Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3012. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and B oat\boat\boat_ts_QST2_optfreq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.52056 1.56058 0.14647 C -1.24613 1.4668 -0.16904 C -0.53973 0.18247 -0.52742 C 0.53991 -0.18234 0.52745 C 1.24606 -1.46678 0.16902 C 2.52047 -1.5607 -0.14658 H -2.97234 2.49857 0.4078 H -0.62964 2.34981 -0.16522 H 0.6294 -2.34967 0.16563 H 3.16731 -0.70252 -0.15385 H 2.97218 -2.49878 -0.40758 H -3.16752 0.70247 0.15378 H -0.05366 0.28345 -1.49281 H -1.25799 -0.62694 -0.60269 H 1.25833 0.62692 0.60271 H 0.05395 -0.28338 1.49287 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.74036 -0.09713 0.53923 C 0.97341 -1.58051 0.39019 C 2.15685 -2.15607 0.36256 C -1.32398 2.56315 -0.56115 C -0.14049 1.98772 -0.58869 C 0.09282 0.50437 -0.73763 H 0.07906 0.09171 1.37911 H 0.08573 -2.18119 0.28543 H 0.747 2.58862 -0.48355 H -0.84643 -0.00026 -0.93727 H 0.7542 0.31543 -1.57745 H 1.67971 0.4073 0.73889 H 2.26869 -3.21661 0.24057 H 3.06481 -1.59023 0.46439 H -2.23202 1.99743 -0.66296 H -1.43597 3.62368 -0.43884 Iteration 1 RMS(Cart)= 0.13673733 RMS(Int)= 1.08165037 Iteration 2 RMS(Cart)= 0.12717836 RMS(Int)= 1.03520165 Iteration 3 RMS(Cart)= 0.10622595 RMS(Int)= 0.99740625 Iteration 4 RMS(Cart)= 0.08779114 RMS(Int)= 0.96887044 Iteration 5 RMS(Cart)= 0.07020103 RMS(Int)= 0.94745892 Iteration 6 RMS(Cart)= 0.06280073 RMS(Int)= 0.93083161 Iteration 7 RMS(Cart)= 0.05694128 RMS(Int)= 0.91751260 Iteration 8 RMS(Cart)= 0.05305482 RMS(Int)= 0.90685697 Iteration 9 RMS(Cart)= 0.05473520 RMS(Int)= 0.88906647 Iteration 10 RMS(Cart)= 0.04759948 RMS(Int)= 0.87738548 Iteration 11 RMS(Cart)= 0.04553188 RMS(Int)= 0.86987353 Iteration 12 RMS(Cart)= 0.04423489 RMS(Int)= 0.86496356 Iteration 13 RMS(Cart)= 0.04274472 RMS(Int)= 0.86191608 Iteration 14 RMS(Cart)= 0.04044808 RMS(Int)= 0.86050036 Iteration 15 RMS(Cart)= 0.03835466 RMS(Int)= 0.86046971 Iteration 16 RMS(Cart)= 0.02396220 RMS(Int)= 0.86096679 Iteration 17 RMS(Cart)= 0.02437011 RMS(Int)= 0.86159438 Iteration 18 RMS(Cart)= 0.00468387 RMS(Int)= 0.86209554 Iteration 19 RMS(Cart)= 0.00250230 RMS(Int)= 0.86245770 Iteration 20 RMS(Cart)= 0.00220218 RMS(Int)= 0.86273512 Iteration 21 RMS(Cart)= 0.00180670 RMS(Int)= 0.86295173 Iteration 22 RMS(Cart)= 0.00143374 RMS(Int)= 0.86312328 Iteration 23 RMS(Cart)= 0.00112159 RMS(Int)= 0.86326000 Iteration 24 RMS(Cart)= 0.00087221 RMS(Int)= 0.86336922 Iteration 25 RMS(Cart)= 0.00067995 RMS(Int)= 0.86345527 Iteration 26 RMS(Cart)= 0.00052914 RMS(Int)= 0.86352329 Iteration 27 RMS(Cart)= 0.00041160 RMS(Int)= 0.86357725 Iteration 28 RMS(Cart)= 0.00032035 RMS(Int)= 0.86362013 Iteration 29 RMS(Cart)= 0.00024958 RMS(Int)= 0.86365424 Iteration 30 RMS(Cart)= 0.00019468 RMS(Int)= 0.86368138 Iteration 31 RMS(Cart)= 0.00015205 RMS(Int)= 0.86370297 Iteration 32 RMS(Cart)= 0.00011889 RMS(Int)= 0.86372015 Iteration 33 RMS(Cart)= 0.00009308 RMS(Int)= 0.86373382 Iteration 34 RMS(Cart)= 0.00007294 RMS(Int)= 0.86374469 Iteration 35 RMS(Cart)= 0.00005722 RMS(Int)= 0.86375335 Iteration 36 RMS(Cart)= 0.00004492 RMS(Int)= 0.86376023 Iteration 37 RMS(Cart)= 0.00003529 RMS(Int)= 0.86376571 Iteration 38 RMS(Cart)= 0.00002775 RMS(Int)= 0.86377007 Iteration 39 RMS(Cart)= 0.00002183 RMS(Int)= 0.86377354 Iteration 40 RMS(Cart)= 0.00001718 RMS(Int)= 0.86377630 Iteration 41 RMS(Cart)= 0.00001353 RMS(Int)= 0.86377850 Iteration 42 RMS(Cart)= 0.00001066 RMS(Int)= 0.86378025 Iteration 43 RMS(Cart)= 0.00000840 RMS(Int)= 0.86378164 Iteration 44 RMS(Cart)= 0.00000663 RMS(Int)= 0.86378276 Iteration 45 RMS(Cart)= 0.00000522 RMS(Int)= 0.86378364 Iteration 46 RMS(Cart)= 0.00000412 RMS(Int)= 0.86378435 Iteration 47 RMS(Cart)= 0.00000325 RMS(Int)= 0.86378491 Iteration 48 RMS(Cart)= 0.00000257 RMS(Int)= 0.86378536 Iteration 49 RMS(Cart)= 0.00000203 RMS(Int)= 0.86378572 Iteration 50 RMS(Cart)= 0.00000160 RMS(Int)= 0.86378600 Iteration 51 RMS(Cart)= 0.00000126 RMS(Int)= 0.86378623 Iteration 52 RMS(Cart)= 0.00000100 RMS(Int)= 0.86378641 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.86378656 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.86378667 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.86378676 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.86378684 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.86378690 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.86378694 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.86378698 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.86378701 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.86378704 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4873 2.6358 0.1821 0.1484 0.8152 2 11.2181 7.1184 -4.1418 -4.0997 0.9898 3 2.0285 2.0399 0.0115 0.0115 1.0000 4 2.0309 2.0404 0.0095 0.0095 5 2.8515 2.6326 -0.1821 -0.2189 1.2025 6 2.0351 2.0351 0.0000 0.0000 7 2.9345 7.0876 4.1418 4.1531 1.0027 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0095 -0.0095 10 2.8515 2.6343 -0.1821 -0.2171 1.1926 11 2.0499 2.0404 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4874 2.6309 0.1821 0.1435 0.7884 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 1.0846 0.7154 0.5720 0.7996 18 2.1272 1.9886 -0.1039 -0.1385 1.3330 19 2.1266 2.3582 -0.1036 0.2316 -2.2355 20 2.5479 2.2162 -0.3284 -0.3317 1.0100 21 1.6626 1.6943 0.1235 0.0316 0.2561 22 2.0294 1.9233 -0.0747 -0.1061 1.4198 23 2.1783 2.1165 0.0000 -0.0618 24 2.0886 2.0684 -0.0363 -0.0203 0.5576 25 2.0161 2.0690 0.0364 0.0529 1.4543 26 1.9434 1.0124 -0.7155 -0.9310 1.3012 27 1.9195 2.0253 0.1038 0.1059 1.0195 28 1.9194 2.3427 0.1035 0.4233 4.0916 29 1.8909 2.1993 0.3285 0.3085 0.9390 30 1.9094 1.7143 -0.1235 -0.1951 1.5801 31 1.8799 1.9115 0.0749 0.0316 0.4219 32 1.9433 0.9678 -0.7154 -0.9755 1.3637 33 1.9096 1.7341 -0.1235 -0.1755 1.4215 34 1.8910 2.4848 0.3284 0.5938 1.8079 35 1.9194 2.1345 0.1036 0.2151 2.0761 36 1.9193 1.9039 0.1039 -0.0155 -0.1488 37 1.8799 2.0278 0.0747 0.1479 1.9787 38 2.1783 2.1414 0.0000 -0.0369 39 2.0160 2.0689 0.0363 0.0529 1.4573 40 2.0888 2.0727 -0.0364 -0.0161 0.4442 41 0.5125 0.8888 0.7155 0.3764 0.5260 42 1.6625 1.7725 0.1235 0.1100 0.8906 43 2.5479 2.3283 -0.3285 -0.2196 0.6685 44 2.1263 2.1592 -0.1035 0.0328 -0.3173 45 2.1272 1.9156 -0.1038 -0.2115 2.0370 46 2.0297 2.1055 -0.0749 0.0758 -1.0117 47 0.4683 1.0569 0.7666 0.5886 0.7678 48 -2.6545 -1.8230 0.7660 0.8315 1.0855 49 3.1260 -3.1206 -2.6558 -6.2466 2.3521 50 0.0031 0.2827 0.4853 0.2795 0.5760 51 -0.0190 -0.1742 -0.0496 -0.1552 3.1308 52 3.1414 -3.0541 -0.0501 -6.1954 123.6631 53 3.1414 -3.1040 0.0000 -6.2454 54 0.4110 1.0096 0.3026 0.5986 1.9783 55 -2.3580 -1.7025 0.6647 0.6555 0.9863 56 2.3572 1.4309 -0.6643 -0.9264 1.3945 57 -0.3732 -0.7388 -0.3618 -0.3656 1.0106 58 3.1410 2.8323 -3.1413 -0.3087 0.0983 59 -0.4111 -0.6972 -0.3027 -0.2861 0.9453 60 -3.1416 -2.8669 3.1415 0.2747 0.0874 61 0.3726 0.7042 0.3620 0.3316 0.9161 62 -2.0014 -1.0343 0.7665 0.9672 1.2619 63 2.1855 -3.0902 -2.6560 -5.2757 1.9864 64 0.1181 0.1547 -0.0495 0.0366 -0.7389 65 1.1221 1.8456 0.7663 0.7234 0.9441 66 -0.9741 -0.2104 0.4855 0.7637 1.5731 67 -3.0416 3.0345 -0.0497 6.0760 -122.2721 68 3.1414 3.0811 0.0000 -0.0604 69 -1.0164 -1.0561 0.3027 -0.0396 -0.1310 70 1.0286 1.7557 0.6643 0.7271 1.0946 71 -1.0287 -1.4443 -0.6647 -0.4156 0.6252 72 1.0966 0.7017 -0.3620 -0.3948 1.0908 73 -3.1416 -2.7696 3.1413 0.3719 0.1184 74 1.0161 0.6762 -0.3026 -0.3399 1.1233 75 3.1414 2.8222 -3.1415 -0.3192 0.1016 76 -1.0967 -0.6491 0.3618 0.4476 1.2372 77 2.0015 1.2653 -0.7666 -0.7362 0.9604 78 -1.1225 -1.8517 -0.7660 -0.7292 0.9519 79 -0.1181 -0.1024 0.0496 0.0157 0.3175 80 3.0412 3.0639 0.0501 0.0227 0.4534 81 -2.1855 -2.5537 2.6558 -0.3681 -0.1386 82 0.9737 0.6126 -0.4853 -0.3612 0.7442 83 -0.4685 -1.2288 -0.7665 -0.7603 0.9919 84 0.0190 0.1083 0.0495 0.0893 1.8036 85 -3.1264 2.7776 2.6560 5.9040 2.2229 86 2.6547 1.8881 -0.7663 -0.7666 1.0004 87 -3.1410 -3.0580 0.0497 0.0830 1.6701 88 -0.0032 -0.3887 -0.4855 -0.3855 0.7941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 3.7669 5.9364 1.5529 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.3931 1.509 1.3163 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7506 1.5529 5.9364 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.394 1.5089 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3922 1.3163 1.509 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 62.1429 29.3672 111.3442 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.941 121.8784 109.969 estimate D2E/DX2 ! ! A3 A(2,1,12) 135.1132 121.8442 109.973 estimate D2E/DX2 ! ! A4 A(6,1,7) 126.9774 145.9831 108.3463 estimate D2E/DX2 ! ! A5 A(6,1,12) 97.0738 95.2619 109.4098 estimate D2E/DX2 ! ! A6 A(7,1,12) 110.1966 116.2772 107.7118 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2659 124.8085 124.8054 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.5091 119.6696 115.5072 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.5432 115.514 119.6798 estimate D2E/DX2 ! ! A10 A(2,3,4) 58.0079 111.3512 29.3627 estimate D2E/DX2 ! ! A11 A(2,3,13) 116.0437 109.9778 121.8776 estimate D2E/DX2 ! ! A12 A(2,3,14) 134.2276 109.9743 121.8296 estimate D2E/DX2 ! ! A13 A(4,3,13) 126.0131 108.3392 145.9832 estimate D2E/DX2 ! ! A14 A(4,3,14) 98.2246 109.402 95.2545 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.5201 107.7093 116.2925 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.45 111.3442 29.3672 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.3541 109.4098 95.2619 estimate D2E/DX2 ! ! A18 A(3,4,16) 142.368 108.3463 145.9831 estimate D2E/DX2 ! ! A19 A(5,4,15) 122.2957 109.973 121.8442 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.0827 109.969 121.8784 estimate D2E/DX2 ! ! A21 A(15,4,16) 116.186 107.7119 116.2772 estimate D2E/DX2 ! ! A22 A(4,5,6) 122.6906 124.8054 124.8085 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.5401 115.5072 119.6696 estimate D2E/DX2 ! ! A24 A(6,5,9) 118.7546 119.6798 115.514 estimate D2E/DX2 ! ! A25 A(1,6,5) 50.9262 29.3627 111.3512 estimate D2E/DX2 ! ! A26 A(1,6,10) 101.5546 95.2545 109.402 estimate D2E/DX2 ! ! A27 A(1,6,11) 133.4007 145.9832 108.3392 estimate D2E/DX2 ! ! A28 A(5,6,10) 123.7106 121.8296 109.9743 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.7574 121.8776 109.9778 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.6342 116.2925 107.7093 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.5554 26.8329 114.6751 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -104.4502 -152.0934 -64.3118 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.7989 179.106 -125.2226 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 16.1955 0.1797 55.7905 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -9.9794 -1.0875 -6.7678 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.985 179.9861 174.2452 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -177.8448 179.9874 179.9918 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 57.8438 23.5461 58.2204 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -97.5465 -135.1059 -58.9413 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 81.9832 135.0596 58.9354 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -42.3282 -21.3818 -62.836 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 162.2816 179.9662 -179.9977 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -39.9487 -23.5565 -58.2377 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -164.2601 -179.9978 179.9909 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 40.3497 21.3502 62.8292 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -59.2582 -114.6742 -26.8453 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -177.0556 125.2221 -179.1299 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.8613 6.7644 1.0887 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.7424 64.2921 152.1023 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -12.055 -55.8116 -0.1822 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 173.8619 -174.2693 -179.9637 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 176.5337 179.9918 179.9874 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -60.5088 -58.2377 -23.5565 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 100.597 58.9354 135.0596 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -82.7515 -58.9413 -135.1059 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 40.206 62.8292 21.3502 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -158.6881 -179.9977 179.9662 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 38.7449 58.2204 23.5461 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 161.7024 179.9909 -179.9978 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -37.1918 -62.836 -21.3818 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 72.4936 114.6751 26.8329 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -106.0935 -64.3118 -152.0934 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -5.8661 -6.7678 -1.0875 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 175.5468 174.2452 179.9861 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.3155 -125.2226 179.106 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.0975 55.7905 0.1797 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -70.4053 -26.8453 -114.6742 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 6.2072 1.0887 6.7644 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.1446 -179.1299 125.2221 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 108.1788 152.1023 64.2921 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.2087 -179.9637 -174.2693 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.2712 -0.1822 -55.8116 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 -1.634679 0.903450 0.205409 2 6 0 -0.871938 1.171621 -0.931144 3 6 0 -0.567941 0.170274 -1.850716 4 6 0 0.452957 -0.062668 1.750743 5 6 0 0.667658 -1.061197 0.801964 6 6 0 1.620103 -0.947407 -0.207089 7 1 0 -1.815759 1.768285 0.825522 8 1 0 -0.316561 2.093405 -0.971741 9 1 0 0.055650 -1.946541 0.839244 10 1 0 2.324993 -0.132493 -0.276640 11 1 0 1.873679 -1.927508 -0.581731 12 1 0 -2.220694 0.065996 0.553332 13 1 0 0.068342 0.459529 -2.673352 14 1 0 -0.890748 -0.851122 -1.986129 15 1 0 1.076097 0.816831 1.813750 16 1 0 0.178888 -0.520512 2.689112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394791 0.000000 3 C 2.429635 1.393099 0.000000 4 C 2.771221 3.235944 3.750600 0.000000 5 C 3.084878 3.218617 3.174891 1.394037 0.000000 6 C 3.766886 3.350344 2.956054 2.445015 1.392224 7 H 1.079477 2.081509 3.357520 3.058676 3.764822 8 H 2.130519 1.076930 2.129372 3.557068 3.750498 9 H 3.373633 3.703731 3.479317 2.130178 1.076930 10 H 4.121231 3.514179 3.307332 2.760376 2.184636 11 H 4.576296 4.155129 3.460133 3.307040 2.029678 12 H 1.079719 2.290244 2.919232 2.932364 3.110460 13 H 3.374109 2.103923 1.079470 4.471380 3.840522 14 H 2.904271 2.281412 1.079718 4.048631 3.200972 15 H 3.153184 3.384546 4.068072 1.079719 2.171986 16 H 3.389023 4.132046 4.652417 1.079477 2.023009 6 7 8 9 10 6 C 0.000000 7 H 4.499602 0.000000 8 H 3.685363 2.362933 0.000000 9 H 2.130867 4.159603 4.442901 0.000000 10 H 1.079718 4.687595 3.523577 3.112215 0.000000 11 H 1.079470 5.408438 4.595324 2.307544 1.875858 12 H 4.044372 1.770833 3.172060 3.051850 4.625097 13 H 3.235720 4.183874 2.390226 4.257659 3.344726 14 H 3.078738 3.952508 3.166846 3.174640 3.712111 15 H 2.737201 3.200734 3.365724 3.102773 2.613558 16 H 3.263024 3.562328 4.525471 2.338966 3.681306 11 12 13 14 15 11 H 0.000000 12 H 4.693220 0.000000 13 H 3.651310 3.975682 0.000000 14 H 3.282224 3.009771 1.763501 0.000000 15 H 3.729056 3.608496 4.612735 4.592344 0.000000 16 H 3.943396 3.265508 5.452406 4.807422 1.832957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366221 -1.205935 -0.263701 2 6 0 -1.639983 -0.008974 0.397949 3 6 0 -1.447227 1.222042 -0.225083 4 6 0 1.356124 -1.223060 0.254184 5 6 0 1.472666 -0.009105 -0.421144 6 6 0 1.472885 1.219086 0.234474 7 1 0 -1.576896 -2.088127 0.321640 8 1 0 -1.767779 -0.030207 1.467058 9 1 0 1.543032 -0.022776 -1.495685 10 1 0 1.481007 1.324782 1.308975 11 1 0 1.927045 1.968892 -0.395435 12 1 0 -1.129207 -1.481074 -1.280518 13 1 0 -1.638633 2.094877 0.380540 14 1 0 -1.215219 1.527116 -1.234485 15 1 0 1.352177 -1.285497 1.332090 16 1 0 1.935012 -1.972314 -0.264256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4211759 2.5583785 1.8388805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5232150107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723376. 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) = -231.528809352 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18867 -11.18406 -11.17527 -11.16756 -11.16640 Alpha occ. eigenvalues -- -11.16399 -1.06634 -1.04984 -0.91426 -0.89500 Alpha occ. eigenvalues -- -0.76071 -0.74186 -0.64226 -0.63044 -0.61490 Alpha occ. eigenvalues -- -0.59202 -0.51502 -0.50806 -0.50578 -0.49844 Alpha occ. eigenvalues -- -0.44211 -0.34638 -0.22560 Alpha virt. eigenvalues -- 0.05567 0.20072 0.25235 0.28081 0.28991 Alpha virt. eigenvalues -- 0.31272 0.31881 0.32686 0.34788 0.37520 Alpha virt. eigenvalues -- 0.38536 0.39744 0.42163 0.51421 0.52818 Alpha virt. eigenvalues -- 0.58011 0.59124 0.85162 0.88199 0.92023 Alpha virt. eigenvalues -- 0.93841 0.95611 1.00734 1.02740 1.04390 Alpha virt. eigenvalues -- 1.05068 1.07541 1.10921 1.13263 1.14616 Alpha virt. eigenvalues -- 1.18288 1.25942 1.29085 1.29555 1.33269 Alpha virt. eigenvalues -- 1.33810 1.34372 1.39069 1.39382 1.40558 Alpha virt. eigenvalues -- 1.41089 1.45007 1.51481 1.57878 1.62034 Alpha virt. eigenvalues -- 1.67616 1.79766 1.83331 2.02285 2.13486 Alpha virt. eigenvalues -- 2.17792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255935 0.423902 -0.108367 0.088590 -0.009127 -0.005501 2 C 0.423902 5.179249 0.463778 -0.007599 -0.014610 -0.004782 3 C -0.108367 0.463778 5.243987 -0.005923 -0.004891 0.052824 4 C 0.088590 -0.007599 -0.005923 5.308289 0.398313 -0.100512 5 C -0.009127 -0.014610 -0.004891 0.398313 5.236789 0.447905 6 C -0.005501 -0.004782 0.052824 -0.100512 0.447905 5.290024 7 H 0.383483 -0.057126 0.003769 -0.000437 0.000077 0.000003 8 H -0.038209 0.410579 -0.037230 0.000102 0.000062 0.000089 9 H -0.000119 0.000066 0.000227 -0.040767 0.406799 -0.040534 10 H 0.000053 0.000046 -0.000530 -0.000528 -0.042838 0.395508 11 H -0.000013 0.000023 0.000422 0.004078 -0.067007 0.388761 12 H 0.385564 -0.025573 -0.000439 -0.000719 -0.000256 0.000014 13 H 0.003424 -0.053104 0.383321 -0.000007 0.000076 0.000399 14 H -0.000442 -0.026835 0.385567 -0.000013 0.000044 0.000275 15 H -0.001658 0.000125 0.000113 0.395059 -0.046282 -0.000763 16 H -0.000247 0.000021 0.000016 0.385776 -0.067943 0.004003 7 8 9 10 11 12 1 C 0.383483 -0.038209 -0.000119 0.000053 -0.000013 0.385564 2 C -0.057126 0.410579 0.000066 0.000046 0.000023 -0.025573 3 C 0.003769 -0.037230 0.000227 -0.000530 0.000422 -0.000439 4 C -0.000437 0.000102 -0.040767 -0.000528 0.004078 -0.000719 5 C 0.000077 0.000062 0.406799 -0.042838 -0.067007 -0.000256 6 C 0.000003 0.000089 -0.040534 0.395508 0.388761 0.000014 7 H 0.495080 -0.002787 0.000000 0.000000 0.000000 -0.029783 8 H -0.002787 0.430083 0.000003 0.000034 0.000000 0.001200 9 H 0.000000 0.000003 0.457846 0.001676 -0.002799 0.000198 10 H 0.000000 0.000034 0.001676 0.458064 -0.020767 0.000001 11 H 0.000000 0.000000 -0.002799 -0.020767 0.500349 -0.000001 12 H -0.029783 0.001200 0.000198 0.000001 -0.000001 0.436133 13 H -0.000080 -0.002347 0.000000 0.000020 -0.000002 0.000012 14 H 0.000012 0.001228 0.000132 0.000008 0.000058 0.000552 15 H 0.000025 0.000064 0.001933 0.001335 0.000020 0.000024 16 H -0.000002 0.000000 -0.003339 -0.000008 -0.000174 0.000053 13 14 15 16 1 C 0.003424 -0.000442 -0.001658 -0.000247 2 C -0.053104 -0.026835 0.000125 0.000021 3 C 0.383321 0.385567 0.000113 0.000016 4 C -0.000007 -0.000013 0.395059 0.385776 5 C 0.000076 0.000044 -0.046282 -0.067943 6 C 0.000399 0.000275 -0.000763 0.004003 7 H -0.000080 0.000012 0.000025 -0.000002 8 H -0.002347 0.001228 0.000064 0.000000 9 H 0.000000 0.000132 0.001933 -0.003339 10 H 0.000020 0.000008 0.001335 -0.000008 11 H -0.000002 0.000058 0.000020 -0.000174 12 H 0.000012 0.000552 0.000024 0.000053 13 H 0.494603 -0.031038 0.000000 0.000000 14 H -0.031038 0.442406 0.000002 0.000000 15 H 0.000000 0.000002 0.474877 -0.026368 16 H 0.000000 0.000000 -0.026368 0.513453 Mulliken charges: 1 1 C -0.377267 2 C -0.288160 3 C -0.376642 4 C -0.423702 5 C -0.237109 6 C -0.427713 7 H 0.207767 8 H 0.237128 9 H 0.218680 10 H 0.207925 11 H 0.197052 12 H 0.233020 13 H 0.204723 14 H 0.228044 15 H 0.201494 16 H 0.194760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063520 2 C -0.051032 3 C 0.056125 4 C -0.027448 5 C -0.018429 6 C -0.022736 Electronic spatial extent (au): = 716.8002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0517 Y= 0.0269 Z= -0.1873 Tot= 0.1962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9086 YY= -37.5638 ZZ= -35.0891 XY= -0.0315 XZ= -1.1785 YZ= -0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7214 YY= 0.6234 ZZ= 3.0981 XY= -0.0315 XZ= -1.1785 YZ= -0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3792 YYY= 1.0890 ZZZ= 0.4025 XYY= -1.3627 XXY= -0.7473 XXZ= 0.9805 XZZ= 0.4352 YZZ= 0.1714 YYZ= -1.5235 XYZ= 0.0400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.7548 YYYY= -330.2345 ZZZZ= -90.0557 XXXY= -1.1145 XXXZ= -11.3693 YYYX= -0.3124 YYYZ= -0.4587 ZZZX= -1.3899 ZZZY= 0.2938 XXYY= -138.1398 XXZZ= -103.6146 YYZZ= -66.5280 XXYZ= -0.2095 YYXZ= -1.5002 ZZXY= 0.5799 N-N= 2.125232150107D+02 E-N=-9.627783573580D+02 KE= 2.306642279532D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021517186 0.028495005 0.039289529 2 6 -0.007497631 -0.068586723 -0.002493456 3 6 0.033668924 0.022951070 -0.004559974 4 6 -0.014316522 -0.017138250 -0.004776700 5 6 0.034256201 0.034682032 -0.021724691 6 6 -0.033243989 -0.024524639 0.019048814 7 1 -0.000732173 -0.002902189 0.002580122 8 1 -0.009732762 0.000001375 -0.004846084 9 1 0.006791874 -0.001390418 0.004228461 10 1 -0.007167533 -0.004927095 -0.000027856 11 1 0.005162209 0.011339425 -0.021281754 12 1 0.007125907 -0.003243712 -0.023747092 13 1 0.000268326 0.000036562 0.001337118 14 1 -0.013478650 0.010535703 0.017489453 15 1 -0.003986908 -0.004715730 -0.004972596 16 1 -0.018634460 0.019387583 0.004456707 ------------------------------------------------------------------- Cartesian Forces: Max 0.068586723 RMS 0.019159774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031857302 RMS 0.010245230 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 --- 0.00481 0.01008 0.01026 0.01658 0.01850 Eigenvalues --- 0.01914 0.02180 0.02214 0.02762 0.02905 Eigenvalues --- 0.03158 0.03328 0.03541 0.04190 0.06341 Eigenvalues --- 0.06940 0.09343 0.10299 0.10964 0.11038 Eigenvalues --- 0.11708 0.12167 0.12977 0.13570 0.15425 Eigenvalues --- 0.15994 0.16968 0.21513 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36368 0.42323 0.44214 Eigenvalues --- 0.46640 0.467141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D30 D12 D9 1 0.26123 0.25089 0.24767 0.24238 0.22829 D15 D10 D25 D11 D26 1 0.22754 0.22557 0.22065 0.21758 0.21589 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03490 0.03490 -0.00127 0.01914 2 R2 -0.64764 -0.64764 0.00112 0.01008 3 R3 0.00170 0.00170 -0.01798 0.01026 4 R4 0.00142 0.00142 0.00997 0.01658 5 R5 -0.03817 -0.03817 -0.00883 0.01850 6 R6 0.00000 0.00000 0.00017 0.00481 7 R7 0.64878 0.64878 0.00285 0.02180 8 R8 -0.00171 -0.00171 0.00452 0.02214 9 R9 -0.00142 -0.00142 0.00315 0.02762 10 R10 -0.04145 -0.04145 -0.00191 0.02905 11 R11 -0.00142 -0.00142 0.00266 0.03158 12 R12 -0.00170 -0.00170 -0.00192 0.03328 13 R13 0.04205 0.04205 -0.00299 0.03541 14 R14 0.00000 0.00000 -0.00286 0.04190 15 R15 0.00142 0.00142 0.00901 0.06341 16 R16 0.00171 0.00171 -0.00971 0.06940 17 A1 0.08446 0.08446 -0.00265 0.09343 18 A2 0.00788 0.00788 -0.00220 0.10299 19 A3 -0.00425 -0.00425 -0.00348 0.10964 20 A4 -0.02780 -0.02780 -0.00380 0.11038 21 A5 -0.01060 -0.01060 0.00131 0.11708 22 A6 -0.01350 -0.01350 -0.00090 0.12167 23 A7 0.00282 0.00282 -0.01844 0.12977 24 A8 0.00191 0.00191 -0.00444 0.13570 25 A9 -0.00480 -0.00480 0.00071 0.15425 26 A10 -0.08483 -0.08483 -0.00042 0.15994 27 A11 -0.01064 -0.01064 -0.00475 0.16968 28 A12 0.00343 0.00343 0.03035 0.21513 29 A13 0.02854 0.02854 -0.00086 0.36028 30 A14 0.01088 0.01088 -0.00546 0.36028 31 A15 0.01245 0.01245 0.00031 0.36028 32 A16 -0.08307 -0.08307 -0.00584 0.36028 33 A17 -0.01218 -0.01218 0.00044 0.36057 34 A18 0.01360 0.01360 -0.00012 0.36058 35 A19 0.00853 0.00853 -0.00021 0.36058 36 A20 0.02494 0.02494 -0.00090 0.36058 37 A21 0.01028 0.01028 -0.00242 0.36368 38 A22 -0.00408 -0.00408 -0.00129 0.36368 39 A23 0.00673 0.00673 0.00028 0.42323 40 A24 -0.00267 -0.00267 0.00143 0.44214 41 A25 0.08496 0.08496 0.00875 0.46640 42 A26 0.00827 0.00827 -0.00805 0.46714 43 A27 -0.01627 -0.01627 0.000001000.00000 44 A28 -0.00668 -0.00668 0.000001000.00000 45 A29 -0.01220 -0.01220 0.000001000.00000 46 A30 -0.00954 -0.00954 0.000001000.00000 47 D1 0.07481 0.07481 0.000001000.00000 48 D2 0.07586 0.07586 0.000001000.00000 49 D3 0.05724 0.05724 0.000001000.00000 50 D4 0.05829 0.05829 0.000001000.00000 51 D5 -0.01690 -0.01690 0.000001000.00000 52 D6 -0.01585 -0.01585 0.000001000.00000 53 D7 -0.00748 -0.00748 0.000001000.00000 54 D8 0.03438 0.03438 0.000001000.00000 55 D9 0.08120 0.08120 0.000001000.00000 56 D10 -0.08561 -0.08561 0.000001000.00000 57 D11 -0.04375 -0.04375 0.000001000.00000 58 D12 0.00307 0.00307 0.000001000.00000 59 D13 -0.03944 -0.03944 0.000001000.00000 60 D14 0.00242 0.00242 0.000001000.00000 61 D15 0.04924 0.04924 0.000001000.00000 62 D16 0.07800 0.07800 0.000001000.00000 63 D17 0.05790 0.05790 0.000001000.00000 64 D18 -0.01681 -0.01681 0.000001000.00000 65 D19 0.07793 0.07793 0.000001000.00000 66 D20 0.05783 0.05783 0.000001000.00000 67 D21 -0.01688 -0.01688 0.000001000.00000 68 D22 -0.00309 -0.00309 0.000001000.00000 69 D23 0.03696 0.03696 0.000001000.00000 70 D24 0.08807 0.08807 0.000001000.00000 71 D25 -0.08421 -0.08421 0.000001000.00000 72 D26 -0.04417 -0.04417 0.000001000.00000 73 D27 0.00695 0.00695 0.000001000.00000 74 D28 -0.03923 -0.03923 0.000001000.00000 75 D29 0.00082 0.00082 0.000001000.00000 76 D30 0.05194 0.05194 0.000001000.00000 77 D31 -0.08154 -0.08154 0.000001000.00000 78 D32 -0.08076 -0.08076 0.000001000.00000 79 D33 0.00859 0.00859 0.000001000.00000 80 D34 0.00937 0.00937 0.000001000.00000 81 D35 -0.05592 -0.05592 0.000001000.00000 82 D36 -0.05514 -0.05514 0.000001000.00000 83 D37 -0.08324 -0.08324 0.000001000.00000 84 D38 0.01097 0.01097 0.000001000.00000 85 D39 -0.05255 -0.05255 0.000001000.00000 86 D40 -0.08390 -0.08390 0.000001000.00000 87 D41 0.01031 0.01031 0.000001000.00000 88 D42 -0.05321 -0.05321 0.000001000.00000 RFO step: Lambda0=1.922503392D-02 Lambda=-2.40954476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.04218910 RMS(Int)= 0.00154859 Iteration 2 RMS(Cart)= 0.00214109 RMS(Int)= 0.00013613 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63577 0.00687 0.00000 0.01121 0.01135 2.64712 R2 7.11838 -0.02616 0.00000 -0.21469 -0.21482 6.90357 R3 2.03992 -0.00072 0.00000 0.00052 0.00052 2.04044 R4 2.04037 -0.00900 0.00000 0.00021 0.00021 2.04058 R5 2.63258 -0.01424 0.00000 -0.01259 -0.01243 2.62014 R6 2.03510 -0.00484 0.00000 -0.00013 -0.00013 2.03497 R7 7.08761 -0.02734 0.00000 0.19946 0.19937 7.28697 R8 2.03990 -0.00085 0.00000 -0.00057 -0.00057 2.03933 R9 2.04037 -0.00813 0.00000 -0.00068 -0.00068 2.03970 R10 2.63435 0.01616 0.00000 -0.01298 -0.01283 2.62151 R11 2.04037 -0.00643 0.00000 -0.00063 -0.00063 2.03975 R12 2.03992 0.00038 0.00000 -0.00053 -0.00053 2.03938 R13 2.63092 -0.00789 0.00000 0.01317 0.01332 2.64425 R14 2.03510 -0.00257 0.00000 -0.00007 -0.00007 2.03503 R15 2.04037 -0.00840 0.00000 0.00022 0.00022 2.04059 R16 2.03990 -0.00170 0.00000 0.00050 0.00050 2.04040 A1 1.08460 -0.00928 0.00000 0.02635 0.02666 1.11125 A2 1.98865 0.01191 0.00000 0.00352 0.00359 1.99224 A3 2.35817 -0.01819 0.00000 -0.00303 -0.00325 2.35492 A4 2.21617 0.00563 0.00000 -0.00857 -0.00890 2.20728 A5 1.69426 -0.00502 0.00000 -0.00364 -0.00360 1.69066 A6 1.92329 0.00649 0.00000 -0.00369 -0.00376 1.91953 A7 2.11649 0.03186 0.00000 0.00193 0.00211 2.11859 A8 2.06837 -0.01598 0.00000 0.00006 -0.00002 2.06836 A9 2.06897 -0.01506 0.00000 -0.00203 -0.00211 2.06686 A10 1.01243 -0.01708 0.00000 -0.02840 -0.02804 0.98439 A11 2.02534 0.01242 0.00000 -0.00267 -0.00258 2.02276 A12 2.34271 -0.01850 0.00000 -0.00039 -0.00063 2.34209 A13 2.19934 0.00853 0.00000 0.00965 0.00928 2.20863 A14 1.71434 -0.00352 0.00000 0.00323 0.00322 1.71756 A15 1.91149 0.00658 0.00000 0.00476 0.00471 1.91619 A16 0.96778 -0.00471 0.00000 -0.02676 -0.02643 0.94136 A17 1.73406 -0.00262 0.00000 -0.00424 -0.00413 1.72993 A18 2.48479 -0.00030 0.00000 0.00401 0.00384 2.48863 A19 2.13446 -0.00725 0.00000 0.00231 0.00200 2.13646 A20 1.90385 0.01117 0.00000 0.00948 0.00940 1.91326 A21 2.02783 0.00090 0.00000 0.00335 0.00331 2.03113 A22 2.14136 0.03007 0.00000 -0.00003 0.00012 2.14148 A23 2.06891 -0.01474 0.00000 0.00153 0.00145 2.07036 A24 2.07266 -0.01537 0.00000 -0.00152 -0.00160 2.07106 A25 0.88883 -0.01316 0.00000 0.02628 0.02661 0.91544 A26 1.77246 -0.00207 0.00000 0.00221 0.00231 1.77478 A27 2.32828 0.00620 0.00000 -0.00510 -0.00537 2.32291 A28 2.15916 -0.00739 0.00000 -0.00244 -0.00273 2.15643 A29 1.91563 0.01817 0.00000 -0.00231 -0.00225 1.91337 A30 2.10546 -0.00565 0.00000 -0.00338 -0.00340 2.10206 D1 1.05689 -0.00302 0.00000 0.02326 0.02330 1.08019 D2 -1.82300 -0.00413 0.00000 0.02376 0.02372 -1.79928 D3 -3.12063 -0.00262 0.00000 0.01753 0.01770 -3.10293 D4 0.28266 -0.00372 0.00000 0.01803 0.01812 0.30078 D5 -0.17417 0.00040 0.00000 -0.00635 -0.00631 -0.18048 D6 -3.05406 -0.00071 0.00000 -0.00584 -0.00589 -3.05996 D7 -3.10398 0.00237 0.00000 -0.00201 -0.00199 -3.10597 D8 1.00956 0.00638 0.00000 0.01115 0.01101 1.02058 D9 -1.70251 0.01255 0.00000 0.02798 0.02794 -1.67456 D10 1.43088 -0.00481 0.00000 -0.02774 -0.02766 1.40322 D11 -0.73877 -0.00080 0.00000 -0.01458 -0.01465 -0.75342 D12 2.83235 0.00537 0.00000 0.00224 0.00228 2.83462 D13 -0.69724 -0.01248 0.00000 -0.01380 -0.01368 -0.71092 D14 -2.86688 -0.00847 0.00000 -0.00065 -0.00068 -2.86756 D15 0.70423 -0.00230 0.00000 0.01618 0.01625 0.72048 D16 -1.03425 0.00637 0.00000 0.02617 0.02610 -1.00816 D17 -3.09020 0.00551 0.00000 0.01972 0.01953 -3.07067 D18 0.15466 -0.00233 0.00000 -0.00466 -0.00464 0.15002 D19 1.84555 0.00734 0.00000 0.02597 0.02598 1.87154 D20 -0.21040 0.00649 0.00000 0.01953 0.01942 -0.19098 D21 3.03446 -0.00135 0.00000 -0.00486 -0.00475 3.02971 D22 3.08109 0.00230 0.00000 -0.00028 -0.00028 3.08082 D23 -1.05608 -0.00364 0.00000 0.01230 0.01245 -1.04362 D24 1.75575 -0.01254 0.00000 0.02591 0.02594 1.78169 D25 -1.44429 0.00398 0.00000 -0.02629 -0.02635 -1.47064 D26 0.70173 -0.00196 0.00000 -0.01372 -0.01362 0.68810 D27 -2.76963 -0.01086 0.00000 -0.00011 -0.00014 -2.76977 D28 0.67623 0.01501 0.00000 -0.01074 -0.01088 0.66534 D29 2.82224 0.00907 0.00000 0.00184 0.00185 2.82409 D30 -0.64912 0.00017 0.00000 0.01544 0.01533 -0.63379 D31 1.26525 -0.00154 0.00000 -0.02714 -0.02707 1.23818 D32 -1.85168 0.00038 0.00000 -0.02585 -0.02585 -1.87753 D33 -0.10238 -0.00008 0.00000 0.00199 0.00200 -0.10038 D34 3.06387 0.00183 0.00000 0.00327 0.00322 3.06709 D35 -2.55369 -0.00795 0.00000 -0.02031 -0.02018 -2.57387 D36 0.61257 -0.00603 0.00000 -0.01903 -0.01896 0.59360 D37 -1.22880 0.00686 0.00000 -0.02481 -0.02483 -1.25364 D38 0.10834 -0.00059 0.00000 0.00417 0.00416 0.11250 D39 2.77760 0.00967 0.00000 -0.01412 -0.01428 2.76332 D40 1.88808 0.00495 0.00000 -0.02606 -0.02601 1.86207 D41 -3.05797 -0.00250 0.00000 0.00292 0.00299 -3.05498 D42 -0.38871 0.00776 0.00000 -0.01536 -0.01545 -0.40416 Item Value Threshold Converged? Maximum Force 0.031857 0.000450 NO RMS Force 0.010245 0.000300 NO Maximum Displacement 0.104065 0.001800 NO RMS Displacement 0.043567 0.001200 NO Predicted change in Energy= 3.691910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585411 0.872459 0.199312 2 6 0 -0.853600 1.157184 -0.960696 3 6 0 -0.580086 0.175684 -1.901059 4 6 0 0.460963 -0.069358 1.803759 5 6 0 0.647199 -1.046466 0.836791 6 6 0 1.575414 -0.914744 -0.201975 7 1 0 -1.762186 1.729691 0.831590 8 1 0 -0.297010 2.078022 -1.004199 9 1 0 0.035897 -1.932254 0.874034 10 1 0 2.280112 -0.099628 -0.272908 11 1 0 1.826994 -1.890635 -0.589496 12 1 0 -2.166118 0.031225 0.547353 13 1 0 0.047307 0.475438 -2.726365 14 1 0 -0.905972 -0.843718 -2.041197 15 1 0 1.083717 0.810135 1.864963 16 1 0 0.192827 -0.533092 2.740624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400797 0.000000 3 C 2.430583 1.386519 0.000000 4 C 2.765668 3.297680 3.856100 0.000000 5 C 3.012176 3.215498 3.239708 1.387246 0.000000 6 C 3.653210 3.281563 2.953321 2.445332 1.399274 7 H 1.079755 2.089397 3.358522 3.020610 3.675896 8 H 2.135836 1.076860 2.122117 3.615299 3.747425 9 H 3.309125 3.701630 3.538923 2.124959 1.076892 10 H 4.013753 3.445689 3.302636 2.760935 2.189597 11 H 4.461100 4.075852 3.432769 3.303144 2.034411 12 H 1.079828 2.294493 2.920802 2.913799 3.026540 13 H 3.373867 2.096187 1.079168 4.581478 3.920732 14 H 2.902892 2.274606 1.079361 4.153533 3.276624 15 H 3.146828 3.443543 4.165777 1.079387 2.166715 16 H 3.405286 4.201406 4.758675 1.079195 2.023508 6 7 8 9 10 6 C 0.000000 7 H 4.381880 0.000000 8 H 3.620246 2.374488 0.000000 9 H 2.136173 4.079797 4.440821 0.000000 10 H 1.079835 4.572362 3.452318 3.116166 0.000000 11 H 1.079734 5.292301 4.520354 2.313369 1.874366 12 H 3.931337 1.768824 3.176516 2.968305 4.523152 13 H 3.261941 4.184072 2.377538 4.331279 3.366833 14 H 3.089508 3.950752 3.159551 3.251246 3.719092 15 H 2.736642 3.164271 3.427249 3.098477 2.613335 16 H 3.273545 3.547771 4.591465 2.338042 3.691344 11 12 13 14 15 11 H 0.000000 12 H 4.575031 0.000000 13 H 3.651273 3.976657 0.000000 14 H 3.266891 3.009001 1.765890 0.000000 15 H 3.724377 3.592245 4.718735 4.685316 0.000000 16 H 3.950078 3.270094 5.561140 4.916265 1.834319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193178 -1.298075 -0.262613 2 6 0 -1.631686 -0.142477 0.396580 3 6 0 -1.609120 1.096369 -0.225665 4 6 0 1.517753 -1.109233 0.251302 5 6 0 1.468454 0.103313 -0.420823 6 6 0 1.298559 1.326218 0.237667 7 1 0 -1.296981 -2.203343 0.316684 8 1 0 -1.757438 -0.176928 1.465517 9 1 0 1.540643 0.100866 -1.495290 10 1 0 1.294366 1.429801 1.312515 11 1 0 1.660844 2.128338 -0.387776 12 1 0 -0.923593 -1.539861 -1.279910 13 1 0 -1.902450 1.936119 0.385384 14 1 0 -1.415799 1.428260 -1.234374 15 1 0 1.518766 -1.173832 1.328754 16 1 0 2.176946 -1.786114 -0.270194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434295 2.5569896 1.8416083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6512594533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998743 -0.001187 0.000152 -0.050118 Ang= -5.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723473. 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) = -231.528377745 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019403047 0.031522768 0.035155415 2 6 -0.011647855 -0.064437971 0.006681924 3 6 0.036709300 0.018088623 -0.004377564 4 6 -0.013312720 -0.014824883 -0.005456076 5 6 0.037932161 0.031703588 -0.028195735 6 6 -0.033598801 -0.026474933 0.020846788 7 1 -0.000367354 -0.002721353 0.001836781 8 1 -0.010009150 0.000351449 -0.004059595 9 1 0.006997938 -0.001588757 0.003934085 10 1 -0.007179663 -0.004862282 0.000240089 11 1 0.004554341 0.011496972 -0.020633863 12 1 0.006867372 -0.002982838 -0.023895169 13 1 -0.000089268 -0.000366224 0.000592380 14 1 -0.013137147 0.010141155 0.017419831 15 1 -0.004060904 -0.004563179 -0.004715323 16 1 -0.019061298 0.019517865 0.004626031 ------------------------------------------------------------------- Cartesian Forces: Max 0.064437971 RMS 0.019062911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031330296 RMS 0.010095196 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 --- 0.00482 0.01005 0.01046 0.01601 0.01931 Eigenvalues --- 0.01998 0.02180 0.02213 0.02702 0.02968 Eigenvalues --- 0.03162 0.03319 0.03509 0.04224 0.06328 Eigenvalues --- 0.06958 0.09322 0.10352 0.10868 0.11102 Eigenvalues --- 0.11678 0.12173 0.13044 0.13551 0.15427 Eigenvalues --- 0.15993 0.16986 0.21491 0.36028 0.36028 Eigenvalues --- 0.36028 0.36028 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36368 0.42306 0.44221 Eigenvalues --- 0.46644 0.467181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D30 D12 D25 1 0.26818 0.25754 0.25428 0.23623 0.22527 D9 D15 D26 D10 D22 1 0.22218 0.22168 0.22022 0.21989 0.21463 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03450 -0.03450 0.00786 0.01998 2 R2 -0.64817 0.64817 -0.00207 0.01005 3 R3 0.00170 -0.00170 -0.01732 0.01046 4 R4 0.00142 -0.00142 0.01017 0.01601 5 R5 -0.03827 0.03827 0.00847 0.01931 6 R6 0.00000 0.00000 -0.00038 0.00482 7 R7 0.64780 -0.64780 0.00289 0.02180 8 R8 -0.00171 0.00171 0.00449 0.02213 9 R9 -0.00141 0.00141 0.00263 0.02702 10 R10 -0.04149 0.04149 -0.00241 0.02968 11 R11 -0.00141 0.00141 -0.00329 0.03162 12 R12 -0.00170 0.00170 0.00046 0.03319 13 R13 0.04182 -0.04182 -0.00365 0.03509 14 R14 0.00000 0.00000 -0.00128 0.04224 15 R15 0.00142 -0.00142 0.00818 0.06328 16 R16 0.00171 -0.00171 -0.01012 0.06958 17 A1 0.08578 -0.08578 -0.00214 0.09322 18 A2 0.00779 -0.00779 -0.00315 0.10352 19 A3 -0.00731 0.00731 -0.00500 0.10868 20 A4 -0.02775 0.02775 -0.00235 0.11102 21 A5 -0.00965 0.00965 0.00105 0.11678 22 A6 -0.01241 0.01241 -0.00056 0.12173 23 A7 0.00041 -0.00041 -0.01821 0.13044 24 A8 0.00349 -0.00349 -0.00429 0.13551 25 A9 -0.00309 0.00309 0.00019 0.15427 26 A10 -0.08226 0.08226 0.00051 0.15993 27 A11 -0.01081 0.01081 -0.00341 0.16986 28 A12 0.00060 -0.00060 0.02976 0.21491 29 A13 0.02897 -0.02897 -0.00039 0.36028 30 A14 0.01081 -0.01081 -0.00551 0.36028 31 A15 0.01386 -0.01386 -0.00027 0.36028 32 A16 -0.08068 0.08068 -0.00575 0.36028 33 A17 -0.01120 0.01120 -0.00058 0.36057 34 A18 0.01128 -0.01128 -0.00018 0.36058 35 A19 0.00814 -0.00814 -0.00035 0.36058 36 A20 0.02529 -0.02529 -0.00088 0.36058 37 A21 0.00984 -0.00984 -0.00045 0.36368 38 A22 -0.00725 0.00725 -0.00264 0.36368 39 A23 0.00832 -0.00832 -0.00007 0.42306 40 A24 -0.00106 0.00106 0.00619 0.44221 41 A25 0.08870 -0.08870 0.00747 0.46644 42 A26 0.00855 -0.00855 -0.00710 0.46718 43 A27 -0.01707 0.01707 0.000001000.00000 44 A28 -0.00755 0.00755 0.000001000.00000 45 A29 -0.01115 0.01115 0.000001000.00000 46 A30 -0.01131 0.01131 0.000001000.00000 47 D1 0.07873 -0.07873 0.000001000.00000 48 D2 0.07564 -0.07564 0.000001000.00000 49 D3 0.06441 -0.06441 0.000001000.00000 50 D4 0.06132 -0.06132 0.000001000.00000 51 D5 -0.01501 0.01501 0.000001000.00000 52 D6 -0.01810 0.01810 0.000001000.00000 53 D7 -0.00762 0.00762 0.000001000.00000 54 D8 0.03204 -0.03204 0.000001000.00000 55 D9 0.08292 -0.08292 0.000001000.00000 56 D10 -0.08348 0.08348 0.000001000.00000 57 D11 -0.04381 0.04381 0.000001000.00000 58 D12 0.00707 -0.00707 0.000001000.00000 59 D13 -0.04109 0.04109 0.000001000.00000 60 D14 -0.00142 0.00142 0.000001000.00000 61 D15 0.04946 -0.04946 0.000001000.00000 62 D16 0.07419 -0.07419 0.000001000.00000 63 D17 0.04965 -0.04965 0.000001000.00000 64 D18 -0.01818 0.01818 0.000001000.00000 65 D19 0.07824 -0.07824 0.000001000.00000 66 D20 0.05370 -0.05370 0.000001000.00000 67 D21 -0.01413 0.01413 0.000001000.00000 68 D22 -0.00246 0.00246 0.000001000.00000 69 D23 0.04010 -0.04010 0.000001000.00000 70 D24 0.08568 -0.08568 0.000001000.00000 71 D25 -0.08609 0.08609 0.000001000.00000 72 D26 -0.04353 0.04353 0.000001000.00000 73 D27 0.00205 -0.00205 0.000001000.00000 74 D28 -0.03746 0.03746 0.000001000.00000 75 D29 0.00509 -0.00509 0.000001000.00000 76 D30 0.05068 -0.05068 0.000001000.00000 77 D31 -0.08094 0.08094 0.000001000.00000 78 D32 -0.08097 0.08097 0.000001000.00000 79 D33 0.00955 -0.00955 0.000001000.00000 80 D34 0.00952 -0.00952 0.000001000.00000 81 D35 -0.05693 0.05693 0.000001000.00000 82 D36 -0.05696 0.05696 0.000001000.00000 83 D37 -0.08430 0.08430 0.000001000.00000 84 D38 0.00986 -0.00986 0.000001000.00000 85 D39 -0.05470 0.05470 0.000001000.00000 86 D40 -0.08414 0.08414 0.000001000.00000 87 D41 0.01002 -0.01002 0.000001000.00000 88 D42 -0.05454 0.05454 0.000001000.00000 RFO step: Lambda0=2.270203278D-02 Lambda=-2.33927373D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.108 Iteration 1 RMS(Cart)= 0.03953404 RMS(Int)= 0.00438214 Iteration 2 RMS(Cart)= 0.00653299 RMS(Int)= 0.00014311 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00014304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64712 0.00129 0.00000 0.01043 0.01051 2.65764 R2 6.90357 -0.02248 0.00000 -0.24261 -0.24275 6.66082 R3 2.04044 -0.00102 0.00000 0.00039 0.00039 2.04083 R4 2.04058 -0.00907 0.00000 -0.00083 -0.00083 2.03974 R5 2.62014 -0.00730 0.00000 -0.01317 -0.01302 2.60712 R6 2.03497 -0.00471 0.00000 -0.00066 -0.00066 2.03431 R7 7.28697 -0.02985 0.00000 0.16337 0.16333 7.45031 R8 2.03933 -0.00061 0.00000 -0.00062 -0.00062 2.03871 R9 2.03970 -0.00787 0.00000 -0.00155 -0.00155 2.03814 R10 2.62151 0.01912 0.00000 -0.01133 -0.01119 2.61033 R11 2.03975 -0.00633 0.00000 -0.00134 -0.00134 2.03841 R12 2.03938 0.00036 0.00000 -0.00049 -0.00049 2.03889 R13 2.64425 -0.01308 0.00000 0.01116 0.01126 2.65551 R14 2.03503 -0.00253 0.00000 -0.00035 -0.00035 2.03468 R15 2.04059 -0.00837 0.00000 -0.00073 -0.00073 2.03986 R16 2.04040 -0.00192 0.00000 0.00026 0.00026 2.04067 A1 1.11125 -0.01059 0.00000 0.02292 0.02312 1.13437 A2 1.99224 0.01204 0.00000 0.00754 0.00760 1.99984 A3 2.35492 -0.01808 0.00000 -0.01090 -0.01111 2.34381 A4 2.20728 0.00717 0.00000 -0.00666 -0.00697 2.20031 A5 1.69066 -0.00501 0.00000 -0.00417 -0.00392 1.68675 A6 1.91953 0.00637 0.00000 -0.00056 -0.00067 1.91887 A7 2.11859 0.03133 0.00000 0.00535 0.00555 2.12414 A8 2.06836 -0.01575 0.00000 -0.00178 -0.00187 2.06649 A9 2.06686 -0.01471 0.00000 -0.00336 -0.00344 2.06342 A10 0.98439 -0.01553 0.00000 -0.03181 -0.03140 0.95299 A11 2.02276 0.01216 0.00000 0.00039 0.00050 2.02326 A12 2.34209 -0.01839 0.00000 -0.00745 -0.00769 2.33439 A13 2.20863 0.00705 0.00000 0.01166 0.01129 2.21992 A14 1.71756 -0.00341 0.00000 0.00211 0.00192 1.71948 A15 1.91619 0.00655 0.00000 0.00828 0.00823 1.92442 A16 0.94136 -0.00560 0.00000 -0.02670 -0.02636 0.91500 A17 1.72993 -0.00183 0.00000 -0.00527 -0.00517 1.72476 A18 2.48863 -0.00079 0.00000 0.00178 0.00172 2.49035 A19 2.13646 -0.00717 0.00000 0.00063 0.00030 2.13676 A20 1.91326 0.01142 0.00000 0.01559 0.01537 1.92862 A21 2.03113 0.00069 0.00000 0.00347 0.00339 2.03452 A22 2.14148 0.02924 0.00000 0.00404 0.00414 2.14561 A23 2.07036 -0.01419 0.00000 -0.00044 -0.00049 2.06987 A24 2.07106 -0.01509 0.00000 -0.00372 -0.00377 2.06729 A25 0.91544 -0.01175 0.00000 0.02398 0.02420 0.93964 A26 1.77478 -0.00303 0.00000 0.00037 0.00045 1.77523 A27 2.32291 0.00651 0.00000 -0.00493 -0.00530 2.31761 A28 2.15643 -0.00716 0.00000 -0.00406 -0.00429 2.15214 A29 1.91337 0.01730 0.00000 0.00471 0.00489 1.91827 A30 2.10206 -0.00514 0.00000 -0.00524 -0.00530 2.09676 D1 1.08019 -0.00521 0.00000 0.02083 0.02082 1.10101 D2 -1.79928 -0.00659 0.00000 0.02044 0.02035 -1.77893 D3 -3.10293 -0.00322 0.00000 0.01617 0.01632 -3.08661 D4 0.30078 -0.00461 0.00000 0.01577 0.01586 0.31664 D5 -0.18048 0.00061 0.00000 -0.00910 -0.00897 -0.18946 D6 -3.05996 -0.00078 0.00000 -0.00949 -0.00943 -3.06939 D7 -3.10597 0.00196 0.00000 -0.00126 -0.00125 -3.10722 D8 1.02058 0.00572 0.00000 0.01054 0.01044 1.03102 D9 -1.67456 0.01210 0.00000 0.03620 0.03616 -1.63841 D10 1.40322 -0.00416 0.00000 -0.02831 -0.02824 1.37498 D11 -0.75342 -0.00039 0.00000 -0.01652 -0.01654 -0.76996 D12 2.83462 0.00598 0.00000 0.00915 0.00917 2.84379 D13 -0.71092 -0.01245 0.00000 -0.01972 -0.01968 -0.73060 D14 -2.86756 -0.00868 0.00000 -0.00793 -0.00798 -2.87554 D15 0.72048 -0.00231 0.00000 0.01774 0.01773 0.73821 D16 -1.00816 0.00361 0.00000 0.02876 0.02870 -0.97945 D17 -3.07067 0.00406 0.00000 0.02096 0.02078 -3.04989 D18 0.15002 -0.00240 0.00000 -0.00185 -0.00173 0.14828 D19 1.87154 0.00483 0.00000 0.02938 0.02939 1.90092 D20 -0.19098 0.00528 0.00000 0.02158 0.02147 -0.16951 D21 3.02971 -0.00117 0.00000 -0.00123 -0.00105 3.02866 D22 3.08082 0.00189 0.00000 0.00229 0.00235 3.08317 D23 -1.04362 -0.00418 0.00000 0.01496 0.01517 -1.02845 D24 1.78169 -0.01300 0.00000 0.01489 0.01497 1.79666 D25 -1.47064 0.00457 0.00000 -0.02408 -0.02414 -1.49478 D26 0.68810 -0.00150 0.00000 -0.01141 -0.01132 0.67678 D27 -2.76977 -0.01032 0.00000 -0.01148 -0.01152 -2.78129 D28 0.66534 0.01498 0.00000 -0.00290 -0.00310 0.66225 D29 2.82409 0.00891 0.00000 0.00977 0.00972 2.83381 D30 -0.63379 0.00009 0.00000 0.00970 0.00952 -0.62426 D31 1.23818 -0.00077 0.00000 -0.03138 -0.03127 1.20691 D32 -1.87753 0.00123 0.00000 -0.02595 -0.02589 -1.90343 D33 -0.10038 0.00012 0.00000 -0.00096 -0.00095 -0.10133 D34 3.06709 0.00212 0.00000 0.00447 0.00443 3.07152 D35 -2.57387 -0.00811 0.00000 -0.03117 -0.03107 -2.60494 D36 0.59360 -0.00610 0.00000 -0.02573 -0.02570 0.56791 D37 -1.25364 0.00781 0.00000 -0.01748 -0.01745 -1.27108 D38 0.11250 0.00000 0.00000 0.00689 0.00687 0.11936 D39 2.76332 0.00961 0.00000 -0.00364 -0.00380 2.75952 D40 1.86207 0.00582 0.00000 -0.02287 -0.02277 1.83930 D41 -3.05498 -0.00199 0.00000 0.00151 0.00154 -3.05344 D42 -0.40416 0.00762 0.00000 -0.00903 -0.00912 -0.41328 Item Value Threshold Converged? Maximum Force 0.031330 0.000450 NO RMS Force 0.010095 0.000300 NO Maximum Displacement 0.120032 0.001800 NO RMS Displacement 0.044372 0.001200 NO Predicted change in Energy=-1.505279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526987 0.837719 0.200148 2 6 0 -0.828028 1.136830 -0.983000 3 6 0 -0.584592 0.177020 -1.943668 4 6 0 0.461017 -0.071767 1.849532 5 6 0 0.624236 -1.028183 0.866329 6 6 0 1.524754 -0.879522 -0.202151 7 1 0 -1.699126 1.685390 0.846780 8 1 0 -0.271284 2.056992 -1.030102 9 1 0 0.014798 -1.915017 0.903836 10 1 0 2.227365 -0.063382 -0.276035 11 1 0 1.773372 -1.847623 -0.610927 12 1 0 -2.102599 -0.008981 0.541973 13 1 0 0.034338 0.485012 -2.771896 14 1 0 -0.918352 -0.838882 -2.084354 15 1 0 1.080990 0.808984 1.908335 16 1 0 0.190145 -0.534647 2.785734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406361 0.000000 3 C 2.433224 1.379630 0.000000 4 C 2.738574 3.338500 3.942532 0.000000 5 C 2.924577 3.196306 3.287836 1.381325 0.000000 6 C 3.524752 3.195463 2.932320 2.448143 1.405234 7 H 1.079959 2.099482 3.362137 2.959616 3.572377 8 H 2.139377 1.076513 2.113542 3.655157 3.730512 9 H 3.232619 3.685685 3.583876 2.119202 1.076706 10 H 3.890230 3.357936 3.278094 2.763710 2.192227 11 H 4.331428 3.976516 3.381623 3.306024 2.043105 12 H 1.079386 2.294114 2.918451 2.878503 2.929098 13 H 3.375675 2.090141 1.078840 4.674361 3.984272 14 H 2.898340 2.263753 1.078539 4.238700 3.334958 15 H 3.117735 3.480180 4.243993 1.078678 2.160922 16 H 3.393698 4.246631 4.844991 1.078937 2.028824 6 7 8 9 10 6 C 0.000000 7 H 4.251168 0.000000 8 H 3.540391 2.387364 0.000000 9 H 2.139024 3.987947 4.427055 0.000000 10 H 1.079447 4.442550 3.362715 3.117066 0.000000 11 H 1.079874 5.163849 4.427454 2.321989 1.871304 12 H 3.803847 1.768217 3.177008 2.871809 4.406891 13 H 3.269080 4.188153 2.366088 4.389935 3.367407 14 H 3.084332 3.946277 3.149005 3.310305 3.710385 15 H 2.739002 3.102262 3.467071 3.092889 2.616615 16 H 3.290528 3.501065 4.635744 2.340450 3.707666 11 12 13 14 15 11 H 0.000000 12 H 4.442177 0.000000 13 H 3.624254 3.973948 0.000000 14 H 3.230159 2.998128 1.770036 0.000000 15 H 3.726075 3.559670 4.806767 4.759664 0.000000 16 H 3.970871 3.250764 5.652542 5.003907 1.835423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009826 -1.362461 -0.261045 2 6 0 -1.603984 -0.268323 0.392933 3 6 0 -1.746095 0.956431 -0.226067 4 6 0 1.654076 -0.982125 0.247638 5 6 0 1.450383 0.211044 -0.417881 6 6 0 1.113704 1.405627 0.241133 7 1 0 -1.005536 -2.279002 0.310135 8 1 0 -1.728913 -0.316468 1.461088 9 1 0 1.525200 0.221326 -1.491935 10 1 0 1.094310 1.504570 1.315861 11 1 0 1.373750 2.252296 -0.376651 12 1 0 -0.715538 -1.562355 -1.280119 13 1 0 -2.133433 1.753646 0.389004 14 1 0 -1.592390 1.304332 -1.235317 15 1 0 1.656714 -1.050877 1.324120 16 1 0 2.376292 -1.588627 -0.276445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5139723 2.5694666 1.8587335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2903899678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998822 -0.001498 0.000507 -0.048498 Ang= -5.