0.00251 2.02379 D41 -2.87148 -0.00007 0.00000 0.00180 0.00180 -2.86968 D42 -0.31614 -0.00001 0.00000 0.00139 0.00139 -0.31476 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.006544 0.001800 NO RMS Displacement 0.002130 0.001200 NO Predicted change in Energy=-1.646398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144964 -0.942983 -0.525670 2 6 0 -0.061310 -0.793872 -1.198793 3 6 0 -0.626393 0.464231 -1.366971 4 6 0 0.626393 -0.464231 1.366971 5 6 0 0.061310 0.793872 1.198793 6 6 0 -1.144964 0.942983 0.525670 7 1 0 1.539693 -1.933078 -0.377706 8 1 0 -0.701339 -1.653826 -1.289628 9 1 0 0.701339 1.653826 1.289628 10 1 0 -1.900018 0.187380 0.638894 11 1 0 -1.539693 1.933078 0.377706 12 1 0 1.900018 -0.187380 -0.638894 13 1 0 -1.579829 0.545155 -1.859315 14 1 0 0.019857 1.306270 -1.531871 15 1 0 -0.019857 -1.306270 1.531871 16 1 0 1.579829 -0.545155 1.859315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389398 0.000000 3 C 2.413658 1.389398 0.000000 4 C 2.019953 2.676704 3.147372 0.000000 5 C 2.676704 2.878262 2.676704 1.389398 0.000000 6 C 3.147372 2.676704 2.019953 2.413658 1.389398 7 H 1.076100 2.129597 3.379003 2.456730 3.479543 8 H 2.120793 1.075829 2.120793 3.199301 3.572828 9 H 3.199301 3.572828 3.199301 2.120793 1.075829 10 H 3.450485 2.778632 2.392125 2.708772 2.127940 11 H 4.036731 3.479543 2.456730 3.379003 2.129597 12 H 1.074179 2.127940 2.708772 2.392125 2.778632 13 H 3.379003 2.129597 1.076100 4.036731 3.479543 14 H 2.708772 2.127940 1.074179 3.450485 2.778632 15 H 2.392125 2.778632 3.450485 1.074179 2.127940 16 H 2.456730 3.479543 4.036731 1.076100 2.129597 6 7 8 9 10 6 C 0.000000 7 H 4.036731 0.000000 8 H 3.199301 2.435530 0.000000 9 H 2.120793 4.043355 4.422740 0.000000 10 H 1.074179 4.166705 2.923366 3.056301 0.000000 11 H 1.076100 5.000042 4.043355 2.435530 1.801531 12 H 3.450485 1.801531 3.056301 2.923366 4.026594 13 H 2.456730 4.250673 2.435530 4.043355 2.543928 14 H 2.392125 3.759704 3.056301 2.923366 3.106454 15 H 2.708772 2.543928 2.923366 3.056301 2.561914 16 H 3.379003 2.632907 4.043355 2.435530 3.759704 11 12 13 14 15 11 H 0.000000 12 H 4.166705 0.000000 13 H 2.632907 3.759704 0.000000 14 H 2.543928 2.561914 1.801531 0.000000 15 H 3.759704 3.106454 4.166705 4.026594 0.000000 16 H 4.250673 2.543928 5.000042 4.166705 1.801531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.009976 -1.206829 2 6 0 -0.626402 1.295654 0.000000 3 6 0 0.000000 1.009976 1.206829 4 6 0 0.000000 -1.009976 -1.206829 5 6 0 0.626402 -1.295654 0.000000 6 6 0 0.000000 -1.009976 1.206829 7 1 0 -0.524770 1.207338 -2.125337 8 1 0 -1.694989 1.420271 0.000000 9 1 0 1.694989 -1.420271 0.000000 10 1 0 -1.064783 -1.130819 1.280957 11 1 0 0.524770 -1.207338 2.125337 12 1 0 1.064783 1.130819 -1.280957 13 1 0 -0.524770 1.207338 2.125337 14 1 0 1.064783 1.130819 1.280957 15 1 0 -1.064783 -1.130819 -1.280957 16 1 0 0.524770 -1.207338 -2.125337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875329 4.0353582 2.4707986 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7403782332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000577 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320510 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142234 -0.000061547 -0.000082043 2 6 -0.000031733 -0.000011587 0.000047433 3 6 0.000000283 -0.000174766 -0.000014355 4 6 -0.000000283 0.000174766 0.000014355 5 6 0.000031733 0.000011587 -0.000047433 6 6 0.000142234 0.000061547 0.000082043 7 1 0.000046984 0.000086338 -0.000005731 8 1 -0.000025239 -0.000032901 -0.000001891 9 1 0.000025239 0.000032901 0.000001891 10 1 0.000019388 -0.000081322 0.000000229 11 1 -0.000046984 -0.000086338 0.000005731 12 1 -0.000019388 0.000081322 -0.000000229 13 1 0.000073189 0.000065521 0.000006715 14 1 0.000071205 0.000009353 0.000042798 15 1 -0.000071205 -0.000009353 -0.000042798 16 1 -0.000073189 -0.000065521 -0.000006715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174766 RMS 0.000064544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158102 RMS 0.000054314 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00820 0.01419 0.01633 0.01908 Eigenvalues --- 0.02117 0.02120 0.02187 0.02325 0.03064 Eigenvalues --- 0.03113 0.03692 0.03753 0.04887 0.06382 Eigenvalues --- 0.07359 0.08506 0.09019 0.10698 0.11079 Eigenvalues --- 0.11925 0.12558 0.13495 0.15013 0.15027 Eigenvalues --- 0.15483 0.18130 0.31067 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36074 Eigenvalues --- 0.36218 0.36369 0.36458 0.43354 0.45565 Eigenvalues --- 0.45565 0.492551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D26 D11 1 0.26970 0.26970 0.23190 0.23190 0.23190 D30 D9 D25 D10 D24 1 0.23190 0.22983 0.22983 0.22983 0.22983 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9683 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00511 0.00000 0.01419 2 R2 -0.65892 0.63138 0.00000 0.00820 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 -0.00011 0.01633 5 R5 -0.03260 0.00511 -0.00001 0.01908 6 R6 0.00000 0.00000 0.00000 0.02117 7 R7 0.65892 -0.63138 0.00000 0.02120 8 R8 -0.00172 0.00000 0.00000 0.02187 9 R9 -0.00143 0.00000 0.00000 0.02325 10 R10 -0.03260 0.00511 0.00000 0.03064 11 R11 -0.00143 0.00000 -0.00003 0.03113 12 R12 -0.00172 0.00000 0.00000 0.03692 13 R13 0.03260 -0.00511 0.00000 0.03753 14 R14 0.00000 0.00000 0.00022 0.04887 15 R15 0.00143 0.00000 0.00000 0.06382 16 R16 0.00172 0.00000 0.00017 0.07359 17 A1 0.07331 -0.07435 0.00000 0.08506 18 A2 -0.00245 -0.02181 0.00000 0.09019 19 A3 -0.01450 0.00020 -0.00020 0.10698 20 A4 -0.01690 0.02458 0.00000 0.11079 21 A5 0.00886 0.01577 0.00000 0.11925 22 A6 -0.01567 0.02016 0.00000 0.12558 23 A7 0.00000 0.00000 -0.00013 0.13495 24 A8 0.00851 0.00104 0.00000 0.15013 25 A9 -0.00851 -0.00104 0.00000 0.15027 26 A10 -0.07331 0.07435 0.00000 0.15483 27 A11 0.00245 0.02181 0.00000 0.18130 28 A12 0.01450 -0.00020 -0.00022 0.31067 29 A13 0.01690 -0.02458 0.00000 0.36030 30 A14 -0.00886 -0.01577 0.00000 0.36030 31 A15 0.01567 -0.02016 0.00000 0.36030 32 A16 -0.07331 0.07435 0.00000 0.36058 33 A17 -0.00886 -0.01577 0.00000 0.36058 34 A18 0.01690 -0.02458 0.00000 0.36058 35 A19 0.01450 -0.00020 -0.00001 0.36074 36 A20 0.00245 0.02181 -0.00011 0.36218 37 A21 0.01567 -0.02016 0.00000 0.36369 38 A22 0.00000 0.00000 0.00013 0.36458 39 A23 -0.00851 -0.00104 0.00000 0.43354 40 A24 0.00851 0.00104 0.00000 0.45565 41 A25 0.07331 -0.07435 0.00000 0.45565 42 A26 0.00886 0.01577 -0.00018 0.49255 43 A27 -0.01690 0.02458 0.000001000.00000 44 A28 -0.01450 0.00020 0.000001000.00000 45 A29 -0.00245 -0.02181 0.000001000.00000 46 A30 -0.01567 0.02016 0.000001000.00000 47 D1 0.06158 -0.05653 0.000001000.00000 48 D2 0.06327 -0.05632 0.000001000.00000 49 D3 0.05387 -0.03146 0.000001000.00000 50 D4 0.05556 -0.03125 0.000001000.00000 51 D5 -0.01095 -0.02750 0.000001000.00000 52 D6 -0.00926 -0.02729 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03913 -0.00600 0.000001000.00000 55 D9 0.08771 -0.13242 0.000001000.00000 56 D10 -0.08771 0.13242 0.000001000.00000 57 D11 -0.04858 0.12642 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03913 0.00600 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04858 -0.12642 0.000001000.00000 62 D16 0.06158 -0.05653 0.000001000.00000 63 D17 0.05387 -0.03146 0.000001000.00000 64 D18 -0.01095 -0.02750 0.000001000.00000 65 D19 0.06327 -0.05632 0.000001000.00000 66 D20 0.05556 -0.03125 0.000001000.00000 67 D21 -0.00926 -0.02729 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03913 -0.00600 0.000001000.00000 70 D24 0.08771 -0.13242 0.000001000.00000 71 D25 -0.08771 0.13242 0.000001000.00000 72 D26 -0.04858 0.12642 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03913 0.00600 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04858 -0.12642 0.000001000.00000 77 D31 -0.06158 0.05653 0.000001000.00000 78 D32 -0.06327 0.05632 0.000001000.00000 79 D33 0.01095 0.02750 0.000001000.00000 80 D34 0.00926 0.02729 0.000001000.00000 81 D35 -0.05387 0.03146 0.000001000.00000 82 D36 -0.05556 0.03125 0.000001000.00000 83 D37 -0.06158 0.05653 0.000001000.00000 84 D38 0.01095 0.02750 0.000001000.00000 85 D39 -0.05387 0.03146 0.000001000.00000 86 D40 -0.06327 0.05632 0.000001000.00000 87 D41 0.00926 0.02729 0.000001000.00000 88 D42 -0.05556 0.03125 0.000001000.00000 RFO step: Lambda0=1.419040916D-02 Lambda=-2.93347477D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124721 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 1.09D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 -0.00004 0.00000 -0.00026 -0.00026 2.62532 R2 5.94767 -0.00009 0.00000 -0.00091 -0.00091 5.94676 R3 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 R4 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R5 2.62558 -0.00004 0.00000 -0.00026 -0.00026 2.62532 R6 2.03302 0.00004 0.00000 0.00012 0.00012 2.03315 R7 5.94767 -0.00009 0.00000 -0.00091 -0.00091 5.94676 R8 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 R9 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R10 2.62558 -0.00004 0.00000 -0.00026 -0.00026 2.62532 R11 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R12 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 R13 2.62558 -0.00004 0.00000 -0.00026 -0.00026 2.62532 R14 2.03302 0.00004 0.00000 0.00012 0.00012 2.03315 R15 2.02990 0.00004 0.00000 0.00014 0.00014 2.03004 R16 2.03354 -0.00006 0.00000 -0.00019 -0.00019 2.03335 A1 1.00729 0.00007 0.00000 0.00031 0.00031 1.00760 A2 2.07582 0.00000 0.00000 0.00128 0.00128 2.07709 A3 2.07569 -0.00005 0.00000 -0.00055 -0.00055 2.07514 A4 2.45322 0.00001 0.00000 0.00025 0.00024 2.45346 A5 1.69625 -0.00006 0.00000 -0.00089 -0.00089 1.69536 A6 1.98653 0.00003 0.00000 -0.00030 -0.00030 1.98623 A7 2.10473 -0.00016 0.00000 -0.00127 -0.00127 2.10347 A8 2.06193 0.00009 0.00000 0.00077 0.00077 2.06270 A9 2.06193 0.00009 0.00000 0.00077 0.00077 2.06270 A10 1.00729 0.00007 0.00000 0.00031 0.00031 1.00760 A11 2.07582 0.00000 0.00000 0.00128 0.00128 2.07709 A12 2.07569 -0.00005 0.00000 -0.00055 -0.00055 2.07514 A13 2.45322 0.00001 0.00000 0.00025 0.00024 2.45346 A14 1.69625 -0.00006 0.00000 -0.00089 -0.00089 1.69536 A15 1.98653 0.00003 0.00000 -0.00030 -0.00030 1.98623 A16 1.00729 0.00007 0.00000 0.00031 0.00031 1.00760 A17 1.69625 -0.00006 0.00000 -0.00089 -0.00089 1.69536 A18 2.45322 0.00001 0.00000 0.00025 0.00024 2.45346 A19 2.07569 -0.00005 0.00000 -0.00055 -0.00055 2.07514 A20 2.07582 0.00000 0.00000 0.00128 0.00128 2.07709 A21 1.98653 0.00003 0.00000 -0.00030 -0.00030 1.98623 A22 2.10473 -0.00016 0.00000 -0.00127 -0.00127 2.10347 A23 2.06193 0.00009 0.00000 0.00077 0.00077 2.06270 A24 2.06193 0.00009 0.00000 0.00077 0.00077 2.06270 A25 1.00729 0.00007 0.00000 0.00031 0.00031 1.00760 A26 1.69625 -0.00006 0.00000 -0.00089 -0.00089 1.69536 A27 2.45322 0.00001 0.00000 0.00025 0.00024 2.45346 A28 2.07569 -0.00005 0.00000 -0.00055 -0.00055 2.07514 A29 2.07582 0.00000 0.00000 0.00128 0.00128 2.07709 A30 1.98653 0.00003 0.00000 -0.00030 -0.00030 1.98623 D1 0.76249 0.00006 0.00000 0.00081 0.00081 0.76330 D2 -2.02379 0.00000 0.00000 -0.00022 -0.00022 -2.02402 D3 3.10104 0.00008 0.00000 0.00072 0.00072 3.10176 D4 0.31476 0.00003 0.00000 -0.00032 -0.00032 0.31444 D5 -0.62722 0.00004 0.00000 0.00141 0.00141 -0.62582 D6 2.86968 -0.00001 0.00000 0.00037 0.00037 2.87005 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05063 0.00004 0.00000 0.00015 0.00015 1.05078 D9 -1.43762 0.00007 0.00000 0.00234 0.00234 -1.43528 D10 1.43762 -0.00007 0.00000 -0.00234 -0.00234 1.43528 D11 -0.65334 -0.00003 0.00000 -0.00219 -0.00219 -0.65553 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05063 -0.00004 0.00000 -0.00015 -0.00015 -1.05078 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65334 0.00003 0.00000 0.00219 0.00219 0.65553 D16 -0.76249 -0.00006 0.00000 -0.00081 -0.00081 -0.76330 D17 -3.10104 -0.00008 0.00000 -0.00072 -0.00072 -3.10176 D18 0.62722 -0.00004 0.00000 -0.00141 -0.00141 0.62582 D19 2.02379 0.00000 0.00000 0.00022 0.00022 2.02402 D20 -0.31476 -0.00003 0.00000 0.00032 0.00032 -0.31444 D21 -2.86968 0.00001 0.00000 -0.00037 -0.00037 -2.87005 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05063 -0.00004 0.00000 -0.00015 -0.00015 -1.05078 D24 1.43762 -0.00007 0.00000 -0.00234 -0.00234 1.43528 D25 -1.43762 0.00007 0.00000 0.00234 0.00234 -1.43528 D26 0.65334 0.00003 0.00000 0.00219 0.00219 0.65553 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05063 0.00004 0.00000 0.00015 0.00015 1.05078 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65334 -0.00003 0.00000 -0.00219 -0.00219 -0.65553 D31 0.76249 0.00006 0.00000 0.00081 0.00081 0.76330 D32 -2.02379 0.00000 0.00000 -0.00022 -0.00022 -2.02402 D33 -0.62722 0.00004 0.00000 0.00141 0.00141 -0.62582 D34 2.86968 -0.00001 0.00000 0.00037 0.00037 2.87005 D35 3.10104 0.00008 0.00000 0.00072 0.00072 3.10176 D36 0.31476 0.00003 0.00000 -0.00032 -0.00032 0.31444 D37 -0.76249 -0.00006 0.00000 -0.00081 -0.00081 -0.76330 D38 0.62722 -0.00004 0.00000 -0.00141 -0.00141 0.62582 D39 -3.10104 -0.00008 0.00000 -0.00072 -0.00072 -3.10176 D40 2.02379 0.00000 0.00000 0.00022 0.00022 2.02402 D41 -2.86968 0.00001 0.00000 -0.00037 -0.00037 -2.87005 D42 -0.31476 -0.00003 0.00000 0.00032 0.00032 -0.31444 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003435 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-1.466778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144689 -0.942654 -0.526137 2 6 0 -0.061925 -0.794519 -1.198581 3 6 0 -0.625851 0.463911 -1.367050 4 6 0 0.625851 -0.463911 1.367050 5 6 0 0.061925 0.794519 1.198581 6 6 0 -1.144689 0.942654 0.526137 7 1 0 1.541007 -1.931854 -0.377164 8 1 0 -0.702067 -1.654492 -1.289210 9 1 0 0.702067 1.654492 1.289210 10 1 0 -1.898779 0.186100 0.640118 11 1 0 -1.541007 1.931854 0.377164 12 1 0 1.898779 -0.186100 -0.640118 13 1 0 -1.579161 0.546891 -1.859079 14 1 0 0.021675 1.305122 -1.531644 15 1 0 -0.021675 -1.305122 1.531644 16 1 0 1.579161 -0.546891 1.859079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389259 0.000000 3 C 2.412544 1.389259 0.000000 4 C 2.020531 2.676715 3.146890 0.000000 5 C 2.676715 2.878675 2.676715 1.389259 0.000000 6 C 3.146890 2.676715 2.020531 2.412544 1.389259 7 H 1.076001 2.130175 3.378585 2.456553 3.479047 8 H 2.121202 1.075894 2.121202 3.199463 3.573576 9 H 3.199463 3.573576 3.199463 2.121202 1.075894 10 H 3.449193 2.777852 2.392958 2.706419 2.127537 11 H 4.036299 3.479047 2.456553 3.378585 2.130175 12 H 1.074253 2.127537 2.706419 2.392958 2.777852 13 H 3.378585 2.130175 1.076001 4.036299 3.479047 14 H 2.706419 2.127537 1.074253 3.449193 2.777852 15 H 2.392958 2.777852 3.449193 1.074253 2.127537 16 H 2.456553 3.479047 4.036299 1.076001 2.130175 6 7 8 9 10 6 C 0.000000 7 H 4.036299 0.000000 8 H 3.199463 2.437239 0.000000 9 H 2.121202 4.042586 4.423710 0.000000 10 H 1.074253 4.165660 2.922705 3.056452 0.000000 11 H 1.076001 4.999606 4.042586 2.437239 1.801334 12 H 3.449193 1.801334 3.056452 2.922705 4.024797 13 H 2.456553 4.251552 2.437239 4.042586 2.545253 14 H 2.392958 3.757554 3.056452 2.922705 3.107556 15 H 2.706419 2.545253 2.922705 3.056452 2.557749 16 H 3.378585 2.630659 4.042586 2.437239 3.757554 11 12 13 14 15 11 H 0.000000 12 H 4.165660 0.000000 13 H 2.630659 3.757554 0.000000 14 H 2.545253 2.557749 1.801334 0.000000 15 H 3.757554 3.107556 4.165660 4.024797 0.000000 16 H 4.251552 2.545253 4.999606 4.165660 1.801334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010265 -1.206272 2 6 0 -0.627416 1.295393 0.000000 3 6 0 0.000000 1.010265 1.206272 4 6 0 0.000000 -1.010265 -1.206272 5 6 0 0.627416 -1.295393 0.000000 6 6 0 0.000000 -1.010265 1.206272 7 1 0 -0.523119 1.206830 -2.125776 8 1 0 -1.696106 1.419693 0.000000 9 1 0 1.696106 -1.419693 0.000000 10 1 0 -1.064924 -1.131443 1.278875 11 1 0 0.523119 -1.206830 2.125776 12 1 0 1.064924 1.131443 -1.278875 13 1 0 -0.523119 1.206830 2.125776 14 1 0 1.064924 1.131443 1.278875 15 1 0 -1.064924 -1.131443 -1.278875 16 1 0 0.523119 -1.206830 -2.125776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898275 4.0340179 2.4715265 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7535661060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000119 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321969 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023850 -0.000062316 0.000037154 2 6 -0.000016337 -0.000059478 -0.000065088 3 6 -0.000070494 -0.000025261 0.000015000 4 6 0.000070494 0.000025261 -0.000015000 5 6 0.000016337 0.000059478 0.000065088 6 6 0.000023850 0.000062316 -0.000037154 7 1 -0.000005139 -0.000010106 -0.000058069 8 1 0.000006061 0.000030039 0.000037484 9 1 -0.000006061 -0.000030039 -0.000037484 10 1 0.000048258 -0.000048207 -0.000044760 11 1 0.000005139 0.000010106 0.000058069 12 1 -0.000048258 0.000048207 0.000044760 13 1 0.000021457 -0.000031235 -0.000045437 14 1 0.000022079 -0.000007670 0.000078166 15 1 -0.000022079 0.000007670 -0.000078166 16 1 -0.000021457 0.000031235 0.000045437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078166 RMS 0.000042014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078826 RMS 0.000032490 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01046 0.01420 0.01928 Eigenvalues --- 0.02121 0.02124 0.02187 0.02328 0.03066 Eigenvalues --- 0.03441 0.03595 0.03696 0.03751 0.06375 Eigenvalues --- 0.08334 0.08490 0.09000 0.10515 0.11082 Eigenvalues --- 0.11926 0.12559 0.13786 0.15015 0.15029 Eigenvalues --- 0.15482 0.18126 0.31314 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36074 Eigenvalues --- 0.36213 0.36369 0.36493 0.43349 0.45565 Eigenvalues --- 0.45565 0.497301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D11 D30 D15 1 0.26972 0.26972 0.23194 0.23194 0.23194 D26 D10 D24 D9 D25 1 0.23194 0.22984 0.22984 0.22984 0.22984 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9687 Tangent TS vect // Eig F Eigenval 1 R1 0.03256 -0.00512 0.00000 0.01420 2 R2 -0.65882 0.63155 0.00000 0.00821 3 R3 0.00172 0.00000 -0.00010 0.01046 4 R4 0.00143 0.00000 0.00000 0.00537 5 R5 -0.03256 0.00512 0.00000 0.01928 6 R6 0.00000 0.00000 0.00000 0.02121 7 R7 0.65882 -0.63155 0.00000 0.02124 8 R8 -0.00172 0.00000 0.00000 0.02187 9 R9 -0.00143 0.00000 0.00000 0.02328 10 R10 -0.03256 0.00512 0.00000 0.03066 11 R11 -0.00143 0.00000 0.00011 0.03441 12 R12 -0.00172 0.00000 -0.00007 0.03595 13 R13 0.03256 -0.00512 0.00000 0.03696 14 R14 0.00000 0.00000 0.00000 0.03751 15 R15 0.00143 0.00000 0.00000 0.06375 16 R16 0.00172 0.00000 -0.00007 0.08334 17 A1 0.07332 -0.07439 0.00000 0.08490 18 A2 -0.00241 -0.02168 0.00000 0.09000 19 A3 -0.01448 0.00030 0.00006 0.10515 20 A4 -0.01707 0.02455 0.00000 0.11082 21 A5 0.00894 0.01574 0.00000 0.11926 22 A6 -0.01568 0.02019 0.00000 0.12559 23 A7 0.00000 0.00000 -0.00022 0.13786 24 A8 0.00844 0.00104 0.00000 0.15015 25 A9 -0.00844 -0.00104 0.00000 0.15029 26 A10 -0.07332 0.07439 0.00000 0.15482 27 A11 0.00241 0.02168 0.00000 0.18126 28 A12 0.01448 -0.00030 0.00002 0.31314 29 A13 0.01707 -0.02455 0.00000 0.36030 30 A14 -0.00894 -0.01574 0.00000 0.36030 31 A15 0.01568 -0.02019 0.00000 0.36030 32 A16 -0.07332 0.07439 0.00000 0.36058 33 A17 -0.00894 -0.01574 0.00000 0.36058 34 A18 0.01707 -0.02455 0.00000 0.36058 35 A19 0.01448 -0.00030 0.00000 0.36074 36 A20 0.00241 0.02168 -0.00002 0.36213 37 A21 0.01568 -0.02019 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00004 0.36493 39 A23 -0.00844 -0.00104 0.00000 0.43349 40 A24 0.00844 0.00104 0.00000 0.45565 41 A25 0.07332 -0.07439 0.00000 0.45565 42 A26 0.00894 0.01574 -0.00008 0.49730 43 A27 -0.01707 0.02455 0.000001000.00000 44 A28 -0.01448 0.00030 0.000001000.00000 45 A29 -0.00241 -0.02168 0.000001000.00000 46 A30 -0.01568 0.02019 0.000001000.00000 47 D1 0.06170 -0.05667 0.000001000.00000 48 D2 0.06337 -0.05646 0.000001000.00000 49 D3 0.05398 -0.03195 0.000001000.00000 50 D4 0.05565 -0.03174 0.000001000.00000 51 D5 -0.01089 -0.02752 0.000001000.00000 52 D6 -0.00922 -0.02732 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03920 -0.00620 0.000001000.00000 55 D9 0.08777 -0.13212 0.000001000.00000 56 D10 -0.08777 0.13212 0.000001000.00000 57 D11 -0.04856 0.12592 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03920 0.00620 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04856 -0.12592 0.000001000.00000 62 D16 0.06170 -0.05667 0.000001000.00000 63 D17 0.05398 -0.03195 0.000001000.00000 64 D18 -0.01089 -0.02752 0.000001000.00000 65 D19 0.06337 -0.05646 0.000001000.00000 66 D20 0.05565 -0.03174 0.000001000.00000 67 D21 -0.00922 -0.02732 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03920 -0.00620 0.000001000.00000 70 D24 0.08777 -0.13212 0.000001000.00000 71 D25 -0.08777 0.13212 0.000001000.00000 72 D26 -0.04856 0.12592 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03920 0.00620 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04856 -0.12592 0.000001000.00000 77 D31 -0.06170 0.05667 0.000001000.00000 78 D32 -0.06337 0.05646 0.000001000.00000 79 D33 0.01089 0.02752 0.000001000.00000 80 D34 0.00922 0.02732 0.000001000.00000 81 D35 -0.05398 0.03195 0.000001000.00000 82 D36 -0.05565 0.03174 0.000001000.00000 83 D37 -0.06170 0.05667 0.000001000.00000 84 D38 0.01089 0.02752 0.000001000.00000 85 D39 -0.05398 0.03195 0.000001000.00000 86 D40 -0.06337 0.05646 0.000001000.00000 87 D41 0.00922 0.02732 0.000001000.00000 88 D42 -0.05565 0.03174 0.000001000.00000 RFO step: Lambda0=1.420167095D-02 Lambda=-1.85287397D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109736 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 3.01D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 -0.00004 0.00000 -0.00034 -0.00034 2.62498 R2 5.94676 0.00000 0.00000 0.00068 0.00068 5.94744 R3 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R4 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03002 R5 2.62532 -0.00004 0.00000 -0.00034 -0.00034 2.62498 R6 2.03315 -0.00003 0.00000 -0.00017 -0.00017 2.03297 R7 5.94676 0.00000 0.00000 0.00068 0.00068 5.94744 R8 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R9 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03002 R10 2.62532 -0.00004 0.00000 -0.00034 -0.00034 2.62498 R11 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03002 R12 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R13 2.62532 -0.00004 0.00000 -0.00034 -0.00034 2.62498 R14 2.03315 -0.00003 0.00000 -0.00017 -0.00017 2.03297 R15 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03002 R16 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 A1 1.00760 0.00004 0.00000 0.00061 0.00061 1.00821 A2 2.07709 -0.00003 0.00000 0.00049 0.00048 2.07758 A3 2.07514 -0.00001 0.00000 0.00017 0.00017 2.07531 A4 2.45346 0.00005 0.00000 0.00154 0.00154 2.45501 A5 1.69536 -0.00008 0.00000 -0.00200 -0.00200 1.69336 A6 1.98623 0.00003 0.00000 -0.00025 -0.00025 1.98598 A7 2.10347 0.00001 0.00000 -0.00021 -0.00021 2.10326 A8 2.06270 -0.00001 0.00000 0.00021 0.00021 2.06291 A9 2.06270 -0.00001 0.00000 0.00021 0.00021 2.06291 A10 1.00760 0.00004 0.00000 0.00061 0.00061 1.00821 A11 2.07709 -0.00003 0.00000 0.00049 0.00048 2.07758 A12 2.07514 -0.00001 0.00000 0.00017 0.00017 2.07531 A13 2.45346 0.00005 0.00000 0.00154 0.00154 2.45501 A14 1.69536 -0.00008 0.00000 -0.00200 -0.00200 1.69336 A15 1.98623 0.00003 0.00000 -0.00025 -0.00025 1.98598 A16 1.00760 0.00004 0.00000 0.00061 0.00061 1.00821 A17 1.69536 -0.00008 0.00000 -0.00200 -0.00200 1.69336 A18 2.45346 0.00005 0.00000 0.00154 0.00154 2.45501 A19 2.07514 -0.00001 0.00000 0.00017 0.00017 2.07531 A20 2.07709 -0.00003 0.00000 0.00049 0.00048 2.07758 A21 1.98623 0.00003 0.00000 -0.00025 -0.00025 1.98598 A22 2.10347 0.00001 0.00000 -0.00021 -0.00021 2.10326 A23 2.06270 -0.00001 0.00000 0.00021 0.00021 2.06291 A24 2.06270 -0.00001 0.00000 0.00021 0.00021 2.06291 A25 1.00760 0.00004 0.00000 0.00061 0.00061 1.00821 A26 1.69536 -0.00008 0.00000 -0.00200 -0.00200 1.69336 A27 2.45346 0.00005 0.00000 0.00154 0.00154 2.45501 A28 2.07514 -0.00001 0.00000 0.00017 0.00017 2.07531 A29 2.07709 -0.00003 0.00000 0.00049 0.00048 2.07758 A30 1.98623 0.00003 0.00000 -0.00025 -0.00025 1.98598 D1 0.76330 -0.00006 0.00000 -0.00024 -0.00024 0.76306 D2 -2.02402 -0.00004 0.00000 -0.00094 -0.00094 -2.02496 D3 3.10176 0.00002 0.00000 0.00154 0.00154 3.10329 D4 0.31444 0.00004 0.00000 0.00083 0.00083 0.31527 D5 -0.62582 0.00001 0.00000 0.00220 0.00220 -0.62362 D6 2.87005 0.00003 0.00000 0.00150 0.00150 2.87155 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05078 -0.00003 0.00000 -0.00139 -0.00139 1.04939 D9 -1.43528 -0.00002 0.00000 0.00076 0.00076 -1.43452 D10 1.43528 0.00002 0.00000 -0.00076 -0.00076 1.43452 D11 -0.65553 -0.00001 0.00000 -0.00215 -0.00215 -0.65768 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05078 0.00003 0.00000 0.00139 0.00139 -1.04939 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65553 0.00001 0.00000 0.00215 0.00215 0.65768 D16 -0.76330 0.00006 0.00000 0.00024 0.00024 -0.76306 D17 -3.10176 -0.00002 0.00000 -0.00154 -0.00154 -3.10329 D18 0.62582 -0.00001 0.00000 -0.00220 -0.00220 0.62362 D19 2.02402 0.00004 0.00000 0.00094 0.00094 2.02496 D20 -0.31444 -0.00004 0.00000 -0.00083 -0.00083 -0.31527 D21 -2.87005 -0.00003 0.00000 -0.00150 -0.00150 -2.87155 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05078 0.00003 0.00000 0.00139 0.00139 -1.04939 D24 1.43528 0.00002 0.00000 -0.00076 -0.00076 1.43452 D25 -1.43528 -0.00002 0.00000 0.00076 0.00076 -1.43452 D26 0.65553 0.00001 0.00000 0.00215 0.00215 0.65768 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05078 -0.00003 0.00000 -0.00139 -0.00139 1.04939 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65553 -0.00001 0.00000 -0.00215 -0.00215 -0.65768 D31 0.76330 -0.00006 0.00000 -0.00024 -0.00024 0.76306 D32 -2.02402 -0.00004 0.00000 -0.00094 -0.00094 -2.02496 D33 -0.62582 0.00001 0.00000 0.00220 0.00220 -0.62362 D34 2.87005 0.00003 0.00000 0.00150 0.00150 2.87155 D35 3.10176 0.00002 0.00000 0.00154 0.00154 3.10329 D36 0.31444 0.00004 0.00000 0.00083 0.00083 0.31527 D37 -0.76330 0.00006 0.00000 0.00024 0.00024 -0.76306 D38 0.62582 -0.00001 0.00000 -0.00220 -0.00220 0.62362 D39 -3.10176 -0.00002 0.00000 -0.00154 -0.00154 -3.10329 D40 2.02402 0.00004 0.00000 0.00094 0.00094 2.02496 D41 -2.87005 -0.00003 0.00000 -0.00150 -0.00150 -2.87155 D42 -0.31444 -0.00004 0.00000 -0.00083 -0.00083 -0.31527 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002800 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-9.266678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144084 -0.943367 -0.526710 2 6 0 -0.062464 -0.795412 -1.198938 3 6 0 -0.626122 0.462932 -1.367465 4 6 0 0.626122 -0.462932 1.367465 5 6 0 0.062464 0.795412 1.198938 6 6 0 -1.144084 0.943367 0.526710 7 1 0 1.541539 -1.932219 -0.378566 8 1 0 -0.702412 -1.655373 -1.289955 9 1 0 0.702412 1.655373 1.289955 10 1 0 -1.897480 0.185922 0.639233 11 1 0 -1.541539 1.932219 0.378566 12 1 0 1.897480 -0.185922 -0.639233 13 1 0 -1.578797 0.546660 -1.860561 14 1 0 0.021475 1.304427 -1.530236 15 1 0 -0.021475 -1.304427 1.530236 16 1 0 1.578797 -0.546660 1.860561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 C 2.412090 1.389079 0.000000 4 C 2.021633 2.677894 3.147249 0.000000 5 C 2.677894 2.880302 2.677894 1.389079 0.000000 6 C 3.147249 2.677894 2.021633 2.412090 1.389079 7 H 1.075985 2.130298 3.378376 2.458742 3.480826 8 H 2.121095 1.075802 2.121095 3.201374 3.575748 9 H 3.201374 3.575748 3.201374 2.121095 1.075802 10 H 3.447583 2.776539 2.391635 2.705531 2.127470 11 H 4.037461 3.480826 2.458742 3.378376 2.130298 12 H 1.074239 2.127470 2.705531 2.391635 2.776539 13 H 3.378376 2.130298 1.075985 4.037461 3.480826 14 H 2.705531 2.127470 1.074239 3.447583 2.776539 15 H 2.391635 2.776539 3.447583 1.074239 2.127470 16 H 2.458742 3.480826 4.037461 1.075985 2.130298 6 7 8 9 10 6 C 0.000000 7 H 4.037461 0.000000 8 H 3.201374 2.437743 0.000000 9 H 2.121095 4.044615 4.426116 0.000000 10 H 1.074239 4.165247 2.922382 3.056495 0.000000 11 H 1.075985 5.001250 4.044615 2.437743 1.801165 12 H 3.447583 1.801165 3.056495 2.922382 4.021748 13 H 2.458742 4.251782 2.437743 4.044615 2.545714 14 H 2.391635 3.756703 3.056495 2.922382 3.104840 15 H 2.705531 2.545714 2.922382 3.056495 2.556251 16 H 3.378376 2.633410 4.044615 2.437743 3.756703 11 12 13 14 15 11 H 0.000000 12 H 4.165247 0.000000 13 H 2.633410 3.756703 0.000000 14 H 2.545714 2.556251 1.801165 0.000000 15 H 3.756703 3.104840 4.165247 4.021748 0.000000 16 H 4.251782 2.545714 5.001250 4.165247 1.801165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010816 -1.206045 2 6 0 -0.627260 1.296372 0.000000 3 6 0 0.000000 1.010816 1.206045 4 6 0 0.000000 -1.010816 -1.206045 5 6 0 0.627260 -1.296372 0.000000 6 6 0 0.000000 -1.010816 1.206045 7 1 0 -0.521933 1.208842 -2.125891 8 1 0 -1.695695 1.422056 0.000000 9 1 0 1.695695 -1.422056 0.000000 10 1 0 -1.065253 -1.129268 1.278126 11 1 0 0.521933 -1.208842 2.125891 12 1 0 1.065253 1.129268 -1.278126 13 1 0 -0.521933 1.208842 2.125891 14 1 0 1.065253 1.129268 1.278126 15 1 0 -1.065253 -1.129268 -1.278126 16 1 0 0.521933 -1.208842 -2.125891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916867 4.0302222 2.4703372 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7343865586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000262 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321036 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283669 0.000116146 0.000156434 2 6 -0.000013212 0.000016570 0.000055534 3 6 -0.000002537 0.000343516 0.000020501 4 6 0.000002537 -0.000343516 -0.000020501 5 6 0.000013212 -0.000016570 -0.000055534 6 6 -0.000283669 -0.000116146 -0.000156434 7 1 -0.000069716 -0.000022618 0.000039765 8 1 -0.000020197 -0.000027163 -0.000002910 9 1 0.000020197 0.000027163 0.000002910 10 1 0.000031761 -0.000002159 0.000121270 11 1 0.000069716 0.000022618 -0.000039765 12 1 -0.000031761 0.000002159 -0.000121270 13 1 -0.000034318 -0.000050739 0.000056577 14 1 0.000066342 -0.000075777 -0.000074677 15 1 -0.000066342 0.000075777 0.000074677 16 1 0.000034318 0.000050739 -0.000056577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343516 RMS 0.000109334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169154 RMS 0.000073002 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 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00116 0.00536 0.00822 0.01421 0.02067 Eigenvalues --- 0.02120 0.02124 0.02187 0.02328 0.03063 Eigenvalues --- 0.03542 0.03696 0.03745 0.03875 0.06372 Eigenvalues --- 0.08473 0.08675 0.08983 0.11086 0.11930 Eigenvalues --- 0.12013 0.12565 0.14515 0.15018 0.15032 Eigenvalues --- 0.15487 0.18127 0.31194 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36082 Eigenvalues --- 0.36212 0.36369 0.36538 0.43349 0.45565 Eigenvalues --- 0.45565 0.504171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D38 D5 D33 D11 1 -0.27454 -0.27454 0.27454 0.27454 -0.19361 D30 D26 D15 D21 D6 1 -0.19361 0.19361 0.19361 -0.18906 0.18906 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9686 Tangent TS vect // Eig F Eigenval 1 R1 0.03258 -0.00513 0.00000 0.01421 2 R2 -0.65875 0.63135 0.00000 0.00536 3 R3 0.00172 0.00000 0.00000 0.00822 4 R4 0.00143 0.00000 0.00001 -0.00116 5 R5 -0.03258 0.00513 0.00004 0.02067 6 R6 0.00000 0.00000 0.00000 0.02120 7 R7 0.65875 -0.63135 0.00000 0.02124 8 R8 -0.00172 0.00000 0.00000 0.02187 9 R9 -0.00143 0.00000 0.00000 0.02328 10 R10 -0.03258 0.00513 0.00000 0.03063 11 R11 -0.00143 0.00000 -0.00002 0.03542 12 R12 -0.00172 0.00000 0.00000 0.03696 13 R13 0.03258 -0.00513 0.00000 0.03745 14 R14 0.00000 0.00000 0.00005 0.03875 15 R15 0.00143 0.00000 0.00000 0.06372 16 R16 0.00172 0.00000 0.00000 0.08473 17 A1 0.07337 -0.07443 0.00023 0.08675 18 A2 -0.00252 -0.02171 0.00000 0.08983 19 A3 -0.01440 0.00035 0.00000 0.11086 20 A4 -0.01709 0.02455 0.00000 0.11930 21 A5 0.00885 0.01580 -0.00029 0.12013 22 A6 -0.01565 0.02028 0.00000 0.12565 23 A7 0.00000 0.00000 0.00038 0.14515 24 A8 0.00842 0.00104 0.00000 0.15018 25 A9 -0.00842 -0.00104 0.00000 0.15032 26 A10 -0.07337 0.07443 0.00000 0.15487 27 A11 0.00252 0.02171 0.00000 0.18127 28 A12 0.01440 -0.00035 -0.00013 0.31194 29 A13 0.01709 -0.02455 0.00000 0.36030 30 A14 -0.00885 -0.01580 0.00000 0.36030 31 A15 0.01565 -0.02028 0.00000 0.36030 32 A16 -0.07337 0.07443 0.00000 0.36058 33 A17 -0.00885 -0.01580 0.00000 0.36058 34 A18 0.01709 -0.02455 0.00000 0.36058 35 A19 0.01440 -0.00035 -0.00004 0.36082 36 A20 0.00252 0.02171 0.00001 0.36212 37 A21 0.01565 -0.02028 0.00000 0.36369 38 A22 0.00000 0.00000 0.00006 0.36538 39 A23 -0.00842 -0.00104 0.00000 0.43349 40 A24 0.00842 0.00104 0.00000 0.45565 41 A25 0.07337 -0.07443 0.00000 0.45565 42 A26 0.00885 0.01580 0.00040 0.50417 43 A27 -0.01709 0.02455 0.000001000.00000 44 A28 -0.01440 0.00035 0.000001000.00000 45 A29 -0.00252 -0.02171 0.000001000.00000 46 A30 -0.01565 0.02028 0.000001000.00000 47 D1 0.06168 -0.05664 0.000001000.00000 48 D2 0.06334 -0.05643 0.000001000.00000 49 D3 0.05404 -0.03202 0.000001000.00000 50 D4 0.05570 -0.03181 0.000001000.00000 51 D5 -0.01092 -0.02738 0.000001000.00000 52 D6 -0.00926 -0.02718 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03927 -0.00643 0.000001000.00000 55 D9 0.08788 -0.13248 0.000001000.00000 56 D10 -0.08788 0.13248 0.000001000.00000 57 D11 -0.04861 0.12605 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03927 0.00643 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04861 -0.12605 0.000001000.00000 62 D16 0.06168 -0.05664 0.000001000.00000 63 D17 0.05404 -0.03202 0.000001000.00000 64 D18 -0.01092 -0.02738 0.000001000.00000 65 D19 0.06334 -0.05643 0.000001000.00000 66 D20 0.05570 -0.03181 0.000001000.00000 67 D21 -0.00926 -0.02718 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03927 -0.00643 0.000001000.00000 70 D24 0.08788 -0.13248 0.000001000.00000 71 D25 -0.08788 0.13248 0.000001000.00000 72 D26 -0.04861 0.12605 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03927 0.00643 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04861 -0.12605 0.000001000.00000 77 D31 -0.06168 0.05664 0.000001000.00000 78 D32 -0.06334 0.05643 0.000001000.00000 79 D33 0.01092 0.02738 0.000001000.00000 80 D34 0.00926 0.02718 0.000001000.00000 81 D35 -0.05404 0.03202 0.000001000.00000 82 D36 -0.05570 0.03181 0.000001000.00000 83 D37 -0.06168 0.05664 0.000001000.00000 84 D38 0.01092 0.02738 0.000001000.00000 85 D39 -0.05404 0.03202 0.000001000.00000 86 D40 -0.06334 0.05643 0.000001000.00000 87 D41 0.00926 0.02718 0.000001000.00000 88 D42 -0.05570 0.03181 0.000001000.00000 RFO step: Lambda0=1.420780957D-02 Lambda=-2.66483567D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07644321 RMS(Int)= 0.00634893 Iteration 2 RMS(Cart)= 0.00614611 RMS(Int)= 0.00189172 Iteration 3 RMS(Cart)= 0.00003834 RMS(Int)= 0.00189150 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00189150 ClnCor: largest displacement from symmetrization is 1.08D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00017 0.00000 -0.00246 -0.00441 2.62057 R2 5.94744 -0.00012 0.00000 0.09421 0.09590 6.04334 R3 2.03332 0.00000 0.00000 -0.00353 -0.00353 2.02979 R4 2.03002 -0.00001 0.00000 -0.00350 -0.00350 2.02652 R5 2.62498 0.00017 0.00000 -0.00246 -0.00441 2.62057 R6 2.03297 0.00003 0.00000 0.00019 0.00019 2.03316 R7 5.94744 -0.00012 0.00000 0.09421 0.09590 6.04334 R8 2.03332 0.00000 0.00000 -0.00353 -0.00353 2.02979 R9 2.03002 -0.00001 0.00000 -0.00350 -0.00350 2.02652 R10 2.62498 0.00017 0.00000 -0.00246 -0.00441 2.62057 R11 2.03002 -0.00001 0.00000 -0.00350 -0.00350 2.02652 R12 2.03332 0.00000 0.00000 -0.00353 -0.00353 2.02979 R13 2.62498 0.00017 0.00000 -0.00246 -0.00441 2.62057 R14 2.03297 0.00003 0.00000 0.00019 0.00019 2.03316 R15 2.03002 -0.00001 0.00000 -0.00350 -0.00350 2.02652 R16 2.03332 0.00000 0.00000 -0.00353 -0.00353 2.02979 A1 1.00821 -0.00012 0.00000 -0.02459 -0.02552 0.98269 A2 2.07758 0.00007 0.00000 0.09267 0.09283 2.17041 A3 2.07531 -0.00006 0.00000 -0.03321 -0.03714 2.03816 A4 2.45501 -0.00008 0.00000 -0.01216 -0.01292 2.44208 A5 1.69336 0.00009 0.00000 -0.07419 -0.07627 1.61709 A6 1.98598 0.00002 0.00000 0.01569 0.00987 1.99585 A7 2.10326 -0.00009 0.00000 -0.01837 -0.02182 2.08144 A8 2.06291 0.00005 0.00000 0.01869 0.01948 2.08239 A9 2.06291 0.00005 0.00000 0.01869 0.01948 2.08239 A10 1.00821 -0.00012 0.00000 -0.02459 -0.02552 0.98269 A11 2.07758 0.00007 0.00000 0.09267 0.09283 2.17041 A12 2.07531 -0.00006 0.00000 -0.03321 -0.03714 2.03816 A13 2.45501 -0.00008 0.00000 -0.01216 -0.01292 2.44208 A14 1.69336 0.00009 0.00000 -0.07419 -0.07627 1.61709 A15 1.98598 0.00002 0.00000 0.01569 0.00987 1.99585 A16 1.00821 -0.00012 0.00000 -0.02459 -0.02552 0.98269 A17 1.69336 0.00009 0.00000 -0.07419 -0.07627 1.61709 A18 2.45501 -0.00008 0.00000 -0.01216 -0.01292 2.44208 A19 2.07531 -0.00006 0.00000 -0.03321 -0.03714 2.03816 A20 2.07758 0.00007 0.00000 0.09267 0.09283 2.17041 A21 1.98598 0.00002 0.00000 0.01569 0.00987 1.99585 A22 2.10326 -0.00009 0.00000 -0.01837 -0.02182 2.08144 A23 2.06291 0.00005 0.00000 0.01869 0.01948 2.08239 A24 2.06291 0.00005 0.00000 0.01869 0.01948 2.08239 A25 1.00821 -0.00012 0.00000 -0.02459 -0.02552 0.98269 A26 1.69336 0.00009 0.00000 -0.07419 -0.07627 1.61709 A27 2.45501 -0.00008 0.00000 -0.01216 -0.01292 2.44208 A28 2.07531 -0.00006 0.00000 -0.03321 -0.03714 2.03816 A29 2.07758 0.00007 0.00000 0.09267 0.09283 2.17041 A30 1.98598 0.00002 