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723456. 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) = -231.529830067 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016762194 0.033476725 0.031138686 2 6 -0.014674011 -0.058496972 0.015249214 3 6 0.038601729 0.012958077 -0.003659029 4 6 -0.012379830 -0.011941299 -0.006566623 5 6 0.040608242 0.027270645 -0.034177079 6 6 -0.032753919 -0.027978670 0.022457327 7 1 -0.000296328 -0.002417800 0.000691228 8 1 -0.009919111 0.000891292 -0.003226053 9 1 0.006959071 -0.001895238 0.003671132 10 1 -0.006838238 -0.004474555 0.000405849 11 1 0.003693597 0.011468136 -0.019050927 12 1 0.006139176 -0.002562432 -0.023458492 13 1 -0.000668522 -0.000674520 -0.000093419 14 1 -0.012494680 0.009463775 0.016759125 15 1 -0.003864697 -0.004193736 -0.004276972 16 1 -0.018874672 0.019106573 0.004136033 ------------------------------------------------------------------- Cartesian Forces: Max 0.058496972 RMS 0.018730521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032027047 RMS 0.009815511 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 --- 0.00484 0.01004 0.01103 0.01559 0.02029 Eigenvalues --- 0.02068 0.02179 0.02213 0.02628 0.03019 Eigenvalues --- 0.03074 0.03395 0.03439 0.04270 0.06296 Eigenvalues --- 0.06980 0.09289 0.10366 0.10805 0.11181 Eigenvalues --- 0.11596 0.12188 0.13154 0.13572 0.15438 Eigenvalues --- 0.15991 0.17036 0.21438 0.36028 0.36028 Eigenvalues --- 0.36028 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36060 0.36368 0.36369 0.42199 0.44245 Eigenvalues --- 0.46656 0.467171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D30 D12 D25 1 0.27337 0.26266 0.25922 0.23108 0.22929 D26 D22 D9 D15 D28 1 0.22452 0.21859 0.21669 0.21668 0.21514 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03390 0.03390 -0.01483 0.02068 2 R2 -0.64728 -0.64728 -0.00112 0.01004 3 R3 0.00170 0.00170 -0.01604 0.01103 4 R4 0.00145 0.00145 0.01032 0.01559 5 R5 -0.03821 -0.03821 0.00846 0.02029 6 R6 0.00002 0.00002 -0.00059 0.00484 7 R7 0.64745 0.64745 0.00291 0.02179 8 R8 -0.00170 -0.00170 0.00453 0.02213 9 R9 -0.00138 -0.00138 0.00250 0.02628 10 R10 -0.04125 -0.04125 -0.00292 0.03019 11 R11 -0.00139 -0.00139 -0.00198 0.03074 12 R12 -0.00170 -0.00170 0.00130 0.03395 13 R13 0.04142 0.04142 -0.00388 0.03439 14 R14 0.00001 0.00001 0.00034 0.04270 15 R15 0.00145 0.00145 0.00699 0.06296 16 R16 0.00172 0.00172 -0.01003 0.06980 17 A1 0.08715 0.08715 -0.00124 0.09289 18 A2 0.00733 0.00733 -0.00435 0.10366 19 A3 -0.01011 -0.01011 -0.00503 0.10805 20 A4 -0.02805 -0.02805 -0.00167 0.11181 21 A5 -0.00771 -0.00771 -0.00049 0.11596 22 A6 -0.01152 -0.01152 -0.00165 0.12188 23 A7 -0.00190 -0.00190 -0.01744 0.13154 24 A8 0.00487 0.00487 -0.00370 0.13572 25 A9 -0.00129 -0.00129 -0.00028 0.15438 26 A10 -0.07946 -0.07946 0.00056 0.15991 27 A11 -0.01078 -0.01078 -0.00227 0.17036 28 A12 -0.00199 -0.00199 0.02803 0.21438 29 A13 0.02952 0.02952 0.00018 0.36028 30 A14 0.00996 0.00996 -0.00201 0.36028 31 A15 0.01514 0.01514 -0.00089 0.36028 32 A16 -0.07806 -0.07806 -0.00721 0.36030 33 A17 -0.01032 -0.01032 -0.00073 0.36057 34 A18 0.00967 0.00967 0.00042 0.36058 35 A19 0.00773 0.00773 -0.00045 0.36058 36 A20 0.02472 0.02472 -0.00051 0.36060 37 A21 0.00943 0.00943 0.00039 0.36368 38 A22 -0.01050 -0.01050 -0.00242 0.36369 39 A23 0.00983 0.00983 -0.00083 0.42199 40 A24 0.00070 0.00070 0.01061 0.44245 41 A25 0.09234 0.09234 -0.00673 0.46656 42 A26 0.00895 0.00895 -0.00548 0.46717 43 A27 -0.01847 -0.01847 0.000001000.00000 44 A28 -0.00819 -0.00819 0.000001000.00000 45 A29 -0.00995 -0.00995 0.000001000.00000 46 A30 -0.01303 -0.01303 0.000001000.00000 47 D1 0.08291 0.08291 0.000001000.00000 48 D2 0.07571 0.07571 0.000001000.00000 49 D3 0.07164 0.07164 0.000001000.00000 50 D4 0.06445 0.06445 0.000001000.00000 51 D5 -0.01272 -0.01272 0.000001000.00000 52 D6 -0.01992 -0.01992 0.000001000.00000 53 D7 -0.00780 -0.00780 0.000001000.00000 54 D8 0.02995 0.02995 0.000001000.00000 55 D9 0.08448 0.08448 0.000001000.00000 56 D10 -0.08147 -0.08147 0.000001000.00000 57 D11 -0.04372 -0.04372 0.000001000.00000 58 D12 0.01081 0.01081 0.000001000.00000 59 D13 -0.04283 -0.04283 0.000001000.00000 60 D14 -0.00508 -0.00508 0.000001000.00000 61 D15 0.04944 0.04944 0.000001000.00000 62 D16 0.07069 0.07069 0.000001000.00000 63 D17 0.04147 0.04147 0.000001000.00000 64 D18 -0.01931 -0.01931 0.000001000.00000 65 D19 0.07877 0.07877 0.000001000.00000 66 D20 0.04954 0.04954 0.000001000.00000 67 D21 -0.01124 -0.01124 0.000001000.00000 68 D22 -0.00165 -0.00165 0.000001000.00000 69 D23 0.04345 0.04345 0.000001000.00000 70 D24 0.08386 0.08386 0.000001000.00000 71 D25 -0.08806 -0.08806 0.000001000.00000 72 D26 -0.04296 -0.04296 0.000001000.00000 73 D27 -0.00256 -0.00256 0.000001000.00000 74 D28 -0.03617 -0.03617 0.000001000.00000 75 D29 0.00893 0.00893 0.000001000.00000 76 D30 0.04933 0.04933 0.000001000.00000 77 D31 -0.08023 -0.08023 0.000001000.00000 78 D32 -0.08122 -0.08122 0.000001000.00000 79 D33 0.01053 0.01053 0.000001000.00000 80 D34 0.00953 0.00953 0.000001000.00000 81 D35 -0.05769 -0.05769 0.000001000.00000 82 D36 -0.05868 -0.05868 0.000001000.00000 83 D37 -0.08567 -0.08567 0.000001000.00000 84 D38 0.00857 0.00857 0.000001000.00000 85 D39 -0.05741 -0.05741 0.000001000.00000 86 D40 -0.08452 -0.08452 0.000001000.00000 87 D41 0.00972 0.00972 0.000001000.00000 88 D42 -0.05626 -0.05626 0.000001000.00000 RFO step: Lambda0=2.842223024D-02 Lambda=-2.18257800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.160 Iteration 1 RMS(Cart)= 0.03814413 RMS(Int)= 0.00566274 Iteration 2 RMS(Cart)= 0.00852576 RMS(Int)= 0.00015186 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00015166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65764 -0.00373 0.00000 0.00903 0.00906 2.66670 R2 6.66082 -0.01776 0.00000 -0.25519 -0.25530 6.40552 R3 2.04083 -0.00144 0.00000 0.00019 0.00019 2.04102 R4 2.03974 -0.00869 0.00000 -0.00135 -0.00135 2.03839 R5 2.60712 -0.00046 0.00000 -0.01235 -0.01221 2.59491 R6 2.03431 -0.00423 0.00000 -0.00083 -0.00083 2.03348 R7 7.45031 -0.03203 0.00000 0.14203 0.14200 7.59231 R8 2.03871 -0.00050 0.00000 -0.00066 -0.00066 2.03805 R9 2.03814 -0.00723 0.00000 -0.00192 -0.00192 2.03622 R10 2.61033 0.02148 0.00000 -0.00972 -0.00959 2.60074 R11 2.03841 -0.00588 0.00000 -0.00164 -0.00164 2.03677 R12 2.03889 0.00013 0.00000 -0.00055 -0.00055 2.03835 R13 2.65551 -0.01836 0.00000 0.00880 0.00884 2.66435 R14 2.03468 -0.00225 0.00000 -0.00043 -0.00043 2.03425 R15 2.03986 -0.00786 0.00000 -0.00116 -0.00116 2.03870 R16 2.04067 -0.00222 0.00000 0.00003 0.00003 2.04070 A1 1.13437 -0.01134 0.00000 0.02036 0.02049 1.15486 A2 1.99984 0.01164 0.00000 0.00938 0.00941 2.00925 A3 2.34381 -0.01738 0.00000 -0.01569 -0.01590 2.32791 A4 2.20031 0.00863 0.00000 -0.00456 -0.00486 2.19545 A5 1.68675 -0.00495 0.00000 -0.00367 -0.00329 1.68345 A6 1.91887 0.00612 0.00000 0.00150 0.00137 1.92024 A7 2.12414 0.02931 0.00000 0.00653 0.00672 2.13086 A8 2.06649 -0.01478 0.00000 -0.00253 -0.00264 2.06385 A9 2.06342 -0.01362 0.00000 -0.00343 -0.00349 2.05992 A10 0.95299 -0.01366 0.00000 -0.03255 -0.03215 0.92083 A11 2.02326 0.01158 0.00000 0.00208 0.00224 2.02550 A12 2.33439 -0.01772 0.00000 -0.01166 -0.01189 2.32250 A13 2.21992 0.00566 0.00000 0.01296 0.01262 2.23254 A14 1.71948 -0.00332 0.00000 0.00120 0.00090 1.72038 A15 1.92442 0.00632 0.00000 0.01032 0.01026 1.93468 A16 0.91500 -0.00597 0.00000 -0.02594 -0.02561 0.88939 A17 1.72476 -0.00108 0.00000 -0.00570 -0.00562 1.71914 A18 2.49035 -0.00141 0.00000 0.00014 0.00015 2.49050 A19 2.13676 -0.00680 0.00000 -0.00002 -0.00037 2.13639 A20 1.92862 0.01099 0.00000 0.01815 0.01787 1.94649 A21 2.03452 0.00060 0.00000 0.00359 0.00344 2.03797 A22 2.14561 0.02702 0.00000 0.00517 0.00523 2.15085 A23 2.06987 -0.01305 0.00000 -0.00103 -0.00108 2.06879 A24 2.06729 -0.01402 0.00000 -0.00434 -0.00438 2.06291 A25 0.93964 -0.01024 0.00000 0.02354 0.02369 0.96333 A26 1.77523 -0.00395 0.00000 -0.00093 -0.00085 1.77437 A27 2.31761 0.00674 0.00000 -0.00499 -0.00544 2.31217 A28 2.15214 -0.00673 0.00000 -0.00497 -0.00519 2.14695 A29 1.91827 0.01592 0.00000 0.00872 0.00896 1.92723 A30 2.09676 -0.00450 0.00000 -0.00651 -0.00660 2.09016 D1 1.10101 -0.00696 0.00000 0.01951 0.01950 1.12051 D2 -1.77893 -0.00869 0.00000 0.01752 0.01745 -1.76147 D3 -3.08661 -0.00330 0.00000 0.01703 0.01717 -3.06943 D4 0.31664 -0.00503 0.00000 0.01504 0.01513 0.33177 D5 -0.18946 0.00066 0.00000 -0.01007 -0.00989 -0.19935 D6 -3.06939 -0.00108 0.00000 -0.01206 -0.01194 -3.08133 D7 -3.10722 0.00167 0.00000 -0.00155 -0.00155 -3.10877 D8 1.03102 0.00492 0.00000 0.00934 0.00929 1.04031 D9 -1.63841 0.01118 0.00000 0.04015 0.04010 -1.59831 D10 1.37498 -0.00326 0.00000 -0.02793 -0.02786 1.34712 D11 -0.76996 -0.00001 0.00000 -0.01703 -0.01703 -0.78699 D12 2.84379 0.00625 0.00000 0.01378 0.01378 2.85758 D13 -0.73060 -0.01194 0.00000 -0.02401 -0.02401 -0.75461 D14 -2.87554 -0.00869 0.00000 -0.01312 -0.01318 -2.88872 D15 0.73821 -0.00244 0.00000 0.01769 0.01764 0.75585 D16 -0.97945 0.00085 0.00000 0.02863 0.02862 -0.95083 D17 -3.04989 0.00242 0.00000 0.01911 0.01897 -3.03092 D18 0.14828 -0.00240 0.00000 -0.00013 0.00006 0.14834 D19 1.90092 0.00240 0.00000 0.03075 0.03078 1.93171 D20 -0.16951 0.00396 0.00000 0.02123 0.02113 -0.14838 D21 3.02866 -0.00085 0.00000 0.00198 0.00222 3.03088 D22 3.08317 0.00140 0.00000 0.00345 0.00354 3.08671 D23 -1.02845 -0.00458 0.00000 0.01693 0.01718 -1.01127 D24 1.79666 -0.01309 0.00000 0.00803 0.00816 1.80482 D25 -1.49478 0.00495 0.00000 -0.02340 -0.02349 -1.51827 D26 0.67678 -0.00102 0.00000 -0.00992 -0.00985 0.66694 D27 -2.78129 -0.00953 0.00000 -0.01882 -0.01887 -2.80015 D28 0.66225 0.01451 0.00000 0.00143 0.00119 0.66344 D29 2.83381 0.00853 0.00000 0.01491 0.01483 2.84864 D30 -0.62426 0.00002 0.00000 0.00601 0.00581 -0.61845 D31 1.20691 -0.00009 0.00000 -0.03408 -0.03400 1.17292 D32 -1.90343 0.00206 0.00000 -0.02618 -0.02614 -1.92957 D33 -0.10133 0.00014 0.00000 -0.00296 -0.00295 -0.10427 D34 3.07152 0.00229 0.00000 0.00494 0.00491 3.07643 D35 -2.60494 -0.00817 0.00000 -0.03825 -0.03822 -2.64316 D36 0.56791 -0.00601 0.00000 -0.03036 -0.03036 0.53754 D37 -1.27108 0.00887 0.00000 -0.01295 -0.01290 -1.28398 D38 0.11936 0.00064 0.00000 0.00883 0.00878 0.12814 D39 2.75952 0.00948 0.00000 0.00188 0.00172 2.76124 D40 1.83930 0.00673 0.00000 -0.02079 -0.02068 1.81863 D41 -3.05344 -0.00150 0.00000 0.00100 0.00100 -3.05243 D42 -0.41328 0.00734 0.00000 -0.00595 -0.00606 -0.41934 Item Value Threshold Converged? Maximum Force 0.032027 0.000450 NO RMS Force 0.009816 0.000300 NO Maximum Displacement 0.124571 0.001800 NO RMS Displacement 0.044891 0.001200 NO Predicted change in Energy=-1.234928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464770 0.801549 0.203375 2 6 0 -0.798577 1.114013 -1.000750 3 6 0 -0.585011 0.176253 -1.980845 4 6 0 0.458721 -0.072395 1.890914 5 6 0 0.601067 -1.009211 0.892823 6 6 0 1.470867 -0.843307 -0.204343 7 1 0 -1.633206 1.638635 0.864770 8 1 0 -0.242359 2.033800 -1.051231 9 1 0 -0.005892 -1.897439 0.930942 10 1 0 2.170219 -0.025487 -0.281545 11 1 0 1.715944 -1.800962 -0.639086 12 1 0 -2.036683 -0.051205 0.533918 13 1 0 0.024906 0.491017 -2.812748 14 1 0 -0.930172 -0.835048 -2.119372 15 1 0 1.074792 0.810219 1.946819 16 1 0 0.180202 -0.530491 2.826892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411157 0.000000 3 C 2.436347 1.373168 0.000000 4 C 2.703958 3.368989 4.017676 0.000000 5 C 2.832291 3.170600 3.327172 1.376253 0.000000 6 C 3.389654 3.100927 2.902085 2.451295 1.409912 7 H 1.080059 2.109976 3.366719 2.890805 3.464657 8 H 2.141674 1.076074 2.105249 3.685619 3.708184 9 H 3.153128 3.664509 3.621337 2.113811 1.076476 10 H 3.759293 3.260287 3.243395 2.766045 2.192964 11 H 4.195205 3.866613 3.317241 3.312017 2.053428 12 H 1.078672 2.290381 2.912579 2.840586 2.829189 13 H 3.378248 2.085566 1.078489 4.757108 4.039048 14 H 2.891262 2.251105 1.077523 4.311967 3.383541 15 H 3.080430 3.505705 4.310847 1.077811 2.155376 16 H 3.370921 4.279398 4.919286 1.078647 2.036399 6 7 8 9 10 6 C 0.000000 7 H 4.115618 0.000000 8 H 3.453999 2.400349 0.000000 9 H 2.140299 3.893116 4.409032 0.000000 10 H 1.078834 4.306900 3.263987 3.116053 0.000000 11 H 1.079892 5.030827 4.325530 2.332169 1.867220 12 H 3.670880 1.768564 3.174830 2.773142 4.285284 13 H 3.267263 4.194103 2.356809 4.440821 3.357996 14 H 3.071221 3.939349 3.137563 3.359671 3.693971 15 H 2.741993 3.031560 3.495761 3.087279 2.619919 16 H 3.309389 3.441436 4.668403 2.344740 3.725262 11 12 13 14 15 11 H 0.000000 12 H 4.303463 0.000000 13 H 3.582958 3.967912 0.000000 14 H 3.182164 2.979719 1.775216 0.000000 15 H 3.730449 3.524148 4.884428 4.822935 0.000000 16 H 3.998200 3.225217 5.733510 5.078506 1.836388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832741 -1.396036 -0.259904 2 6 0 -1.564935 -0.378780 0.388513 3 6 0 -1.858382 0.813646 -0.225979 4 6 0 1.767542 -0.851799 0.243807 5 6 0 1.424701 0.307529 -0.413834 6 6 0 0.932964 1.453050 0.244822 7 1 0 -0.726185 -2.312901 0.300927 8 1 0 -1.688930 -0.441646 1.455569 9 1 0 1.501840 0.331832 -1.487267 10 1 0 0.898204 1.543744 1.319274 11 1 0 1.087578 2.332446 -0.362569 12 1 0 -0.524387 -1.550342 -1.281981 13 1 0 -2.329174 1.561713 0.391993 14 1 0 -1.742255 1.168752 -1.236656 15 1 0 1.770312 -0.926762 1.319004 16 1 0 2.538101 -1.392501 -0.282842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6354901 2.5792227 1.8824346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2144356362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998992 -0.001956 0.000606 -0.044841 Ang= -5.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723445. 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) = -231.530940070 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012897788 0.035356258 0.027176204 2 6 -0.016864197 -0.051762642 0.023319915 3 6 0.039685310 0.007913640 -0.002684462 4 6 -0.011434683 -0.009089578 -0.007766701 5 6 0.042331615 0.022380153 -0.039529597 6 6 -0.030307774 -0.029687140 0.023447877 7 1 -0.000524654 -0.002000776 -0.000583955 8 1 -0.009580695 0.001437479 -0.002437846 9 1 0.006794095 -0.002195181 0.003449770 10 1 -0.006351328 -0.003916049 0.000473750 11 1 0.002884065 0.011214590 -0.016928504 12 1 0.005267794 -0.002052361 -0.022605404 13 1 -0.001299375 -0.000933385 -0.000695472 14 1 -0.011661634 0.008660408 0.015765911 15 1 -0.003534805 -0.003733244 -0.003787723 16 1 -0.018301522 0.018407828 0.003386238 ------------------------------------------------------------------- Cartesian Forces: Max 0.051762642 RMS 0.018349379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033842898 RMS 0.009538068 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 --- 0.00486 0.01003 0.01277 0.01542 0.02132 Eigenvalues --- 0.02178 0.02193 0.02213 0.02551 0.02947 Eigenvalues --- 0.03072 0.03371 0.03477 0.04321 0.06269 Eigenvalues --- 0.07006 0.09248 0.10350 0.10788 0.11256 Eigenvalues --- 0.11487 0.12189 0.13293 0.13627 0.15457 Eigenvalues --- 0.15987 0.17100 0.21372 0.36028 0.36028 Eigenvalues --- 0.36028 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36061 0.36368 0.36370 0.42031 0.44290 Eigenvalues --- 0.46661 0.467161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D30 D25 D26 1 0.27856 0.26767 0.26411 0.23318 0.22880 D12 D22 D28 D23 D29 1 0.22563 0.22228 0.21872 0.21790 0.21435 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03320 0.03320 -0.02241 0.02193 2 R2 -0.64413 -0.64413 -0.00132 0.01003 3 R3 0.00172 0.00172 -0.01201 0.01277 4 R4 0.00154 0.00154 0.01219 0.01542 5 R5 -0.03798 -0.03798 0.00845 0.02132 6 R6 0.00006 0.00006 0.00257 0.02178 7 R7 0.64823 0.64823 -0.00078 0.00486 8 R8 -0.00169 -0.00169 0.00500 0.02213 9 R9 -0.00130 -0.00130 0.00229 0.02551 10 R10 -0.04085 -0.04085 -0.00283 0.02947 11 R11 -0.00132 -0.00132 -0.00016 0.03072 12 R12 -0.00170 -0.00170 -0.00353 0.03371 13 R13 0.04086 0.04086 0.00228 0.03477 14 R14 0.00003 0.00003 0.00174 0.04321 15 R15 0.00153 0.00153 0.00558 0.06269 16 R16 0.00174 0.00174 -0.00963 0.07006 17 A1 0.08882 0.08882 -0.00012 0.09248 18 A2 0.00635 0.00635 0.00542 0.10350 19 A3 -0.01252 -0.01252 -0.00442 0.10788 20 A4 -0.02878 -0.02878 0.00120 0.11256 21 A5 -0.00507 -0.00507 0.00013 0.11487 22 A6 -0.01085 -0.01085 -0.00234 0.12189 23 A7 -0.00417 -0.00417 -0.01648 0.13293 24 A8 0.00604 0.00604 -0.00279 0.13627 25 A9 0.00061 0.00061 0.00062 0.15457 26 A10 -0.07649 -0.07649 0.00054 0.15987 27 A11 -0.01058 -0.01058 -0.00111 0.17100 28 A12 -0.00414 -0.00414 0.02574 0.21372 29 A13 0.03021 0.03021 0.00038 0.36028 30 A14 0.00864 0.00864 -0.00193 0.36028 31 A15 0.01614 0.01614 -0.00075 0.36028 32 A16 -0.07528 -0.07528 -0.00658 0.36031 33 A17 -0.00957 -0.00957 -0.00083 0.36057 34 A18 0.00866 0.00866 0.00032 0.36058 35 A19 0.00737 0.00737 -0.00065 0.36058 36 A20 0.02342 0.02342 -0.00039 0.36061 37 A21 0.00896 0.00896 0.00026 0.36368 38 A22 -0.01368 -0.01368 -0.00211 0.36370 39 A23 0.01125 0.01125 -0.00183 0.42031 40 A24 0.00250 0.00250 0.01453 0.44290 41 A25 0.09610 0.09610 -0.00607 0.46661 42 A26 0.00957 0.00957 -0.00391 0.46716 43 A27 -0.02048 -0.02048 0.000001000.00000 44 A28 -0.00865 -0.00865 0.000001000.00000 45 A29 -0.00897 -0.00897 0.000001000.00000 46 A30 -0.01467 -0.01467 0.000001000.00000 47 D1 0.08754 0.08754 0.000001000.00000 48 D2 0.07632 0.07632 0.000001000.00000 49 D3 0.07896 0.07896 0.000001000.00000 50 D4 0.06774 0.06774 0.000001000.00000 51 D5 -0.01008 -0.01008 0.000001000.00000 52 D6 -0.02129 -0.02129 0.000001000.00000 53 D7 -0.00793 -0.00793 0.000001000.00000 54 D8 0.02809 0.02809 0.000001000.00000 55 D9 0.08574 0.08574 0.000001000.00000 56 D10 -0.07956 -0.07956 0.000001000.00000 57 D11 -0.04354 -0.04354 0.000001000.00000 58 D12 0.01411 0.01411 0.000001000.00000 59 D13 -0.04436 -0.04436 0.000001000.00000 60 D14 -0.00833 -0.00833 0.000001000.00000 61 D15 0.04931 0.04931 0.000001000.00000 62 D16 0.06756 0.06756 0.000001000.00000 63 D17 0.03343 0.03343 0.000001000.00000 64 D18 -0.02036 -0.02036 0.000001000.00000 65 D19 0.07952 0.07952 0.000001000.00000 66 D20 0.04539 0.04539 0.000001000.00000 67 D21 -0.00840 -0.00840 0.000001000.00000 68 D22 -0.00083 -0.00083 0.000001000.00000 69 D23 0.04688 0.04688 0.000001000.00000 70 D24 0.08280 0.08280 0.000001000.00000 71 D25 -0.09026 -0.09026 0.000001000.00000 72 D26 -0.04256 -0.04256 0.000001000.00000 73 D27 -0.00663 -0.00663 0.000001000.00000 74 D28 -0.03550 -0.03550 0.000001000.00000 75 D29 0.01221 0.01221 0.000001000.00000 76 D30 0.04813 0.04813 0.000001000.00000 77 D31 -0.07949 -0.07949 0.000001000.00000 78 D32 -0.08170 -0.08170 0.000001000.00000 79 D33 0.01163 0.01163 0.000001000.00000 80 D34 0.00942 0.00942 0.000001000.00000 81 D35 -0.05791 -0.05791 0.000001000.00000 82 D36 -0.06013 -0.06013 0.000001000.00000 83 D37 -0.08766 -0.08766 0.000001000.00000 84 D38 0.00704 0.00704 0.000001000.00000 85 D39 -0.06091 -0.06091 0.000001000.00000 86 D40 -0.08526 -0.08526 0.000001000.00000 87 D41 0.00943 0.00943 0.000001000.00000 88 D42 -0.05852 -0.05852 0.000001000.00000 RFO step: Lambda0=3.592126690D-02 Lambda=-1.93042044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.189 Iteration 1 RMS(Cart)= 0.03751641 RMS(Int)= 0.00591568 Iteration 2 RMS(Cart)= 0.00891229 RMS(Int)= 0.00016467 Iteration 3 RMS(Cart)= 0.00001231 RMS(Int)= 0.00016444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66670 -0.00844 0.00000 0.00752 0.00752 2.67422 R2 6.40552 -0.01158 0.00000 -0.25777 -0.25781 6.14771 R3 2.04102 -0.00183 0.00000 0.00001 0.00001 2.04103 R4 2.03839 -0.00810 0.00000 -0.00151 -0.00151 2.03688 R5 2.59491 0.00599 0.00000 -0.01103 -0.01088 2.58403 R6 2.03348 -0.00361 0.00000 -0.00080 -0.00080 2.03268 R7 7.59231 -0.03384 0.00000 0.13688 0.13680 7.72911 R8 2.03805 -0.00047 0.00000 -0.00071 -0.00071 2.03734 R9 2.03622 -0.00642 0.00000 -0.00197 -0.00197 2.03425 R10 2.60074 0.02329 0.00000 -0.00852 -0.00837 2.59238 R11 2.03677 -0.00527 0.00000 -0.00169 -0.00169 2.03508 R12 2.03835 -0.00015 0.00000 -0.00065 -0.00065 2.03770 R13 2.66435 -0.02322 0.00000 0.00671 0.00672 2.67107 R14 2.03425 -0.00190 0.00000 -0.00041 -0.00041 2.03384 R15 2.03870 -0.00712 0.00000 -0.00123 -0.00123 2.03747 R16 2.04070 -0.00248 0.00000 -0.00014 -0.00014 2.04056 A1 1.15486 -0.01187 0.00000 0.01901 0.01915 1.17401 A2 2.00925 0.01099 0.00000 0.00982 0.00978 2.01903 A3 2.32791 -0.01636 0.00000 -0.01858 -0.01879 2.30912 A4 2.19545 0.01009 0.00000 -0.00234 -0.00266 2.19278 A5 1.68345 -0.00490 0.00000 -0.00254 -0.00209 1.68136 A6 1.92024 0.00574 0.00000 0.00267 0.00253 1.92277 A7 2.13086 0.02649 0.00000 0.00625 0.00645 2.13731 A8 2.06385 -0.01338 0.00000 -0.00243 -0.00256 2.06129 A9 2.05992 -0.01218 0.00000 -0.00274 -0.00280 2.05713 A10 0.92083 -0.01140 0.00000 -0.03165 -0.03128 0.88955 A11 2.02550 0.01069 0.00000 0.00276 0.00296 2.02846 A12 2.32250 -0.01663 0.00000 -0.01392 -0.01412 2.30839 A13 2.23254 0.00430 0.00000 0.01390 0.01360 2.24614 A14 1.72038 -0.00327 0.00000 0.00044 0.00009 1.72046 A15 1.93468 0.00602 0.00000 0.01154 0.01146 1.94614 A16 0.88939 -0.00607 0.00000 -0.02504 -0.02473 0.86466 A17 1.71914 -0.00045 0.00000 -0.00597 -0.00592 1.71322 A18 2.49050 -0.00198 0.00000 -0.00111 -0.00105 2.48945 A19 2.13639 -0.00633 0.00000 0.00006 -0.00032 2.13607 A20 1.94649 0.01026 0.00000 0.01871 0.01840 1.96489 A21 2.03797 0.00055 0.00000 0.00370 0.00349 2.04146 A22 2.15085 0.02417 0.00000 0.00447 0.00457 2.15542 A23 2.06879 -0.01170 0.00000 -0.00083 -0.00090 2.06790 A24 2.06291 -0.01254 0.00000 -0.00393 -0.00400 2.05891 A25 0.96333 -0.00856 0.00000 0.02542 0.02558 0.98891 A26 1.77437 -0.00485 0.00000 -0.00192 -0.00184 1.77253 A27 2.31217 0.00695 0.00000 -0.00526 -0.00582 2.30635 A28 2.14695 -0.00619 0.00000 -0.00549 -0.00570 2.14125 A29 1.92723 0.01422 0.00000 0.01067 0.01094 1.93817 A30 2.09016 -0.00381 0.00000 -0.00766 -0.00778 2.08238 D1 1.12051 -0.00841 0.00000 0.01981 0.01984 1.14035 D2 -1.76147 -0.01054 0.00000 0.01542 0.01541 -1.74606 D3 -3.06943 -0.00304 0.00000 0.02026 0.02040 -3.04903 D4 0.33177 -0.00517 0.00000 0.01587 0.01597 0.34774 D5 -0.19935 0.00064 0.00000 -0.00994 -0.00974 -0.20909 D6 -3.08133 -0.00148 0.00000 -0.01433 -0.01417 -3.09550 D7 -3.10877 0.00144 0.00000 -0.00266 -0.00263 -3.11139 D8 1.04031 0.00404 0.00000 0.00773 0.00771 1.04802 D9 -1.59831 0.01004 0.00000 0.04222 0.04219 -1.55612 D10 1.34712 -0.00226 0.00000 -0.02764 -0.02759 1.31953 D11 -0.78699 0.00034 0.00000 -0.01725 -0.01726 -0.80425 D12 2.85758 0.00634 0.00000 0.01724 0.01722 2.87480 D13 -0.75461 -0.01119 0.00000 -0.02765 -0.02766 -0.78226 D14 -2.88872 -0.00859 0.00000 -0.01727 -0.01732 -2.90604 D15 0.75585 -0.00259 0.00000 0.01722 0.01716 0.77301 D16 -0.95083 -0.00186 0.00000 0.02678 0.02683 -0.92400 D17 -3.03092 0.00064 0.00000 0.01515 0.01505 -3.01587 D18 0.14834 -0.00237 0.00000 0.00064 0.00086 0.14920 D19 1.93171 0.00007 0.00000 0.03119 0.03128 1.96299 D20 -0.14838 0.00257 0.00000 0.01957 0.01950 -0.12888 D21 3.03088 -0.00044 0.00000 0.00506 0.00531 3.03619 D22 3.08671 0.00085 0.00000 0.00364 0.00372 3.09043 D23 -1.01127 -0.00491 0.00000 0.01875 0.01902 -0.99225 D24 1.80482 -0.01299 0.00000 0.00402 0.00418 1.80900 D25 -1.51827 0.00530 0.00000 -0.02406 -0.02419 -1.54245 D26 0.66694 -0.00046 0.00000 -0.00895 -0.00889 0.65805 D27 -2.80015 -0.00854 0.00000 -0.02368 -0.02373 -2.82388 D28 0.66344 0.01377 0.00000 0.00342 0.00315 0.66659 D29 2.84864 0.00802 0.00000 0.01853 0.01845 2.86709 D30 -0.61845 -0.00006 0.00000 0.00379 0.00361 -0.61484 D31 1.17292 0.00042 0.00000 -0.03630 -0.03628 1.13664 D32 -1.92957 0.00272 0.00000 -0.02728 -0.02728 -1.95685 D33 -0.10427 0.00006 0.00000 -0.00409 -0.00408 -0.10836 D34 3.07643 0.00237 0.00000 0.00493 0.00491 3.08133 D35 -2.64316 -0.00818 0.00000 -0.04327 -0.04328 -2.68644 D36 0.53754 -0.00587 0.00000 -0.03425 -0.03429 0.50325 D37 -1.28398 0.00984 0.00000 -0.01116 -0.01111 -1.29509 D38 0.12814 0.00126 0.00000 0.01006 0.01000 0.13814 D39 2.76124 0.00914 0.00000 0.00344 0.00324 2.76448 D40 1.81863 0.00755 0.00000 -0.02008 -0.01999 1.79863 D41 -3.05243 -0.00103 0.00000 0.00113 0.00112 -3.05132 D42 -0.41934 0.00686 0.00000 -0.00549 -0.00564 -0.42498 Item Value Threshold Converged? Maximum Force 0.033843 0.000450 NO RMS Force 0.009538 0.000300 NO Maximum Displacement 0.120426 0.001800 NO RMS Displacement 0.044575 0.001200 NO Predicted change in Energy= 8.172225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402514 0.765657 0.205132 2 6 0 -0.767638 1.091165 -1.016995 3 6 0 -0.584375 0.175136 -2.015552 4 6 0 0.458731 -0.073748 1.931429 5 6 0 0.579617 -0.991677 0.919154 6 6 0 1.415533 -0.807045 -0.205592 7 1 0 -1.569480 1.591861 0.880448 8 1 0 -0.212269 2.010811 -1.070263 9 1 0 -0.024449 -1.881563 0.958417 10 1 0 2.110892 0.013020 -0.285873 11 1 0 1.657034 -1.752173 -0.668647 12 1 0 -1.973038 -0.092883 0.520121 13 1 0 0.015142 0.495984 -2.852191 14 1 0 -0.943853 -0.830563 -2.150299 15 1 0 1.070469 0.810994 1.983945 16 1 0 0.170244 -0.525033 2.867300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415139 0.000000 3 C 2.439161 1.367410 0.000000 4 C 2.673750 3.399148 4.090069 0.000000 5 C 2.743519 3.146744 3.365832 1.371826 0.000000 6 C 3.253226 3.004632 2.870586 2.453580 1.413470 7 H 1.080066 2.119891 3.371106 2.827093 3.360771 8 H 2.143298 1.075650 2.098032 3.715613 3.687790 9 H 3.078031 3.645778 3.658964 2.109125 1.076260 10 H 3.626510 3.159568 3.206638 2.766513 2.192329 11 H 4.057561 3.752993 3.248474 3.318650 2.064048 12 H 1.077871 2.284225 2.903421 2.811699 2.735526 13 H 3.380784 2.082050 1.078114 4.837808 4.093264 14 H 2.882073 2.237961 1.076481 4.381839 3.430519 15 H 3.046617 3.530265 4.374791 1.076917 2.150426 16 H 3.350611 4.310391 4.990184 1.078303 2.044656 6 7 8 9 10 6 C 0.000000 7 H 3.980520 0.000000 8 H 3.367152 2.413051 0.000000 9 H 2.140807 3.802351 4.393335 0.000000 10 H 1.078182 4.171112 3.162833 3.114063 0.000000 11 H 1.079820 4.898230 4.220858 2.343388 1.862367 12 H 3.538234 1.769479 3.170987 2.681133 4.164051 13 H 3.265496 4.200544 2.349827 4.491662 3.348344 14 H 3.057636 3.930010 3.126516 3.407935 3.676844 15 H 2.744301 2.965937 3.523231 3.082274 2.621319 16 H 3.327603 3.384591 4.699066 2.349875 3.741406 11 12 13 14 15 11 H 0.000000 12 H 4.164593 0.000000 13 H 3.538062 3.958802 0.000000 14 H 3.131975 2.955425 1.781025 0.000000 15 H 3.734987 3.496098 4.959955 4.883049 0.000000 16 H 4.027325 3.207750 5.811980 5.148870 1.837305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678293 -1.399834 -0.259660 2 6 0 -1.524116 -0.465800 0.384375 3 6 0 -1.948310 0.682323 -0.225283 4 6 0 1.861633 -0.730600 0.240177 5 6 0 1.399346 0.385611 -0.409646 6 6 0 0.771796 1.467635 0.248611 7 1 0 -0.482779 -2.309798 0.288320 8 1 0 -1.646465 -0.543814 1.450193 9 1 0 1.478280 0.424617 -1.482298 10 1 0 0.723535 1.546732 1.322804 11 1 0 0.826273 2.367480 -0.345797 12 1 0 -0.367571 -1.509996 -1.285878 13 1 0 -2.489229 1.379026 0.394670 14 1 0 -1.865199 1.037428 -1.238103 15 1 0 1.863778 -0.813581 1.313890 16 1 0 2.667035 -1.214104 -0.289248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8095029 2.5731089 1.9054394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2170667072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999255 -0.002432 0.000511 -0.038503 Ang= -4.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723546. 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) = -231.529954081 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007305525 0.037947201 0.023026947 2 6 -0.018565726 -0.044842734 0.031157583 3 6 0.040167395 0.003137548 -0.001738514 4 6 -0.010417783 -0.006598367 -0.008670062 5 6 0.043040716 0.017703200 -0.044282545 6 6 -0.025890349 -0.032126380 0.023560121 7 1 -0.000930404 -0.001511782 -0.001800260 8 1 -0.009085959 0.001885633 -0.001731331 9 1 0.006591000 -0.002428723 0.003253742 10 1 -0.005871110 -0.003269601 0.000463270 11 1 0.002296511 0.010721041 -0.014516248 12 1 0.004530023 -0.001552080 -0.021428056 13 1 -0.001862365 -0.001201918 -0.001214530 14 1 -0.010688934 0.007821542 0.014615888 15 1 -0.003186651 -0.003245146 -0.003328487 16 1 -0.017431887 0.017560565 0.002632482 ------------------------------------------------------------------- Cartesian Forces: Max 0.044842734 RMS 0.018055488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035189450 RMS 0.009365717 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 --- 0.00443 0.00778 0.01005 0.01457 0.02172 Eigenvalues --- 0.02208 0.02244 0.02418 0.02526 0.02857 Eigenvalues --- 0.03043 0.03363 0.03620 0.04540 0.06321 Eigenvalues --- 0.07047 0.09258 0.10328 0.10805 0.11314 Eigenvalues --- 0.11392 0.12163 0.13443 0.13713 0.15487 Eigenvalues --- 0.15982 0.17221 0.21287 0.36028 0.36028 Eigenvalues --- 0.36028 0.36031 0.36057 0.36058 0.36059 Eigenvalues --- 0.36062 0.36368 0.36370 0.41837 0.44617 Eigenvalues --- 0.46676 0.467371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D25 D24 D22 1 0.30678 -0.24903 -0.24326 -0.22993 -0.22416 D10 D26 D30 D28 D13 1 -0.22180 -0.21902 -0.21869 -0.21292 -0.21135 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03252 0.00068 -0.01066 0.00443 2 R2 -0.63852 -0.02948 -0.03382 0.00778 3 R3 0.00174 -0.00059 -0.00077 0.01005 4 R4 0.00168 0.00020 0.01404 0.01457 5 R5 -0.03762 0.00360 -0.00769 0.02172 6 R6 0.00013 0.00058 0.00586 0.02208 7 R7 0.65003 0.30678 0.01725 0.02244 8 R8 -0.00168 -0.00039 -0.00813 0.02418 9 R9 -0.00118 0.00019 -0.00038 0.02526 10 R10 -0.04036 -0.00250 -0.00453 0.02857 11 R11 -0.00122 -0.00007 0.00165 0.03043 12 R12 -0.00169 -0.00098 -0.00684 0.03363 13 R13 0.04019 0.00119 0.00650 0.03620 14 R14 0.00007 0.00032 0.01164 0.04540 15 R15 0.00165 0.00065 0.00459 0.06321 16 R16 0.00178 -0.00041 -0.01731 0.07047 17 A1 0.09103 0.03164 0.00396 0.09258 18 A2 0.00477 0.00617 -0.01297 0.10328 19 A3 -0.01459 -0.01134 -0.00826 0.10805 20 A4 -0.03007 0.01287 0.00050 0.11314 21 A5 -0.00191 -0.01316 0.00235 0.11392 22 A6 -0.01038 -0.00425 -0.00535 0.12163 23 A7 -0.00642 0.00145 -0.03135 0.13443 24 A8 0.00701 0.00460 -0.00394 0.13713 25 A9 0.00262 0.00074 -0.00221 0.15487 26 A10 -0.07345 -0.02036 0.00083 0.15982 27 A11 -0.01022 -0.00390 0.00202 0.17221 28 A12 -0.00581 -0.00485 0.04610 0.21287 29 A13 0.03106 -0.00230 0.00023 0.36028 30 A14 0.00704 0.01733 -0.00408 0.36028 31 A15 0.01682 0.00861 0.00029 0.36028 32 A16 -0.07244 -0.00556 -0.01171 0.36031 33 A17 -0.00890 -0.01523 0.00146 0.36057 34 A18 0.00812 0.00568 -0.00074 0.36058 35 A19 0.00706 0.00525 0.00149 0.36059 36 A20 0.02161 0.01057 -0.00152 0.36062 37 A21 0.00838 0.00281 0.00035 0.36368 38 A22 -0.01664 -0.00093 -0.00348 0.36370 39 A23 0.01255 0.00271 -0.00573 0.41837 40 A24 0.00423 -0.00099 0.03863 0.44617 41 A25 0.10019 0.03628 -0.01055 0.46676 42 A26 0.01050 0.01441 -0.00290 0.46737 43 A27 -0.02313 -0.01710 0.000001000.00000 44 A28 -0.00907 -0.00514 0.000001000.00000 45 A29 -0.00839 -0.00549 0.000001000.00000 46 A30 -0.01623 -0.00533 0.000001000.00000 47 D1 0.09277 -0.02502 0.000001000.00000 48 D2 0.07763 -0.05611 0.000001000.00000 49 D3 0.08638 -0.00185 0.000001000.00000 50 D4 0.07124 -0.03294 0.000001000.00000 51 D5 -0.00712 -0.04506 0.000001000.00000 52 D6 -0.02226 -0.07615 0.000001000.00000 53 D7 -0.00791 -0.19724 0.000001000.00000 54 D8 0.02644 -0.17570 0.000001000.00000 55 D9 0.08669 -0.16082 0.000001000.00000 56 D10 -0.07767 -0.22180 0.000001000.00000 57 D11 -0.04332 -0.20026 0.000001000.00000 58 D12 0.01694 -0.18538 0.000001000.00000 59 D13 -0.04543 -0.21135 0.000001000.00000 60 D14 -0.01109 -0.18981 0.000001000.00000 61 D15 0.04917 -0.17493 0.000001000.00000 62 D16 0.06483 -0.08797 0.000001000.00000 63 D17 0.02559 -0.08545 0.000001000.00000 64 D18 -0.02146 -0.07720 0.000001000.00000 65 D19 0.08055 -0.05641 0.000001000.00000 66 D20 0.04131 -0.05389 0.000001000.00000 67 D21 -0.00574 -0.04564 0.000001000.00000 68 D22 -0.00007 -0.22416 0.000001000.00000 69 D23 0.05035 -0.19992 0.000001000.00000 70 D24 0.08260 -0.22993 0.000001000.00000 71 D25 -0.09280 -0.24326 0.000001000.00000 72 D26 -0.04238 -0.21902 0.000001000.00000 73 D27 -0.01012 -0.24903 0.000001000.00000 74 D28 -0.03545 -0.21292 0.000001000.00000 75 D29 0.01497 -0.18868 0.000001000.00000 76 D30 0.04722 -0.21869 0.000001000.00000 77 D31 -0.07877 -0.08085 0.000001000.00000 78 D32 -0.08250 -0.10044 0.000001000.00000 79 D33 0.01294 -0.04489 0.000001000.00000 80 D34 0.00922 -0.06449 0.000001000.00000 81 D35 -0.05747 -0.07977 0.000001000.00000 82 D36 -0.06119 -0.09937 0.000001000.00000 83 D37 -0.09039 -0.11899 0.000001000.00000 84 D38 0.00522 -0.06805 0.000001000.00000 85 D39 -0.06532 -0.10077 0.000001000.00000 86 D40 -0.08647 -0.09939 0.000001000.00000 87 D41 0.00914 -0.04845 0.000001000.00000 88 D42 -0.06140 -0.08118 0.000001000.00000 RFO step: Lambda0=1.310668287D-02 Lambda=-5.23370227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.11983035 RMS(Int)= 0.03247874 Iteration 2 RMS(Cart)= 0.03347953 RMS(Int)= 0.00233288 Iteration 3 RMS(Cart)= 0.00095783 RMS(Int)= 0.00216894 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00216894 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00216894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67422 -0.01317 0.00000 -0.02519 -0.02117 2.65305 R2 6.14771 -0.00364 0.00000 -0.05534 -0.05819 6.08952 R3 2.04103 -0.00214 0.00000 -0.00431 -0.00431 2.03672 R4 2.03688 -0.00742 0.00000 -0.01457 -0.01457 2.02231 R5 2.58403 0.01192 0.00000 0.01855 0.02197 2.60600 R6 2.03268 -0.00299 0.00000 -0.00572 -0.00572 2.02697 R7 7.72911 -0.03519 0.00000 -0.11751 -0.12023 7.60888 R8 2.03734 -0.00045 0.00000 -0.00107 -0.00107 2.03627 R9 2.03425 -0.00557 0.00000 -0.01092 -0.01092 2.02334 R10 2.59238 0.02467 0.00000 0.03936 0.04214 2.63452 R11 2.03508 -0.00464 0.00000 -0.00908 -0.00908 2.02600 R12 2.03770 -0.00040 0.00000 -0.00096 -0.00096 2.03674 R13 2.67107 -0.02731 0.00000 -0.04772 -0.04348 2.62759 R14 2.03384 -0.00157 0.00000 -0.00300 -0.00300 2.03084 R15 2.03747 -0.00631 0.00000 -0.01227 -0.01227 2.02520 R16 2.04056 -0.00265 0.00000 -0.00529 -0.00529 2.03527 A1 1.17401 -0.01227 0.00000 -0.03991 -0.03365 1.14036 A2 2.01903 0.01024 0.00000 0.05410 0.05169 2.07073 A3 2.30912 -0.01518 0.00000 -0.09483 -0.09513 2.21399 A4 2.19278 0.01156 0.00000 0.06082 0.05854 2.25133 A5 1.68136 -0.00496 0.00000 -0.02593 -0.03096 1.65040 A6 1.92277 0.00529 0.00000 0.03294 0.03413 1.95691 A7 2.13731 0.02333 0.00000 0.06384 0.06823 2.20553 A8 2.06129 -0.01174 0.00000 -0.02916 -0.03135 2.02994 A9 2.05713 -0.01065 0.00000 -0.02470 -0.02749 2.02963 A10 0.88955 -0.00874 0.00000 -0.04456 -0.03933 0.85022 A11 2.02846 0.00951 0.00000 0.03703 0.03420 2.06266 A12 2.30839 -0.01520 0.00000 -0.07909 -0.07700 2.23139 A13 2.24614 0.00293 0.00000 0.01239 0.01007 2.25621 A14 1.72046 -0.00330 0.00000 -0.00085 -0.00198 1.71849 A15 1.94614 0.00571 0.00000 0.04151 0.04175 1.98789 A16 0.86466 -0.00601 0.00000 0.00356 0.00766 0.87233 A17 1.71322 0.00004 0.00000 -0.02886 -0.03126 1.68196 A18 2.48945 -0.00243 0.00000 -0.01218 -0.01597 2.47347 A19 2.13607 -0.00586 0.00000 -0.01785 -0.01905 2.11702 A20 1.96489 0.00945 0.00000 0.06256 0.06190 2.02679 A21 2.04146 0.00051 0.00000 0.00500 0.00192 2.04338 A22 2.15542 0.02123 0.00000 0.06541 0.06783 2.22325 A23 2.06790 -0.01036 0.00000 -0.03104 -0.03225 2.03565 A24 2.05891 -0.01094 0.00000 -0.03494 -0.03614 2.02277 A25 0.98891 -0.00668 0.00000 -0.02008 -0.01617 0.97274 A26 1.77253 -0.00580 0.00000 -0.01251 -0.01369 1.75884 A27 2.30635 0.00718 0.00000 0.00111 -0.00014 2.30621 A28 2.14125 -0.00560 0.00000 -0.02553 -0.02533 2.11592 A29 1.93817 0.01232 0.00000 0.07279 0.07037 2.00854 A30 2.08238 -0.00310 0.00000 -0.01998 -0.02013 2.06225 D1 1.14035 -0.00973 0.00000 -0.09033 -0.08812 1.05223 D2 -1.74606 -0.01225 0.00000 -0.13164 -0.13144 -1.87750 D3 -3.04903 -0.00265 0.00000 -0.04536 -0.04293 -3.09196 D4 0.34774 -0.00516 0.00000 -0.08667 -0.08624 0.26150 D5 -0.20909 0.00065 0.00000 -0.07076 -0.07248 -0.28156 D6 -3.09550 -0.00186 0.00000 -0.11208 -0.11579 3.07189 D7 -3.11139 0.00123 0.00000 -0.22250 -0.22179 2.95000 D8 1.04802 0.00314 0.00000 -0.20307 -0.20288 0.84514 D9 -1.55612 0.00885 0.00000 -0.13195 -0.13087 -1.68699 D10 1.31953 -0.00128 0.00000 -0.25134 -0.25232 1.06721 D11 -0.80425 0.00063 0.00000 -0.23190 -0.23341 -1.03766 D12 2.87480 0.00635 0.00000 -0.16078 -0.16140 2.71340 D13 -0.78226 -0.01030 0.00000 -0.30591 -0.30445 -1.08671 D14 -2.90604 -0.00839 0.00000 -0.28648 -0.28554 3.09161 D15 0.77301 -0.00268 0.00000 -0.21536 -0.21353 0.55948 D16 -0.92400 -0.00452 0.00000 -0.10341 -0.10831 -1.03231 D17 -3.01587 -0.00121 0.00000 -0.09069 -0.09385 -3.10971 D18 0.14920 -0.00235 0.00000 -0.05876 -0.05999 0.08921 D19 1.96299 -0.00218 0.00000 -0.06285 -0.06554 1.89745 D20 -0.12888 0.00113 0.00000 -0.05013 -0.05107 -0.17995 D21 3.03619 -0.00001 0.00000 -0.01820 -0.01722 3.01897 D22 3.09043 0.00026 0.00000 -0.23809 -0.23770 2.85273 D23 -0.99225 -0.00523 0.00000 -0.23699 -0.23784 -1.23009 D24 1.80900 -0.01281 0.00000 -0.38996 -0.39084 1.41816 D25 -1.54245 0.00572 0.00000 -0.22533 -0.22319 -1.76564 D26 0.65805 0.00022 0.00000 -0.22424 -0.22333 0.43472 D27 -2.82388 -0.00735 0.00000 -0.37721 -0.37633 3.08297 D28 0.66659 0.01291 0.00000 -0.15428 -0.15295 0.51364 D29 2.86709 0.00742 0.00000 -0.15318 -0.15309 2.71400 D30 -0.61484 -0.00015 0.00000 -0.30615 -0.30609 -0.92093 D31 1.13664 0.00083 0.00000 -0.10678 -0.10483 1.03181 D32 -1.95685 0.00321 0.00000 -0.09159 -0.09089 -2.04774 D33 -0.10836 -0.00001 0.00000 -0.08314 -0.08271 -0.19107 D34 3.08133 0.00237 0.00000 -0.06796 -0.06877 3.01257 D35 -2.68644 -0.00809 0.00000 -0.17749 -0.17606 -2.86250 D36 0.50325 -0.00571 0.00000 -0.16231 -0.16211 0.34114 D37 -1.29509 0.01066 0.00000 -0.03861 -0.04036 -1.33545 D38 0.13814 0.00179 0.00000 -0.05181 -0.05195 0.08619 D39 2.76448 0.00852 0.00000 -0.00145 -0.00314 2.76134 D40 1.79863 0.00830 0.00000 -0.05363 -0.05414 1.74449 D41 -3.05132 -0.00057 0.00000 -0.06684 -0.06573 -3.11705 D42 -0.42498 0.00616 0.00000 -0.01648 -0.01692 -0.44190 Item Value Threshold Converged? Maximum Force 0.035189 0.000450 NO RMS Force 0.009366 0.000300 NO Maximum Displacement 0.446871 0.001800 NO RMS Displacement 0.137027 0.001200 NO Predicted change in Energy=-2.233930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441835 0.685936 0.234330 2 6 0 -0.753989 1.053354 -0.933104 3 6 0 -0.441537 0.227422 -1.992324 4 6 0 0.526214 0.023824 1.910786 5 6 0 0.584618 -0.955620 0.920397 6 6 0 1.309764 -0.915049 -0.265311 7 1 0 -1.660681 1.446413 0.966039 8 1 0 -0.270908 2.010930 -0.918768 9 1 0 -0.040248 -1.818882 1.059110 10 1 0 1.976765 -0.104513 -0.481318 11 1 0 1.517092 -1.875314 -0.706758 12 1 0 -2.028180 -0.196887 0.382870 13 1 0 0.119270 0.642801 -2.813335 14 1 0 -0.729949 -0.793562 -2.136608 15 1 0 1.200128 0.857648 1.909877 16 1 0 0.133522 -0.288559 2.864647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403933 0.000000 3 C 2.483711 1.379035 0.000000 4 C 2.668729 3.284291 4.026445 0.000000 5 C 2.696647 3.043569 3.307042 1.394128 0.000000 6 C 3.222436 2.929102 2.711986 2.496164 1.390463 7 H 1.077783 2.140872 3.424057 2.774674 3.288345 8 H 2.110998 1.072625 2.088669 3.548291 3.593726 9 H 2.986440 3.567644 3.695895 2.107558 1.074673 10 H 3.581031 3.000298 2.870802 2.800487 2.151107 11 H 4.025034 3.712969 3.148079 3.382322 2.088774 12 H 1.070160 2.217758 2.887736 2.984656 2.773324 13 H 3.424495 2.113387 1.077545 4.781846 4.088062 14 H 2.883929 2.204564 1.070704 4.315955 3.331611 15 H 3.133194 3.455346 4.280119 1.072111 2.155427 16 H 3.217135 4.124478 4.918037 1.077794 2.104416 6 7 8 9 10 6 C 0.000000 7 H 3.989521 0.000000 8 H 3.389230 2.408869 0.000000 9 H 2.096077 3.646453 4.316557 0.000000 10 H 1.071689 4.210846 3.117450 3.062731 0.000000 11 H 1.077018 4.891867 4.283081 2.355161 1.843328 12 H 3.475309 1.782014 3.107527 2.653309 4.098163 13 H 3.215058 4.254138 2.369260 4.591423 3.073608 14 H 2.770730 3.938296 3.091768 3.426308 3.246702 15 H 2.808188 3.069479 3.390463 3.070204 2.691975 16 H 3.401863 3.135921 4.445834 2.373194 3.824512 11 12 13 14 15 11 H 0.000000 12 H 4.071040 0.000000 13 H 3.568260 3.941110 0.000000 14 H 2.874692 2.896411 1.800631 0.000000 15 H 3.796883 3.723677 4.850066 4.777629 0.000000 16 H 4.145719 3.292503 5.753878 5.100310 1.833855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598261 -1.425694 -0.367773 2 6 0 -1.427178 -0.549251 0.350400 3 6 0 -1.921867 0.658252 -0.095645 4 6 0 1.855157 -0.662539 0.353648 5 6 0 1.365225 0.422715 -0.371462 6 6 0 0.644966 1.507656 0.115895 7 1 0 -0.320979 -2.363047 0.086210 8 1 0 -1.534608 -0.748521 1.398863 9 1 0 1.512631 0.397095 -1.435668 10 1 0 0.466920 1.630125 1.165571 11 1 0 0.675613 2.390122 -0.500775 12 1 0 -0.420133 -1.420681 -1.422992 13 1 0 -2.525294 1.241794 0.579972 14 1 0 -1.823310 1.088593 -1.071094 15 1 0 1.854641 -0.661874 1.425759 16 1 0 2.606272 -1.260446 -0.136223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7189785 2.7248997 1.9667626 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9196382710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.003330 0.001259 -0.020147 Ang= -2.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723803. 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) = -231.549249496 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011805351 0.028048432 0.008865767 2 6 -0.014003097 -0.023301751 0.015647949 3 6 0.023628370 -0.001865723 0.021529753 4 6 -0.012324580 -0.022151128 -0.030103287 5 6 0.019918318 0.007390616 -0.008952531 6 6 -0.006235514 -0.004899713 0.012476345 7 1 -0.000838962 0.000992015 -0.005339320 8 1 -0.005353035 0.004535764 -0.002436725 9 1 0.003319574 -0.003482525 0.004880361 10 1 0.002083596 -0.001980089 0.001468872 11 1 -0.003206782 0.006625734 -0.010701515 12 1 0.005584640 -0.005777950 -0.009014907 13 1 0.001117926 -0.001774489 0.002694155 14 1 -0.012642251 0.003642730 0.005665688 15 1 -0.004004911 0.003123311 -0.003437175 16 1 -0.008848642 0.010874766 -0.003243431 ------------------------------------------------------------------- Cartesian Forces: Max 0.030103287 RMS 0.011394057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035531754 RMS 0.005837839 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 --- 0.00674 0.00781 0.01052 0.01616 0.02158 Eigenvalues --- 0.02189 0.02346 0.02363 0.02508 0.02814 Eigenvalues --- 0.02985 0.03260 0.03655 0.04238 0.06094 Eigenvalues --- 0.07011 0.08990 0.10295 0.10682 0.11074 Eigenvalues --- 0.11290 0.12277 0.13542 0.13731 0.15695 Eigenvalues --- 0.15986 0.17468 0.21448 0.36028 0.36028 Eigenvalues --- 0.36029 0.36038 0.36057 0.36058 0.36059 Eigenvalues --- 0.36078 0.36368 0.36380 0.41633 0.44601 Eigenvalues --- 0.46812 0.468751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D30 D24 D26 D25 1 0.41510 0.36694 0.34310 0.27018 0.25171 R7 D29 D28 D23 D12 1 0.22488 0.22202 0.20355 0.19818 0.18971 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03821 0.02057 -0.00496 0.00674 2 R2 -0.63745 0.05530 -0.03461 0.00781 3 R3 0.00195 0.00423 0.00686 0.01052 4 R4 0.00236 -0.00520 0.01514 0.01616 5 R5 -0.03602 -0.00369 -0.00889 0.02158 6 R6 0.00039 -0.00483 0.00424 0.02189 7 R7 0.65659 0.22488 -0.00573 0.02346 8 R8 -0.00162 0.00411 -0.00787 0.02363 9 R9 -0.00067 -0.00148 -0.00222 0.02508 10 R10 -0.04660 0.01883 -0.00313 0.02814 11 R11 -0.00080 -0.00257 0.00427 0.02985 12 R12 -0.00164 0.00523 -0.00278 0.03260 13 R13 0.03866 -0.00185 -0.00022 0.03655 14 R14 0.00021 -0.00386 -0.00635 0.04238 15 R15 0.00222 -0.00249 0.00712 0.06094 16 R16 0.00202 0.00273 -0.00685 0.07011 17 A1 0.08895 -0.01633 0.00557 0.08990 18 A2 0.00276 -0.02018 0.00795 0.10295 19 A3 -0.01073 0.01324 -0.00423 0.10682 20 A4 -0.03109 -0.04015 -0.01074 0.11074 21 A5 0.00504 0.06898 -0.00648 0.11290 22 A6 -0.01405 0.00038 0.00109 0.12277 23 A7 -0.02136 -0.01317 -0.01494 0.13542 24 A8 0.01250 0.00575 0.00149 0.13731 25 A9 0.01071 0.00726 -0.00224 0.15695 26 A10 -0.06970 -0.00721 -0.00290 0.15986 27 A11 -0.01035 0.04902 0.00473 0.17468 28 A12 -0.00222 -0.02437 0.01078 0.21448 29 A13 0.02743 -0.00337 -0.00041 0.36028 30 A14 0.00279 -0.00701 -0.00063 0.36028 31 A15 0.01458 -0.02334 -0.00105 0.36029 32 A16 -0.07337 -0.02630 -0.00262 0.36038 33 A17 -0.00403 0.02346 -0.00061 0.36057 34 A18 0.01009 0.03134 -0.00028 0.36058 35 A19 0.00848 0.02050 0.00071 0.36059 36 A20 0.01114 -0.04959 -0.00386 0.36078 37 A21 0.00864 -0.00130 0.00026 0.36368 38 A22 -0.00846 0.02658 0.00224 0.36380 39 A23 0.00789 -0.00259 -0.01355 0.41633 40 A24 0.00080 -0.02411 0.00993 0.44601 41 A25 0.10157 0.03768 0.00554 0.46812 42 A26 0.00801 -0.03159 -0.01179 0.46875 43 A27 -0.02368 -0.00463 0.000001000.00000 44 A28 -0.00556 -0.01020 0.000001000.00000 45 A29 -0.01025 0.02918 0.000001000.00000 46 A30 -0.01507 -0.00681 0.000001000.00000 47 D1 0.09099 0.09256 0.000001000.00000 48 D2 0.07857 0.09235 0.000001000.00000 49 D3 0.08607 0.04430 0.000001000.00000 50 D4 0.07365 0.04409 0.000001000.00000 51 D5 -0.00159 0.01834 0.000001000.00000 52 D6 -0.01400 0.01814 0.000001000.00000 53 D7 0.00945 0.08243 0.000001000.00000 54 D8 0.04016 0.08031 0.000001000.00000 55 D9 0.09574 0.16077 0.000001000.00000 56 D10 -0.06352 0.11137 0.000001000.00000 57 D11 -0.03282 0.10925 0.000001000.00000 58 D12 0.02276 0.18971 0.000001000.00000 59 D13 -0.02898 0.06558 0.000001000.00000 60 D14 0.00173 0.06347 0.000001000.00000 61 D15 0.05731 0.14392 0.000001000.00000 62 D16 0.06570 0.01576 0.000001000.00000 63 D17 0.03047 0.05582 0.000001000.00000 64 D18 -0.01579 0.02642 0.000001000.00000 65 D19 0.07830 0.01580 0.000001000.00000 66 D20 0.04307 0.05586 0.000001000.00000 67 D21 -0.00318 0.02646 0.000001000.00000 68 D22 0.00786 0.17972 0.000001000.00000 69 D23 0.05825 0.19818 0.000001000.00000 70 D24 0.09918 0.34310 0.000001000.00000 71 D25 -0.08145 0.25171 0.000001000.00000 72 D26 -0.03106 0.27018 0.000001000.00000 73 D27 0.00987 0.41510 0.000001000.00000 74 D28 -0.03058 0.20355 0.000001000.00000 75 D29 0.01980 0.22202 0.000001000.00000 76 D30 0.06074 0.36694 0.000001000.00000 77 D31 -0.06672 0.03473 0.000001000.00000 78 D32 -0.07132 0.03827 0.000001000.00000 79 D33 0.01903 0.04467 0.000001000.00000 80 D34 0.01443 0.04821 0.000001000.00000 81 D35 -0.04814 0.11568 0.000001000.00000 82 D36 -0.05273 0.11923 0.000001000.00000 83 D37 -0.07970 0.03447 0.000001000.00000 84 D38 0.00857 0.02499 0.000001000.00000 85 D39 -0.06542 0.05133 0.000001000.00000 86 D40 -0.07492 0.03159 0.000001000.00000 87 D41 0.01336 0.02211 0.000001000.00000 88 D42 -0.06063 0.04845 0.000001000.00000 RFO step: Lambda0=9.366227846D-03 Lambda=-3.99504064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.10417245 RMS(Int)= 0.06616434 Iteration 2 RMS(Cart)= 0.06273284 RMS(Int)= 0.00991042 Iteration 3 RMS(Cart)= 0.00898110 RMS(Int)= 0.00193029 Iteration 4 RMS(Cart)= 0.00008531 RMS(Int)= 0.00192884 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00192884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65305 -0.01784 0.00000 -0.00063 0.00210 2.65515 R2 6.08952 -0.00059 0.00000 0.06799 0.06525 6.15477 R3 2.03672 -0.00275 0.00000 0.00165 0.00165 2.03836 R4 2.02231 0.00046 0.00000 -0.00660 -0.00660 2.01571 R5 2.60600 0.00571 0.00000 -0.00461 -0.00119 2.60481 R6 2.02697 0.00161 0.00000 -0.00449 -0.00449 2.02248 R7 7.60888 -0.03553 0.00000 -0.17225 -0.17442 7.43446 R8 2.03627 -0.00215 0.00000 0.00223 0.00223 2.03849 R9 2.02334 -0.00083 0.00000 -0.00372 -0.00372 2.01962 R10 2.63452 -0.00584 0.00000 0.01861 0.02205 2.65657 R11 2.02600 -0.00009 0.00000 -0.00359 -0.00359 2.02241 R12 2.03674 -0.00280 0.00000 0.00336 0.00336 2.04010 R13 2.62759 -0.00662 0.00000 -0.01742 -0.01450 2.61310 R14 2.03084 0.00150 0.00000 -0.00306 -0.00306 2.02778 R15 2.02520 -0.00050 0.00000 -0.00500 -0.00500 2.02020 R16 2.03527 -0.00214 0.00000 0.00045 0.00045 2.03572 A1 1.14036 -0.00486 0.00000 -0.07076 -0.06947 1.07089 A2 2.07073 0.00614 0.00000 0.00216 -0.00017 2.07056 A3 2.21399 -0.01071 0.00000 -0.03103 -0.02896 2.18503 A4 2.25133 0.00710 0.00000 -0.01901 -0.02160 2.22973 A5 1.65040 -0.00687 0.00000 0.07030 0.07017 1.72057 A6 1.95691 0.00471 0.00000 0.02511 0.02499 1.98190 A7 2.20553 0.00697 0.00000 -0.00828 -0.00448 2.20106 A8 2.02994 -0.00428 0.00000 -0.00093 -0.00294 2.02700 A9 2.02963 -0.00242 0.00000 0.00720 0.00567 2.03530 A10 0.85022 0.00097 0.00000 -0.00573 0.00151 0.85173 A11 2.06266 0.00068 0.00000 0.07073 0.06887 2.13154 A12 2.23139 -0.00544 0.00000 -0.05919 -0.05844 2.17294 A13 2.25621 0.00042 0.00000 0.00010 -0.00159 2.25462 A14 1.71849 -0.00338 0.00000 -0.01701 -0.01951 1.69898 A15 1.98789 0.00464 0.00000 -0.01113 -0.01017 1.97772 A16 0.87233 -0.00111 0.00000 -0.01454 -0.00980 0.86253 A17 1.68196 -0.00203 0.00000 0.01704 0.01582 1.69777 A18 2.47347 -0.00282 0.00000 0.01749 0.01518 2.48865 A19 2.11702 -0.00404 0.00000 0.01209 0.01284 2.12986 A20 2.02679 0.00453 0.00000 -0.03321 -0.03541 1.99138 A21 2.04338 0.00206 0.00000 -0.00008 -0.00072 2.04267 A22 2.22325 0.00541 0.00000 0.04631 0.04954 2.27279 A23 2.03565 -0.00488 0.00000 -0.01834 -0.02024 2.01541 A24 2.02277 -0.00061 0.00000 -0.02987 -0.03162 1.99114 A25 0.97274 -0.00181 0.00000 -0.00597 -0.00150 0.97124 A26 1.75884 -0.00145 0.00000 -0.05293 -0.05543 1.70342 A27 2.30621 0.00160 0.00000 0.00213 -0.00027 2.30594 A28 2.11592 0.00044 0.00000 -0.00560 -0.00763 2.10829 A29 2.00854 0.00282 0.00000 0.07247 0.07012 2.07866 A30 2.06225 -0.00161 0.00000 -0.01729 -0.02043 2.04181 D1 1.05223 -0.00497 0.00000 0.07425 0.07740 1.12963 D2 -1.87750 -0.00607 0.00000 0.08495 0.08655 -1.79095 D3 -3.09196 0.00032 0.00000 0.02673 0.02894 -3.06302 D4 0.26150 -0.00079 0.00000 0.03743 0.03808 0.29958 D5 -0.28156 0.00201 0.00000 0.01725 0.01848 -0.26308 D6 3.07189 0.00090 0.00000 0.02795 0.02763 3.09952 D7 2.95000 0.00566 0.00000 0.15838 0.15888 3.10888 D8 0.84514 0.00381 0.00000 0.12820 0.12908 0.97422 D9 -1.68699 0.00730 0.00000 0.25937 0.26054 -1.42645 D10 1.06721 0.00262 0.00000 0.20105 0.19991 1.26712 D11 -1.03766 0.00077 0.00000 0.17088 0.17011 -0.86754 D12 2.71340 0.00427 0.00000 0.30205 0.30157 3.01497 D13 -1.08671 -0.00157 0.00000 0.10518 0.10404 -0.98268 D14 3.09161 -0.00342 0.00000 0.07501 0.07424 -3.11734 D15 0.55948 0.00008 0.00000 0.20618 0.20570 0.76517 D16 -1.03231 0.00097 0.00000 0.05656 0.05582 -0.97649 D17 -3.10971 0.00077 0.00000 0.10715 0.10490 -3.00481 D18 0.08921 0.00330 0.00000 0.09759 0.09846 0.18766 D19 1.89745 0.00187 0.00000 0.04500 0.04571 1.94316 D20 -0.17995 0.00168 0.00000 0.09558 0.09480 -0.08515 D21 3.01897 0.00421 0.00000 0.08603 0.08835 3.10732 D22 2.85273 0.00428 0.00000 0.30816 0.30716 -3.12329 D23 -1.23009 0.00114 0.00000 0.31552 0.31446 -0.91564 D24 1.41816 -0.00571 0.00000 0.40973 0.40812 1.82628 D25 -1.76564 0.00570 0.00000 0.41150 0.41281 -1.35283 D26 0.43472 0.00256 0.00000 0.41886 0.42011 0.85483 D27 3.08297 -0.00429 0.00000 0.51307 0.51377 -2.68645 D28 0.51364 0.00931 0.00000 0.37361 0.37288 0.88652 D29 2.71400 0.00616 0.00000 0.38097 0.38017 3.09418 D30 -0.92093 -0.00068 0.00000 0.47518 0.47383 -0.44710 D31 1.03181 0.00063 0.00000 0.04361 0.04572 1.07753 D32 -2.04774 0.00241 0.00000 0.08354 0.08456 -1.96318 D33 -0.19107 0.00046 0.00000 0.04337 0.04387 -0.14720 D34 3.01257 0.00224 0.00000 0.08330 0.08270 3.09527 D35 -2.86250 -0.00608 0.00000 0.09267 0.09493 -2.76757 D36 0.34114 -0.00430 0.00000 0.13259 0.13376 0.47490 D37 -1.33545 0.00731 0.00000 0.14729 0.14653 -1.18893 D38 0.08619 0.00363 0.00000 0.07297 0.07292 0.15911 D39 2.76134 0.00696 0.00000 0.18174 0.18056 2.94190 D40 1.74449 0.00541 0.00000 0.10794 0.10843 1.85292 D41 -3.11705 0.00173 0.00000 0.03363 0.03482 -3.08223 D42 -0.44190 0.00506 0.00000 0.14239 0.14246 -0.29944 Item Value Threshold Converged? Maximum Force 0.035532 0.000450 NO RMS Force 0.005838 0.000300 NO Maximum Displacement 0.553972 0.001800 NO RMS Displacement 0.152068 0.001200 NO Predicted change in Energy=-1.280352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388698 0.785302 0.279620 2 6 0 -0.696148 1.034814 -0.917156 3 6 0 -0.483132 0.131193 -1.936023 4 6 0 0.385671 -0.033483 1.897458 5 6 0 0.626735 -0.956251 0.864672 6 6 0 1.381892 -0.830481 -0.286864 7 1 0 -1.548086 1.603045 0.964741 8 1 0 -0.126192 1.940000 -0.952159 9 1 0 0.077938 -1.876023 0.930153 10 1 0 2.012823 0.019266 -0.437550 11 1 0 1.599107 -1.710106 -0.869585 12 1 0 -2.026879 -0.050620 0.457781 13 1 0 0.161991 0.350969 -2.772181 14 1 0 -0.960242 -0.822342 -2.009057 15 1 0 0.906978 0.899187 1.958462 16 1 0 0.076288 -0.484528 2.828221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405046 0.000000 3 C 2.481328 1.378404 0.000000 4 C 2.536965 3.199006 3.934147 0.000000 5 C 2.727134 2.981488 3.202847 1.405795 0.000000 6 C 3.256966 2.862663 2.668868 2.529609 1.382792 7 H 1.078656 2.142481 3.422706 2.699555 3.360038 8 H 2.108204 1.070251 2.089779 3.503848 3.500862 9 H 3.107549 3.533374 3.543823 2.103647 1.073055 10 H 3.559703 2.932555 2.913372 2.846518 2.137441 11 H 4.058905 3.578413 2.977144 3.455433 2.126371 12 H 1.066669 2.199878 2.854209 2.809513 2.833266 13 H 3.450619 2.155264 1.078723 4.690774 3.892494 14 H 2.829512 2.170488 1.068736 4.206499 3.285536 15 H 2.846332 3.295085 4.205857 1.070213 2.171995 16 H 3.202190 4.114962 4.836330 1.079574 2.093093 6 7 8 9 10 6 C 0.000000 7 H 4.009156 0.000000 8 H 3.223740 2.410358 0.000000 9 H 2.067506 3.840451 4.259905 0.000000 10 H 1.069042 4.141841 2.920518 3.034223 0.000000 11 H 1.077259 4.924078 4.038161 2.362316 1.829903 12 H 3.575248 1.794675 3.092427 2.825860 4.138320 13 H 3.010113 4.296120 2.433217 4.321323 2.997683 14 H 2.907164 3.882208 3.072979 3.290443 3.466562 15 H 2.873810 2.740481 3.259209 3.073519 2.781730 16 H 3.395297 3.235600 4.495621 2.353492 3.830044 11 12 13 14 15 11 H 0.000000 12 H 4.202805 0.000000 13 H 3.151698 3.922382 0.000000 14 H 2.938841 2.796168 1.793997 0.000000 15 H 3.909642 3.429533 4.820220 4.710772 0.000000 16 H 4.182677 3.198527 5.663029 4.958606 1.833356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545450 -1.479931 -0.259788 2 6 0 -1.377869 -0.537376 0.366968 3 6 0 -1.875434 0.614123 -0.204413 4 6 0 1.814497 -0.682476 0.220737 5 6 0 1.322341 0.505224 -0.347955 6 6 0 0.593705 1.533058 0.221924 7 1 0 -0.285264 -2.378160 0.277787 8 1 0 -1.473851 -0.625666 1.429243 9 1 0 1.457628 0.599882 -1.408230 10 1 0 0.440618 1.574719 1.279128 11 1 0 0.464459 2.450748 -0.327281 12 1 0 -0.376135 -1.547976 -1.310733 13 1 0 -2.407539 1.356015 0.370133 14 1 0 -1.819600 0.845934 -1.246211 15 1 0 1.772678 -0.867332 1.274035 16 1 0 2.636263 -1.123890 -0.322710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160614 2.8959139 2.0153935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4056938596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000413 -0.000326 -0.009718 Ang= -1.