0.00000 0.01569 0.00987 1.99585 D1 0.76306 0.00010 0.00000 0.11268 0.11207 0.87514 D2 -2.02496 0.00007 0.00000 0.04887 0.04906 -1.97590 D3 3.10329 -0.00003 0.00000 0.06267 0.06105 -3.11884 D4 0.31527 -0.00006 0.00000 -0.00115 -0.00196 0.31330 D5 -0.62362 0.00002 0.00000 0.20581 0.20573 -0.41789 D6 2.87155 -0.00001 0.00000 0.14199 0.14271 3.01426 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04939 0.00010 0.00000 -0.01417 -0.01518 1.03421 D9 -1.43452 0.00001 0.00000 0.13006 0.12781 -1.30671 D10 1.43452 -0.00001 0.00000 -0.13006 -0.12781 1.30671 D11 -0.65768 0.00009 0.00000 -0.14423 -0.14299 -0.80067 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04939 -0.00010 0.00000 0.01417 0.01518 -1.03421 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65768 -0.00009 0.00000 0.14423 0.14299 0.80067 D16 -0.76306 -0.00010 0.00000 -0.11268 -0.11207 -0.87514 D17 -3.10329 0.00003 0.00000 -0.06267 -0.06105 3.11884 D18 0.62362 -0.00002 0.00000 -0.20581 -0.20573 0.41789 D19 2.02496 -0.00007 0.00000 -0.04887 -0.04906 1.97590 D20 -0.31527 0.00006 0.00000 0.00115 0.00196 -0.31330 D21 -2.87155 0.00001 0.00000 -0.14199 -0.14271 -3.01426 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04939 -0.00010 0.00000 0.01417 0.01518 -1.03421 D24 1.43452 -0.00001 0.00000 -0.13006 -0.12781 1.30671 D25 -1.43452 0.00001 0.00000 0.13006 0.12781 -1.30671 D26 0.65768 -0.00009 0.00000 0.14423 0.14299 0.80067 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04939 0.00010 0.00000 -0.01417 -0.01518 1.03421 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65768 0.00009 0.00000 -0.14423 -0.14299 -0.80067 D31 0.76306 0.00010 0.00000 0.11268 0.11207 0.87514 D32 -2.02496 0.00007 0.00000 0.04887 0.04906 -1.97590 D33 -0.62362 0.00002 0.00000 0.20581 0.20573 -0.41789 D34 2.87155 -0.00001 0.00000 0.14199 0.14271 3.01426 D35 3.10329 -0.00003 0.00000 0.06267 0.06105 -3.11884 D36 0.31527 -0.00006 0.00000 -0.00115 -0.00196 0.31330 D37 -0.76306 -0.00010 0.00000 -0.11268 -0.11207 -0.87514 D38 0.62362 -0.00002 0.00000 -0.20581 -0.20573 0.41789 D39 -3.10329 0.00003 0.00000 -0.06267 -0.06105 3.11884 D40 2.02496 -0.00007 0.00000 -0.04887 -0.04906 1.97590 D41 -2.87155 0.00001 0.00000 -0.14199 -0.14271 -3.01426 D42 -0.31527 0.00006 0.00000 0.00115 0.00196 -0.31330 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.212197 0.001800 NO RMS Displacement 0.077287 0.001200 NO Predicted change in Energy=-3.737868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161055 -0.935726 -0.577207 2 6 0 -0.088027 -0.807806 -1.165847 3 6 0 -0.595058 0.459378 -1.411268 4 6 0 0.595058 -0.459378 1.411268 5 6 0 0.088027 0.807806 1.165847 6 6 0 -1.161055 0.935726 0.577207 7 1 0 1.639819 -1.874460 -0.369136 8 1 0 -0.753784 -1.652907 -1.177666 9 1 0 0.753784 1.652907 1.177666 10 1 0 -1.836532 0.110910 0.693082 11 1 0 -1.639819 1.874460 0.369136 12 1 0 1.836532 -0.110910 -0.693082 13 1 0 -1.541780 0.653088 -1.880228 14 1 0 0.117919 1.254402 -1.509333 15 1 0 -0.117919 -1.254402 1.509333 16 1 0 1.541780 -0.653088 1.880228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386747 0.000000 3 C 2.392887 1.386747 0.000000 4 C 2.121625 2.688778 3.197999 0.000000 5 C 2.688778 2.842181 2.688778 1.386747 0.000000 6 C 3.197999 2.688778 2.121625 2.392887 1.386747 7 H 1.074119 2.181273 3.395220 2.502763 3.458147 8 H 2.131082 1.075903 2.131082 3.153802 3.500829 9 H 3.153802 3.500829 3.153802 2.131082 1.075903 10 H 3.419738 2.712365 2.467990 2.598778 2.100737 11 H 4.078922 3.458147 2.502763 3.395220 2.181273 12 H 1.072388 2.100737 2.598778 2.467990 2.712365 13 H 3.395220 2.181273 1.074119 4.078922 3.458147 14 H 2.598778 2.100737 1.072388 3.419738 2.712365 15 H 2.467990 2.712365 3.419738 1.072388 2.100737 16 H 2.502763 3.458147 4.078922 1.074119 2.181273 6 7 8 9 10 6 C 0.000000 7 H 4.078922 0.000000 8 H 3.153802 2.536168 0.000000 9 H 2.131082 3.952211 4.329983 0.000000 10 H 1.072388 4.141862 2.789819 3.053246 0.000000 11 H 1.074119 5.035422 3.952211 2.536168 1.803814 12 H 3.419738 1.803814 3.053246 2.789819 3.932182 13 H 2.502763 4.335260 2.536168 3.952211 2.646273 14 H 2.467990 3.661421 3.053246 2.789819 3.158811 15 H 2.598778 2.646273 2.789819 3.053246 2.341788 16 H 3.395220 2.561445 3.952211 2.536168 3.661421 11 12 13 14 15 11 H 0.000000 12 H 4.141862 0.000000 13 H 2.561445 3.661421 0.000000 14 H 2.646273 2.341788 1.803814 0.000000 15 H 3.661421 3.158811 4.141862 3.932182 0.000000 16 H 4.335260 2.646273 5.035422 4.141862 1.803814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.060812 -1.196443 2 6 0 -0.674970 1.250565 0.000000 3 6 0 0.000000 1.060812 1.196443 4 6 0 0.000000 -1.060812 -1.196443 5 6 0 0.674970 -1.250565 0.000000 6 6 0 0.000000 -1.060812 1.196443 7 1 0 -0.435823 1.204287 -2.167630 8 1 0 -1.750623 1.273777 0.000000 9 1 0 1.750623 -1.273777 0.000000 10 1 0 -1.067065 -1.164429 1.170894 11 1 0 0.435823 -1.204287 2.167630 12 1 0 1.067065 1.164429 -1.170894 13 1 0 -0.435823 1.204287 2.167630 14 1 0 1.067065 1.164429 1.170894 15 1 0 -1.067065 -1.164429 -1.170894 16 1 0 0.435823 -1.204287 -2.167630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827164 3.9298619 2.4691302 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9862768006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.67D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000000 0.000000 -0.009694 Ang= -1.11 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612122713 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008344772 0.005507997 0.009419419 2 6 0.002848024 -0.004062496 -0.012791693 3 6 0.000538509 -0.001549120 0.013638509 4 6 -0.000538509 0.001549120 -0.013638509 5 6 -0.002848024 0.004062496 0.012791693 6 6 0.008344772 -0.005507997 -0.009419419 7 1 -0.005002651 -0.002286367 -0.003476294 8 1 0.001011367 -0.000070096 -0.002246676 9 1 -0.001011367 0.000070096 0.002246676 10 1 -0.003722617 0.001333867 0.000535903 11 1 0.005002651 0.002286367 0.003476294 12 1 0.003722617 -0.001333867 -0.000535903 13 1 0.000208083 -0.006425914 -0.001001470 14 1 -0.001154614 0.002540737 -0.002852331 15 1 0.001154614 -0.002540737 0.002852331 16 1 -0.000208083 0.006425914 0.001001470 ------------------------------------------------------------------- Cartesian Forces: Max 0.013638509 RMS 0.005355064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007761895 RMS 0.003754291 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00521 0.00896 0.01475 0.01530 0.02049 Eigenvalues --- 0.02148 0.02372 0.02389 0.02431 0.03073 Eigenvalues --- 0.03510 0.03655 0.03708 0.04107 0.05827 Eigenvalues --- 0.07811 0.08012 0.09180 0.11640 0.12375 Eigenvalues --- 0.12388 0.12737 0.14555 0.15261 0.15276 Eigenvalues --- 0.15400 0.17749 0.30667 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36090 Eigenvalues --- 0.36221 0.36369 0.36529 0.43124 0.45565 Eigenvalues --- 0.45565 0.511831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D11 1 0.26405 0.26405 0.23248 0.23248 0.23248 D30 D25 D9 D10 D24 1 0.23248 0.22876 0.22876 0.22876 0.22876 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9912 Tangent TS vect // Eig F Eigenval 1 R1 0.03126 -0.00496 0.00000 0.01475 2 R2 -0.65232 0.64410 0.00000 0.00896 3 R3 0.00171 0.00000 0.00000 0.00521 4 R4 0.00142 0.00000 -0.01062 0.01530 5 R5 -0.03126 0.00496 0.00208 0.02049 6 R6 0.00000 0.00000 0.00000 0.02148 7 R7 0.65232 -0.64410 0.00000 0.02372 8 R8 -0.00171 0.00000 0.00000 0.02389 9 R9 -0.00142 0.00000 0.00000 0.02431 10 R10 -0.03126 0.00496 0.00000 0.03073 11 R11 -0.00142 0.00000 0.00000 0.03510 12 R12 -0.00171 0.00000 0.00086 0.03655 13 R13 0.03126 -0.00496 0.00000 0.03708 14 R14 0.00000 0.00000 -0.00705 0.04107 15 R15 0.00142 0.00000 0.00000 0.05827 16 R16 0.00171 0.00000 0.00000 0.07811 17 A1 0.07314 -0.07593 0.00000 0.08012 18 A2 0.00199 -0.01176 -0.01034 0.09180 19 A3 -0.00891 0.00779 0.00000 0.11640 20 A4 -0.02749 0.02030 0.00000 0.12375 21 A5 0.01247 0.00972 0.01013 0.12388 22 A6 -0.01641 0.01841 0.00000 0.12737 23 A7 0.00000 0.00000 0.00000 0.14555 24 A8 0.00344 0.00105 0.00000 0.15261 25 A9 -0.00344 -0.00105 0.00000 0.15276 26 A10 -0.07314 0.07593 -0.02000 0.15400 27 A11 -0.00199 0.01176 0.00000 0.17749 28 A12 0.00891 -0.00779 0.00647 0.30667 29 A13 0.02749 -0.02030 0.00000 0.36030 30 A14 -0.01247 -0.00972 0.00000 0.36030 31 A15 0.01641 -0.01841 0.00000 0.36030 32 A16 -0.07314 0.07593 0.00000 0.36058 33 A17 -0.01247 -0.00972 0.00000 0.36058 34 A18 0.02749 -0.02030 0.00000 0.36058 35 A19 0.00891 -0.00779 0.00206 0.36090 36 A20 -0.00199 0.01176 -0.00277 0.36221 37 A21 0.01641 -0.01841 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00006 0.36529 39 A23 -0.00344 -0.00105 0.00000 0.43124 40 A24 0.00344 0.00105 0.00000 0.45565 41 A25 0.07314 -0.07593 0.00000 0.45565 42 A26 0.01247 0.00972 -0.02024 0.51183 43 A27 -0.02749 0.02030 0.000001000.00000 44 A28 -0.00891 0.00779 0.000001000.00000 45 A29 0.00199 -0.01176 0.000001000.00000 46 A30 -0.01641 0.01841 0.000001000.00000 47 D1 0.07087 -0.06701 0.000001000.00000 48 D2 0.07145 -0.06684 0.000001000.00000 49 D3 0.05985 -0.06303 0.000001000.00000 50 D4 0.06042 -0.06285 0.000001000.00000 51 D5 -0.00632 -0.01981 0.000001000.00000 52 D6 -0.00574 -0.01963 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04554 -0.02848 0.000001000.00000 55 D9 0.09018 -0.10605 0.000001000.00000 56 D10 -0.09018 0.10605 0.000001000.00000 57 D11 -0.04464 0.07757 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04554 0.02848 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04464 -0.07757 0.000001000.00000 62 D16 0.07087 -0.06701 0.000001000.00000 63 D17 0.05985 -0.06303 0.000001000.00000 64 D18 -0.00632 -0.01981 0.000001000.00000 65 D19 0.07145 -0.06684 0.000001000.00000 66 D20 0.06042 -0.06285 0.000001000.00000 67 D21 -0.00574 -0.01963 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04554 -0.02848 0.000001000.00000 70 D24 0.09018 -0.10605 0.000001000.00000 71 D25 -0.09018 0.10605 0.000001000.00000 72 D26 -0.04464 0.07757 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04554 0.02848 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04464 -0.07757 0.000001000.00000 77 D31 -0.07087 0.06701 0.000001000.00000 78 D32 -0.07145 0.06684 0.000001000.00000 79 D33 0.00632 0.01981 0.000001000.00000 80 D34 0.00574 0.01963 0.000001000.00000 81 D35 -0.05985 0.06303 0.000001000.00000 82 D36 -0.06042 0.06285 0.000001000.00000 83 D37 -0.07087 0.06701 0.000001000.00000 84 D38 0.00632 0.01981 0.000001000.00000 85 D39 -0.05985 0.06303 0.000001000.00000 86 D40 -0.07145 0.06684 0.000001000.00000 87 D41 0.00574 0.01963 0.000001000.00000 88 D42 -0.06042 0.06285 0.000001000.00000 RFO step: Lambda0=1.475213083D-02 Lambda=-1.06429300D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05934620 RMS(Int)= 0.00283481 Iteration 2 RMS(Cart)= 0.00351315 RMS(Int)= 0.00072209 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00072201 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072201 ClnCor: largest displacement from symmetrization is 9.48D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62057 -0.00776 0.00000 -0.00174 -0.00242 2.61815 R2 6.04334 0.00311 0.00000 -0.04572 -0.04490 5.99844 R3 2.02979 -0.00091 0.00000 0.00105 0.00105 2.03084 R4 2.02652 0.00138 0.00000 0.00312 0.00312 2.02964 R5 2.62057 -0.00776 0.00000 -0.00173 -0.00242 2.61815 R6 2.03316 -0.00055 0.00000 0.00009 0.00009 2.03325 R7 6.04334 0.00311 0.00000 -0.04749 -0.04490 5.99844 R8 2.02979 -0.00091 0.00000 0.00105 0.00105 2.03084 R9 2.02652 0.00138 0.00000 0.00312 0.00312 2.02964 R10 2.62057 -0.00776 0.00000 -0.00173 -0.00242 2.61815 R11 2.02652 0.00138 0.00000 0.00312 0.00312 2.02964 R12 2.02979 -0.00091 0.00000 0.00105 0.00105 2.03084 R13 2.62057 -0.00776 0.00000 -0.00174 -0.00242 2.61815 R14 2.03316 -0.00055 0.00000 0.00009 0.00009 2.03325 R15 2.02652 0.00138 0.00000 0.00312 0.00312 2.02964 R16 2.02979 -0.00091 0.00000 0.00105 0.00105 2.03084 A1 0.98269 0.00596 0.00000 0.02385 0.02292 1.00561 A2 2.17041 -0.00630 0.00000 -0.06753 -0.06730 2.10311 A3 2.03816 0.00411 0.00000 0.03775 0.03628 2.07444 A4 2.44208 0.00074 0.00000 0.00379 0.00382 2.44591 A5 1.61709 -0.00125 0.00000 0.04553 0.04477 1.66186 A6 1.99585 0.00065 0.00000 -0.00143 -0.00312 1.99273 A7 2.08144 0.00494 0.00000 0.02422 0.02258 2.10402 A8 2.08239 -0.00292 0.00000 -0.01823 -0.01790 2.06449 A9 2.08239 -0.00292 0.00000 -0.01823 -0.01790 2.06449 A10 0.98269 0.00596 0.00000 0.02405 0.02292 1.00561 A11 2.17041 -0.00630 0.00000 -0.06750 -0.06730 2.10311 A12 2.03816 0.00411 0.00000 0.03773 0.03628 2.07444 A13 2.44208 0.00074 0.00000 0.00374 0.00382 2.44591 A14 1.61709 -0.00125 0.00000 0.04550 0.04477 1.66186 A15 1.99585 0.00065 0.00000 -0.00148 -0.00312 1.99273 A16 0.98269 0.00596 0.00000 0.02405 0.02292 1.00561 A17 1.61709 -0.00125 0.00000 0.04550 0.04477 1.66186 A18 2.44208 0.00074 0.00000 0.00374 0.00382 2.44591 A19 2.03816 0.00411 0.00000 0.03773 0.03628 2.07444 A20 2.17041 -0.00630 0.00000 -0.06750 -0.06730 2.10311 A21 1.99585 0.00065 0.00000 -0.00148 -0.00312 1.99273 A22 2.08144 0.00494 0.00000 0.02422 0.02258 2.10402 A23 2.08239 -0.00292 0.00000 -0.01823 -0.01790 2.06449 A24 2.08239 -0.00292 0.00000 -0.01823 -0.01790 2.06449 A25 0.98269 0.00596 0.00000 0.02385 0.02292 1.00561 A26 1.61709 -0.00125 0.00000 0.04553 0.04477 1.66186 A27 2.44208 0.00074 0.00000 0.00379 0.00382 2.44591 A28 2.03816 0.00411 0.00000 0.03775 0.03628 2.07444 A29 2.17041 -0.00630 0.00000 -0.06753 -0.06730 2.10311 A30 1.99585 0.00065 0.00000 -0.00143 -0.00312 1.99273 D1 0.87514 -0.00661 0.00000 -0.07951 -0.07932 0.79582 D2 -1.97590 -0.00271 0.00000 -0.02951 -0.02920 -2.00510 D3 -3.11884 -0.00194 0.00000 -0.04758 -0.04809 3.11625 D4 0.31330 0.00196 0.00000 0.00242 0.00203 0.31533 D5 -0.41789 -0.00567 0.00000 -0.12862 -0.12858 -0.54647 D6 3.01426 -0.00177 0.00000 -0.07862 -0.07846 2.93580 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.03421 -0.00403 0.00000 -0.00494 -0.00554 1.02867 D9 -1.30671 -0.00407 0.00000 -0.08416 -0.08499 -1.39170 D10 1.30671 0.00407 0.00000 0.08416 0.08499 1.39170 D11 -0.80067 0.00004 0.00000 0.07921 0.07944 -0.72123 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.03421 0.00403 0.00000 0.00494 0.00554 -1.02867 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.80067 -0.00004 0.00000 -0.07921 -0.07944 0.72123 D16 -0.87514 0.00661 0.00000 0.07933 0.07932 -0.79582 D17 3.11884 0.00194 0.00000 0.04741 0.04809 -3.11625 D18 0.41789 0.00567 0.00000 0.12857 0.12858 0.54647 D19 1.97590 0.00271 0.00000 0.02933 0.02920 2.00510 D20 -0.31330 -0.00196 0.00000 -0.00259 -0.00203 -0.31533 D21 -3.01426 0.00177 0.00000 0.07857 0.07846 -2.93580 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.03421 0.00403 0.00000 0.00486 0.00554 -1.02867 D24 1.30671 0.00407 0.00000 0.08387 0.08499 1.39170 D25 -1.30671 -0.00407 0.00000 -0.08387 -0.08499 -1.39170 D26 0.80067 -0.00004 0.00000 -0.07900 -0.07944 0.72123 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.03421 -0.00403 0.00000 -0.00486 -0.00554 1.02867 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.80067 0.00004 0.00000 0.07900 0.07944 -0.72123 D31 0.87514 -0.00661 0.00000 -0.07933 -0.07932 0.79582 D32 -1.97590 -0.00271 0.00000 -0.02933 -0.02920 -2.00510 D33 -0.41789 -0.00567 0.00000 -0.12857 -0.12858 -0.54647 D34 3.01426 -0.00177 0.00000 -0.07857 -0.07846 2.93580 D35 -3.11884 -0.00194 0.00000 -0.04741 -0.04809 3.11625 D36 0.31330 0.00196 0.00000 0.00259 0.00203 0.31533 D37 -0.87514 0.00661 0.00000 0.07951 0.07932 -0.79582 D38 0.41789 0.00567 0.00000 0.12862 0.12858 0.54647 D39 3.11884 0.00194 0.00000 0.04758 0.04809 -3.11625 D40 1.97590 0.00271 0.00000 0.02951 0.02920 2.00510 D41 -3.01426 0.00177 0.00000 0.07862 0.07846 -2.93580 D42 -0.31330 -0.00196 0.00000 -0.00242 -0.00203 -0.31533 Item Value Threshold Converged? Maximum Force 0.007762 0.000450 NO RMS Force 0.003754 0.000300 NO Maximum Displacement 0.164170 0.001800 NO RMS Displacement 0.060418 0.001200 NO Predicted change in Energy=-6.512131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148398 -0.947184 -0.550431 2 6 0 -0.067468 -0.801421 -1.198453 3 6 0 -0.617585 0.455761 -1.389180 4 6 0 0.617585 -0.455761 1.389180 5 6 0 0.067468 0.801421 1.198453 6 6 0 -1.148398 0.947184 0.550431 7 1 0 1.563194 -1.924230 -0.382344 8 1 0 -0.716461 -1.657146 -1.263342 9 1 0 0.716461 1.657146 1.263342 10 1 0 -1.881758 0.167957 0.642899 11 1 0 -1.563194 1.924230 0.382344 12 1 0 1.881758 -0.167957 -0.642899 13 1 0 -1.571699 0.566213 -1.871253 14 1 0 0.039937 1.295235 -1.517667 15 1 0 -0.039937 -1.295235 1.517667 16 1 0 1.571699 -0.566213 1.871253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385464 0.000000 3 C 2.406335 1.385464 0.000000 4 C 2.070109 2.699004 3.174240 0.000000 5 C 2.699004 2.886601 2.699004 1.385464 0.000000 6 C 3.174240 2.699004 2.070109 2.406335 1.385464 7 H 1.074676 2.141447 3.381401 2.487745 3.487877 8 H 2.118959 1.075950 2.118959 3.202949 3.566445 9 H 3.202949 3.566445 3.202949 2.118959 1.075950 10 H 3.442299 2.760782 2.410459 2.681916 2.123535 11 H 4.058056 3.487877 2.487745 3.381401 2.141447 12 H 1.074040 2.123535 2.681916 2.410459 2.760782 13 H 3.381401 2.141447 1.074676 4.058056 3.487877 14 H 2.681916 2.123535 1.074040 3.442299 2.760782 15 H 2.410459 2.760782 3.442299 1.074040 2.123535 16 H 2.487745 3.487877 4.058056 1.074676 2.141447 6 7 8 9 10 6 C 0.000000 7 H 4.058056 0.000000 8 H 3.202949 2.458519 0.000000 9 H 2.118959 4.031315 4.407032 0.000000 10 H 1.074040 4.158854 2.884905 3.058329 0.000000 11 H 1.074676 5.016941 4.031315 2.458519 1.803848 12 H 3.442299 1.803848 3.058329 2.884905 3.991261 13 H 2.487745 4.271617 2.458519 4.031315 2.564314 14 H 2.410459 3.738212 3.058329 2.884905 3.103501 15 H 2.681916 2.564314 2.884905 3.058329 2.509672 16 H 3.381401 2.631156 4.031315 2.458519 3.738212 11 12 13 14 15 11 H 0.000000 12 H 4.158854 0.000000 13 H 2.631156 3.738212 0.000000 14 H 2.564314 2.509672 1.803848 0.000000 15 H 3.738212 3.103501 4.158854 3.991261 0.000000 16 H 4.271617 2.564314 5.016941 4.158854 1.803848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.035055 -1.203168 2 6 0 -0.635518 1.295852 0.000000 3 6 0 0.000000 1.035055 1.203168 4 6 0 0.000000 -1.035055 -1.203168 5 6 0 0.635518 -1.295852 0.000000 6 6 0 0.000000 -1.035055 1.203168 7 1 0 -0.502411 1.215865 -2.135809 8 1 0 -1.707038 1.393378 0.000000 9 1 0 1.707038 -1.393378 0.000000 10 1 0 -1.069039 -1.124760 1.254836 11 1 0 0.502411 -1.215865 2.135809 12 1 0 1.069039 1.124760 -1.254836 13 1 0 -0.502411 1.215865 2.135809 14 1 0 1.069039 1.124760 1.254836 15 1 0 -1.069039 -1.124760 -1.254836 16 1 0 0.502411 -1.215865 -2.135809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941167 3.9516632 2.4493751 