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724053. 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) = -231.562947966 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014121067 0.016281473 0.015795100 2 6 -0.008190454 -0.018138726 0.003050707 3 6 0.020506094 0.000715491 0.026724408 4 6 -0.005375764 -0.013848807 -0.040979838 5 6 0.021170879 -0.002960044 -0.012934253 6 6 -0.012916470 -0.001038985 0.015174605 7 1 -0.002174199 -0.000986825 -0.005682793 8 1 -0.002227671 0.005832500 -0.002401722 9 1 0.001772563 -0.005212483 0.007051177 10 1 0.001733783 0.001822724 -0.001495493 11 1 -0.003709585 0.004553673 -0.001287255 12 1 -0.000747362 -0.005099023 -0.007532543 13 1 -0.003950945 0.005412135 0.003970015 14 1 -0.007022369 0.000077748 0.005220337 15 1 0.002013679 0.000293691 -0.001530087 16 1 -0.015003246 0.012295457 -0.003142364 ------------------------------------------------------------------- Cartesian Forces: Max 0.040979838 RMS 0.011178220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036737699 RMS 0.005465179 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 --- 0.00392 0.00836 0.01043 0.01483 0.02154 Eigenvalues --- 0.02197 0.02356 0.02480 0.02634 0.02761 Eigenvalues --- 0.03068 0.03216 0.03537 0.04250 0.06210 Eigenvalues --- 0.06715 0.09186 0.09714 0.10929 0.11089 Eigenvalues --- 0.11430 0.12415 0.13536 0.13731 0.15663 Eigenvalues --- 0.15954 0.17651 0.21590 0.36028 0.36029 Eigenvalues --- 0.36029 0.36039 0.36058 0.36058 0.36059 Eigenvalues --- 0.36080 0.36368 0.36381 0.41461 0.44726 Eigenvalues --- 0.46735 0.469331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D30 D24 D25 1 0.54518 -0.31258 -0.27958 -0.27902 -0.23253 D28 D22 D26 D10 D37 1 -0.19953 -0.19897 -0.18715 -0.16873 -0.16548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03607 -0.01520 -0.02083 0.00392 2 R2 -0.64021 0.01804 -0.03172 0.00836 3 R3 0.00183 0.00082 -0.00666 0.01043 4 R4 0.00248 -0.00077 0.00867 0.01483 5 R5 -0.04069 0.01551 -0.00908 0.02154 6 R6 0.00052 -0.00072 0.00139 0.02197 7 R7 0.66109 0.54518 -0.00519 0.02356 8 R8 -0.00172 0.00220 0.00562 0.02480 9 R9 -0.00062 -0.00354 -0.00406 0.02634 10 R10 -0.04179 -0.01506 -0.00321 0.02761 11 R11 -0.00073 -0.00019 0.00077 0.03068 12 R12 -0.00178 -0.00140 -0.00875 0.03216 13 R13 0.04043 0.02392 -0.00197 0.03537 14 R14 0.00030 -0.00220 -0.00327 0.04250 15 R15 0.00230 -0.00179 -0.00467 0.06210 16 R16 0.00195 0.00218 -0.00323 0.06715 17 A1 0.09209 0.05438 0.00635 0.09186 18 A2 0.00058 0.01964 -0.00437 0.09714 19 A3 -0.00845 -0.00268 0.00520 0.10929 20 A4 -0.02894 0.00882 -0.00799 0.11089 21 A5 0.00481 -0.06055 -0.00098 0.11430 22 A6 -0.01412 -0.01168 0.00049 0.12415 23 A7 -0.00868 0.01899 -0.01079 0.13536 24 A8 0.00654 -0.00590 0.00168 0.13731 25 A9 0.00400 -0.00388 0.00006 0.15663 26 A10 -0.07279 0.00762 -0.00485 0.15954 27 A11 -0.01568 -0.02904 -0.00387 0.17651 28 A12 0.00185 0.01950 0.00033 0.21590 29 A13 0.03010 -0.00615 -0.00040 0.36028 30 A14 0.00150 0.02244 0.00070 0.36029 31 A15 0.01575 0.00813 0.00062 0.36029 32 A16 -0.06645 -0.03934 -0.00003 0.36039 33 A17 -0.00570 -0.02244 -0.00117 0.36058 34 A18 0.00591 -0.01951 -0.00157 0.36058 35 A19 0.00730 0.00351 0.00050 0.36059 36 A20 0.01315 0.05785 -0.00856 0.36080 37 A21 0.00968 0.00619 0.00087 0.36368 38 A22 -0.01807 -0.00876 0.00590 0.36381 39 A23 0.01130 0.01250 -0.01510 0.41461 40 A24 0.00712 0.00024 0.00504 0.44726 41 A25 0.09439 0.06591 0.00781 0.46735 42 A26 0.00678 0.04241 -0.00615 0.46933 43 A27 -0.02484 -0.02579 0.000001000.00000 44 A28 -0.00471 -0.01997 0.000001000.00000 45 A29 -0.00354 -0.00921 0.000001000.00000 46 A30 -0.01515 -0.00651 0.000001000.00000 47 D1 0.08494 -0.00761 0.000001000.00000 48 D2 0.07400 -0.05742 0.000001000.00000 49 D3 0.07968 0.01381 0.000001000.00000 50 D4 0.06874 -0.03600 0.000001000.00000 51 D5 -0.00260 0.03108 0.000001000.00000 52 D6 -0.01355 -0.01873 0.000001000.00000 53 D7 -0.00538 -0.11059 0.000001000.00000 54 D8 0.03128 -0.03699 0.000001000.00000 55 D9 0.07788 -0.05772 0.000001000.00000 56 D10 -0.07636 -0.16873 0.000001000.00000 57 D11 -0.03970 -0.09512 0.000001000.00000 58 D12 0.00690 -0.11586 0.000001000.00000 59 D13 -0.03676 -0.09072 0.000001000.00000 60 D14 -0.00010 -0.01711 0.000001000.00000 61 D15 0.04650 -0.03784 0.000001000.00000 62 D16 0.06318 -0.07136 0.000001000.00000 63 D17 0.03148 -0.08443 0.000001000.00000 64 D18 -0.01842 -0.04806 0.000001000.00000 65 D19 0.07444 -0.02155 0.000001000.00000 66 D20 0.04274 -0.03462 0.000001000.00000 67 D21 -0.00716 0.00175 0.000001000.00000 68 D22 -0.00383 -0.19897 0.000001000.00000 69 D23 0.04346 -0.15358 0.000001000.00000 70 D24 0.07962 -0.27902 0.000001000.00000 71 D25 -0.09661 -0.23253 0.000001000.00000 72 D26 -0.04932 -0.18715 0.000001000.00000 73 D27 -0.01316 -0.31258 0.000001000.00000 74 D28 -0.04660 -0.19953 0.000001000.00000 75 D29 0.00069 -0.15415 0.000001000.00000 76 D30 0.03685 -0.27958 0.000001000.00000 77 D31 -0.06750 -0.02094 0.000001000.00000 78 D32 -0.07273 -0.07328 0.000001000.00000 79 D33 0.01484 0.05812 0.000001000.00000 80 D34 0.00961 0.00578 0.000001000.00000 81 D35 -0.04883 -0.08094 0.000001000.00000 82 D36 -0.05405 -0.13328 0.000001000.00000 83 D37 -0.07928 -0.16548 0.000001000.00000 84 D38 0.00667 -0.03752 0.000001000.00000 85 D39 -0.07078 -0.15219 0.000001000.00000 86 D40 -0.07390 -0.11314 0.000001000.00000 87 D41 0.01205 0.01481 0.000001000.00000 88 D42 -0.06539 -0.09985 0.000001000.00000 RFO step: Lambda0=2.287865273D-02 Lambda=-3.39959800D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08967263 RMS(Int)= 0.07763368 Iteration 2 RMS(Cart)= 0.03970130 RMS(Int)= 0.03215503 Iteration 3 RMS(Cart)= 0.03031680 RMS(Int)= 0.00489080 Iteration 4 RMS(Cart)= 0.00123856 RMS(Int)= 0.00474830 Iteration 5 RMS(Cart)= 0.00001266 RMS(Int)= 0.00474829 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00474829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65515 -0.00413 0.00000 -0.04274 -0.04140 2.61375 R2 6.15477 -0.00250 0.00000 -0.00962 -0.00881 6.14597 R3 2.03836 -0.00404 0.00000 -0.00910 -0.00910 2.02926 R4 2.01571 0.00318 0.00000 0.00781 0.00781 2.02352 R5 2.60481 -0.00224 0.00000 0.00815 0.00901 2.61382 R6 2.02248 0.00383 0.00000 0.00879 0.00879 2.03127 R7 7.43446 -0.03674 0.00000 0.04754 0.04538 7.47984 R8 2.03849 -0.00434 0.00000 -0.00821 -0.00821 2.03028 R9 2.01962 0.00271 0.00000 0.00160 0.00160 2.02121 R10 2.65657 -0.00456 0.00000 -0.03575 -0.03489 2.62167 R11 2.02241 0.00115 0.00000 0.00338 0.00338 2.02579 R12 2.04010 -0.00355 0.00000 -0.01079 -0.01079 2.02931 R13 2.61310 -0.01691 0.00000 -0.00576 -0.00454 2.60856 R14 2.02778 0.00399 0.00000 0.00717 0.00717 2.03495 R15 2.02020 0.00268 0.00000 0.00368 0.00368 2.02388 R16 2.03572 -0.00377 0.00000 -0.00634 -0.00634 2.02938 A1 1.07089 -0.00009 0.00000 0.03392 0.03611 1.10700 A2 2.07056 0.00247 0.00000 0.05488 0.04955 2.12011 A3 2.18503 -0.00647 0.00000 -0.05643 -0.05531 2.12972 A4 2.22973 0.00450 0.00000 0.06578 0.06097 2.29070 A5 1.72057 -0.00433 0.00000 -0.11575 -0.11588 1.60469 A6 1.98190 0.00304 0.00000 0.00761 0.01067 1.99257 A7 2.20106 0.00338 0.00000 0.03290 0.03581 2.23687 A8 2.02700 -0.00185 0.00000 -0.01302 -0.01549 2.01151 A9 2.03530 -0.00122 0.00000 -0.00832 -0.01039 2.02491 A10 0.85173 -0.00033 0.00000 0.00351 0.00660 0.85832 A11 2.13154 0.00092 0.00000 -0.05315 -0.05427 2.07727 A12 2.17294 -0.00553 0.00000 0.00006 -0.00064 2.17231 A13 2.25462 0.00193 0.00000 0.01196 0.01134 2.26596 A14 1.69898 -0.00377 0.00000 0.02045 0.01839 1.71736 A15 1.97772 0.00453 0.00000 0.04948 0.04761 2.02533 A16 0.86253 0.00520 0.00000 0.00704 0.01423 0.87676 A17 1.69777 -0.00238 0.00000 -0.05248 -0.06541 1.63236 A18 2.48865 -0.00291 0.00000 -0.06940 -0.08316 2.40549 A19 2.12986 -0.00148 0.00000 -0.01230 -0.02103 2.10883 A20 1.99138 -0.00097 0.00000 0.12093 0.12838 2.11976 A21 2.04267 0.00298 0.00000 0.01559 -0.01465 2.02801 A22 2.27279 -0.00109 0.00000 -0.03448 -0.03549 2.23731 A23 2.01541 -0.00359 0.00000 0.00169 0.00206 2.01747 A24 1.99114 0.00450 0.00000 0.03441 0.03486 2.02601 A25 0.97124 -0.00201 0.00000 0.00340 0.00484 0.97608 A26 1.70342 -0.00264 0.00000 0.04542 0.04471 1.74812 A27 2.30594 0.00272 0.00000 -0.00887 -0.00871 2.29723 A28 2.10829 0.00099 0.00000 -0.00654 -0.00785 2.10044 A29 2.07866 0.00048 0.00000 -0.00002 -0.00026 2.07841 A30 2.04181 -0.00036 0.00000 -0.01247 -0.01281 2.02901 D1 1.12963 -0.00203 0.00000 -0.08071 -0.07848 1.05116 D2 -1.79095 -0.00350 0.00000 -0.14259 -0.14132 -1.93227 D3 -3.06302 0.00248 0.00000 -0.00957 -0.00605 -3.06908 D4 0.29958 0.00101 0.00000 -0.07145 -0.06890 0.23069 D5 -0.26308 -0.00031 0.00000 0.01533 0.01491 -0.24817 D6 3.09952 -0.00178 0.00000 -0.04655 -0.04793 3.05159 D7 3.10888 0.00488 0.00000 -0.10453 -0.10445 3.00443 D8 0.97422 0.00119 0.00000 -0.06257 -0.06239 0.91183 D9 -1.42645 0.00253 0.00000 -0.09712 -0.09642 -1.52287 D10 1.26712 0.00328 0.00000 -0.17554 -0.17808 1.08904 D11 -0.86754 -0.00042 0.00000 -0.13359 -0.13602 -1.00356 D12 3.01497 0.00093 0.00000 -0.16814 -0.17005 2.84492 D13 -0.98268 -0.00015 0.00000 -0.11158 -0.11110 -1.09378 D14 -3.11734 -0.00385 0.00000 -0.06962 -0.06904 3.09681 D15 0.76517 -0.00251 0.00000 -0.10418 -0.10307 0.66210 D16 -0.97649 0.00123 0.00000 -0.04977 -0.04984 -1.02633 D17 -3.00481 -0.00068 0.00000 -0.10237 -0.10293 -3.10774 D18 0.18766 0.00121 0.00000 -0.01028 -0.01021 0.17745 D19 1.94316 0.00264 0.00000 0.01188 0.01290 1.95606 D20 -0.08515 0.00073 0.00000 -0.04072 -0.04019 -0.12534 D21 3.10732 0.00262 0.00000 0.05136 0.05253 -3.12334 D22 -3.12329 0.00156 0.00000 -0.24665 -0.24926 2.91063 D23 -0.91564 -0.00067 0.00000 -0.21625 -0.22165 -1.13729 D24 1.82628 -0.00802 0.00000 -0.58681 -0.57913 1.24715 D25 -1.35283 0.00131 0.00000 -0.33181 -0.33444 -1.68727 D26 0.85483 -0.00092 0.00000 -0.30141 -0.30683 0.54800 D27 -2.68645 -0.00828 0.00000 -0.67197 -0.66430 2.93243 D28 0.88652 0.00547 0.00000 -0.22351 -0.22615 0.66037 D29 3.09418 0.00324 0.00000 -0.19311 -0.19853 2.89564 D30 -0.44710 -0.00411 0.00000 -0.56366 -0.55601 -1.00311 D31 1.07753 -0.00047 0.00000 -0.04824 -0.04845 1.02909 D32 -1.96318 0.00165 0.00000 -0.07176 -0.07130 -2.03449 D33 -0.14720 -0.00332 0.00000 0.01688 0.02071 -0.12650 D34 3.09527 -0.00120 0.00000 -0.00664 -0.00215 3.09312 D35 -2.76757 -0.00530 0.00000 -0.24085 -0.24549 -3.01306 D36 0.47490 -0.00318 0.00000 -0.26437 -0.26834 0.20656 D37 -1.18893 0.00884 0.00000 -0.08634 -0.08535 -1.27428 D38 0.15911 0.00268 0.00000 -0.01317 -0.01237 0.14674 D39 2.94190 0.00614 0.00000 -0.07617 -0.07583 2.86607 D40 1.85292 0.00637 0.00000 -0.06454 -0.06395 1.78897 D41 -3.08223 0.00021 0.00000 0.00862 0.00903 -3.07320 D42 -0.29944 0.00367 0.00000 -0.05438 -0.05443 -0.35387 Item Value Threshold Converged? Maximum Force 0.036738 0.000450 NO RMS Force 0.005465 0.000300 NO Maximum Displacement 0.483727 0.001800 NO RMS Displacement 0.122901 0.001200 NO Predicted change in Energy=-3.415165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412318 0.733723 0.269255 2 6 0 -0.727959 1.037309 -0.893740 3 6 0 -0.419329 0.196779 -1.947981 4 6 0 0.509328 -0.022436 1.893447 5 6 0 0.613737 -0.984091 0.898961 6 6 0 1.333795 -0.920939 -0.277051 7 1 0 -1.651005 1.490212 0.993054 8 1 0 -0.268130 2.008658 -0.914926 9 1 0 0.003437 -1.860977 1.033909 10 1 0 2.010827 -0.110198 -0.454099 11 1 0 1.524503 -1.826645 -0.821654 12 1 0 -1.978083 -0.169128 0.375952 13 1 0 0.150629 0.582940 -2.772793 14 1 0 -0.812577 -0.790349 -2.070197 15 1 0 1.112084 0.863639 1.866255 16 1 0 0.011109 -0.228551 2.822142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383137 0.000000 3 C 2.488066 1.383173 0.000000 4 C 2.627261 3.228366 3.958160 0.000000 5 C 2.729893 3.016618 3.250656 1.387330 0.000000 6 C 3.252306 2.909617 2.667348 2.489601 1.380390 7 H 1.073840 2.148750 3.440884 2.786728 3.355606 8 H 2.082525 1.074900 2.091165 3.552005 3.608937 9 H 3.053117 3.556800 3.647569 2.091642 1.076850 10 H 3.599079 3.001833 2.869072 2.788041 2.132211 11 H 4.046046 3.644313 3.023465 3.414312 2.121299 12 H 1.070801 2.151840 2.822104 2.917451 2.766809 13 H 3.423389 2.123490 1.074377 4.718998 4.018935 14 H 2.855787 2.175212 1.069581 4.248246 3.299668 15 H 2.989965 3.321669 4.163931 1.072000 2.144321 16 H 3.077230 3.994546 4.808353 1.073862 2.152353 6 7 8 9 10 6 C 0.000000 7 H 4.041763 0.000000 8 H 3.399351 2.412783 0.000000 9 H 2.090966 3.737555 4.341173 0.000000 10 H 1.070990 4.250245 3.145720 3.051067 0.000000 11 H 1.073902 4.937465 4.234594 2.399570 1.821483 12 H 3.458348 1.800335 3.055006 2.687318 4.074783 13 H 3.144879 4.272076 2.379013 4.526077 3.052396 14 H 2.799883 3.909914 3.076608 3.383430 3.323551 15 H 2.797791 2.964749 3.309233 3.057030 2.672104 16 H 3.440043 3.010371 4.364488 2.421292 3.840135 11 12 13 14 15 11 H 0.000000 12 H 4.055827 0.000000 13 H 3.391250 3.874483 0.000000 14 H 2.845122 2.779922 1.818606 0.000000 15 H 3.825255 3.582840 4.745941 4.683551 0.000000 16 H 4.256937 3.153452 5.655199 4.992901 1.821742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606309 -1.447305 -0.329743 2 6 0 -1.403118 -0.534628 0.337478 3 6 0 -1.867976 0.686498 -0.116312 4 6 0 1.821932 -0.679235 0.315403 5 6 0 1.364151 0.441763 -0.361710 6 6 0 0.654793 1.513056 0.142889 7 1 0 -0.360637 -2.398870 0.103040 8 1 0 -1.566448 -0.743814 1.379100 9 1 0 1.527469 0.441217 -1.426103 10 1 0 0.506917 1.615036 1.198708 11 1 0 0.591438 2.415958 -0.435054 12 1 0 -0.439128 -1.389783 -1.385847 13 1 0 -2.457131 1.297376 0.542483 14 1 0 -1.791843 1.025099 -1.128022 15 1 0 1.742782 -0.746967 1.382329 16 1 0 2.465736 -1.396145 -0.158662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6563030 2.8287268 1.9947291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1470598341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.001583 0.001346 0.015311 Ang= -1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723887. 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) = -231.566414618 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005657442 0.003546018 0.008322301 2 6 -0.004593142 0.000823799 0.002869535 3 6 0.016140906 -0.004383718 0.031604738 4 6 -0.014753173 0.000097856 -0.036033396 5 6 0.008199092 -0.007650127 0.004555005 6 6 -0.002212648 0.004604929 0.001208542 7 1 -0.000035791 0.002583560 -0.004822983 8 1 -0.001250350 0.002410099 -0.002982016 9 1 0.002873081 -0.002513172 0.002447340 10 1 0.001591709 0.000319246 -0.000020097 11 1 -0.004406000 0.002751433 -0.003765241 12 1 0.002081099 -0.003122830 -0.001626410 13 1 0.000852043 -0.001893314 0.001402751 14 1 -0.006464516 0.001483404 0.002049035 15 1 0.000271530 0.000794757 -0.001167046 16 1 -0.003951281 0.000148060 -0.004042058 ------------------------------------------------------------------- Cartesian Forces: Max 0.036033396 RMS 0.008327141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034871696 RMS 0.004347751 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00414 0.00796 0.01067 0.02079 0.02174 Eigenvalues --- 0.02190 0.02321 0.02452 0.02602 0.02847 Eigenvalues --- 0.02977 0.03250 0.03721 0.04242 0.05897 Eigenvalues --- 0.06761 0.08557 0.09596 0.10258 0.11156 Eigenvalues --- 0.11544 0.12285 0.13441 0.13818 0.15840 Eigenvalues --- 0.15975 0.17680 0.21562 0.36028 0.36029 Eigenvalues --- 0.36029 0.36039 0.36057 0.36058 0.36059 Eigenvalues --- 0.36075 0.36368 0.36379 0.41637 0.44701 Eigenvalues --- 0.46796 0.469211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D24 D30 D25 1 0.33893 -0.31501 -0.29837 -0.29207 -0.26490 D22 D28 D26 D23 D29 1 -0.24826 -0.24196 -0.21665 -0.20002 -0.19372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03876 -0.02194 -0.01803 0.00414 2 R2 -0.63909 -0.04880 -0.03120 0.00796 3 R3 0.00222 -0.00105 -0.00123 0.01067 4 R4 0.00218 0.00131 -0.00986 0.02079 5 R5 -0.03598 0.01947 -0.00137 0.02174 6 R6 0.00016 0.00171 0.00068 0.02190 7 R7 0.65864 0.33893 0.00377 0.02321 8 R8 -0.00137 0.00066 0.00074 0.02452 9 R9 -0.00067 -0.00296 -0.00414 0.02602 10 R10 -0.04370 -0.02176 -0.00149 0.02847 11 R11 -0.00086 0.00129 0.00301 0.02977 12 R12 -0.00132 -0.00401 -0.00075 0.03250 13 R13 0.03893 0.02750 -0.00299 0.03721 14 R14 0.00001 -0.00168 -0.00438 0.04242 15 R15 0.00217 -0.00023 0.00132 0.05897 16 R16 0.00222 0.00086 0.00172 0.06761 17 A1 0.08983 0.03136 0.00614 0.08557 18 A2 0.00008 0.02241 -0.00103 0.09596 19 A3 -0.00478 0.00173 -0.00241 0.10258 20 A4 -0.03239 0.02616 0.00415 0.11156 21 A5 0.00917 -0.09447 -0.00422 0.11544 22 A6 -0.01655 -0.00650 0.00030 0.12285 23 A7 -0.01838 0.01307 -0.00523 0.13441 24 A8 0.00915 0.00212 -0.00123 0.13818 25 A9 0.01019 -0.00983 0.00207 0.15840 26 A10 -0.07036 0.02900 -0.00023 0.15975 27 A11 -0.01115 -0.03069 -0.00330 0.17680 28 A12 0.00388 0.01696 -0.00381 0.21562 29 A13 0.02602 -0.01084 -0.00009 0.36028 30 A14 -0.00149 0.01571 -0.00017 0.36029 31 A15 0.01304 0.00809 0.00005 0.36029 32 A16 -0.07456 -0.04092 0.00029 0.36039 33 A17 0.00121 -0.03639 -0.00026 0.36057 34 A18 0.02041 -0.03561 -0.00036 0.36058 35 A19 0.00453 -0.00840 0.00036 0.36059 36 A20 -0.00343 0.03988 -0.00335 0.36075 37 A21 0.01122 0.00374 -0.00049 0.36368 38 A22 -0.00831 -0.01768 0.00193 0.36379 39 A23 0.00784 0.01717 -0.00169 0.41637 40 A24 0.00075 0.00283 -0.00018 0.44701 41 A25 0.09845 0.05860 0.00303 0.46796 42 A26 0.00861 0.04897 -0.00460 0.46921 43 A27 -0.02772 -0.02714 0.000001000.00000 44 A28 -0.00582 -0.02193 0.000001000.00000 45 A29 -0.00745 -0.00796 0.000001000.00000 46 A30 -0.01413 -0.01024 0.000001000.00000 47 D1 0.08456 -0.04935 0.000001000.00000 48 D2 0.07564 -0.09085 0.000001000.00000 49 D3 0.08212 -0.00997 0.000001000.00000 50 D4 0.07320 -0.05148 0.000001000.00000 51 D5 -0.00213 0.05637 0.000001000.00000 52 D6 -0.01104 0.01486 0.000001000.00000 53 D7 0.00799 -0.13501 0.000001000.00000 54 D8 0.03887 -0.06440 0.000001000.00000 55 D9 0.08829 -0.08673 0.000001000.00000 56 D10 -0.06670 -0.18313 0.000001000.00000 57 D11 -0.03582 -0.11252 0.000001000.00000 58 D12 0.01360 -0.13484 0.000001000.00000 59 D13 -0.03090 -0.08721 0.000001000.00000 60 D14 -0.00002 -0.01660 0.000001000.00000 61 D15 0.04939 -0.03892 0.000001000.00000 62 D16 0.06440 -0.07120 0.000001000.00000 63 D17 0.03291 -0.08204 0.000001000.00000 64 D18 -0.01785 -0.03372 0.000001000.00000 65 D19 0.07327 -0.02849 0.000001000.00000 66 D20 0.04178 -0.03932 0.000001000.00000 67 D21 -0.00898 0.00899 0.000001000.00000 68 D22 0.00530 -0.24826 0.000001000.00000 69 D23 0.05327 -0.20002 0.000001000.00000 70 D24 0.10284 -0.29837 0.000001000.00000 71 D25 -0.08380 -0.26490 0.000001000.00000 72 D26 -0.03582 -0.21665 0.000001000.00000 73 D27 0.01374 -0.31501 0.000001000.00000 74 D28 -0.03742 -0.24196 0.000001000.00000 75 D29 0.01055 -0.19372 0.000001000.00000 76 D30 0.06012 -0.29207 0.000001000.00000 77 D31 -0.06455 -0.05010 0.000001000.00000 78 D32 -0.06907 -0.08788 0.000001000.00000 79 D33 0.01474 0.04190 0.000001000.00000 80 D34 0.01022 0.00412 0.000001000.00000 81 D35 -0.04492 -0.12459 0.000001000.00000 82 D36 -0.04944 -0.16237 0.000001000.00000 83 D37 -0.07893 -0.16143 0.000001000.00000 84 D38 0.00590 -0.03562 0.000001000.00000 85 D39 -0.07045 -0.14489 0.000001000.00000 86 D40 -0.07413 -0.12296 0.000001000.00000 87 D41 0.01071 0.00286 0.000001000.00000 88 D42 -0.06565 -0.10642 0.000001000.00000 RFO step: Lambda0=2.021398149D-02 Lambda=-2.99516617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.09486135 RMS(Int)= 0.02046077 Iteration 2 RMS(Cart)= 0.01926519 RMS(Int)= 0.00146610 Iteration 3 RMS(Cart)= 0.00044984 RMS(Int)= 0.00140166 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00140166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61375 -0.00273 0.00000 -0.02740 -0.02704 2.58671 R2 6.14597 -0.00222 0.00000 -0.09378 -0.09390 6.05207 R3 2.02926 -0.00142 0.00000 -0.00334 -0.00334 2.02592 R4 2.02352 0.00137 0.00000 0.00395 0.00395 2.02747 R5 2.61382 0.00236 0.00000 0.01426 0.01562 2.62944 R6 2.03127 0.00170 0.00000 0.00446 0.00446 2.03573 R7 7.47984 -0.03487 0.00000 -0.20890 -0.21029 7.26955 R8 2.03028 -0.00131 0.00000 -0.00195 -0.00195 2.02833 R9 2.02121 0.00077 0.00000 -0.00116 -0.00116 2.02005 R10 2.62167 -0.00402 0.00000 -0.02538 -0.02370 2.59798 R11 2.02579 0.00084 0.00000 0.00297 0.00297 2.02876 R12 2.02931 -0.00169 0.00000 -0.00608 -0.00608 2.02323 R13 2.60856 -0.00016 0.00000 0.01947 0.02019 2.62875 R14 2.03495 0.00072 0.00000 0.00002 0.00002 2.03498 R15 2.02388 0.00125 0.00000 0.00169 0.00169 2.02557 R16 2.02938 -0.00119 0.00000 -0.00133 -0.00133 2.02805 A1 1.10700 -0.00355 0.00000 -0.01471 -0.01318 1.09382 A2 2.12011 0.00169 0.00000 0.02702 0.02534 2.14545 A3 2.12972 -0.00325 0.00000 -0.00756 -0.01105 2.11867 A4 2.29070 0.00463 0.00000 0.05730 0.05564 2.34634 A5 1.60469 -0.00295 0.00000 -0.10583 -0.10443 1.50026 A6 1.99257 0.00170 0.00000 0.00491 0.00598 1.99855 A7 2.23687 -0.00173 0.00000 0.00101 0.00323 2.24009 A8 2.01151 0.00242 0.00000 0.01156 0.01039 2.02190 A9 2.02491 -0.00079 0.00000 -0.01106 -0.01210 2.01281 A10 0.85832 0.00229 0.00000 0.03588 0.03739 0.89571 A11 2.07727 -0.00060 0.00000 -0.03322 -0.03451 2.04276 A12 2.17231 -0.00181 0.00000 0.00875 0.00843 2.18074 A13 2.26596 0.00041 0.00000 -0.00659 -0.00620 2.25976 A14 1.71736 -0.00231 0.00000 0.00962 0.00908 1.72645 A15 2.02533 0.00216 0.00000 0.01698 0.01672 2.04205 A16 0.87676 0.00145 0.00000 -0.01024 -0.00577 0.87099 A17 1.63236 -0.00170 0.00000 -0.04402 -0.04825 1.58411 A18 2.40549 -0.00219 0.00000 -0.05294 -0.05371 2.35178 A19 2.10883 -0.00165 0.00000 -0.01608 -0.01870 2.09014 A20 2.11976 -0.00017 0.00000 0.04304 0.04144 2.16120 A21 2.02801 0.00217 0.00000 0.00671 0.00019 2.02821 A22 2.23731 -0.00243 0.00000 -0.02864 -0.02781 2.20949 A23 2.01747 0.00074 0.00000 0.01619 0.01589 2.03336 A24 2.02601 0.00150 0.00000 0.01202 0.01150 2.03751 A25 0.97608 -0.00179 0.00000 -0.00253 -0.00191 0.97417 A26 1.74812 -0.00106 0.00000 0.03683 0.03788 1.78600 A27 2.29723 0.00042 0.00000 -0.01456 -0.01589 2.28135 A28 2.10044 0.00139 0.00000 -0.00514 -0.00514 2.09530 A29 2.07841 -0.00012 0.00000 0.00030 -0.00025 2.07816 A30 2.02901 0.00009 0.00000 -0.00760 -0.00764 2.02136 D1 1.05116 -0.00421 0.00000 -0.11485 -0.11331 0.93785 D2 -1.93227 -0.00343 0.00000 -0.12608 -0.12499 -2.05725 D3 -3.06908 -0.00046 0.00000 -0.05785 -0.05668 -3.12576 D4 0.23069 0.00032 0.00000 -0.06908 -0.06836 0.16233 D5 -0.24817 0.00038 0.00000 0.03629 0.03577 -0.21240 D6 3.05159 0.00116 0.00000 0.02506 0.02409 3.07569 D7 3.00443 0.00266 0.00000 -0.10591 -0.10668 2.89775 D8 0.91183 -0.00008 0.00000 -0.07516 -0.07552 0.83631 D9 -1.52287 0.00087 0.00000 -0.09985 -0.10017 -1.62304 D10 1.08904 0.00405 0.00000 -0.11884 -0.11983 0.96921 D11 -1.00356 0.00131 0.00000 -0.08809 -0.08868 -1.09224 D12 2.84492 0.00226 0.00000 -0.11278 -0.11333 2.73160 D13 -1.09378 0.00172 0.00000 -0.04787 -0.04664 -1.14041 D14 3.09681 -0.00102 0.00000 -0.01712 -0.01548 3.08133 D15 0.66210 -0.00007 0.00000 -0.04181 -0.04013 0.62197 D16 -1.02633 0.00206 0.00000 -0.02977 -0.02964 -1.05597 D17 -3.10774 0.00076 0.00000 -0.04902 -0.04921 3.12624 D18 0.17745 0.00273 0.00000 0.01446 0.01460 0.19205 D19 1.95606 0.00152 0.00000 -0.01672 -0.01630 1.93977 D20 -0.12534 0.00022 0.00000 -0.03597 -0.03586 -0.16120 D21 -3.12334 0.00219 0.00000 0.02750 0.02795 -3.09539 D22 2.91063 0.00234 0.00000 -0.20587 -0.20528 2.70535 D23 -1.13729 0.00089 0.00000 -0.17846 -0.17831 -1.31560 D24 1.24715 -0.00048 0.00000 -0.30557 -0.30386 0.94329 D25 -1.68727 0.00281 0.00000 -0.22452 -0.22450 -1.91177 D26 0.54800 0.00135 0.00000 -0.19711 -0.19754 0.35046 D27 2.93243 -0.00002 0.00000 -0.32423 -0.32308 2.60936 D28 0.66037 0.00377 0.00000 -0.19050 -0.19091 0.46947 D29 2.89564 0.00232 0.00000 -0.16309 -0.16394 2.73170 D30 -1.00311 0.00095 0.00000 -0.29020 -0.28949 -1.29259 D31 1.02909 -0.00228 0.00000 -0.07228 -0.07262 0.95646 D32 -2.03449 0.00059 0.00000 -0.06614 -0.06689 -2.10137 D33 -0.12650 -0.00288 0.00000 -0.00795 -0.00839 -0.13489 D34 3.09312 0.00000 0.00000 -0.00182 -0.00266 3.09046 D35 -3.01306 -0.00488 0.00000 -0.16751 -0.16817 3.10196 D36 0.20656 -0.00200 0.00000 -0.16138 -0.16243 0.04412 D37 -1.27428 0.00647 0.00000 -0.05553 -0.05772 -1.33200 D38 0.14674 0.00268 0.00000 -0.00203 -0.00280 0.14394 D39 2.86607 0.00631 0.00000 -0.03694 -0.03785 2.82821 D40 1.78897 0.00355 0.00000 -0.06154 -0.06331 1.72567 D41 -3.07320 -0.00024 0.00000 -0.00804 -0.00839 -3.08158 D42 -0.35387 0.00339 0.00000 -0.04295 -0.04344 -0.39731 Item Value Threshold Converged? Maximum Force 0.034872 0.000450 NO RMS Force 0.004348 0.000300 NO Maximum Displacement 0.356586 0.001800 NO RMS Displacement 0.099719 0.001200 NO Predicted change in Energy=-3.631956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443238 0.687785 0.274959 2 6 0 -0.732167 1.032087 -0.842864 3 6 0 -0.306649 0.210755 -1.882313 4 6 0 0.569241 0.004102 1.857822 5 6 0 0.565251 -0.976110 0.893863 6 6 0 1.244775 -0.948611 -0.319633 7 1 0 -1.739199 1.399982 1.019619 8 1 0 -0.347148 2.037990 -0.863218 9 1 0 -0.086341 -1.816133 1.065393 10 1 0 1.948745 -0.166313 -0.523033 11 1 0 1.401615 -1.868100 -0.850387 12 1 0 -1.917287 -0.270708 0.362509 13 1 0 0.231943 0.678257 -2.684454 14 1 0 -0.623880 -0.798685 -2.034240 15 1 0 1.233950 0.841811 1.763143 16 1 0 0.000436 -0.048166 2.763366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368830 0.000000 3 C 2.484595 1.391439 0.000000 4 C 2.650084 3.169245 3.846881 0.000000 5 C 2.680600 2.955058 3.142612 1.374791 0.000000 6 C 3.202616 2.846969 2.488577 2.470895 1.391072 7 H 1.072071 2.149024 3.447850 2.824882 3.312419 8 H 2.078440 1.077263 2.092601 3.518596 3.606190 9 H 2.955598 3.488680 3.584101 2.090691 1.076863 10 H 3.587732 2.953937 2.660193 2.756908 2.139491 11 H 3.986495 3.600579 2.881784 3.395937 2.130155 12 H 1.072892 2.134177 2.804494 2.914498 2.634943 13 H 3.400654 2.108591 1.073345 4.604402 3.956308 14 H 2.865892 2.186967 1.068965 4.149234 3.165327 15 H 3.066879 3.270030 4.007621 1.073572 2.123121 16 H 2.969509 3.835173 4.663011 1.070646 2.162207 6 7 8 9 10 6 C 0.000000 7 H 4.026611 0.000000 8 H 3.427753 2.426919 0.000000 9 H 2.107786 3.616273 4.317618 0.000000 10 H 1.071884 4.293482 3.200906 3.063753 0.000000 11 H 1.073200 4.903265 4.279706 2.426300 1.817304 12 H 3.305073 1.804083 3.049235 2.496947 3.967529 13 H 3.043830 4.257516 2.345447 4.514935 2.886598 14 H 2.540517 3.924809 3.081330 3.306338 3.049925 15 H 2.746577 3.115124 3.290667 3.048720 2.598816 16 H 3.444426 2.857292 4.198211 2.452825 3.822341 11 12 13 14 15 11 H 0.000000 12 H 3.877872 0.000000 13 H 3.349010 3.847559 0.000000 14 H 2.578331 2.774178 1.826627 0.000000 15 H 3.768591 3.623502 4.562005 4.534631 0.000000 16 H 4.281902 3.080795 5.500912 4.895924 1.820457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582289 -1.451664 -0.390725 2 6 0 -1.361916 -0.577873 0.318054 3 6 0 -1.783119 0.696466 -0.049028 4 6 0 1.806189 -0.614392 0.394827 5 6 0 1.331369 0.425318 -0.369108 6 6 0 0.568741 1.500353 0.075617 7 1 0 -0.320201 -2.425562 -0.027175 8 1 0 -1.575403 -0.858362 1.336015 9 1 0 1.507466 0.361966 -1.429585 10 1 0 0.406936 1.645970 1.125165 11 1 0 0.504001 2.381301 -0.533889 12 1 0 -0.364363 -1.290607 -1.428832 13 1 0 -2.408152 1.223107 0.646711 14 1 0 -1.686856 1.114886 -1.027979 15 1 0 1.701204 -0.582200 1.462769 16 1 0 2.361513 -1.439743 -0.001018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6609581 2.9809267 2.0845795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5393334288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000739 0.003153 -0.006961 Ang= 0.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724047. 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) = -231.570129161 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004908390 0.001778908 -0.002091072 2 6 -0.013342152 0.010056340 0.007668467 3 6 0.019257898 -0.015378468 0.034190618 4 6 -0.012516523 -0.001463397 -0.035613044 5 6 0.006798012 -0.004467562 0.015419785 6 6 0.000068302 0.012786879 -0.011973250 7 1 0.000387156 0.004199401 -0.004201272 8 1 -0.001654795 0.000903827 -0.001833311 9 1 0.002186017 -0.001754878 0.001025821 10 1 0.004516609 -0.002362758 0.003619124 11 1 -0.003565548 0.001808731 -0.003339559 12 1 0.001742720 -0.000584831 -0.000727693 13 1 0.004651235 -0.005325944 0.000248267 14 1 -0.011818548 0.003743940 -0.001989391 15 1 -0.001357746 0.001342708 -0.000273717 16 1 -0.000261027 -0.005282897 -0.000129775 ------------------------------------------------------------------- Cartesian Forces: Max 0.035613044 RMS 0.009730388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029612301 RMS 0.005093129 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 --- -0.00582 0.01051 0.01066 0.02099 0.02181 Eigenvalues --- 0.02273 0.02407 0.02539 0.02658 0.02871 Eigenvalues --- 0.03005 0.03250 0.03831 0.04402 0.05773 Eigenvalues --- 0.06786 0.08254 0.09471 0.10295 0.11459 Eigenvalues --- 0.11805 0.12365 0.13326 0.13936 0.15870 Eigenvalues --- 0.15965 0.17914 0.21594 0.36028 0.36029 Eigenvalues --- 0.36029 0.36039 0.36057 0.36058 0.36059 Eigenvalues --- 0.36077 0.36368 0.36380 0.41457 0.44492 Eigenvalues --- 0.46799 0.469961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D24 D22 D27 D25 D23 1 0.31687 0.28148 0.27582 0.24042 0.23583 D30 D28 D26 D37 R7 1 0.23274 0.19735 0.19478 0.19338 -0.19003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04078 0.04483 0.00733 -0.00582 2 R2 -0.63409 0.05127 -0.01794 0.01051 3 R3 0.00227 0.00021 -0.02331 0.01066 4 R4 0.00194 0.00081 -0.00861 0.02099 5 R5 -0.03174 -0.03434 0.00030 0.02181 6 R6 -0.00002 -0.00072 0.00431 0.02273 7 R7 0.66272 -0.19003 -0.00150 0.02407 8 R8 -0.00134 -0.00142 0.00113 0.02539 9 R9 -0.00071 0.00302 -0.00240 0.02658 10 R10 -0.04641 0.03633 0.00002 0.02871 11 R11 -0.00103 -0.00107 0.00351 0.03005 12 R12 -0.00114 0.00141 -0.00074 0.03250 13 R13 0.03480 -0.04435 0.00380 0.03831 14 R14 0.00000 0.00174 -0.00621 0.04402 15 R15 0.00201 0.00014 -0.00043 0.05773 16 R16 0.00220 -0.00092 0.00412 0.06786 17 A1 0.08513 0.01782 0.00648 0.08254 18 A2 0.00219 -0.03639 0.00163 0.09471 19 A3 0.00009 0.01777 -0.00030 0.10295 20 A4 -0.03319 -0.04482 0.00330 0.11459 21 A5 0.00926 0.08905 0.00722 0.11805 22 A6 -0.01745 0.00236 0.00024 0.12365 23 A7 -0.02474 0.01665 -0.00065 0.13326 24 A8 0.01149 -0.01543 -0.00044 0.13936 25 A9 0.01399 -0.00424 0.00007 0.15870 26 A10 -0.06907 -0.09814 -0.00052 0.15965 27 A11 -0.00967 0.03539 -0.02169 0.17914 28 A12 0.00522 0.00114 -0.01226 0.21594 29 A13 0.02392 0.02745 0.00006 0.36028 30 A14 -0.00364 -0.04534 -0.00038 0.36029 31 A15 0.01326 -0.00675 0.00056 0.36029 32 A16 -0.07801 0.06893 0.00004 0.36039 33 A17 0.00493 0.04012 -0.00036 0.36057 34 A18 0.02751 0.02182 -0.00040 0.36058 35 A19 0.00155 0.03028 -0.00004 0.36059 36 A20 -0.01027 -0.05087 -0.00022 0.36077 37 A21 0.01292 0.00670 -0.00005 0.36368 38 A22 0.00264 0.03782 0.00035 0.36380 39 A23 0.00214 -0.02916 -0.00102 0.41457 40 A24 -0.00447 -0.01066 0.00112 0.44492 41 A25 0.09669 -0.09563 0.00692 0.46799 42 A26 0.01047 -0.08376 0.01995 0.46996 43 A27 -0.02838 0.03787 0.000001000.00000 44 A28 -0.00681 0.04454 0.000001000.00000 45 A29 -0.00782 0.01814 0.000001000.00000 46 A30 -0.01389 0.01511 0.000001000.00000 47 D1 0.08619 0.08078 0.000001000.00000 48 D2 0.07815 0.10771 0.000001000.00000 49 D3 0.08179 0.04015 0.000001000.00000 50 D4 0.07375 0.06708 0.000001000.00000 51 D5 -0.00365 -0.04865 0.000001000.00000 52 D6 -0.01170 -0.02173 0.000001000.00000 53 D7 0.02088 0.15724 0.000001000.00000 54 D8 0.04711 0.03744 0.000001000.00000 55 D9 0.09668 0.09190 0.000001000.00000 56 D10 -0.06102 0.18514 0.000001000.00000 57 D11 -0.03479 0.06534 0.000001000.00000 58 D12 0.01478 0.11980 0.000001000.00000 59 D13 -0.02852 0.10624 0.000001000.00000 60 D14 -0.00229 -0.01356 0.000001000.00000 61 D15 0.04728 0.04090 0.000001000.00000 62 D16 0.06397 0.09554 0.000001000.00000 63 D17 0.03556 0.09448 0.000001000.00000 64 D18 -0.01698 -0.07809 0.000001000.00000 65 D19 0.07182 0.06793 0.000001000.00000 66 D20 0.04341 0.06687 0.000001000.00000 67 D21 -0.00913 -0.10570 0.000001000.00000 68 D22 0.00726 0.28148 0.000001000.00000 69 D23 0.05723 0.23583 0.000001000.00000 70 D24 0.10762 0.31687 0.000001000.00000 71 D25 -0.07632 0.24042 0.000001000.00000 72 D26 -0.02635 0.19478 0.000001000.00000 73 D27 0.02404 0.27582 0.000001000.00000 74 D28 -0.03263 0.19735 0.000001000.00000 75 D29 0.01733 0.15170 0.000001000.00000 76 D30 0.06772 0.23274 0.000001000.00000 77 D31 -0.06414 0.08326 0.000001000.00000 78 D32 -0.06839 0.11372 0.000001000.00000 79 D33 0.01384 -0.02169 0.000001000.00000 80 D34 0.00959 0.00877 0.000001000.00000 81 D35 -0.04141 0.15870 0.000001000.00000 82 D36 -0.04566 0.18916 0.000001000.00000 83 D37 -0.07691 0.19338 0.000001000.00000 84 D38 0.00491 -0.01602 0.000001000.00000 85 D39 -0.06820 0.17743 0.000001000.00000 86 D40 -0.07237 0.16208 0.000001000.00000 87 D41 0.00945 -0.04731 0.000001000.00000 88 D42 -0.06365 0.14613 0.000001000.00000 RFO step: Lambda0=4.977028153D-03 Lambda=-2.93752317D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.06932991 RMS(Int)= 0.00565888 Iteration 2 RMS(Cart)= 0.00728050 RMS(Int)= 0.00099478 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00099475 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58671 -0.01289 0.00000 -0.03262 -0.03241 2.55430 R2 6.05207 0.00175 0.00000 -0.03803 -0.03802 6.01405 R3 2.02592 -0.00024 0.00000 -0.00031 -0.00031 2.02561 R4 2.02747 -0.00031 0.00000 -0.00060 -0.00060 2.02688 R5 2.62944 0.00882 0.00000 0.01791 0.01851 2.64795 R6 2.03573 0.00029 0.00000 0.00057 0.00057 2.03630 R7 7.26955 -0.02961 0.00000 -0.24973 -0.25051 7.01904 R8 2.02833 -0.00017 0.00000 0.00013 0.00013 2.02846 R9 2.02005 0.00025 0.00000 -0.00061 -0.00061 2.01944 R10 2.59798 -0.00967 0.00000 -0.02468 -0.02384 2.57413 R11 2.02876 0.00023 0.00000 0.00087 0.00087 2.02963 R12 2.02323 0.00029 0.00000 0.00033 0.00033 2.02356 R13 2.62875 0.00854 0.00000 0.02215 0.02257 2.65132 R14 2.03498 0.00021 0.00000 -0.00015 -0.00015 2.03483 R15 2.02557 0.00056 0.00000 0.00054 0.00054 2.02611 R16 2.02805 -0.00042 0.00000 -0.00028 -0.00028 2.02778 A1 1.09382 -0.00808 0.00000 -0.05210 -0.05014 1.04368 A2 2.14545 0.00449 0.00000 0.02467 0.02464 2.17009 A3 2.11867 -0.00458 0.00000 -0.01778 -0.01993 2.09874 A4 2.34634 0.00564 0.00000 0.04282 0.04198 2.38832 A5 1.50026 -0.00046 0.00000 -0.03842 -0.03848 1.46178 A6 1.99855 0.00035 0.00000 0.00427 0.00472 2.00327 A7 2.24009 -0.00778 0.00000 -0.02919 -0.02798 2.21211 A8 2.02190 0.00451 0.00000 0.01761 0.01700 2.03890 A9 2.01281 0.00307 0.00000 0.00976 0.00908 2.02189 A10 0.89571 0.01011 0.00000 0.07198 0.07295 0.96866 A11 2.04276 -0.00459 0.00000 -0.01916 -0.01983 2.02292 A12 2.18074 0.00122 0.00000 -0.00744 -0.01177 2.16898 A13 2.25976 -0.00320 0.00000 -0.01874 -0.01972 2.24004 A14 1.72645 -0.00073 0.00000 0.02763 0.03020 1.75665 A15 2.04205 0.00202 0.00000 0.00550 0.00390 2.04595 A16 0.87099 -0.00500 0.00000 -0.03082 -0.02886 0.84213 A17 1.58411 -0.00087 0.00000 -0.01907 -0.02038 1.56373 A18 2.35178 0.00333 0.00000 -0.00629 -0.00579 2.34599 A19 2.09014 -0.00419 0.00000 -0.02278 -0.02352 2.06662 A20 2.16120 0.00454 0.00000 0.03186 0.03087 2.19206 A21 2.02821 -0.00027 0.00000 -0.00357 -0.00394 2.02427 A22 2.20949 -0.00576 0.00000 -0.03140 -0.03093 2.17856 A23 2.03336 0.00323 0.00000 0.01767 0.01751 2.05087 A24 2.03751 0.00236 0.00000 0.01272 0.01235 2.04985 A25 0.97417 0.00545 0.00000 0.02510 0.02593 1.00010 A26 1.78600 0.00130 0.00000 0.04101 0.04263 1.82863 A27 2.28135 -0.00356 0.00000 -0.01555 -0.01686 2.26449 A28 2.09530 0.00188 0.00000 -0.01580 -0.01710 2.07819 A29 2.07816 -0.00414 0.00000 -0.00862 -0.00931 2.06885 A30 2.02136 0.00105 0.00000 -0.00565 -0.00640 2.01496 D1 0.93785 -0.00446 0.00000 -0.08608 -0.08574 0.85211 D2 -2.05725 -0.00316 0.00000 -0.07157 -0.07132 -2.12858 D3 -3.12576 -0.00179 0.00000 -0.06043 -0.05998 3.09745 D4 0.16233 -0.00049 0.00000 -0.04592 -0.04556 0.11677 D5 -0.21240 -0.00038 0.00000 0.00123 0.00026 -0.21214 D6 3.07569 0.00092 0.00000 0.01574 0.01468 3.09036 D7 2.89775 0.00247 0.00000 -0.06100 -0.06121 2.83654 D8 0.83631 0.00167 0.00000 -0.01213 -0.01269 0.82362 D9 -1.62304 0.00252 0.00000 -0.04638 -0.04686 -1.66991 D10 0.96921 0.00407 0.00000 -0.04345 -0.04338 0.92583 D11 -1.09224 0.00327 0.00000 0.00542 0.00514 -1.08710 D12 2.73160 0.00412 0.00000 -0.02883 -0.02903 2.70256 D13 -1.14041 0.00122 0.00000 -0.02911 -0.02776 -1.16817 D14 3.08133 0.00041 0.00000 0.01976 0.02076 3.10209 D15 0.62197 0.00126 0.00000 -0.01449 -0.01341 0.60856 D16 -1.05597 -0.00087 0.00000 -0.02850 -0.02843 -1.08440 D17 3.12624 -0.00087 0.00000 -0.02523 -0.02541 3.10083 D18 0.19205 0.00679 0.00000 0.09681 0.09602 0.28807 D19 1.93977 -0.00206 0.00000 -0.04237 -0.04213 1.89764 D20 -0.16120 -0.00205 0.00000 -0.03911 -0.03911 -0.20032 D21 -3.09539 0.00560 0.00000 0.08294 0.08232 -3.01307 D22 2.70535 0.00310 0.00000 -0.10616 -0.10438 2.60097 D23 -1.31560 0.00127 0.00000 -0.09814 -0.09609 -1.41170 D24 0.94329 0.00248 0.00000 -0.13389 -0.13264 0.81065 D25 -1.91177 0.00621 0.00000 -0.06696 -0.06700 -1.97877 D26 0.35046 0.00438 0.00000 -0.05894 -0.05871 0.29175 D27 2.60936 0.00559 0.00000 -0.09468 -0.09526 2.51410 D28 0.46947 0.00513 0.00000 -0.04057 -0.04102 0.42845 D29 2.73170 0.00330 0.00000 -0.03255 -0.03273 2.69897 D30 -1.29259 0.00451 0.00000 -0.06829 -0.06928 -1.36187 D31 0.95646 -0.00434 0.00000 -0.06171 -0.06198 0.89448 D32 -2.10137 -0.00206 0.00000 -0.04762 -0.04822 -2.14959 D33 -0.13489 -0.00268 0.00000 -0.02439 -0.02530 -0.16019 D34 3.09046 -0.00040 0.00000 -0.01030 -0.01154 3.07892 D35 3.10196 -0.00376 0.00000 -0.09602 -0.09596 3.00600 D36 0.04412 -0.00148 0.00000 -0.08193 -0.08220 -0.03808 D37 -1.33200 0.00095 0.00000 -0.03874 -0.04032 -1.37232 D38 0.14394 0.00487 0.00000 0.04534 0.04433 0.18827 D39 2.82821 0.00217 0.00000 -0.02940 -0.03005 2.79816 D40 1.72567 -0.00130 0.00000 -0.05265 -0.05386 1.67181 D41 -3.08158 0.00262 0.00000 0.03142 0.03080 -3.05079 D42 -0.39731 -0.00008 0.00000 -0.04332 -0.04358 -0.44089 Item Value Threshold Converged? Maximum Force 0.029612 0.000450 NO RMS Force 0.005093 0.000300 NO Maximum Displacement 0.213943 0.001800 NO RMS Displacement 0.072852 0.001200 NO Predicted change in Energy=-1.042030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499680 0.685619 0.256110 2 6 0 -0.735493 1.031131 -0.803923 3 6 0 -0.217948 0.169786 -1.780496 4 6 0 0.619640 -0.002570 1.834040 5 6 0 0.540476 -0.966042 0.874370 6 6 0 1.181477 -0.909588 -0.372379 7 1 0 -1.843671 1.373062 1.003154 8 1 0 -0.370542 2.044668 -0.830422 9 1 0 -0.130259 -1.789732 1.050767 10 1 0 1.917546 -0.149535 -0.545793 11 1 0 1.324735 -1.823020 -0.916953 12 1 0 -1.930714 -0.294781 0.314794 13 1 0 0.337484 0.637155 -2.571240 14 1 0 -0.566295 -0.826135 -1.950182 15 1 0 1.326631 0.794839 1.700439 16 1 0 0.046659 0.025086 2.738245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351677 0.000000 3 C 2.461033 1.401237 0.000000 4 C 2.730382 3.140665 3.714314 0.000000 5 C 2.696751 2.904043 2.985569 1.362173 0.000000 6 C 3.182498 2.761774 2.259697 2.450843 1.403016 7 H 1.071906 2.147208 3.440866 2.941197 3.342477 8 H 2.074251 1.077565 2.107394 3.502999 3.577798 9 H 2.938394 3.429789 3.444335 2.090410 1.076785 10 H 3.608042 2.915343 2.487326 2.714731 2.140063 11 H 3.955587 3.521860 2.663992 3.373302 2.135020 12 H 1.072576 2.106686 2.745839 2.982919 2.621163 13 H 3.372155 2.104734 1.073412 4.460421 3.805742 14 H 2.832725 2.189058 1.068643 4.050314 3.036874 15 H 3.175855 3.252695 3.859187 1.074033 2.097888 16 H 2.998076 3.764418 4.528794 1.070821 2.167999 6 7 8 9 10 6 C 0.000000 7 H 4.031639 0.000000 8 H 3.368411 2.446051 0.000000 9 H 2.126182 3.597405 4.277760 0.000000 10 H 1.072171 4.343305 3.182906 3.071279 0.000000 11 H 1.073052 4.892909 4.223797 2.447455 1.813763 12 H 3.245910 1.806411 3.036228 2.453197 3.945988 13 H 2.817752 4.251505 2.347944 4.384916 2.686617 14 H 2.356084 3.897480 3.087667 3.181877 2.932501 15 H 2.687512 3.297176 3.293589 3.037204 2.507306 16 H 3.440554 2.898436 4.121668 2.484441 3.783598 11 12 13 14 15 11 H 0.000000 12 H 3.801403 0.000000 13 H 3.124706 3.787139 0.000000 14 H 2.374307 2.697053 1.828591 0.000000 15 H 3.701882 3.703726 4.387541 4.420154 0.000000 16 H 4.290623 3.144111 5.352554 4.804335 1.818760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660928 -1.466529 -0.399110 2 6 0 -1.343286 -0.560887 0.336574 3 6 0 -1.631333 0.763164 -0.020333 4 6 0 1.796101 -0.599662 0.417306 5 6 0 1.305721 0.378662 -0.393819 6 6 0 0.518439 1.456986 0.037293 7 1 0 -0.428746 -2.460305 -0.071263 8 1 0 -1.571271 -0.833412 1.353875 9 1 0 1.461552 0.270411 -1.453755 10 1 0 0.415399 1.639195 1.088832 11 1 0 0.450297 2.324967 -0.589929 12 1 0 -0.445904 -1.272088 -1.431765 13 1 0 -2.221099 1.320554 0.682310 14 1 0 -1.566028 1.145870 -1.015958 15 1 0 1.700628 -0.477798 1.480123 16 1 0 2.296895 -1.487792 0.090063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6554139 3.1359832 2.1727977 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9465903666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.007518 -0.004452 0.010881 Ang= 1.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724174. 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) = -231.584640639 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195609 0.003560996 -0.013327364 2 6 -0.024567258 0.018363689 0.018944318 3 6 0.033084491 -0.033116371 0.035157406 4 6 -0.003472314 -0.009381449 -0.031914031 5 6 0.000325277 0.003445757 0.034490315 6 6 -0.003203587 0.024260644 -0.036768208 7 1 0.002252892 0.004408792 -0.003316637 8 1 -0.000711004 0.000050730 -0.001615683 9 1 0.001056373 -0.000610032 -0.000578179 10 1 0.008353038 -0.004836256 0.006227652 11 1 -0.000085485 0.000649933 -0.001687747 12 1 0.000992702 -0.000960321 0.001592597 13 1 0.005532532 -0.007355469 -0.000566640 14 1 -0.017237900 0.006175082 -0.007737662 15 1 -0.002716659 0.003502910 0.000477521 16 1 0.000592511 -0.008158634 0.000622343 ------------------------------------------------------------------- Cartesian Forces: Max 0.036768208 RMS 0.014387265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027089187 RMS 0.008535340 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06213 0.00507 0.01052 0.02063 0.02188 Eigenvalues --- 0.02326 0.02479 0.02596 0.02697 0.02806 Eigenvalues --- 0.03059 0.03434 0.03805 0.04861 0.06112 Eigenvalues --- 0.06720 0.08221 0.09393 0.10045 0.11657 Eigenvalues --- 0.11716 0.12275 0.13347 0.14096 0.15833 Eigenvalues --- 0.15941 0.17815 0.21564 0.36028 0.36029 Eigenvalues --- 0.36029 0.36039 0.36057 0.36059 0.36059 Eigenvalues --- 0.36077 0.36368 0.36380 0.41219 0.44253 Eigenvalues --- 0.46273 0.467561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D22 A10 D18 D35 1 0.25729 0.22769 -0.20716 -0.20596 0.20303 D40 D36 D37 D24 D21 1 0.20145 0.19719 0.19706 0.19499 -0.18933 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04144 0.08308 -0.04906 -0.06213 2 R2 -0.63108 0.09762 -0.03077 0.00507 3 R3 0.00217 0.00061 0.00052 0.01052 4 R4 0.00185 -0.00306 -0.00318 0.02063 5 R5 -0.02805 -0.09648 0.00090 0.02188 6 R6 -0.00004 0.00093 -0.00085 0.02326 7 R7 0.66387 0.25729 -0.00108 0.02479 8 R8 -0.00141 -0.00134 0.00207 0.02596 9 R9 -0.00082 -0.00298 -0.00144 0.02697 10 R10 -0.04697 0.06626 -0.00226 0.02806 11 R11 -0.00112 -0.00386 0.00359 0.03059 12 R12 -0.00125 0.00122 -0.00553 0.03434 13 R13 0.02995 -0.11448 0.00215 0.03805 14 R14 0.00001 0.00261 0.00044 0.04861 15 R15 0.00187 -0.00477 0.00139 0.06112 16 R16 0.00211 -0.00275 0.00355 0.06720 17 A1 0.08292 0.17374 0.00540 0.08221 18 A2 0.00342 -0.07881 0.00162 0.09393 19 A3 0.00279 0.04839 -0.00037 0.10045 20 A4 -0.03451 -0.07049 0.00836 0.11657 21 A5 0.00869 0.02856 0.00356 0.11716 22 A6 -0.01710 0.00793 -0.00039 0.12275 23 A7 -0.02656 0.07335 0.00017 0.13347 24 A8 0.01263 -0.04658 0.00058 0.14096 25 A9 0.01472 -0.02393 -0.00032 0.15833 26 A10 -0.07159 -0.20716 -0.00123 0.15941 27 A11 -0.00959 0.05761 -0.03449 0.17815 28 A12 0.01031 0.02379 -0.00840 0.21564 29 A13 0.02578 0.06956 0.00028 0.36028 30 A14 -0.00951 -0.09533 0.00045 0.36029 31 A15 0.01490 0.00646 0.00071 0.36029 32 A16 -0.07755 0.16707 0.00111 0.36039 33 A17 0.00381 0.01643 -0.00021 0.36057 34 A18 0.03055 -0.03713 0.00016 0.36059 35 A19 0.00009 0.05595 0.00012 0.36059 36 A20 -0.01229 -0.08161 -0.00077 0.36077 37 A21 0.01327 0.02190 -0.00015 0.36368 38 A22 0.01293 0.05657 -0.00014 0.36380 39 A23 -0.00333 -0.04220 0.00988 0.41219 40 A24 -0.00930 -0.01382 0.00096 0.44253 41 A25 0.09114 -0.14224 0.03782 0.46273 42 A26 0.01530 -0.12138 0.00782 0.46756 43 A27 -0.02944 0.05977 0.000001000.00000 44 A28 -0.00993 0.04882 0.000001000.00000 45 A29 -0.00609 0.04894 0.000001000.00000 46 A30 -0.01506 0.02466 0.000001000.00000 47 D1 0.08936 0.13619 0.000001000.00000 48 D2 0.08147 0.11748 0.000001000.00000 49 D3 0.08025 0.13645 0.000001000.00000 50 D4 0.07236 0.11774 0.000001000.00000 51 D5 -0.00318 -0.03141 0.000001000.00000 52 D6 -0.01107 -0.05012 0.000001000.00000 53 D7 0.02995 0.13923 0.000001000.00000 54 D8 0.05181 0.00842 0.000001000.00000 55 D9 0.10090 0.07653 0.000001000.00000 56 D10 -0.06014 0.07829 0.000001000.00000 57 D11 -0.03828 -0.05251 0.000001000.00000 58 D12 0.01081 0.01560 0.000001000.00000 59 D13 -0.02706 0.06717 0.000001000.00000 60 D14 -0.00520 -0.06364 0.000001000.00000 61 D15 0.04389 0.00447 0.000001000.00000 62 D16 0.06506 0.12690 0.000001000.00000 63 D17 0.04018 0.10481 0.000001000.00000 64 D18 -0.01722 -0.20596 0.000001000.00000 65 D19 0.07276 0.14352 0.000001000.00000 66 D20 0.04788 0.12143 0.000001000.00000 67 D21 -0.00952 -0.18933 0.000001000.00000 68 D22 0.00005 0.22769 0.000001000.00000 69 D23 0.05470 0.16758 0.000001000.00000 70 D24 0.10294 0.19499 0.000001000.00000 71 D25 -0.07913 0.12136 0.000001000.00000 72 D26 -0.02448 0.06125 0.000001000.00000 73 D27 0.02375 0.08866 0.000001000.00000 74 D28 -0.03686 0.08056 0.000001000.00000 75 D29 0.01779 0.02045 0.000001000.00000 76 D30 0.06602 0.04786 0.000001000.00000 77 D31 -0.06889 0.15417 0.000001000.00000 78 D32 -0.07217 0.14833 0.000001000.00000 79 D33 0.01205 0.01146 0.000001000.00000 80 D34 0.00877 0.00562 0.000001000.00000 81 D35 -0.04261 0.20303 0.000001000.00000 82 D36 -0.04589 0.19719 0.000001000.00000 83 D37 -0.07603 0.19706 0.000001000.00000 84 D38 0.00179 -0.07416 0.000001000.00000 85 D39 -0.06548 0.18045 0.000001000.00000 86 D40 -0.07245 0.20145 0.000001000.00000 87 D41 0.00537 -0.06977 0.000001000.00000 88 D42 -0.06190 0.18484 0.000001000.00000 RFO step: Lambda0=2.700535671D-02 Lambda=-3.48828640D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.08306235 RMS(Int)= 0.00732100 Iteration 2 RMS(Cart)= 0.01011963 RMS(Int)= 0.00118698 Iteration 3 RMS(Cart)= 0.00002523 RMS(Int)= 0.00118690 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55430 -0.02114 0.00000 0.01257 0.01242 2.56672 R2 6.01405 0.00252 0.00000 0.04288 0.04353 6.05758 R3 2.02561 -0.00021 0.00000 -0.00004 -0.00004 2.02557 R4 2.02688 0.00057 0.00000 0.00021 0.00021 2.02708 R5 2.64795 0.02438 0.00000 -0.01354 -0.01249 2.63546 R6 2.03630 -0.00015 0.00000 -0.00020 -0.00020 2.03610 R7 7.01904 -0.02697 0.00000 -0.26312 -0.26475 6.75429 R8 2.02846 0.00008 0.00000 -0.00099 -0.00099 2.02747 R9 2.01944 0.00109 0.00000 0.00197 0.00197 2.02141 R10 2.57413 -0.01637 0.00000 0.01027 0.01190 2.58604 R11 2.02963 0.00075 0.00000 -0.00026 -0.00026 2.02937 R12 2.02356 0.00000 0.00000 0.00133 0.00133 2.02489 R13 2.65132 0.02709 0.00000 -0.01855 -0.01836 2.63295 R14 2.03483 -0.00029 0.00000 0.00122 0.00122 2.03604 R15 2.02611 0.00130 0.00000 0.00051 0.00051 2.02662 R16 2.02778 0.00029 0.00000 -0.00089 -0.00089 2.02688 A1 1.04368 -0.01829 0.00000 -0.00854 -0.00797 1.03570 A2 2.17009 0.01035 0.00000 -0.00888 -0.00919 2.16089 A3 2.09874 -0.00725 0.00000 0.00084 0.00055 2.09929 A4 2.38832 0.00815 0.00000 -0.00324 -0.00529 2.38303 A5 1.46178 0.00307 0.00000 0.04242 0.04355 1.50533 A6 2.00327 -0.00230 0.00000 0.00142 0.00098 2.00425 A7 2.21211 -0.01174 0.00000 -0.00509 -0.00544 2.20667 A8 2.03890 0.00708 0.00000 -0.00060 -0.00087 2.03802 A9 2.02189 0.00435 0.00000 0.00225 0.00265 2.02454 A10 0.96866 0.01784 0.00000 -0.03938 -0.03770 0.93096 A11 2.02292 -0.00855 0.00000 0.01244 0.01200 2.03493 A12 2.16898 0.00267 0.00000 0.00913 0.00685 2.17583 A13 2.24004 -0.00771 0.00000 0.00953 0.01014 2.25018 A14 1.75665 0.00305 0.00000 -0.02862 -0.02915 1.72750 A15 2.04595 0.00160 0.00000 0.00209 0.00149 2.04744 A16 0.84213 -0.01640 0.00000 0.03872 0.03969 0.88183 A17 1.56373 0.00086 0.00000 0.02043 0.01993 1.58367 A18 2.34599 0.01001 0.00000 0.01321 0.01382 2.35982 A19 2.06662 -0.00755 0.00000 0.00709 0.00550 2.07212 A20 2.19206 0.01069 0.00000 -0.01257 -0.01439 2.17767 A21 2.02427 -0.00304 0.00000 0.00338 0.00212 2.02639 A22 2.17856 -0.00674 0.00000 0.00835 0.01070 2.18926 A23 2.05087 0.00488 0.00000 -0.01097 -0.01221 2.03866 A24 2.04985 0.00168 0.00000 0.00010 -0.00140 2.04845 A25 1.00010 0.01205 0.00000 -0.06152 -0.05928 0.94082 A26 1.82863 0.00603 0.00000 -0.04806 -0.04509 1.78354 A27 2.26449 -0.00793 0.00000 0.01702 0.01529 2.27978 A28 2.07819 0.00210 0.00000 0.03633 0.03192 2.11012 A29 2.06885 -0.00799 0.00000 0.00851 0.00746 2.07631 A30 2.01496 0.00079 0.00000 0.01251 0.01071 2.02567 D1 0.85211 -0.00605 0.00000 0.01227 0.01534 0.86744 D2 -2.12858 -0.00416 0.00000 0.03870 0.04125 -2.08732 D3 3.09745 -0.00560 0.00000 0.00657 0.00765 3.10510 D4 0.11677 -0.00371 0.00000 0.03300 0.03356 0.15033 D5 -0.21214 0.00020 0.00000 -0.04305 -0.04207 -0.25421 D6 3.09036 0.00210 0.00000 -0.01661 -0.01616 3.07421 D7 2.83654 0.00160 0.00000 0.09321 0.09440 2.93094 D8 0.82362 0.00279 0.00000 0.02115 0.02131 0.84493 D9 -1.66991 0.00296 0.00000 0.05280 0.05340 -1.61651 D10 0.92583 0.00514 0.00000 0.11350 0.11398 1.03981 D11 -1.08710 0.00633 0.00000 0.04144 0.04089 -1.04621 D12 2.70256 0.00650 0.00000 0.07308 0.07298 2.77554 D13 -1.16817 0.00111 0.00000 0.06334 0.06351 -1.10466 D14 3.10209 0.00230 0.00000 -0.00872 -0.00958 3.09251 D15 0.60856 0.00247 0.00000 0.02292 0.02251 0.63107 D16 -1.08440 -0.00607 0.00000 0.06310 0.06465 -1.01975 D17 3.10083 -0.00391 0.00000 0.06419 0.06438 -3.11798 D18 0.28807 0.01105 0.00000 -0.01949 -0.01892 0.26915 D19 1.89764 -0.00771 0.00000 0.03666 0.03864 1.93628 D20 -0.20032 -0.00555 0.00000 0.03775 0.03836 -0.16195 D21 -3.01307 0.00941 0.00000 -0.04593 -0.04494 -3.05801 D22 2.60097 0.00210 0.00000 0.16535 0.16470 2.76567 D23 -1.41170 0.00193 0.00000 0.12287 0.12363 -1.28807 D24 0.81065 0.00556 0.00000 0.16302 0.16336 0.97401 D25 -1.97877 0.00723 0.00000 0.14940 0.14848 -1.83029 D26 0.29175 0.00706 0.00000 0.10692 0.10741 0.39916 D27 2.51410 0.01069 0.00000 0.14708 0.14714 2.66124 D28 0.42845 0.00530 0.00000 0.12428 0.12262 0.55107 D29 2.69897 0.00513 0.00000 0.08180 0.08156 2.78052 D30 -1.36187 0.00876 0.00000 0.12196 0.12129 -1.24058 D31 0.89448 -0.00927 0.00000 0.03691 0.03554 0.93002 D32 -2.14959 -0.00719 0.00000 0.06842 0.06700 -2.08259 D33 -0.16019 -0.00233 0.00000 -0.03312 -0.03350 -0.19368 D34 3.07892 -0.00026 0.00000 -0.00162 -0.00204 3.07689 D35 3.00600 -0.00695 0.00000 0.07431 0.07410 3.08009 D36 -0.03808 -0.00487 0.00000 0.10581 0.10556 0.06748 D37 -1.37232 -0.00730 0.00000 0.13748 0.13720 -1.23512 D38 0.18827 0.00606 0.00000 0.01615 0.01518 0.20345 D39 2.79816 -0.00403 0.00000 0.13568 0.13532 2.93349 D40 1.67181 -0.00921 0.00000 0.10543 0.10503 1.77685 D41 -3.05079 0.00415 0.00000 -0.01590 -0.01698 -3.06777 D42 -0.44089 -0.00595 0.00000 0.10363 0.10316 -0.33773 Item Value Threshold Converged? Maximum Force 0.027089 0.000450 NO RMS Force 0.008535 0.000300 NO Maximum Displacement 0.333030 0.001800 NO RMS Displacement 0.087199 0.001200 NO Predicted change in Energy=-6.501090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427026 0.706880 0.334343 2 6 0 -0.701858 1.025423 -0.769063 3 6 0 -0.246343 0.139415 -1.745011 4 6 0 0.487673 0.024825 1.751145 5 6 0 0.547981 -0.972803 0.816364 6 6 0 1.244901 -0.909846 -0.388467 7 1 0 -1.728557 1.419495 1.076097 8 1 0 -0.302907 2.025218 -0.815624 9 1 0 -0.086542 -1.828552 0.977380 10 1 0 1.943327 -0.118879 -0.580050 11 1 0 1.384912 -1.809673 -0.955156 12 1 0 -1.902122 -0.251784 0.411160 13 1 0 0.334907 0.560609 -2.542406 14 1 0 -0.603748 -0.860582 -1.873416 15 1 0 1.150399 0.864193 1.653646 16 1 0 -0.094949 -0.013997 2.649592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358250 0.000000 3 C 2.457588 1.394625 0.000000 4 C 2.477620 2.961018 3.574215 0.000000 5 C 2.637107 2.840525 2.903208 1.368471 0.000000 6 C 3.205535 2.771279 2.272657 2.454576 1.393298 7 H 1.071886 2.148027 3.434271 2.704158 3.312578 8 H 2.079443 1.077460 2.103143 3.348865 3.517886 9 H 2.939185 3.402036 3.363010 2.088885 1.077428 10 H 3.588492 2.888279 2.493693 2.752100 2.150848 11 H 3.987836 3.525195 2.661542 3.390351 2.130513 12 H 1.072685 2.113011 2.746582 2.753760 2.585936 13 H 3.376609 2.106105 1.072891 4.329548 3.698390 14 H 2.830005 2.187747 1.069682 3.887491 2.928137 15 H 2.899729 3.053910 3.745271 1.073895 2.106775 16 H 2.766672 3.624353 4.399885 1.071524 2.166424 6 7 8 9 10 6 C 0.000000 7 H 4.051201 0.000000 8 H 3.345560 2.444993 0.000000 9 H 2.117144 3.640847 4.255963 0.000000 10 H 1.072441 4.311862 3.114196 3.077163 0.000000 11 H 1.072580 4.924145 4.192206 2.429038 1.819702 12 H 3.313036 1.807052 3.040925 2.470452 3.973366 13 H 2.762205 4.253132 2.352374 4.274880 2.626701 14 H 2.371709 3.894044 3.088247 3.054751 2.951357 15 H 2.706726 2.988363 3.091500 3.039446 2.566040 16 H 3.439121 2.683181 4.026086 2.467585 3.820492 11 12 13 14 15 11 H 0.000000 12 H 3.885670 0.000000 13 H 3.039755 3.793129 0.000000 14 H 2.387203 2.697350 1.829865 0.000000 15 H 3.743046 3.479521 4.285329 4.300238 0.000000 16 H 4.290530 2.886693 5.241354 4.629599 1.820445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534221 -1.481129 -0.370654 2 6 0 -1.293224 -0.588094 0.315821 3 6 0 -1.616057 0.707301 -0.087550 4 6 0 1.666850 -0.626473 0.379979 5 6 0 1.262494 0.449179 -0.363111 6 6 0 0.499096 1.515318 0.107901 7 1 0 -0.285329 -2.457602 -0.005287 8 1 0 -1.535859 -0.839658 1.335018 9 1 0 1.456293 0.408564 -1.422187 10 1 0 0.328244 1.648730 1.158206 11 1 0 0.401623 2.393164 -0.500634 12 1 0 -0.311097 -1.317482 -1.407037 13 1 0 -2.210945 1.287448 0.591149 14 1 0 -1.504549 1.079819 -1.084052 15 1 0 1.543755 -0.592724 1.446262 16 1 0 2.208244 -1.466870 -0.005751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627887 3.4214432 2.2607224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4149749204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.006830 0.010003 -0.011496 Ang= -1.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724302. 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) = -231.589888768 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003112396 0.000043657 -0.000871052 2 6 -0.015299682 0.014841574 0.001008880 3 6 0.026104503 -0.018011526 0.032055912 4 6 -0.006231886 -0.003980194 -0.029236504 5 6 0.010782112 -0.007700668 0.024533732 6 6 -0.011476301 0.018272254 -0.019026706 7 1 -0.000099885 0.004528556 -0.004345510 8 1 -0.001254304 0.000195508 -0.001808338 9 1 0.002555234 -0.001466883 -0.000401668 10 1 0.006740108 -0.004224210 0.006813861 11 1 0.000221276 0.000715693 -0.001448350 12 1 -0.000193380 0.000167108 0.000740656 13 1 0.001892937 -0.005723679 -0.002130055 14 1 -0.014967095 0.006271644 -0.006079240 15 1 -0.002662378 0.002532042 0.000560694 16 1 0.000776345 -0.006460877 -0.000366312 ------------------------------------------------------------------- Cartesian Forces: Max 0.032055912 RMS 0.010779364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017157974 RMS 0.005180509 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06605 0.00817 0.01022 0.02114 0.02194 Eigenvalues --- 0.02339 0.02439 0.02554 0.02793 0.02851 Eigenvalues --- 0.03280 0.03314 0.03729 0.04659 0.06127 Eigenvalues --- 0.06913 0.08271 0.09527 0.10185 0.11751 Eigenvalues --- 0.11919 0.12529 0.13394 0.13960 0.15775 Eigenvalues --- 0.15905 0.17802 0.21661 0.36028 0.36029 Eigenvalues --- 0.36030 0.36040 0.36058 0.36059 0.36059 Eigenvalues --- 0.36077 0.36368 0.36380 0.41346 0.44346 Eigenvalues --- 0.46259 0.468461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D22 D37 D40 D36 1 0.26411 0.24005 0.21457 0.20595 0.19475 D24 A16 D23 D35 A1 1 0.19395 0.19335 0.19031 0.18716 0.18408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03928 0.08409 -0.02352 -0.06605 2 R2 -0.63888 0.12373 -0.02753 0.00817 3 R3 0.00203 0.00085 -0.00548 0.01022 4 R4 0.00171 -0.00364 0.00095 0.02114 5 R5 -0.02996 -0.09358 0.00021 0.02194 6 R6 -0.00002 0.00062 -0.00114 0.02339 7 R7 0.66585 0.26411 -0.00083 0.02439 8 R8 -0.00147 -0.00065 0.00157 0.02554 9 R9 -0.00103 -0.00424 -0.00239 0.02793 10 R10 -0.04425 0.05905 0.00357 0.02851 11 R11 -0.00120 -0.00399 -0.00097 0.03280 12 R12 -0.00141 0.00020 0.00365 0.03314 13 R13 0.03375 -0.12027 0.00256 0.03729 14 R14 -0.00002 0.00202 -0.00001 0.04659 15 R15 0.00172 -0.00583 0.00005 0.06127 16 R16 0.00201 -0.00264 -0.00028 0.06913 17 A1 0.07984 0.18408 0.00562 0.08271 18 A2 0.00386 -0.07739 0.00588 0.09527 19 A3 0.00006 0.03738 0.00050 0.10185 20 A4 -0.03014 -0.06580 0.00634 0.11751 21 A5 0.00648 0.03339 0.00097 0.11919 22 A6 -0.01702 0.00586 0.00144 0.12529 23 A7 -0.01696 0.06544 0.00035 0.13394 24 A8 0.00909 -0.04074 -0.00257 0.13960 25 A9 0.00858 -0.02072 -0.00024 0.15775 26 A10 -0.06958 -0.18050 0.00109 0.15905 27 A11 -0.00984 0.04641 -0.01922 0.17802 28 A12 0.00663 0.01000 -0.01329 0.21661 29 A13 0.02275 0.07907 0.00013 0.36028 30 A14 -0.00551 -0.09021 0.00023 0.36029 31 A15 0.01445 -0.00004 -0.00018 0.36030 32 A16 -0.07661 0.19335 -0.00014 0.36040 33 A17 0.00018 0.00099 0.00013 0.36058 34 A18 0.02711 -0.02931 0.00011 0.36059 35 A19 0.00166 0.04968 0.00061 0.36059 36 A20 -0.00908 -0.08777 -0.00005 0.36077 37 A21 0.01369 0.01648 -0.00021 0.36368 38 A22 0.00712 0.04803 -0.00035 0.36380 39 A23 -0.00148 -0.03201 -0.00264 0.41346 40 A24 -0.00526 -0.01663 -0.00342 0.44346 41 A25 0.08699 -0.10904 0.01708 0.46259 42 A26 0.01081 -0.11516 -0.00109 0.46846 43 A27 -0.02606 0.05875 0.000001000.00000 44 A28 -0.00688 0.03153 0.000001000.00000 45 A29 -0.00287 0.03476 0.000001000.00000 46 A30 -0.01396 0.01661 0.000001000.00000 47 D1 0.07980 0.14776 0.000001000.00000 48 D2 0.07391 0.12470 0.000001000.00000 49 D3 0.07280 0.15575 0.000001000.00000 50 D4 0.06691 0.13268 0.000001000.00000 51 D5 -0.00437 -0.03882 0.000001000.00000 52 D6 -0.01026 -0.06189 0.000001000.00000 53 D7 0.01649 0.15861 0.000001000.00000 54 D8 0.04713 0.01890 0.000001000.00000 55 D9 0.09297 0.09226 0.000001000.00000 56 D10 -0.07056 0.08659 0.000001000.00000 57 D11 -0.03992 -0.05312 0.000001000.00000 58 D12 0.00591 0.02024 0.000001000.00000 59 D13 -0.03344 0.07656 0.000001000.00000 60 D14 -0.00279 -0.06315 0.000001000.00000 61 D15 0.04304 0.01021 0.000001000.00000 62 D16 0.06504 0.13672 0.000001000.00000 63 D17 0.04103 0.09024 0.000001000.00000 64 D18 -0.01510 -0.18249 0.000001000.00000 65 D19 0.07097 0.15766 0.000001000.00000 66 D20 0.04695 0.11118 0.000001000.00000 67 D21 -0.00917 -0.16154 0.000001000.00000 68 D22 -0.00151 0.24005 0.000001000.00000 69 D23 0.04828 0.19031 0.000001000.00000 70 D24 0.09423 0.19395 0.000001000.00000 71 D25 -0.08112 0.12415 0.000001000.00000 72 D26 -0.03134 0.07441 0.000001000.00000 73 D27 0.01461 0.07806 0.000001000.00000 74 D28 -0.03970 0.08865 0.000001000.00000 75 D29 0.01009 0.03891 0.000001000.00000 76 D30 0.05603 0.04256 0.000001000.00000 77 D31 -0.06661 0.12333 0.000001000.00000 78 D32 -0.06975 0.13092 0.000001000.00000 79 D33 0.01186 -0.01372 0.000001000.00000 80 D34 0.00873 -0.00613 0.000001000.00000 81 D35 -0.04808 0.18716 0.000001000.00000 82 D36 -0.05122 0.19475 0.000001000.00000 83 D37 -0.07743 0.21457 0.000001000.00000 84 D38 0.00451 -0.05131 0.000001000.00000 85 D39 -0.06414 0.18131 0.000001000.00000 86 D40 -0.07402 0.20595 0.000001000.00000 87 D41 0.00792 -0.05993 0.000001000.00000 88 D42 -0.06073 0.17269 0.000001000.00000 RFO step: Lambda0=7.518491789D-03 Lambda=-2.71334241D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.07399836 RMS(Int)= 0.00612284 Iteration 2 RMS(Cart)= 0.00841933 RMS(Int)= 0.00095022 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00095012 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00095012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56672 -0.00891 0.00000 0.01505 0.01517 2.58189 R2 6.05758 0.00441 0.00000 0.08424 0.08412 6.14170 R3 2.02557 0.00003 0.00000 0.00038 0.00038 2.02595 R4 2.02708 -0.00001 0.00000 -0.00064 -0.00064 2.02645 R5 2.63546 0.00967 0.00000 -0.01243 -0.01097 2.62449 R6 2.03610 -0.00020 0.00000 -0.00072 -0.00072 2.03539 R7 6.75429 -0.01716 0.00000 -0.25148 -0.25283 6.50146 R8 2.02747 0.00036 0.00000 0.00038 0.00038 2.02785 R9 2.02141 -0.00013 0.00000 -0.00070 -0.00070 2.02070 R10 2.58604 -0.01373 0.00000 -0.00851 -0.00679 2.57924 R11 2.02937 0.00029 0.00000 -0.00036 -0.00036 2.02901 R12 2.02489 -0.00050 0.00000 -0.00109 -0.00109 2.02379 R13 2.63295 0.00717 0.00000 -0.02941 -0.02906 2.60389 R14 2.03604 -0.00040 0.00000 -0.00003 -0.00003 2.03602 R15 2.02662 0.00006 0.00000 -0.00166 -0.00166 2.02496 R16 2.02688 0.00019 0.00000 -0.00052 -0.00052 2.02636 A1 1.03570 -0.00757 0.00000 -0.00094 -0.00081 1.03489 A2 2.16089 0.00441 0.00000 -0.00883 -0.00929 2.15160 A3 2.09929 -0.00336 0.00000 -0.00610 -0.00684 2.09245 A4 2.38303 0.00531 0.00000 0.02453 0.02312 2.40615 A5 1.50533 0.00073 0.00000 0.03640 0.03710 1.54243 A6 2.00425 -0.00097 0.00000 -0.00089 -0.00293 2.00132 A7 2.20667 -0.00842 0.00000 -0.01857 -0.01699 2.18968 A8 2.03802 0.00513 0.00000 0.00913 0.00772 2.04574 A9 2.02454 0.00300 0.00000 0.00400 0.00329 2.02783 A10 0.93096 0.01390 0.00000 0.01943 0.02108 0.95203 A11 2.03493 -0.00563 0.00000 -0.00460 -0.00600 2.02893 A12 2.17583 0.00185 0.00000 -0.01109 -0.01167 2.16416 A13 2.25018 -0.00280 0.00000 0.03770 0.03866 2.28885 A14 1.72750 0.00070 0.00000 -0.00151 -0.00315 1.72436 A15 2.04744 0.00087 0.00000 -0.00075 -0.00166 2.04578 A16 0.88183 -0.00426 0.00000 0.07625 0.07771 0.95953 A17 1.58367 -0.00203 0.00000 -0.01129 -0.01133 1.57234 A18 2.35982 0.00505 0.00000 0.01315 0.01268 2.37250 A19 2.07212 -0.00327 0.00000 0.00555 0.00422 2.07634 A20 2.17767 0.00408 0.00000 -0.00879 -0.01111 2.16656 A21 2.02639 -0.00075 0.00000 -0.00691 -0.00715 2.01924 A22 2.18926 -0.00806 0.00000 -0.02218 -0.02233 2.16694 A23 2.03866 0.00581 0.00000 0.01329 0.01214 2.05080 A24 2.04845 0.00185 0.00000 0.00034 -0.00106 2.04739 A25 0.94082 0.01205 0.00000 0.02227 0.02347 0.96429 A26 1.78354 0.00018 0.00000 -0.04084 -0.04047 1.74307 A27 2.27978 -0.00276 0.00000 0.03351 0.03291 2.31269 A28 2.11012 0.00119 0.00000 0.00916 0.00942 2.11953 A29 2.07631 -0.00641 0.00000 -0.01303 -0.01381 2.06250 A30 2.02567 0.00146 0.00000 0.00247 0.00281 2.02848 D1 0.86744 -0.00440 0.00000 -0.01783 -0.01588 0.85156 D2 -2.08732 -0.00288 0.00000 0.01758 0.01943 -2.06789 D3 3.10510 -0.00181 0.00000 0.01386 0.01414 3.11924 D4 0.15033 -0.00029 0.00000 0.04927 0.04945 0.19979 D5 -0.25421 -0.00158 0.00000 -0.07697 -0.07589 -0.33010 D6 3.07421 -0.00006 0.00000 -0.04156 -0.04058 3.03363 D7 2.93094 0.00153 0.00000 0.08608 0.08511 3.01606 D8 0.84493 0.00216 0.00000 0.04909 0.04918 0.89411 D9 -1.61651 0.00292 0.00000 0.06391 0.06429 -1.55222 D10 1.03981 0.00340 0.00000 0.10673 0.10621 1.14602 D11 -1.04621 0.00403 0.00000 0.06974 0.07028 -0.97593 D12 2.77554 0.00479 0.00000 0.08456 0.08539 2.86093 D13 -1.10466 0.00084 0.00000 0.04914 0.04765 -1.05701 D14 3.09251 0.00146 0.00000 0.01215 0.01172 3.10423 D15 0.63107 0.00222 0.00000 0.02697 0.02683 0.65790 D16 -1.01975 -0.00227 0.00000 0.07378 0.07565 -0.94410 D17 -3.11798 -0.00400 0.00000 0.02102 0.02144 -3.09654 D18 0.26915 0.01001 0.00000 0.10042 0.10100 0.37015 D19 1.93628 -0.00357 0.00000 0.03912 0.04111 1.97738 D20 -0.16195 -0.00530 0.00000 -0.01365 -0.01310 -0.17506 D21 -3.05801 0.00871 0.00000 0.06575 0.06645 -2.99156 D22 2.76567 0.00199 0.00000 0.15113 0.15134 2.91701 D23 -1.28807 0.00202 0.00000 0.12338 0.12410 -1.16397 D24 0.97401 0.00240 0.00000 0.10825 0.10793 1.08195 D25 -1.83029 0.00579 0.00000 0.13392 0.13396 -1.69633 D26 0.39916 0.00583 0.00000 0.10616 0.10671 0.50587 D27 2.66124 0.00620 0.00000 0.09104 0.09055 2.75179 D28 0.55107 0.00517 0.00000 0.17131 0.17102 0.72209 D29 2.78052 0.00521 0.00000 0.14355 0.14378 2.92430 D30 -1.24058 0.00558 0.00000 0.12843 0.12761 -1.11297 D31 0.93002 -0.00773 0.00000 -0.04645 -0.04708 0.88294 D32 -2.08259 -0.00429 0.00000 0.03391 0.03296 -2.04963 D33 -0.19368 -0.00399 0.00000 -0.09789 -0.09814 -0.29183 D34 3.07689 -0.00055 0.00000 -0.01752 -0.01810 3.05878 D35 3.08009 -0.00443 0.00000 -0.00215 -0.00154 3.07855 D36 0.06748 -0.00098 0.00000 0.07821 0.07850 0.14598 D37 -1.23512 0.00080 0.00000 0.19133 0.18917 -1.04595 D38 0.20345 0.00853 0.00000 0.14139 0.14081 0.34427 D39 2.93349 -0.00153 0.00000 0.13796 0.13696 3.07045 D40 1.77685 -0.00240 0.00000 0.11141 0.11015 1.88700 D41 -3.06777 0.00533 0.00000 0.06147 0.06180 -3.00597 D42 -0.33773 -0.00474 0.00000 0.05804 0.05795 -0.27978 Item Value Threshold Converged? Maximum Force 0.017158 0.000450 NO RMS Force 0.005181 0.000300 NO Maximum Displacement 0.276265 0.001800 NO RMS Displacement 0.076934 0.001200 NO Predicted change in Energy=-1.396547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389813 0.762426 0.378446 2 6 0 -0.689998 1.048043 -0.759708 3 6 0 -0.261054 0.117055 -1.696770 4 6 0 0.399926 0.002090 1.677605 5 6 0 0.603850 -1.026539 0.803978 6 6 0 1.291988 -0.907781 -0.383888 7 1 0 -1.686802 1.508146 1.089129 8 1 0 -0.269930 2.036183 -0.844709 9 1 0 0.039854 -1.931157 0.960158 10 1 0 1.970177 -0.096673 -0.558287 11 1 0 1.452807 -1.793492 -0.966543 12 1 0 -1.909663 -0.171400 0.465942 13 1 0 0.315859 0.500003 -2.516556 14 1 0 -0.689707 -0.855693 -1.812705 15 1 0 1.004206 0.885376 1.591019 16 1 0 -0.181655 -0.076644 2.573422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366278 0.000000 3 C 2.448903 1.388818 0.000000 4 C 2.338609 2.867482 3.440425 0.000000 5 C 2.712225 2.902248 2.882639 1.364876 0.000000 6 C 3.250047 2.809761 2.277254 2.423509 1.377920 7 H 1.072087 2.150236 3.424781 2.639876 3.428269 8 H 2.091101 1.077081 2.099795 3.308824 3.586352 9 H 3.104469 3.516569 3.368232 2.093281 1.077413 10 H 3.592360 2.903011 2.514003 2.733981 2.141790 11 H 4.052431 3.564928 2.668472 3.365143 2.108005 12 H 1.072349 2.115856 2.734675 2.613891 2.676430 13 H 3.370344 2.097286 1.073092 4.224449 3.665953 14 H 2.812401 2.175548 1.069310 3.755710 2.923954 15 H 2.686406 2.902190 3.605656 1.073707 2.105976 16 H 2.642272 3.554306 4.275320 1.070945 2.156444 6 7 8 9 10 6 C 0.000000 7 H 4.108488 0.000000 8 H 3.364353 2.454808 0.000000 9 H 2.102760 3.850556 4.369588 0.000000 10 H 1.071565 4.320060 3.106314 3.065478 0.000000 11 H 1.072302 4.998374 4.201080 2.393232 1.820313 12 H 3.393382 1.805244 3.046302 2.672379 4.013450 13 H 2.735499 4.245935 2.344796 4.251383 2.632034 14 H 2.443634 3.873315 3.078339 3.062295 3.037212 15 H 2.683000 2.807359 2.980025 3.043159 2.552848 16 H 3.407065 2.641998 4.019384 2.467976 3.799786 11 12 13 14 15 11 H 0.000000 12 H 3.998674 0.000000 13 H 2.992542 3.781405 0.000000 14 H 2.487132 2.673721 1.828792 0.000000 15 H 3.730777 3.297454 4.182643 4.181626 0.000000 16 H 4.260326 2.726987 5.146641 4.483653 1.815727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746949 -1.404571 -0.333023 2 6 0 -1.385850 -0.374475 0.297392 3 6 0 -1.435873 0.938490 -0.152537 4 6 0 1.433812 -0.894230 0.339974 5 6 0 1.368061 0.293335 -0.329544 6 6 0 0.765007 1.428692 0.166392 7 1 0 -0.713950 -2.402798 0.056623 8 1 0 -1.709739 -0.542294 1.310820 9 1 0 1.636073 0.291660 -1.373089 10 1 0 0.582418 1.551992 1.215063 11 1 0 0.826775 2.328956 -0.412868 12 1 0 -0.494787 -1.321116 -1.371956 13 1 0 -1.944065 1.638687 0.482279 14 1 0 -1.272041 1.229033 -1.168493 15 1 0 1.246726 -0.906169 1.397188 16 1 0 1.853332 -1.791393 -0.067487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352375 3.5288062 2.2790888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3424896488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996432 -0.002771 0.011676 0.083548 Ang= -9.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724317. 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) = -231.602696175 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006679427 -0.006891189 0.007928351 2 6 -0.004820082 0.007333359 -0.003584731 3 6 0.016850564 -0.006123305 0.023442822 4 6 -0.011975463 0.011348281 -0.016663715 5 6 0.002629643 -0.011212358 0.011088840 6 6 -0.007491283 0.009653930 -0.016181599 7 1 -0.000135712 0.004157722 -0.003902598 8 1 -0.001193251 0.000373348 -0.000785157 9 1 0.002051306 -0.000759770 0.000737830 10 1 0.004002618 -0.002128027 0.004108598 11 1 0.001302089 0.001272812 -0.003437966 12 1 -0.000928505 0.000048158 0.000093756 13 1 0.001553183 -0.006171424 -0.002642273 14 1 -0.009062075 0.003826555 -0.002925845 15 1 -0.001276216 0.000965745 0.001402747 16 1 0.001813757 -0.005693839 0.001320941 ------------------------------------------------------------------- Cartesian Forces: Max 0.023442822 RMS 0.007389080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016269994 RMS 0.003293906 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06258 0.00323 0.00983 0.02126 0.02209 Eigenvalues --- 0.02394 0.02481 0.02676 0.02752 0.02812 Eigenvalues --- 0.03277 0.03703 0.03756 0.04802 0.06086 Eigenvalues --- 0.06766 0.08102 0.09214 0.09955 0.11607 Eigenvalues --- 0.12215 0.12634 0.13285 0.13937 0.15670 Eigenvalues --- 0.15715 0.18097 0.21693 0.36028 0.36029 Eigenvalues --- 0.36030 0.36042 0.36058 0.36059 0.36059 Eigenvalues --- 0.36078 0.36368 0.36380 0.42144 0.44564 Eigenvalues --- 0.46314 0.469611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D22 D37 D24 D40 1 0.25839 0.23174 0.20060 0.19716 0.19694 D36 D18 A16 D35 D23 1 0.19471 -0.19403 0.19224 0.19221 0.19165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03716 0.08763 -0.01068 -0.06258 2 R2 -0.64748 0.09106 -0.02300 0.00323 3 R3 0.00187 0.00124 0.00017 0.00983 4 R4 0.00158 -0.00321 0.00050 0.02126 5 R5 -0.03153 -0.08958 -0.00036 0.02209 6 R6 0.00000 0.00067 0.00070 0.02394 7 R7 0.66318 0.25839 -0.00094 0.02481 8 R8 -0.00159 0.00002 -0.00018 0.02676 9 R9 -0.00121 -0.00371 0.00269 0.02752 10 R10 -0.03989 0.07138 0.00047 0.02812 11 R11 -0.00130 -0.00420 -0.00224 0.03277 12 R12 -0.00154 0.00102 0.00097 0.03703 13 R13 0.03455 -0.11001 0.00016 0.03756 14 R14 -0.00001 0.00176 -0.00034 0.04802 15 R15 0.00160 -0.00556 0.00238 0.06086 16 R16 0.00187 -0.00149 0.00166 0.06766 17 A1 0.07938 0.18218 0.00032 0.08102 18 A2 0.00219 -0.07841 0.00336 0.09214 19 A3 -0.00359 0.02677 0.00088 0.09955 20 A4 -0.02663 -0.06658 -0.00140 0.11607 21 A5 0.00391 0.03967 0.00010 0.12215 22 A6 -0.01629 0.00259 -0.00045 0.12634 23 A7 -0.00858 0.06197 -0.00097 0.13285 24 A8 0.00668 -0.03967 -0.00071 0.13937 25 A9 0.00244 -0.01649 0.00024 0.15670 26 A10 -0.07286 -0.18736 0.00004 0.15715 27 A11 -0.00674 0.05913 -0.00355 0.18097 28 A12 0.00872 0.01760 -0.00149 0.21693 29 A13 0.01916 0.08247 -0.00003 0.36028 30 A14 -0.00436 -0.10011 -0.00011 0.36029 31 A15 0.01438 0.00313 0.00011 0.36030 32 A16 -0.07857 0.19224 0.00088 0.36042 33 A17 -0.00130 -0.00233 -0.00004 0.36058 34 A18 0.02620 -0.01534 0.00059 0.36059 35 A19 0.00348 0.04234 -0.00032 0.36059 36 A20 -0.00685 -0.09403 0.00060 0.36078 37 A21 0.01527 0.01284 -0.00022 0.36368 38 A22 0.00437 0.04810 -0.00019 0.36380 39 A23 -0.00329 -0.02924 0.01371 0.42144 40 A24 -0.00060 -0.01880 0.00062 0.44564 41 A25 0.08229 -0.12208 -0.00333 0.46314 42 A26 0.00834 -0.11039 0.00749 0.46961 43 A27 -0.02298 0.05665 0.000001000.00000 44 A28 -0.00840 0.03128 0.000001000.00000 45 A29 -0.00063 0.04151 0.000001000.00000 46 A30 -0.01435 0.01625 0.000001000.00000 47 D1 0.07028 0.16363 0.000001000.00000 48 D2 0.06682 0.13486 0.000001000.00000 49 D3 0.06586 0.16561 0.000001000.00000 50 D4 0.06239 0.13684 0.000001000.00000 51 D5 -0.00717 -0.02791 0.000001000.00000 52 D6 -0.01064 -0.05668 0.000001000.00000 53 D7 0.00898 0.16430 0.000001000.00000 54 D8 0.04356 0.02038 0.000001000.00000 55 D9 0.08904 0.09239 0.000001000.00000 56 D10 -0.07907 0.08719 0.000001000.00000 57 D11 -0.04450 -0.05673 0.000001000.00000 58 D12 0.00099 0.01528 0.000001000.00000 59 D13 -0.03636 0.08087 0.000001000.00000 60 D14 -0.00178 -0.06305 0.000001000.00000 61 D15 0.04370 0.00896 0.000001000.00000 62 D16 0.06381 0.13912 0.000001000.00000 63 D17 0.04551 0.09145 0.000001000.00000 64 D18 -0.01516 -0.19403 0.000001000.00000 65 D19 0.06774 0.16487 0.000001000.00000 66 D20 0.04944 0.11720 0.000001000.00000 67 D21 -0.01123 -0.16828 0.000001000.00000 68 D22 -0.00314 0.23174 0.000001000.00000 69 D23 0.04271 0.19165 0.000001000.00000 70 D24 0.08807 0.19716 0.000001000.00000 71 D25 -0.08389 0.11553 0.000001000.00000 72 D26 -0.03804 0.07544 0.000001000.00000 73 D27 0.00731 0.08094 0.000001000.00000 74 D28 -0.04100 0.07238 0.000001000.00000 75 D29 0.00484 0.03229 0.000001000.00000 76 D30 0.05020 0.03780 0.000001000.00000 77 D31 -0.06339 0.11282 0.000001000.00000 78 D32 -0.06596 0.11532 0.000001000.00000 79 D33 0.01218 -0.01336 0.000001000.00000 80 D34 0.00962 -0.01086 0.000001000.00000 81 D35 -0.05364 0.19221 0.000001000.00000 82 D36 -0.05620 0.19471 0.000001000.00000 83 D37 -0.07397 0.20060 0.000001000.00000 84 D38 0.00637 -0.07399 0.000001000.00000 85 D39 -0.06054 0.17221 0.000001000.00000 86 D40 -0.07171 0.19694 0.000001000.00000 87 D41 0.00863 -0.07766 0.000001000.00000 88 D42 -0.05828 0.16855 0.000001000.00000 RFO step: Lambda0=1.772851769D-03 Lambda=-2.20732634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.05445690 RMS(Int)= 0.00722632 Iteration 2 RMS(Cart)= 0.01109071 RMS(Int)= 0.00045838 Iteration 3 RMS(Cart)= 0.00002338 RMS(Int)= 0.00045813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58189 0.00150 0.00000 0.01747 0.01708 2.59897 R2 6.14170 -0.00463 0.00000 -0.09232 -0.09182 6.04988 R3 2.02595 0.00034 0.00000 0.00101 0.00101 2.02696 R4 2.02645 0.00042 0.00000 0.00117 0.00117 2.02762 R5 2.62449 0.00501 0.00000 -0.00206 -0.00217 2.62232 R6 2.03539 -0.00006 0.00000 -0.00019 -0.00019 2.03519 R7 6.50146 -0.01627 0.00000 -0.26678 -0.26690 6.23457 R8 2.02785 0.00065 0.00000 0.00150 0.00150 2.02935 R9 2.02070 0.00047 0.00000 0.00150 0.00150 2.02221 R10 2.57924 0.00631 0.00000 0.02217 0.02214 2.60138 R11 2.02901 -0.00004 0.00000 -0.00049 -0.00049 2.02852 R12 2.02379 0.00054 0.00000 0.00135 0.00135 2.02515 R13 2.60389 0.01358 0.00000 0.00831 0.00793 2.61183 R14 2.03602 -0.00033 0.00000 -0.00034 -0.00034 2.03567 R15 2.02496 0.00025 0.00000 0.00014 0.00014 2.02511 R16 2.02636 0.00101 0.00000 0.00241 0.00241 2.02876 A1 1.03489 -0.00568 0.00000 -0.01748 -0.01771 1.01718 A2 2.15160 0.00264 0.00000 -0.00889 -0.00848 2.14312 A3 2.09245 -0.00176 0.00000 -0.00468 -0.00466 2.08780 A4 2.40615 0.00394 0.00000 0.02797 0.02722 2.43337 A5 1.54243 0.00083 0.00000 0.02503 0.02496 1.56739 A6 2.00132 -0.00084 0.00000 -0.00028 -0.00180 1.99952 A7 2.18968 -0.00475 0.00000 -0.01999 -0.01991 2.16977 A8 2.04574 0.00230 0.00000 0.00557 0.00508 2.05082 A9 2.02783 0.00211 0.00000 0.00858 0.00848 2.03631 A10 0.95203 0.00170 0.00000 -0.01039 -0.01053 0.94151 A11 2.02893 0.00080 0.00000 0.01656 0.01676 2.04568 A12 2.16416 -0.00102 0.00000 -0.01867 -0.01890 2.14526 A13 2.28885 0.00096 0.00000 0.03234 0.03291 2.32175 A14 1.72436 0.00124 0.00000 -0.00043 -0.00123 1.72312 A15 2.04578 -0.00121 0.00000 -0.00804 -0.00850 2.03728 A16 0.95953 -0.00335 0.00000 0.02573 0.02512 0.98465 A17 1.57234 -0.00019 0.00000 -0.00075 -0.00058 1.57176 A18 2.37250 0.00383 0.00000 0.03218 0.03254 2.40503 A19 2.07634 -0.00173 0.00000 0.00014 -0.00042 2.07591 A20 2.16656 0.00254 0.00000 -0.01092 -0.01165 2.15490 A21 2.01924 -0.00100 0.00000 -0.00316 -0.00409 2.01516 A22 2.16694 -0.00431 0.00000 -0.02003 -0.02132 2.14562 A23 2.05080 0.00236 0.00000 0.00715 0.00723 2.05802 A24 2.04739 0.00153 0.00000 0.00429 0.00439 2.05178 A25 0.96429 0.00019 0.00000 -0.01159 -0.01113 0.95315 A26 1.74307 0.00055 0.00000 -0.01968 -0.01971 1.72335 A27 2.31269 0.00129 0.00000 0.03215 0.03192 2.34461 A28 2.11953 -0.00053 0.00000 -0.00414 -0.00466 2.11487 A29 2.06250 0.00069 0.00000 0.00781 0.00811 2.07061 A30 2.02848 -0.00105 0.00000 -0.00354 -0.00344 2.02504 D1 0.85156 -0.00362 0.00000 -0.02514 -0.02474 0.82683 D2 -2.06789 -0.00205 0.00000 0.00558 0.00620 -2.06169 D3 3.11924 -0.00145 0.00000 0.00463 0.00446 3.12371 D4 0.19979 0.00012 0.00000 0.03535 0.03540 0.23518 D5 -0.33010 -0.00146 0.00000 -0.05040 -0.04985 -0.37994 D6 3.03363 0.00011 0.00000 -0.01968 -0.01891 3.01472 D7 3.01606 0.00015 0.00000 0.03917 0.03848 3.05453 D8 0.89411 0.00123 0.00000 0.02780 0.02728 0.92138 D9 -1.55222 0.00058 0.00000 0.02283 0.02254 -1.52968 D10 1.14602 0.00278 0.00000 0.07752 0.07770 1.22372 D11 -0.97593 0.00386 0.00000 0.06615 0.06650 -0.90943 D12 2.86093 0.00321 0.00000 0.06118 0.06177 2.92269 D13 -1.05701 0.00001 0.00000 0.02257 0.02178 -1.03523 D14 3.10423 0.00110 0.00000 0.01120 0.01058 3.11481 D15 0.65790 0.00045 0.00000 0.00623 0.00585 0.66375 D16 -0.94410 0.00056 0.00000 0.05411 0.05548 -0.88862 D17 -3.09654 -0.00041 0.00000 0.02422 0.02485 -3.07169 D18 0.37015 0.00488 0.00000 0.06131 0.06176 0.43191 D19 1.97738 -0.00096 0.00000 0.02337 0.02443 2.00181 D20 -0.17506 -0.00193 0.00000 -0.00652 -0.00620 -0.18125 D21 -2.99156 0.00336 0.00000 0.03058 0.03072 -2.96084 D22 2.91701 0.00110 0.00000 0.07560 0.07573 2.99274 D23 -1.16397 0.00068 0.00000 0.06331 0.06334 -1.10063 D24 1.08195 0.00193 0.00000 0.08375 0.08403 1.16597 D25 -1.69633 0.00304 0.00000 0.07121 0.07096 -1.62537 D26 0.50587 0.00263 0.00000 0.05891 0.05856 0.56444 D27 2.75179 0.00388 0.00000 0.07936 0.07925 2.83104 D28 0.72209 0.00390 0.00000 0.09562 0.09548 0.81758 D29 2.92430 0.00348 0.00000 0.08333 0.08309 3.00738 D30 -1.11297 0.00473 0.00000 0.10377 0.10377 -1.00920 D31 0.88294 -0.00426 0.00000 -0.04480 -0.04465 0.83829 D32 -2.04963 -0.00205 0.00000 0.00361 0.00371 -2.04592 D33 -0.29183 -0.00270 0.00000 -0.06649 -0.06614 -0.35797 D34 3.05878 -0.00049 0.00000 -0.01808 -0.01777 3.04101 D35 3.07855 -0.00148 0.00000 0.00850 0.00824 3.08679 D36 0.14598 0.00073 0.00000 0.05691 0.05661 0.20258 D37 -1.04595 0.00273 0.00000 0.11313 0.11283 -0.93312 D38 0.34427 0.00409 0.00000 0.07973 0.07990 0.42416 D39 3.07045 0.00144 0.00000 0.07935 0.07920 -3.13353 D40 1.88700 0.00062 0.00000 0.06513 0.06495 1.95195 D41 -3.00597 0.00198 0.00000 0.03173 0.03202 -2.97395 D42 -0.27978 -0.00067 0.00000 0.03135 0.03132 -0.24846 Item Value Threshold Converged? Maximum Force 0.016270 0.000450 NO RMS Force 0.003294 0.000300 NO Maximum Displacement 0.209587 0.001800 NO RMS Displacement 0.062083 0.001200 NO Predicted change in Energy=-1.000505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332257 0.759024 0.432189 2 6 0 -0.648279 1.039175 -0.727633 3 6 0 -0.234476 0.081497 -1.642648 4 6 0 0.311760 0.022986 1.610482 5 6 0 0.595106 -1.031131 0.771699 6 6 0 1.282456 -0.881059 -0.417956 7 1 0 -1.626618 1.517892 1.130751 8 1 0 -0.213444 2.019733 -0.824106 9 1 0 0.066815 -1.956702 0.928720 10 1 0 1.948692 -0.056212 -0.573422 11 1 0 1.459308 -1.749978 -1.023155 12 1 0 -1.877345 -0.161244 0.517327 13 1 0 0.349547 0.420256 -2.477746 14 1 0 -0.712410 -0.870549 -1.744196 15 1 0 0.893298 0.921670 1.530047 16 1 0 -0.262106 -0.075413 2.510179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375317 0.000000 3 C 2.443177 1.387672 0.000000 4 C 2.152422 2.724169 3.299190 0.000000 5 C 2.652292 2.842564 2.784820 1.376592 0.000000 6 C 3.201459 2.740609 2.174274 2.423656 1.382118 7 H 1.072622 2.154044 3.419507 2.494433 3.400367 8 H 2.102238 1.076978 2.104094 3.192187 3.536682 9 H 3.095014 3.497162 3.294991 2.108071 1.077232 10 H 3.527108 2.822749 2.434836 2.730432 2.142898 11 H 4.025662 3.508366 2.570404 3.375843 2.117803 12 H 1.072969 2.121682 2.724598 2.453795 2.633329 13 H 3.378010 2.107514 1.073885 4.107659 3.567313 14 H 2.788614 2.164384 1.070105 3.619557 2.839914 15 H 2.486934 2.736309 3.470412 1.073447 2.115997 16 H 2.481844 3.445992 4.155881 1.071661 2.161138 6 7 8 9 10 6 C 0.000000 7 H 4.076294 0.000000 8 H 3.288961 2.463812 0.000000 9 H 2.109106 3.870574 4.354650 0.000000 10 H 1.071640 4.262024 3.007860 3.067532 0.000000 11 H 1.073576 4.984098 4.128976 2.406572 1.819505 12 H 3.373015 1.805173 3.053632 2.678185 3.979865 13 H 2.608922 4.258084 2.368504 4.163397 2.531943 14 H 2.395520 3.847824 3.073965 2.988544 3.019158 15 H 2.682534 2.620094 2.823589 3.054455 2.548469 16 H 3.407155 2.510645 3.938205 2.479607 3.794284 11 12 13 14 15 11 H 0.000000 12 H 4.003801 0.000000 13 H 2.838542 3.777255 0.000000 14 H 2.451460 2.640961 1.825384 0.000000 15 H 3.738571 3.142414 4.075474 4.063375 0.000000 16 H 4.272222 2.566675 5.049673 4.351404 1.813778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650809 -1.416037 -0.317466 2 6 0 -1.341429 -0.390056 0.284117 3 6 0 -1.377591 0.913124 -0.191327 4 6 0 1.335905 -0.891489 0.323420 5 6 0 1.343560 0.332398 -0.306697 6 6 0 0.694621 1.442527 0.199999 7 1 0 -0.626679 -2.411827 0.080451 8 1 0 -1.686038 -0.546539 1.292403 9 1 0 1.664410 0.368540 -1.334402 10 1 0 0.486319 1.533376 1.247266 11 1 0 0.739587 2.361728 -0.352824 12 1 0 -0.394004 -1.344675 -1.356803 13 1 0 -1.898866 1.638841 0.404355 14 1 0 -1.214638 1.161782 -1.219306 15 1 0 1.109636 -0.934547 1.371865 16 1 0 1.794740 -1.769490 -0.085287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5268756 3.8470894 2.3964110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6039979379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.001459 0.010391 -0.008152 Ang= -1.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724562. 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) = -231.610756165 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009299135 -0.009816926 0.009725779 2 6 -0.006257635 0.006407661 -0.012718053 3 6 0.008683772 0.000923404 0.019463026 4 6 -0.012967245 0.010346994 -0.016658871 5 6 0.010728445 -0.010633318 0.005752458 6 6 -0.008707662 0.005055419 -0.003142946 7 1 -0.001555586 0.004278392 -0.004535812 8 1 -0.001005640 0.000217548 -0.000305644 9 1 0.001580084 -0.000051792 0.000898558 10 1 0.004097055 -0.002380979 0.003830342 11 1 0.001946380 0.001080475 -0.001457747 12 1 -0.003782238 0.002024229 -0.001857167 13 1 -0.000264517 -0.004338429 -0.002207036 14 1 -0.007372819 0.003567593 -0.003088720 15 1 0.001802114 -0.001006072 0.003728047 16 1 0.003776355 -0.005674199 0.002573786 ------------------------------------------------------------------- Cartesian Forces: Max 0.019463026 RMS 0.006744073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005999631 RMS 0.002407583 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06750 0.00649 0.00942 0.02133 0.02219 Eigenvalues --- 0.02337 0.02472 0.02590 0.02765 0.03034 Eigenvalues --- 0.03276 0.03616 0.04282 0.05477 0.06204 Eigenvalues --- 0.06736 0.08078 0.09363 0.09854 0.11617 Eigenvalues --- 0.12308 0.12776 0.13336 0.14345 0.15538 Eigenvalues --- 0.15569 0.18214 0.22430 0.36028 0.36029 Eigenvalues --- 0.36030 0.36042 0.36058 0.36059 0.36060 Eigenvalues --- 0.36078 0.36368 0.36380 0.42598 0.44513 Eigenvalues --- 0.46489 0.469861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 D37 D24 D36 D40 1 0.24790 0.22552 0.21318 0.21008 0.20556 A16 D23 D35 D39 A1 1 0.20416 0.19895 0.19114 0.18439 0.17740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03540 0.08912 0.00350 -0.06750 2 R2 -0.65236 0.07219 -0.01618 0.00649 3 R3 0.00179 0.00179 -0.00293 0.00942 4 R4 0.00150 -0.00295 -0.00023 0.02133 5 R5 -0.03239 -0.09291 0.00002 0.02219 6 R6 0.00000 0.00040 0.00001 0.02337 7 R7 0.66223 0.16334 0.00027 0.02472 8 R8 -0.00166 0.00023 -0.00082 0.02590 9 R9 -0.00132 -0.00295 0.00109 0.02765 10 R10 -0.03702 0.07391 0.00185 0.03034 11 R11 -0.00136 -0.00430 0.00249 0.03276 12 R12 -0.00163 0.00173 0.00062 0.03616 13 R13 0.03417 -0.11228 0.00116 0.04282 14 R14 0.00000 0.00120 0.00054 0.05477 15 R15 0.00151 -0.00530 -0.00094 0.06204 16 R16 0.00178 -0.00113 0.00078 0.06736 17 A1 0.07589 0.17740 0.00010 0.08078 18 A2 0.00111 -0.08825 0.00532 0.09363 19 A3 -0.00520 0.02087 0.00142 0.09854 20 A4 -0.02331 -0.05770 -0.00069 0.11617 21 A5 0.00417 0.05456 -0.00032 0.12308 22 A6 -0.01597 0.00125 0.00042 0.12776 23 A7 -0.00429 0.04855 0.00170 0.13336 24 A8 0.00596 -0.03533 0.00032 0.14345 25 A9 -0.00127 -0.00939 -0.00003 0.15538 26 A10 -0.07209 -0.17089 0.00038 0.15569 27 A11 -0.00544 0.06427 0.00101 0.18214 28 A12 0.00941 0.00893 -0.01203 0.22430 29 A13 0.01772 0.09282 -0.00001 0.36028 30 A14 -0.00522 -0.09687 -0.00007 0.36029 31 A15 0.01456 0.00162 0.00030 0.36030 32 A16 -0.07555 0.20416 0.00057 0.36042 33 A17 -0.00333 0.00073 0.00008 0.36058 34 A18 0.02369 0.00022 0.00021 0.36059 35 A19 0.00444 0.03720 -0.00020 0.36060 36 A20 -0.00428 -0.10542 0.00047 0.36078 37 A21 0.01591 0.00740 -0.00035 0.36368 38 A22 0.00268 0.03484 -0.00045 0.36380 39 A23 -0.00464 -0.02298 -0.00280 0.42598 40 A24 0.00230 -0.01542 -0.00126 0.44513 41 A25 0.07713 -0.11329 -0.00435 0.46489 42 A26 0.00796 -0.10646 0.00172 0.46986 43 A27 -0.02071 0.06449 0.000001000.00000 44 A28 -0.00875 0.02238 0.000001000.00000 45 A29 0.00081 0.04308 0.000001000.00000 46 A30 -0.01462 0.01399 0.000001000.00000 47 D1 0.06630 0.15851 0.000001000.00000 48 D2 0.06452 0.14256 0.000001000.00000 49 D3 0.06139 0.16627 0.000001000.00000 50 D4 0.05961 0.15032 0.000001000.00000 51 D5 -0.00836 -0.05183 0.000001000.00000 52 D6 -0.01014 -0.06778 0.000001000.00000 53 D7 0.00521 0.17377 0.000001000.00000 54 D8 0.04262 0.03648 0.000001000.00000 55 D9 0.08760 0.09985 0.000001000.00000 56 D10 -0.08341 0.10836 0.000001000.00000 57 D11 -0.04600 -0.02893 0.000001000.00000 58 D12 -0.00102 0.03444 0.000001000.00000 59 D13 -0.03851 0.07893 0.000001000.00000 60 D14 -0.00111 -0.05837 0.000001000.00000 61 D15 0.04387 0.00500 0.000001000.00000 62 D16 0.06451 0.15459 0.000001000.00000 63 D17 0.04804 0.09322 0.000001000.00000 64 D18 -0.01354 -0.14520 0.000001000.00000 65 D19 0.06724 0.16690 0.000001000.00000 66 D20 0.05077 0.10553 0.000001000.00000 67 D21 -0.01081 -0.13288 0.000001000.00000 68 D22 -0.00242 0.24790 0.000001000.00000 69 D23 0.04166 0.19895 0.000001000.00000 70 D24 0.08659 0.21318 0.000001000.00000 71 D25 -0.08467 0.13691 0.000001000.00000 72 D26 -0.04059 0.08795 0.000001000.00000 73 D27 0.00434 0.10218 0.000001000.00000 74 D28 -0.04129 0.10703 0.000001000.00000 75 D29 0.00279 0.05808 0.000001000.00000 76 D30 0.04772 0.07230 0.000001000.00000 77 D31 -0.06263 0.09296 0.000001000.00000 78 D32 -0.06449 0.11190 0.000001000.00000 79 D33 0.01101 -0.04808 0.000001000.00000 80 D34 0.00915 -0.02914 0.000001000.00000 81 D35 -0.05560 0.19114 0.000001000.00000 82 D36 -0.05746 0.21008 0.000001000.00000 83 D37 -0.07093 0.22552 0.000001000.00000 84 D38 0.00775 -0.03561 0.000001000.00000 85 D39 -0.05711 0.18439 0.000001000.00000 86 D40 -0.07003 0.20556 0.000001000.00000 87 D41 0.00864 -0.05557 0.000001000.00000 88 D42 -0.05621 0.16443 0.000001000.00000 RFO step: Lambda0=1.814695026D-04 Lambda=-1.42704747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.05332722 RMS(Int)= 0.00513845 Iteration 2 RMS(Cart)= 0.00544958 RMS(Int)= 0.00191579 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00191573 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00191573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59897 0.00082 0.00000 -0.00040 0.00021 2.59918 R2 6.04988 0.00276 0.00000 0.02561 0.02497 6.07486 R3 2.02696 0.00050 0.00000 0.00221 0.00221 2.02917 R4 2.02762 0.00004 0.00000 0.00125 0.00125 2.02887 R5 2.62232 -0.00543 0.00000 -0.01039 -0.01005 2.61227 R6 2.03519 -0.00018 0.00000 -0.00113 -0.00113 2.03406 R7 6.23457 -0.00416 0.00000 -0.23439 -0.23452 6.00004 R8 2.02935 0.00020 0.00000 0.00107 0.00107 2.03042 R9 2.02221 0.00041 0.00000 0.00303 0.00303 2.02524 R10 2.60138 0.00158 0.00000 0.00341 0.00366 2.60504 R11 2.02852 -0.00015 0.00000 -0.00012 -0.00012 2.02841 R12 2.02515 0.00066 0.00000 0.00305 0.00305 2.02819 R13 2.61183 -0.00119 0.00000 0.00705 0.00764 2.61947 R14 2.03567 -0.00060 0.00000 -0.00254 -0.00254 2.03313 R15 2.02511 0.00016 0.00000 0.00133 0.00133 2.02643 R16 2.02876 0.00027 0.00000 0.00191 0.00191 2.03068 A1 1.01718 0.00351 0.00000 -0.00426 -0.00193 1.01526 A2 2.14312 -0.00254 0.00000 -0.02344 -0.02425 2.11886 A3 2.08780 0.00046 0.00000 -0.01723 -0.01916 2.06864 A4 2.43337 0.00075 0.00000 0.04308 0.04238 2.47575 A5 1.56739 0.00062 0.00000 0.04237 0.04003 1.60743 A6 1.99952 0.00022 0.00000 0.00137 -0.00336 1.99616 A7 2.16977 -0.00600 0.00000 -0.05558 -0.05533 2.11444 A8 2.05082 0.00248 0.00000 0.01906 0.01827 2.06909 A9 2.03631 0.00320 0.00000 0.02339 0.02208 2.05839 A10 0.94151 0.00459 0.00000 0.06428 0.06606 1.00757 A11 2.04568 -0.00062 0.00000 0.00508 0.00108 2.04676 A12 2.14526 -0.00089 0.00000 -0.05054 -0.05823 2.08703 A13 2.32175 0.00122 0.00000 0.02252 0.02015 2.34191 A14 1.72312 -0.00021 0.00000 0.04411 0.04876 1.77188 A15 2.03728 -0.00060 0.00000 -0.01681 -0.02284 2.01444 A16 0.98465 0.00468 0.00000 0.03164 0.03403 1.01868 A17 1.57176 0.00019 0.00000 0.03611 0.03584 1.60759 A18 2.40503 0.00119 0.00000 0.04975 0.04885 2.45388 A19 2.07591 0.00042 0.00000 -0.02414 -0.02852 2.04740 A20 2.15490 -0.00208 0.00000 -0.01375 -0.01744 2.13747 A21 2.01516 -0.00022 0.00000 -0.00680 -0.01239 2.00276 A22 2.14562 -0.00576 0.00000 -0.05220 -0.05204 2.09358 A23 2.05802 0.00240 0.00000 0.01691 0.01621 2.07423 A24 2.05178 0.00302 0.00000 0.02345 0.02268 2.07445 A25 0.95315 0.00387 0.00000 0.03622 0.03748 0.99064 A26 1.72335 -0.00056 0.00000 0.02558 0.02674 1.75009 A27 2.34461 0.00121 0.00000 0.03048 0.02957 2.37419 A28 2.11487 -0.00070 0.00000 -0.03710 -0.04003 2.07485 A29 2.07061 -0.00080 0.00000 0.00076 -0.00187 2.06874 A30 2.02504 -0.00040 0.00000 -0.01390 -0.01710 2.00793 D1 0.82683 -0.00069 0.00000 -0.06363 -0.06450 0.76233 D2 -2.06169 0.00031 0.00000 -0.00564 -0.00663 -2.06832 D3 3.12371 0.00197 0.00000 -0.00659 -0.00748 3.11623 D4 0.23518 0.00297 0.00000 0.05139 0.05039 0.28557 D5 -0.37994 -0.00413 0.00000 -0.13648 -0.13604 -0.51599 D6 3.01472 -0.00314 0.00000 -0.07850 -0.07818 2.93654 D7 3.05453 0.00008 0.00000 -0.00464 -0.00455 3.04998 D8 0.92138 0.00157 0.00000 0.07056 0.07068 0.99206 D9 -1.52968 0.00161 0.00000 0.01089 0.01088 -1.51879 D10 1.22372 0.00066 0.00000 0.05082 0.05153 1.27525 D11 -0.90943 0.00215 0.00000 0.12602 0.12676 -0.78267 D12 2.92269 0.00219 0.00000 0.06636 0.06696 2.98966 D13 -1.03523 -0.00138 0.00000 -0.05675 -0.05712 -1.09234 D14 3.11481 0.00011 0.00000 0.01845 0.01811 3.13292 D15 0.66375 0.00014 0.00000 -0.04122 -0.04169 0.62207 D16 -0.88862 0.00086 0.00000 0.02648 0.02757 -0.86105 D17 -3.07169 -0.00152 0.00000 -0.00633 -0.00592 -3.07761 D18 0.43191 0.00528 0.00000 0.19404 0.19094 0.62285 D19 2.00181 -0.00021 0.00000 -0.03152 -0.03036 1.97145 D20 -0.18125 -0.00259 0.00000 -0.06433 -0.06386 -0.24511 D21 -2.96084 0.00422 0.00000 0.13604 0.13301 -2.82783 D22 2.99274 0.00112 0.00000 0.00892 0.01002 3.00276 D23 -1.10063 -0.00070 0.00000 -0.06656 -0.06622 -1.16686 D24 1.16597 0.00028 0.00000 0.01932 0.02011 1.18608 D25 -1.62537 0.00339 0.00000 0.05796 0.05821 -1.56716 D26 0.56444 0.00157 0.00000 -0.01752 -0.01803 0.54641 D27 2.83104 0.00255 0.00000 0.06836 0.06830 2.89934 D28 0.81758 0.00355 0.00000 0.12812 0.12842 0.94599 D29 3.00738 0.00173 0.00000 0.05264 0.05217 3.05956 D30 -1.00920 0.00271 0.00000 0.13852 0.13850 -0.87069 D31 0.83829 -0.00083 0.00000 -0.04928 -0.04889 0.78940 D32 -2.04592 0.00018 0.00000 0.00060 0.00048 -2.04544 D33 -0.35797 -0.00472 0.00000 -0.15202 -0.15064 -0.50861 D34 3.04101 -0.00370 0.00000 -0.10214 -0.10127 2.93974 D35 3.08679 0.00277 0.00000 0.02679 0.02625 3.11304 D36 0.20258 0.00379 0.00000 0.07667 0.07562 0.27820 D37 -0.93312 0.00192 0.00000 0.05846 0.05872 -0.87441 D38 0.42416 0.00471 0.00000 0.15538 0.15397 0.57813 D39 -3.13353 -0.00056 0.00000 0.01540 0.01556 -3.11797 D40 1.95195 0.00083 0.00000 0.00789 0.00845 1.96040 D41 -2.97395 0.00362 0.00000 0.10482 0.10370 -2.87026 D42 -0.24846 -0.00165 0.00000 -0.03517 -0.03471 -0.28317 Item Value Threshold Converged? Maximum Force 0.006000 0.000450 NO RMS Force 0.002408 0.000300 NO Maximum Displacement 0.168203 0.001800 NO RMS Displacement 0.053117 0.001200 NO Predicted change in Energy=-8.903402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354624 0.769867 0.425001 2 6 0 -0.665166 1.062333 -0.728651 3 6 0 -0.212558 0.059046 -1.564988 4 6 0 0.308517 0.019208 1.566795 5 6 0 0.621470 -1.059817 0.767983 6 6 0 1.277712 -0.861756 -0.436827 7 1 0 -1.687995 1.544864 1.089282 8 1 0 -0.229718 2.041089 -0.833617 9 1 0 0.115299 -1.994196 0.936095 10 1 0 1.983330 -0.058195 -0.516264 11 1 0 1.490864 -1.716812 -1.051794 12 1 0 -1.947314 -0.124831 0.455224 13 1 0 0.370869 0.354554 -2.417474 14 1 0 -0.801419 -0.826858 -1.695295 15 1 0 0.951994 0.876498 1.510673 16 1 0 -0.221214 -0.085052 2.494391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375429 0.000000 3 C 2.402007 1.382352 0.000000 4 C 2.152491 2.702821 3.175086 0.000000 5 C 2.714835 2.898080 2.718495 1.378527 0.000000 6 C 3.214675 2.749919 2.083633 2.393730 1.386164 7 H 1.073791 2.141004 3.380787 2.557676 3.495888 8 H 2.113182 1.076380 2.112745 3.184285 3.592389 9 H 3.172055 3.566915 3.252493 2.118706 1.075888 10 H 3.565614 2.883613 2.436286 2.673972 2.123017 11 H 4.057252 3.532214 2.513700 3.356891 2.121103 12 H 1.073629 2.110645 2.669166 2.518951 2.751486 13 H 3.351041 2.103911 1.074451 3.998843 3.494336 14 H 2.711314 2.126502 1.071711 3.548101 2.854229 15 H 2.551575 2.768449 3.388819 1.073386 2.100036 16 H 2.509557 3.449868 4.061945 1.073275 2.154244 6 7 8 9 10 6 C 0.000000 7 H 4.112937 0.000000 8 H 3.294889 2.463808 0.000000 9 H 2.125686 3.974957 4.419778 0.000000 10 H 1.072342 4.315809 3.066804 3.057285 0.000000 11 H 1.074587 5.032682 4.138819 2.433275 1.811167 12 H 3.426311 1.804760 3.049992 2.824914 4.049469 13 H 2.494942 4.237110 2.390336 4.102240 2.526855 14 H 2.430585 3.763636 3.048680 3.021137 3.120222 15 H 2.630661 2.755689 2.872004 3.044845 2.458817 16 H 3.382615 2.604305 3.949200 2.487239 3.731592 11 12 13 14 15 11 H 0.000000 12 H 4.077570 0.000000 13 H 2.722137 3.722388 0.000000 14 H 2.541785 2.535873 1.814259 0.000000 15 H 3.685360 3.243859 4.005055 4.031638 0.000000 16 H 4.262543 2.671930 4.966914 4.294227 1.807953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.143429 -1.094110 -0.309401 2 6 0 -1.416190 0.110197 0.296444 3 6 0 -0.894037 1.292160 -0.194696 4 6 0 0.906739 -1.271321 0.321970 5 6 0 1.403883 -0.155237 -0.316420 6 6 0 1.144614 1.107127 0.194135 7 1 0 -1.527996 -2.017107 0.082022 8 1 0 -1.790938 0.105248 1.305470 9 1 0 1.735263 -0.244972 -1.336062 10 1 0 1.062025 1.229291 1.256290 11 1 0 1.524668 1.962351 -0.333965 12 1 0 -0.955280 -1.105319 -1.366356 13 1 0 -1.097431 2.188810 0.361266 14 1 0 -0.782887 1.422131 -1.252673 15 1 0 0.762117 -1.207840 1.383672 16 1 0 1.060978 -2.265495 -0.051857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6148679 3.8429111 2.4247452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2846787907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983240 0.003934 -0.001037 0.182269 Ang= 21.