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0912953586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.27D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 0.008872 Ang= 1.02 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618565215 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044192 0.003295839 0.005038318 2 6 -0.000298614 -0.001256482 -0.001472940 3 6 0.000239351 0.003140799 0.005131009 4 6 -0.000239351 -0.003140799 -0.005131009 5 6 0.000298614 0.001256482 0.001472940 6 6 -0.000044192 -0.003295839 -0.005038318 7 1 -0.001049593 -0.000772521 -0.000775483 8 1 0.000459382 -0.000227212 -0.001347276 9 1 -0.000459382 0.000227212 0.001347276 10 1 -0.000611219 0.000994159 0.001654089 11 1 0.001049593 0.000772521 0.000775483 12 1 0.000611219 -0.000994159 -0.001654089 13 1 -0.000183325 -0.001460707 -0.000364051 14 1 -0.000051682 -0.000467533 -0.001968932 15 1 0.000051682 0.000467533 0.001968932 16 1 0.000183325 0.001460707 0.000364051 ------------------------------------------------------------------- Cartesian Forces: Max 0.005131009 RMS 0.001949456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001360554 RMS 0.000569937 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 6 7 8 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 --- 0.00530 0.00851 0.01400 0.01456 0.02079 Eigenvalues --- 0.02167 0.02247 0.02259 0.02384 0.03025 Eigenvalues --- 0.03356 0.03656 0.03706 0.03989 0.06196 Eigenvalues --- 0.08252 0.08665 0.09104 0.11252 0.12061 Eigenvalues --- 0.12351 0.12677 0.15082 0.15088 0.15164 Eigenvalues --- 0.15616 0.18046 0.30960 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36093 Eigenvalues --- 0.36229 0.36369 0.36528 0.43335 0.45565 Eigenvalues --- 0.45565 0.513641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D15 D30 1 0.26616 0.26616 0.23177 0.23177 0.23177 D11 D9 D25 D24 D10 1 0.23177 0.22912 0.22912 0.22912 0.22912 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9814 Tangent TS vect // Eig F Eigenval 1 R1 0.03257 -0.00527 0.00000 0.01456 2 R2 -0.65701 0.64029 0.00000 0.00851 3 R3 0.00172 0.00000 -0.00502 0.01400 4 R4 0.00143 0.00000 0.00000 0.00530 5 R5 -0.03257 0.00527 0.00022 0.02079 6 R6 0.00000 0.00000 0.00000 0.02167 7 R7 0.65701 -0.64029 0.00000 0.02247 8 R8 -0.00172 0.00000 0.00000 0.02259 9 R9 -0.00143 0.00000 0.00000 0.02384 10 R10 -0.03257 0.00527 0.00000 0.03025 11 R11 -0.00143 0.00000 0.00038 0.03356 12 R12 -0.00172 0.00000 0.00000 0.03656 13 R13 0.03257 -0.00527 0.00000 0.03706 14 R14 0.00000 0.00000 -0.00095 0.03989 15 R15 0.00143 0.00000 0.00000 0.06196 16 R16 0.00172 0.00000 0.00000 0.08252 17 A1 0.07415 -0.07630 0.00000 0.08665 18 A2 -0.00112 -0.01686 -0.00100 0.09104 19 A3 -0.01203 0.00372 0.00000 0.11252 20 A4 -0.02010 0.02272 0.00000 0.12061 21 A5 0.00856 0.01415 0.00034 0.12351 22 A6 -0.01564 0.02034 0.00000 0.12677 23 A7 0.00000 0.00000 0.00000 0.15082 24 A8 0.00716 0.00102 0.00000 0.15088 25 A9 -0.00716 -0.00102 0.00000 0.15164 26 A10 -0.07415 0.07630 0.00001 0.15616 27 A11 0.00112 0.01686 0.00000 0.18046 28 A12 0.01203 -0.00372 -0.00033 0.30960 29 A13 0.02010 -0.02272 0.00000 0.36030 30 A14 -0.00856 -0.01415 0.00000 0.36030 31 A15 0.01564 -0.02034 0.00000 0.36030 32 A16 -0.07415 0.07630 0.00000 0.36058 33 A17 -0.00856 -0.01415 0.00000 0.36058 34 A18 0.02010 -0.02272 0.00000 0.36058 35 A19 0.01203 -0.00372 -0.00013 0.36093 36 A20 0.00112 0.01686 0.00029 0.36229 37 A21 0.01564 -0.02034 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00016 0.36528 39 A23 -0.00716 -0.00102 0.00000 0.43335 40 A24 0.00716 0.00102 0.00000 0.45565 41 A25 0.07415 -0.07630 0.00000 0.45565 42 A26 0.00856 0.01415 0.00098 0.51364 43 A27 -0.02010 0.02272 0.000001000.00000 44 A28 -0.01203 0.00372 0.000001000.00000 45 A29 -0.00112 -0.01686 0.000001000.00000 46 A30 -0.01564 0.02034 0.000001000.00000 47 D1 0.06382 -0.05958 0.000001000.00000 48 D2 0.06519 -0.05939 0.000001000.00000 49 D3 0.05588 -0.04323 0.000001000.00000 50 D4 0.05725 -0.04304 0.000001000.00000 51 D5 -0.01027 -0.02183 0.000001000.00000 52 D6 -0.00890 -0.02163 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.04091 -0.01584 0.000001000.00000 55 D9 0.08852 -0.12109 0.000001000.00000 56 D10 -0.08852 0.12109 0.000001000.00000 57 D11 -0.04761 0.10526 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.04091 0.01584 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04761 -0.10526 0.000001000.00000 62 D16 0.06382 -0.05958 0.000001000.00000 63 D17 0.05588 -0.04323 0.000001000.00000 64 D18 -0.01027 -0.02183 0.000001000.00000 65 D19 0.06519 -0.05939 0.000001000.00000 66 D20 0.05725 -0.04304 0.000001000.00000 67 D21 -0.00890 -0.02163 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.04091 -0.01584 0.000001000.00000 70 D24 0.08852 -0.12109 0.000001000.00000 71 D25 -0.08852 0.12109 0.000001000.00000 72 D26 -0.04761 0.10526 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.04091 0.01584 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04761 -0.10526 0.000001000.00000 77 D31 -0.06382 0.05958 0.000001000.00000 78 D32 -0.06519 0.05939 0.000001000.00000 79 D33 0.01027 0.02183 0.000001000.00000 80 D34 0.00890 0.02163 0.000001000.00000 81 D35 -0.05588 0.04323 0.000001000.00000 82 D36 -0.05725 0.04304 0.000001000.00000 83 D37 -0.06382 0.05958 0.000001000.00000 84 D38 0.01027 0.02183 0.000001000.00000 85 D39 -0.05588 0.04323 0.000001000.00000 86 D40 -0.06519 0.05939 0.000001000.00000 87 D41 0.00890 0.02163 0.000001000.00000 88 D42 -0.05725 0.04304 0.000001000.00000 RFO step: Lambda0=1.456089793D-02 Lambda=-1.65106899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01892636 RMS(Int)= 0.00069565 Iteration 2 RMS(Cart)= 0.00062653 RMS(Int)= 0.00044663 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00044663 ClnCor: largest displacement from symmetrization is 3.61D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61815 0.00056 0.00000 0.00889 0.00853 2.62668 R2 5.99844 -0.00115 0.00000 -0.06252 -0.06229 5.93616 R3 2.03084 0.00018 0.00000 0.00353 0.00353 2.03437 R4 2.02964 -0.00016 0.00000 -0.00027 -0.00027 2.02937 R5 2.61815 0.00056 0.00000 0.00889 0.00853 2.62668 R6 2.03325 -0.00002 0.00000 -0.00048 -0.00048 2.03277 R7 5.99844 -0.00115 0.00000 -0.06186 -0.06229 5.93616 R8 2.03084 0.00018 0.00000 0.00353 0.00353 2.03437 R9 2.02964 -0.00016 0.00000 -0.00027 -0.00027 2.02937 R10 2.61815 0.00056 0.00000 0.00889 0.00853 2.62668 R11 2.02964 -0.00016 0.00000 -0.00027 -0.00027 2.02937 R12 2.03084 0.00018 0.00000 0.00353 0.00353 2.03437 R13 2.61815 0.00056 0.00000 0.00889 0.00853 2.62668 R14 2.03325 -0.00002 0.00000 -0.00048 -0.00048 2.03277 R15 2.02964 -0.00016 0.00000 -0.00027 -0.00027 2.02937 R16 2.03084 0.00018 0.00000 0.00353 0.00353 2.03437 A1 1.00561 -0.00009 0.00000 0.00003 0.00021 1.00582 A2 2.10311 -0.00045 0.00000 -0.02664 -0.02671 2.07641 A3 2.07444 0.00026 0.00000 0.00049 -0.00020 2.07424 A4 2.44591 0.00002 0.00000 0.01088 0.01040 2.45630 A5 1.66186 0.00075 0.00000 0.03734 0.03685 1.69871 A6 1.99273 -0.00021 0.00000 -0.00703 -0.00859 1.98413 A7 2.10402 -0.00025 0.00000 -0.00304 -0.00358 2.10044 A8 2.06449 0.00007 0.00000 -0.00020 0.00000 2.06449 A9 2.06449 0.00007 0.00000 -0.00019 0.00000 2.06449 A10 1.00561 -0.00009 0.00000 -0.00005 0.00021 1.00582 A11 2.10311 -0.00045 0.00000 -0.02666 -0.02671 2.07641 A12 2.07444 0.00026 0.00000 0.00050 -0.00020 2.07424 A13 2.44591 0.00002 0.00000 0.01090 0.01040 2.45630 A14 1.66186 0.00075 0.00000 0.03736 0.03685 1.69871 A15 1.99273 -0.00021 0.00000 -0.00700 -0.00859 1.98413 A16 1.00561 -0.00009 0.00000 -0.00005 0.00021 1.00582 A17 1.66186 0.00075 0.00000 0.03736 0.03685 1.69871 A18 2.44591 0.00002 0.00000 0.01090 0.01040 2.45630 A19 2.07444 0.00026 0.00000 0.00050 -0.00020 2.07424 A20 2.10311 -0.00045 0.00000 -0.02666 -0.02671 2.07641 A21 1.99273 -0.00021 0.00000 -0.00700 -0.00859 1.98413 A22 2.10402 -0.00025 0.00000 -0.00304 -0.00358 2.10044 A23 2.06449 0.00007 0.00000 -0.00019 0.00000 2.06449 A24 2.06449 0.00007 0.00000 -0.00020 0.00000 2.06449 A25 1.00561 -0.00009 0.00000 0.00003 0.00021 1.00582 A26 1.66186 0.00075 0.00000 0.03734 0.03685 1.69871 A27 2.44591 0.00002 0.00000 0.01088 0.01040 2.45630 A28 2.07444 0.00026 0.00000 0.00049 -0.00020 2.07424 A29 2.10311 -0.00045 0.00000 -0.02664 -0.02671 2.07641 A30 1.99273 -0.00021 0.00000 -0.00703 -0.00859 1.98413 D1 0.79582 -0.00058 0.00000 -0.03136 -0.03161 0.76421 D2 -2.00510 -0.00022 0.00000 -0.02008 -0.02014 -2.02523 D3 3.11625 -0.00043 0.00000 -0.00979 -0.01024 3.10601 D4 0.31533 -0.00007 0.00000 0.00149 0.00123 0.31656 D5 -0.54647 -0.00136 0.00000 -0.08262 -0.08247 -0.62895 D6 2.93580 -0.00100 0.00000 -0.07134 -0.07100 2.86479 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.02867 0.00018 0.00000 0.02500 0.02500 1.05367 D9 -1.39170 -0.00083 0.00000 -0.04772 -0.04811 -1.43981 D10 1.39170 0.00083 0.00000 0.04772 0.04811 1.43981 D11 -0.72123 0.00102 0.00000 0.07272 0.07311 -0.64812 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.02867 -0.00018 0.00000 -0.02500 -0.02500 -1.05367 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.72123 -0.00102 0.00000 -0.07272 -0.07311 0.64812 D16 -0.79582 0.00058 0.00000 0.03143 0.03161 -0.76421 D17 -3.11625 0.00043 0.00000 0.00984 0.01024 -3.10601 D18 0.54647 0.00136 0.00000 0.08264 0.08247 0.62895 D19 2.00510 0.00022 0.00000 0.02014 0.02014 2.02523 D20 -0.31533 0.00007 0.00000 -0.00144 -0.00123 -0.31656 D21 -2.93580 0.00100 0.00000 0.07136 0.07100 -2.86479 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.02867 -0.00018 0.00000 -0.02498 -0.02500 -1.05367 D24 1.39170 0.00083 0.00000 0.04785 0.04811 1.43981 D25 -1.39170 -0.00083 0.00000 -0.04785 -0.04811 -1.43981 D26 0.72123 -0.00102 0.00000 -0.07283 -0.07311 0.64812 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.02867 0.00018 0.00000 0.02498 0.02500 1.05367 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.72123 0.00102 0.00000 0.07283 0.07311 -0.64812 D31 0.79582 -0.00058 0.00000 -0.03143 -0.03161 0.76421 D32 -2.00510 -0.00022 0.00000 -0.02014 -0.02014 -2.02523 D33 -0.54647 -0.00136 0.00000 -0.08264 -0.08247 -0.62895 D34 2.93580 -0.00100 0.00000 -0.07136 -0.07100 2.86479 D35 3.11625 -0.00043 0.00000 -0.00984 -0.01024 3.10601 D36 0.31533 -0.00007 0.00000 0.00144 0.00123 0.31656 D37 -0.79582 0.00058 0.00000 0.03136 0.03161 -0.76421 D38 0.54647 0.00136 0.00000 0.08262 0.08247 0.62895 D39 -3.11625 0.00043 0.00000 0.00979 0.01024 -3.10601 D40 2.00510 0.00022 0.00000 0.02008 0.02014 2.02523 D41 -2.93580 0.00100 0.00000 0.07134 0.07100 -2.86479 D42 -0.31533 0.00007 0.00000 -0.00149 -0.00123 -0.31656 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.052389 0.001800 NO RMS Displacement 0.019003 0.001200 NO Predicted change in Energy=-9.166435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144772 -0.939779 -0.522708 2 6 0 -0.063217 -0.793788 -1.194637 3 6 0 -0.625152 0.466296 -1.363328 4 6 0 0.625152 -0.466296 1.363328 5 6 0 0.063217 0.793788 1.194637 6 6 0 -1.144772 0.939779 0.522708 7 1 0 1.543436 -1.928924 -0.375720 8 1 0 -0.703171 -1.653633 -1.285447 9 1 0 0.703171 1.653633 1.285447 10 1 0 -1.898549 0.184230 0.641929 11 1 0 -1.543436 1.928924 0.375720 12 1 0 1.898549 -0.184230 -0.641929 13 1 0 -1.577580 0.550496 -1.858038 14 1 0 0.024219 1.304788 -1.532137 15 1 0 -0.024219 -1.304788 1.532137 16 1 0 1.577580 -0.550496 1.858038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389978 0.000000 3 C 2.411704 1.389978 0.000000 4 C 2.012790 2.669136 3.141280 0.000000 5 C 2.669136 2.871413 2.669136 1.389978 0.000000 6 C 3.141280 2.669136 2.012790 2.411704 1.389978 7 H 1.076544 2.130843 3.378642 2.450881 3.474223 8 H 2.122793 1.075695 2.122793 3.192212 3.567637 9 H 3.192212 3.567637 3.192212 2.122793 1.075695 10 H 3.446966 2.774515 2.392103 2.704195 2.127340 11 H 4.032752 3.474223 2.450881 3.378642 2.130843 12 H 1.073894 2.127340 2.704195 2.392103 2.774515 13 H 3.378642 2.130843 1.076544 4.032752 3.474223 14 H 2.704195 2.127340 1.073894 3.446966 2.774515 15 H 2.392103 2.774515 3.446966 1.073894 2.127340 16 H 2.450881 3.474223 4.032752 1.076544 2.130843 6 7 8 9 10 6 C 0.000000 7 H 4.032752 0.000000 8 H 3.192212 2.439392 0.000000 9 H 2.122793 4.037354 4.418744 0.000000 10 H 1.073894 4.165128 2.919151 3.056503 0.000000 11 H 1.076544 4.997643 4.037354 2.439392 1.800258 12 H 3.446966 1.800258 3.056503 2.919151 4.025172 13 H 2.450881 4.252708 2.439392 4.037354 2.546960 14 H 2.392103 3.755292 3.056503 2.919151 3.111149 15 H 2.704195 2.546960 2.919151 3.056503 2.553969 16 H 3.378642 2.625053 4.037354 2.439392 3.755292 11 12 13 14 15 11 H 0.000000 12 H 4.165128 0.000000 13 H 2.625053 3.755292 0.000000 14 H 2.546960 2.553969 1.800258 0.000000 15 H 3.755292 3.111149 4.165128 4.025172 0.000000 16 H 4.252708 2.546960 4.997643 4.165128 1.800258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.006395 -1.205852 2 6 0 -0.630581 1.289814 0.000000 3 6 0 0.000000 1.006395 1.205852 4 6 0 0.000000 -1.006395 -1.205852 5 6 0 0.630581 -1.289814 0.000000 6 6 0 0.000000 -1.006395 1.205852 7 1 0 -0.521986 1.204266 -2.126354 8 1 0 -1.699319 1.411963 0.000000 9 1 0 1.699319 -1.411963 0.000000 10 1 0 -1.063794 -1.134969 1.276985 11 1 0 0.521986 -1.204266 2.126354 12 1 0 1.063794 1.134969 -1.276985 13 1 0 -0.521986 1.204266 2.126354 14 1 0 1.063794 1.134969 1.276985 15 1 0 -1.063794 -1.134969 -1.276985 16 1 0 0.521986 -1.204266 -2.126354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895779 4.0552037 2.4809520 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9635748720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000460 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619293492 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607593 -0.001372578 -0.000475181 2 6 0.000745446 0.000324581 -0.001026618 3 6 -0.000884574 -0.001152536 -0.000606732 4 6 0.000884574 0.001152536 0.000606732 5 6 -0.000745446 -0.000324581 0.001026618 6 6 0.000607593 0.001372578 0.000475181 7 1 -0.000219701 0.000226766 -0.000076415 8 1 -0.000069527 0.000020276 0.000180303 9 1 0.000069527 -0.000020276 -0.000180303 10 1 -0.000059479 -0.000426508 -0.000284532 11 1 0.000219701 -0.000226766 0.000076415 12 1 0.000059479 0.000426508 0.000284532 13 1 0.000250106 -0.000146462 0.000146719 14 1 0.000214823 0.000303099 0.000358312 15 1 -0.000214823 -0.000303099 -0.000358312 16 1 -0.000250106 0.000146462 -0.000146719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372578 RMS 0.000557318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937438 RMS 0.000372975 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 6 7 8 9 10 11 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00819 0.01413 0.01688 0.02022 Eigenvalues --- 0.02102 0.02103 0.02184 0.02315 0.03072 Eigenvalues --- 0.03105 0.03679 0.03685 0.03749 0.06384 Eigenvalues --- 0.08510 0.09023 0.09495 0.11083 0.11928 Eigenvalues --- 0.12150 0.12551 0.15019 0.15033 0.15481 Eigenvalues --- 0.16899 0.18110 0.31193 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36097 Eigenvalues --- 0.36280 0.36369 0.36563 0.43327 0.45565 Eigenvalues --- 0.45565 0.525781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D15 D26 D11 1 0.27065 0.27065 0.23209 0.23209 0.23209 D30 D9 D25 D10 D24 1 0.23209 0.23005 0.23005 0.23005 0.23005 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9667 Tangent TS vect // Eig F Eigenval 1 R1 0.03251 -0.00506 0.00000 0.01413 2 R2 -0.65876 0.62980 0.00000 0.00819 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 0.00042 0.01688 5 R5 -0.03251 0.00506 -0.00012 0.02022 6 R6 0.00000 0.00000 0.00000 0.02102 7 R7 0.65876 -0.62980 0.00000 0.02103 8 R8 -0.00172 0.00000 0.00000 0.02184 9 R9 -0.00143 0.00000 0.00000 0.02315 10 R10 -0.03251 0.00506 0.00000 0.03072 11 R11 -0.00143 0.00000 -0.00020 0.03105 12 R12 -0.00172 0.00000 0.00015 0.03679 13 R13 0.03251 -0.00506 0.00000 0.03685 14 R14 0.00000 0.00000 0.00000 0.03749 15 R15 0.00143 0.00000 0.00000 0.06384 16 R16 0.00172 0.00000 0.00000 0.08510 17 A1 0.07300 -0.07389 0.00000 0.09023 18 A2 -0.00260 -0.02239 0.00037 0.09495 19 A3 -0.01465 -0.00008 0.00000 0.11083 20 A4 -0.01705 0.02479 0.00000 0.11928 21 A5 0.00932 0.01579 0.00038 0.12150 22 A6 -0.01568 0.02009 0.00000 0.12551 23 A7 0.00000 0.00000 0.00000 0.15019 24 A8 0.00833 0.00105 0.00000 0.15033 25 A9 -0.00833 -0.00105 0.00000 0.15481 26 A10 -0.07300 0.07389 -0.00223 0.16899 27 A11 0.00260 0.02239 0.00000 0.18110 28 A12 0.01465 0.00008 0.00036 0.31193 29 A13 0.01705 -0.02479 0.00000 0.36030 30 A14 -0.00932 -0.01579 0.00000 0.36030 31 A15 0.01568 -0.02009 0.00000 0.36030 32 A16 -0.07300 0.07389 0.00000 0.36058 33 A17 -0.00932 -0.01579 0.00000 0.36058 34 A18 0.01705 -0.02479 0.00000 0.36058 35 A19 0.01465 0.00008 0.00016 0.36097 36 A20 0.00260 0.02239 -0.00064 0.36280 37 A21 0.01568 -0.02009 0.00000 0.36369 38 A22 0.00000 0.00000 0.00039 0.36563 39 A23 -0.00833 -0.00105 0.00000 0.43327 40 A24 0.00833 0.00105 0.00000 0.45565 41 A25 0.07300 -0.07389 0.00000 0.45565 42 A26 0.00932 0.01579 -0.00245 0.52578 43 A27 -0.01705 0.02479 0.000001000.00000 44 A28 -0.01465 -0.00008 0.000001000.00000 45 A29 -0.00260 -0.02239 0.000001000.00000 46 A30 -0.01568 0.02009 0.000001000.00000 47 D1 0.06201 -0.05680 0.000001000.00000 48 D2 0.06366 -0.05659 0.000001000.00000 49 D3 0.05394 -0.03097 0.000001000.00000 50 D4 0.05559 -0.03076 0.000001000.00000 51 D5 -0.01072 -0.02861 0.000001000.00000 52 D6 -0.00907 -0.02840 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03926 -0.00525 0.000001000.00000 55 D9 0.08784 -0.13382 0.000001000.00000 56 D10 -0.08784 0.13382 0.000001000.00000 57 D11 -0.04859 0.12857 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03926 0.00525 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04859 -0.12857 0.000001000.00000 62 D16 0.06201 -0.05680 0.000001000.00000 63 D17 0.05394 -0.03097 0.000001000.00000 64 D18 -0.01072 -0.02861 0.000001000.00000 65 D19 0.06366 -0.05659 0.000001000.00000 66 D20 0.05559 -0.03076 0.000001000.00000 67 D21 -0.00907 -0.02840 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03926 -0.00525 0.000001000.00000 70 D24 0.08784 -0.13382 0.000001000.00000 71 D25 -0.08784 0.13382 0.000001000.00000 72 D26 -0.04859 0.12857 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03926 0.00525 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04859 -0.12857 0.000001000.00000 77 D31 -0.06201 0.05680 0.000001000.00000 78 D32 -0.06366 0.05659 0.000001000.00000 79 D33 0.01072 0.02861 0.000001000.00000 80 D34 0.00907 0.02840 0.000001000.00000 81 D35 -0.05394 0.03097 0.000001000.00000 82 D36 -0.05559 0.03076 0.000001000.00000 83 D37 -0.06201 0.05680 0.000001000.00000 84 D38 0.01072 0.02861 0.000001000.00000 85 D39 -0.05394 0.03097 0.000001000.00000 86 D40 -0.06366 0.05659 0.000001000.00000 87 D41 0.00907 