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. 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) = -231.616214789 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002255738 0.001656394 -0.000898089 2 6 -0.003008512 0.008319955 0.006066523 3 6 0.013199605 -0.008261449 -0.001465266 4 6 -0.001996518 -0.004471972 -0.001516900 5 6 -0.002676609 0.001289487 0.010547412 6 6 -0.008365529 0.003822289 -0.009939845 7 1 0.001195700 0.001726904 -0.000616056 8 1 -0.000055748 -0.000202922 0.001010999 9 1 0.000106423 0.000197221 -0.000478159 10 1 0.001364588 0.000287099 -0.000477922 11 1 0.001319641 0.000937062 -0.001691217 12 1 0.001852481 -0.001301215 0.003108183 13 1 -0.001281676 -0.003191506 -0.003215566 14 1 -0.000552772 -0.001136469 -0.000896029 15 1 -0.004456627 0.003991277 -0.000275734 16 1 0.001099815 -0.003662155 0.000737668 ------------------------------------------------------------------- Cartesian Forces: Max 0.013199605 RMS 0.004088274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014990952 RMS 0.003164721 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06842 0.00507 0.00926 0.02150 0.02245 Eigenvalues --- 0.02338 0.02428 0.02529 0.02845 0.03058 Eigenvalues --- 0.03371 0.03804 0.04566 0.06051 0.06415 Eigenvalues --- 0.07196 0.08084 0.09272 0.09432 0.11184 Eigenvalues --- 0.11883 0.12631 0.13151 0.15049 0.15256 Eigenvalues --- 0.15308 0.18262 0.23452 0.36028 0.36029 Eigenvalues --- 0.36031 0.36047 0.36058 0.36059 0.36061 Eigenvalues --- 0.36078 0.36368 0.36380 0.43236 0.44454 Eigenvalues --- 0.46959 0.471951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 R7 D23 D37 A16 1 0.22949 0.22446 0.20121 0.19993 0.19702 D40 A10 D24 D36 D1 1 0.19592 -0.18747 0.18710 0.18530 0.18525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03417 0.08628 -0.00684 -0.06842 2 R2 -0.65853 0.08605 -0.01013 0.00507 3 R3 0.00169 0.00120 -0.00135 0.00926 4 R4 0.00140 -0.00322 0.00011 0.02150 5 R5 -0.02979 -0.09776 0.00003 0.02245 6 R6 0.00000 0.00073 0.00014 0.02338 7 R7 0.65451 0.22446 0.00011 0.02428 8 R8 -0.00174 -0.00040 -0.00067 0.02529 9 R9 -0.00145 -0.00410 0.00161 0.02845 10 R10 -0.03542 0.07333 0.00100 0.03058 11 R11 -0.00145 -0.00452 0.00020 0.03371 12 R12 -0.00173 0.00108 -0.00002 0.03804 13 R13 0.03123 -0.11744 0.00291 0.04566 14 R14 0.00000 0.00169 -0.00316 0.06051 15 R15 0.00139 -0.00603 -0.00287 0.06415 16 R16 0.00170 -0.00163 -0.00923 0.07196 17 A1 0.07426 0.17582 -0.00036 0.08084 18 A2 -0.00121 -0.08987 0.00188 0.09272 19 A3 -0.01083 0.01567 0.00196 0.09432 20 A4 -0.02114 -0.06877 -0.00161 0.11184 21 A5 0.00706 0.05260 -0.00037 0.11883 22 A6 -0.01546 -0.00295 -0.00129 0.12631 23 A7 -0.00287 0.05144 -0.00382 0.13151 24 A8 0.00742 -0.03383 0.00123 0.15049 25 A9 -0.00459 -0.00817 0.00091 0.15256 26 A10 -0.07579 -0.18747 -0.00014 0.15308 27 A11 -0.00298 0.07201 0.00406 0.18262 28 A12 0.01733 0.04352 0.01267 0.23452 29 A13 0.01953 0.08838 -0.00009 0.36028 30 A14 -0.01146 -0.12147 0.00009 0.36029 31 A15 0.01630 0.02098 -0.00072 0.36031 32 A16 -0.07648 0.19702 0.00184 0.36047 33 A17 -0.00961 -0.00243 -0.00007 0.36058 34 A18 0.02476 -0.01177 -0.00013 0.36059 35 A19 0.00955 0.02850 0.00063 0.36061 36 A20 0.00131 -0.11077 0.00036 0.36078 37 A21 0.01603 0.00248 -0.00005 0.36368 38 A22 0.00359 0.03826 -0.00045 0.36380 39 A23 -0.00743 -0.02075 0.01084 0.43236 40 A24 0.00349 -0.01757 -0.00003 0.44454 41 A25 0.07468 -0.12539 0.00423 0.46959 42 A26 0.01257 -0.11611 0.01638 0.47195 43 A27 -0.02046 0.05662 0.000001000.00000 44 A28 -0.01530 0.04384 0.000001000.00000 45 A29 0.00102 0.05059 0.000001000.00000 46 A30 -0.01597 0.02699 0.000001000.00000 47 D1 0.06374 0.18525 0.000001000.00000 48 D2 0.06468 0.15249 0.000001000.00000 49 D3 0.05674 0.16950 0.000001000.00000 50 D4 0.05768 0.13674 0.000001000.00000 51 D5 -0.01096 -0.00823 0.000001000.00000 52 D6 -0.01002 -0.04100 0.000001000.00000 53 D7 0.00632 0.16713 0.000001000.00000 54 D8 0.04347 0.02157 0.000001000.00000 55 D9 0.08950 0.09601 0.000001000.00000 56 D10 -0.08650 0.08491 0.000001000.00000 57 D11 -0.04935 -0.06065 0.000001000.00000 58 D12 -0.00332 0.01379 0.000001000.00000 59 D13 -0.03835 0.08653 0.000001000.00000 60 D14 -0.00120 -0.05903 0.000001000.00000 61 D15 0.04483 0.01541 0.000001000.00000 62 D16 0.06560 0.13723 0.000001000.00000 63 D17 0.05393 0.09241 0.000001000.00000 64 D18 -0.00891 -0.17210 0.000001000.00000 65 D19 0.06673 0.16530 0.000001000.00000 66 D20 0.05506 0.12047 0.000001000.00000 67 D21 -0.00779 -0.14404 0.000001000.00000 68 D22 -0.00586 0.22949 0.000001000.00000 69 D23 0.03762 0.20121 0.000001000.00000 70 D24 0.08435 0.18710 0.000001000.00000 71 D25 -0.08755 0.12501 0.000001000.00000 72 D26 -0.04408 0.09672 0.000001000.00000 73 D27 0.00265 0.08261 0.000001000.00000 74 D28 -0.04119 0.08484 0.000001000.00000 75 D29 0.00228 0.05655 0.000001000.00000 76 D30 0.04901 0.04244 0.000001000.00000 77 D31 -0.06747 0.11055 0.000001000.00000 78 D32 -0.06676 0.11401 0.000001000.00000 79 D33 0.00738 -0.00335 0.000001000.00000 80 D34 0.00808 0.00010 0.000001000.00000 81 D35 -0.06036 0.18185 0.000001000.00000 82 D36 -0.05965 0.18530 0.000001000.00000 83 D37 -0.06522 0.19993 0.000001000.00000 84 D38 0.01019 -0.06838 0.000001000.00000 85 D39 -0.05300 0.17368 0.000001000.00000 86 D40 -0.06783 0.19592 0.000001000.00000 87 D41 0.00758 -0.07239 0.000001000.00000 88 D42 -0.05561 0.16968 0.000001000.00000 RFO step: Lambda0=6.771406980D-04 Lambda=-1.01998260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.07722963 RMS(Int)= 0.00395149 Iteration 2 RMS(Cart)= 0.00328678 RMS(Int)= 0.00125820 Iteration 3 RMS(Cart)= 0.00001864 RMS(Int)= 0.00125809 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59918 0.00032 0.00000 0.02385 0.02233 2.62151 R2 6.07486 -0.00692 0.00000 -0.19843 -0.19704 5.87782 R3 2.02917 0.00049 0.00000 0.00298 0.00298 2.03215 R4 2.02887 0.00015 0.00000 0.00075 0.00075 2.02961 R5 2.61227 0.01499 0.00000 0.02551 0.02366 2.63593 R6 2.03406 -0.00031 0.00000 -0.00132 -0.00132 2.03275 R7 6.00004 -0.00248 0.00000 -0.13660 -0.13496 5.86508 R8 2.03042 0.00098 0.00000 0.00366 0.00366 2.03407 R9 2.02524 0.00135 0.00000 0.00672 0.00672 2.03196 R10 2.60504 -0.00334 0.00000 0.00982 0.00798 2.61302 R11 2.02841 0.00053 0.00000 0.00110 0.00110 2.02951 R12 2.02819 0.00045 0.00000 0.00302 0.00302 2.03121 R13 2.61947 0.01053 0.00000 0.01115 0.00959 2.62906 R14 2.03313 -0.00030 0.00000 -0.00189 -0.00189 2.03124 R15 2.02643 0.00115 0.00000 0.00469 0.00469 2.03112 R16 2.03068 0.00048 0.00000 0.00191 0.00191 2.03259 A1 1.01526 -0.00664 0.00000 -0.00108 -0.00169 1.01357 A2 2.11886 0.00373 0.00000 -0.03543 -0.03448 2.08439 A3 2.06864 -0.00039 0.00000 0.01092 0.01091 2.07955 A4 2.47575 0.00299 0.00000 0.03499 0.03479 2.51054 A5 1.60743 -0.00060 0.00000 0.02110 0.02038 1.62781 A6 1.99616 -0.00120 0.00000 -0.00582 -0.00825 1.98791 A7 2.11444 0.00357 0.00000 0.01314 0.01110 2.12554 A8 2.06909 -0.00242 0.00000 -0.02737 -0.02781 2.04128 A9 2.05839 -0.00162 0.00000 -0.00667 -0.00709 2.05129 A10 1.00757 -0.00142 0.00000 0.00780 0.00724 1.01481 A11 2.04676 0.00058 0.00000 -0.00389 -0.00380 2.04297 A12 2.08703 0.00158 0.00000 -0.00629 -0.00686 2.08017 A13 2.34191 0.00316 0.00000 0.08698 0.08773 2.42964 A14 1.77188 -0.00044 0.00000 -0.01763 -0.01867 1.75321 A15 2.01444 -0.00218 0.00000 -0.03322 -0.03517 1.97927 A16 1.01868 -0.00677 0.00000 0.01540 0.01395 1.03264 A17 1.60759 -0.00108 0.00000 -0.00601 -0.00575 1.60184 A18 2.45388 0.00474 0.00000 0.07205 0.07230 2.52618 A19 2.04740 0.00046 0.00000 0.02519 0.02458 2.07198 A20 2.13747 0.00337 0.00000 -0.04199 -0.04007 2.09740 A21 2.00276 -0.00200 0.00000 -0.01774 -0.02064 1.98212 A22 2.09358 0.00333 0.00000 0.00658 0.00038 2.09395 A23 2.07423 -0.00137 0.00000 -0.01440 -0.01388 2.06035 A24 2.07445 -0.00257 0.00000 -0.01770 -0.01634 2.05811 A25 0.99064 -0.00022 0.00000 0.04170 0.03959 1.03023 A26 1.75009 -0.00046 0.00000 -0.02576 -0.02608 1.72402 A27 2.37419 0.00156 0.00000 0.05334 0.05492 2.42910 A28 2.07485 0.00119 0.00000 -0.00310 -0.00385 2.07100 A29 2.06874 -0.00011 0.00000 -0.01048 -0.01068 2.05806 A30 2.00793 -0.00105 0.00000 -0.01948 -0.02016 1.98778 D1 0.76233 -0.00495 0.00000 -0.09042 -0.09122 0.67111 D2 -2.06832 -0.00292 0.00000 -0.01247 -0.01288 -2.08120 D3 3.11623 -0.00397 0.00000 -0.03913 -0.04013 3.07610 D4 0.28557 -0.00194 0.00000 0.03882 0.03821 0.32379 D5 -0.51599 0.00059 0.00000 -0.11024 -0.10964 -0.62563 D6 2.93654 0.00262 0.00000 -0.03228 -0.03129 2.90525 D7 3.04998 0.00031 0.00000 0.03150 0.02936 3.07934 D8 0.99206 -0.00144 0.00000 0.02452 0.02345 1.01551 D9 -1.51879 -0.00085 0.00000 0.02788 0.02675 -1.49204 D10 1.27525 0.00301 0.00000 0.10458 0.10449 1.37974 D11 -0.78267 0.00125 0.00000 0.09760 0.09858 -0.68409 D12 2.98966 0.00184 0.00000 0.10095 0.10188 3.09154 D13 -1.09234 0.00262 0.00000 0.03025 0.02888 -1.06347 D14 3.13292 0.00086 0.00000 0.02327 0.02296 -3.12730 D15 0.62207 0.00145 0.00000 0.02662 0.02627 0.64833 D16 -0.86105 0.00320 0.00000 0.12782 0.12952 -0.73153 D17 -3.07761 -0.00010 0.00000 0.02101 0.02272 -3.05489 D18 0.62285 0.00064 0.00000 0.11341 0.11379 0.73664 D19 1.97145 0.00103 0.00000 0.04673 0.04721 2.01866 D20 -0.24511 -0.00226 0.00000 -0.06008 -0.05959 -0.30470 D21 -2.82783 -0.00152 0.00000 0.03233 0.03148 -2.79635 D22 3.00276 0.00068 0.00000 0.06745 0.06746 3.07022 D23 -1.16686 0.00422 0.00000 0.09730 0.09665 -1.07020 D24 1.18608 0.00427 0.00000 0.14184 0.14290 1.32898 D25 -1.56716 -0.00130 0.00000 0.02528 0.02471 -1.54245 D26 0.54641 0.00223 0.00000 0.05513 0.05390 0.60031 D27 2.89934 0.00229 0.00000 0.09967 0.10015 2.99949 D28 0.94599 -0.00161 0.00000 0.06503 0.06508 1.01107 D29 3.05956 0.00192 0.00000 0.09488 0.09428 -3.12935 D30 -0.87069 0.00198 0.00000 0.13942 0.14052 -0.73017 D31 0.78940 -0.00629 0.00000 -0.13506 -0.13381 0.65558 D32 -2.04544 -0.00361 0.00000 -0.03888 -0.03736 -2.08280 D33 -0.50861 0.00034 0.00000 -0.11798 -0.11677 -0.62537 D34 2.93974 0.00302 0.00000 -0.02180 -0.02031 2.91943 D35 3.11304 -0.00338 0.00000 -0.03286 -0.03414 3.07889 D36 0.27820 -0.00071 0.00000 0.06333 0.06231 0.34051 D37 -0.87441 0.00324 0.00000 0.15900 0.16026 -0.71414 D38 0.57813 0.00162 0.00000 0.15281 0.15300 0.73113 D39 -3.11797 0.00135 0.00000 0.08311 0.08420 -3.03377 D40 1.96040 0.00077 0.00000 0.06338 0.06435 2.02475 D41 -2.87026 -0.00085 0.00000 0.05719 0.05709 -2.81317 D42 -0.28317 -0.00112 0.00000 -0.01251 -0.01171 -0.29488 Item Value Threshold Converged? Maximum Force 0.014991 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.338355 0.001800 NO RMS Displacement 0.077604 0.001200 NO Predicted change in Energy=-6.607608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271040 0.789290 0.472661 2 6 0 -0.641614 1.051470 -0.735452 3 6 0 -0.143530 0.027985 -1.541714 4 6 0 0.208609 0.002744 1.541808 5 6 0 0.636436 -1.062437 0.770862 6 6 0 1.207547 -0.832407 -0.476723 7 1 0 -1.586649 1.609164 1.092829 8 1 0 -0.223298 2.034086 -0.864194 9 1 0 0.198595 -2.026897 0.953880 10 1 0 1.903826 -0.020549 -0.583140 11 1 0 1.435614 -1.685262 -1.091163 12 1 0 -1.886286 -0.086426 0.562788 13 1 0 0.402797 0.320069 -2.421953 14 1 0 -0.728741 -0.863648 -1.678510 15 1 0 0.772944 0.916192 1.518394 16 1 0 -0.285163 -0.173430 2.480158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387246 0.000000 3 C 2.430755 1.394873 0.000000 4 C 1.987735 2.647379 3.103666 0.000000 5 C 2.675122 2.893267 2.673082 1.382752 0.000000 6 C 3.110406 2.652420 1.923509 2.402045 1.391240 7 H 1.075366 2.132305 3.394634 2.450534 3.490447 8 H 2.105816 1.075684 2.118923 3.178323 3.605690 9 H 3.212835 3.610559 3.250780 2.113103 1.074887 10 H 3.442431 2.766169 2.261169 2.718402 2.127235 11 H 3.986845 3.454144 2.373164 3.359679 2.119843 12 H 1.074025 2.128249 2.734815 2.314091 2.712935 13 H 3.376490 2.114244 1.076386 3.981181 3.487115 14 H 2.766555 2.136499 1.075265 3.464059 2.811164 15 H 2.299463 2.664413 3.315584 1.073968 2.119530 16 H 2.434919 3.459420 4.029402 1.074872 2.135737 6 7 8 9 10 6 C 0.000000 7 H 4.028932 0.000000 8 H 3.227109 2.422648 0.000000 9 H 2.119295 4.053066 4.469336 0.000000 10 H 1.074822 4.200983 2.970719 3.048881 0.000000 11 H 1.075599 4.975655 4.078854 2.414359 1.802382 12 H 3.347965 1.801597 3.049324 2.874910 3.960106 13 H 2.399946 4.239499 2.399263 4.116575 2.397986 14 H 2.279140 3.811971 3.052121 3.023669 2.973392 15 H 2.688302 2.495795 2.814056 3.051282 2.563752 16 H 3.377215 2.606951 4.007698 2.449262 3.768135 11 12 13 14 15 11 H 0.000000 12 H 4.040650 0.000000 13 H 2.618981 3.783360 0.000000 14 H 2.388400 2.639583 1.798408 0.000000 15 H 3.743860 2.998321 4.002337 3.955133 0.000000 16 H 4.242764 2.499495 4.974688 4.238830 1.797736 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994916 -1.178208 -0.289298 2 6 0 -1.419170 0.036401 0.229531 3 6 0 -0.894862 1.249410 -0.216990 4 6 0 0.906545 -1.227032 0.287899 5 6 0 1.435033 -0.060804 -0.234226 6 6 0 0.977386 1.172934 0.217437 7 1 0 -1.380072 -2.092960 0.124580 8 1 0 -1.869449 0.018831 1.206278 9 1 0 1.890371 -0.103359 -1.206975 10 1 0 0.807322 1.305670 1.270386 11 1 0 1.336038 2.056217 -0.280652 12 1 0 -0.745906 -1.243324 -1.332027 13 1 0 -1.217740 2.140040 0.294022 14 1 0 -0.734884 1.395512 -1.270202 15 1 0 0.638440 -1.251874 1.327567 16 1 0 1.215775 -2.180954 -0.099090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6251550 4.1402504 2.4936455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1666937035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999278 0.000068 0.021430 -0.031386 Ang= 4.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724623. 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) = -231.616176575 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009305974 -0.005632838 -0.011251864 2 6 -0.001099145 0.006041920 0.009697592 3 6 -0.005013841 -0.011030646 -0.000959032 4 6 0.012877604 0.004865093 0.006863553 5 6 -0.011973523 0.000500683 0.004003694 6 6 0.009046649 0.008958956 -0.010724139 7 1 0.001153144 0.000387969 0.000338486 8 1 0.000498712 0.000703115 -0.000822566 9 1 -0.000197781 -0.001002919 0.000578862 10 1 0.005069602 -0.003568042 0.003199993 11 1 0.003392522 -0.000131137 0.000191980 12 1 -0.003244536 0.002148948 -0.001938920 13 1 -0.000010427 -0.001673474 -0.000886507 14 1 -0.004026480 0.002877738 -0.002229115 15 1 0.003423565 -0.002074629 0.003731732 16 1 -0.000590091 -0.001370738 0.000206251 ------------------------------------------------------------------- Cartesian Forces: Max 0.012877604 RMS 0.005296610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011521874 RMS 0.004187161 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 --- -0.06438 0.00392 0.00919 0.02110 0.02212 Eigenvalues --- 0.02275 0.02296 0.02523 0.02700 0.03046 Eigenvalues --- 0.03336 0.03773 0.04434 0.05799 0.06634 Eigenvalues --- 0.08170 0.09121 0.09265 0.09568 0.11091 Eigenvalues --- 0.11831 0.12637 0.14005 0.14836 0.14952 Eigenvalues --- 0.16530 0.18937 0.25098 0.36028 0.36029 Eigenvalues --- 0.36031 0.36047 0.36058 0.36060 0.36061 Eigenvalues --- 0.36079 0.36369 0.36388 0.43304 0.44574 Eigenvalues --- 0.47169 0.472701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D22 D1 D18 D23 1 0.26758 0.23553 0.21369 -0.20371 0.19583 A16 A10 D35 D3 D40 1 0.18905 -0.18639 0.18180 0.17602 0.17600 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03429 0.08041 -0.00871 -0.06438 2 R2 -0.66121 0.13087 0.00217 0.00392 3 R3 0.00172 0.00075 -0.00001 0.00919 4 R4 0.00142 -0.00344 0.00049 0.02110 5 R5 -0.03086 -0.09975 -0.00058 0.02212 6 R6 0.00000 0.00119 -0.00037 0.02275 7 R7 0.66032 0.26758 0.00007 0.02296 8 R8 -0.00173 -0.00082 0.00164 0.02523 9 R9 -0.00143 -0.00520 -0.00173 0.02700 10 R10 -0.03405 0.07081 0.00086 0.03046 11 R11 -0.00143 -0.00468 -0.00017 0.03336 12 R12 -0.00172 0.00075 0.00025 0.03773 13 R13 0.03016 -0.11651 0.00238 0.04434 14 R14 0.00000 0.00233 -0.00037 0.05799 15 R15 0.00143 -0.00672 -0.00229 0.06634 16 R16 0.00172 -0.00174 -0.00047 0.08170 17 A1 0.07334 0.17288 -0.00209 0.09121 18 A2 -0.00536 -0.08415 -0.00866 0.09265 19 A3 -0.01189 0.00758 -0.01116 0.09568 20 A4 -0.01329 -0.07555 0.00455 0.11091 21 A5 0.00363 0.05035 0.00009 0.11831 22 A6 -0.01475 -0.00349 -0.00014 0.12637 23 A7 -0.00096 0.04968 0.01486 0.14005 24 A8 0.01181 -0.02490 0.00119 0.14836 25 A9 -0.01066 -0.00513 -0.00175 0.14952 26 A10 -0.07376 -0.18639 0.00804 0.16530 27 A11 0.00195 0.08121 -0.01294 0.18937 28 A12 0.01824 0.05217 -0.02277 0.25098 29 A13 0.01234 0.06800 0.00022 0.36028 30 A14 -0.00738 -0.11668 0.00007 0.36029 31 A15 0.01606 0.03467 -0.00003 0.36031 32 A16 -0.07277 0.18905 0.00026 0.36047 33 A17 -0.00475 -0.00301 -0.00010 0.36058 34 A18 0.01550 -0.02219 0.00056 0.36060 35 A19 0.01085 0.01966 -0.00018 0.36061 36 A20 0.00597 -0.10460 0.00087 0.36079 37 A21 0.01522 0.00276 0.00016 0.36369 38 A22 0.00076 0.03530 0.00176 0.36388 39 A23 -0.01218 -0.01027 -0.00162 0.43304 40 A24 0.01108 -0.01605 0.00085 0.44574 41 A25 0.07362 -0.13677 0.00019 0.47169 42 A26 0.00796 -0.10729 0.01535 0.47270 43 A27 -0.01427 0.04159 0.000001000.00000 44 A28 -0.01693 0.05279 0.000001000.00000 45 A29 -0.00118 0.05645 0.000001000.00000 46 A30 -0.01665 0.03610 0.000001000.00000 47 D1 0.05638 0.21369 0.000001000.00000 48 D2 0.05807 0.15941 0.000001000.00000 49 D3 0.05343 0.17602 0.000001000.00000 50 D4 0.05512 0.12175 0.000001000.00000 51 D5 -0.01359 0.01891 0.000001000.00000 52 D6 -0.01190 -0.03537 0.000001000.00000 53 D7 0.00512 0.17210 0.000001000.00000 54 D8 0.04062 0.02571 0.000001000.00000 55 D9 0.08937 0.09535 0.000001000.00000 56 D10 -0.08675 0.06101 0.000001000.00000 57 D11 -0.05124 -0.08538 0.000001000.00000 58 D12 -0.00250 -0.01574 0.000001000.00000 59 D13 -0.03627 0.08871 0.000001000.00000 60 D14 -0.00077 -0.05768 0.000001000.00000 61 D15 0.04797 0.01195 0.000001000.00000 62 D16 0.05552 0.10401 0.000001000.00000 63 D17 0.05033 0.07580 0.000001000.00000 64 D18 -0.01290 -0.20371 0.000001000.00000 65 D19 0.05859 0.15449 0.000001000.00000 66 D20 0.05340 0.12628 0.000001000.00000 67 D21 -0.00983 -0.15323 0.000001000.00000 68 D22 -0.00485 0.23553 0.000001000.00000 69 D23 0.03690 0.19583 0.000001000.00000 70 D24 0.08716 0.16070 0.000001000.00000 71 D25 -0.08930 0.12644 0.000001000.00000 72 D26 -0.04756 0.08674 0.000001000.00000 73 D27 0.00270 0.05161 0.000001000.00000 74 D28 -0.03985 0.08052 0.000001000.00000 75 D29 0.00190 0.04082 0.000001000.00000 76 D30 0.05216 0.00569 0.000001000.00000 77 D31 -0.05752 0.14482 0.000001000.00000 78 D32 -0.05911 0.12436 0.000001000.00000 79 D33 0.01215 0.02271 0.000001000.00000 80 D34 0.01056 0.00225 0.000001000.00000 81 D35 -0.05524 0.18180 0.000001000.00000 82 D36 -0.05682 0.16134 0.000001000.00000 83 D37 -0.05532 0.15427 0.000001000.00000 84 D38 0.01277 -0.10907 0.000001000.00000 85 D39 -0.05108 0.14638 0.000001000.00000 86 D40 -0.05900 0.17600 0.000001000.00000 87 D41 0.00908 -0.08735 0.000001000.00000 88 D42 -0.05476 0.16810 0.000001000.00000 RFO step: Lambda0=1.157523659D-03 Lambda=-8.19228633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06140274 RMS(Int)= 0.00162792 Iteration 2 RMS(Cart)= 0.00189527 RMS(Int)= 0.00038253 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00038253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 -0.00948 0.00000 -0.00003 -0.00056 2.62095 R2 5.87782 0.00755 0.00000 0.02369 0.02425 5.90207 R3 2.03215 0.00015 0.00000 0.00088 0.00088 2.03303 R4 2.02961 -0.00006 0.00000 -0.00062 -0.00062 2.02899 R5 2.63593 0.00319 0.00000 -0.00940 -0.00968 2.62625 R6 2.03275 0.00093 0.00000 0.00211 0.00211 2.03486 R7 5.86508 0.00718 0.00000 0.08841 0.08857 5.95365 R8 2.03407 0.00027 0.00000 0.00120 0.00120 2.03528 R9 2.03196 0.00009 0.00000 0.00055 0.00055 2.03250 R10 2.61302 -0.00136 0.00000 0.00937 0.00909 2.62212 R11 2.02951 -0.00005 0.00000 -0.00071 -0.00071 2.02879 R12 2.03121 0.00068 0.00000 0.00211 0.00211 2.03332 R13 2.62906 0.01119 0.00000 -0.00139 -0.00193 2.62714 R14 2.03124 0.00108 0.00000 0.00280 0.00280 2.03404 R15 2.03112 0.00027 0.00000 0.00035 0.00035 2.03147 R16 2.03259 0.00071 0.00000 0.00168 0.00168 2.03427 A1 1.01357 -0.00021 0.00000 0.01395 0.01347 1.02704 A2 2.08439 0.00048 0.00000 -0.01573 -0.01559 2.06880 A3 2.07955 -0.00078 0.00000 -0.01270 -0.01404 2.06551 A4 2.51054 -0.00350 0.00000 -0.03394 -0.03415 2.47639 A5 1.62781 0.00389 0.00000 0.04960 0.05079 1.67860 A6 1.98791 -0.00043 0.00000 -0.00058 -0.00106 1.98685 A7 2.12554 -0.00982 0.00000 -0.02791 -0.02873 2.09681 A8 2.04128 0.00653 0.00000 0.02144 0.02137 2.06265 A9 2.05129 0.00410 0.00000 0.01987 0.02010 2.07140 A10 1.01481 0.00692 0.00000 -0.01750 -0.01782 0.99699 A11 2.04297 -0.00362 0.00000 0.00646 0.00699 2.04995 A12 2.08017 -0.00106 0.00000 -0.02134 -0.02140 2.05877 A13 2.42964 -0.00442 0.00000 0.02056 0.02081 2.45044 A14 1.75321 0.00292 0.00000 0.00322 0.00252 1.75573 A15 1.97927 0.00081 0.00000 -0.00224 -0.00283 1.97645 A16 1.03264 -0.00290 0.00000 0.00420 0.00408 1.03672 A17 1.60184 0.00602 0.00000 0.04471 0.04512 1.64697 A18 2.52618 -0.00397 0.00000 -0.02700 -0.02683 2.49935 A19 2.07198 -0.00141 0.00000 -0.01145 -0.01218 2.05980 A20 2.09740 0.00245 0.00000 -0.00377 -0.00376 2.09364 A21 1.98212 -0.00151 0.00000 -0.00624 -0.00641 1.97571 A22 2.09395 -0.00512 0.00000 -0.01800 -0.01904 2.07491 A23 2.06035 0.00385 0.00000 0.02019 0.02032 2.08067 A24 2.05811 0.00305 0.00000 0.01484 0.01478 2.07290 A25 1.03023 0.00418 0.00000 -0.01133 -0.01130 1.01892 A26 1.72402 0.00562 0.00000 0.02363 0.02369 1.74770 A27 2.42910 -0.00429 0.00000 0.00122 0.00106 2.43017 A28 2.07100 -0.00071 0.00000 -0.02578 -0.02582 2.04518 A29 2.05806 -0.00200 0.00000 0.01390 0.01394 2.07200 A30 1.98778 -0.00114 0.00000 -0.00834 -0.00871 1.97906 D1 0.67111 0.00629 0.00000 0.09270 0.09265 0.76376 D2 -2.08120 0.00287 0.00000 0.04940 0.04959 -2.03161 D3 3.07610 0.00195 0.00000 0.05931 0.05910 3.13520 D4 0.32379 -0.00147 0.00000 0.01601 0.01604 0.33983 D5 -0.62563 0.00037 0.00000 0.00256 0.00291 -0.62271 D6 2.90525 -0.00305 0.00000 -0.04074 -0.04015 2.86510 D7 3.07934 -0.00037 0.00000 0.04386 0.04322 3.12256 D8 1.01551 0.00445 0.00000 0.08663 0.08637 1.10188 D9 -1.49204 0.00289 0.00000 0.05318 0.05274 -1.43930 D10 1.37974 -0.00252 0.00000 0.03801 0.03792 1.41766 D11 -0.68409 0.00230 0.00000 0.08078 0.08107 -0.60302 D12 3.09154 0.00073 0.00000 0.04733 0.04744 3.13898 D13 -1.06347 -0.00399 0.00000 -0.01120 -0.01127 -1.07474 D14 -3.12730 0.00082 0.00000 0.03158 0.03188 -3.09542 D15 0.64833 -0.00074 0.00000 -0.00188 -0.00175 0.64659 D16 -0.73153 -0.00892 0.00000 -0.03498 -0.03411 -0.76564 D17 -3.05489 -0.00585 0.00000 -0.05484 -0.05425 -3.10914 D18 0.73664 0.00002 0.00000 -0.02708 -0.02683 0.70982 D19 2.01866 -0.00499 0.00000 0.00880 0.00937 2.02803 D20 -0.30470 -0.00193 0.00000 -0.01105 -0.01078 -0.31548 D21 -2.79635 0.00394 0.00000 0.01670 0.01664 -2.77970 D22 3.07022 0.00036 0.00000 0.05429 0.05423 3.12446 D23 -1.07020 -0.00449 0.00000 0.00808 0.00841 -1.06179 D24 1.32898 -0.00155 0.00000 0.04560 0.04583 1.37481 D25 -1.54245 0.00440 0.00000 0.03496 0.03450 -1.50795 D26 0.60031 -0.00045 0.00000 -0.01125 -0.01133 0.58898 D27 2.99949 0.00249 0.00000 0.02627 0.02609 3.02558 D28 1.01107 0.00422 0.00000 0.07938 0.07916 1.09024 D29 -3.12935 -0.00064 0.00000 0.03316 0.03334 -3.09602 D30 -0.73017 0.00231 0.00000 0.07068 0.07075 -0.65942 D31 0.65558 0.00912 0.00000 0.08487 0.08452 0.74011 D32 -2.08280 0.00353 0.00000 0.03503 0.03466 -2.04814 D33 -0.62537 0.00185 0.00000 0.01080 0.01091 -0.61447 D34 2.91943 -0.00374 0.00000 -0.03904 -0.03896 2.88047 D35 3.07889 0.00325 0.00000 0.05472 0.05460 3.13349 D36 0.34051 -0.00234 0.00000 0.00488 0.00473 0.34524 D37 -0.71414 -0.01152 0.00000 -0.03681 -0.03702 -0.75116 D38 0.73113 -0.00098 0.00000 0.00475 0.00458 0.73571 D39 -3.03377 -0.00781 0.00000 -0.03183 -0.03174 -3.06551 D40 2.02475 -0.00576 0.00000 0.01419 0.01393 2.03868 D41 -2.81317 0.00479 0.00000 0.05575 0.05552 -2.75764 D42 -0.29488 -0.00205 0.00000 0.01917 0.01921 -0.27568 Item Value Threshold Converged? Maximum Force 0.011522 0.000450 NO RMS Force 0.004187 0.000300 NO Maximum Displacement 0.263106 0.001800 NO RMS Displacement 0.061691 0.001200 NO Predicted change in Energy=-3.836539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268279 0.777145 0.455679 2 6 0 -0.634413 1.055507 -0.746134 3 6 0 -0.216381 0.018218 -1.571172 4 6 0 0.218139 0.002780 1.549215 5 6 0 0.636790 -1.068069 0.772459 6 6 0 1.266582 -0.812321 -0.440252 7 1 0 -1.575747 1.599767 1.077103 8 1 0 -0.190398 2.028194 -0.873525 9 1 0 0.197794 -2.037500 0.933879 10 1 0 1.990837 -0.018138 -0.459576 11 1 0 1.526406 -1.643187 -1.073486 12 1 0 -1.926046 -0.070280 0.500777 13 1 0 0.298424 0.282833 -2.479428 14 1 0 -0.867971 -0.829984 -1.684319 15 1 0 0.822115 0.890362 1.551989 16 1 0 -0.277806 -0.175383 2.487323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386949 0.000000 3 C 2.406364 1.389751 0.000000 4 C 2.001225 2.665278 3.150534 0.000000 5 C 2.671040 2.903731 2.720391 1.387564 0.000000 6 C 3.123238 2.682559 2.041557 2.391987 1.390221 7 H 1.075831 2.122857 3.370836 2.447711 3.479293 8 H 2.119844 1.076800 2.127766 3.184160 3.602825 9 H 3.209404 3.616864 3.266925 2.131149 1.076369 10 H 3.477356 2.850748 2.471594 2.679205 2.110381 11 H 4.000828 3.472642 2.458712 3.361448 2.128307 12 H 1.073695 2.119080 2.687705 2.387906 2.763607 13 H 3.363594 2.114597 1.077022 4.039164 3.537541 14 H 2.706049 2.118919 1.075554 3.511250 2.890804 15 H 2.363147 2.725824 3.404886 1.073590 2.116002 16 H 2.452738 3.478146 4.063574 1.075988 2.138722 6 7 8 9 10 6 C 0.000000 7 H 4.024844 0.000000 8 H 3.221651 2.430575 0.000000 9 H 2.128758 4.049158 4.466237 0.000000 10 H 1.075009 4.207080 3.019373 3.038839 0.000000 11 H 1.076491 4.976459 4.057886 2.439305 1.798156 12 H 3.410137 1.801089 3.050373 2.927154 4.033233 13 H 2.508970 4.230337 2.421601 4.128528 2.652291 14 H 2.470694 3.745676 3.047240 3.073908 3.214322 15 H 2.658139 2.545293 2.864082 3.056830 2.497535 16 H 3.370685 2.612380 4.019788 2.471207 3.722322 11 12 13 14 15 11 H 0.000000 12 H 4.107526 0.000000 13 H 2.682195 3.735583 0.000000 14 H 2.601434 2.543879 1.797509 0.000000 15 H 3.715914 3.095201 4.110435 4.036046 0.000000 16 H 4.253115 2.583429 5.021018 4.263730 1.794571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848157 -1.277420 -0.268691 2 6 0 -1.408924 -0.134853 0.282406 3 6 0 -1.104582 1.115108 -0.243312 4 6 0 1.073701 -1.104314 0.261781 5 6 0 1.427397 0.121170 -0.284500 6 6 0 0.870531 1.278981 0.246619 7 1 0 -1.096896 -2.231219 0.162363 8 1 0 -1.801036 -0.192906 1.283593 9 1 0 1.841469 0.153836 -1.277500 10 1 0 0.798420 1.342771 1.317307 11 1 0 1.090881 2.221828 -0.223825 12 1 0 -0.693848 -1.308204 -1.330794 13 1 0 -1.539889 1.975196 0.237032 14 1 0 -1.044602 1.211313 -1.312874 15 1 0 0.897157 -1.152810 1.319645 16 1 0 1.488547 -2.011840 -0.140769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6333397 3.9851801 2.4672907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6189258112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997911 -0.000663 -0.013189 -0.063232 Ang= -7.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724595. 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) = -231.617356223 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004068630 0.000854870 0.002003388 2 6 0.002002608 0.000004414 -0.000392751 3 6 -0.001121990 0.007459237 -0.002055863 4 6 0.000340721 0.003641830 0.004437750 5 6 -0.003152538 -0.000922733 -0.005043507 6 6 0.002952979 -0.007491491 -0.001129233 7 1 0.000177837 -0.000296920 0.001267314 8 1 0.000862061 -0.001207411 0.000220486 9 1 -0.001617957 0.001519828 -0.000368405 10 1 -0.004668564 0.004115934 -0.005693770 11 1 0.000966494 -0.000258793 0.000531497 12 1 -0.000364725 -0.000549145 0.000929913 13 1 0.002641794 -0.002387740 0.000839603 14 1 0.005141546 -0.003880110 0.004107009 15 1 0.000965660 0.000529680 0.000979188 16 1 -0.001057295 -0.001131451 -0.000632621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491491 RMS 0.002819192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006591425 RMS 0.002418121 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06280 0.00615 0.01059 0.02083 0.02192 Eigenvalues --- 0.02269 0.02296 0.02546 0.02979 0.03376 Eigenvalues --- 0.03548 0.04246 0.04462 0.05891 0.06503 Eigenvalues --- 0.08358 0.09136 0.09470 0.09863 0.11227 Eigenvalues --- 0.11829 0.12466 0.14336 0.15029 0.15112 Eigenvalues --- 0.15883 0.18437 0.28365 0.36028 0.36030 Eigenvalues --- 0.36040 0.36053 0.36060 0.36061 0.36062 Eigenvalues --- 0.36081 0.36369 0.36413 0.44222 0.44492 Eigenvalues --- 0.47176 0.473991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D22 D1 D23 1 0.24425 -0.22816 0.21681 0.20346 0.18803 A10 D35 D21 D24 A16 1 -0.18245 0.17927 -0.17832 0.17419 0.16995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03214 0.08878 -0.00223 -0.06280 2 R2 -0.65673 0.14342 0.00035 0.00615 3 R3 0.00172 0.00167 -0.00104 0.01059 4 R4 0.00144 -0.00207 0.00099 0.02083 5 R5 -0.03266 -0.09970 0.00050 0.02192 6 R6 0.00000 -0.00044 -0.00046 0.02269 7 R7 0.65973 0.24425 0.00018 0.02296 8 R8 -0.00172 -0.00110 -0.00174 0.02546 9 R9 -0.00142 -0.00676 -0.00176 0.02979 10 R10 -0.03181 0.08227 -0.00085 0.03376 11 R11 -0.00141 -0.00266 0.00281 0.03548 12 R12 -0.00171 0.00092 0.00690 0.04246 13 R13 0.03156 -0.11275 -0.00051 0.04462 14 R14 0.00000 0.00075 -0.00096 0.05891 15 R15 0.00144 -0.00715 -0.00390 0.06503 16 R16 0.00173 -0.00165 -0.00088 0.08358 17 A1 0.07449 0.15686 -0.00002 0.09136 18 A2 -0.00491 -0.08276 -0.00091 0.09470 19 A3 -0.01463 0.00801 0.00314 0.09863 20 A4 -0.01719 -0.07241 -0.00301 0.11227 21 A5 0.00924 0.05882 0.00148 0.11829 22 A6 -0.01558 -0.00718 0.00066 0.12466 23 A7 0.00054 0.06019 -0.00258 0.14336 24 A8 0.00817 -0.02713 0.00053 0.15029 25 A9 -0.00846 -0.01577 0.00190 0.15112 26 A10 -0.07362 -0.18245 0.00264 0.15883 27 A11 0.00359 0.09342 -0.00420 0.18437 28 A12 0.01907 0.05990 0.01455 0.28365 29 A13 0.01540 0.06215 0.00002 0.36028 30 A14 -0.01194 -0.13542 -0.00012 0.36030 31 A15 0.01569 0.04400 -0.00072 0.36040 32 A16 -0.07268 0.16995 0.00094 0.36053 33 A17 -0.00927 0.01085 0.00042 0.36060 34 A18 0.01835 -0.02494 -0.00025 0.36061 35 A19 0.01359 0.01810 0.00099 0.36062 36 A20 0.00449 -0.10485 -0.00051 0.36081 37 A21 0.01608 0.00208 -0.00004 0.36369 38 A22 -0.00112 0.05699 -0.00162 0.36413 39 A23 -0.00781 -0.02194 0.01129 0.44222 40 A24 0.00904 -0.02384 0.00174 0.44492 41 A25 0.07447 -0.14465 0.00224 0.47176 42 A26 0.01299 -0.12122 -0.00412 0.47399 43 A27 -0.01856 0.04427 0.000001000.00000 44 A28 -0.01889 0.06918 0.000001000.00000 45 A29 -0.00149 0.06229 0.000001000.00000 46 A30 -0.01650 0.03953 0.000001000.00000 47 D1 0.06219 0.20346 0.000001000.00000 48 D2 0.06306 0.15176 0.000001000.00000 49 D3 0.05517 0.16827 0.000001000.00000 50 D4 0.05604 0.11657 0.000001000.00000 51 D5 -0.00995 0.02645 0.000001000.00000 52 D6 -0.00908 -0.02525 0.000001000.00000 53 D7 0.00152 0.15654 0.000001000.00000 54 D8 0.03891 -0.01169 0.000001000.00000 55 D9 0.08788 0.07994 0.000001000.00000 56 D10 -0.08751 0.07474 0.000001000.00000 57 D11 -0.05012 -0.09349 0.000001000.00000 58 D12 -0.00116 -0.00186 0.000001000.00000 59 D13 -0.03795 0.09463 0.000001000.00000 60 D14 -0.00056 -0.07360 0.000001000.00000 61 D15 0.04841 0.01803 0.000001000.00000 62 D16 0.06163 0.10260 0.000001000.00000 63 D17 0.05168 0.08278 0.000001000.00000 64 D18 -0.01141 -0.22816 0.000001000.00000 65 D19 0.06402 0.15243 0.000001000.00000 66 D20 0.05407 0.13262 0.000001000.00000 67 D21 -0.00902 -0.17832 0.000001000.00000 68 D22 -0.00072 0.21681 0.000001000.00000 69 D23 0.03992 0.18803 0.000001000.00000 70 D24 0.08916 0.17419 0.000001000.00000 71 D25 -0.08871 0.12608 0.000001000.00000 72 D26 -0.04807 0.09730 0.000001000.00000 73 D27 0.00117 0.08345 0.000001000.00000 74 D28 -0.03943 0.03919 0.000001000.00000 75 D29 0.00122 0.01041 0.000001000.00000 76 D30 0.05046 -0.00343 0.000001000.00000 77 D31 -0.06040 0.14698 0.000001000.00000 78 D32 -0.06260 0.11691 0.000001000.00000 79 D33 0.01090 0.03082 0.000001000.00000 80 D34 0.00871 0.00075 0.000001000.00000 81 D35 -0.05511 0.17927 0.000001000.00000 82 D36 -0.05731 0.14920 0.000001000.00000 83 D37 -0.06299 0.13930 0.000001000.00000 84 D38 0.00867 -0.14654 0.000001000.00000 85 D39 -0.05470 0.13321 0.000001000.00000 86 D40 -0.06423 0.16952 0.000001000.00000 87 D41 0.00743 -0.11632 0.000001000.00000 88 D42 -0.05595 0.16343 0.000001000.00000 RFO step: Lambda0=7.943371970D-05 Lambda=-3.36812090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02970389 RMS(Int)= 0.00069538 Iteration 2 RMS(Cart)= 0.00072094 RMS(Int)= 0.00034425 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00034425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62095 0.00438 0.00000 0.00723 0.00722 2.62818 R2 5.90207 -0.00089 0.00000 0.04094 0.04092 5.94299 R3 2.03303 0.00045 0.00000 0.00057 0.00057 2.03359 R4 2.02899 0.00070 0.00000 0.00086 0.00086 2.02985 R5 2.62625 0.00067 0.00000 -0.00443 -0.00435 2.62190 R6 2.03486 -0.00076 0.00000 -0.00155 -0.00155 2.03331 R7 5.95365 -0.00456 0.00000 -0.00667 -0.00672 5.94692 R8 2.03528 -0.00003 0.00000 -0.00050 -0.00050 2.03477 R9 2.03250 -0.00049 0.00000 -0.00215 -0.00215 2.03036 R10 2.62212 0.00607 0.00000 0.00786 0.00794 2.63006 R11 2.02879 0.00098 0.00000 0.00154 0.00154 2.03033 R12 2.03332 0.00012 0.00000 -0.00023 -0.00023 2.03310 R13 2.62714 0.00325 0.00000 -0.00148 -0.00149 2.62565 R14 2.03404 -0.00076 0.00000 -0.00140 -0.00140 2.03264 R15 2.03147 0.00000 0.00000 -0.00108 -0.00108 2.03039 R16 2.03427 0.00012 0.00000 -0.00027 -0.00027 2.03400 A1 1.02704 -0.00575 0.00000 -0.01895 -0.01899 1.00805 A2 2.06880 0.00281 0.00000 -0.00972 -0.00942 2.05937 A3 2.06551 0.00104 0.00000 0.01080 0.01066 2.07617 A4 2.47639 0.00255 0.00000 0.00744 0.00712 2.48351 A5 1.67860 0.00001 0.00000 0.00005 0.00020 1.67879 A6 1.98685 -0.00159 0.00000 0.00467 0.00454 1.99139 A7 2.09681 0.00312 0.00000 0.01670 0.01683 2.11363 A8 2.06265 -0.00058 0.00000 -0.00229 -0.00238 2.06027 A9 2.07140 -0.00298 0.00000 -0.01296 -0.01302 2.05838 A10 0.99699 -0.00100 0.00000 0.00185 0.00244 0.99943 A11 2.04995 0.00123 0.00000 0.01881 0.01853 2.06848 A12 2.05877 0.00078 0.00000 0.02140 0.02076 2.07953 A13 2.45044 -0.00025 0.00000 -0.01581 -0.01633 2.43411 A14 1.75573 -0.00224 0.00000 -0.02746 -0.02812 1.72761 A15 1.97645 0.00108 0.00000 0.00891 0.00686 1.98330 A16 1.03672 -0.00659 0.00000 -0.02665 -0.02655 1.01017 A17 1.64697 0.00141 0.00000 0.01421 0.01409 1.66105 A18 2.49935 0.00155 0.00000 -0.00474 -0.00522 2.49413 A19 2.05980 0.00045 0.00000 0.00007 0.00010 2.05989 A20 2.09364 0.00311 0.00000 -0.00702 -0.00722 2.08642 A21 1.97571 -0.00146 0.00000 0.00980 0.00981 1.98552 A22 2.07491 0.00488 0.00000 0.01973 0.01961 2.09452 A23 2.08067 -0.00242 0.00000 -0.00677 -0.00685 2.07382 A24 2.07290 -0.00253 0.00000 -0.00470 -0.00481 2.06808 A25 1.01892 -0.00286 0.00000 -0.01764 -0.01713 1.00179 A26 1.74770 -0.00110 0.00000 -0.02045 -0.02007 1.72763 A27 2.43017 0.00078 0.00000 -0.00082 -0.00106 2.42910 A28 2.04518 0.00188 0.00000 0.02197 0.02116 2.06634 A29 2.07200 0.00143 0.00000 0.01161 0.01115 2.08316 A30 1.97906 -0.00040 0.00000 0.00368 0.00292 1.98198 D1 0.76376 -0.00470 0.00000 -0.01468 -0.01489 0.74887 D2 -2.03161 -0.00271 0.00000 -0.01666 -0.01682 -2.04843 D3 3.13520 -0.00347 0.00000 -0.00590 -0.00587 3.12933 D4 0.33983 -0.00147 0.00000 -0.00789 -0.00780 0.33203 D5 -0.62271 -0.00017 0.00000 0.00552 0.00559 -0.61713 D6 2.86510 0.00183 0.00000 0.00353 0.00366 2.86875 D7 3.12256 -0.00130 0.00000 -0.00639 -0.00654 3.11602 D8 1.10188 -0.00445 0.00000 -0.04624 -0.04632 1.05556 D9 -1.43930 -0.00246 0.00000 -0.00655 -0.00668 -1.44598 D10 1.41766 0.00203 0.00000 0.03601 0.03604 1.45371 D11 -0.60302 -0.00112 0.00000 -0.00384 -0.00373 -0.60675 D12 3.13898 0.00088 0.00000 0.03585 0.03591 -3.10829 D13 -1.07474 0.00119 0.00000 0.01055 0.01050 -1.06424 D14 -3.09542 -0.00197 0.00000 -0.02930 -0.02928 -3.12470 D15 0.64659 0.00003 0.00000 0.01038 0.01036 0.65695 D16 -0.76564 0.00131 0.00000 -0.01437 -0.01405 -0.77969 D17 -3.10914 0.00219 0.00000 0.01180 0.01231 -3.09683 D18 0.70982 -0.00282 0.00000 -0.06480 -0.06519 0.64463 D19 2.02803 -0.00022 0.00000 -0.01024 -0.01005 2.01798 D20 -0.31548 0.00066 0.00000 0.01592 0.01632 -0.29916 D21 -2.77970 -0.00435 0.00000 -0.06068 -0.06118 -2.84089 D22 3.12446 -0.00160 0.00000 -0.03579 -0.03559 3.08887 D23 -1.06179 -0.00029 0.00000 -0.03798 -0.03790 -1.09969 D24 1.37481 0.00190 0.00000 0.00786 0.00785 1.38266 D25 -1.50795 -0.00059 0.00000 0.00637 0.00618 -1.50177 D26 0.58898 0.00072 0.00000 0.00417 0.00387 0.59285 D27 3.02558 0.00291 0.00000 0.05001 0.04962 3.07520 D28 1.09024 -0.00406 0.00000 -0.07845 -0.07805 1.01218 D29 -3.09602 -0.00275 0.00000 -0.08064 -0.08036 3.10681 D30 -0.65942 -0.00056 0.00000 -0.03480 -0.03461 -0.69403 D31 0.74011 -0.00277 0.00000 0.01289 0.01282 0.75292 D32 -2.04814 -0.00205 0.00000 -0.01187 -0.01206 -2.06020 D33 -0.61447 0.00010 0.00000 0.01185 0.01184 -0.60263 D34 2.88047 0.00082 0.00000 -0.01292 -0.01304 2.86744 D35 3.13349 -0.00310 0.00000 0.00344 0.00374 3.13723 D36 0.34524 -0.00238 0.00000 -0.02132 -0.02114 0.32411 D37 -0.75116 0.00002 0.00000 -0.03323 -0.03340 -0.78455 D38 0.73571 -0.00428 0.00000 -0.08442 -0.08483 0.65088 D39 -3.06551 0.00008 0.00000 -0.02525 -0.02523 -3.09074 D40 2.03868 -0.00069 0.00000 -0.00903 -0.00904 2.02964 D41 -2.75764 -0.00499 0.00000 -0.06022 -0.06047 -2.81812 D42 -0.27568 -0.00063 0.00000 -0.00105 -0.00088 -0.27656 Item Value Threshold Converged? Maximum Force 0.006591 0.000450 NO RMS Force 0.002418 0.000300 NO Maximum Displacement 0.135701 0.001800 NO RMS Displacement 0.029944 0.001200 NO Predicted change in Energy=-1.735806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289299 0.782610 0.461418 2 6 0 -0.637818 1.049630 -0.737965 3 6 0 -0.198826 0.021354 -1.559516 4 6 0 0.228474 0.009058 1.558291 5 6 0 0.619111 -1.057188 0.753594 6 6 0 1.258185 -0.816801 -0.456499 7 1 0 -1.598253 1.618036 1.065297 8 1 0 -0.196734 2.022336 -0.868435 9 1 0 0.166099 -2.019772 0.912294 10 1 0 1.956600 -0.002245 -0.512469 11 1 0 1.513439 -1.646827 -1.092447 12 1 0 -1.944477 -0.066607 0.519495 13 1 0 0.337707 0.274712 -2.458040 14 1 0 -0.796161 -0.867062 -1.650522 15 1 0 0.851465 0.884259 1.574108 16 1 0 -0.269465 -0.185550 2.491927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390772 0.000000 3 C 2.419259 1.387448 0.000000 4 C 2.026117 2.665717 3.146976 0.000000 5 C 2.666881 2.871115 2.680065 1.391767 0.000000 6 C 3.144895 2.675372 2.010480 2.408678 1.389434 7 H 1.076132 2.120678 3.376008 2.483704 3.488651 8 H 2.121114 1.075980 2.116961 3.181680 3.574919 9 H 3.189800 3.576433 3.226331 2.130107 1.075627 10 H 3.478551 2.808611 2.396399 2.697146 2.122428 11 H 4.021442 3.467628 2.435740 3.379275 2.134330 12 H 1.074151 2.129449 2.716123 2.409677 2.758267 13 H 3.380583 2.123865 1.076756 4.026589 3.488228 14 H 2.724866 2.128742 1.074418 3.480510 2.796232 15 H 2.414806 2.755177 3.415745 1.074404 2.120483 16 H 2.469892 3.477580 4.057338 1.075868 2.138019 6 7 8 9 10 6 C 0.000000 7 H 4.050128 0.000000 8 H 3.216703 2.422196 0.000000 9 H 2.124474 4.045985 4.431849 0.000000 10 H 1.074439 4.213270 2.976993 3.050617 0.000000 11 H 1.076349 4.999781 4.054335 2.444054 1.799282 12 H 3.431093 1.804381 3.056900 2.902357 4.035778 13 H 2.458626 4.238675 2.422119 4.080840 2.546128 14 H 2.376668 3.767591 3.052801 2.970305 3.101736 15 H 2.679999 2.607382 2.891359 3.056325 2.522106 16 H 3.380150 2.655913 4.021453 2.459539 3.743710 11 12 13 14 15 11 H 0.000000 12 H 4.129484 0.000000 13 H 2.634293 3.767038 0.000000 14 H 2.500746 2.582312 1.800386 0.000000 15 H 3.735655 3.135865 4.110196 4.022442 0.000000 16 H 4.261668 2.590425 5.008260 4.231047 1.800935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963930 -1.214853 -0.277469 2 6 0 -1.407356 -0.017576 0.274028 3 6 0 -0.987173 1.203875 -0.232444 4 6 0 0.984121 -1.195228 0.279186 5 6 0 1.408397 0.003437 -0.286684 6 6 0 0.967900 1.213012 0.236210 7 1 0 -1.312682 -2.133175 0.161980 8 1 0 -1.808442 -0.038284 1.272243 9 1 0 1.812031 -0.008006 -1.283640 10 1 0 0.851961 1.297350 1.301041 11 1 0 1.264646 2.132373 -0.238389 12 1 0 -0.800948 -1.270182 -1.337741 13 1 0 -1.323343 2.104518 0.252567 14 1 0 -0.849192 1.311283 -1.292538 15 1 0 0.827554 -1.224310 1.341723 16 1 0 1.326657 -2.127571 -0.134211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868350 4.0399159 2.4743132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7656921614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999102 0.001089 0.000694 0.042353 Ang= 4.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.618922566 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001575011 0.002816895 -0.003588295 2 6 -0.002111780 0.001960856 0.001011195 3 6 0.000238004 -0.001740630 -0.001042792 4 6 0.000973216 -0.003357368 -0.001468859 5 6 0.001157355 0.000261182 0.002948527 6 6 0.001120600 0.000066672 -0.001247863 7 1 0.000575472 -0.001111292 0.002019475 8 1 0.000054716 0.000020900 0.000521522 9 1 -0.001409856 0.000736515 -0.000227576 10 1 -0.000900298 0.000918913 -0.001083043 11 1 0.000521498 -0.000529925 0.001313248 12 1 0.000631028 -0.000222666 0.000756603 13 1 0.000143210 -0.000589788 0.000360529 14 1 -0.000279929 0.000192988 0.000366818 15 1 -0.001508188 0.001086309 -0.000051502 16 1 -0.000780058 -0.000509562 -0.000587987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588295 RMS 0.001323937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002475356 RMS 0.000737070 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07022 0.00790 0.01043 0.02151 0.02220 Eigenvalues --- 0.02263 0.02288 0.02740 0.03075 0.03318 Eigenvalues --- 0.03643 0.04331 0.05092 0.05858 0.06305 Eigenvalues --- 0.08568 0.09121 0.09443 0.10240 0.11333 Eigenvalues --- 0.11962 0.12561 0.14565 0.15138 0.15231 Eigenvalues --- 0.15649 0.18636 0.28326 0.36029 0.36030 Eigenvalues --- 0.36040 0.36054 0.36060 0.36062 0.36064 Eigenvalues --- 0.36082 0.36369 0.36413 0.44092 0.44496 Eigenvalues --- 0.47160 0.476001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 D22 D1 D21 1 0.23886 -0.23603 -0.21295 -0.19644 0.19524 D23 D24 A10 D38 D7 1 -0.18056 -0.17751 0.17680 0.17153 -0.17150 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03309 -0.08120 -0.00156 -0.07022 2 R2 -0.65876 -0.15648 -0.00086 0.00790 3 R3 0.00171 -0.00214 0.00014 0.01043 4 R4 0.00142 0.00285 -0.00082 0.02151 5 R5 -0.03171 0.09291 0.00045 0.02220 6 R6 0.00000 0.00061 -0.00018 0.02263 7 R7 0.65878 -0.23603 -0.00027 0.02288 8 R8 -0.00172 0.00254 0.00039 0.02740 9 R9 -0.00143 0.00707 0.00088 0.03075 10 R10 -0.03382 -0.07258 -0.00027 0.03318 11 R11 -0.00143 0.00262 0.00109 0.03643 12 R12 -0.00171 -0.00076 0.00036 0.04331 13 R13 0.03210 0.10678 -0.00079 0.05092 14 R14 0.00000 -0.00033 -0.00143 0.05858 15 R15 0.00142 0.00661 -0.00204 0.06305 16 R16 0.00172 0.00257 -0.00050 0.08568 17 A1 0.07254 -0.15353 0.00021 0.09121 18 A2 -0.00477 0.08655 -0.00007 0.09443 19 A3 -0.01407 -0.01341 0.00222 0.10240 20 A4 -0.01535 0.07700 -0.00044 0.11333 21 A5 0.00863 -0.05772 -0.00003 0.11962 22 A6 -0.01523 0.00216 0.00031 0.12561 23 A7 -0.00050 -0.06015 -0.00179 0.14565 24 A8 0.00849 0.03084 0.00002 0.15138 25 A9 -0.00789 0.01394 -0.00104 0.15231 26 A10 -0.07311 0.17680 -0.00014 0.15649 27 A11 0.00118 -0.08784 0.00132 0.18636 28 A12 0.01616 -0.05412 0.00147 0.28326 29 A13 0.01615 -0.06293 0.00012 0.36029 30 A14 -0.00910 0.13766 -0.00019 0.36030 31 A15 0.01572 -0.03476 0.00004 0.36040 32 A16 -0.07287 -0.16154 -0.00007 0.36054 33 A17 -0.00958 -0.02204 0.00009 0.36060 34 A18 0.01748 0.04108 0.00018 0.36062 35 A19 0.01288 -0.01998 -0.00034 0.36064 36 A20 0.00530 0.10761 -0.00028 0.36082 37 A21 0.01544 -0.00923 -0.00007 0.36369 38 A22 0.00029 -0.05645 -0.00023 0.36413 39 A23 -0.00756 0.02822 0.00007 0.44092 40 A24 0.00717 0.01680 -0.00016 0.44496 41 A25 0.07374 0.14632 0.00086 0.47160 42 A26 0.01056 0.12408 0.00443 0.47600 43 A27 -0.01803 -0.05491 0.000001000.00000 44 A28 -0.01584 -0.06542 0.000001000.00000 45 A29 -0.00119 -0.05746 0.000001000.00000 46 A30 -0.01600 -0.03218 0.000001000.00000 47 D1 0.06216 -0.19644 0.000001000.00000 48 D2 0.06333 -0.14953 0.000001000.00000 49 D3 0.05350 -0.15253 0.000001000.00000 50 D4 0.05468 -0.10562 0.000001000.00000 51 D5 -0.01086 -0.02055 0.000001000.00000 52 D6 -0.00969 0.02636 0.000001000.00000 53 D7 0.00262 -0.17150 0.000001000.00000 54 D8 0.04028 0.00998 0.000001000.00000 55 D9 0.08841 -0.08046 0.000001000.00000 56 D10 -0.08714 -0.08967 0.000001000.00000 57 D11 -0.04948 0.09182 0.000001000.00000 58 D12 -0.00135 0.00137 0.000001000.00000 59 D13 -0.03795 -0.11143 0.000001000.00000 60 D14 -0.00029 0.07006 0.000001000.00000 61 D15 0.04784 -0.02038 0.000001000.00000 62 D16 0.06104 -0.10429 0.000001000.00000 63 D17 0.05277 -0.08742 0.000001000.00000 64 D18 -0.01131 0.23886 0.000001000.00000 65 D19 0.06298 -0.14791 0.000001000.00000 66 D20 0.05471 -0.13104 0.000001000.00000 67 D21 -0.00937 0.19524 0.000001000.00000 68 D22 -0.00169 -0.21295 0.000001000.00000 69 D23 0.03912 -0.18056 0.000001000.00000 70 D24 0.08814 -0.17751 0.000001000.00000 71 D25 -0.08831 -0.12905 0.000001000.00000 72 D26 -0.04749 -0.09667 0.000001000.00000 73 D27 0.00153 -0.09362 0.000001000.00000 74 D28 -0.03983 -0.02779 0.000001000.00000 75 D29 0.00099 0.00460 0.000001000.00000 76 D30 0.05000 0.00765 0.000001000.00000 77 D31 -0.06270 -0.15880 0.000001000.00000 78 D32 -0.06369 -0.12327 0.000001000.00000 79 D33 0.00983 -0.03373 0.000001000.00000 80 D34 0.00884 0.00180 0.000001000.00000 81 D35 -0.05526 -0.16967 0.000001000.00000 82 D36 -0.05625 -0.13414 0.000001000.00000 83 D37 -0.06196 -0.13497 0.000001000.00000 84 D38 0.01028 0.17153 0.000001000.00000 85 D39 -0.05400 -0.11569 0.000001000.00000 86 D40 -0.06370 -0.16820 0.000001000.00000 87 D41 0.00854 0.13830 0.000001000.00000 88 D42 -0.05574 -0.14891 0.000001000.00000 RFO step: Lambda0=3.485092817D-05 Lambda=-4.58690618D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00925640 RMS(Int)= 0.00017875 Iteration 2 RMS(Cart)= 0.00016219 RMS(Int)= 0.00010998 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62818 -0.00193 0.00000 -0.00815 -0.00819 2.61998 R2 5.94299 0.00010 0.00000 0.02025 0.02027 5.96326 R3 2.03359 0.00011 0.00000 -0.00022 -0.00022 2.03337 R4 2.02985 -0.00017 0.00000 -0.00059 -0.00059 2.02926 R5 2.62190 0.00229 0.00000 0.00659 0.00657 2.62847 R6 2.03331 -0.00002 0.00000 0.00011 0.00011 2.03342 R7 5.94692 -0.00048 0.00000 -0.00964 -0.00962 5.93731 R8 2.03477 -0.00037 0.00000 -0.00095 -0.00095 2.03382 R9 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R10 2.63006 -0.00248 0.00000 -0.00913 -0.00914 2.62092 R11 2.03033 0.00001 0.00000 -0.00030 -0.00030 2.03003 R12 2.03310 -0.00006 0.00000 -0.00048 -0.00048 2.03261 R13 2.62565 0.00165 0.00000 0.00566 0.00561 2.63126 R14 2.03264 -0.00010 0.00000 -0.00010 -0.00010 2.03254 R15 2.03039 0.00017 0.00000 0.00020 0.00020 2.03059 R16 2.03400 -0.00024 0.00000 -0.00069 -0.00069 2.03331 A1 1.00805 0.00068 0.00000 0.00326 0.00341 1.01146 A2 2.05937 -0.00004 0.00000 0.01910 0.01919 2.07857 A3 2.07617 0.00021 0.00000 0.00332 0.00315 2.07932 A4 2.48351 -0.00053 0.00000 -0.00944 -0.00979 2.47372 A5 1.67879 -0.00034 0.00000 -0.01413 -0.01437 1.66442 A6 1.99139 0.00019 0.00000 -0.00083 -0.00150 1.98989 A7 2.11363 0.00029 0.00000 -0.00236 -0.00244 2.11119 A8 2.06027 -0.00076 0.00000 -0.00277 -0.00276 2.05751 A9 2.05838 0.00026 0.00000 0.00226 0.00228 2.06066 A10 0.99943 -0.00023 0.00000 0.00757 0.00759 1.00701 A11 2.06848 -0.00015 0.00000 -0.00462 -0.00458 2.06390 A12 2.07953 0.00025 0.00000 0.00143 0.00137 2.08091 A13 2.43411 0.00060 0.00000 -0.00731 -0.00729 2.42682 A14 1.72761 -0.00060 0.00000 0.00476 0.00474 1.73236 A15 1.98330 0.00011 0.00000 0.00057 0.00057 1.98387 A16 1.01017 0.00062 0.00000 0.00239 0.00253 1.01270 A17 1.66105 -0.00004 0.00000 -0.00802 -0.00817 1.65289 A18 2.49413 -0.00082 0.00000 -0.01160 -0.01171 2.48242 A19 2.05989 0.00050 0.00000 0.00494 0.00486 2.06476 A20 2.08642 -0.00039 0.00000 0.00868 0.00870 2.09512 A21 1.98552 0.00026 0.00000 0.00235 0.00200 1.98752 A22 2.09452 0.00050 0.00000 0.00180 0.00175 2.09627 A23 2.07382 -0.00101 0.00000 -0.00629 -0.00629 2.06753 A24 2.06808 0.00030 0.00000 0.00130 0.00129 2.06937 A25 1.00179 -0.00040 0.00000 -0.00048 -0.00047 1.00132 A26 1.72763 -0.00077 0.00000 -0.00264 -0.00264 1.72499 A27 2.42910 0.00100 0.00000 0.00556 0.00553 2.43463 A28 2.06634 0.00056 0.00000 0.00789 0.00787 2.07422 A29 2.08316 -0.00022 0.00000 -0.01192 -0.01184 2.07132 A30 1.98198 -0.00006 0.00000 0.00276 0.00273 1.98471 D1 0.74887 -0.00026 0.00000 -0.00728 -0.00728 0.74159 D2 -2.04843 0.00036 0.00000 0.00167 0.00166 -2.04677 D3 3.12933 -0.00080 0.00000 -0.02495 -0.02502 3.10431 D4 0.33203 -0.00018 0.00000 -0.01600 -0.01608 0.31595 D5 -0.61713 -0.00011 0.00000 0.01236 0.01249 -0.60463 D6 2.86875 0.00051 0.00000 0.02130 0.02144 2.89019 D7 3.11602 0.00101 0.00000 0.00064 0.00061 3.11663 D8 1.05556 -0.00022 0.00000 -0.01058 -0.01061 1.04495 D9 -1.44598 -0.00025 0.00000 -0.02157 -0.02162 -1.46760 D10 1.45371 -0.00005 0.00000 -0.04101 -0.04089 1.41282 D11 -0.60675 -0.00128 0.00000 -0.05223 -0.05210 -0.65885 D12 -3.10829 -0.00131 0.00000 -0.06322 -0.06311 3.11178 D13 -1.06424 0.00133 0.00000 0.01329 0.01319 -1.05105 D14 -3.12470 0.00009 0.00000 0.00207 0.00198 -3.12272 D15 0.65695 0.00007 0.00000 -0.00892 -0.00904 0.64791 D16 -0.77969 0.00150 0.00000 0.00338 0.00344 -0.77625 D17 -3.09683 0.00076 0.00000 0.00931 0.00934 -3.08749 D18 0.64463 0.00036 0.00000 0.01380 0.01383 0.65846 D19 2.01798 0.00069 0.00000 -0.00652 -0.00649 2.01149 D20 -0.29916 -0.00005 0.00000 -0.00058 -0.00058 -0.29975 D21 -2.84089 -0.00045 0.00000 0.00390 0.00391 -2.83698 D22 3.08887 0.00105 0.00000 -0.00305 -0.00306 3.08581 D23 -1.09969 0.00153 0.00000 0.00770 0.00766 -1.09203 D24 1.38266 0.00057 0.00000 -0.02621 -0.02613 1.35652 D25 -1.50177 0.00025 0.00000 0.00149 0.00146 -1.50031 D26 0.59285 0.00072 0.00000 0.01223 0.01218 0.60503 D27 3.07520 -0.00023 0.00000 -0.02168 -0.02162 3.05359 D28 1.01218 0.00033 0.00000 -0.00035 -0.00040 1.01179 D29 3.10681 0.00080 0.00000 0.01040 0.01033 3.11713 D30 -0.69403 -0.00015 0.00000 -0.02351 -0.02347 -0.71750 D31 0.75292 -0.00006 0.00000 0.00186 0.00185 0.75478 D32 -2.06020 0.00062 0.00000 0.01247 0.01245 -2.04775 D33 -0.60263 -0.00005 0.00000 0.01491 0.01498 -0.58765 D34 2.86744 0.00062 0.00000 0.02552 0.02558 2.89301 D35 3.13723 -0.00081 0.00000 -0.01430 -0.01435 3.12287 D36 0.32411 -0.00014 0.00000 -0.00369 -0.00376 0.32035 D37 -0.78455 0.00140 0.00000 -0.00054 -0.00051 -0.78506 D38 0.65088 -0.00029 0.00000 -0.01007 -0.01006 0.64082 D39 -3.09074 0.00020 0.00000 -0.01134 -0.01132 -3.10206 D40 2.02964 0.00049 0.00000 -0.01253 -0.01253 2.01711 D41 -2.81812 -0.00121 0.00000 -0.02206 -0.02208 -2.84020 D42 -0.27656 -0.00071 0.00000 -0.02333 -0.02333 -0.29989 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.033889 0.001800 NO RMS Displacement 0.009307 0.001200 NO Predicted change in Energy=-2.151358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291905 0.788605 0.457329 2 6 0 -0.644531 1.054995 -0.739394 3 6 0 -0.198592 0.021990 -1.557142 4 6 0 0.231788 0.004815 1.555082 5 6 0 0.621121 -1.058241 0.753890 6 6 0 1.263464 -0.820568 -0.458420 7 1 0 -1.593462 1.610259 1.083231 8 1 0 -0.203877 2.028281 -0.867436 9 1 0 0.156159 -2.015380 0.910603 10 1 0 1.957830 -0.003271 -0.525674 11 1 0 1.522392 -1.660583 -1.078961 12 1 0 -1.932543 -0.070519 0.525257 13 1 0 0.343206 0.277686 -2.451231 14 1 0 -0.796022 -0.865652 -1.653886 15 1 0 0.844733 0.886984 1.564113 16 1 0 -0.279713 -0.179459 2.483173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386436 0.000000 3 C 2.416842 1.390925 0.000000 4 C 2.034952 2.671223 3.141887 0.000000 5 C 2.675529 2.880544 2.679495 1.386930 0.000000 6 C 3.155621 2.690191 2.013628 2.408278 1.392404 7 H 1.076013 2.128556 3.382282 2.476214 3.483351 8 H 2.115563 1.076037 2.121538 3.186348 3.582727 9 H 3.188209 3.576422 3.219703 2.121853 1.075576 10 H 3.486279 2.817424 2.390547 2.703485 2.130031 11 H 4.034722 3.490734 2.453873 3.373039 2.129424 12 H 1.073837 2.127228 2.711370 2.398029 2.747557 13 H 3.375552 2.123728 1.076253 4.017141 3.483495 14 H 2.727581 2.132635 1.074333 3.480170 2.800494 15 H 2.408292 2.748140 3.402788 1.074247 2.119047 16 H 2.462869 3.470144 4.046146 1.075612 2.138733 6 7 8 9 10 6 C 0.000000 7 H 4.055568 0.000000 8 H 3.230530 2.431212 0.000000 9 H 2.127892 4.029421 4.431957 0.000000 10 H 1.074543 4.219446 2.986131 3.059002 0.000000 11 H 1.075983 5.008196 4.078292 2.439434 1.800671 12 H 3.427047 1.803143 3.054970 2.879870 4.030382 13 H 2.454451 4.244862 2.423281 4.073704 2.528580 14 H 2.381733 3.775957 3.056794 2.967343 3.098429 15 H 2.679871 2.588275 2.883500 3.053674 2.529575 16 H 3.383103 2.624665 4.013283 2.456332 3.753771 11 12 13 14 15 11 H 0.000000 12 H 4.127759 0.000000 13 H 2.651508 3.762946 0.000000 14 H 2.517439 2.583134 1.800228 0.000000 15 H 3.732982 3.115974 4.092158 4.014888 0.000000 16 H 4.257946 2.564596 4.994532 4.225244 1.801762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054599 -1.143219 -0.275703 2 6 0 -1.412969 0.079372 0.271148 3 6 0 -0.897069 1.268127 -0.234205 4 6 0 0.899633 -1.257499 0.280124 5 6 0 1.407953 -0.097170 -0.284522 6 6 0 1.056817 1.145256 0.236889 7 1 0 -1.444620 -2.046085 0.160783 8 1 0 -1.815165 0.085807 1.269172 9 1 0 1.799314 -0.142956 -1.285324 10 1 0 0.936188 1.246020 1.299874 11 1 0 1.434984 2.031651 -0.241684 12 1 0 -0.874827 -1.210863 -1.332222 13 1 0 -1.164815 2.188492 0.255245 14 1 0 -0.753835 1.369154 -1.294143 15 1 0 0.726305 -1.274510 1.340159 16 1 0 1.157875 -2.215910 -0.134243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909961 4.0233269 2.4681855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6537069390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 0.000495 0.000555 0.035556 Ang= 4.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619156041 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772582 0.000825932 -0.002545988 2 6 -0.000389681 0.001435077 0.001971336 3 6 0.002354564 -0.002541522 -0.000440729 4 6 0.002293478 -0.001393074 0.000399550 5 6 0.000429044 0.001511330 0.002493318 6 6 -0.002261035 0.001044298 -0.001828115 7 1 0.000489831 -0.000266644 0.000365750 8 1 0.000198693 -0.000128597 -0.000099320 9 1 -0.000270008 0.000043509 -0.000484226 10 1 -0.000286759 0.000126931 0.000280229 11 1 0.000278235 0.000091827 -0.000201494 12 1 -0.000151293 0.000094557 0.000092328 13 1 -0.000277013 -0.000616353 -0.000432105 14 1 -0.000570243 0.000330536 0.000389381 15 1 -0.000873922 0.000544535 0.000413631 16 1 -0.000191308 -0.001102343 -0.000373548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545988 RMS 0.001086487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002461748 RMS 0.000782830 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 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07455 0.00724 0.01338 0.01908 0.02247 Eigenvalues --- 0.02301 0.02337 0.02800 0.02977 0.03271 Eigenvalues --- 0.03449 0.04351 0.05271 0.05748 0.06096 Eigenvalues --- 0.08473 0.09147 0.09376 0.09981 0.11343 Eigenvalues --- 0.11961 0.12567 0.14431 0.15089 0.15201 Eigenvalues --- 0.15722 0.18848 0.28216 0.36029 0.36031 Eigenvalues --- 0.36041 0.36054 0.36059 0.36063 0.36066 Eigenvalues --- 0.36081 0.36369 0.36411 0.44080 0.44507 Eigenvalues --- 0.47107 0.473101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D22 R7 D42 D24 D3 1 0.21469 0.20918 0.20850 0.20571 0.20354 D40 A10 D18 D35 D39 1 0.20305 -0.19090 -0.19069 0.18498 0.18055 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 0.7310 Tangent TS vect // Eig F Eigenval 1 R1 0.03297 0.01163 -0.00035 0.03271 2 R2 -0.65960 0.54072 -0.00070 0.00724 3 R3 0.00171 0.00243 0.00014 0.01338 4 R4 0.00142 0.00042 -0.00134 0.01908 5 R5 -0.03139 -0.00331 -0.00013 0.02247 6 R6 0.00000 -0.00291 0.00015 0.02301 7 R7 0.65789 -0.45137 0.00019 0.02337 8 R8 -0.00173 0.00331 0.00064 0.02800 9 R9 -0.00143 0.00100 -0.00063 0.02977 10 R10 -0.03388 0.01504 -0.00379 -0.07455 11 R11 -0.00143 -0.00008 0.00059 0.03449 12 R12 -0.00172 0.00400 -0.00092 0.04351 13 R13 0.03219 0.00106 0.00151 0.05271 14 R14 0.00000 -0.00218 -0.00128 0.05748 15 R15 0.00142 -0.00215 0.00057 0.06096 16 R16 0.00172 0.00313 -0.00012 0.08473 17 A1 0.07286 -0.08185 -0.00014 0.09147 18 A2 -0.00295 0.04355 0.00004 0.09376 19 A3 -0.01340 0.06611 0.00033 0.09981 20 A4 -0.01648 -0.03696 0.00006 0.11343 21 A5 0.00748 -0.01032 -0.00026 0.11961 22 A6 -0.01541 -0.00660 0.00020 0.12567 23 A7 -0.00067 -0.00699 -0.00038 0.14431 24 A8 0.00887 0.02474 -0.00006 0.15089 25 A9 -0.00821 0.01797 -0.00026 0.15201 26 A10 -0.07356 0.03154 -0.00003 0.15722 27 A11 0.00105 -0.04737 0.00436 0.18848 28 A12 0.01645 0.02220 0.00110 0.28216 29 A13 0.01651 0.05547 -0.00005 0.36029 30 A14 -0.00931 -0.02489 0.00008 0.36031 31 A15 0.01586 -0.00703 -0.00010 0.36041 32 A16 -0.07369 0.06888 -0.00003 0.36054 33 A17 -0.00861 -0.09159 0.00001 0.36059 34 A18 0.01833 0.07392 -0.00010 0.36063 35 A19 0.01224 0.09589 0.00016 0.36066 36 A20 0.00422 -0.01608 0.00008 0.36081 37 A21 0.01544 -0.04862 0.00002 0.36369 38 A22 0.00073 0.00589 -0.00009 0.36411 39 A23 -0.00826 0.01215 0.00080 0.44080 40 A24 0.00733 -0.00823 0.00009 0.44507 41 A25 0.07346 -0.05295 0.00179 0.47107 42 A26 0.01012 0.03777 0.00248 0.47310 43 A27 -0.01718 -0.01011 0.000001000.00000 44 A28 -0.01551 -0.05586 0.000001000.00000 45 A29 -0.00191 0.03926 0.000001000.00000 46 A30 -0.01580 0.00312 0.000001000.00000 47 D1 0.06101 0.02275 0.000001000.00000 48 D2 0.06263 -0.09408 0.000001000.00000 49 D3 0.05386 -0.04842 0.000001000.00000 50 D4 0.05548 -0.16525 0.000001000.00000 51 D5 -0.01168 0.14636 0.000001000.00000 52 D6 -0.01007 0.02954 0.000001000.00000 53 D7 0.00258 -0.05569 0.000001000.00000 54 D8 0.04045 0.02652 0.000001000.00000 55 D9 0.08863 -0.04532 0.000001000.00000 56 D10 -0.08716 -0.04808 0.000001000.00000 57 D11 -0.04929 0.03413 0.000001000.00000 58 D12 -0.00111 -0.03771 0.000001000.00000 59 D13 -0.03832 0.05334 0.000001000.00000 60 D14 -0.00045 0.13555 0.000001000.00000 61 D15 0.04774 0.06371 0.000001000.00000 62 D16 0.06147 -0.10915 0.000001000.00000 63 D17 0.05321 -0.19734 0.000001000.00000 64 D18 -0.01078 -0.13809 0.000001000.00000 65 D19 0.06320 0.00920 0.000001000.00000 66 D20 0.05494 -0.07899 0.000001000.00000 67 D21 -0.00905 -0.01974 0.000001000.00000 68 D22 -0.00226 0.05489 0.000001000.00000 69 D23 0.03858 0.21406 0.000001000.00000 70 D24 0.08739 0.03035 0.000001000.00000 71 D25 -0.08821 -0.01416 0.000001000.00000 72 D26 -0.04738 0.14500 0.000001000.00000 73 D27 0.00144 -0.03871 0.000001000.00000 74 D28 -0.03971 0.01776 0.000001000.00000 75 D29 0.00113 0.17693 0.000001000.00000 76 D30 0.04994 -0.00678 0.000001000.00000 77 D31 -0.06277 0.04241 0.000001000.00000 78 D32 -0.06353 0.01185 0.000001000.00000 79 D33 0.00983 0.19327 0.000001000.00000 80 D34 0.00908 0.16271 0.000001000.00000 81 D35 -0.05605 0.14848 0.000001000.00000 82 D36 -0.05681 0.11791 0.000001000.00000 83 D37 -0.06169 0.04860 0.000001000.00000 84 D38 0.01104 0.10594 0.000001000.00000 85 D39 -0.05306 0.08318 0.000001000.00000 86 D40 -0.06392 0.08311 0.000001000.00000 87 D41 0.00881 0.14045 0.000001000.00000 88 D42 -0.05530 0.11769 0.000001000.00000 RFO step: Lambda0=3.271478299D-02 Lambda=-2.34473650D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.04485644 RMS(Int)= 0.00185375 Iteration 2 RMS(Cart)= 0.00297586 RMS(Int)= 0.00031419 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00031419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61998 -0.00114 0.00000 0.00435 0.00450 2.62448 R2 5.96326 -0.00101 0.00000 0.21569 0.21542 6.17868 R3 2.03337 -0.00013 0.00000 0.00096 0.00096 2.03433 R4 2.02926 0.00002 0.00000 0.00017 0.00017 2.02943 R5 2.62847 0.00246 0.00000 -0.00100 -0.00089 2.62757 R6 2.03342 -0.00002 0.00000 -0.00116 -0.00116 2.03226 R7 5.93731 0.00025 0.00000 -0.18088 -0.18082 5.75649 R8 2.03382 0.00007 0.00000 0.00133 0.00133 2.03515 R9 2.03019 0.00001 0.00000 0.00041 0.00041 2.03061 R10 2.62092 -0.00199 0.00000 0.00569 0.00579 2.62671 R11 2.03003 -0.00005 0.00000 -0.00003 -0.00003 2.03000 R12 2.03261 -0.00004 0.00000 0.00159 0.00159 2.03420 R13 2.63126 0.00129 0.00000 0.00074 0.00089 2.63215 R14 2.03254 0.00001 0.00000 -0.00087 -0.00087 2.03167 R15 2.03059 -0.00011 0.00000 -0.00085 -0.00085 2.02974 R16 2.03331 0.00011 0.00000 0.00126 0.00126 2.03457 A1 1.01146 -0.00205 0.00000 -0.03325 -0.03295 0.97851 A2 2.07857 0.00142 0.00000 0.01786 0.01707 2.09564 A3 2.07932 -0.00032 0.00000 0.02638 0.02512 2.10444 A4 2.47372 0.00033 0.00000 -0.01470 -0.01447 2.45925 A5 1.66442 0.00038 0.00000 -0.00431 -0.00384 1.66058 A6 1.98989 -0.00046 0.00000 -0.00265 -0.00400 1.98589 A7 2.11119 -0.00001 0.00000 -0.00300 -0.00332 2.10787 A8 2.05751 0.00051 0.00000 0.01000 0.00976 2.06726 A9 2.06066 -0.00049 0.00000 0.00722 0.00685 2.06751 A10 1.00701 0.00158 0.00000 0.01324 0.01338 1.02039 A11 2.06390 -0.00108 0.00000 -0.01915 -0.01921 2.04469 A12 2.08091 0.00014 0.00000 0.00873 0.00877 2.08967 A13 2.42682 -0.00026 0.00000 0.02193 0.02198 2.44879 A14 1.73236 -0.00025 0.00000 -0.00963 -0.00963 1.72272 A15 1.98387 0.00036 0.00000 -0.00290 -0.00307 1.98081 A16 1.01270 -0.00213 0.00000 0.02689 0.02702 1.03972 A17 1.65289 0.00041 0.00000 -0.03659 -0.03656 1.61633 A18 2.48242 0.00043 0.00000 0.02945 0.02942 2.51184 A19 2.06476 0.00002 0.00000 0.03831 0.03874 2.10350 A20 2.09512 0.00125 0.00000 -0.00605 -0.00696 2.08816 A21 1.98752 -0.00055 0.00000 -0.01940 -0.01935 1.96817 A22 2.09627 0.00008 0.00000 0.00222 0.00264 2.09891 A23 2.06753 0.00047 0.00000 0.00491 0.00464 2.07217 A24 2.06937 -0.00064 0.00000 -0.00326 -0.00344 2.06593 A25 1.00132 0.00185 0.00000 -0.02065 -0.02045 0.98088 A26 1.72499 -0.00033 0.00000 0.01531 0.01500 1.73998 A27 2.43463 -0.00053 0.00000 -0.00412 -0.00398 2.43065 A28 2.07422 -0.00004 0.00000 -0.02242 -0.02217 2.05205 A29 2.07132 -0.00103 0.00000 0.01541 0.01521 2.08653 A30 1.98471 0.00051 0.00000 0.00120 0.00115 1.98586 D1 0.74159 -0.00062 0.00000 0.00855 0.00815 0.74974 D2 -2.04677 -0.00053 0.00000 -0.03798 -0.03841 -2.08518 D3 3.10431 -0.00101 0.00000 -0.02005 -0.02045 3.08386 D4 0.31595 -0.00093 0.00000 -0.06657 -0.06702 0.24893 D5 -0.60463 0.00007 0.00000 0.05856 0.05907 -0.54556 D6 2.89019 0.00016 0.00000 0.01203 0.01251 2.90270 D7 3.11663 -0.00017 0.00000 -0.02275 -0.02276 3.09386 D8 1.04495 -0.00002 0.00000 0.01044 0.01051 1.05546 D9 -1.46760 0.00047 0.00000 -0.01846 -0.01842 -1.48602 D10 1.41282 0.00005 0.00000 -0.01980 -0.01973 1.39309 D11 -0.65885 0.00020 0.00000 0.01340 0.01354 -0.64532 D12 3.11178 0.00068 0.00000 -0.01551 -0.01539 3.09639 D13 -1.05105 -0.00027 0.00000 0.02104 0.02090 -1.03015 D14 -3.12272 -0.00011 0.00000 0.05423 0.05417 -3.06856 D15 0.64791 0.00037 0.00000 0.02533 0.02524 0.67315 D16 -0.77625 -0.00072 0.00000 -0.04403 -0.04432 -0.82057 D17 -3.08749 -0.00104 0.00000 -0.07918 -0.07910 3.11660 D18 0.65846 -0.00012 0.00000 -0.05465 -0.05472 0.60374 D19 2.01149 -0.00061 0.00000 0.00312 0.00282 2.01431 D20 -0.29975 -0.00093 0.00000 -0.03203 -0.03196 -0.33170 D21 -2.83698 -0.00001 0.00000 -0.00750 -0.00758 -2.84456 D22 3.08581 0.00022 0.00000 0.02131 0.02157 3.10738 D23 -1.09203 0.00055 0.00000 0.08507 0.08484 -1.00719 D24 1.35652 0.00086 0.00000 0.01158 0.01133 1.36785 D25 -1.50031 0.00032 0.00000 -0.00584 -0.00552 -1.50584 D26 0.60503 0.00066 0.00000 0.05792 0.05775 0.66278 D27 3.05359 0.00096 0.00000 -0.01556 -0.01577 3.03782 D28 1.01179 0.00016 0.00000 0.00695 0.00736 1.01914 D29 3.11713 0.00049 0.00000 0.07071 0.07063 -3.09543 D30 -0.71750 0.00080 0.00000 -0.00277 -0.00289 -0.72039 D31 0.75478 -0.00099 0.00000 0.01657 0.01683 0.77161 D32 -2.04775 -0.00056 0.00000 0.00450 0.00462 -2.04313 D33 -0.58765 -0.00005 0.00000 0.07728 0.07747 -0.51017 D34 2.89301 0.00039 0.00000 0.06521 0.06526 2.95827 D35 3.12287 -0.00126 0.00000 0.05861 0.05880 -3.10151 D36 0.32035 -0.00082 0.00000 0.04654 0.04658 0.36693 D37 -0.78506 -0.00065 0.00000 0.01884 0.01885 -0.76621 D38 0.64082 0.00014 0.00000 0.04245 0.04248 0.68330 D39 -3.10206 -0.00068 0.00000 0.03258 0.03260 -3.06946 D40 2.01711 -0.00087 0.00000 0.03248 0.03257 2.04968 D41 -2.84020 -0.00008 0.00000 0.05610 0.05620 -2.78400 D42 -0.29989 -0.00090 0.00000 0.04622 0.04632 -0.25357 Item Value Threshold Converged? Maximum Force 0.002462 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.150826 0.001800 NO RMS Displacement 0.046190 0.001200 NO Predicted change in Energy= 2.726898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340342 0.819049 0.461143 2 6 0 -0.637076 1.070424 -0.709771 3 6 0 -0.196091 0.024745 -1.513169 4 6 0 0.222392 0.001654 1.504064 5 6 0 0.636347 -1.074426 0.727672 6 6 0 1.307282 -0.856428 -0.473337 7 1 0 -1.630151 1.634139 1.101871 8 1 0 -0.193225 2.040960 -0.842407 9 1 0 0.182869 -2.035206 0.892400 10 1 0 2.025068 -0.057981 -0.504038 11 1 0 1.563622 -1.694934 -1.098131 12 1 0 -1.975981 -0.042750 0.542297 13 1 0 0.322862 0.286635 -2.419775 14 1 0 -0.790144 -0.866271 -1.601781 15 1 0 0.764919 0.928629 1.485275 16 1 0 -0.262304 -0.178297 2.448222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388817 0.000000 3 C 2.416224 1.390453 0.000000 4 C 2.048892 2.604231 3.046204 0.000000 5 C 2.750197 2.878928 2.631064 1.389997 0.000000 6 C 3.269616 2.747578 2.029248 2.413173 1.392874 7 H 1.076519 2.141500 3.388969 2.501736 3.551530 8 H 2.123249 1.075424 2.124865 3.136468 3.585940 9 H 3.263882 3.589456 3.189635 2.127085 1.075116 10 H 3.609257 2.898729 2.441051 2.699198 2.116321 11 H 4.145414 3.555432 2.495224 3.383597 2.139726 12 H 1.073928 2.144644 2.719836 2.399961 2.814778 13 H 3.368887 2.111851 1.076955 3.935456 3.443425 14 H 2.720051 2.137732 1.074552 3.380058 2.739444 15 H 2.343710 2.608433 3.275853 1.074230 2.145396 16 H 2.470900 3.416530 3.967144 1.076452 2.137970 6 7 8 9 10 6 C 0.000000 7 H 4.160855 0.000000 8 H 3.283686 2.451627 0.000000 9 H 2.125807 4.098172 4.445911 0.000000 10 H 1.074094 4.336224 3.072600 3.041899 0.000000 11 H 1.076648 5.111059 4.136280 2.446319 1.801525 12 H 3.531770 1.801300 3.072047 2.958561 4.135630 13 H 2.462579 4.246412 2.414972 4.047350 2.585790 14 H 2.381738 3.777221 3.063487 2.921318 3.127905 15 H 2.704949 2.526084 2.751986 3.078083 2.553183 16 H 3.385110 2.639809 3.969649 2.463103 3.736628 11 12 13 14 15 11 H 0.000000 12 H 4.236686 0.000000 13 H 2.685674 3.763913 0.000000 14 H 2.545695 2.584853 1.799191 0.000000 15 H 3.767625 3.057011 3.982083 3.894843 0.000000 16 H 4.267414 2.566634 4.925036 4.141793 1.791016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520764 -0.539030 -0.278492 2 6 0 -1.222052 0.695854 0.282441 3 6 0 -0.210713 1.490944 -0.245180 4 6 0 0.210342 -1.479062 0.285038 5 6 0 1.223838 -0.714344 -0.280756 6 6 0 1.520984 0.546458 0.231282 7 1 0 -2.269439 -1.168696 0.170841 8 1 0 -1.570717 0.903953 1.278264 9 1 0 1.559890 -0.954814 -1.273287 10 1 0 1.492835 0.669156 1.297973 11 1 0 2.261972 1.156516 -0.256505 12 1 0 -1.387765 -0.707607 -1.330735 13 1 0 -0.044181 2.447625 0.220503 14 1 0 -0.033154 1.493717 -1.304957 15 1 0 -0.032933 -1.377784 1.326446 16 1 0 0.013675 -2.466984 -0.094543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6645647 3.9350987 2.4574165 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2989820731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971693 0.004942 -0.000376 0.236193 Ang= 27.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724582. 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) = -231.615809505 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007312685 -0.003306216 -0.005219293 2 6 -0.010211853 -0.002065840 0.002735551 3 6 0.007427631 -0.001257592 -0.009229266 4 6 0.003035631 -0.003486508 0.008754826 5 6 -0.001362589 0.005712860 0.007079770 6 6 -0.007111789 0.007402035 0.000994702 7 1 0.001669225 0.000021036 -0.000650794 8 1 0.000385780 -0.000326363 0.000517906 9 1 -0.001022743 0.000350289 0.000935106 10 1 -0.001804706 0.002133650 -0.003412352 11 1 -0.001372845 0.000374288 0.000306064 12 1 -0.000221863 0.000685988 -0.003061624 13 1 0.000330152 -0.001938518 -0.000470067 14 1 -0.001406752 0.001622124 0.000552129 15 1 0.005440787 -0.004303375 0.001130962 16 1 -0.001086751 -0.001617857 -0.000963618 ------------------------------------------------------------------- Cartesian Forces: Max 0.010211853 RMS 0.003923686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010385949 RMS 0.002893522 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07291 0.00511 0.01091 0.01834 0.02121 Eigenvalues --- 0.02235 0.02306 0.02751 0.02869 0.03267 Eigenvalues --- 0.03563 0.04452 0.05326 0.05660 0.06095 Eigenvalues --- 0.08763 0.09367 0.09411 0.09897 0.11454 Eigenvalues --- 0.12035 0.12653 0.14495 0.15221 0.15369 Eigenvalues --- 0.15606 0.18988 0.28179 0.36030 0.36031 Eigenvalues --- 0.36041 0.36055 0.36061 0.36064 0.36069 Eigenvalues --- 0.36081 0.36369 0.36412 0.44057 0.44513 Eigenvalues --- 0.47041 0.473511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D22 D42 D24 1 0.25248 0.21873 0.19803 0.19423 0.19298 D4 A10 D40 D39 D1 1 0.19054 -0.19020 0.18901 0.18073 0.17558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03389 0.08737 -0.00811 -0.07291 2 R2 -0.66977 -0.01564 -0.00028 0.00511 3 R3 0.00165 0.00327 -0.00103 0.01091 4 R4 0.00130 -0.00131 0.00034 0.01834 5 R5 -0.03306 -0.09577 0.00261 0.02121 6 R6 -0.00003 0.00011 0.00056 0.02235 7 R7 0.64545 0.25248 0.00034 0.02306 8 R8 -0.00178 -0.00140 -0.00099 0.02751 9 R9 -0.00155 -0.00481 -0.00121 0.02869 10 R10 -0.03389 0.08875 -0.00531 0.03267 11 R11 -0.00155 -0.00109 -0.00861 0.03563 12 R12 -0.00179 0.00162 -0.00625 0.04452 13 R13 0.03160 -0.10234 0.00518 0.05326 14 R14 -0.00004 0.00056 0.00351 0.05660 15 R15 0.00130 -0.00423 -0.00076 0.06095 16 R16 0.00166 -0.00169 0.00587 0.08763 17 A1 0.07182 0.16831 -0.00646 0.09367 18 A2 -0.00015 -0.13034 0.00623 0.09411 19 A3 -0.01162 0.00294 -0.00055 0.09897 20 A4 -0.01548 -0.02677 -0.00314 0.11454 21 A5 0.00417 0.06949 0.00154 0.12035 22 A6 -0.01480 0.00878 0.00251 0.12653 23 A7 -0.00004 0.05198 -0.00145 0.14495 24 A8 0.00609 -0.03198 0.00178 0.15221 25 A9 -0.00724 -0.01168 0.00219 0.15369 26 A10 -0.07638 -0.19020 0.00004 0.15606 27 A11 0.00597 0.08667 0.01332 0.18988 28 A12 0.01436 0.04070 0.00116 0.28179 29 A13 0.01831 0.06770 -0.00048 0.36030 30 A14 -0.00974 -0.10968 0.00069 0.36031 31 A15 0.01482 0.03187 -0.00007 0.36041 32 A16 -0.07379 0.16986 -0.00026 0.36055 33 A17 -0.00790 0.01719 -0.00017 0.36061 34 A18 0.02143 0.00763 -0.00084 0.36064 35 A19 0.00859 0.00443 -0.00137 0.36069 36 A20 0.00752 -0.12190 0.00020 0.36081 37 A21 0.01455 0.00604 0.00038 0.36369 38 A22 0.00030 0.04525 -0.00028 0.36412 39 A23 -0.00813 -0.02271 -0.00402 0.44057 40 A24 0.00625 -0.01728 0.00364 0.44513 41 A25 0.07109 -0.12683 0.00808 0.47041 42 A26 0.01147 -0.09700 -0.00761 0.47351 43 A27 -0.01573 0.03648 0.000001000.00000 44 A28 -0.01866 0.04948 0.000001000.00000 45 A29 0.00130 0.07467 0.000001000.00000 46 A30 -0.01650 0.01713 0.000001000.00000 47 D1 0.05550 0.17558 0.000001000.00000 48 D2 0.06113 0.14739 0.000001000.00000 49 D3 0.04805 0.21873 0.000001000.00000 50 D4 0.05368 0.19054 0.000001000.00000 51 D5 -0.01837 -0.05791 0.000001000.00000 52 D6 -0.01274 -0.08610 0.000001000.00000 53 D7 0.00175 0.15981 0.000001000.00000 54 D8 0.04240 0.01684 0.000001000.00000 55 D9 0.08897 0.12441 0.000001000.00000 56 D10 -0.08885 0.16928 0.000001000.00000 57 D11 -0.04819 0.02631 0.000001000.00000 58 D12 -0.00163 0.13389 0.000001000.00000 59 D13 -0.04040 0.05411 0.000001000.00000 60 D14 0.00026 -0.08886 0.000001000.00000 61 D15 0.04682 0.01871 0.000001000.00000 62 D16 0.07039 0.14258 0.000001000.00000 63 D17 0.05985 0.11587 0.000001000.00000 64 D18 -0.00387 -0.16117 0.000001000.00000 65 D19 0.06705 0.16730 0.000001000.00000 66 D20 0.05650 0.14059 0.000001000.00000 67 D21 -0.00722 -0.13645 0.000001000.00000 68 D22 -0.00290 0.19803 0.000001000.00000 69 D23 0.03831 0.13313 0.000001000.00000 70 D24 0.08714 0.19298 0.000001000.00000 71 D25 -0.08999 0.08810 0.000001000.00000 72 D26 -0.04878 0.02320 0.000001000.00000 73 D27 0.00004 0.08305 0.000001000.00000 74 D28 -0.03918 0.04896 0.000001000.00000 75 D29 0.00203 -0.01594 0.000001000.00000 76 D30 0.05086 0.04391 0.000001000.00000 77 D31 -0.07143 0.08420 0.000001000.00000 78 D32 -0.06718 0.06959 0.000001000.00000 79 D33 0.00470 -0.07058 0.000001000.00000 80 D34 0.00894 -0.08518 0.000001000.00000 81 D35 -0.06264 0.15665 0.000001000.00000 82 D36 -0.05840 0.14204 0.000001000.00000 83 D37 -0.05425 0.17551 0.000001000.00000 84 D38 0.01818 -0.06885 0.000001000.00000 85 D39 -0.04606 0.18073 0.000001000.00000 86 D40 -0.06113 0.18901 0.000001000.00000 87 D41 0.01130 -0.05535 0.000001000.00000 88 D42 -0.05293 0.19423 0.000001000.00000 RFO step: Lambda0=8.917076219D-04 Lambda=-6.88029849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04437348 RMS(Int)= 0.00074878 Iteration 2 RMS(Cart)= 0.00076446 RMS(Int)= 0.00025525 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62448 -0.00520 0.00000 -0.00162 -0.00147 2.62302 R2 6.17868 -0.01012 0.00000 -0.17697 -0.17719 6.00149 R3 2.03433 -0.00082 0.00000 -0.00167 -0.00167 2.03266 R4 2.02943 -0.00065 0.00000 -0.00083 -0.00083 2.02860 R5 2.62757 0.00277 0.00000 -0.00394 -0.00378 2.62379 R6 2.03226 -0.00020 0.00000 0.00089 0.00089 2.03314 R7 5.75649 0.01039 0.00000 0.18818 0.18812 5.94461 R8 2.03515 0.00008 0.00000 -0.00149 -0.00149 2.03366 R9 2.03061 -0.00061 0.00000 -0.00152 -0.00152 2.02909 R10 2.62671 -0.01005 0.00000 -0.00871 -0.00855 2.61816 R11 2.03000 -0.00099 0.00000 -0.00117 -0.00117 2.02883 R12 2.03420 -0.00009 0.00000 -0.00161 -0.00161 2.03259 R13 2.63215 0.00477 0.00000 -0.00899 -0.00883 2.62332 R14 2.03167 0.00026 0.00000 0.00113 0.00113 2.03280 R15 2.02974 0.00048 0.00000 0.00005 0.00005 2.02979 R16 2.03457 -0.00080 0.00000 -0.00181 -0.00181 2.03276 A1 0.97851 -0.00326 0.00000 0.02301 0.02333 1.00183 A2 2.09564 0.00194 0.00000 -0.01019 -0.01038 2.08526 A3 2.10444 -0.00189 0.00000 -0.01912 -0.01998 2.08446 A4 2.45925 0.00035 0.00000 -0.00658 -0.00661 2.45265 A5 1.66058 0.00036 0.00000 0.01381 0.01433 1.67491 A6 1.98589 0.00044 0.00000 0.00546 0.00491 1.99081 A7 2.10787 0.00078 0.00000 0.00436 0.00449 2.11235 A8 2.06726 -0.00025 0.00000 -0.00583 -0.00599 2.06127 A9 2.06751 -0.00070 0.00000 -0.00498 -0.00518 2.06233 A10 1.02039 0.00459 0.00000 -0.01337 -0.01322 1.00717 A11 2.04469 -0.00120 0.00000 0.02611 0.02593 2.07061 A12 2.08967 -0.00197 0.00000 -0.00867 -0.00898 2.08069 A13 2.44879 -0.00084 0.00000 -0.00269 -0.00276 2.44604 A14 1.72272 -0.00114 0.00000 -0.01760 -0.01770 1.70502 A15 1.98081 0.00118 0.00000 0.00556 0.00525 1.98606 A16 1.03972 -0.00512 0.00000 -0.02455 -0.02469 1.01503 A17 1.61633 0.00103 0.00000 0.03809 0.03823 1.65456 A18 2.51184 0.00146 0.00000 -0.03296 -0.03301 2.47882 A19 2.10350 -0.00334 0.00000 -0.02649 -0.02619 2.07731 A20 2.08816 0.00352 0.00000 0.00058 -0.00035 2.08781 A21 1.96817 -0.00011 0.00000 0.01781 0.01808 1.98625 A22 2.09891 -0.00042 0.00000 0.00230 0.00260 2.10151 A23 2.07217 0.00020 0.00000 -0.00556 -0.00574 2.06643 A24 2.06593 0.00017 0.00000 -0.00015 -0.00029 2.06564 A25 0.98088 0.00633 0.00000 0.02476 0.02514 1.00602 A26 1.73998 0.00017 0.00000 -0.03474 -0.03524 1.70474 A27 2.43065 -0.00402 0.00000 0.00393 0.00380 2.43446 A28 2.05205 0.00218 0.00000 0.02890 0.02923 2.08128 A29 2.08653 -0.00459 0.00000 -0.01063 -0.01097 2.07556 A30 1.98586 0.00180 0.00000 0.00407 0.00343 1.98929 D1 0.74974 -0.00116 0.00000 0.01518 0.01492 0.76466 D2 -2.08518 -0.00040 0.00000 0.03981 0.03954 -2.04564 D3 3.08386 -0.00198 0.00000 0.01465 0.01451 3.09837 D4 0.24893 -0.00122 0.00000 0.03928 0.03913 0.28807 D5 -0.54556 -0.00069 0.00000 -0.03991 -0.03963 -0.58518 D6 2.90270 0.00007 0.00000 -0.01528 -0.01500 2.88770 D7 3.09386 0.00020 0.00000 0.02496 0.02462 3.11849 D8 1.05546 -0.00139 0.00000 -0.02950 -0.02937 1.02609 D9 -1.48602 0.00171 0.00000 0.03250 0.03235 -1.45368 D10 1.39309 0.00091 0.00000 0.01200 0.01185 1.40494 D11 -0.64532 -0.00069 0.00000 -0.04246 -0.04215 -0.68746 D12 3.09639 0.00242 0.00000 0.01954 0.01957 3.11596 D13 -1.03015 -0.00132 0.00000 -0.01718 -0.01736 -1.04751 D14 -3.06856 -0.00292 0.00000 -0.07164 -0.07135 -3.13991 D15 0.67315 0.00019 0.00000 -0.00964 -0.00964 0.66351 D16 -0.82057 -0.00119 0.00000 0.03006 0.02991 -0.79066 D17 3.11660 -0.00116 0.00000 0.04411 0.04415 -3.12243 D18 0.60374 0.00173 0.00000 0.00349 0.00349 0.60723 D19 2.01431 -0.00187 0.00000 0.00528 0.00514 2.01945 D20 -0.33170 -0.00184 0.00000 0.01933 0.01938 -0.31232 D21 -2.84456 0.00105 0.00000 -0.02129 -0.02129 -2.86585 D22 3.10738 -0.00163 0.00000 0.00716 0.00755 3.11493 D23 -1.00719 -0.00461 0.00000 -0.04231 -0.04230 -1.04949 D24 1.36785 -0.00060 0.00000 0.02594 0.02575 1.39360 D25 -1.50584 0.00211 0.00000 0.03602 0.03633 -1.46951 D26 0.66278 -0.00087 0.00000 -0.01345 -0.01353 0.64925 D27 3.03782 0.00314 0.00000 0.05480 0.05453 3.09235 D28 1.01914 0.00080 0.00000 0.00425 0.00452 1.02367 D29 -3.09543 -0.00217 0.00000 -0.04523 -0.04533 -3.14076 D30 -0.72039 0.00183 0.00000 0.02302 0.02272 -0.69766 D31 0.77161 -0.00248 0.00000 -0.00858 -0.00845 0.76316 D32 -2.04313 -0.00235 0.00000 0.00320 0.00318 -2.03995 D33 -0.51017 -0.00251 0.00000 -0.06350 -0.06339 -0.57357 D34 2.95827 -0.00238 0.00000 -0.05173 -0.05177 2.90650 D35 -3.10151 -0.00264 0.00000 -0.05234 -0.05205 3.12962 D36 0.36693 -0.00251 0.00000 -0.04057 -0.04042 0.32651 D37 -0.76621 -0.00407 0.00000 -0.01309 -0.01316 -0.77937 D38 0.68330 -0.00160 0.00000 -0.06620 -0.06639 0.61691 D39 -3.06946 -0.00199 0.00000 -0.02599 -0.02593 -3.09539 D40 2.04968 -0.00419 0.00000 -0.02582 -0.02578 2.02389 D41 -2.78400 -0.00172 0.00000 -0.07894 -0.07901 -2.86301 D42 -0.25357 -0.00211 0.00000 -0.03872 -0.03855 -0.29213 Item Value Threshold Converged? Maximum Force 0.010386 0.000450 NO RMS Force 0.002894 0.000300 NO Maximum Displacement 0.165119 0.001800 NO RMS Displacement 0.044433 0.001200 NO Predicted change in Energy=-3.394842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299347 0.802907 0.450501 2 6 0 -0.633875 1.058063 -0.740590 3 6 0 -0.207261 0.020419 -1.558571 4 6 0 0.229061 -0.007128 1.556656 5 6 0 0.630798 -1.061721 0.752934 6 6 0 1.276731 -0.820507 -0.451927 7 1 0 -1.583357 1.624077 1.084543 8 1 0 -0.183838 2.026393 -0.872308 9 1 0 0.172061 -2.023054 0.903132 10 1 0 1.951349 0.011834 -0.528299 11 1 0 1.539770 -1.655210 -1.077375 12 1 0 -1.949304 -0.048654 0.519642 13 1 0 0.320852 0.261691 -2.464672 14 1 0 -0.802357 -0.870619 -1.628196 15 1 0 0.819060 0.889693 1.572653 16 1 0 -0.280295 -0.208240 2.482411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388041 0.000000 3 C 2.416880 1.388451 0.000000 4 C 2.053234 2.675188 3.145755 0.000000 5 C 2.700696 2.885047 2.686340 1.385470 0.000000 6 C 3.175850 2.694952 2.033236 2.406990 1.388201 7 H 1.075636 2.133776 3.383993 2.483663 3.496564 8 H 2.119222 1.075892 2.120244 3.194614 3.583502 9 H 3.218069 3.583942 3.221746 2.119976 1.075714 10 H 3.485810 2.796970 2.391888 2.704380 2.130243 11 H 4.054297 3.492851 2.468075 3.372277 2.128025 12 H 1.073490 2.131517 2.712647 2.412965 2.781664 13 H 3.378785 2.125598 1.076167 4.031348 3.492917 14 H 2.714529 2.129799 1.073748 3.457271 2.785719 15 H 2.398834 2.736871 3.407863 1.073612 2.124946 16 H 2.487879 3.480845 4.048104 1.075598 2.132982 6 7 8 9 10 6 C 0.000000 7 H 4.064091 0.000000 8 H 3.227200 2.439216 0.000000 9 H 2.121933 4.051663 4.435862 0.000000 10 H 1.074120 4.206510 2.955640 3.058698 0.000000 11 H 1.075688 5.018121 4.070267 2.434819 1.802753 12 H 3.456444 1.803070 3.059446 2.923271 4.039422 13 H 2.477094 4.251944 2.429919 4.072382 2.543715 14 H 2.389294 3.767283 3.057222 2.947069 3.093767 15 H 2.689455 2.559136 2.876756 3.057934 2.542973 16 H 3.377801 2.647526 4.032000 2.447917 3.754070 11 12 13 14 15 11 H 0.000000 12 H 4.159943 0.000000 13 H 2.661740 3.762453 0.000000 14 H 2.530720 2.569888 1.800949 0.000000 15 H 3.744142 3.106954 4.116137 3.996639 0.000000 16 H 4.251874 2.581380 5.005581 4.196235 1.800471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115123 -1.103893 -0.270630 2 6 0 -1.405662 0.137131 0.279010 3 6 0 -0.853864 1.298683 -0.244547 4 6 0 0.856661 -1.290614 0.270639 5 6 0 1.410219 -0.146658 -0.281144 6 6 0 1.110073 1.102851 0.243970 7 1 0 -1.524453 -1.991003 0.179344 8 1 0 -1.800178 0.168505 1.279468 9 1 0 1.803298 -0.199568 -1.281069 10 1 0 0.967164 1.206315 1.303501 11 1 0 1.518845 1.977966 -0.229510 12 1 0 -0.947934 -1.186508 -1.327797 13 1 0 -1.091210 2.238589 0.222764 14 1 0 -0.690705 1.370358 -1.303404 15 1 0 0.662188 -1.318203 1.326130 16 1 0 1.089160 -2.251453 -0.153206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918034 3.9862749 2.4549627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3118961579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976085 -0.004644 0.000017 -0.217337 Ang= -25.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619101061 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003196097 -0.000688359 -0.001974315 2 6 -0.003712212 0.001199553 0.002510111 3 6 0.002190463 -0.002963980 -0.000075773 4 6 0.000352362 0.000244160 0.001684271 5 6 -0.000847573 0.001192026 0.002255755 6 6 -0.001892272 0.002371821 -0.004792927 7 1 0.000257077 0.000189156 -0.000283049 8 1 0.000160169 -0.000084705 0.000126590 9 1 0.000070244 0.000020415 0.000103503 10 1 0.000459078 -0.000471486 0.000866233 11 1 0.000490676 0.000087348 -0.000158681 12 1 -0.000100866 -0.000110357 -0.000476530 13 1 0.000575044 -0.000626524 0.000316146 14 1 -0.001113159 0.000415690 -0.000173008 15 1 0.000830202 -0.000396629 0.000573902 16 1 -0.000915330 -0.000378130 -0.000502230 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792927 RMS 0.001434325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004358689 RMS 0.000903247 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05624 0.00237 0.01139 0.01432 0.02101 Eigenvalues --- 0.02254 0.02391 0.02608 0.02898 0.03327 Eigenvalues --- 0.03536 0.04372 0.04748 0.05707 0.06220 Eigenvalues --- 0.08905 0.09216 0.09445 0.10142 0.11402 Eigenvalues --- 0.12004 0.12613 0.14400 0.15159 0.15290 Eigenvalues --- 0.15640 0.18424 0.28106 0.36030 0.36034 Eigenvalues --- 0.36042 0.36055 0.36062 0.36064 0.36070 Eigenvalues --- 0.36082 0.36369 0.36410 0.44100 0.44599 Eigenvalues --- 0.46760 0.473391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D42 D4 A10 1 0.28597 0.27072 0.25684 0.23120 -0.21192 D39 D20 D40 A1 A16 1 0.21049 0.20001 0.19301 0.17859 0.17437 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03336 0.07736 -0.00371 -0.05624 2 R2 -0.66003 -0.00048 0.00152 0.00237 3 R3 0.00170 0.00270 0.00064 0.01139 4 R4 0.00140 -0.00026 0.00113 0.01432 5 R5 -0.03251 -0.08595 -0.00085 0.02101 6 R6 0.00000 0.00021 0.00022 0.02254 7 R7 0.65666 0.28597 0.00092 0.02391 8 R8 -0.00173 -0.00184 0.00006 0.02608 9 R9 -0.00144 -0.00454 0.00013 0.02898 10 R10 -0.03347 0.08853 -0.00052 0.03327 11 R11 -0.00144 0.00031 -0.00184 0.03536 12 R12 -0.00173 0.00043 -0.00086 0.04372 13 R13 0.03207 -0.08946 -0.00121 0.04748 14 R14 0.00000 0.00004 0.00019 0.05707 15 R15 0.00141 -0.00515 -0.00081 0.06220 16 R16 0.00171 -0.00116 0.00012 0.08905 17 A1 0.07376 0.17859 -0.00071 0.09216 18 A2 -0.00188 -0.13640 -0.00104 0.09445 19 A3 -0.01301 -0.01944 -0.00141 0.10142 20 A4 -0.01735 0.02268 0.00057 0.11402 21 A5 0.00723 0.03900 0.00002 0.12004 22 A6 -0.01526 0.00592 -0.00001 0.12613 23 A7 -0.00064 0.07043 -0.00005 0.14400 24 A8 0.00775 -0.03320 0.00016 0.15159 25 A9 -0.00727 -0.02408 -0.00022 0.15290 26 A10 -0.07419 -0.21192 0.00210 0.15640 27 A11 0.00286 0.05329 0.00228 0.18424 28 A12 0.01444 0.05666 0.00099 0.28106 29 A13 0.01722 0.01155 0.00003 0.36030 30 A14 -0.00882 -0.06588 -0.00025 0.36034 31 A15 0.01543 0.05203 -0.00002 0.36042 32 A16 -0.07363 0.17437 0.00012 0.36055 33 A17 -0.00807 -0.00769 0.00022 0.36062 34 A18 0.01826 0.01528 0.00001 0.36064 35 A19 0.01205 -0.02594 0.00009 0.36070 36 A20 0.00407 -0.08455 -0.00007 0.36082 37 A21 0.01529 0.00226 -0.00001 0.36369 38 A22 0.00041 0.04358 -0.00010 0.36410 39 A23 -0.00808 -0.01140 0.00270 0.44100 40 A24 0.00738 -0.01738 0.00149 0.44599 41 A25 0.07352 -0.14595 -0.00366 0.46760 42 A26 0.00886 -0.05442 0.00286 0.47339 43 A27 -0.01743 -0.00882 0.000001000.00000 44 A28 -0.01462 0.02787 0.000001000.00000 45 A29 -0.00116 0.08202 0.000001000.00000 46 A30 -0.01577 0.02243 0.000001000.00000 47 D1 0.06129 0.16608 0.000001000.00000 48 D2 0.06315 0.12656 0.000001000.00000 49 D3 0.05372 0.27072 0.000001000.00000 50 D4 0.05559 0.23120 0.000001000.00000 51 D5 -0.01218 -0.03223 0.000001000.00000 52 D6 -0.01031 -0.07175 0.000001000.00000 53 D7 0.00145 0.12917 0.000001000.00000 54 D8 0.04016 0.02965 0.000001000.00000 55 D9 0.08816 0.10606 0.000001000.00000 56 D10 -0.08734 0.16120 0.000001000.00000 57 D11 -0.04863 0.06168 0.000001000.00000 58 D12 -0.00063 0.13809 0.000001000.00000 59 D13 -0.03900 0.03119 0.000001000.00000 60 D14 -0.00028 -0.06833 0.000001000.00000 61 D15 0.04772 0.00808 0.000001000.00000 62 D16 0.06299 0.12485 0.000001000.00000 63 D17 0.05476 0.16213 0.000001000.00000 64 D18 -0.01002 -0.15056 0.000001000.00000 65 D19 0.06389 0.16273 0.000001000.00000 66 D20 0.05565 0.20001 0.000001000.00000 67 D21 -0.00912 -0.11268 0.000001000.00000 68 D22 -0.00159 0.15391 0.000001000.00000 69 D23 0.03912 0.07877 0.000001000.00000 70 D24 0.08795 0.09324 0.000001000.00000 71 D25 -0.08882 -0.00335 0.000001000.00000 72 D26 -0.04810 -0.07849 0.000001000.00000 73 D27 0.00073 -0.06402 0.000001000.00000 74 D28 -0.04001 -0.00081 0.000001000.00000 75 D29 0.00070 -0.07595 0.000001000.00000 76 D30 0.04954 -0.06148 0.000001000.00000 77 D31 -0.06360 0.09461 0.000001000.00000 78 D32 -0.06404 0.04936 0.000001000.00000 79 D33 0.00972 -0.04006 0.000001000.00000 80 D34 0.00928 -0.08530 0.000001000.00000 81 D35 -0.05626 0.16989 0.000001000.00000 82 D36 -0.05670 0.12465 0.000001000.00000 83 D37 -0.06107 0.14666 0.000001000.00000 84 D38 0.01190 -0.04763 0.000001000.00000 85 D39 -0.05293 0.21049 0.000001000.00000 86 D40 -0.06357 0.19301 0.000001000.00000 87 D41 0.00940 -0.00128 0.000001000.00000 88 D42 -0.05543 0.25684 0.000001000.00000 RFO step: Lambda0=2.435697869D-04 Lambda=-1.16319444D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06282136 RMS(Int)= 0.00190772 Iteration 2 RMS(Cart)= 0.00190131 RMS(Int)= 0.00061222 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00061221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62302 -0.00293 0.00000 0.00161 0.00212 2.62514 R2 6.00149 -0.00246 0.00000 -0.10208 -0.10309 5.89840 R3 2.03266 -0.00009 0.00000 0.00124 0.00124 2.03390 R4 2.02860 0.00012 0.00000 0.00079 0.00079 2.02939 R5 2.62379 0.00256 0.00000 -0.00050 0.00036 2.62415 R6 2.03314 -0.00002 0.00000 -0.00054 -0.00054 2.03260 R7 5.94461 -0.00043 0.00000 -0.03280 -0.03303 5.91159 R8 2.03366 -0.00012 0.00000 -0.00106 -0.00106 2.03260 R9 2.02909 0.00028 0.00000 0.00223 0.00223 2.03132 R10 2.61816 0.00024 0.00000 0.01468 0.01555 2.63371 R11 2.02883 0.00013 0.00000 0.00120 0.00120 2.03003 R12 2.03259 0.00007 0.00000 0.00213 0.00213 2.03472 R13 2.62332 0.00436 0.00000 0.00471 0.00521 2.62853 R14 2.03280 -0.00003 0.00000 -0.00052 -0.00052 2.03229 R15 2.02979 -0.00014 0.00000 -0.00122 -0.00122 2.02857 R16 2.03276 0.00014 0.00000 0.00154 0.00154 2.03430 A1 1.00183 -0.00151 0.00000 -0.00709 -0.00754 0.99429 A2 2.08526 0.00105 0.00000 -0.01245 -0.01310 2.07217 A3 2.08446 -0.00065 0.00000 -0.01324 -0.01366 2.07080 A4 2.45265 0.00042 0.00000 -0.03044 -0.03093 2.42172 A5 1.67491 0.00009 0.00000 0.06281 0.06353 1.73844 A6 1.99081 -0.00010 0.00000 -0.00294 -0.00359 1.98722 A7 2.11235 -0.00084 0.00000 -0.02634 -0.02522 2.08713 A8 2.06127 0.00040 0.00000 0.00576 0.00480 2.06607 A9 2.06233 0.00027 0.00000 0.00967 0.00892 2.07124 A10 1.00717 0.00057 0.00000 0.00127 0.00199 1.00916 A11 2.07061 -0.00027 0.00000 0.04101 0.03921 2.10982 A12 2.08069 -0.00024 0.00000 -0.01462 -0.01519 2.06550 A13 2.44604 -0.00052 0.00000 0.04132 0.04048 2.48652 A14 1.70502 0.00017 0.00000 -0.05620 -0.05654 1.64847 A15 1.98606 0.00027 0.00000 -0.00851 -0.00769 1.97836 A16 1.01503 -0.00258 0.00000 -0.03015 -0.03024 0.98479 A17 1.65456 0.00106 0.00000 0.08042 0.08051 1.73506 A18 2.47882 -0.00020 0.00000 -0.04156 -0.04285 2.43597 A19 2.07731 -0.00076 0.00000 -0.00917 -0.00873 2.06858 A20 2.08781 0.00177 0.00000 -0.01872 -0.02100 2.06680 A21 1.98625 -0.00041 0.00000 0.00313 0.00302 1.98927 A22 2.10151 0.00037 0.00000 0.00431 0.00526 2.10677 A23 2.06643 0.00002 0.00000 -0.00484 -0.00546 2.06098 A24 2.06564 -0.00037 0.00000 -0.00279 -0.00306 2.06258 A25 1.00602 0.00022 0.00000 -0.00331 -0.00300 1.00301 A26 1.70474 0.00057 0.00000 -0.03833 -0.03849 1.66625 A27 2.43446 -0.00038 0.00000 0.05658 0.05670 2.49115 A28 2.08128 -0.00025 0.00000 -0.00523 -0.00577 2.07551 A29 2.07556 -0.00004 0.00000 0.00498 0.00511 2.08067 A30 1.98929 -0.00007 0.00000 -0.00639 -0.00625 1.98304 D1 0.76466 -0.00068 0.00000 0.02285 0.02329 0.78795 D2 -2.04564 -0.00016 0.00000 0.05793 0.05800 -1.98764 D3 3.09837 -0.00080 0.00000 -0.01058 -0.01031 3.08806 D4 0.28807 -0.00028 0.00000 0.02450 0.02440 0.31247 D5 -0.58518 -0.00022 0.00000 -0.06965 -0.06890 -0.65408 D6 2.88770 0.00030 0.00000 -0.03457 -0.03419 2.85351 D7 3.11849 -0.00008 0.00000 0.07046 0.07013 -3.09457 D8 1.02609 0.00064 0.00000 0.05101 0.05061 1.07670 D9 -1.45368 0.00027 0.00000 0.04801 0.04790 -1.40577 D10 1.40494 0.00010 0.00000 0.08460 0.08449 1.48943 D11 -0.68746 0.00083 0.00000 0.06515 0.06497 -0.62250 D12 3.11596 0.00046 0.00000 0.06215 0.06226 -3.10497 D13 -1.04751 -0.00053 0.00000 0.01322 0.01298 -1.03453 D14 -3.13991 0.00019 0.00000 -0.00622 -0.00655 3.13673 D15 0.66351 -0.00018 0.00000 -0.00923 -0.00925 0.65426 D16 -0.79066 -0.00012 0.00000 0.04512 0.04536 -0.74530 D17 -3.12243 0.00032 0.00000 0.01010 0.00917 -3.11326 D18 0.60723 0.00067 0.00000 -0.01985 -0.01922 0.58801 D19 2.01945 -0.00062 0.00000 0.00929 0.00976 2.02921 D20 -0.31232 -0.00018 0.00000 -0.02572 -0.02642 -0.33875 D21 -2.86585 0.00017 0.00000 -0.05568 -0.05482 -2.92067 D22 3.11493 0.00025 0.00000 0.08801 0.08817 -3.08009 D23 -1.04949 -0.00065 0.00000 0.03098 0.03051 -1.01899 D24 1.39360 0.00029 0.00000 0.13769 0.13684 1.53044 D25 -1.46951 0.00070 0.00000 0.13646 0.13757 -1.33194 D26 0.64925 -0.00020 0.00000 0.07943 0.07991 0.72916 D27 3.09235 0.00074 0.00000 0.18614 0.18624 -3.00459 D28 1.02367 0.00077 0.00000 0.06923 0.06919 1.09286 D29 -3.14076 -0.00014 0.00000 0.01221 0.01153 -3.12923 D30 -0.69766 0.00081 0.00000 0.11891 0.11786 -0.57980 D31 0.76316 0.00000 0.00000 0.02925 0.02963 0.79279 D32 -2.03995 -0.00002 0.00000 0.04081 0.04084 -1.99912 D33 -0.57357 -0.00019 0.00000 -0.06707 -0.06667 -0.64024 D34 2.90650 -0.00021 0.00000 -0.05551 -0.05546 2.85104 D35 3.12962 -0.00124 0.00000 -0.01986 -0.01877 3.11085 D36 0.32651 -0.00126 0.00000 -0.00830 -0.00756 0.31895 D37 -0.77937 -0.00102 0.00000 0.02719 0.02726 -0.75211 D38 0.61691 0.00010 0.00000 -0.02352 -0.02334 0.59357 D39 -3.09539 -0.00061 0.00000 -0.03815 -0.03826 -3.13365 D40 2.02389 -0.00092 0.00000 0.01524 0.01559 2.03948 D41 -2.86301 0.00020 0.00000 -0.03546 -0.03501 -2.89802 D42 -0.29213 -0.00052 0.00000 -0.05009 -0.04994 -0.34206 Item Value Threshold Converged? Maximum Force 0.004359 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.239836 0.001800 NO RMS Displacement 0.062807 0.001200 NO Predicted change in Energy=-5.680542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249220 0.811613 0.461990 2 6 0 -0.614005 1.048697 -0.750473 3 6 0 -0.230752 -0.023847 -1.544887 4 6 0 0.184764 -0.014843 1.555659 5 6 0 0.621591 -1.043111 0.722441 6 6 0 1.281700 -0.760213 -0.468773 7 1 0 -1.495394 1.650503 1.089739 8 1 0 -0.130732 1.998335 -0.897303 9 1 0 0.169344 -2.012368 0.834622 10 1 0 1.924213 0.098505 -0.514918 11 1 0 1.602173 -1.572985 -1.097708 12 1 0 -1.950312 0.000657 0.526003 13 1 0 0.285439 0.134775 -2.475110 14 1 0 -0.846184 -0.905163 -1.544012 15 1 0 0.795016 0.864343 1.648565 16 1 0 -0.347594 -0.274955 2.454699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389163 0.000000 3 C 2.400589 1.388643 0.000000 4 C 1.983797 2.662216 3.128278 0.000000 5 C 2.647219 2.841098 2.627959 1.393701 0.000000 6 C 3.121300 2.635376 1.996939 2.420159 1.390959 7 H 1.076293 2.127298 3.368089 2.411098 3.445590 8 H 2.122970 1.075604 2.125697 3.188957 3.527032 9 H 3.182145 3.535008 3.126717 2.123732 1.075440 10 H 3.396108 2.720460 2.391585 2.706625 2.128655 11 H 4.031055 3.450396 2.441190 3.387803 2.134304 12 H 1.073908 2.124499 2.691854 2.370440 2.782575 13 H 3.382284 2.149099 1.075606 4.034801 3.424142 14 H 2.670918 2.121599 1.074931 3.385776 2.703739 15 H 2.364242 2.788317 3.469758 1.074247 2.127478 16 H 2.442222 3.477953 4.009164 1.076725 2.128403 6 7 8 9 10 6 C 0.000000 7 H 3.994091 0.000000 8 H 3.128608 2.435493 0.000000 9 H 2.122279 4.031509 4.378967 0.000000 10 H 1.073475 4.083790 2.824601 3.058858 0.000000 11 H 1.076503 4.977019 3.974600 2.445395 1.799231 12 H 3.466180 1.801871 3.054078 2.939466 4.013109 13 H 2.412245 4.263443 2.476999 3.946901 2.555239 14 H 2.388522 3.726868 3.059478 2.813378 3.121135 15 H 2.712779 2.485219 2.936732 3.054412 2.557784 16 H 3.381829 2.624491 4.055958 2.431147 3.757554 11 12 13 14 15 11 H 0.000000 12 H 4.211050 0.000000 13 H 2.558803 3.744763 0.000000 14 H 2.576747 2.514870 1.796938 0.000000 15 H 3.759533 3.089162 4.218606 4.002154 0.000000 16 H 4.255122 2.522803 4.987146 4.078657 1.803721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912754 -1.242460 -0.231212 2 6 0 -1.395278 -0.047104 0.286541 3 6 0 -1.006737 1.155601 -0.288667 4 6 0 1.015884 -1.174179 0.228294 5 6 0 1.386131 0.069189 -0.280976 6 6 0 0.902958 1.242591 0.288621 7 1 0 -1.182711 -2.163531 0.255775 8 1 0 -1.766880 -0.040201 1.295892 9 1 0 1.766755 0.111756 -1.285906 10 1 0 0.733012 1.273642 1.348104 11 1 0 1.198772 2.189793 -0.128706 12 1 0 -0.793663 -1.332073 -1.294728 13 1 0 -1.346953 2.094299 0.111368 14 1 0 -0.834382 1.181874 -1.349365 15 1 0 0.896107 -1.278292 1.290753 16 1 0 1.388722 -2.059097 -0.258790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5872626 4.1382962 2.5166558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8614525370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997414 -0.000931 -0.000082 -0.071867 Ang= -8.