0.02840 0.000001000.00000 88 D42 -0.05559 0.03076 0.000001000.00000 RFO step: Lambda0=1.412978759D-02 Lambda=-5.86068413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00322369 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 ClnCor: largest displacement from symmetrization is 1.69D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62668 -0.00086 0.00000 -0.00135 -0.00136 2.62532 R2 5.93616 0.00094 0.00000 0.00998 0.00999 5.94615 R3 2.03437 -0.00030 0.00000 -0.00104 -0.00104 2.03333 R4 2.02937 0.00031 0.00000 0.00069 0.00069 2.03005 R5 2.62668 -0.00086 0.00000 -0.00135 -0.00136 2.62532 R6 2.03277 0.00001 0.00000 0.00028 0.00028 2.03305 R7 5.93616 0.00094 0.00000 0.00998 0.00999 5.94615 R8 2.03437 -0.00030 0.00000 -0.00104 -0.00104 2.03333 R9 2.02937 0.00031 0.00000 0.00069 0.00069 2.03005 R10 2.62668 -0.00086 0.00000 -0.00135 -0.00136 2.62532 R11 2.02937 0.00031 0.00000 0.00069 0.00069 2.03005 R12 2.03437 -0.00030 0.00000 -0.00104 -0.00104 2.03333 R13 2.62668 -0.00086 0.00000 -0.00135 -0.00136 2.62532 R14 2.03277 0.00001 0.00000 0.00028 0.00028 2.03305 R15 2.02937 0.00031 0.00000 0.00069 0.00069 2.03005 R16 2.03437 -0.00030 0.00000 -0.00104 -0.00104 2.03333 A1 1.00582 0.00067 0.00000 0.00210 0.00210 1.00792 A2 2.07641 -0.00044 0.00000 0.00076 0.00076 2.07717 A3 2.07424 0.00006 0.00000 0.00048 0.00047 2.07472 A4 2.45630 0.00011 0.00000 -0.00150 -0.00150 2.45480 A5 1.69871 -0.00053 0.00000 -0.00453 -0.00454 1.69417 A6 1.98413 0.00028 0.00000 0.00216 0.00214 1.98627 A7 2.10044 0.00044 0.00000 0.00255 0.00255 2.10299 A8 2.06449 -0.00026 0.00000 -0.00150 -0.00150 2.06299 A9 2.06449 -0.00026 0.00000 -0.00150 -0.00150 2.06299 A10 1.00582 0.00067 0.00000 0.00210 0.00210 1.00792 A11 2.07641 -0.00044 0.00000 0.00076 0.00076 2.07717 A12 2.07424 0.00006 0.00000 0.00048 0.00047 2.07472 A13 2.45630 0.00011 0.00000 -0.00150 -0.00150 2.45480 A14 1.69871 -0.00053 0.00000 -0.00453 -0.00454 1.69417 A15 1.98413 0.00028 0.00000 0.00216 0.00214 1.98627 A16 1.00582 0.00067 0.00000 0.00210 0.00210 1.00792 A17 1.69871 -0.00053 0.00000 -0.00453 -0.00454 1.69417 A18 2.45630 0.00011 0.00000 -0.00150 -0.00150 2.45480 A19 2.07424 0.00006 0.00000 0.00048 0.00047 2.07472 A20 2.07641 -0.00044 0.00000 0.00076 0.00076 2.07717 A21 1.98413 0.00028 0.00000 0.00216 0.00214 1.98627 A22 2.10044 0.00044 0.00000 0.00255 0.00255 2.10299 A23 2.06449 -0.00026 0.00000 -0.00150 -0.00150 2.06299 A24 2.06449 -0.00026 0.00000 -0.00150 -0.00150 2.06299 A25 1.00582 0.00067 0.00000 0.00210 0.00210 1.00792 A26 1.69871 -0.00053 0.00000 -0.00453 -0.00454 1.69417 A27 2.45630 0.00011 0.00000 -0.00150 -0.00150 2.45480 A28 2.07424 0.00006 0.00000 0.00048 0.00047 2.07472 A29 2.07641 -0.00044 0.00000 0.00076 0.00076 2.07717 A30 1.98413 0.00028 0.00000 0.00216 0.00214 1.98627 D1 0.76421 -0.00049 0.00000 -0.00118 -0.00118 0.76302 D2 -2.02523 -0.00019 0.00000 0.00054 0.00054 -2.02469 D3 3.10601 -0.00010 0.00000 -0.00290 -0.00291 3.10310 D4 0.31656 0.00020 0.00000 -0.00118 -0.00118 0.31538 D5 -0.62895 -0.00018 0.00000 0.00393 0.00394 -0.62501 D6 2.86479 0.00013 0.00000 0.00566 0.00566 2.87046 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05367 -0.00028 0.00000 -0.00310 -0.00310 1.05057 D9 -1.43981 -0.00001 0.00000 0.00438 0.00437 -1.43543 D10 1.43981 0.00001 0.00000 -0.00438 -0.00437 1.43543 D11 -0.64812 -0.00027 0.00000 -0.00748 -0.00747 -0.65559 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05367 0.00028 0.00000 0.00310 0.00310 -1.05057 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.64812 0.00027 0.00000 0.00748 0.00747 0.65559 D16 -0.76421 0.00049 0.00000 0.00118 0.00118 -0.76302 D17 -3.10601 0.00010 0.00000 0.00290 0.00291 -3.10310 D18 0.62895 0.00018 0.00000 -0.00393 -0.00394 0.62501 D19 2.02523 0.00019 0.00000 -0.00054 -0.00054 2.02469 D20 -0.31656 -0.00020 0.00000 0.00118 0.00118 -0.31538 D21 -2.86479 -0.00013 0.00000 -0.00566 -0.00566 -2.87046 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05367 0.00028 0.00000 0.00310 0.00310 -1.05057 D24 1.43981 0.00001 0.00000 -0.00438 -0.00437 1.43543 D25 -1.43981 -0.00001 0.00000 0.00438 0.00437 -1.43543 D26 0.64812 0.00027 0.00000 0.00748 0.00747 0.65559 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05367 -0.00028 0.00000 -0.00310 -0.00310 1.05057 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.64812 -0.00027 0.00000 -0.00748 -0.00747 -0.65559 D31 0.76421 -0.00049 0.00000 -0.00118 -0.00118 0.76302 D32 -2.02523 -0.00019 0.00000 0.00054 0.00054 -2.02469 D33 -0.62895 -0.00018 0.00000 0.00393 0.00394 -0.62501 D34 2.86479 0.00013 0.00000 0.00566 0.00566 2.87046 D35 3.10601 -0.00010 0.00000 -0.00290 -0.00291 3.10310 D36 0.31656 0.00020 0.00000 -0.00118 -0.00118 0.31538 D37 -0.76421 0.00049 0.00000 0.00118 0.00118 -0.76302 D38 0.62895 0.00018 0.00000 -0.00393 -0.00394 0.62501 D39 -3.10601 0.00010 0.00000 0.00290 0.00291 -3.10310 D40 2.02523 0.00019 0.00000 -0.00054 -0.00054 2.02469 D41 -2.86479 -0.00013 0.00000 -0.00566 -0.00566 -2.87046 D42 -0.31656 -0.00020 0.00000 0.00118 0.00118 -0.31538 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.008061 0.001800 NO RMS Displacement 0.003224 0.001200 NO Predicted change in Energy=-2.933219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144379 -0.942759 -0.526137 2 6 0 -0.062233 -0.794950 -1.198652 3 6 0 -0.625917 0.463612 -1.366934 4 6 0 0.625917 -0.463612 1.366934 5 6 0 0.062233 0.794950 1.198652 6 6 0 -1.144379 0.942759 0.526137 7 1 0 1.541590 -1.931737 -0.378117 8 1 0 -0.702191 -1.654949 -1.289712 9 1 0 0.702191 1.654949 1.289712 10 1 0 -1.897754 0.185440 0.639827 11 1 0 -1.541590 1.931737 0.378117 12 1 0 1.897754 -0.185440 -0.639827 13 1 0 -1.578618 0.547040 -1.860051 14 1 0 0.022170 1.304575 -1.530631 15 1 0 -0.022170 -1.304575 1.530631 16 1 0 1.578618 -0.547040 1.860051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389258 0.000000 3 C 2.412213 1.389258 0.000000 4 C 2.020421 2.676858 3.146566 0.000000 5 C 2.676858 2.879296 2.676858 1.389258 0.000000 6 C 3.146566 2.676858 2.020421 2.412213 1.389258 7 H 1.075994 2.130214 3.378394 2.457448 3.479873 8 H 2.121340 1.075842 2.121340 3.200145 3.574676 9 H 3.200145 3.574676 3.200145 2.121340 1.075842 10 H 3.447736 2.776744 2.392079 2.705342 2.127285 11 H 4.036686 3.479873 2.457448 3.378394 2.130214 12 H 1.074259 2.127285 2.705342 2.392079 2.776744 13 H 3.378394 2.130214 1.075994 4.036686 3.479873 14 H 2.705342 2.127285 1.074259 3.447736 2.776744 15 H 2.392079 2.776744 3.447736 1.074259 2.127285 16 H 2.457448 3.479873 4.036686 1.075994 2.130214 6 7 8 9 10 6 C 0.000000 7 H 4.036686 0.000000 8 H 3.200145 2.437657 0.000000 9 H 2.121340 4.043583 4.425059 0.000000 10 H 1.074259 4.165061 2.922247 3.056391 0.000000 11 H 1.075994 5.000432 4.043583 2.437657 1.801360 12 H 3.447736 1.801360 3.056391 2.922247 4.022556 13 H 2.457448 4.251607 2.437657 4.043583 2.545976 14 H 2.392079 3.756413 3.056391 2.922247 3.106358 15 H 2.705342 2.545976 2.922247 3.056391 2.555679 16 H 3.378394 2.632138 4.043583 2.437657 3.756413 11 12 13 14 15 11 H 0.000000 12 H 4.165061 0.000000 13 H 2.632138 3.756413 0.000000 14 H 2.545976 2.555679 1.801360 0.000000 15 H 3.756413 3.106358 4.165061 4.022556 0.000000 16 H 4.251607 2.545976 5.000432 4.165061 1.801360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010211 -1.206107 2 6 0 -0.627589 1.295653 0.000000 3 6 0 0.000000 1.010211 1.206107 4 6 0 0.000000 -1.010211 -1.206107 5 6 0 0.627589 -1.295653 0.000000 6 6 0 0.000000 -1.010211 1.206107 7 1 0 -0.522307 1.207987 -2.125804 8 1 0 -1.696139 1.420704 0.000000 9 1 0 1.696139 -1.420704 0.000000 10 1 0 -1.065095 -1.130459 1.277839 11 1 0 0.522307 -1.207987 2.125804 12 1 0 1.065095 1.130459 -1.277839 13 1 0 -0.522307 1.207987 2.125804 14 1 0 1.065095 1.130459 1.277839 15 1 0 -1.065095 -1.130459 -1.277839 16 1 0 0.522307 -1.207987 -2.125804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911572 4.0332940 2.4715791 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7587050242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001062 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322365 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071819 0.000016013 -0.000002247 2 6 0.000017945 0.000015847 -0.000011277 3 6 0.000009309 0.000065673 -0.000031936 4 6 -0.000009309 -0.000065673 0.000031936 5 6 -0.000017945 -0.000015847 0.000011277 6 6 -0.000071819 -0.000016013 0.000002247 7 1 -0.000023161 -0.000008759 0.000019911 8 1 -0.000009105 0.000004129 0.000026077 9 1 0.000009105 -0.000004129 -0.000026077 10 1 0.000016503 0.000001484 0.000004595 11 1 0.000023161 0.000008759 -0.000019911 12 1 -0.000016503 -0.000001484 -0.000004595 13 1 -0.000015894 -0.000014532 0.000023363 14 1 0.000002354 -0.000016465 0.000004362 15 1 -0.000002354 0.000016465 -0.000004362 16 1 0.000015894 0.000014532 -0.000023363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071819 RMS 0.000024941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031089 RMS 0.000015300 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00821 0.01420 0.01551 0.01889 Eigenvalues --- 0.02118 0.02121 0.02187 0.02327 0.03065 Eigenvalues --- 0.03374 0.03695 0.03748 0.04149 0.06375 Eigenvalues --- 0.08481 0.08993 0.09270 0.10940 0.11086 Eigenvalues --- 0.11929 0.12562 0.15016 0.15030 0.15488 Eigenvalues --- 0.17050 0.18126 0.30721 0.36030 0.36030 Eigenvalues --- 0.36030 0.36058 0.36058 0.36058 0.36087 Eigenvalues --- 0.36287 0.36369 0.36555 0.43348 0.45565 Eigenvalues --- 0.45565 0.532601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D11 D30 D15 1 0.26997 0.26997 0.23202 0.23202 0.23202 D26 D10 D24 D9 D25 1 0.23202 0.22990 0.22990 0.22990 0.22990 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9684 Tangent TS vect // Eig F Eigenval 1 R1 0.03256 -0.00512 0.00000 0.01420 2 R2 -0.65878 0.63119 0.00000 0.00821 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 0.00002 0.01551 5 R5 -0.03256 0.00512 0.00002 0.01889 6 R6 0.00000 0.00000 0.00000 0.02118 7 R7 0.65878 -0.63119 0.00000 0.02121 8 R8 -0.00172 0.00000 0.00000 0.02187 9 R9 -0.00143 0.00000 0.00000 0.02327 10 R10 -0.03256 0.00512 0.00000 0.03065 11 R11 -0.00143 0.00000 -0.00003 0.03374 12 R12 -0.00172 0.00000 0.00000 0.03695 13 R13 0.03256 -0.00512 0.00000 0.03748 14 R14 0.00000 0.00000 0.00006 0.04149 15 R15 0.00143 0.00000 0.00000 0.06375 16 R16 0.00172 0.00000 0.00000 0.08481 17 A1 0.07332 -0.07436 0.00000 0.08993 18 A2 -0.00251 -0.02181 0.00002 0.09270 19 A3 -0.01445 0.00027 -0.00004 0.10940 20 A4 -0.01707 0.02458 0.00000 0.11086 21 A5 0.00893 0.01579 0.00000 0.11929 22 A6 -0.01567 0.02023 0.00000 0.12562 23 A7 0.00000 0.00000 0.00000 0.15016 24 A8 0.00843 0.00104 0.00000 0.15030 25 A9 -0.00843 -0.00104 0.00000 0.15488 26 A10 -0.07332 0.07436 0.00006 0.17050 27 A11 0.00251 0.02181 0.00000 0.18126 28 A12 0.01445 -0.00027 0.00002 0.30721 29 A13 0.01707 -0.02458 0.00000 0.36030 30 A14 -0.00893 -0.01579 0.00000 0.36030 31 A15 0.01567 -0.02023 0.00000 0.36030 32 A16 -0.07332 0.07436 0.00000 0.36058 33 A17 -0.00893 -0.01579 0.00000 0.36058 34 A18 0.01707 -0.02458 0.00000 0.36058 35 A19 0.01445 -0.00027 -0.00001 0.36087 36 A20 0.00251 0.02181 0.00002 0.36287 37 A21 0.01567 -0.02023 0.00000 0.36369 38 A22 0.00000 0.00000 -0.00001 0.36555 39 A23 -0.00843 -0.00104 0.00000 0.43348 40 A24 0.00843 0.00104 0.00000 0.45565 41 A25 0.07332 -0.07436 0.00000 0.45565 42 A26 0.00893 0.01579 0.00009 0.53260 43 A27 -0.01707 0.02458 0.000001000.00000 44 A28 -0.01445 0.00027 0.000001000.00000 45 A29 -0.00251 -0.02181 0.000001000.00000 46 A30 -0.01567 0.02023 0.000001000.00000 47 D1 0.06170 -0.05664 0.000001000.00000 48 D2 0.06337 -0.05643 0.000001000.00000 49 D3 0.05400 -0.03184 0.000001000.00000 50 D4 0.05567 -0.03163 0.000001000.00000 51 D5 -0.01089 -0.02759 0.000001000.00000 52 D6 -0.00922 -0.02738 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03926 -0.00622 0.000001000.00000 55 D9 0.08785 -0.13259 0.000001000.00000 56 D10 -0.08785 0.13259 0.000001000.00000 57 D11 -0.04859 0.12637 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03926 0.00622 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04859 -0.12637 0.000001000.00000 62 D16 0.06170 -0.05664 0.000001000.00000 63 D17 0.05400 -0.03184 0.000001000.00000 64 D18 -0.01089 -0.02759 0.000001000.00000 65 D19 0.06337 -0.05643 0.000001000.00000 66 D20 0.05567 -0.03163 0.000001000.00000 67 D21 -0.00922 -0.02738 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03926 -0.00622 0.000001000.00000 70 D24 0.08785 -0.13259 0.000001000.00000 71 D25 -0.08785 0.13259 0.000001000.00000 72 D26 -0.04859 0.12637 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03926 0.00622 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04859 -0.12637 0.000001000.00000 77 D31 -0.06170 0.05664 0.000001000.00000 78 D32 -0.06337 0.05643 0.000001000.00000 79 D33 0.01089 0.02759 0.000001000.00000 80 D34 0.00922 0.02738 0.000001000.00000 81 D35 -0.05400 0.03184 0.000001000.00000 82 D36 -0.05567 0.03163 0.000001000.00000 83 D37 -0.06170 0.05664 0.000001000.00000 84 D38 0.01089 0.02759 0.000001000.00000 85 D39 -0.05400 0.03184 0.000001000.00000 86 D40 -0.06337 0.05643 0.000001000.00000 87 D41 0.00922 0.02738 0.000001000.00000 88 D42 -0.05567 0.03163 0.000001000.00000 RFO step: Lambda0=1.419715717D-02 Lambda=-2.15994503D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025900 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.22D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00003 0.00000 -0.00001 -0.00001 2.62531 R2 5.94615 -0.00002 0.00000 0.00024 0.00024 5.94638 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R4 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R5 2.62532 0.00003 0.00000 -0.00001 -0.00001 2.62531 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03305 R7 5.94615 -0.00002 0.00000 0.00024 0.00024 5.94638 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R9 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R10 2.62532 0.00003 0.00000 -0.00001 -0.00001 2.62531 R11 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R13 2.62532 0.00003 0.00000 -0.00001 -0.00001 2.62531 R14 2.03305 0.00000 0.00000 0.00001 0.00001 2.03305 R15 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 A1 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00777 A2 2.07717 0.00001 0.00000 -0.00004 -0.00004 2.07713 A3 2.07472 -0.00001 0.00000 0.00004 0.00004 2.07476 A4 2.45480 -0.00002 0.00000 -0.00046 -0.00046 2.45434 A5 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A6 1.98627 0.00001 0.00000 0.00019 0.00019 1.98647 A7 2.10299 0.00001 0.00000 0.00018 0.00018 2.10316 A8 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A9 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A10 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00777 A11 2.07717 0.00001 0.00000 -0.00004 -0.00004 2.07713 A12 2.07472 -0.00001 0.00000 0.00004 0.00004 2.07476 A13 2.45480 -0.00002 0.00000 -0.00046 -0.00046 2.45434 A14 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A15 1.98627 0.00001 0.00000 0.00019 0.00019 1.98647 A16 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00777 A17 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A18 2.45480 -0.00002 0.00000 -0.00046 -0.00046 2.45434 A19 2.07472 -0.00001 0.00000 0.00004 0.00004 2.07476 A20 2.07717 0.00001 0.00000 -0.00004 -0.00004 2.07713 A21 1.98627 0.00001 0.00000 0.00019 0.00019 1.98647 A22 2.10299 0.00001 0.00000 0.00018 0.00018 2.10316 A23 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A24 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A25 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00777 A26 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A27 2.45480 -0.00002 0.00000 -0.00046 -0.00046 2.45434 A28 2.07472 -0.00001 0.00000 0.00004 0.00004 2.07476 A29 2.07717 0.00001 0.00000 -0.00004 -0.00004 2.07713 A30 1.98627 0.00001 0.00000 0.00019 0.00019 1.98647 D1 0.76302 0.00001 0.00000 0.00017 0.00017 0.76319 D2 -2.02469 0.00002 0.00000 0.00070 0.00070 -2.02399 D3 3.10310 -0.00002 0.00000 -0.00039 -0.00039 3.10271 D4 0.31538 -0.00001 0.00000 0.00014 0.00014 0.31552 D5 -0.62501 0.00001 0.00000 0.00003 0.00003 -0.62498 D6 2.87046 0.00002 0.00000 0.00057 0.00057 2.87103 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05057 0.00001 0.00000 0.00005 0.00005 1.05062 D9 -1.43543 0.00000 0.00000 -0.00001 -0.00001 -1.43544 D10 1.43543 0.00000 0.00000 0.00001 0.00001 1.43544 D11 -0.65559 0.00001 0.00000 0.00005 0.00005 -0.65553 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05057 -0.00001 0.00000 -0.00005 -0.00005 -1.05062 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65559 -0.00001 0.00000 -0.00005 -0.00005 0.65553 D16 -0.76302 -0.00001 0.00000 -0.00017 -0.00017 -0.76319 D17 -3.10310 0.00002 0.00000 0.00039 0.00039 -3.10271 D18 0.62501 -0.00001 0.00000 -0.00003 -0.00003 0.62498 D19 2.02469 -0.00002 0.00000 -0.00070 -0.00070 2.02399 D20 -0.31538 0.00001 0.00000 -0.00014 -0.00014 -0.31552 D21 -2.87046 -0.00002 0.00000 -0.00057 -0.00057 -2.87103 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05057 -0.00001 0.00000 -0.00005 -0.00005 -1.05062 D24 1.43543 0.00000 0.00000 0.00001 0.00001 1.43544 D25 -1.43543 0.00000 0.00000 -0.00001 -0.00001 -1.43544 D26 0.65559 -0.00001 0.00000 -0.00005 -0.00005 0.65553 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05057 0.00001 0.00000 0.00005 0.00005 1.05062 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65559 0.00001 0.00000 0.00005 0.00005 -0.65553 D31 0.76302 0.00001 0.00000 0.00017 0.00017 0.76319 D32 -2.02469 0.00002 0.00000 0.00070 0.00070 -2.02399 D33 -0.62501 0.00001 0.00000 0.00003 0.00003 -0.62498 D34 2.87046 0.00002 0.00000 0.00057 0.00057 2.87103 D35 3.10310 -0.00002 0.00000 -0.00039 -0.00039 3.10271 D36 0.31538 -0.00001 0.00000 0.00014 0.00014 0.31552 D37 -0.76302 -0.00001 0.00000 -0.00017 -0.00017 -0.76319 D38 0.62501 -0.00001 0.00000 -0.00003 -0.00003 0.62498 D39 -3.10310 0.00002 0.00000 0.00039 0.00039 -3.10271 D40 2.02469 -0.00002 0.00000 -0.00070 -0.00070 2.02399 D41 -2.87046 -0.00002 0.00000 -0.00057 -0.00057 -2.87103 D42 -0.31538 0.00001 0.00000 -0.00014 -0.00014 -0.31552 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-1.079930D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 5.9359 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5528 5.9359 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7495 29.3678 111.3488 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0129 121.8674 109.9726 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8725 121.8228 109.9611 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6498 145.9727 108.3445 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.069 95.2424 109.4123 