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. 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) = -231.618462285 A.U. after 14 cycles NFock= 14 Conv=0.15D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001454164 0.001906233 0.003485869 2 6 -0.001032308 0.001292633 -0.005340466 3 6 0.000239621 0.001052799 -0.001333834 4 6 0.001683001 -0.002619680 -0.003265857 5 6 0.005863597 -0.001360613 0.002558652 6 6 -0.001665949 -0.004345438 0.005369351 7 1 -0.001561352 0.000074809 -0.000718997 8 1 -0.000126498 -0.000093436 -0.000656187 9 1 0.000280269 -0.000420415 -0.000069035 10 1 0.000100793 0.000568124 -0.000048432 11 1 -0.000937675 -0.000200525 0.000276502 12 1 -0.000574567 -0.000122771 0.000155228 13 1 -0.001199817 0.003158259 -0.000214870 14 1 0.000250751 0.000246625 -0.000470200 15 1 0.000328787 -0.000017226 0.000697373 16 1 -0.000194486 0.000880620 -0.000425097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863597 RMS 0.001960552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008236507 RMS 0.002018077 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05905 0.00337 0.01136 0.01429 0.02102 Eigenvalues --- 0.02261 0.02386 0.02551 0.03018 0.03414 Eigenvalues --- 0.03542 0.04357 0.04840 0.05656 0.06724 Eigenvalues --- 0.08837 0.09367 0.09651 0.10269 0.11323 Eigenvalues --- 0.12009 0.12630 0.14467 0.15001 0.15201 Eigenvalues --- 0.15805 0.18483 0.28490 0.36031 0.36034 Eigenvalues --- 0.36042 0.36055 0.36063 0.36064 0.36070 Eigenvalues --- 0.36083 0.36369 0.36411 0.44286 0.44627 Eigenvalues --- 0.46709 0.475911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D42 D4 A10 1 0.27894 0.25130 0.22445 0.21912 -0.19518 D20 D40 D10 D39 D22 1 0.18928 0.18680 0.18208 0.18106 0.17526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03135 0.07682 0.00395 -0.05905 2 R2 -0.65836 0.01453 -0.00057 0.00337 3 R3 0.00171 0.00259 -0.00023 0.01136 4 R4 0.00143 -0.00004 -0.00065 0.01429 5 R5 -0.03335 -0.08588 0.00044 0.02102 6 R6 0.00000 -0.00020 -0.00005 0.02261 7 R7 0.65875 0.27894 -0.00013 0.02386 8 R8 -0.00172 -0.00243 0.00054 0.02551 9 R9 -0.00142 -0.00467 -0.00150 0.03018 10 R10 -0.03145 0.08492 0.00026 0.03414 11 R11 -0.00142 0.00032 0.00082 0.03542 12 R12 -0.00171 0.00049 -0.00067 0.04357 13 R13 0.03323 -0.09223 0.00193 0.04840 14 R14 0.00000 0.00021 0.00156 0.05656 15 R15 0.00143 -0.00533 0.00572 0.06724 16 R16 0.00172 -0.00141 0.00054 0.08837 17 A1 0.07259 0.17271 0.00109 0.09367 18 A2 -0.00076 -0.14006 0.00404 0.09651 19 A3 -0.01589 -0.02627 0.00530 0.10269 20 A4 -0.01784 0.00026 -0.00101 0.11323 21 A5 0.01147 0.06003 -0.00092 0.12009 22 A6 -0.01604 0.00171 0.00087 0.12630 23 A7 0.00098 0.06599 -0.00305 0.14467 24 A8 0.00797 -0.03151 0.00073 0.15001 25 A9 -0.00903 -0.02209 -0.00077 0.15201 26 A10 -0.07216 -0.19518 -0.00412 0.15805 27 A11 0.00306 0.06766 -0.00061 0.18483 28 A12 0.01203 0.04702 -0.00705 0.28490 29 A13 0.01925 0.02597 -0.00013 0.36031 30 A14 -0.00907 -0.09358 0.00051 0.36034 31 A15 0.01572 0.04645 -0.00009 0.36042 32 A16 -0.07194 0.16689 0.00008 0.36055 33 A17 -0.01079 0.02239 -0.00038 0.36063 34 A18 0.01607 -0.00910 -0.00014 0.36064 35 A19 0.01603 -0.02788 0.00019 0.36070 36 A20 0.00148 -0.09958 -0.00069 0.36083 37 A21 0.01578 0.00577 0.00021 0.36369 38 A22 -0.00113 0.04597 0.00025 0.36411 39 A23 -0.00747 -0.01339 -0.00696 0.44286 40 A24 0.00872 -0.01805 -0.00675 0.44627 41 A25 0.07162 -0.13661 0.00175 0.46709 42 A26 0.00887 -0.07356 -0.00866 0.47591 43 A27 -0.01682 0.00780 0.000001000.00000 44 A28 -0.01300 0.02836 0.000001000.00000 45 A29 -0.00421 0.08226 0.000001000.00000 46 A30 -0.01528 0.02539 0.000001000.00000 47 D1 0.06323 0.17087 0.000001000.00000 48 D2 0.06533 0.13868 0.000001000.00000 49 D3 0.05325 0.25130 0.000001000.00000 50 D4 0.05535 0.21912 0.000001000.00000 51 D5 -0.00991 -0.03901 0.000001000.00000 52 D6 -0.00781 -0.07120 0.000001000.00000 53 D7 -0.00315 0.14200 0.000001000.00000 54 D8 0.03821 0.01988 0.000001000.00000 55 D9 0.08716 0.10936 0.000001000.00000 56 D10 -0.08837 0.18208 0.000001000.00000 57 D11 -0.04701 0.05997 0.000001000.00000 58 D12 0.00194 0.14944 0.000001000.00000 59 D13 -0.04089 0.04492 0.000001000.00000 60 D14 0.00048 -0.07720 0.000001000.00000 61 D15 0.04942 0.01228 0.000001000.00000 62 D16 0.06289 0.12924 0.000001000.00000 63 D17 0.05596 0.15889 0.000001000.00000 64 D18 -0.01000 -0.17426 0.000001000.00000 65 D19 0.06434 0.15963 0.000001000.00000 66 D20 0.05741 0.18928 0.000001000.00000 67 D21 -0.00855 -0.14387 0.000001000.00000 68 D22 0.00194 0.17526 0.000001000.00000 69 D23 0.04051 0.09884 0.000001000.00000 70 D24 0.08832 0.14763 0.000001000.00000 71 D25 -0.08798 0.04304 0.000001000.00000 72 D26 -0.04941 -0.03338 0.000001000.00000 73 D27 -0.00160 0.01541 0.000001000.00000 74 D28 -0.03955 -0.00198 0.000001000.00000 75 D29 -0.00099 -0.07841 0.000001000.00000 76 D30 0.04683 -0.02961 0.000001000.00000 77 D31 -0.06219 0.10616 0.000001000.00000 78 D32 -0.06429 0.06373 0.000001000.00000 79 D33 0.01054 -0.05201 0.000001000.00000 80 D34 0.00844 -0.09444 0.000001000.00000 81 D35 -0.05223 0.15584 0.000001000.00000 82 D36 -0.05433 0.11341 0.000001000.00000 83 D37 -0.06320 0.14340 0.000001000.00000 84 D38 0.01028 -0.07791 0.000001000.00000 85 D39 -0.05460 0.18106 0.000001000.00000 86 D40 -0.06426 0.18680 0.000001000.00000 87 D41 0.00922 -0.03452 0.000001000.00000 88 D42 -0.05567 0.22445 0.000001000.00000 RFO step: Lambda0=2.630892910D-04 Lambda=-1.99893012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03340873 RMS(Int)= 0.00036750 Iteration 2 RMS(Cart)= 0.00042569 RMS(Int)= 0.00013998 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62514 0.00233 0.00000 0.00043 0.00038 2.62552 R2 5.89840 0.00646 0.00000 0.07251 0.07248 5.97088 R3 2.03390 0.00000 0.00000 -0.00049 -0.00049 2.03341 R4 2.02939 0.00048 0.00000 0.00081 0.00081 2.03020 R5 2.62415 -0.00361 0.00000 0.00205 0.00211 2.62627 R6 2.03260 -0.00005 0.00000 0.00020 0.00020 2.03279 R7 5.91159 0.00555 0.00000 0.03362 0.03365 5.94524 R8 2.03260 0.00008 0.00000 0.00062 0.00062 2.03322 R9 2.03132 -0.00035 0.00000 -0.00067 -0.00067 2.03066 R10 2.63371 -0.00497 0.00000 -0.01045 -0.01040 2.62332 R11 2.03003 0.00023 0.00000 0.00021 0.00021 2.03024 R12 2.03472 -0.00047 0.00000 -0.00132 -0.00132 2.03339 R13 2.62853 -0.00824 0.00000 -0.00287 -0.00292 2.62561 R14 2.03229 0.00025 0.00000 0.00067 0.00067 2.03296 R15 2.02857 0.00052 0.00000 0.00140 0.00140 2.02997 R16 2.03430 -0.00029 0.00000 -0.00055 -0.00055 2.03375 A1 0.99429 0.00464 0.00000 0.01019 0.00984 1.00413 A2 2.07217 -0.00267 0.00000 0.00061 0.00053 2.07269 A3 2.07080 0.00043 0.00000 0.00788 0.00804 2.07883 A4 2.42172 0.00038 0.00000 0.01802 0.01799 2.43971 A5 1.73844 -0.00129 0.00000 -0.02799 -0.02779 1.71065 A6 1.98722 0.00042 0.00000 -0.00045 -0.00054 1.98668 A7 2.08713 0.00043 0.00000 0.01182 0.01194 2.09907 A8 2.06607 0.00019 0.00000 -0.00318 -0.00331 2.06277 A9 2.07124 -0.00056 0.00000 -0.00809 -0.00809 2.06315 A10 1.00916 0.00279 0.00000 0.01672 0.01698 1.02614 A11 2.10982 -0.00200 0.00000 -0.01794 -0.01809 2.09174 A12 2.06550 0.00014 0.00000 0.00281 0.00234 2.06784 A13 2.48652 0.00011 0.00000 -0.01540 -0.01531 2.47121 A14 1.64847 -0.00081 0.00000 0.02124 0.02117 1.66965 A15 1.97836 0.00070 0.00000 0.00028 0.00029 1.97865 A16 0.98479 0.00600 0.00000 0.02241 0.02227 1.00706 A17 1.73506 -0.00156 0.00000 -0.02830 -0.02837 1.70670 A18 2.43597 -0.00036 0.00000 0.01362 0.01348 2.44944 A19 2.06858 0.00117 0.00000 0.00841 0.00871 2.07729 A20 2.06680 -0.00395 0.00000 -0.00051 -0.00078 2.06602 A21 1.98927 0.00099 0.00000 -0.00126 -0.00135 1.98793 A22 2.10677 -0.00154 0.00000 -0.00174 -0.00188 2.10489 A23 2.06098 0.00083 0.00000 -0.00017 -0.00018 2.06079 A24 2.06258 0.00032 0.00000 -0.00287 -0.00281 2.05978 A25 1.00301 0.00360 0.00000 0.01939 0.01961 1.02263 A26 1.66625 -0.00164 0.00000 0.01022 0.01021 1.67646 A27 2.49115 -0.00020 0.00000 -0.02015 -0.02028 2.47087 A28 2.07551 0.00020 0.00000 0.00064 0.00029 2.07580 A29 2.08067 -0.00226 0.00000 -0.00658 -0.00626 2.07441 A30 1.98304 0.00122 0.00000 0.00120 0.00114 1.98418 D1 0.78795 -0.00022 0.00000 -0.02818 -0.02807 0.75987 D2 -1.98764 -0.00030 0.00000 -0.02806 -0.02794 -2.01558 D3 3.08806 0.00196 0.00000 -0.00517 -0.00518 3.08289 D4 0.31247 0.00189 0.00000 -0.00505 -0.00504 0.30743 D5 -0.65408 -0.00111 0.00000 0.00890 0.00908 -0.64501 D6 2.85351 -0.00119 0.00000 0.00902 0.00921 2.86272 D7 -3.09457 -0.00032 0.00000 -0.03585 -0.03589 -3.13045 D8 1.07670 -0.00072 0.00000 -0.02435 -0.02448 1.05222 D9 -1.40577 0.00037 0.00000 -0.01317 -0.01325 -1.41902 D10 1.48943 -0.00081 0.00000 -0.03853 -0.03849 1.45093 D11 -0.62250 -0.00121 0.00000 -0.02703 -0.02708 -0.64958 D12 -3.10497 -0.00012 0.00000 -0.01585 -0.01586 -3.12082 D13 -1.03453 0.00031 0.00000 -0.00985 -0.00993 -1.04447 D14 3.13673 -0.00008 0.00000 0.00165 0.00148 3.13821 D15 0.65426 0.00101 0.00000 0.01283 0.01270 0.66696 D16 -0.74530 0.00036 0.00000 -0.01056 -0.01031 -0.75561 D17 -3.11326 -0.00094 0.00000 -0.00079 -0.00074 -3.11400 D18 0.58801 0.00111 0.00000 0.02833 0.02853 0.61654 D19 2.02921 0.00059 0.00000 -0.00963 -0.00944 2.01977 D20 -0.33875 -0.00071 0.00000 0.00013 0.00013 -0.33862 D21 -2.92067 0.00134 0.00000 0.02925 0.02940 -2.89127 D22 -3.08009 -0.00108 0.00000 -0.04133 -0.04113 -3.12122 D23 -1.01899 0.00037 0.00000 -0.01609 -0.01611 -1.03510 D24 1.53044 -0.00149 0.00000 -0.05796 -0.05791 1.47253 D25 -1.33194 -0.00114 0.00000 -0.04519 -0.04505 -1.37698 D26 0.72916 0.00031 0.00000 -0.01995 -0.02002 0.70914 D27 -3.00459 -0.00155 0.00000 -0.06183 -0.06182 -3.06642 D28 1.09286 -0.00101 0.00000 -0.02538 -0.02546 1.06740 D29 -3.12923 0.00044 0.00000 -0.00013 -0.00044 -3.12967 D30 -0.57980 -0.00142 0.00000 -0.04201 -0.04224 -0.62204 D31 0.79279 -0.00144 0.00000 -0.03297 -0.03287 0.75992 D32 -1.99912 -0.00029 0.00000 -0.01718 -0.01712 -2.01623 D33 -0.64024 -0.00229 0.00000 -0.00256 -0.00244 -0.64268 D34 2.85104 -0.00114 0.00000 0.01323 0.01331 2.86435 D35 3.11085 0.00046 0.00000 -0.01358 -0.01348 3.09737 D36 0.31895 0.00160 0.00000 0.00221 0.00227 0.32122 D37 -0.75211 0.00153 0.00000 0.00090 0.00092 -0.75119 D38 0.59357 0.00167 0.00000 0.02836 0.02841 0.62198 D39 -3.13365 0.00051 0.00000 0.02002 0.01999 -3.11366 D40 2.03948 0.00048 0.00000 -0.01438 -0.01431 2.02517 D41 -2.89802 0.00062 0.00000 0.01309 0.01318 -2.88484 D42 -0.34206 -0.00054 0.00000 0.00474 0.00476 -0.33730 Item Value Threshold Converged? Maximum Force 0.008237 0.000450 NO RMS Force 0.002018 0.000300 NO Maximum Displacement 0.114368 0.001800 NO RMS Displacement 0.033528 0.001200 NO Predicted change in Energy=-8.987051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280327 0.822917 0.449716 2 6 0 -0.636703 1.063050 -0.757936 3 6 0 -0.218287 0.001887 -1.551845 4 6 0 0.213472 -0.024447 1.564360 5 6 0 0.643428 -1.060972 0.747138 6 6 0 1.277623 -0.793574 -0.459828 7 1 0 -1.544954 1.660781 1.070845 8 1 0 -0.170932 2.021677 -0.903665 9 1 0 0.192234 -2.028861 0.877345 10 1 0 1.931051 0.056444 -0.526449 11 1 0 1.576076 -1.618244 -1.083593 12 1 0 -1.961909 -0.004268 0.523244 13 1 0 0.302112 0.195296 -2.473483 14 1 0 -0.824091 -0.885120 -1.582471 15 1 0 0.811527 0.865188 1.635969 16 1 0 -0.310274 -0.271810 2.471185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389366 0.000000 3 C 2.410034 1.389760 0.000000 4 C 2.047412 2.701575 3.146084 0.000000 5 C 2.708935 2.900940 2.675359 1.388199 0.000000 6 C 3.159656 2.683388 2.015690 2.412739 1.389414 7 H 1.076032 2.127590 3.374978 2.485079 3.507384 8 H 2.121185 1.075707 2.121776 3.228861 3.590413 9 H 3.237891 3.594606 3.192715 2.118989 1.075796 10 H 3.442866 2.767707 2.382030 2.707046 2.128055 11 H 4.058244 3.491674 2.462483 3.377652 2.128841 12 H 1.074334 2.129967 2.710397 2.411765 2.820378 13 H 3.382767 2.139503 1.075936 4.044789 3.473774 14 H 2.693571 2.123755 1.074577 3.423425 2.758916 15 H 2.405169 2.804871 3.459475 1.074359 2.127997 16 H 2.495149 3.509363 4.033379 1.076025 2.122419 6 7 8 9 10 6 C 0.000000 7 H 4.041505 0.000000 8 H 3.197022 2.432462 0.000000 9 H 2.119442 4.082735 4.439679 0.000000 10 H 1.074215 4.148235 2.902200 3.056570 0.000000 11 H 1.076215 5.013426 4.041465 2.434935 1.800277 12 H 3.476205 1.801695 3.057470 2.977363 4.032452 13 H 2.446282 4.256942 2.454336 4.023307 2.542373 14 H 2.384515 3.747178 3.055628 2.896853 3.097181 15 H 2.713135 2.550557 2.958452 3.055250 2.565823 16 H 3.374092 2.687061 4.082783 2.424885 3.757272 11 12 13 14 15 11 H 0.000000 12 H 4.207634 0.000000 13 H 2.616048 3.761115 0.000000 14 H 2.558741 2.550405 1.797090 0.000000 15 H 3.761381 3.112243 4.194741 4.012129 0.000000 16 H 4.243543 2.567869 5.004293 4.131862 1.802439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058000 -1.156444 -0.246897 2 6 0 -1.422588 0.077719 0.276799 3 6 0 -0.907160 1.248792 -0.265744 4 6 0 0.926737 -1.255782 0.245897 5 6 0 1.422156 -0.067181 -0.272644 6 6 0 1.035272 1.154444 0.264410 7 1 0 -1.428176 -2.049260 0.226067 8 1 0 -1.810540 0.109612 1.279606 9 1 0 1.816901 -0.076969 -1.273353 10 1 0 0.867553 1.227065 1.322962 11 1 0 1.416327 2.059458 -0.176026 12 1 0 -0.918006 -1.253317 -1.307657 13 1 0 -1.174096 2.199599 0.161279 14 1 0 -0.736315 1.290543 -1.325831 15 1 0 0.770063 -1.336848 1.305675 16 1 0 1.217798 -2.179170 -0.223643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979025 3.9867428 2.4537073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3125997751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998904 0.000495 0.000955 0.046797 Ang= 5.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. 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) = -231.619128309 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591632 0.001020046 -0.002685753 2 6 0.001284563 -0.000678389 0.004663484 3 6 0.001385908 -0.005495247 -0.000867508 4 6 0.002938436 -0.001942281 0.001222981 5 6 -0.004244762 0.002693409 0.000754819 6 6 0.000215487 0.002225295 -0.003198457 7 1 0.000293895 -0.000421562 0.000616597 8 1 -0.000208427 0.000229038 -0.000177646 9 1 0.000368625 -0.000292980 0.000289452 10 1 0.000726677 -0.000366361 0.000744060 11 1 -0.000494163 0.000226780 -0.000445255 12 1 0.001033268 -0.000524684 0.000210069 13 1 -0.000254821 0.001550626 0.000228677 14 1 -0.000581592 0.000323759 -0.000496213 15 1 -0.000584728 0.000118489 -0.000579273 16 1 -0.001286734 0.001334061 -0.000280033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495247 RMS 0.001657664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003950880 RMS 0.001018574 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07080 -0.00048 0.01142 0.01434 0.02118 Eigenvalues --- 0.02273 0.02410 0.02582 0.03130 0.03388 Eigenvalues --- 0.03621 0.04501 0.05059 0.05797 0.07208 Eigenvalues --- 0.08882 0.09137 0.09843 0.11103 0.11845 Eigenvalues --- 0.11969 0.12553 0.14699 0.15020 0.15193 Eigenvalues --- 0.16326 0.18685 0.29820 0.36031 0.36034 Eigenvalues --- 0.36043 0.36055 0.36063 0.36064 0.36073 Eigenvalues --- 0.36087 0.36369 0.36411 0.44572 0.45773 Eigenvalues --- 0.47064 0.487491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D4 R7 D10 D42 1 0.24464 0.22538 0.22167 0.21207 0.20022 D40 A10 D22 D24 D35 1 0.19428 -0.19367 0.18246 0.18039 0.17324 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03260 0.07816 -0.00330 -0.07080 2 R2 -0.65957 -0.05997 -0.00160 -0.00048 3 R3 0.00171 0.00354 0.00002 0.01142 4 R4 0.00142 0.00043 -0.00009 0.01434 5 R5 -0.03265 -0.09513 0.00011 0.02118 6 R6 0.00000 -0.00075 -0.00010 0.02273 7 R7 0.65783 0.22167 -0.00017 0.02410 8 R8 -0.00173 -0.00181 0.00019 0.02582 9 R9 -0.00143 -0.00416 0.00012 0.03130 10 R10 -0.03246 0.08509 0.00031 0.03388 11 R11 -0.00143 0.00128 0.00047 0.03621 12 R12 -0.00172 0.00110 0.00029 0.04501 13 R13 0.03238 -0.10232 0.00098 0.05059 14 R14 0.00000 -0.00076 -0.00054 0.05797 15 R15 0.00142 -0.00549 -0.00096 0.07208 16 R16 0.00172 -0.00056 0.00002 0.08882 17 A1 0.07388 0.16954 0.00044 0.09137 18 A2 -0.00182 -0.14671 -0.00048 0.09843 19 A3 -0.01525 -0.02575 0.00093 0.11103 20 A4 -0.01694 -0.00112 0.00192 0.11845 21 A5 0.00888 0.07328 0.00179 0.11969 22 A6 -0.01559 0.00266 0.00002 0.12553 23 A7 -0.00005 0.04625 0.00173 0.14699 24 A8 0.00890 -0.02504 0.00048 0.15020 25 A9 -0.00900 -0.01378 0.00075 0.15193 26 A10 -0.07420 -0.19367 -0.00182 0.16326 27 A11 0.00351 0.07127 -0.00168 0.18685 28 A12 0.01376 0.04878 0.00335 0.29820 29 A13 0.01825 0.04004 -0.00001 0.36031 30 A14 -0.00847 -0.09961 0.00006 0.36034 31 A15 0.01579 0.04252 0.00015 0.36043 32 A16 -0.07391 0.15403 -0.00006 0.36055 33 A17 -0.00875 0.03021 0.00001 0.36063 34 A18 0.01634 0.00124 -0.00002 0.36064 35 A19 0.01530 -0.03136 -0.00020 0.36073 36 A20 0.00272 -0.10522 0.00025 0.36087 37 A21 0.01548 0.00681 0.00002 0.36369 38 A22 0.00003 0.03107 0.00011 0.36411 39 A23 -0.00910 -0.00464 0.00064 0.44572 40 A24 0.00899 -0.00938 0.00245 0.45773 41 A25 0.07350 -0.14016 0.00282 0.47064 42 A26 0.00806 -0.07521 0.00560 0.48749 43 A27 -0.01661 0.03299 0.000001000.00000 44 A28 -0.01435 0.02681 0.000001000.00000 45 A29 -0.00342 0.06988 0.000001000.00000 46 A30 -0.01568 0.02320 0.000001000.00000 47 D1 0.06116 0.16699 0.000001000.00000 48 D2 0.06347 0.14774 0.000001000.00000 49 D3 0.05310 0.24464 0.000001000.00000 50 D4 0.05541 0.22538 0.000001000.00000 51 D5 -0.01178 -0.06560 0.000001000.00000 52 D6 -0.00947 -0.08486 0.000001000.00000 53 D7 -0.00070 0.16251 0.000001000.00000 54 D8 0.03889 0.04904 0.000001000.00000 55 D9 0.08808 0.09827 0.000001000.00000 56 D10 -0.08792 0.21207 0.000001000.00000 57 D11 -0.04834 0.09860 0.000001000.00000 58 D12 0.00086 0.14784 0.000001000.00000 59 D13 -0.03948 0.05017 0.000001000.00000 60 D14 0.00011 -0.06330 0.000001000.00000 61 D15 0.04931 -0.01407 0.000001000.00000 62 D16 0.06112 0.13963 0.000001000.00000 63 D17 0.05564 0.15189 0.000001000.00000 64 D18 -0.01044 -0.16111 0.000001000.00000 65 D19 0.06248 0.15658 0.000001000.00000 66 D20 0.05701 0.16884 0.000001000.00000 67 D21 -0.00907 -0.14416 0.000001000.00000 68 D22 0.00010 0.18246 0.000001000.00000 69 D23 0.03898 0.09428 0.000001000.00000 70 D24 0.08791 0.18039 0.000001000.00000 71 D25 -0.08840 0.05736 0.000001000.00000 72 D26 -0.04952 -0.03082 0.000001000.00000 73 D27 -0.00059 0.05529 0.000001000.00000 74 D28 -0.03922 0.01473 0.000001000.00000 75 D29 -0.00033 -0.07345 0.000001000.00000 76 D30 0.04859 0.01265 0.000001000.00000 77 D31 -0.06176 0.11242 0.000001000.00000 78 D32 -0.06333 0.06265 0.000001000.00000 79 D33 0.01091 -0.05493 0.000001000.00000 80 D34 0.00934 -0.10470 0.000001000.00000 81 D35 -0.05368 0.17324 0.000001000.00000 82 D36 -0.05526 0.12346 0.000001000.00000 83 D37 -0.06013 0.14358 0.000001000.00000 84 D38 0.01176 -0.07437 0.000001000.00000 85 D39 -0.05373 0.14952 0.000001000.00000 86 D40 -0.06224 0.19428 0.000001000.00000 87 D41 0.00964 -0.02366 0.000001000.00000 88 D42 -0.05585 0.20022 0.000001000.00000 RFO step: Lambda0=1.536886211D-04 Lambda=-1.99463340D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.08369764 RMS(Int)= 0.01530758 Iteration 2 RMS(Cart)= 0.01533041 RMS(Int)= 0.00262617 Iteration 3 RMS(Cart)= 0.00022914 RMS(Int)= 0.00261713 Iteration 4 RMS(Cart)= 0.00000136 RMS(Int)= 0.00261713 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00261713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 -0.00108 0.00000 -0.00121 0.00121 2.62673 R2 5.97088 -0.00311 0.00000 -0.03020 -0.03434 5.93655 R3 2.03341 -0.00004 0.00000 -0.00086 -0.00086 2.03254 R4 2.03020 -0.00024 0.00000 -0.00310 -0.00310 2.02710 R5 2.62627 0.00350 0.00000 -0.00473 -0.00241 2.62386 R6 2.03279 0.00014 0.00000 0.00171 0.00171 2.03450 R7 5.94524 -0.00195 0.00000 0.10307 0.10293 6.04817 R8 2.03322 -0.00004 0.00000 -0.00075 -0.00075 2.03248 R9 2.03066 0.00007 0.00000 -0.00248 -0.00248 2.02818 R10 2.62332 -0.00051 0.00000 0.01234 0.01462 2.63793 R11 2.03024 -0.00027 0.00000 -0.00185 -0.00185 2.02840 R12 2.03339 0.00008 0.00000 -0.00167 -0.00167 2.03172 R13 2.62561 0.00395 0.00000 0.00010 0.00275 2.62837 R14 2.03296 0.00014 0.00000 -0.00038 -0.00038 2.03258 R15 2.02997 0.00011 0.00000 -0.00162 -0.00162 2.02835 R16 2.03375 -0.00005 0.00000 -0.00162 -0.00162 2.03213 A1 1.00413 -0.00273 0.00000 0.02204 0.02397 1.02810 A2 2.07269 0.00194 0.00000 0.00031 -0.00180 2.07089 A3 2.07883 -0.00054 0.00000 -0.00759 -0.00755 2.07128 A4 2.43971 0.00018 0.00000 0.05485 0.05555 2.49526 A5 1.71065 0.00026 0.00000 -0.07154 -0.07265 1.63800 A6 1.98668 -0.00027 0.00000 0.00994 0.01106 1.99774 A7 2.09907 0.00040 0.00000 0.04783 0.05104 2.15011 A8 2.06277 -0.00013 0.00000 -0.01202 -0.01422 2.04855 A9 2.06315 -0.00008 0.00000 -0.01078 -0.01422 2.04893 A10 1.02614 -0.00122 0.00000 -0.09868 -0.09971 0.92643 A11 2.09174 0.00027 0.00000 -0.04383 -0.05430 2.03743 A12 2.06784 0.00003 0.00000 0.04812 0.04908 2.11691 A13 2.47121 -0.00034 0.00000 -0.07875 -0.08617 2.38504 A14 1.66965 0.00104 0.00000 0.08313 0.08576 1.75541 A15 1.97865 -0.00017 0.00000 0.03800 0.04119 2.01985 A16 1.00706 -0.00295 0.00000 0.01612 0.01752 1.02458 A17 1.70670 0.00059 0.00000 -0.09051 -0.09141 1.61528 A18 2.44944 -0.00011 0.00000 0.02963 0.02513 2.47458 A19 2.07729 -0.00026 0.00000 -0.02496 -0.02599 2.05130 A20 2.06602 0.00205 0.00000 0.06955 0.06670 2.13273 A21 1.98793 -0.00044 0.00000 0.00088 -0.00004 1.98789 A22 2.10489 0.00056 0.00000 0.00250 0.00506 2.10995 A23 2.06079 -0.00015 0.00000 0.01101 0.00822 2.06902 A24 2.05978 -0.00024 0.00000 0.01030 0.00815 2.06793 A25 1.02263 -0.00113 0.00000 -0.07064 -0.07317 0.94946 A26 1.67646 0.00102 0.00000 0.05921 0.05883 1.73529 A27 2.47087 -0.00062 0.00000 -0.09153 -0.08756 2.38332 A28 2.07580 -0.00023 0.00000 0.00913 0.00979 2.08559 A29 2.07441 0.00066 0.00000 0.04126 0.03747 2.11188 A30 1.98418 -0.00020 0.00000 0.00786 0.00573 1.98991 D1 0.75987 0.00037 0.00000 0.04573 0.04557 0.80545 D2 -2.01558 -0.00016 0.00000 -0.02743 -0.02928 -2.04486 D3 3.08289 -0.00053 0.00000 0.11463 0.11577 -3.08453 D4 0.30743 -0.00106 0.00000 0.04147 0.04092 0.34835 D5 -0.64501 0.00145 0.00000 0.12277 0.12250 -0.52250 D6 2.86272 0.00092 0.00000 0.04961 0.04766 2.91038 D7 -3.13045 0.00003 0.00000 -0.02762 -0.02729 3.12544 D8 1.05222 0.00070 0.00000 -0.01688 -0.01538 1.03684 D9 -1.41902 0.00007 0.00000 -0.00252 -0.00185 -1.42087 D10 1.45093 0.00001 0.00000 -0.02591 -0.02702 1.42391 D11 -0.64958 0.00067 0.00000 -0.01518 -0.01511 -0.66469 D12 -3.12082 0.00005 0.00000 -0.00082 -0.00158 -3.12240 D13 -1.04447 -0.00025 0.00000 0.00549 0.00559 -1.03888 D14 3.13821 0.00042 0.00000 0.01622 0.01750 -3.12748 D15 0.66696 -0.00021 0.00000 0.03059 0.03103 0.69799 D16 -0.75561 -0.00085 0.00000 -0.03976 -0.03983 -0.79544 D17 -3.11400 -0.00012 0.00000 0.06155 0.05326 -3.06074 D18 0.61654 -0.00029 0.00000 -0.02914 -0.03027 0.58626 D19 2.01977 -0.00032 0.00000 0.03316 0.03504 2.05480 D20 -0.33862 0.00041 0.00000 0.13448 0.12813 -0.21049 D21 -2.89127 0.00024 0.00000 0.04378 0.04459 -2.84668 D22 -3.12122 0.00015 0.00000 -0.07790 -0.08080 3.08116 D23 -1.03510 0.00005 0.00000 -0.05234 -0.05581 -1.09091 D24 1.47253 0.00009 0.00000 -0.19591 -0.20029 1.27224 D25 -1.37698 -0.00070 0.00000 -0.23538 -0.23045 -1.60743 D26 0.70914 -0.00080 0.00000 -0.20982 -0.20546 0.50368 D27 -3.06642 -0.00077 0.00000 -0.35339 -0.34994 2.86683 D28 1.06740 0.00050 0.00000 -0.10511 -0.10454 0.96286 D29 -3.12967 0.00040 0.00000 -0.07955 -0.07955 3.07397 D30 -0.62204 0.00044 0.00000 -0.22312 -0.22403 -0.84606 D31 0.75992 0.00035 0.00000 0.03472 0.03548 0.79540 D32 -2.01623 -0.00012 0.00000 -0.03994 -0.03951 -2.05574 D33 -0.64268 0.00134 0.00000 0.12863 0.12842 -0.51426 D34 2.86435 0.00087 0.00000 0.05396 0.05343 2.91778 D35 3.09737 -0.00093 0.00000 0.04743 0.04951 -3.13630 D36 0.32122 -0.00140 0.00000 -0.02723 -0.02548 0.29574 D37 -0.75119 -0.00100 0.00000 -0.05238 -0.05140 -0.80259 D38 0.62198 -0.00022 0.00000 -0.02715 -0.02826 0.59373 D39 -3.11366 0.00014 0.00000 0.08048 0.08231 -3.03135 D40 2.02517 -0.00051 0.00000 0.02238 0.02356 2.04873 D41 -2.88484 0.00027 0.00000 0.04761 0.04670 -2.83814 D42 -0.33730 0.00062 0.00000 0.15525 0.15727 -0.18003 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.353177 0.001800 NO RMS Displacement 0.093557 0.001200 NO Predicted change in Energy=-1.228681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254797 0.742700 0.488703 2 6 0 -0.624623 1.025119 -0.717627 3 6 0 -0.228872 0.043660 -1.616520 4 6 0 0.213636 0.038799 1.553291 5 6 0 0.598377 -1.047657 0.765751 6 6 0 1.289788 -0.856543 -0.425865 7 1 0 -1.578015 1.562083 1.105960 8 1 0 -0.196082 2.005820 -0.834546 9 1 0 0.130213 -2.000203 0.940072 10 1 0 1.987433 -0.044952 -0.507748 11 1 0 1.498943 -1.681424 -1.083301 12 1 0 -1.870378 -0.133264 0.555157 13 1 0 0.318271 0.372530 -2.482123 14 1 0 -0.793164 -0.861162 -1.738060 15 1 0 0.826402 0.919352 1.517298 16 1 0 -0.317084 -0.084916 2.480091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390004 0.000000 3 C 2.444002 1.388484 0.000000 4 C 1.945539 2.613919 3.200553 0.000000 5 C 2.591600 2.827108 2.747823 1.395934 0.000000 6 C 3.141485 2.700138 2.129402 2.424211 1.390872 7 H 1.075576 2.126677 3.396718 2.393849 3.415138 8 H 2.113607 1.076612 2.112494 3.120706 3.537773 9 H 3.105721 3.531333 3.292793 2.130851 1.075597 10 H 3.482149 2.830536 2.479765 2.720524 2.134642 11 H 3.991323 3.459570 2.499116 3.400411 2.152132 12 H 1.072693 2.124555 2.728008 2.317109 2.641063 13 H 3.381919 2.104369 1.075541 4.050542 3.555852 14 H 2.782795 2.151219 1.073266 3.557607 2.870581 15 H 2.328219 2.666749 3.420710 1.073383 2.118005 16 H 2.351570 3.398846 4.099578 1.075141 2.168847 6 7 8 9 10 6 C 0.000000 7 H 4.052226 0.000000 8 H 3.250839 2.423263 0.000000 9 H 2.125642 3.954168 4.393627 0.000000 10 H 1.073356 4.230725 3.013337 3.060793 0.000000 11 H 1.075358 4.978039 4.065804 2.463550 1.802199 12 H 3.387062 1.806395 3.051266 2.763329 4.002533 13 H 2.585085 4.229099 2.376280 4.168531 2.618883 14 H 2.461821 3.817925 3.064707 3.053265 3.148267 15 H 2.672904 2.522603 2.785149 3.056415 2.525606 16 H 3.409109 2.488129 3.920795 2.498011 3.773537 11 12 13 14 15 11 H 0.000000 12 H 4.053846 0.000000 13 H 2.751257 3.777709 0.000000 14 H 2.520971 2.636109 1.819592 0.000000 15 H 3.738912 3.050629 4.068487 4.048528 0.000000 16 H 4.306339 2.473950 5.023595 4.315322 1.800857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380358 -1.463669 -0.282612 2 6 0 -1.265692 -0.546649 0.271797 3 6 0 -1.445986 0.735165 -0.230534 4 6 0 1.339982 -0.753712 0.284407 5 6 0 1.292331 0.515818 -0.294086 6 6 0 0.480528 1.512538 0.236998 7 1 0 -0.337322 -2.454925 0.132626 8 1 0 -1.621338 -0.742514 1.268916 9 1 0 1.668876 0.639481 -1.294001 10 1 0 0.324857 1.557850 1.298039 11 1 0 0.364591 2.457469 -0.263060 12 1 0 -0.179854 -1.413927 -1.335225 13 1 0 -2.099926 1.384596 0.323894 14 1 0 -1.369762 0.937738 -1.281750 15 1 0 1.161677 -0.824715 1.340492 16 1 0 1.963373 -1.537991 -0.105747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370408 4.0617074 2.4704202 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6235218374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974735 -0.001775 -0.002671 -0.223341 Ang= -25.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. 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) = -231.617685486 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005942576 -0.009701462 0.015066838 2 6 0.001597958 -0.002641811 -0.028127927 3 6 -0.010123268 0.023214217 0.012356027 4 6 -0.013358592 0.016851697 -0.010986068 5 6 0.020108930 -0.013059765 -0.014193932 6 6 -0.004623549 -0.006563929 0.019934765 7 1 -0.001801095 0.000276366 -0.000779874 8 1 0.000663530 -0.000464195 0.000122818 9 1 -0.001909944 0.000712786 -0.001196328 10 1 -0.003123380 0.002408622 -0.001710822 11 1 0.000417569 -0.001916026 0.003596741 12 1 -0.006227312 0.002314638 -0.002371168 13 1 0.001592050 -0.004691390 -0.000804941 14 1 0.001764486 -0.000094087 0.002373232 15 1 0.004089648 -0.000745163 0.005005695 16 1 0.004990392 -0.005900500 0.001714944 ------------------------------------------------------------------- Cartesian Forces: Max 0.028127927 RMS 0.009136397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024115726 RMS 0.004950325 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11420 0.00807 0.01328 0.01551 0.02081 Eigenvalues --- 0.02218 0.02331 0.02721 0.03017 0.03466 Eigenvalues --- 0.03596 0.04358 0.05157 0.05725 0.07288 Eigenvalues --- 0.08564 0.09687 0.10204 0.11552 0.12012 Eigenvalues --- 0.12180 0.12710 0.14531 0.15383 0.15499 Eigenvalues --- 0.16200 0.19262 0.29563 0.36031 0.36034 Eigenvalues --- 0.36048 0.36055 0.36063 0.36064 0.36073 Eigenvalues --- 0.36090 0.36369 0.36411 0.44492 0.45449 Eigenvalues --- 0.47581 0.511371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D42 R7 A10 D18 1 0.25876 0.23339 0.22935 -0.21767 -0.20601 D35 D4 D20 A1 D1 1 0.20154 0.19902 0.19384 0.18845 0.18830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03214 0.11159 0.02062 -0.11420 2 R2 -0.65583 -0.05148 0.00437 0.00807 3 R3 0.00174 0.00355 0.00056 0.01328 4 R4 0.00147 0.00321 -0.00060 0.01551 5 R5 -0.03418 -0.13872 -0.00108 0.02081 6 R6 0.00000 0.00019 0.00047 0.02218 7 R7 0.66220 0.22935 0.00059 0.02331 8 R8 -0.00170 -0.00236 -0.00134 0.02721 9 R9 -0.00139 -0.00948 -0.00013 0.03017 10 R10 -0.03292 0.11812 -0.00128 0.03466 11 R11 -0.00139 0.00479 -0.00138 0.03596 12 R12 -0.00169 0.00001 -0.00021 0.04358 13 R13 0.03475 -0.14499 0.00471 0.05157 14 R14 0.00001 -0.00009 0.00155 0.05725 15 R15 0.00146 -0.00654 0.00028 0.07288 16 R16 0.00175 -0.00429 -0.00131 0.08564 17 A1 0.07262 0.18845 0.00027 0.09687 18 A2 -0.00554 -0.14996 0.00190 0.10204 19 A3 -0.01138 -0.00577 0.00106 0.11552 20 A4 -0.01619 -0.00267 -0.00425 0.12012 21 A5 0.00775 0.04707 -0.00134 0.12180 22 A6 -0.01561 0.00554 0.00067 0.12710 23 A7 0.00102 0.05796 -0.00031 0.14531 24 A8 0.00563 -0.02388 0.00006 0.15383 25 A9 -0.00630 -0.01817 0.00134 0.15499 26 A10 -0.07104 -0.21767 -0.00188 0.16200 27 A11 -0.00138 0.05588 0.00866 0.19262 28 A12 0.01398 0.04548 -0.01100 0.29563 29 A13 0.01371 -0.00345 0.00001 0.36031 30 A14 -0.00738 -0.06343 0.00024 0.36034 31 A15 0.01418 0.05032 -0.00068 0.36048 32 A16 -0.07226 0.16824 0.00062 0.36055 33 A17 -0.00837 0.02111 -0.00051 0.36063 34 A18 0.02034 -0.01823 0.00039 0.36064 35 A19 0.00978 -0.01042 0.00030 0.36073 36 A20 0.00176 -0.09351 0.00126 0.36090 37 A21 0.01671 0.00872 0.00009 0.36369 38 A22 -0.00194 0.02724 0.00038 0.36411 39 A23 -0.00433 -0.00595 -0.00234 0.44492 40 A24 0.00651 -0.00044 -0.00502 0.45449 41 A25 0.07430 -0.16691 0.00574 0.47581 42 A26 0.00954 -0.06597 -0.03721 0.51137 43 A27 -0.02045 0.00652 0.000001000.00000 44 A28 -0.01255 0.01924 0.000001000.00000 45 A29 0.00196 0.08424 0.000001000.00000 46 A30 -0.01510 0.01712 0.000001000.00000 47 D1 0.06211 0.18830 0.000001000.00000 48 D2 0.06171 0.12856 0.000001000.00000 49 D3 0.05584 0.25876 0.000001000.00000 50 D4 0.05544 0.19902 0.000001000.00000 51 D5 -0.00887 -0.01480 0.000001000.00000 52 D6 -0.00927 -0.07454 0.000001000.00000 53 D7 0.00127 0.13538 0.000001000.00000 54 D8 0.04001 0.02705 0.000001000.00000 55 D9 0.08616 0.10410 0.000001000.00000 56 D10 -0.08757 0.15458 0.000001000.00000 57 D11 -0.04884 0.04625 0.000001000.00000 58 D12 -0.00268 0.12330 0.000001000.00000 59 D13 -0.03858 0.04259 0.000001000.00000 60 D14 0.00016 -0.06573 0.000001000.00000 61 D15 0.04631 0.01131 0.000001000.00000 62 D16 0.06360 0.09298 0.000001000.00000 63 D17 0.04779 0.13497 0.000001000.00000 64 D18 -0.01370 -0.20601 0.000001000.00000 65 D19 0.06585 0.15185 0.000001000.00000 66 D20 0.05004 0.19384 0.000001000.00000 67 D21 -0.01145 -0.14714 0.000001000.00000 68 D22 0.00193 0.12708 0.000001000.00000 69 D23 0.04209 0.04744 0.000001000.00000 70 D24 0.08926 0.08029 0.000001000.00000 71 D25 -0.08429 -0.00623 0.000001000.00000 72 D26 -0.04413 -0.08588 0.000001000.00000 73 D27 0.00305 -0.05302 0.000001000.00000 74 D28 -0.03853 -0.03154 0.000001000.00000 75 D29 0.00163 -0.11119 0.000001000.00000 76 D30 0.04880 -0.07833 0.000001000.00000 77 D31 -0.05946 0.15401 0.000001000.00000 78 D32 -0.06146 0.07280 0.000001000.00000 79 D33 0.01021 -0.00091 0.000001000.00000 80 D34 0.00821 -0.08212 0.000001000.00000 81 D35 -0.05590 0.20154 0.000001000.00000 82 D36 -0.05790 0.12032 0.000001000.00000 83 D37 -0.06772 0.08974 0.000001000.00000 84 D38 0.00821 -0.13647 0.000001000.00000 85 D39 -0.05667 0.15312 0.000001000.00000 86 D40 -0.06748 0.17001 0.000001000.00000 87 D41 0.00845 -0.05620 0.000001000.00000 88 D42 -0.05643 0.23339 0.000001000.00000 RFO step: Lambda0=3.610426980D-03 Lambda=-5.88734369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04714365 RMS(Int)= 0.00147342 Iteration 2 RMS(Cart)= 0.00143387 RMS(Int)= 0.00079995 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00079995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62673 0.01233 0.00000 -0.00099 -0.00022 2.62650 R2 5.93655 0.00600 0.00000 0.01604 0.01488 5.95142 R3 2.03254 0.00030 0.00000 0.00055 0.00055 2.03309 R4 2.02710 0.00154 0.00000 0.00273 0.00273 2.02983 R5 2.62386 -0.02216 0.00000 -0.00249 -0.00185 2.62201 R6 2.03450 -0.00017 0.00000 -0.00083 -0.00083 2.03367 R7 6.04817 0.00182 0.00000 -0.07654 -0.07661 5.97156 R8 2.03248 0.00002 0.00000 0.00087 0.00087 2.03335 R9 2.02818 -0.00112 0.00000 0.00108 0.00108 2.02926 R10 2.63793 0.00885 0.00000 -0.01026 -0.00965 2.62829 R11 2.02840 0.00156 0.00000 0.00206 0.00206 2.03046 R12 2.03172 -0.00031 0.00000 0.00060 0.00060 2.03232 R13 2.62837 -0.02412 0.00000 -0.00615 -0.00537 2.62300 R14 2.03258 0.00001 0.00000 0.00034 0.00034 2.03292 R15 2.02835 -0.00008 0.00000 0.00154 0.00154 2.02989 R16 2.03213 -0.00065 0.00000 0.00063 0.00063 2.03276 A1 1.02810 0.01174 0.00000 -0.01389 -0.01301 1.01510 A2 2.07089 -0.00830 0.00000 0.00514 0.00448 2.07537 A3 2.07128 0.00249 0.00000 0.00469 0.00471 2.07599 A4 2.49526 -0.00193 0.00000 -0.02395 -0.02369 2.47157 A5 1.63800 0.00040 0.00000 0.03290 0.03240 1.67040 A6 1.99774 0.00075 0.00000 -0.00821 -0.00789 1.98985 A7 2.15011 -0.00242 0.00000 -0.03578 -0.03486 2.11524 A8 2.04855 0.00120 0.00000 0.01229 0.01154 2.06009 A9 2.04893 0.00091 0.00000 0.01086 0.00963 2.05856 A10 0.92643 0.00175 0.00000 0.06349 0.06343 0.98986 A11 2.03743 0.00149 0.00000 0.02653 0.02356 2.06099 A12 2.11691 -0.00150 0.00000 -0.03108 -0.03156 2.08536 A13 2.38504 0.00179 0.00000 0.04293 0.04030 2.42534 A14 1.75541 -0.00323 0.00000 -0.03130 -0.02969 1.72572 A15 2.01985 0.00025 0.00000 -0.02531 -0.02474 1.99511 A16 1.02458 0.01231 0.00000 -0.01021 -0.00955 1.01503 A17 1.61528 0.00083 0.00000 0.04513 0.04466 1.65994 A18 2.47458 -0.00201 0.00000 -0.00139 -0.00281 2.47177 A19 2.05130 0.00292 0.00000 0.01726 0.01698 2.06827 A20 2.13273 -0.00907 0.00000 -0.03746 -0.03789 2.09484 A21 1.98789 0.00099 0.00000 -0.00095 -0.00155 1.98633 A22 2.10995 -0.00322 0.00000 -0.01093 -0.01026 2.09969 A23 2.06902 0.00108 0.00000 -0.00003 -0.00096 2.06805 A24 2.06793 0.00189 0.00000 -0.00092 -0.00163 2.06630 A25 0.94946 0.00141 0.00000 0.04544 0.04500 0.99446 A26 1.73529 -0.00330 0.00000 -0.01936 -0.01946 1.71584 A27 2.38332 0.00182 0.00000 0.04277 0.04402 2.42734 A28 2.08559 -0.00070 0.00000 -0.00970 -0.01010 2.07550 A29 2.11188 -0.00069 0.00000 -0.02620 -0.02771 2.08417 A30 1.98991 0.00134 0.00000 -0.00070 -0.00218 1.98773 D1 0.80545 0.00129 0.00000 -0.04144 -0.04154 0.76390 D2 -2.04486 0.00231 0.00000 0.00672 0.00611 -2.03875 D3 -3.08453 0.00329 0.00000 -0.07331 -0.07298 3.12568 D4 0.34835 0.00431 0.00000 -0.02514 -0.02532 0.32303 D5 -0.52250 -0.00574 0.00000 -0.07300 -0.07315 -0.59565 D6 2.91038 -0.00472 0.00000 -0.02484 -0.02549 2.88488 D7 3.12544 0.00008 0.00000 -0.00457 -0.00435 3.12109 D8 1.03684 -0.00114 0.00000 0.00327 0.00379 1.04063 D9 -1.42087 -0.00065 0.00000 -0.02558 -0.02542 -1.44630 D10 1.42391 -0.00127 0.00000 -0.00633 -0.00659 1.41732 D11 -0.66469 -0.00250 0.00000 0.00151 0.00154 -0.66314 D12 -3.12240 -0.00200 0.00000 -0.02734 -0.02766 3.13312 D13 -1.03888 -0.00059 0.00000 -0.01681 -0.01668 -1.05556 D14 -3.12748 -0.00181 0.00000 -0.00897 -0.00854 -3.13602 D15 0.69799 -0.00132 0.00000 -0.03782 -0.03775 0.66024 D16 -0.79544 0.00225 0.00000 0.01509 0.01500 -0.78045 D17 -3.06074 0.00079 0.00000 -0.02571 -0.02794 -3.08868 D18 0.58626 0.00018 0.00000 0.04504 0.04429 0.63055 D19 2.05480 0.00128 0.00000 -0.03287 -0.03232 2.02249 D20 -0.21049 -0.00018 0.00000 -0.07366 -0.07525 -0.28574 D21 -2.84668 -0.00080 0.00000 -0.00291 -0.00303 -2.84970 D22 3.08116 -0.00071 0.00000 0.01963 0.01898 3.10014 D23 -1.09091 -0.00158 0.00000 0.01294 0.01209 -1.07882 D24 1.27224 -0.00066 0.00000 0.09273 0.09181 1.36405 D25 -1.60743 0.00224 0.00000 0.09777 0.09894 -1.50849 D26 0.50368 0.00137 0.00000 0.09109 0.09205 0.59573 D27 2.86683 0.00228 0.00000 0.17088 0.17177 3.03860 D28 0.96286 -0.00085 0.00000 0.05043 0.05056 1.01342 D29 3.07397 -0.00172 0.00000 0.04374 0.04367 3.11764 D30 -0.84606 -0.00081 0.00000 0.12353 0.12339 -0.72267 D31 0.79540 0.00212 0.00000 -0.03064 -0.03044 0.76496 D32 -2.05574 0.00276 0.00000 0.01584 0.01596 -2.03978 D33 -0.51426 -0.00540 0.00000 -0.07180 -0.07180 -0.58606 D34 2.91778 -0.00476 0.00000 -0.02531 -0.02540 2.89238 D35 -3.13630 0.00531 0.00000 -0.02653 -0.02600 3.12088 D36 0.29574 0.00595 0.00000 0.01995 0.02040 0.31614 D37 -0.80259 0.00252 0.00000 0.01756 0.01780 -0.78479 D38 0.59373 -0.00058 0.00000 0.03001 0.02945 0.62318 D39 -3.03135 -0.00034 0.00000 -0.05668 -0.05584 -3.08720 D40 2.04873 0.00176 0.00000 -0.02875 -0.02844 2.02029 D41 -2.83814 -0.00134 0.00000 -0.01630 -0.01679 -2.85493 D42 -0.18003 -0.00111 0.00000 -0.10299 -0.10209 -0.28212 Item Value Threshold Converged? Maximum Force 0.024116 0.000450 NO RMS Force 0.004950 0.000300 NO Maximum Displacement 0.167889 0.001800 NO RMS Displacement 0.046724 0.001200 NO Predicted change in Energy=-1.452769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280768 0.780270 0.462192 2 6 0 -0.635521 1.048928 -0.739167 3 6 0 -0.211044 0.023499 -1.571926 4 6 0 0.227417 0.010174 1.557494 5 6 0 0.622136 -1.056267 0.756677 6 6 0 1.271503 -0.824680 -0.448030 7 1 0 -1.581077 1.603267 1.086673 8 1 0 -0.190585 2.020289 -0.868147 9 1 0 0.156587 -2.013731 0.911014 10 1 0 1.956315 -0.000144 -0.518843 11 1 0 1.525458 -1.657363 -1.079898 12 1 0 -1.927894 -0.074759 0.524847 13 1 0 0.327112 0.286692 -2.465737 14 1 0 -0.805590 -0.866406 -1.659733 15 1 0 0.838352 0.893933 1.572252 16 1 0 -0.292355 -0.173759 2.480864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389887 0.000000 3 C 2.419638 1.387506 0.000000 4 C 2.016769 2.664268 3.160015 0.000000 5 C 2.660946 2.872472 2.698606 1.390830 0.000000 6 C 3.149357 2.689220 2.044625 2.410233 1.388031 7 H 1.075865 2.129568 3.382426 2.455660 3.469317 8 H 2.120365 1.076172 2.117284 3.177896 3.572921 9 H 3.173936 3.567970 3.232715 2.125828 1.075776 10 H 3.471337 2.804765 2.409769 2.701920 2.126589 11 H 4.024301 3.479933 2.466338 3.379561 2.133147 12 H 1.074138 2.128528 2.711768 2.391431 2.742217 13 H 3.376636 2.118658 1.076003 4.033955 3.503503 14 H 2.727618 2.131869 1.073836 3.490852 2.813092 15 H 2.394958 2.745721 3.427060 1.074472 2.124898 16 H 2.441755 3.461405 4.058402 1.075456 2.141946 6 7 8 9 10 6 C 0.000000 7 H 4.048141 0.000000 8 H 3.226150 2.434892 0.000000 9 H 2.122235 4.016590 4.422585 0.000000 10 H 1.074171 4.202588 2.968727 3.055822 0.000000 11 H 1.075691 4.997629 4.063836 2.442241 1.801886 12 H 3.427099 1.803248 3.057434 2.872942 4.022678 13 H 2.489611 4.241954 2.413641 4.089435 2.554794 14 H 2.405053 3.774044 3.055788 2.975043 3.111295 15 H 2.687525 2.567601 2.878009 3.058848 2.534145 16 H 3.383455 2.600460 4.005007 2.459974 3.752986 11 12 13 14 15 11 H 0.000000 12 H 4.123770 0.000000 13 H 2.671316 3.762884 0.000000 14 H 2.528953 2.580437 1.806181 0.000000 15 H 3.743678 3.112482 4.115272 4.030764 0.000000 16 H 4.264335 2.551626 5.006458 4.229387 1.801122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905459 -1.251897 -0.274400 2 6 0 -1.405131 -0.077501 0.275970 3 6 0 -1.054971 1.162842 -0.237946 4 6 0 1.032229 -1.153421 0.276078 5 6 0 1.408439 0.062021 -0.285682 6 6 0 0.930815 1.254413 0.240347 7 1 0 -1.189584 -2.193094 0.162529 8 1 0 -1.800027 -0.115720 1.276341 9 1 0 1.798508 0.065127 -1.288243 10 1 0 0.790361 1.334299 1.302295 11 1 0 1.190309 2.183401 -0.235842 12 1 0 -0.730819 -1.296589 -1.333303 13 1 0 -1.431239 2.040913 0.257227 14 1 0 -0.918618 1.276749 -1.296982 15 1 0 0.865852 -1.198489 1.336633 16 1 0 1.389719 -2.075340 -0.146855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5810451 4.0231005 2.4671636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5751269949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984888 0.001188 0.000985 0.173184 Ang= 19.