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8052 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4924 124.8057 124.8057 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.2009 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.2009 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7495 111.3488 29.3678 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0129 109.9726 121.8674 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8725 109.9611 121.8228 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6498 108.3445 145.9727 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.069 109.4123 95.2424 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8052 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7495 111.3488 29.3678 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.069 109.4123 95.2424 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6498 108.3445 145.9727 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8725 109.9611 121.8228 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0129 109.9726 121.8674 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8052 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4924 124.8057 124.8057 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.2009 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.2009 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7495 29.3678 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.069 95.2424 109.4123 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6498 145.9727 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8725 121.8228 109.9611 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0129 121.8674 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8052 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7181 26.8372 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -116.0063 -152.081 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7945 179.1081 -125.2258 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0701 0.1899 55.8156 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8104 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4652 179.9897 174.2691 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1933 23.5562 58.2398 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2443 -135.0766 -58.9375 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2443 135.0766 58.9375 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5624 -21.3673 -62.8228 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1933 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5624 21.3673 62.8228 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7181 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7945 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8104 6.7722 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 116.0063 64.2899 152.081 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0701 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4652 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1933 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2443 58.9375 135.0766 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2443 -58.9375 -135.0766 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5624 62.8228 21.3673 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1933 58.2398 23.5562 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5624 -62.8228 -21.3673 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7181 114.6688 26.8372 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -116.0063 -64.2899 -152.081 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8104 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4652 174.2691 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7945 -125.2258 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0701 55.8156 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7181 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8104 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7945 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 116.0063 152.081 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4652 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0701 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144379 -0.942759 -0.526137 2 6 0 -0.062233 -0.794950 -1.198652 3 6 0 -0.625917 0.463612 -1.366934 4 6 0 0.625917 -0.463612 1.366934 5 6 0 0.062233 0.794950 1.198652 6 6 0 -1.144379 0.942759 0.526137 7 1 0 1.541590 -1.931737 -0.378117 8 1 0 -0.702191 -1.654949 -1.289712 9 1 0 0.702191 1.654949 1.289712 10 1 0 -1.897754 0.185440 0.639827 11 1 0 -1.541590 1.931737 0.378117 12 1 0 1.897754 -0.185440 -0.639827 13 1 0 -1.578618 0.547040 -1.860051 14 1 0 0.022170 1.304575 -1.530631 15 1 0 -0.022170 -1.304575 1.530631 16 1 0 1.578618 -0.547040 1.860051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389258 0.000000 3 C 2.412213 1.389258 0.000000 4 C 2.020421 2.676858 3.146566 0.000000 5 C 2.676858 2.879296 2.676858 1.389258 0.000000 6 C 3.146566 2.676858 2.020421 2.412213 1.389258 7 H 1.075994 2.130214 3.378394 2.457448 3.479873 8 H 2.121340 1.075842 2.121340 3.200145 3.574676 9 H 3.200145 3.574676 3.200145 2.121340 1.075842 10 H 3.447736 2.776744 2.392079 2.705342 2.127285 11 H 4.036686 3.479873 2.457448 3.378394 2.130214 12 H 1.074259 2.127285 2.705342 2.392079 2.776744 13 H 3.378394 2.130214 1.075994 4.036686 3.479873 14 H 2.705342 2.127285 1.074259 3.447736 2.776744 15 H 2.392079 2.776744 3.447736 1.074259 2.127285 16 H 2.457448 3.479873 4.036686 1.075994 2.130214 6 7 8 9 10 6 C 0.000000 7 H 4.036686 0.000000 8 H 3.200145 2.437657 0.000000 9 H 2.121340 4.043583 4.425059 0.000000 10 H 1.074259 4.165061 2.922247 3.056391 0.000000 11 H 1.075994 5.000432 4.043583 2.437657 1.801360 12 H 3.447736 1.801360 3.056391 2.922247 4.022556 13 H 2.457448 4.251607 2.437657 4.043583 2.545976 14 H 2.392079 3.756413 3.056391 2.922247 3.106358 15 H 2.705342 2.545976 2.922247 3.056391 2.555679 16 H 3.378394 2.632138 4.043583 2.437657 3.756413 11 12 13 14 15 11 H 0.000000 12 H 4.165061 0.000000 13 H 2.632138 3.756413 0.000000 14 H 2.545976 2.555679 1.801360 0.000000 15 H 3.756413 3.106358 4.165061 4.022556 0.000000 16 H 4.251607 2.545976 5.000432 4.165061 1.801360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010211 -1.206107 2 6 0 -0.627589 1.295653 0.000000 3 6 0 0.000000 1.010211 1.206107 4 6 0 0.000000 -1.010211 -1.206107 5 6 0 0.627589 -1.295653 0.000000 6 6 0 0.000000 -1.010211 1.206107 7 1 0 -0.522307 1.207987 -2.125804 8 1 0 -1.696139 1.420704 0.000000 9 1 0 1.696139 -1.420704 0.000000 10 1 0 -1.065095 -1.130459 1.277839 11 1 0 0.522307 -1.207987 2.125804 12 1 0 1.065095 1.130459 -1.277839 13 1 0 -0.522307 1.207987 2.125804 14 1 0 1.065095 1.130459 1.277839 15 1 0 -1.065095 -1.130459 -1.277839 16 1 0 0.522307 -1.207987 -2.125804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911572 4.0332940 2.4715791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03226 -0.95520 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65472 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57221 -0.52883 -0.50796 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14411 0.20679 0.28005 0.28803 0.30974 Alpha virt. eigenvalues -- 0.32785 0.33092 0.34116 0.37759 0.38023 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41862 0.53028 0.53985 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88003 0.88841 0.89367 Alpha virt. eigenvalues -- 0.93599 0.97950 0.98268 1.06956 1.07130 Alpha virt. eigenvalues -- 1.07493 1.09168 1.12143 1.14698 1.20022 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29580 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40626 1.41955 1.43383 Alpha virt. eigenvalues -- 1.45971 1.48866 1.61267 1.62712 1.67675 Alpha virt. eigenvalues -- 1.77724 1.95846 2.00038 2.28228 2.30815 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373090 0.438437 -0.112891 0.093327 -0.055795 -0.018437 2 C 0.438437 5.303789 0.438437 -0.055795 -0.052597 -0.055795 3 C -0.112891 0.438437 5.373090 -0.018437 -0.055795 0.093327 4 C 0.093327 -0.055795 -0.018437 5.373090 0.438437 -0.112891 5 C -0.055795 -0.052597 -0.055795 0.438437 5.303789 0.438437 6 C -0.018437 -0.055795 0.093327 -0.112891 0.438437 5.373090 7 H 0.387642 -0.044473 0.003386 -0.010534 0.001083 0.000187 8 H -0.042353 0.407685 -0.042353 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042353 0.407685 -0.042353 10 H 0.000461 -0.006398 -0.021018 0.000553 -0.049735 0.397094 11 H 0.000187 0.001083 -0.010534 0.003386 -0.044473 0.387642 12 H 0.397094 -0.049735 0.000553 -0.021018 -0.006398 0.000461 13 H 0.003386 -0.044473 0.387642 0.000187 0.001083 -0.010534 14 H 0.000553 -0.049735 0.397094 0.000461 -0.006398 -0.021018 15 H -0.021018 -0.006398 0.000461 0.397094 -0.049735 0.000553 16 H -0.010534 0.001083 0.000187 0.387642 -0.044473 0.003386 7 8 9 10 11 12 1 C 0.387642 -0.042353 0.000216 0.000461 0.000187 0.397094 2 C -0.044473 0.407685 0.000009 -0.006398 0.001083 -0.049735 3 C 0.003386 -0.042353 0.000216 -0.021018 -0.010534 0.000553 4 C -0.010534 0.000216 -0.042353 0.000553 0.003386 -0.021018 5 C 0.001083 0.000009 0.407685 -0.049735 -0.044473 -0.006398 6 C 0.000187 0.000216 -0.042353 0.397094 0.387642 0.000461 7 H 0.471779 -0.002378 -0.000016 -0.000011 0.000000 -0.024093 8 H -0.002378 0.468655 0.000004 0.000397 -0.000016 0.002273 9 H -0.000016 0.000004 0.468655 0.002273 -0.002378 0.000397 10 H -0.000011 0.000397 0.002273 0.474415 -0.024093 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024093 0.471779 -0.000011 12 H -0.024093 0.002273 0.000397 -0.000005 -0.000011 0.474415 13 H -0.000062 -0.002378 -0.000016 -0.000563 -0.000291 -0.000042 14 H -0.000042 0.002273 0.000397 0.000960 -0.000563 0.001855 15 H -0.000563 0.000397 0.002273 0.001855 -0.000042 0.000960 16 H -0.000291 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000553 -0.021018 -0.010534 2 C -0.044473 -0.049735 -0.006398 0.001083 3 C 0.387642 0.397094 0.000461 0.000187 4 C 0.000187 0.000461 0.397094 0.387642 5 C 0.001083 -0.006398 -0.049735 -0.044473 6 C -0.010534 -0.021018 0.000553 0.003386 7 H -0.000062 -0.000042 -0.000563 -0.000291 8 H -0.002378 0.002273 0.000397 -0.000016 9 H -0.000016 0.000397 0.002273 -0.002378 10 H -0.000563 0.000960 0.001855 -0.000042 11 H -0.000291 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000960 -0.000563 13 H 0.471779 -0.024093 -0.000011 0.000000 14 H -0.024093 0.474415 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474415 -0.024093 16 H 0.000000 -0.000011 -0.024093 0.471779 Mulliken charges: 1 1 C -0.433364 2 C -0.225123 3 C -0.433364 4 C -0.433364 5 C -0.225123 6 C -0.433364 7 H 0.218385 8 H 0.207370 9 H 0.207370 10 H 0.223856 11 H 0.218385 12 H 0.223856 13 H 0.218385 14 H 0.223856 15 H 0.223856 16 H 0.218385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 2 C -0.017753 3 C 0.008877 4 C 0.008877 5 C -0.017753 6 C 0.008877 Electronic spatial extent (au): = 569.8986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3658 YY= -44.8807 ZZ= -35.6431 XY= 0.0751 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5974 YY= -5.9175 ZZ= 3.3201 XY= 0.0751 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7196 YYYY= -393.4127 ZZZZ= -308.1928 XXXY= 29.5252 XXXZ= 0.0000 YYYX= 34.8245 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9700 XXZZ= -69.6049 YYZZ= -110.6943 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9824 N-N= 2.317587050242D+02 E-N=-1.001858335960D+03 KE= 2.312266937888D+02 Symmetry AG KE= 7.470583268342D+01 Symmetry BG KE= 3.950864430685D+01 Symmetry AU KE= 4.131938099334D+01 Symmetry BU KE= 7.569283580520D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|AWP13|27-Nov-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| anti2_optimisation||0,1|C,1.144379445,-0.9427590547,-0.5261365745|C,-0 .0622334834,-0.7949504675,-1.1986519798|C,-0.6259174345,0.4636124245,- 1.3669343548|C,0.6259174342,-0.4636124242,1.3669343545|C,0.0622334831, 0.7949504678,1.1986519795|C,-1.1443794453,0.9427590549,0.5261365742|H, 1.5415900999,-1.9317365948,-0.3781170698|H,-0.7021908415,-1.654949296, -1.2897122944|H,0.7021908412,1.6549492963,1.2897122941|H,-1.8977544814 ,0.1854397011,0.6398268116|H,-1.5415901003,1.9317365951,0.3781170695|H ,1.897754481,-0.1854397009,-0.6398268119|H,-1.5786177647,0.5470404967, -1.8600514714|H,0.0221698739,1.3045751824,-1.5306307176|H,-0.022169874 3,-1.3045751821,1.5306307173|H,1.5786177644,-0.5470404964,1.8600514711 ||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193224|RMSD=1.612e-009| RMSF=2.494e-005|Dipole=0.,0.,0.|Quadrupole=1.8216706,1.7371268,-3.5587 974,0.1581609,1.6263024,-1.5562335|PG=C02H [SGH(C2H2),X(C4H8)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:41:16 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" ------------------ anti2_optimisation ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.144379445,-0.9427590547,-0.5261365745 C,0,-0.0622334834,-0.7949504675,-1.1986519798 C,0,-0.6259174345,0.4636124245,-1.3669343548 C,0,0.6259174342,-0.4636124242,1.3669343545 C,0,0.0622334831,0.7949504678,1.1986519795 C,0,-1.1443794453,0.9427590549,0.5261365742 H,0,1.5415900999,-1.9317365948,-0.3781170698 H,0,-0.7021908415,-1.654949296,-1.2897122944 H,0,0.7021908412,1.6549492963,1.2897122941 H,0,-1.8977544814,0.1854397011,0.6398268116 H,0,-1.5415901003,1.9317365951,0.3781170695 H,0,1.897754481,-0.1854397009,-0.6398268119 H,0,-1.5786177647,0.5470404967,-1.8600514714 H,0,0.0221698739,1.3045751824,-1.5306307176 H,0,-0.0221698743,-1.3045751821,1.5306307173 H,0,1.5786177644,-0.5470404964,1.8600514711 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7495 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0129 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8725 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6498 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.069 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8052 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4924 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.2009 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.2009 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7495 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0129 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8725 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6498 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.069 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8052 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7495 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.069 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6498 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8725 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0129 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8052 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4924 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.2009 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.2009 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7495 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.069 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6498 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8725 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0129 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8052 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7181 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -116.0063 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7945 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0701 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8104 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4652 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1933 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2443 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2443 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5624 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 180.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1933 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5624 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7181 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7945 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8104 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 116.0063 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0701 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4652 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1933 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2443 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2443 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5624 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1933 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5624 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7181 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -116.0063 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8104 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4652 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7945 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0701 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7181 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8104 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7945 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 116.0063 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4652 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0701 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 1.144379 -0.942759 -0.526137 2 6 0 -0.062233 -0.794950 -1.198652 3 6 0 -0.625917 0.463612 -1.366934 4 6 0 0.625917 -0.463612 1.366934 5 6 0 0.062233 0.794950 1.198652 6 6 0 -1.144379 0.942759 0.526137 7 1 0 1.541590 -1.931737 -0.378117 8 1 0 -0.702191 -1.654949 -1.289712 9 1 0 0.702191 1.654949 1.289712 10 1 0 -1.897754 0.185440 0.639827 11 1 0 -1.541590 1.931737 0.378117 12 1 0 1.897754 -0.185440 -0.639827 13 1 0 -1.578618 0.547040 -1.860051 14 1 0 0.022170 1.304575 -1.530631 15 1 0 -0.022170 -1.304575 1.530631 16 1 0 1.578618 -0.547040 1.860051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389258 0.000000 3 C 2.412213 1.389258 0.000000 4 C 2.020421 2.676858 3.146566 0.000000 5 C 2.676858 2.879296 2.676858 1.389258 0.000000 6 C 3.146566 2.676858 2.020421 2.412213 1.389258 7 H 1.075994 2.130214 3.378394 2.457448 3.479873 8 H 2.121340 1.075842 2.121340 3.200145 3.574676 9 H 3.200145 3.574676 3.200145 2.121340 1.075842 10 H 3.447736 2.776744 2.392079 2.705342 2.127285 11 H 4.036686 3.479873 2.457448 3.378394 2.130214 12 H 1.074259 2.127285 2.705342 2.392079 2.776744 13 H 3.378394 2.130214 1.075994 4.036686 3.479873 14 H 2.705342 2.127285 1.074259 3.447736 2.776744 15 H 2.392079 2.776744 3.447736 1.074259 2.127285 16 H 2.457448 3.479873 4.036686 1.075994 2.130214 6 7 8 9 10 6 C 0.000000 7 H 4.036686 0.000000 8 H 3.200145 2.437657 0.000000 9 H 2.121340 4.043583 4.425059 0.000000 10 H 1.074259 4.165061 2.922247 3.056391 0.000000 11 H 1.075994 5.000432 4.043583 2.437657 1.801360 12 H 3.447736 1.801360 3.056391 2.922247 4.022556 13 H 2.457448 4.251607 2.437657 4.043583 2.545976 14 H 2.392079 3.756413 3.056391 2.922247 3.106358 15 H 2.705342 2.545976 2.922247 3.056391 2.555679 16 H 3.378394 2.632138 4.043583 2.437657 3.756413 11 12 13 14 15 11 H 0.000000 12 H 4.165061 0.000000 13 H 2.632138 3.756413 0.000000 14 H 2.545976 2.555679 1.801360 0.000000 15 H 3.756413 3.106358 4.165061 4.022556 0.000000 16 H 4.251607 2.545976 5.000432 4.165061 1.801360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.010211 -1.206107 2 6 0 -0.627589 1.295653 0.000000 3 6 0 0.000000 1.010211 1.206107 4 6 0 0.000000 -1.010211 -1.206107 5 6 0 0.627589 -1.295653 0.000000 6 6 0 0.000000 -1.010211 1.206107 7 1 0 -0.522307 1.207987 -2.125804 8 1 0 -1.696139 1.420704 0.000000 9 1 0 1.696139 -1.420704 0.000000 10 1 0 -1.065095 -1.130459 1.277839 11 1 0 0.522307 -1.207987 2.125804 12 1 0 1.065095 1.130459 -1.277839 13 1 0 -0.522307 1.207987 2.125804 14 1 0 1.065095 1.130459 1.277839 15 1 0 -1.065095 -1.130459 -1.277839 16 1 0 0.522307 -1.207987 -2.125804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911572 4.0332940 2.4715791 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7587050242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\QST2\Boat_TS_QST2_WillFail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322365 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-12 6.79D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.08D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.42D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 4.65D-02 9.95D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 5.02D-03 2.66D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.39D-04 3.79D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.20D-06 3.62D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.08D-08 4.53D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 5.19D-10 3.47D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.90D-12 2.76D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.28D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 111 with 15 vectors. Isotropic polarizability for W= 0.000000 61.62 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03226 -0.95520 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65472 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57221 -0.52883 -0.50796 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14411 0.20679 0.28005 0.28803 0.30974 Alpha virt. eigenvalues -- 0.32785 0.33092 0.34116 0.37759 0.38023 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41862 0.53028 0.53985 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88003 0.88841 0.89367 Alpha virt. eigenvalues -- 0.93599 0.97950 0.98268 1.06956 1.07130 Alpha virt. eigenvalues -- 1.07493 1.09168 1.12143 1.14698 1.20022 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29580 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40626 1.41955 1.43383 Alpha virt. eigenvalues -- 1.45971 1.48866 1.61267 1.62712 1.67675 Alpha virt. eigenvalues -- 1.77724 1.95846 2.00038 2.28228 2.30815 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373090 0.438437 -0.112891 0.093327 -0.055795 -0.018437 2 C 0.438437 5.303789 0.438437 -0.055795 -0.052597 -0.055795 3 C -0.112891 0.438437 5.373090 -0.018437 -0.055795 0.093327 4 C 0.093327 -0.055795 -0.018437 5.373090 0.438437 -0.112891 5 C -0.055795 -0.052597 -0.055795 0.438437 5.303789 0.438437 6 C -0.018437 -0.055795 0.093327 -0.112891 0.438437 5.373090 7 H 0.387642 -0.044473 0.003386 -0.010534 0.001083 0.000187 8 H -0.042353 0.407685 -0.042353 0.000216 0.000009 0.000216 9 H 0.000216 0.000009 0.000216 -0.042353 0.407685 -0.042353 10 H 0.000461 -0.006398 -0.021018 0.000553 -0.049735 0.397094 11 H 0.000187 0.001083 -0.010534 0.003386 -0.044473 0.387642 12 H 0.397094 -0.049735 0.000553 -0.021018 -0.006398 0.000461 13 H 0.003386 -0.044473 0.387642 0.000187 0.001083 -0.010534 14 H 0.000553 -0.049735 0.397094 0.000461 -0.006398 -0.021018 15 H -0.021018 -0.006398 0.000461 0.397094 -0.049735 0.000553 16 H -0.010534 0.001083 0.000187 0.387642 -0.044473 0.003386 7 8 9 10 11 12 1 C 0.387642 -0.042353 0.000216 0.000461 0.000187 0.397094 2 C -0.044473 0.407685 0.000009 -0.006398 0.001083 -0.049735 3 C 0.003386 -0.042353 0.000216 -0.021018 -0.010534 0.000553 4 C -0.010534 0.000216 -0.042353 0.000553 0.003386 -0.021018 5 C 0.001083 0.000009 0.407685 -0.049735 -0.044473 -0.006398 6 C 0.000187 0.000216 -0.042353 0.397094 0.387642 0.000461 7 H 0.471779 -0.002378 -0.000016 -0.000011 0.000000 -0.024093 8 H -0.002378 0.468655 0.000004 0.000397 -0.000016 0.002273 9 H -0.000016 0.000004 0.468655 0.002273 -0.002378 0.000397 10 H -0.000011 0.000397 0.002273 0.474415 -0.024093 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024093 0.471779 -0.000011 12 H -0.024093 0.002273 0.000397 -0.000005 -0.000011 0.474415 13 H -0.000062 -0.002378 -0.000016 -0.000563 -0.000291 -0.000042 14 H -0.000042 0.002273 0.000397 0.000960 -0.000563 0.001855 15 H -0.000563 0.000397 0.002273 0.001855 -0.000042 0.000960 16 H -0.000291 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000553 -0.021018 -0.010534 2 C -0.044473 -0.049735 -0.006398 0.001083 3 C 0.387642 0.397094 0.000461 0.000187 4 C 0.000187 0.000461 0.397094 0.387642 5 C 0.001083 -0.006398 -0.049735 -0.044473 6 C -0.010534 -0.021018 0.000553 0.003386 7 H -0.000062 -0.000042 -0.000563 -0.000291 8 H -0.002378 0.002273 0.000397 -0.000016 9 H -0.000016 0.000397 0.002273 -0.002378 10 H -0.000563 0.000960 0.001855 -0.000042 11 H -0.000291 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000960 -0.000563 13 H 0.471779 -0.024093 -0.000011 0.000000 14 H -0.024093 0.474415 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474415 -0.024093 16 H 0.000000 -0.000011 -0.024093 0.471779 Mulliken charges: 1 1 C -0.433364 2 C -0.225123 3 C -0.433364 4 C -0.433364 5 C -0.225123 6 C -0.433364 7 H 0.218385 8 H 0.207370 9 H 0.207370 10 H 0.223856 11 H 0.218385 12 H 0.223856 13 H 0.218385 14 H 0.223856 15 H 0.223856 16 H 0.218385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008877 2 C -0.017753 3 C 0.008877 4 C 0.008877 5 C -0.017753 6 C 0.008877 APT charges: 1 1 C 0.084202 2 C -0.212386 3 C 0.084202 4 C 0.084202 5 C -0.212386 6 C 0.084202 7 H 0.018000 8 H 0.027474 9 H 0.027474 10 H -0.009747 11 H 0.018000 12 H -0.009747 13 H 0.018000 14 H -0.009747 15 H -0.009747 16 H 0.018000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092456 2 C -0.184912 3 C 0.092456 4 C 0.092456 5 C -0.184912 6 C 0.092456 Electronic spatial extent (au): = 569.8986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3658 YY= -44.8807 ZZ= -35.6431 XY= 0.0751 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5974 YY= -5.9175 ZZ= 3.3201 XY= 0.0751 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7196 YYYY= -393.4127 ZZZZ= -308.1928 XXXY= 29.5252 XXXZ= 0.0000 YYYX= 34.8245 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9700 XXZZ= -69.6049 YYZZ= -110.6943 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9824 N-N= 2.317587050242D+02 E-N=-1.001858335976D+03 KE= 2.312266937933D+02 Symmetry AG KE= 7.470583268447D+01 Symmetry BG KE= 3.950864430672D+01 Symmetry AU KE= 4.131938099504D+01 Symmetry BU KE= 7.569283580704D+01 Exact polarizability: 53.542 -8.603 60.384 0.000 0.000 70.939 Approx polarizability: 50.672 -10.878 59.071 0.000 0.000 69.187 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0531 -4.5100 -0.0019 0.0004 0.0016 2.5989 Low frequencies --- 3.5133 209.5425 395.9110 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0167470 7.4757656 2.5573190 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000080 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 AU AU AG Frequencies -- -818.0531 209.5425 395.9110 Red. masses -- 9.8821 2.2190 6.7622 Frc consts -- 3.8964 0.0574 0.6245 IR Inten -- 5.8648 1.5723 0.0000 Raman Activ -- 0.0000 0.0000 16.8803 Depolar (P) -- 0.0000 0.0000 0.3838 Depolar (U) -- 0.0000 0.0000 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.43 0.07 0.16 0.00 0.03 -0.04 0.33 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 -0.06 -0.04 0.19 0.00 3 6 0.05 -0.43 0.07 -0.16 0.00 0.03 -0.04 0.33 0.00 4 6 0.05 -0.43 0.07 -0.16 0.00 0.03 0.04 -0.33 0.00 5 6 0.00 0.00 -0.13 0.00 0.00 -0.06 0.04 -0.19 0.00 6 6 -0.05 0.43 0.07 0.16 0.00 0.03 0.04 -0.33 0.00 7 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 -0.05 0.24 -0.01 8 1 0.00 0.00 -0.05 0.00 0.00 -0.21 -0.03 0.26 0.00 9 1 0.00 0.00 -0.05 0.00 0.00 -0.21 0.03 -0.26 0.00 10 1 0.00 -0.21 0.05 0.18 -0.12 0.20 0.03 -0.15 -0.02 11 1 -0.04 -0.01 -0.02 0.32 0.07 -0.05 0.05 -0.24 0.01 12 1 0.00 -0.21 0.05 0.18 -0.12 0.20 -0.03 0.15 0.02 13 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 -0.05 0.24 0.01 14 1 0.00 0.21 0.05 -0.18 0.12 0.20 -0.03 0.15 -0.02 15 1 0.00 0.21 0.05 -0.18 0.12 0.20 0.03 -0.15 0.02 16 1 0.04 0.01 -0.02 -0.32 -0.07 -0.05 0.05 -0.24 -0.01 4 5 6 BG BU AG Frequencies -- 419.1878 422.0408 497.0988 Red. masses -- 4.3761 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3411 0.0000 Raman Activ -- 17.2177 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.20 0.17 -0.05 -0.06 -0.05 0.06 0.02 0.09 2 6 0.00 0.00 0.12 0.11 0.12 0.00 -0.11 -0.03 0.00 3 6 -0.01 0.20 0.17 -0.05 -0.06 0.05 0.06 0.02 -0.09 4 6 0.01 -0.20 -0.17 -0.05 -0.06 0.05 -0.06 -0.02 0.09 5 6 0.00 0.00 -0.12 0.11 0.12 0.00 0.11 0.03 0.00 6 6 -0.01 0.20 -0.17 -0.05 -0.06 -0.05 -0.06 -0.02 -0.09 7 1 0.09 -0.14 0.14 -0.16 -0.02 0.02 0.29 0.02 -0.04 8 1 0.00 0.00 0.11 0.15 0.42 0.00 -0.12 -0.13 0.00 9 1 0.00 0.00 -0.11 0.15 0.42 0.00 0.12 0.13 0.00 10 1 -0.02 0.26 -0.23 -0.04 -0.20 -0.24 -0.08 0.00 -0.36 11 1 -0.09 0.14 -0.14 -0.16 -0.02 0.02 -0.29 -0.02 0.04 12 1 0.02 -0.26 0.23 -0.04 -0.20 -0.24 0.08 0.00 0.36 13 1 -0.09 0.14 0.14 -0.16 -0.02 -0.02 0.29 0.02 0.04 14 1 -0.02 0.26 0.23 -0.04 -0.20 0.24 0.08 0.00 -0.36 15 1 0.02 -0.26 -0.23 -0.04 -0.20 0.24 -0.08 0.00 0.36 16 1 0.09 -0.14 -0.14 -0.16 -0.02 -0.02 -0.29 -0.02 -0.04 7 8 9 BU AG BU Frequencies -- 528.1851 574.8449 876.1705 Red. masses -- 1.5773 2.6383 1.6030 Frc consts -- 0.2593 0.5137 0.7251 IR Inten -- 1.2943 0.0000 171.6812 Raman Activ -- 0.0000 36.2115 0.0000 Depolar (P) -- 0.0000 0.7495 0.7500 Depolar (U) -- 0.0000 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.07 -0.07 -0.08 0.05 0.02 -0.04 0.02 2 6 -0.07 0.08 0.00 -0.07 0.21 0.00 -0.02 0.15 0.00 3 6 0.01 -0.05 -0.07 -0.07 -0.08 -0.05 0.02 -0.04 -0.02 4 6 0.01 -0.05 -0.07 0.07 0.08 0.05 0.02 -0.04 -0.02 5 6 -0.07 0.08 0.00 0.07 -0.21 0.00 -0.02 0.15 0.00 6 6 0.01 -0.05 0.07 0.07 0.08 -0.05 0.02 -0.04 0.02 7 1 0.23 0.06 -0.03 0.03 -0.05 -0.01 -0.02 -0.38 -0.03 8 1 -0.03 0.37 0.00 -0.02 0.59 0.00 -0.09 -0.36 0.00 9 1 -0.03 0.37 0.00 0.02 -0.59 0.00 -0.09 -0.36 0.00 10 1 0.04 -0.18 0.27 0.06 0.13 -0.11 -0.01 0.14 -0.03 11 1 0.23 0.06 -0.03 -0.03 0.05 0.01 -0.02 -0.38 -0.03 12 1 0.04 -0.18 0.27 -0.06 -0.13 0.11 -0.01 0.14 -0.03 13 1 0.23 0.06 0.03 0.03 -0.05 0.01 -0.02 -0.38 0.03 14 1 0.04 -0.18 -0.27 -0.06 -0.13 -0.11 -0.01 0.14 0.03 15 1 0.04 -0.18 -0.27 0.06 0.13 0.11 -0.01 0.14 0.03 16 1 0.23 0.06 0.03 -0.03 0.05 -0.01 -0.02 -0.38 0.03 10 11 12 AG AU BG Frequencies -- 876.5769 905.2509 909.6405 Red. masses -- 1.3910 1.1815 1.1448 Frc consts -- 0.6297 0.5705 0.5581 IR Inten -- 0.0000 30.2731 0.0000 Raman Activ -- 9.7543 0.0000 0.7420 Depolar (P) -- 0.7222 0.7493 0.7500 Depolar (U) -- 0.8387 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.01 0.03 -0.04 -0.05 0.01 -0.03 2 6 0.02 0.12 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 3 6 0.02 0.00 -0.04 -0.01 -0.03 -0.04 0.05 -0.01 -0.03 4 6 -0.02 0.00 0.04 -0.01 -0.03 -0.04 -0.05 0.01 0.03 5 6 -0.02 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.02 6 6 -0.02 0.00 -0.04 0.01 0.03 -0.04 0.05 -0.01 0.03 7 1 -0.07 -0.34 0.02 0.05 0.45 0.02 0.19 0.26 -0.11 8 1 -0.05 -0.44 0.00 0.00 0.00 0.11 0.00 0.00 0.06 9 1 0.05 0.44 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 10 1 0.00 -0.14 0.06 0.00 0.19 0.03 0.00 0.30 -0.20 11 1 0.07 0.34 -0.02 0.05 0.45 0.02 -0.19 -0.26 0.11 12 1 0.00 0.14 -0.06 0.00 0.19 0.03 0.00 -0.30 0.20 13 1 -0.07 -0.34 -0.02 -0.05 -0.45 0.02 -0.19 -0.26 -0.11 14 1 0.00 0.14 0.06 0.00 -0.19 0.03 0.00 0.30 0.20 15 1 0.00 -0.14 -0.06 0.00 -0.19 0.03 0.00 -0.30 -0.20 16 1 0.07 0.34 0.02 -0.05 -0.45 0.02 0.19 0.26 0.11 13 14 15 AU AG BU Frequencies -- 1019.1558 1087.1741 1097.0783 Red. masses -- 1.2974 1.9464 1.2727 Frc consts -- 0.7940 1.3554 0.9025 IR Inten -- 3.4664 0.0000 38.4070 Raman Activ -- 0.0000 36.3980 0.0000 Depolar (P) -- 0.0000 0.1283 0.0000 Depolar (U) -- 0.0000 0.2274 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.01 0.01 0.03 0.12 0.02 0.00 0.06 2 6 0.00 0.00 -0.02 0.03 -0.10 0.00 -0.02 -0.05 0.00 3 6 0.08 0.02 -0.01 0.01 0.03 -0.12 0.02 0.00 -0.06 4 6 0.08 0.02 -0.01 -0.01 -0.03 0.12 0.02 0.00 -0.06 5 6 0.00 0.00 -0.02 -0.03 0.10 0.00 -0.02 -0.05 0.00 6 6 -0.08 -0.02 -0.01 -0.01 -0.03 -0.12 0.02 0.00 0.06 7 1 0.21 0.07 -0.15 -0.24 -0.21 0.22 -0.17 -0.16 0.14 8 1 0.00 0.00 0.20 0.10 0.37 0.00 0.04 0.45 0.00 9 1 0.00 0.00 0.20 -0.10 -0.37 0.00 0.04 0.45 0.00 10 1 -0.03 -0.25 0.29 0.01 0.03 0.09 -0.01 0.25 -0.08 11 1 0.21 0.07 -0.15 0.24 0.21 -0.22 -0.17 -0.16 0.14 12 1 -0.03 -0.25 0.29 -0.01 -0.03 -0.09 -0.01 0.25 -0.08 13 1 -0.21 -0.07 -0.15 -0.24 -0.21 -0.22 -0.17 -0.16 -0.14 14 1 0.03 0.25 0.29 -0.01 -0.03 0.09 -0.01 0.25 0.08 15 1 0.03 0.25 0.29 0.01 0.03 -0.09 -0.01 0.25 0.08 16 1 -0.21 -0.07 -0.15 0.24 0.21 0.22 -0.17 -0.16 -0.14 16 17 18 BG BU AU Frequencies -- 1107.4347 1135.3645 1137.3463 Red. masses -- 1.0524 1.7040 1.0262 Frc consts -- 0.7604 1.2942 0.7821 IR Inten -- 0.0000 4.2636 2.7776 Raman Activ -- 3.5681 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0968 Depolar (U) -- 0.8571 0.0000 0.1766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 2 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 4 6 -0.03 0.00 0.01 0.02 0.02 0.11 0.00 -0.02 -0.01 5 6 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.01 0.02 0.02 -0.11 0.00 0.02 -0.01 7 1 0.16 -0.22 -0.16 0.17 -0.28 -0.27 0.11 -0.21 -0.12 8 1 0.00 0.00 0.26 -0.03 0.32 0.00 0.00 0.00 0.16 9 1 0.00 0.00 -0.26 -0.03 0.32 0.00 0.00 0.00 0.16 10 1 0.03 -0.22 -0.25 0.03 0.05 0.02 -0.02 0.36 0.18 11 1 -0.16 0.22 0.16 0.17 -0.28 -0.27 0.11 -0.21 -0.12 12 1 -0.03 0.22 0.25 0.03 0.05 0.02 -0.02 0.36 0.18 13 1 -0.16 0.22 -0.16 0.17 -0.28 0.27 -0.11 0.21 -0.12 14 1 0.03 -0.22 0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 15 1 -0.03 0.22 -0.25 0.03 0.05 -0.02 0.02 -0.36 0.18 16 1 0.16 -0.22 0.16 0.17 -0.28 0.27 -0.11 0.21 -0.12 19 20 21 AG AG BG Frequencies -- 1164.9473 1222.0191 1247.4438 Red. masses -- 1.2577 1.1709 1.2330 Frc consts -- 1.0057 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9827 12.6590 7.7095 Depolar (P) -- 0.6642 0.0867 0.7500 Depolar (U) -- 0.7982 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.06 -0.04 0.02 0.03 0.00 0.07 0.01 2 6 -0.03 -0.04 0.00 0.04 0.01 0.00 0.00 0.00 0.02 3 6 0.01 0.03 0.06 -0.04 0.02 -0.03 0.00 -0.07 0.01 4 6 -0.01 -0.03 -0.06 0.04 -0.02 0.03 0.00 0.07 -0.01 5 6 0.03 0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.02 6 6 -0.01 -0.03 0.06 0.04 -0.02 -0.03 0.00 -0.07 -0.01 7 1 0.10 -0.39 -0.20 -0.02 0.03 0.02 0.00 -0.36 -0.06 8 1 -0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 -0.01 9 1 0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 0.01 10 1 -0.03 0.16 0.01 0.00 0.45 -0.03 -0.04 0.33 0.05 11 1 -0.10 0.39 0.20 0.02 -0.03 -0.02 0.00 0.36 0.06 12 1 0.03 -0.16 -0.01 0.00 -0.45 0.03 0.04 -0.33 -0.05 13 1 0.10 -0.39 0.20 -0.02 0.03 -0.02 0.00 0.36 -0.06 14 1 0.03 -0.16 0.01 0.00 -0.45 -0.03 -0.04 0.33 -0.05 15 1 -0.03 0.16 -0.01 0.00 0.45 0.03 0.04 -0.33 0.05 16 1 -0.10 0.39 -0.20 0.02 -0.03 0.02 0.00 -0.36 0.06 22 23 24 BU AU AG Frequencies -- 1267.2674 1367.7699 1391.5886 Red. masses -- 1.3421 1.4591 1.8720 Frc consts -- 1.2699 1.6083 2.1358 IR Inten -- 6.1931 2.9346 0.0000 Raman Activ -- 0.0000 0.0000 23.9073 Depolar (P) -- 0.0000 0.2889 0.2109 Depolar (U) -- 0.0000 0.4483 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 0.05 0.02 -0.05 0.08 0.00 -0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 0.03 0.00 3 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 0.08 0.00 0.01 4 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 -0.08 0.00 -0.01 5 6 -0.01 -0.03 0.00 0.00 0.00 0.10 0.16 -0.03 0.00 6 6 0.01 0.07 0.04 0.05 0.02 -0.05 -0.08 0.00 0.01 7 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 -0.09 0.10 0.10 8 1 0.00 -0.03 0.00 0.00 0.00 0.52 -0.17 -0.03 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.52 0.17 0.03 0.00 10 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 -0.08 0.18 0.39 11 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 0.09 -0.10 -0.10 12 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 0.08 -0.18 -0.39 13 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 -0.09 0.10 -0.10 14 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 0.08 -0.18 0.39 15 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 -0.08 0.18 -0.39 16 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 0.09 -0.10 0.10 25 26 27 BG BU AU Frequencies -- 1411.7941 1414.4605 1575.2084 Red. masses -- 1.3654 1.9623 1.4012 Frc consts -- 1.6034 2.3131 2.0484 IR Inten -- 0.0000 1.1683 4.9149 Raman Activ -- 26.1003 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.7297 Depolar (U) -- 0.8571 0.0000 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 -0.03 0.00 0.00 0.00 0.12 3 6 0.06 -0.02 0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 4 6 -0.06 0.02 -0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 5 6 0.00 0.00 0.07 0.16 -0.03 0.00 0.00 0.00 0.12 6 6 0.06 -0.02 -0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 7 1 -0.04 -0.06 0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.62 0.18 0.02 0.00 0.00 0.00 -0.50 10 1 0.06 -0.06 -0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 11 1 0.04 0.06 -0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 12 1 -0.06 0.06 0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 13 1 0.04 0.06 0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 14 1 0.06 -0.06 0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 15 1 -0.06 0.06 -0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 16 1 -0.04 -0.06 -0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 28 29 30 BG AU BU Frequencies -- 1606.0080 1677.7875 1679.5642 Red. masses -- 1.2445 1.4319 1.2231 Frc consts -- 1.8912 2.3748 2.0328 IR Inten -- 0.0000 0.1978 11.5507 Raman Activ -- 18.3430 0.0000 0.0000 Depolar (P) -- 0.7500 0.7490 0.0000 Depolar (U) -- 0.8571 0.8565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 3 6 -0.02 -0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 4 6 0.02 0.01 0.00 0.02 0.02 0.07 0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 -0.02 0.02 0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.02 0.07 0.04 0.00 -0.06 7 1 -0.30 -0.01 0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 -0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 -0.03 0.00 0.00 10 1 -0.04 0.08 -0.26 -0.06 0.10 -0.34 0.06 -0.06 0.33 11 1 0.30 0.01 -0.19 0.28 0.08 -0.08 -0.33 -0.01 0.15 12 1 0.04 -0.08 0.26 -0.06 0.10 -0.34 0.06 -0.06 0.33 13 1 0.30 0.01 0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 14 1 -0.04 0.08 0.26 0.06 -0.10 -0.34 0.06 -0.06 -0.33 15 1 0.04 -0.08 -0.26 0.06 -0.10 -0.34 0.06 -0.06 -0.33 16 1 -0.30 -0.01 -0.19 -0.28 -0.08 -0.08 -0.33 -0.01 -0.15 31 32 33 AG BG BU Frequencies -- 1680.7945 1732.0319 3299.1824 Red. masses -- 1.2185 2.5156 1.0604 Frc consts -- 2.0281 4.4463 6.8002 IR Inten -- 0.0000 0.0000 19.0614 Raman Activ -- 18.7534 3.3284 0.0000 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.04 0.01 0.11 0.01 0.01 -0.03 2 6 0.02 -0.01 0.00 0.00 0.00 -0.20 0.02 0.00 0.00 3 6 -0.04 0.00 -0.06 0.04 -0.01 0.11 0.01 0.01 0.03 4 6 0.04 0.00 0.06 -0.04 0.01 -0.11 0.01 0.01 0.03 5 6 -0.02 0.01 0.00 0.00 0.00 0.20 0.02 0.00 0.00 6 6 0.04 0.00 -0.06 0.04 -0.01 -0.11 0.01 0.01 -0.03 7 1 0.33 0.03 -0.15 0.22 0.03 -0.02 0.19 -0.06 0.32 8 1 0.03 -0.01 0.00 0.00 0.00 0.34 -0.28 0.04 0.00 9 1 -0.03 0.01 0.00 0.00 0.00 -0.34 -0.28 0.04 0.00 10 1 0.06 -0.06 0.32 0.07 -0.02 0.32 -0.26 -0.02 0.01 11 1 -0.33 -0.03 0.15 -0.22 -0.03 0.02 0.19 -0.06 0.32 12 1 -0.06 0.06 -0.32 -0.07 0.02 -0.32 -0.26 -0.02 0.01 13 1 0.33 0.03 0.15 -0.22 -0.03 -0.02 0.19 -0.06 -0.32 14 1 -0.06 0.06 0.32 0.07 -0.02 -0.32 -0.26 -0.02 -0.01 15 1 0.06 -0.06 -0.32 -0.07 0.02 0.32 -0.26 -0.02 -0.01 16 1 -0.33 -0.03 -0.15 0.22 0.03 0.02 0.19 -0.06 -0.32 34 35 36 BG AG AU Frequencies -- 3299.6341 3304.0011 3305.9871 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7924 6.8388 6.8071 IR Inten -- 0.0000 0.0000 42.1384 Raman Activ -- 48.6362 149.9721 0.0000 Depolar (P) -- 0.7500 0.2654 0.1505 Depolar (U) -- 0.8571 0.4195 0.2616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.01 0.01 0.03 -0.01 -0.01 -0.03 4 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.03 7 1 -0.19 0.06 -0.32 0.17 -0.06 0.29 0.18 -0.06 0.31 8 1 0.00 0.00 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 10 1 -0.32 -0.03 0.01 0.23 0.02 -0.01 -0.34 -0.03 0.02 11 1 0.19 -0.06 0.32 -0.17 0.06 -0.29 0.18 -0.06 0.31 12 1 0.32 0.03 -0.01 -0.23 -0.02 0.01 -0.34 -0.03 0.02 13 1 0.19 -0.06 -0.32 0.17 -0.06 -0.29 -0.18 0.06 0.31 14 1 -0.32 -0.03 -0.01 -0.23 -0.02 -0.01 0.34 0.03 0.02 15 1 0.32 0.03 0.01 0.23 0.02 0.01 0.34 0.03 0.02 16 1 -0.19 0.06 0.32 -0.17 0.06 0.29 -0.18 0.06 0.31 37 38 39 BU AG AU Frequencies -- 3316.9368 3319.4851 3372.3361 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0514 7.0359 7.4685 IR Inten -- 26.4843 0.0000 6.3049 Raman Activ -- 0.0000 319.1372 0.0000 Depolar (P) -- 0.7500 0.1425 0.7484 Depolar (U) -- 0.8571 0.2495 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.04 -0.01 0.07 0.07 -0.02 0.12 0.16 -0.06 0.29 8 1 0.62 -0.08 0.00 0.56 -0.07 0.00 0.00 0.00 0.00 9 1 0.62 -0.08 0.00 -0.56 0.07 0.00 0.00 0.00 0.00 10 1 -0.22 -0.02 0.01 0.26 0.02 -0.01 0.36 0.04 -0.03 11 1 0.04 -0.01 0.07 -0.07 0.02 -0.12 0.16 -0.06 0.29 12 1 -0.22 -0.02 0.01 -0.26 -0.02 0.01 0.36 0.04 -0.03 13 1 0.04 -0.01 -0.07 0.07 -0.02 -0.12 -0.16 0.06 0.29 14 1 -0.22 -0.02 -0.01 -0.26 -0.02 -0.01 -0.36 -0.04 -0.03 15 1 -0.22 -0.02 -0.01 0.26 0.02 0.01 -0.36 -0.04 -0.03 16 1 0.04 -0.01 -0.07 -0.07 0.02 0.12 -0.16 0.06 0.29 40 41 42 AG BG BU Frequencies -- 3377.9857 3378.3141 3382.8473 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4932 7.4881 7.4988 IR Inten -- 0.0000 0.0000 43.3272 Raman Activ -- 125.0256 93.2903 0.0000 Depolar (P) -- 0.6418 0.7500 0.7500 Depolar (U) -- 0.7818 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 0.06 -0.28 -0.15 0.06 -0.28 -0.15 0.05 -0.27 8 1 -0.17 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 9 1 0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 10 1 0.35 0.03 -0.03 0.38 0.04 -0.03 -0.36 -0.04 0.03 11 1 0.16 -0.06 0.28 0.15 -0.06 0.28 -0.15 0.05 -0.27 12 1 -0.35 -0.03 0.03 -0.38 -0.04 0.03 -0.36 -0.04 0.03 13 1 -0.16 0.06 0.28 0.15 -0.06 -0.28 -0.15 0.05 0.27 14 1 -0.35 -0.03 -0.03 0.38 0.04 0.03 -0.36 -0.04 -0.03 15 1 0.35 0.03 0.03 -0.38 -0.04 -0.03 -0.36 -0.04 -0.03 16 1 0.16 -0.06 -0.28 -0.15 0.06 0.28 -0.15 0.05 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.09070 447.46086 730.19764 X -0.24079 0.00000 0.97058 Y 0.97058 0.00000 0.24079 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22034 0.19357 0.11862 Rotational constants (GHZ): 4.59116 4.03329 2.47158 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.5 (Joules/Mol) 95.77187 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.63 603.12 607.22 715.21 (Kelvin) 759.94 827.07 1260.61 1261.20 1302.45 1308.77 1466.34 1564.20 1578.45 1593.35 1633.53 1636.39 1676.10 1758.21 1794.79 1823.31 1967.91 2002.18 2031.25 2035.09 2266.37 2310.68 2413.96 2416.52 2418.29 2492.00 4746.78 4747.43 4753.71 4756.57 4772.33 4775.99 4852.03 4860.16 4860.63 4867.16 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124771 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.494552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 71.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406980D-57 -57.390427 -132.146342 Total V=0 0.646782D+13 12.810758 29.497860 Vib (Bot) 0.217078D-69 -69.663385 -160.405871 Vib (Bot) 1 0.948030D+00 -0.023178 -0.053369 Vib (Bot) 2 0.451536D+00 -0.345307 -0.795100 Vib (Bot) 3 0.419140D+00 -0.377641 -0.869550 Vib (Bot) 4 0.415399D+00 -0.381535 -0.878517 Vib (Bot) 5 0.331475D+00 -0.479549 -1.104203 Vib (Bot) 6 0.303301D+00 -0.518126 -1.193029 Vib (Bot) 7 0.266451D+00 -0.574382 -1.322564 Vib (V=0) 0.344985D+01 0.537800 1.238330 Vib (V=0) 1 0.157180D+01 0.196398 0.452223 Vib (V=0) 2 0.117371D+01 0.069561 0.160170 Vib (V=0) 3 0.115244D+01 0.061618 0.141882 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108480D+01 0.035350 0.081396 Vib (V=0) 7 0.106657D+01 0.027987 0.064444 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641447D+05 4.807161 11.068896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071819 0.000016013 -0.000002247 2 6 0.000017945 0.000015847 -0.000011277 3 6 0.000009309 0.000065673 -0.000031936 4 6 -0.000009309 -0.000065673 0.000031936 5 6 -0.000017945 -0.000015847 0.000011277 6 6 -0.000071819 -0.000016013 0.000002247 7 1 -0.000023161 -0.000008759 0.000019912 8 1 -0.000009105 0.000004129 0.000026077 9 1 0.000009105 -0.000004129 -0.000026077 10 1 0.000016503 0.000001484 0.000004595 11 1 0.000023161 0.000008759 -0.000019912 12 1 -0.000016503 -0.000001484 -0.000004595 13 1 -0.000015894 -0.000014532 0.000023363 14 1 0.000002354 -0.000016465 0.000004362 15 1 -0.000002354 0.000016465 -0.000004362 16 1 0.000015894 0.000014532 -0.000023363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071819 RMS 0.000024941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031090 RMS 0.000015300 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 --- -0.27721 0.00749 0.00888 0.01579 0.01602 Eigenvalues --- 0.01703 0.02539 0.02689 0.02834 0.02950 Eigenvalues --- 0.03102 0.03643 0.03927 0.04882 0.05161 Eigenvalues --- 0.05729 0.07220 0.07921 0.08186 0.08291 Eigenvalues --- 0.08515 0.08846 0.09574 0.14240 0.14939 Eigenvalues --- 0.15552 0.16613 0.29218 0.38968 0.39052 Eigenvalues --- 0.39055 0.39120 0.39256 0.39439 0.39643 Eigenvalues --- 0.39757 0.39759 0.39916 0.46498 0.47695 Eigenvalues --- 0.53270 0.59837 Eigenvectors required to have negative eigenvalues: A25 A10 A16 A1 R13 1 0.25435 0.25435 -0.25435 -0.25435 0.24270 R5 R10 R1 A29 A11 1 0.24270 -0.24270 -0.24270 -0.15551 -0.15551 Angle between quadratic step and forces= 50.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026295 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.77D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 0.00003 0.00000 0.00002 0.00002 2.62534 R2 5.94615 -0.00002 0.00000 0.00019 0.00019 5.94634 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R5 2.62532 0.00003 0.00000 0.00002 0.00002 2.62534 R6 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R7 5.94615 -0.00002 0.00000 0.00019 0.00019 5.94634 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R10 2.62532 0.00003 0.00000 0.00002 0.00002 2.62534 R11 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62532 0.00003 0.00000 0.00002 0.00002 2.62534 R14 2.03305 0.00000 0.00000 0.00002 0.00002 2.03306 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00778 A2 2.07717 0.00001 0.00000 -0.00009 -0.00009 2.07707 A3 2.07472 -0.00001 0.00000 0.00003 0.00003 2.07474 A4 2.45480 -0.00002 0.00000 -0.00047 -0.00047 2.45433 A5 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A6 1.98627 0.00001 0.00000 0.00024 0.00024 1.98651 A7 2.10299 0.00001 0.00000 0.00015 0.00015 2.10314 A8 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A9 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A10 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00778 A11 2.07717 0.00001 0.00000 -0.00009 -0.00009 2.07707 A12 2.07472 -0.00001 0.00000 0.00003 0.00003 2.07474 A13 2.45480 -0.00002 0.00000 -0.00047 -0.00047 2.45433 A14 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A15 1.98627 0.00001 0.00000 0.00024 0.00024 1.98651 A16 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00778 A17 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A18 2.45480 -0.00002 0.00000 -0.00047 -0.00047 2.45433 A19 2.07472 -0.00001 0.00000 0.00003 0.00003 2.07474 A20 2.07717 0.00001 0.00000 -0.00009 -0.00009 2.07707 A21 1.98627 0.00001 0.00000 0.00024 0.00024 1.98651 A22 2.10299 0.00001 0.00000 0.00015 0.00015 2.10314 A23 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A24 2.06299 -0.00001 0.00000 -0.00017 -0.00017 2.06283 A25 1.00792 -0.00003 0.00000 -0.00014 -0.00014 1.00778 A26 1.69417 0.00002 0.00000 0.00020 0.00020 1.69437 A27 2.45480 -0.00002 0.00000 -0.00047 -0.00047 2.45433 A28 2.07472 -0.00001 0.00000 0.00003 0.00003 2.07474 A29 2.07717 0.00001 0.00000 -0.00009 -0.00009 2.07707 A30 1.98627 0.00001 0.00000 0.00024 0.00024 1.98651 D1 0.76302 0.00001 0.00000 0.00013 0.00013 0.76316 D2 -2.02469 0.00002 0.00000 0.00073 0.00073 -2.02396 D3 3.10310 -0.00002 0.00000 -0.00042 -0.00042 3.10268 D4 0.31538 -0.00001 0.00000 0.00018 0.00018 0.31556 D5 -0.62501 0.00001 0.00000 -0.00002 -0.00002 -0.62503 D6 2.87046 0.00002 0.00000 0.00058 0.00058 2.87103 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.05057 0.00001 0.00000 0.00007 0.00007 1.05064 D9 -1.43543 0.00000 0.00000 -0.00009 -0.00009 -1.43552 D10 1.43543 0.00000 0.00000 0.00009 0.00009 1.43552 D11 -0.65559 0.00001 0.00000 0.00015 0.00015 -0.65543 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05057 -0.00001 0.00000 -0.00007 -0.00007 -1.05064 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.65559 -0.00001 0.00000 -0.00015 -0.00015 0.65543 D16 -0.76302 -0.00001 0.00000 -0.00013 -0.00013 -0.76316 D17 -3.10310 0.00002 0.00000 0.00042 0.00042 -3.10268 D18 0.62501 -0.00001 0.00000 0.00002 0.00002 0.62503 D19 2.02469 -0.00002 0.00000 -0.00073 -0.00073 2.02396 D20 -0.31538 0.00001 0.00000 -0.00018 -0.00018 -0.31556 D21 -2.87046 -0.00002 0.00000 -0.00058 -0.00058 -2.87103 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05057 -0.00001 0.00000 -0.00007 -0.00007 -1.05064 D24 1.43543 0.00000 0.00000 0.00009 0.00009 1.43552 D25 -1.43543 0.00000 0.00000 -0.00009 -0.00009 -1.43552 D26 0.65559 -0.00001 0.00000 -0.00015 -0.00015 0.65543 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.05057 0.00001 0.00000 0.00007 0.00007 1.05064 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.65559 0.00001 0.00000 0.00015 0.00015 -0.65543 D31 0.76302 0.00001 0.00000 0.00013 0.00013 0.76316 D32 -2.02469 0.00002 0.00000 0.00073 0.00073 -2.02396 D33 -0.62501 0.00001 0.00000 -0.00002 -0.00002 -0.62503 D34 2.87046 0.00002 0.00000 0.00058 0.00058 2.87103 D35 3.10310 -0.00002 0.00000 -0.00042 -0.00042 3.10268 D36 0.31538 -0.00001 0.00000 0.00018 0.00018 0.31556 D37 -0.76302 -0.00001 0.00000 -0.00013 -0.00013 -0.76316 D38 0.62501 -0.00001 0.00000 0.00002 0.00002 0.62503 D39 -3.10310 0.00002 0.00000 0.00042 0.00042 -3.10268 D40 2.02469 -0.00002 0.00000 -0.00073 -0.00073 2.02396 D41 -2.87046 -0.00002 0.00000 -0.00058 -0.00058 -2.87103 D42 -0.31538 0.00001 0.00000 -0.00018 -0.00018 -0.31556 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.123532D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7495 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0129 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8725 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6498 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.069 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8052 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4924 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.2009 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.2009 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7495 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0129 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8725 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6498 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.069 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8052 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7495 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.069 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6498 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8725 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0129 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8052 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4924 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.2009 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.2009 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7495 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.069 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6498 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8725 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0129 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8052 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7181 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -116.0063 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7945 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0701 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8104 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4652 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1933 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2443 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2443 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5624 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1933 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5624 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7181 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7945 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8104 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 116.0063 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0701 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4652 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1933 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2443 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2443 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5624 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1933 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5624 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7181 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -116.0063 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8104 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4652 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7945 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0701 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7181 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8104 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7945 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 116.0063 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4652 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|AWP13|27-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ant i2_optimisation||0,1|C,1.144379445,-0.9427590547,-0.5261365745|C,-0.06 22334834,-0.7949504675,-1.1986519798|C,-0.6259174345,0.4636124245,-1.3 669343548|C,0.6259174342,-0.4636124242,1.3669343545|C,0.0622334831,0.7 949504678,1.1986519795|C,-1.1443794453,0.9427590549,0.5261365742|H,1.5 415900999,-1.9317365948,-0.3781170698|H,-0.7021908415,-1.654949296,-1. 2897122944|H,0.7021908412,1.6549492963,1.2897122941|H,-1.8977544814,0. 1854397011,0.6398268116|H,-1.5415901003,1.9317365951,0.3781170695|H,1. 897754481,-0.1854397009,-0.6398268119|H,-1.5786177647,0.5470404967,-1. 8600514714|H,0.0221698739,1.3045751824,-1.5306307176|H,-0.0221698743,- 1.3045751821,1.5306307173|H,1.5786177644,-0.5470404964,1.8600514711||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-231.6193224|RMSD=1.751e-010|RMS F=2.494e-005|ZeroPoint=0.1526222|Thermal=0.1579816|Dipole=0.,0.,0.|Dip oleDeriv=0.0772343,-0.1240988,-0.1117689,0.097577,0.1188724,0.0248018, -0.1120646,0.1215612,0.0565003,0.0001586,0.1290566,0.2663059,0.0031595 ,-0.0058276,-0.0567339,0.0557226,-0.3218096,-0.6314889,0.0311333,0.131 5251,-0.0483256,0.013096,0.0120068,-0.0831178,0.1246671,0.0375086,0.20 94668,0.0311333,0.1315251,-0.0483256,0.013096,0.0120068,-0.0831178,0.1 246671,0.0375086,0.2094668,0.0001584,0.1290564,0.2663058,0.0031595,-0. 0058273,-0.0567338,0.0557224,-0.3218096,-0.631489,0.0772343,-0.1240988 ,-0.1117689,0.097577,0.1188724,0.0248018,-0.1120646,0.1215612,0.056500 3,0.0000932,0.0609551,-0.0050932,0.0874934,-0.0730902,0.0215868,0.0515 84,0.0005568,0.1269981,-0.0138602,-0.1048331,-0.0798337,-0.064021,-0.0 633617,-0.0238845,-0.0115688,0.0620452,0.159644,-0.0138602,-0.1048331, 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:41:21 2015.