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619107642 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002444907 -0.001040065 0.001962643 2 6 -0.000636237 0.000140676 -0.003201990 3 6 -0.001644107 0.003774853 0.001460120 4 6 -0.003298237 0.002437679 -0.002652840 5 6 0.003017063 -0.001316712 -0.001063560 6 6 -0.000048751 -0.000875458 0.001822255 7 1 -0.000159487 -0.000042243 0.000093692 8 1 0.000041663 -0.000143973 0.000344888 9 1 -0.000517045 0.000355012 -0.000060153 10 1 -0.000746411 0.000463631 -0.000496632 11 1 0.000276696 -0.000382731 0.000653299 12 1 -0.000682550 0.000491035 -0.000273729 13 1 0.000593064 -0.001808151 -0.000174612 14 1 0.000353564 -0.000170201 0.000579952 15 1 0.000210832 -0.000259041 0.000779150 16 1 0.000795036 -0.001624310 0.000227517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774853 RMS 0.001382902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081499 RMS 0.000646448 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11060 0.00742 0.01220 0.01754 0.02084 Eigenvalues --- 0.02248 0.02340 0.02639 0.03192 0.03212 Eigenvalues --- 0.03681 0.04544 0.05392 0.05888 0.07248 Eigenvalues --- 0.08814 0.09331 0.09828 0.11166 0.11932 Eigenvalues --- 0.12040 0.12604 0.14609 0.15153 0.15338 Eigenvalues --- 0.16288 0.19482 0.30218 0.36031 0.36035 Eigenvalues --- 0.36047 0.36056 0.36062 0.36064 0.36075 Eigenvalues --- 0.36096 0.36369 0.36413 0.44528 0.45450 Eigenvalues --- 0.47533 0.510471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D20 D42 D18 1 0.24034 -0.23684 0.20596 0.20488 -0.19990 R7 A25 D1 D4 A1 1 0.19934 -0.19466 0.19413 0.19407 0.18818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03278 0.11075 0.00355 -0.11060 2 R2 -0.65809 -0.04898 0.00202 0.00742 3 R3 0.00172 0.00344 -0.00023 0.01220 4 R4 0.00143 0.00266 0.00004 0.01754 5 R5 -0.03229 -0.13585 -0.00057 0.02084 6 R6 0.00000 -0.00031 0.00019 0.02248 7 R7 0.65933 0.19934 0.00018 0.02340 8 R8 -0.00172 -0.00339 -0.00033 0.02639 9 R9 -0.00142 -0.01033 -0.00001 0.03192 10 R10 -0.03323 0.12147 -0.00032 0.03212 11 R11 -0.00142 0.00216 -0.00045 0.03681 12 R12 -0.00171 0.00139 -0.00035 0.04544 13 R13 0.03267 -0.14089 0.00108 0.05392 14 R14 0.00000 0.00087 -0.00044 0.05888 15 R15 0.00143 -0.00653 -0.00023 0.07248 16 R16 0.00173 -0.00569 -0.00014 0.08814 17 A1 0.07318 0.18818 -0.00011 0.09331 18 A2 -0.00352 -0.12791 -0.00030 0.09828 19 A3 -0.01343 -0.01374 0.00021 0.11166 20 A4 -0.01685 -0.02101 -0.00062 0.11932 21 A5 0.00822 0.05170 -0.00057 0.12040 22 A6 -0.01551 0.00167 -0.00003 0.12604 23 A7 -0.00023 0.04614 -0.00089 0.14609 24 A8 0.00806 -0.02294 -0.00015 0.15153 25 A9 -0.00768 -0.00865 0.00003 0.15338 26 A10 -0.07313 -0.23684 -0.00036 0.16288 27 A11 0.00089 0.07180 -0.00263 0.19482 28 A12 0.01544 0.05195 -0.00020 0.30218 29 A13 0.01601 0.00277 0.00006 0.36031 30 A14 -0.00891 -0.07803 0.00001 0.36035 31 A15 0.01547 0.06137 -0.00005 0.36047 32 A16 -0.07318 0.16755 0.00001 0.36056 33 A17 -0.00875 0.04992 0.00005 0.36062 34 A18 0.01842 -0.05482 -0.00003 0.36064 35 A19 0.01256 -0.00123 -0.00001 0.36075 36 A20 0.00313 -0.09936 -0.00012 0.36096 37 A21 0.01575 0.00473 0.00002 0.36369 38 A22 0.00012 0.03463 -0.00020 0.36413 39 A23 -0.00762 -0.01916 -0.00016 0.44528 40 A24 0.00750 -0.00055 0.00000 0.45450 41 A25 0.07379 -0.19466 -0.00073 0.47533 42 A26 0.00966 -0.07905 -0.00289 0.51047 43 A27 -0.01819 0.01542 0.000001000.00000 44 A28 -0.01454 0.02558 0.000001000.00000 45 A29 -0.00099 0.10840 0.000001000.00000 46 A30 -0.01567 0.02533 0.000001000.00000 47 D1 0.06202 0.19413 0.000001000.00000 48 D2 0.06298 0.14786 0.000001000.00000 49 D3 0.05467 0.24034 0.000001000.00000 50 D4 0.05564 0.19407 0.000001000.00000 51 D5 -0.01049 -0.01851 0.000001000.00000 52 D6 -0.00952 -0.06477 0.000001000.00000 53 D7 0.00151 0.13999 0.000001000.00000 54 D8 0.03994 0.01853 0.000001000.00000 55 D9 0.08782 0.09776 0.000001000.00000 56 D10 -0.08742 0.12050 0.000001000.00000 57 D11 -0.04899 -0.00096 0.000001000.00000 58 D12 -0.00111 0.07827 0.000001000.00000 59 D13 -0.03858 0.04167 0.000001000.00000 60 D14 -0.00015 -0.07979 0.000001000.00000 61 D15 0.04773 -0.00056 0.000001000.00000 62 D16 0.06195 0.10738 0.000001000.00000 63 D17 0.05216 0.16243 0.000001000.00000 64 D18 -0.01159 -0.19990 0.000001000.00000 65 D19 0.06393 0.15091 0.000001000.00000 66 D20 0.05414 0.20596 0.000001000.00000 67 D21 -0.00961 -0.15637 0.000001000.00000 68 D22 -0.00068 0.14745 0.000001000.00000 69 D23 0.03956 0.06853 0.000001000.00000 70 D24 0.08793 0.09271 0.000001000.00000 71 D25 -0.08736 0.00462 0.000001000.00000 72 D26 -0.04712 -0.07429 0.000001000.00000 73 D27 0.00125 -0.05011 0.000001000.00000 74 D28 -0.03942 -0.01315 0.000001000.00000 75 D29 0.00082 -0.09206 0.000001000.00000 76 D30 0.04919 -0.06788 0.000001000.00000 77 D31 -0.06190 0.16063 0.000001000.00000 78 D32 -0.06332 0.11150 0.000001000.00000 79 D33 0.01045 -0.02503 0.000001000.00000 80 D34 0.00902 -0.07416 0.000001000.00000 81 D35 -0.05523 0.15796 0.000001000.00000 82 D36 -0.05665 0.10883 0.000001000.00000 83 D37 -0.06310 0.10421 0.000001000.00000 84 D38 0.01019 -0.15272 0.000001000.00000 85 D39 -0.05438 0.15934 0.000001000.00000 86 D40 -0.06454 0.14975 0.000001000.00000 87 D41 0.00874 -0.10718 0.000001000.00000 88 D42 -0.05583 0.20488 0.000001000.00000 RFO step: Lambda0=1.138053781D-04 Lambda=-6.34162811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03206751 RMS(Int)= 0.00062191 Iteration 2 RMS(Cart)= 0.00060523 RMS(Int)= 0.00024893 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00024893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62650 0.00094 0.00000 -0.00238 -0.00217 2.62434 R2 5.95142 0.00032 0.00000 -0.00607 -0.00649 5.94493 R3 2.03309 0.00007 0.00000 0.00050 0.00050 2.03359 R4 2.02983 0.00000 0.00000 -0.00029 -0.00029 2.02954 R5 2.62201 -0.00196 0.00000 0.00745 0.00773 2.62974 R6 2.03367 -0.00015 0.00000 -0.00100 -0.00100 2.03267 R7 5.97156 -0.00065 0.00000 -0.04679 -0.04681 5.92475 R8 2.03335 0.00000 0.00000 0.00025 0.00025 2.03360 R9 2.02926 -0.00010 0.00000 0.00114 0.00114 2.03040 R10 2.62829 0.00083 0.00000 -0.00466 -0.00438 2.62391 R11 2.03046 -0.00008 0.00000 -0.00139 -0.00139 2.02907 R12 2.03232 0.00009 0.00000 0.00153 0.00153 2.03385 R13 2.62300 -0.00208 0.00000 0.00696 0.00717 2.63017 R14 2.03292 -0.00010 0.00000 -0.00007 -0.00007 2.03285 R15 2.02989 -0.00009 0.00000 0.00032 0.00032 2.03020 R16 2.03276 -0.00002 0.00000 0.00086 0.00086 2.03363 A1 1.01510 0.00174 0.00000 -0.00552 -0.00539 1.00971 A2 2.07537 -0.00111 0.00000 0.00468 0.00458 2.07995 A3 2.07599 0.00029 0.00000 -0.00211 -0.00211 2.07388 A4 2.47157 -0.00031 0.00000 -0.01984 -0.01982 2.45175 A5 1.67040 -0.00003 0.00000 0.02456 0.02459 1.69499 A6 1.98985 0.00014 0.00000 -0.00467 -0.00461 1.98524 A7 2.11524 -0.00009 0.00000 -0.01550 -0.01519 2.10005 A8 2.06009 -0.00034 0.00000 0.00026 -0.00001 2.06008 A9 2.05856 0.00026 0.00000 0.00674 0.00637 2.06493 A10 0.98986 -0.00045 0.00000 0.02252 0.02250 1.01236 A11 2.06099 0.00071 0.00000 0.01852 0.01745 2.07844 A12 2.08536 -0.00012 0.00000 -0.01398 -0.01386 2.07149 A13 2.42534 0.00073 0.00000 0.03128 0.03067 2.45600 A14 1.72572 -0.00075 0.00000 -0.02867 -0.02853 1.69720 A15 1.99511 -0.00018 0.00000 -0.01286 -0.01241 1.98270 A16 1.01503 0.00172 0.00000 -0.00548 -0.00540 1.00963 A17 1.65994 0.00016 0.00000 0.03933 0.03933 1.69927 A18 2.47177 -0.00032 0.00000 -0.01696 -0.01739 2.45438 A19 2.06827 0.00027 0.00000 0.00188 0.00171 2.06999 A20 2.09484 -0.00129 0.00000 -0.01933 -0.01986 2.07498 A21 1.98633 0.00019 0.00000 0.00024 0.00013 1.98647 A22 2.09969 0.00011 0.00000 0.00340 0.00370 2.10339 A23 2.06805 -0.00049 0.00000 -0.00969 -0.01003 2.05802 A24 2.06630 0.00026 0.00000 -0.00181 -0.00207 2.06422 A25 0.99446 -0.00070 0.00000 0.01310 0.01289 1.00735 A26 1.71584 -0.00064 0.00000 -0.02085 -0.02094 1.69490 A27 2.42734 0.00087 0.00000 0.03498 0.03531 2.46265 A28 2.07550 0.00002 0.00000 -0.00196 -0.00194 2.07356 A29 2.08417 0.00031 0.00000 -0.00831 -0.00844 2.07573 A30 1.98773 -0.00004 0.00000 -0.00432 -0.00451 1.98322 D1 0.76390 -0.00006 0.00000 -0.01145 -0.01126 0.75264 D2 -2.03875 0.00043 0.00000 0.01539 0.01533 -2.02342 D3 3.12568 0.00021 0.00000 -0.03740 -0.03725 3.08842 D4 0.32303 0.00069 0.00000 -0.01057 -0.01066 0.31236 D5 -0.59565 -0.00102 0.00000 -0.04280 -0.04269 -0.63834 D6 2.88488 -0.00053 0.00000 -0.01596 -0.01610 2.86878 D7 3.12109 0.00042 0.00000 0.02267 0.02268 -3.13941 D8 1.04063 -0.00016 0.00000 0.01379 0.01387 1.05450 D9 -1.44630 -0.00026 0.00000 0.00629 0.00629 -1.44000 D10 1.41732 0.00007 0.00000 0.01231 0.01226 1.42958 D11 -0.66314 -0.00051 0.00000 0.00343 0.00345 -0.65970 D12 3.13312 -0.00061 0.00000 -0.00406 -0.00413 3.12899 D13 -1.05556 0.00035 0.00000 0.00524 0.00524 -1.05032 D14 -3.13602 -0.00024 0.00000 -0.00364 -0.00358 -3.13960 D15 0.66024 -0.00034 0.00000 -0.01113 -0.01115 0.64909 D16 -0.78045 0.00124 0.00000 0.02768 0.02764 -0.75281 D17 -3.08868 0.00070 0.00000 -0.00530 -0.00595 -3.09462 D18 0.63055 -0.00001 0.00000 0.01411 0.01413 0.64469 D19 2.02249 0.00064 0.00000 -0.00035 -0.00023 2.02225 D20 -0.28574 0.00010 0.00000 -0.03333 -0.03382 -0.31956 D21 -2.84970 -0.00061 0.00000 -0.01392 -0.01374 -2.86344 D22 3.10014 0.00043 0.00000 0.04330 0.04298 -3.14007 D23 -1.07882 0.00020 0.00000 0.02072 0.02041 -1.05841 D24 1.36405 0.00043 0.00000 0.07482 0.07436 1.43841 D25 -1.50849 0.00069 0.00000 0.08080 0.08120 -1.42729 D26 0.59573 0.00046 0.00000 0.05822 0.05864 0.65437 D27 3.03860 0.00069 0.00000 0.11232 0.11258 -3.13200 D28 1.01342 -0.00001 0.00000 0.04549 0.04546 1.05887 D29 3.11764 -0.00025 0.00000 0.02291 0.02289 3.14053 D30 -0.72267 -0.00002 0.00000 0.07700 0.07684 -0.64584 D31 0.76496 0.00024 0.00000 -0.00745 -0.00736 0.75760 D32 -2.03978 0.00057 0.00000 0.01978 0.01978 -2.02000 D33 -0.58606 -0.00097 0.00000 -0.05598 -0.05592 -0.64199 D34 2.89238 -0.00063 0.00000 -0.02875 -0.02879 2.86359 D35 3.12088 0.00058 0.00000 -0.02296 -0.02269 3.09820 D36 0.31614 0.00091 0.00000 0.00427 0.00445 0.32059 D37 -0.78479 0.00116 0.00000 0.03033 0.03049 -0.75430 D38 0.62318 -0.00019 0.00000 0.01205 0.01202 0.63519 D39 -3.08720 0.00034 0.00000 -0.01716 -0.01694 -3.10414 D40 2.02029 0.00069 0.00000 0.00163 0.00176 2.02205 D41 -2.85493 -0.00066 0.00000 -0.01665 -0.01671 -2.87165 D42 -0.28212 -0.00013 0.00000 -0.04586 -0.04568 -0.32780 Item Value Threshold Converged? Maximum Force 0.002081 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.122784 0.001800 NO RMS Displacement 0.032043 0.001200 NO Predicted change in Energy=-2.784487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270984 0.803794 0.459674 2 6 0 -0.635849 1.056699 -0.749142 3 6 0 -0.211485 0.003539 -1.553698 4 6 0 0.209025 -0.005431 1.553205 5 6 0 0.632710 -1.053641 0.747159 6 6 0 1.272959 -0.800803 -0.462522 7 1 0 -1.547164 1.630935 1.090241 8 1 0 -0.180299 2.021051 -0.888819 9 1 0 0.172678 -2.015677 0.888840 10 1 0 1.941924 0.037218 -0.528915 11 1 0 1.559436 -1.631685 -1.083538 12 1 0 -1.939250 -0.034168 0.528105 13 1 0 0.317292 0.221717 -2.465214 14 1 0 -0.820352 -0.879905 -1.610523 15 1 0 0.818560 0.876561 1.612075 16 1 0 -0.319153 -0.230261 2.463607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388739 0.000000 3 C 2.411766 1.391597 0.000000 4 C 2.010244 2.672590 3.135244 0.000000 5 C 2.675213 2.881266 2.669126 1.388511 0.000000 6 C 3.145922 2.678808 2.010274 2.414069 1.391824 7 H 1.076129 2.131566 3.379774 2.444633 3.475127 8 H 2.118902 1.075644 2.124474 3.197137 3.576470 9 H 3.196523 3.574381 3.192304 2.117496 1.075740 10 H 3.447858 2.780783 2.385054 2.709240 2.128938 11 H 4.040339 3.486905 2.455843 3.379456 2.131761 12 H 1.073984 2.126078 2.705642 2.380492 2.775300 13 H 3.378817 2.133208 1.076136 4.026290 3.470644 14 H 2.706220 2.127547 1.074440 3.439985 2.774930 15 H 2.387366 2.779046 3.441696 1.073736 2.123276 16 H 2.447651 3.475387 4.025542 1.076267 2.128425 6 7 8 9 10 6 C 0.000000 7 H 4.034540 0.000000 8 H 3.202584 2.436635 0.000000 9 H 2.124316 4.036855 4.424911 0.000000 10 H 1.074338 4.163572 2.927277 3.058536 0.000000 11 H 1.076148 5.002096 4.050564 2.441480 1.799762 12 H 3.447805 1.800638 3.053770 2.918347 4.023170 13 H 2.443281 4.254804 2.443403 4.034418 2.534310 14 H 2.388747 3.758551 3.057135 2.919401 3.105022 15 H 2.706285 2.537329 2.926097 3.050454 2.559351 16 H 3.379729 2.618815 4.040599 2.430946 3.760212 11 12 13 14 15 11 H 0.000000 12 H 4.170163 0.000000 13 H 2.624319 3.757315 0.000000 14 H 2.550740 2.557525 1.799528 0.000000 15 H 3.755865 3.099989 4.159853 4.019495 0.000000 16 H 4.251508 2.531666 4.990253 4.155932 1.801264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034481 -1.156259 -0.253968 2 6 0 -1.414090 0.070751 0.274178 3 6 0 -0.906782 1.252120 -0.258315 4 6 0 0.907830 -1.252526 0.255191 5 6 0 1.410907 -0.071625 -0.274290 6 6 0 1.033988 1.158244 0.257245 7 1 0 -1.399158 -2.059583 0.203273 8 1 0 -1.808683 0.090220 1.274641 9 1 0 1.802363 -0.095346 -1.275997 10 1 0 0.883205 1.239491 1.317842 11 1 0 1.411977 2.058659 -0.194939 12 1 0 -0.882293 -1.238996 -1.313890 13 1 0 -1.180057 2.189566 0.193995 14 1 0 -0.753250 1.315265 -1.319852 15 1 0 0.756626 -1.316727 1.316287 16 1 0 1.185041 -2.186783 -0.201611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920812 4.0494164 2.4758265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9127737875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998712 0.000669 0.001695 0.050708 Ang= 5.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619263557 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205621 -0.000308915 0.000005285 2 6 0.001650824 -0.000525810 0.000043951 3 6 -0.000373403 0.000119153 -0.000543490 4 6 0.001802964 -0.000196603 0.001392911 5 6 -0.000479769 -0.000338193 -0.001262169 6 6 -0.000694691 0.000252153 0.001502881 7 1 -0.000221189 0.000189997 -0.000510329 8 1 0.000313048 0.000002238 -0.000353970 9 1 0.000332677 -0.000426023 -0.000447155 10 1 0.000035889 0.000078183 0.000242637 11 1 -0.000448057 0.000001353 -0.000153509 12 1 -0.000311234 -0.000131192 -0.000005317 13 1 -0.000448220 0.000510597 -0.000133989 14 1 0.000160823 -0.000145734 0.000198565 15 1 -0.000225797 0.000799420 0.000085209 16 1 0.000111758 0.000119377 -0.000061509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802964 RMS 0.000607816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001695891 RMS 0.000446218 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08913 0.00788 0.01101 0.01568 0.02030 Eigenvalues --- 0.02246 0.02264 0.02542 0.02893 0.03260 Eigenvalues --- 0.03677 0.04680 0.05279 0.05672 0.07215 Eigenvalues --- 0.08809 0.09058 0.09641 0.11069 0.11862 Eigenvalues --- 0.12085 0.12551 0.14843 0.15034 0.15234 Eigenvalues --- 0.16759 0.17810 0.30479 0.36031 0.36034 Eigenvalues --- 0.36047 0.36056 0.36061 0.36065 0.36075 Eigenvalues --- 0.36101 0.36369 0.36414 0.44555 0.45361 Eigenvalues --- 0.47558 0.509891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D20 D4 D17 1 0.24652 -0.23700 0.23421 0.22285 0.21278 D42 A1 A25 D39 R7 1 0.20295 0.19780 -0.19121 0.18759 0.18331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03231 0.10013 -0.00096 -0.08913 2 R2 -0.65965 -0.07623 -0.00008 0.00788 3 R3 0.00171 0.00374 -0.00013 0.01101 4 R4 0.00142 0.00219 0.00030 0.01568 5 R5 -0.03233 -0.11897 0.00016 0.02030 6 R6 0.00000 0.00024 0.00033 0.02246 7 R7 0.65843 0.18331 0.00001 0.02264 8 R8 -0.00173 -0.00233 0.00038 0.02542 9 R9 -0.00143 -0.00881 0.00084 0.02893 10 R10 -0.03238 0.11148 0.00013 0.03260 11 R11 -0.00143 0.00150 0.00006 0.03677 12 R12 -0.00172 0.00077 0.00040 0.04680 13 R13 0.03252 -0.12516 0.00121 0.05279 14 R14 0.00000 0.00033 0.00001 0.05672 15 R15 0.00142 -0.00613 -0.00032 0.07215 16 R16 0.00172 -0.00405 0.00004 0.08809 17 A1 0.07312 0.19780 0.00034 0.09058 18 A2 -0.00190 -0.11387 -0.00011 0.09641 19 A3 -0.01476 -0.03012 0.00012 0.11069 20 A4 -0.01696 0.00345 -0.00018 0.11862 21 A5 0.00876 0.03916 0.00022 0.12085 22 A6 -0.01582 -0.00918 0.00026 0.12551 23 A7 0.00006 0.04583 0.00083 0.14843 24 A8 0.00894 -0.02421 0.00045 0.15034 25 A9 -0.00907 -0.01280 -0.00043 0.15234 26 A10 -0.07343 -0.23700 -0.00028 0.16759 27 A11 0.00258 0.04489 -0.00243 0.17810 28 A12 0.01489 0.06461 -0.00029 0.30479 29 A13 0.01716 -0.01961 -0.00014 0.36031 30 A14 -0.00914 -0.04878 0.00002 0.36034 31 A15 0.01579 0.07194 -0.00008 0.36047 32 A16 -0.07339 0.17889 0.00017 0.36056 33 A17 -0.00918 0.04504 -0.00006 0.36061 34 A18 0.01677 -0.04199 0.00002 0.36065 35 A19 0.01501 -0.02485 0.00011 0.36075 36 A20 0.00259 -0.09155 0.00052 0.36101 37 A21 0.01576 -0.00017 0.00001 0.36369 38 A22 0.00007 0.03171 0.00028 0.36414 39 A23 -0.00903 -0.02048 -0.00040 0.44555 40 A24 0.00887 -0.00474 0.00039 0.45361 41 A25 0.07294 -0.19121 -0.00022 0.47558 42 A26 0.00887 -0.06570 -0.00235 0.50989 43 A27 -0.01645 0.00664 0.000001000.00000 44 A28 -0.01472 0.02784 0.000001000.00000 45 A29 -0.00291 0.10162 0.000001000.00000 46 A30 -0.01564 0.02999 0.000001000.00000 47 D1 0.06071 0.17049 0.000001000.00000 48 D2 0.06278 0.14683 0.000001000.00000 49 D3 0.05357 0.24652 0.000001000.00000 50 D4 0.05564 0.22285 0.000001000.00000 51 D5 -0.01137 -0.03823 0.000001000.00000 52 D6 -0.00930 -0.06189 0.000001000.00000 53 D7 -0.00026 0.13764 0.000001000.00000 54 D8 0.03908 0.01958 0.000001000.00000 55 D9 0.08792 0.08008 0.000001000.00000 56 D10 -0.08787 0.10140 0.000001000.00000 57 D11 -0.04853 -0.01666 0.000001000.00000 58 D12 0.00032 0.04384 0.000001000.00000 59 D13 -0.03940 0.03348 0.000001000.00000 60 D14 -0.00006 -0.08458 0.000001000.00000 61 D15 0.04879 -0.02408 0.000001000.00000 62 D16 0.06147 0.13464 0.000001000.00000 63 D17 0.05426 0.21278 0.000001000.00000 64 D18 -0.01059 -0.13616 0.000001000.00000 65 D19 0.06310 0.15607 0.000001000.00000 66 D20 0.05589 0.23421 0.000001000.00000 67 D21 -0.00896 -0.11472 0.000001000.00000 68 D22 -0.00005 0.14589 0.000001000.00000 69 D23 0.03889 0.05037 0.000001000.00000 70 D24 0.08761 0.07193 0.000001000.00000 71 D25 -0.08776 -0.04290 0.000001000.00000 72 D26 -0.04883 -0.13841 0.000001000.00000 73 D27 -0.00011 -0.11685 0.000001000.00000 74 D28 -0.03892 -0.01187 0.000001000.00000 75 D29 0.00001 -0.10739 0.000001000.00000 76 D30 0.04873 -0.08582 0.000001000.00000 77 D31 -0.06142 0.12991 0.000001000.00000 78 D32 -0.06296 0.11145 0.000001000.00000 79 D33 0.01059 -0.06769 0.000001000.00000 80 D34 0.00905 -0.08615 0.000001000.00000 81 D35 -0.05399 0.13951 0.000001000.00000 82 D36 -0.05553 0.12106 0.000001000.00000 83 D37 -0.06086 0.13150 0.000001000.00000 84 D38 0.01138 -0.10771 0.000001000.00000 85 D39 -0.05339 0.18759 0.000001000.00000 86 D40 -0.06297 0.14685 0.000001000.00000 87 D41 0.00927 -0.09235 0.000001000.00000 88 D42 -0.05550 0.20295 0.000001000.00000 RFO step: Lambda0=1.034082502D-05 Lambda=-1.34023601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518183 RMS(Int)= 0.00002591 Iteration 2 RMS(Cart)= 0.00002751 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62434 0.00053 0.00000 0.00162 0.00162 2.62595 R2 5.94493 -0.00008 0.00000 0.00039 0.00040 5.94533 R3 2.03359 -0.00010 0.00000 -0.00034 -0.00034 2.03325 R4 2.02954 0.00030 0.00000 0.00061 0.00061 2.03014 R5 2.62974 -0.00083 0.00000 -0.00472 -0.00472 2.62502 R6 2.03267 0.00018 0.00000 0.00048 0.00048 2.03315 R7 5.92475 0.00104 0.00000 0.02026 0.02026 5.94501 R8 2.03360 0.00000 0.00000 -0.00032 -0.00032 2.03329 R9 2.03040 0.00002 0.00000 -0.00029 -0.00029 2.03011 R10 2.62391 0.00031 0.00000 0.00199 0.00199 2.62589 R11 2.02907 0.00053 0.00000 0.00128 0.00128 2.03034 R12 2.03385 -0.00013 0.00000 -0.00058 -0.00058 2.03327 R13 2.63017 -0.00170 0.00000 -0.00573 -0.00573 2.62443 R14 2.03285 0.00018 0.00000 0.00034 0.00034 2.03320 R15 2.03020 0.00007 0.00000 -0.00012 -0.00012 2.03009 R16 2.03363 -0.00003 0.00000 -0.00036 -0.00036 2.03327 A1 1.00971 -0.00057 0.00000 -0.00240 -0.00239 1.00732 A2 2.07995 0.00028 0.00000 -0.00241 -0.00241 2.07755 A3 2.07388 -0.00004 0.00000 0.00111 0.00110 2.07498 A4 2.45175 0.00022 0.00000 0.00077 0.00075 2.45250 A5 1.69499 0.00023 0.00000 0.00048 0.00048 1.69548 A6 1.98524 -0.00021 0.00000 0.00132 0.00132 1.98656 A7 2.10005 -0.00001 0.00000 0.00245 0.00241 2.10247 A8 2.06008 0.00063 0.00000 0.00299 0.00298 2.06306 A9 2.06493 -0.00046 0.00000 -0.00189 -0.00190 2.06303 A10 1.01236 0.00081 0.00000 -0.00409 -0.00409 1.00827 A11 2.07844 -0.00066 0.00000 -0.00054 -0.00055 2.07789 A12 2.07149 0.00017 0.00000 0.00253 0.00250 2.07400 A13 2.45600 -0.00035 0.00000 -0.00123 -0.00124 2.45476 A14 1.69720 0.00004 0.00000 -0.00239 -0.00238 1.69482 A15 1.98270 0.00022 0.00000 0.00293 0.00292 1.98562 A16 1.00963 -0.00050 0.00000 -0.00214 -0.00214 1.00749 A17 1.69927 0.00008 0.00000 -0.00566 -0.00565 1.69362 A18 2.45438 0.00018 0.00000 0.00038 0.00039 2.45477 A19 2.06999 0.00036 0.00000 0.00574 0.00570 2.07569 A20 2.07498 0.00018 0.00000 0.00191 0.00189 2.07687 A21 1.98647 -0.00026 0.00000 0.00011 0.00006 1.98652 A22 2.10339 -0.00044 0.00000 -0.00067 -0.00068 2.10271 A23 2.05802 0.00095 0.00000 0.00514 0.00513 2.06316 A24 2.06422 -0.00045 0.00000 -0.00180 -0.00182 2.06240 A25 1.00735 0.00125 0.00000 0.00109 0.00109 1.00844 A26 1.69490 -0.00006 0.00000 -0.00041 -0.00042 1.69447 A27 2.46265 -0.00072 0.00000 -0.00707 -0.00707 2.45558 A28 2.07356 0.00005 0.00000 0.00058 0.00058 2.07414 A29 2.07573 -0.00083 0.00000 0.00034 0.00034 2.07608 A30 1.98322 0.00050 0.00000 0.00329 0.00327 1.98649 D1 0.75264 0.00021 0.00000 0.00985 0.00987 0.76251 D2 -2.02342 -0.00018 0.00000 -0.00047 -0.00047 -2.02389 D3 3.08842 0.00028 0.00000 0.01117 0.01119 3.09961 D4 0.31236 -0.00011 0.00000 0.00085 0.00085 0.31321 D5 -0.63834 0.00025 0.00000 0.01163 0.01164 -0.62670 D6 2.86878 -0.00014 0.00000 0.00131 0.00130 2.87009 D7 -3.13941 -0.00021 0.00000 -0.00406 -0.00404 3.13973 D8 1.05450 -0.00004 0.00000 -0.00480 -0.00479 1.04971 D9 -1.44000 0.00022 0.00000 0.00114 0.00114 -1.43886 D10 1.42958 0.00009 0.00000 0.00296 0.00296 1.43255 D11 -0.65970 0.00026 0.00000 0.00222 0.00222 -0.65748 D12 3.12899 0.00051 0.00000 0.00816 0.00815 3.13714 D13 -1.05032 -0.00029 0.00000 -0.00253 -0.00252 -1.05284 D14 -3.13960 -0.00011 0.00000 -0.00327 -0.00326 3.14032 D15 0.64909 0.00014 0.00000 0.00267 0.00266 0.65175 D16 -0.75281 -0.00097 0.00000 -0.01141 -0.01140 -0.76421 D17 -3.09462 -0.00091 0.00000 -0.00943 -0.00943 -3.10405 D18 0.64469 -0.00051 0.00000 -0.01921 -0.01921 0.62547 D19 2.02225 -0.00036 0.00000 -0.00006 -0.00006 2.02219 D20 -0.31956 -0.00030 0.00000 0.00192 0.00191 -0.31765 D21 -2.86344 0.00011 0.00000 -0.00786 -0.00787 -2.87131 D22 -3.14007 -0.00030 0.00000 -0.00254 -0.00255 3.14057 D23 -1.05841 0.00018 0.00000 0.00845 0.00844 -1.04997 D24 1.43841 0.00006 0.00000 -0.00304 -0.00303 1.43537 D25 -1.42729 -0.00030 0.00000 -0.00756 -0.00756 -1.43485 D26 0.65437 0.00018 0.00000 0.00343 0.00343 0.65779 D27 -3.13200 0.00006 0.00000 -0.00806 -0.00805 -3.14005 D28 1.05887 -0.00031 0.00000 -0.00795 -0.00796 1.05092 D29 3.14053 0.00017 0.00000 0.00304 0.00303 -3.13962 D30 -0.64584 0.00005 0.00000 -0.00845 -0.00845 -0.65428 D31 0.75760 -0.00014 0.00000 0.00455 0.00453 0.76213 D32 -2.02000 -0.00025 0.00000 -0.00321 -0.00324 -2.02324 D33 -0.64199 0.00034 0.00000 0.01783 0.01786 -0.62413 D34 2.86359 0.00023 0.00000 0.01007 0.01009 2.87368 D35 3.09820 -0.00006 0.00000 0.00402 0.00400 3.10220 D36 0.32059 -0.00017 0.00000 -0.00374 -0.00376 0.31683 D37 -0.75430 -0.00076 0.00000 -0.00944 -0.00943 -0.76372 D38 0.63519 -0.00004 0.00000 -0.00970 -0.00970 0.62549 D39 -3.10414 -0.00037 0.00000 -0.00106 -0.00105 -3.10519 D40 2.02205 -0.00037 0.00000 -0.00024 -0.00025 2.02180 D41 -2.87165 0.00036 0.00000 -0.00050 -0.00052 -2.87217 D42 -0.32780 0.00002 0.00000 0.00814 0.00813 -0.31966 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.016766 0.001800 NO RMS Displacement 0.005184 0.001200 NO Predicted change in Energy=-6.205632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274761 0.801501 0.457303 2 6 0 -0.631727 1.055014 -0.748190 3 6 0 -0.214222 0.006302 -1.557814 4 6 0 0.216048 -0.005880 1.558564 5 6 0 0.632250 -1.054958 0.747949 6 6 0 1.272598 -0.801948 -0.458152 7 1 0 -1.553458 1.629900 1.084801 8 1 0 -0.173224 2.018348 -0.887176 9 1 0 0.173497 -2.018171 0.887135 10 1 0 1.940506 0.036858 -0.524260 11 1 0 1.554132 -1.631798 -1.082470 12 1 0 -1.943838 -0.036489 0.522428 13 1 0 0.312449 0.227735 -2.469567 14 1 0 -0.819881 -0.879333 -1.611811 15 1 0 0.819959 0.881164 1.611531 16 1 0 -0.310281 -0.228304 2.470261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389595 0.000000 3 C 2.412008 1.389100 0.000000 4 C 2.021671 2.676814 3.145964 0.000000 5 C 2.677239 2.878897 2.675692 1.389563 0.000000 6 C 3.146133 2.675610 2.018207 2.411881 1.388791 7 H 1.075951 2.130713 3.378318 2.455886 3.478397 8 H 2.121727 1.075898 2.121265 3.198543 3.573182 9 H 3.198868 3.573113 3.197904 2.121778 1.075921 10 H 3.447621 2.775459 2.389983 2.704392 2.126526 11 H 4.036643 3.479753 2.456908 3.377742 2.129095 12 H 1.074305 2.127788 2.705699 2.395750 2.779274 13 H 3.378611 2.130493 1.075968 4.036051 3.478503 14 H 2.704321 2.126721 1.074285 3.447803 2.776327 15 H 2.392998 2.775950 3.446688 1.074412 2.128280 16 H 2.458195 3.479750 4.036045 1.075958 2.130277 6 7 8 9 10 6 C 0.000000 7 H 4.034995 0.000000 8 H 3.198208 2.438161 0.000000 9 H 2.120618 4.041023 4.422882 0.000000 10 H 1.074276 4.163489 2.919909 3.055733 0.000000 11 H 1.075958 4.999285 4.042953 2.436141 1.801471 12 H 3.448613 1.801530 3.056863 2.922872 4.023564 13 H 2.455183 4.252200 2.438470 4.041145 2.543860 14 H 2.390687 3.755809 3.056112 2.920356 3.105143 15 H 2.705797 2.543847 2.919441 3.057581 2.555403 16 H 3.377896 2.630192 4.042105 2.438022 3.755464 11 12 13 14 15 11 H 0.000000 12 H 4.166113 0.000000 13 H 2.631288 3.756684 0.000000 14 H 2.546044 2.555121 1.800976 0.000000 15 H 3.756545 3.109148 4.164120 4.022233 0.000000 16 H 4.250616 2.549383 4.999767 4.164954 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979920 -1.204111 -0.257864 2 6 0 -1.412291 0.002864 0.278083 3 6 0 -0.973729 1.207888 -0.255937 4 6 0 0.974950 -1.207915 0.257520 5 6 0 1.412437 -0.002512 -0.277731 6 6 0 0.978474 1.203963 0.255969 7 1 0 -1.303090 -2.123544 0.198069 8 1 0 -1.803073 0.003187 1.280503 9 1 0 1.803108 -0.003152 -1.280219 10 1 0 0.824630 1.275873 1.316737 11 1 0 1.305901 2.122452 -0.198842 12 1 0 -0.827784 -1.275979 -1.318912 13 1 0 -1.295198 2.128649 0.198557 14 1 0 -0.820419 1.279130 -1.316837 15 1 0 0.819210 -1.279524 1.318170 16 1 0 1.297188 -2.128154 -0.197463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914466 4.0348814 2.4725629 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7801391737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.000429 -0.000810 -0.024488 Ang= -2.81 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619319640 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256224 0.000326834 -0.000416187 2 6 -0.000345911 0.000240711 0.000646915 3 6 0.000037224 -0.000551878 -0.000268861 4 6 0.000050634 -0.000537763 -0.000160448 5 6 -0.000538145 0.000368371 0.000781126 6 6 0.000446087 0.000206377 -0.000510443 7 1 -0.000109520 0.000078052 -0.000105712 8 1 -0.000019222 -0.000031530 0.000038395 9 1 0.000065259 0.000050992 0.000142562 10 1 0.000089088 -0.000070786 0.000001429 11 1 -0.000046634 0.000047228 -0.000173480 12 1 0.000203593 -0.000074245 0.000086243 13 1 0.000020854 0.000102583 0.000008395 14 1 -0.000032862 -0.000000065 -0.000023579 15 1 -0.000035216 -0.000174382 -0.000066024 16 1 -0.000041454 0.000019501 0.000019668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781126 RMS 0.000265652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814927 RMS 0.000153788 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08953 0.00834 0.01124 0.01415 0.01981 Eigenvalues --- 0.02206 0.02272 0.02517 0.02760 0.03273 Eigenvalues --- 0.03647 0.04745 0.05279 0.05620 0.07217 Eigenvalues --- 0.08684 0.09043 0.09728 0.11063 0.11878 Eigenvalues --- 0.12154 0.12547 0.14990 0.15136 0.15310 Eigenvalues --- 0.16801 0.17657 0.30555 0.36032 0.36034 Eigenvalues --- 0.36048 0.36058 0.36061 0.36065 0.36075 Eigenvalues --- 0.36120 0.36368 0.36421 0.44557 0.45656 Eigenvalues --- 0.47624 0.516401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D20 D4 D17 1 0.24691 -0.23556 0.23230 0.22214 0.21008 D42 A25 A1 D39 A16 1 0.20056 -0.19786 0.19661 0.18787 0.18147 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03259 0.09903 -0.00026 -0.08953 2 R2 -0.65879 -0.05578 -0.00002 0.00834 3 R3 0.00171 0.00432 0.00006 0.01124 4 R4 0.00142 0.00198 0.00008 0.01415 5 R5 -0.03249 -0.11577 0.00013 0.01981 6 R6 0.00000 -0.00045 0.00000 0.02206 7 R7 0.65876 0.15700 -0.00005 0.02272 8 R8 -0.00172 -0.00172 0.00000 0.02517 9 R9 -0.00143 -0.00877 -0.00001 0.02760 10 R10 -0.03258 0.10883 0.00009 0.03273 11 R11 -0.00143 0.00044 0.00004 0.03647 12 R12 -0.00171 0.00147 -0.00009 0.04745 13 R13 0.03245 -0.12048 -0.00004 0.05279 14 R14 0.00000 -0.00010 0.00000 0.05620 15 R15 0.00143 -0.00583 0.00001 0.07217 16 R16 0.00172 -0.00353 -0.00003 0.08684 17 A1 0.07337 0.19661 -0.00010 0.09043 18 A2 -0.00235 -0.11145 0.00008 0.09728 19 A3 -0.01450 -0.03172 0.00018 0.11063 20 A4 -0.01718 0.00536 -0.00003 0.11878 21 A5 0.00896 0.04081 -0.00006 0.12154 22 A6 -0.01565 -0.01183 0.00004 0.12547 23 A7 -0.00011 0.04406 0.00015 0.14990 24 A8 0.00853 -0.02405 0.00019 0.15136 25 A9 -0.00842 -0.01126 0.00025 0.15310 26 A10 -0.07336 -0.23556 -0.00007 0.16801 27 A11 0.00252 0.03621 -0.00015 0.17657 28 A12 0.01449 0.06293 0.00001 0.30555 29 A13 0.01716 -0.01763 0.00003 0.36032 30 A14 -0.00900 -0.04523 -0.00002 0.36034 31 A15 0.01568 0.07327 0.00004 0.36048 32 A16 -0.07325 0.18147 -0.00005 0.36058 33 A17 -0.00889 0.05538 0.00000 0.36061 34 A18 0.01708 -0.04583 -0.00001 0.36065 35 A19 0.01440 -0.02499 0.00002 0.36075 36 A20 0.00247 -0.09623 -0.00013 0.36120 37 A21 0.01563 -0.00093 -0.00001 0.36368 38 A22 0.00009 0.03403 -0.00009 0.36421 39 A23 -0.00856 -0.02483 0.00007 0.44557 40 A24 0.00847 -0.00345 -0.00073 0.45656 41 A25 0.07328 -0.19786 -0.00037 0.47624 42 A26 0.00900 -0.06092 0.00102 0.51640 43 A27 -0.01702 0.01191 0.000001000.00000 44 A28 -0.01451 0.02260 0.000001000.00000 45 A29 -0.00258 0.09982 0.000001000.00000 46 A30 -0.01568 0.02888 0.000001000.00000 47 D1 0.06179 0.17040 0.000001000.00000 48 D2 0.06345 0.14564 0.000001000.00000 49 D3 0.05400 0.24691 0.000001000.00000 50 D4 0.05566 0.22214 0.000001000.00000 51 D5 -0.01087 -0.04191 0.000001000.00000 52 D6 -0.00922 -0.06668 0.000001000.00000 53 D7 -0.00001 0.14185 0.000001000.00000 54 D8 0.03922 0.03185 0.000001000.00000 55 D9 0.08787 0.07361 0.000001000.00000 56 D10 -0.08777 0.10351 0.000001000.00000 57 D11 -0.04853 -0.00649 0.000001000.00000 58 D12 0.00011 0.03526 0.000001000.00000 59 D13 -0.03926 0.03422 0.000001000.00000 60 D14 -0.00003 -0.07578 0.000001000.00000 61 D15 0.04861 -0.03403 0.000001000.00000 62 D16 0.06169 0.13837 0.000001000.00000 63 D17 0.05402 0.21008 0.000001000.00000 64 D18 -0.01083 -0.12891 0.000001000.00000 65 D19 0.06340 0.16059 0.000001000.00000 66 D20 0.05573 0.23230 0.000001000.00000 67 D21 -0.00912 -0.10669 0.000001000.00000 68 D22 -0.00011 0.15247 0.000001000.00000 69 D23 0.03923 0.04593 0.000001000.00000 70 D24 0.08777 0.08143 0.000001000.00000 71 D25 -0.08794 -0.04921 0.000001000.00000 72 D26 -0.04859 -0.15575 0.000001000.00000 73 D27 -0.00005 -0.12025 0.000001000.00000 74 D28 -0.03930 -0.00377 0.000001000.00000 75 D29 0.00005 -0.11031 0.000001000.00000 76 D30 0.04859 -0.07482 0.000001000.00000 77 D31 -0.06180 0.13550 0.000001000.00000 78 D32 -0.06346 0.11853 0.000001000.00000 79 D33 0.01088 -0.08210 0.000001000.00000 80 D34 0.00923 -0.09907 0.000001000.00000 81 D35 -0.05399 0.14278 0.000001000.00000 82 D36 -0.05564 0.12581 0.000001000.00000 83 D37 -0.06166 0.13652 0.000001000.00000 84 D38 0.01086 -0.09686 0.000001000.00000 85 D39 -0.05390 0.18787 0.000001000.00000 86 D40 -0.06340 0.14921 0.000001000.00000 87 D41 0.00912 -0.08417 0.000001000.00000 88 D42 -0.05564 0.20056 0.000001000.00000 RFO step: Lambda0=7.495800486D-07 Lambda=-7.42333731D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116175 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62595 -0.00064 0.00000 -0.00096 -0.00096 2.62500 R2 5.94533 0.00007 0.00000 0.00309 0.00309 5.94842 R3 2.03325 0.00003 0.00000 0.00011 0.00011 2.03336 R4 2.03014 -0.00006 0.00000 -0.00022 -0.00022 2.02992 R5 2.62502 0.00047 0.00000 0.00050 0.00050 2.62552 R6 2.03315 -0.00004 0.00000 -0.00012 -0.00012 2.03303 R7 5.94501 0.00007 0.00000 0.00027 0.00028 5.94529 R8 2.03329 0.00002 0.00000 0.00008 0.00008 2.03336 R9 2.03011 0.00002 0.00000 -0.00001 -0.00001 2.03010 R10 2.62589 -0.00068 0.00000 -0.00115 -0.00115 2.62475 R11 2.03034 -0.00017 0.00000 -0.00048 -0.00048 2.02987 R12 2.03327 0.00003 0.00000 0.00009 0.00009 2.03336 R13 2.62443 0.00081 0.00000 0.00146 0.00146 2.62589 R14 2.03320 -0.00006 0.00000 -0.00019 -0.00019 2.03301 R15 2.03009 0.00000 0.00000 -0.00001 -0.00001 2.03008 R16 2.03327 0.00005 0.00000 0.00011 0.00011 2.03338 A1 1.00732 -0.00006 0.00000 -0.00002 -0.00002 1.00731 A2 2.07755 0.00007 0.00000 -0.00086 -0.00086 2.07669 A3 2.07498 -0.00005 0.00000 0.00066 0.00066 2.07564 A4 2.45250 0.00011 0.00000 0.00131 0.00131 2.45381 A5 1.69548 -0.00010 0.00000 -0.00144 -0.00144 1.69404 A6 1.98656 0.00001 0.00000 0.00045 0.00045 1.98701 A7 2.10247 0.00003 0.00000 0.00085 0.00085 2.10332 A8 2.06306 -0.00007 0.00000 -0.00068 -0.00068 2.06237 A9 2.06303 0.00004 0.00000 0.00006 0.00007 2.06309 A10 1.00827 0.00009 0.00000 0.00013 0.00013 1.00840 A11 2.07789 -0.00011 0.00000 -0.00043 -0.00043 2.07746 A12 2.07400 0.00005 0.00000 0.00060 0.00060 2.07459 A13 2.45476 0.00000 0.00000 0.00021 0.00021 2.45497 A14 1.69482 -0.00004 0.00000 -0.00024 -0.00024 1.69458 A15 1.98562 0.00004 0.00000 -0.00002 -0.00002 1.98560 A16 1.00749 -0.00007 0.00000 0.00031 0.00031 1.00780 A17 1.69362 -0.00003 0.00000 -0.00104 -0.00104 1.69258 A18 2.45477 0.00003 0.00000 0.00104 0.00104 2.45581 A19 2.07569 -0.00010 0.00000 -0.00142 -0.00142 2.07427 A20 2.07687 0.00009 0.00000 0.00076 0.00076 2.07763 A21 1.98652 0.00002 0.00000 0.00015 0.00015 1.98668 A22 2.10271 0.00011 0.00000 0.00027 0.00027 2.10298 A23 2.06316 -0.00016 0.00000 -0.00055 -0.00055 2.06260 A24 2.06240 0.00006 0.00000 0.00097 0.00097 2.06337 A25 1.00844 0.00002 0.00000 -0.00040 -0.00040 1.00804 A26 1.69447 0.00006 0.00000 0.00043 0.00043 1.69491 A27 2.45558 -0.00005 0.00000 -0.00106 -0.00106 2.45452 A28 2.07414 0.00008 0.00000 0.00096 0.00095 2.07510 A29 2.07608 -0.00004 0.00000 0.00045 0.00045 2.07653 A30 1.98649 -0.00003 0.00000 -0.00032 -0.00032 1.98617 D1 0.76251 -0.00004 0.00000 0.00002 0.00002 0.76253 D2 -2.02389 -0.00003 0.00000 -0.00071 -0.00071 -2.02460 D3 3.09961 0.00006 0.00000 0.00187 0.00187 3.10148 D4 0.31321 0.00006 0.00000 0.00114 0.00114 0.31435 D5 -0.62670 0.00011 0.00000 0.00248 0.00248 -0.62422 D6 2.87009 0.00011 0.00000 0.00175 0.00175 2.87184 D7 3.13973 0.00008 0.00000 0.00107 0.00107 3.14080 D8 1.04971 0.00002 0.00000 0.00012 0.00012 1.04983 D9 -1.43886 0.00006 0.00000 0.00186 0.00186 -1.43700 D10 1.43255 0.00008 0.00000 0.00312 0.00312 1.43567 D11 -0.65748 0.00003 0.00000 0.00217 0.00217 -0.65530 D12 3.13714 0.00006 0.00000 0.00391 0.00391 3.14105 D13 -1.05284 0.00009 0.00000 0.00281 0.00281 -1.05003 D14 3.14032 0.00004 0.00000 0.00186 0.00186 -3.14100 D15 0.65175 0.00007 0.00000 0.00361 0.00360 0.65536 D16 -0.76421 0.00009 0.00000 0.00029 0.00029 -0.76392 D17 -3.10405 0.00003 0.00000 -0.00013 -0.00013 -3.10418 D18 0.62547 0.00006 0.00000 -0.00040 -0.00040 0.62507 D19 2.02219 0.00006 0.00000 0.00088 0.00088 2.02307 D20 -0.31765 0.00001 0.00000 0.00046 0.00046 -0.31719 D21 -2.87131 0.00004 0.00000 0.00019 0.00019 -2.87112 D22 3.14057 0.00011 0.00000 -0.00018 -0.00018 3.14039 D23 -1.04997 0.00003 0.00000 -0.00127 -0.00127 -1.05124 D24 1.43537 0.00005 0.00000 -0.00130 -0.00130 1.43408 D25 -1.43485 0.00003 0.00000 -0.00083 -0.00083 -1.43568 D26 0.65779 -0.00005 0.00000 -0.00192 -0.00192 0.65587 D27 -3.14005 -0.00002 0.00000 -0.00195 -0.00195 3.14119 D28 1.05092 0.00005 0.00000 -0.00103 -0.00103 1.04989 D29 -3.13962 -0.00003 0.00000 -0.00213 -0.00213 3.14144 D30 -0.65428 -0.00001 0.00000 -0.00215 -0.00215 -0.65643 D31 0.76213 -0.00001 0.00000 0.00067 0.00067 0.76280 D32 -2.02324 -0.00004 0.00000 -0.00165 -0.00165 -2.02489 D33 -0.62413 0.00001 0.00000 0.00082 0.00082 -0.62331 D34 2.87368 -0.00002 0.00000 -0.00151 -0.00151 2.87218 D35 3.10220 -0.00002 0.00000 0.00170 0.00170 3.10390 D36 0.31683 -0.00005 0.00000 -0.00062 -0.00062 0.31620 D37 -0.76372 0.00002 0.00000 0.00003 0.00003 -0.76370 D38 0.62549 0.00005 0.00000 -0.00036 -0.00036 0.62513 D39 -3.10519 0.00007 0.00000 0.00151 0.00151 -3.10367 D40 2.02180 0.00001 0.00000 0.00205 0.00205 2.02385 D41 -2.87217 0.00004 0.00000 0.00166 0.00166 -2.87050 D42 -0.31966 0.00005 0.00000 0.00354 0.00354 -0.31613 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.003818 0.001800 NO RMS Displacement 0.001162 0.001200 YES Predicted change in Energy=-3.336956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275064 0.802459 0.457212 2 6 0 -0.632283 1.055221 -0.747990 3 6 0 -0.214326 0.006645 -1.558009 4 6 0 0.215510 -0.006791 1.558570 5 6 0 0.631803 -1.055289 0.748292 6 6 0 1.273580 -0.802329 -0.457951 7 1 0 -1.554938 1.631920 1.082880 8 1 0 -0.174592 2.018854 -0.887079 9 1 0 0.173857 -2.018597 0.888696 10 1 0 1.941868 0.036133 -0.524529 11 1 0 1.554150 -1.631922 -1.083145 12 1 0 -1.942449 -0.036588 0.524127 13 1 0 0.312133 0.228935 -2.469723 14 1 0 -0.819049 -0.879606 -1.612318 15 1 0 0.820155 0.879496 1.610728 16 1 0 -0.310308 -0.228598 2.470771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389089 0.000000 3 C 2.412385 1.389363 0.000000 4 C 2.022298 2.677096 3.146110 0.000000 5 C 2.678077 2.879414 2.676315 1.388956 0.000000 6 C 3.147770 2.677112 2.019512 2.412208 1.389564 7 H 1.076010 2.129779 3.378321 2.458891 3.480644 8 H 2.120796 1.075833 2.121488 3.199472 3.574223 9 H 3.200610 3.574487 3.199790 2.120809 1.075820 10 H 3.449598 2.777540 2.391260 2.705819 2.127803 11 H 4.037742 3.480453 2.457215 3.378116 2.130115 12 H 1.074188 2.127643 2.706209 2.393271 2.777548 13 H 3.378620 2.130501 1.076008 4.036341 3.479517 14 H 2.705596 2.127323 1.074282 3.447703 2.776385 15 H 2.393006 2.775608 3.445709 1.074160 2.126656 16 H 2.459319 3.480270 4.036783 1.076008 2.130241 6 7 8 9 10 6 C 0.000000 7 H 4.037356 0.000000 8 H 3.200067 2.436352 0.000000 9 H 2.121828 4.043850 4.424456 0.000000 10 H 1.074272 4.166288 2.922675 3.056957 0.000000 11 H 1.076017 5.001076 4.044152 2.437803 1.801329 12 H 3.448721 1.801747 3.056413 2.922331 4.024039 13 H 2.456646 4.251507 2.438334 4.043451 2.544993 14 H 2.391157 3.756780 3.056529 2.922026 3.105564 15 H 2.704360 2.546730 2.920051 3.055810 2.555156 16 H 3.378650 2.633795 4.042848 2.437514 3.756887 11 12 13 14 15 11 H 0.000000 12 H 4.165887 0.000000 13 H 2.632108 3.757230 0.000000 14 H 2.545207 2.556776 1.800994 0.000000 15 H 3.755386 3.106749 4.163099 4.021126 0.000000 16 H 4.251569 2.547582 5.000524 4.165843 1.801525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986867 -1.199370 -0.257209 2 6 0 -1.412651 0.009888 0.277554 3 6 0 -0.967722 1.212939 -0.256336 4 6 0 0.968864 -1.212740 0.257208 5 6 0 1.412632 -0.010220 -0.277783 6 6 0 0.985581 1.199411 0.256359 7 1 0 -1.317250 -2.116293 0.198746 8 1 0 -1.804413 0.012184 1.279518 9 1 0 1.804755 -0.013837 -1.279590 10 1 0 0.831999 1.273118 1.317039 11 1 0 1.316706 2.116282 -0.199180 12 1 0 -0.832221 -1.272776 -1.317669 13 1 0 -1.285154 2.135092 0.198266 14 1 0 -0.812999 1.283928 -1.317045 15 1 0 0.812915 -1.281967 1.317731 16 1 0 1.286640 -2.135180 -0.196570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908914 4.0323914 2.4711822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7476172791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000113 0.000068 0.002603 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322492 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009619 0.000178161 -0.000271644 2 6 -0.000138035 0.000074230 0.000318186 3 6 0.000208857 -0.000474356 -0.000089524 4 6 0.000298332 -0.000151151 0.000143410 5 6 -0.000099224 0.000166467 0.000181267 6 6 -0.000199014 0.000127113 -0.000258429 7 1 0.000000065 -0.000060905 0.000045167 8 1 0.000011072 0.000003333 -0.000052047 9 1 0.000039116 -0.000045149 -0.000063102 10 1 0.000027700 -0.000039295 0.000108253 11 1 -0.000022733 0.000021489 -0.000034314 12 1 0.000018610 -0.000016150 -0.000014498 13 1 0.000022116 0.000075162 0.000032099 14 1 -0.000076947 0.000056293 -0.000004147 15 1 -0.000026594 0.000075115 0.000031596 16 1 -0.000072942 0.000009643 -0.000072271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474356 RMS 0.000136996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303958 RMS 0.000087071 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08578 0.00738 0.00923 0.01370 0.02001 Eigenvalues --- 0.02195 0.02267 0.02487 0.02969 0.03267 Eigenvalues --- 0.03609 0.04718 0.05342 0.05633 0.07176 Eigenvalues --- 0.08567 0.08981 0.09782 0.10916 0.11880 Eigenvalues --- 0.12337 0.12523 0.14929 0.15139 0.15262 Eigenvalues --- 0.16699 0.18077 0.30718 0.36034 0.36035 Eigenvalues --- 0.36053 0.36058 0.36061 0.36066 0.36075 Eigenvalues --- 0.36149 0.36368 0.36428 0.44595 0.45707 Eigenvalues --- 0.47502 0.515151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D17 D20 A1 D4 1 0.23353 -0.22629 -0.22211 -0.20394 -0.19733 A25 D3 A16 D32 D22 1 0.19672 -0.19407 -0.18190 -0.17760 -0.17658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03258 -0.10561 0.00049 -0.08578 2 R2 -0.65889 0.11474 0.00001 0.00738 3 R3 0.00171 -0.00354 0.00001 0.00923 4 R4 0.00142 -0.00532 -0.00001 0.01370 5 R5 -0.03252 0.11409 0.00000 0.02001 6 R6 0.00000 -0.00017 0.00000 0.02195 7 R7 0.65867 -0.11577 0.00000 0.02267 8 R8 -0.00172 0.00179 0.00001 0.02487 9 R9 -0.00143 0.00753 0.00006 0.02969 10 R10 -0.03260 -0.11535 -0.00001 0.03267 11 R11 -0.00143 -0.00407 -0.00005 0.03609 12 R12 -0.00171 -0.00186 -0.00004 0.04718 13 R13 0.03251 0.12907 0.00012 0.05342 14 R14 0.00000 -0.00207 -0.00006 0.05633 15 R15 0.00142 0.00500 -0.00002 0.07176 16 R16 0.00172 0.00346 -0.00006 0.08567 17 A1 0.07332 -0.20394 -0.00003 0.08981 18 A2 -0.00244 0.08198 0.00002 0.09782 19 A3 -0.01442 0.05838 0.00007 0.10916 20 A4 -0.01704 0.02374 0.00001 0.11880 21 A5 0.00884 -0.07630 0.00010 0.12337 22 A6 -0.01562 0.02786 0.00005 0.12523 23 A7 -0.00004 -0.01734 0.00008 0.14929 24 A8 0.00848 0.01127 0.00002 0.15139 25 A9 -0.00844 0.00663 0.00003 0.15262 26 A10 -0.07338 0.23353 0.00017 0.16699 27 A11 0.00255 -0.03697 -0.00046 0.18077 28 A12 0.01447 -0.04953 0.00009 0.30718 29 A13 0.01712 0.01994 0.00002 0.36034 30 A14 -0.00893 0.03767 -0.00001 0.36035 31 A15 0.01566 -0.07520 -0.00003 0.36053 32 A16 -0.07334 -0.18190 0.00001 0.36058 33 A17 -0.00890 -0.09773 -0.00001 0.36061 34 A18 0.01710 0.07511 0.00002 0.36066 35 A19 0.01437 0.00211 0.00000 0.36075 36 A20 0.00259 0.12389 0.00006 0.36149 37 A21 0.01563 0.00417 0.00000 0.36368 38 A22 0.00003 -0.03682 0.00003 0.36428 39 A23 -0.00847 0.03134 -0.00012 0.44595 40 A24 0.00841 0.02237 0.00003 0.45707 41 A25 0.07331 0.19672 0.00014 0.47502 42 A26 0.00893 0.06635 0.00028 0.51515 43 A27 -0.01705 -0.05127 0.000001000.00000 44 A28 -0.01447 -0.00093 0.000001000.00000 45 A29 -0.00251 -0.08168 0.000001000.00000 46 A30 -0.01566 -0.03318 0.000001000.00000 47 D1 0.06169 -0.16167 0.000001000.00000 48 D2 0.06337 -0.16492 0.000001000.00000 49 D3 0.05391 -0.19407 0.000001000.00000 50 D4 0.05559 -0.19733 0.000001000.00000 51 D5 -0.01097 0.12458 0.000001000.00000 52 D6 -0.00928 0.12132 0.000001000.00000 53 D7 0.00007 -0.12527 0.000001000.00000 54 D8 0.03928 -0.03787 0.000001000.00000 55 D9 0.08790 -0.01035 0.000001000.00000 56 D10 -0.08777 -0.01582 0.000001000.00000 57 D11 -0.04856 0.07158 0.000001000.00000 58 D12 0.00006 0.09910 0.000001000.00000 59 D13 -0.03924 0.04005 0.000001000.00000 60 D14 -0.00004 0.12745 0.000001000.00000 61 D15 0.04858 0.15497 0.000001000.00000 62 D16 0.06171 -0.15207 0.000001000.00000 63 D17 0.05404 -0.22629 0.000001000.00000 64 D18 -0.01082 0.09394 0.000001000.00000 65 D19 0.06338 -0.14789 0.000001000.00000 66 D20 0.05572 -0.22211 0.000001000.00000 67 D21 -0.00915 0.09812 0.000001000.00000 68 D22 -0.00010 -0.17658 0.000001000.00000 69 D23 0.03924 -0.06961 0.000001000.00000 70 D24 0.08782 -0.13668 0.000001000.00000 71 D25 -0.08795 0.02061 0.000001000.00000 72 D26 -0.04861 0.12758 0.000001000.00000 73 D27 -0.00003 0.06052 0.000001000.00000 74 D28 -0.03928 -0.04163 0.000001000.00000 75 D29 0.00006 0.06534 0.000001000.00000 76 D30 0.04864 -0.00173 0.000001000.00000 77 D31 -0.06179 -0.11962 0.000001000.00000 78 D32 -0.06337 -0.17760 0.000001000.00000 79 D33 0.01080 0.13856 0.000001000.00000 80 D34 0.00921 0.08058 0.000001000.00000 81 D35 -0.05409 -0.10151 0.000001000.00000 82 D36 -0.05568 -0.15949 0.000001000.00000 83 D37 -0.06164 -0.15559 0.000001000.00000 84 D38 0.01094 0.06873 0.000001000.00000 85 D39 -0.05388 -0.15384 0.000001000.00000 86 D40 -0.06340 -0.09581 0.000001000.00000 87 D41 0.00918 0.12851 0.000001000.00000 88 D42 -0.05564 -0.09406 0.000001000.00000 RFO step: Lambda0=2.825871397D-06 Lambda=-2.48779912D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095542 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62500 -0.00018 0.00000 0.00034 0.00034 2.62534 R2 5.94842 -0.00012 0.00000 -0.00262 -0.00262 5.94581 R3 2.03336 -0.00002 0.00000 -0.00001 -0.00001 2.03335 R4 2.02992 0.00000 0.00000 0.00007 0.00007 2.02999 R5 2.62552 0.00030 0.00000 -0.00013 -0.00013 2.62538 R6 2.03303 0.00001 0.00000 0.00004 0.00004 2.03307 R7 5.94529 -0.00002 0.00000 0.00146 0.00146 5.94674 R8 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R9 2.03010 0.00000 0.00000 -0.00003 -0.00003 2.03006 R10 2.62475 -0.00009 0.00000 0.00058 0.00058 2.62533 R11 2.02987 0.00005 0.00000 0.00016 0.00016 2.03003 R12 2.03336 -0.00003 0.00000 -0.00005 -0.00005 2.03331 R13 2.62589 0.00016 0.00000 -0.00054 -0.00054 2.62535 R14 2.03301 0.00002 0.00000 0.00005 0.00005 2.03306 R15 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R16 2.03338 0.00000 0.00000 -0.00002 -0.00002 2.03336 A1 1.00731 -0.00023 0.00000 0.00057 0.00057 1.00788 A2 2.07669 0.00019 0.00000 0.00033 0.00033 2.07701 A3 2.07564 -0.00008 0.00000 -0.00112 -0.00112 2.07452 A4 2.45381 0.00007 0.00000 0.00019 0.00019 2.45400 A5 1.69404 0.00001 0.00000 0.00083 0.00083 1.69487 A6 1.98701 -0.00005 0.00000 -0.00051 -0.00051 1.98650 A7 2.10332 -0.00001 0.00000 -0.00013 -0.00013 2.10318 A8 2.06237 0.00007 0.00000 0.00033 0.00033 2.06271 A9 2.06309 -0.00006 0.00000 -0.00029 -0.00029 2.06281 A10 1.00840 0.00014 0.00000 -0.00075 -0.00075 1.00765 A11 2.07746 -0.00012 0.00000 -0.00037 -0.00037 2.07709 A12 2.07459 0.00001 0.00000 0.00032 0.00032 2.07491 A13 2.45497 -0.00010 0.00000 -0.00040 -0.00040 2.45458 A14 1.69458 0.00003 0.00000 -0.00043 -0.00043 1.69415 A15 1.98560 0.00007 0.00000 0.00088 0.00088 1.98648 A16 1.00780 -0.00027 0.00000 0.00006 0.00006 1.00786 A17 1.69258 0.00007 0.00000 0.00171 0.00171 1.69429 A18 2.45581 0.00001 0.00000 -0.00143 -0.00143 2.45438 A19 2.07427 0.00000 0.00000 0.00014 0.00014 2.07440 A20 2.07763 0.00016 0.00000 -0.00049 -0.00049 2.07714 A21 1.98668 -0.00006 0.00000 -0.00004 -0.00004 1.98663 A22 2.10298 0.00000 0.00000 0.00016 0.00016 2.10314 A23 2.06260 0.00011 0.00000 0.00018 0.00018 2.06278 A24 2.06337 -0.00010 0.00000 -0.00065 -0.00065 2.06272 A25 1.00804 0.00016 0.00000 -0.00019 -0.00019 1.00785 A26 1.69491 0.00001 0.00000 -0.00072 -0.00072 1.69418 A27 2.45452 -0.00009 0.00000 0.00029 0.00029 2.45481 A28 2.07510 -0.00003 0.00000 -0.00029 -0.00029 2.07480 A29 2.07653 -0.00009 0.00000 0.00031 0.00031 2.07684 A30 1.98617 0.00006 0.00000 0.00031 0.00031 1.98648 D1 0.76253 -0.00006 0.00000 0.00084 0.00084 0.76337 D2 -2.02460 -0.00006 0.00000 0.00117 0.00117 -2.02343 D3 3.10148 -0.00008 0.00000 0.00105 0.00105 3.10253 D4 0.31435 -0.00008 0.00000 0.00138 0.00138 0.31573 D5 -0.62422 0.00003 0.00000 -0.00152 -0.00152 -0.62573 D6 2.87184 0.00003 0.00000 -0.00118 -0.00118 2.87065 D7 3.14080 -0.00001 0.00000 0.00112 0.00112 -3.14126 D8 1.04983 0.00006 0.00000 0.00096 0.00096 1.05079 D9 -1.43700 0.00007 0.00000 0.00128 0.00128 -1.43572 D10 1.43567 -0.00003 0.00000 0.00003 0.00003 1.43569 D11 -0.65530 0.00005 0.00000 -0.00014 -0.00014 -0.65544 D12 3.14105 0.00005 0.00000 0.00018 0.00018 3.14123 D13 -1.05003 -0.00006 0.00000 -0.00090 -0.00090 -1.05092 D14 -3.14100 0.00002 0.00000 -0.00106 -0.00106 3.14113 D15 0.65536 0.00002 0.00000 -0.00075 -0.00075 0.65461 D16 -0.76392 -0.00011 0.00000 0.00104 0.00104 -0.76288 D17 -3.10418 -0.00005 0.00000 0.00151 0.00151 -3.10267 D18 0.62507 0.00002 0.00000 -0.00029 -0.00029 0.62479 D19 2.02307 -0.00008 0.00000 0.00083 0.00083 2.02390 D20 -0.31719 -0.00002 0.00000 0.00130 0.00130 -0.31589 D21 -2.87112 0.00004 0.00000 -0.00050 -0.00050 -2.87162 D22 3.14039 -0.00001 0.00000 0.00168 0.00168 -3.14111 D23 -1.05124 0.00000 0.00000 0.00071 0.00071 -1.05053 D24 1.43408 0.00004 0.00000 0.00175 0.00175 1.43583 D25 -1.43568 -0.00001 0.00000 0.00039 0.00039 -1.43529 D26 0.65587 0.00001 0.00000 -0.00058 -0.00058 0.65529 D27 3.14119 0.00004 0.00000 0.00047 0.00047 -3.14153 D28 1.04989 0.00002 0.00000 0.00085 0.00085 1.05074 D29 3.14144 0.00004 0.00000 -0.00012 -0.00012 3.14132 D30 -0.65643 0.00007 0.00000 0.00093 0.00093 -0.65551 D31 0.76280 -0.00005 0.00000 0.00033 0.00033 0.76313 D32 -2.02489 -0.00003 0.00000 0.00144 0.00144 -2.02345 D33 -0.62331 0.00004 0.00000 -0.00194 -0.00194 -0.62525 D34 2.87218 0.00006 0.00000 -0.00083 -0.00083 2.87135 D35 3.10390 -0.00014 0.00000 -0.00119 -0.00119 3.10271 D36 0.31620 -0.00012 0.00000 -0.00008 -0.00008 0.31612 D37 -0.76370 -0.00012 0.00000 0.00089 0.00089 -0.76281 D38 0.62513 0.00003 0.00000 -0.00001 -0.00001 0.62513 D39 -3.10367 -0.00006 0.00000 0.00068 0.00068 -3.10300 D40 2.02385 -0.00009 0.00000 -0.00006 -0.00006 2.02379 D41 -2.87050 0.00005 0.00000 -0.00096 -0.00096 -2.87146 D42 -0.31613 -0.00004 0.00000 -0.00027 -0.00027 -0.31640 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003051 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy= 1.692820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273463 0.802139 0.457849 2 6 0 -0.631993 1.054875 -0.748266 3 6 0 -0.215362 0.006194 -1.558710 4 6 0 0.214850 -0.006389 1.558600 5 6 0 0.632077 -1.054937 0.748342 6 6 0 1.273804 -0.801961 -0.457593 7 1 0 -1.553384 1.631440 1.083698 8 1 0 -0.173849 2.018217 -0.888040 9 1 0 0.174089 -2.018374 0.887925 10 1 0 1.941535 0.036924 -0.523953 11 1 0 1.554535 -1.631301 -1.083034 12 1 0 -1.941857 -0.036213 0.523946 13 1 0 0.311261 0.228629 -2.470279 14 1 0 -0.820055 -0.880102 -1.612265 15 1 0 0.819782 0.879713 1.612272 16 1 0 -0.311923 -0.228910 2.470041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 C 2.412388 1.389292 0.000000 4 C 2.020012 2.676761 3.146881 0.000000 5 C 2.676603 2.879065 2.677058 1.389262 0.000000 6 C 3.146385 2.676638 2.020690 2.412333 1.389276 7 H 1.076003 2.130136 3.378468 2.456556 3.479270 8 H 2.121182 1.075853 2.121263 3.199400 3.573729 9 H 3.199323 3.573758 3.199464 2.121215 1.075848 10 H 3.447565 2.776614 2.392461 2.705613 2.127339 11 H 4.036524 3.479730 2.457681 3.378361 2.130038 12 H 1.074223 2.127143 2.705557 2.392235 2.777281 13 H 3.378491 2.130198 1.075996 4.036879 3.479940 14 H 2.705714 2.127440 1.074264 3.448012 2.776998 15 H 2.391732 2.776773 3.448142 1.074243 2.127082 16 H 2.456937 3.479662 4.036760 1.075979 2.130189 6 7 8 9 10 6 C 0.000000 7 H 4.036088 0.000000 8 H 3.199123 2.437307 0.000000 9 H 2.121191 4.042726 4.423707 0.000000 10 H 1.074242 4.164310 2.921119 3.056389 0.000000 11 H 1.076008 4.999937 4.042811 2.437239 1.801476 12 H 3.448226 1.801472 3.056180 2.922101 4.022956 13 H 2.457541 4.251533 2.437507 4.042941 2.546121 14 H 2.392408 3.756838 3.056524 2.921461 3.106724 15 H 2.705273 2.544877 2.921482 3.056224 2.555793 16 H 3.378455 2.631363 4.042939 2.437516 3.756692 11 12 13 14 15 11 H 0.000000 12 H 4.165507 0.000000 13 H 2.632398 3.756603 0.000000 14 H 2.546186 2.556166 1.801485 0.000000 15 H 3.756292 3.106449 4.165300 4.022890 0.000000 16 H 4.251437 2.545802 5.000447 4.165030 1.801546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974481 -1.208009 -0.256564 2 6 0 -1.412460 -0.002662 0.277650 3 6 0 -0.979572 1.204374 -0.256956 4 6 0 0.979291 -1.204382 0.256477 5 6 0 1.412547 0.002717 -0.277612 6 6 0 0.974670 1.207946 0.256966 7 1 0 -1.296227 -2.128171 0.199027 8 1 0 -1.804005 -0.003384 1.279725 9 1 0 1.804135 0.003699 -1.279663 10 1 0 0.820128 1.279356 1.317632 11 1 0 1.297134 2.128138 -0.198070 12 1 0 -0.820790 -1.279667 -1.317318 13 1 0 -1.305262 2.123353 0.198205 14 1 0 -0.825215 1.276495 -1.317624 15 1 0 0.825255 -1.276431 1.317175 16 1 0 1.304876 -2.123292 -0.198858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907239 4.0338526 2.4716965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7612262063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000101 -0.000031 -0.004566 Ang= -0.52 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322396 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033639 -0.000019719 0.000065333 2 6 0.000073151 -0.000033276 -0.000077785 3 6 -0.000050181 0.000055871 0.000035493 4 6 -0.000003910 0.000095075 -0.000033413 5 6 -0.000021589 -0.000036806 -0.000118195 6 6 0.000058818 -0.000073451 0.000083733 7 1 -0.000014772 -0.000001822 -0.000014139 8 1 -0.000001287 -0.000001113 -0.000019299 9 1 0.000019347 -0.000014278 0.000013565 10 1 -0.000010508 0.000003531 -0.000000371 11 1 -0.000024709 0.000022965 -0.000029996 12 1 -0.000006194 -0.000022048 0.000025211 13 1 0.000016266 -0.000003695 0.000013983 14 1 0.000001570 0.000023356 0.000011298 15 1 0.000001702 0.000002679 0.000039389 16 1 -0.000004065 0.000002733 0.000005194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118195 RMS 0.000039440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101121 RMS 0.000022407 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11591 0.00485 0.00905 0.01320 0.01978 Eigenvalues --- 0.02223 0.02244 0.02454 0.02875 0.03256 Eigenvalues --- 0.03470 0.04680 0.05495 0.05789 0.07180 Eigenvalues --- 0.08450 0.08973 0.09839 0.11046 0.11868 Eigenvalues --- 0.12421 0.12501 0.14919 0.15112 0.15317 Eigenvalues --- 0.16836 0.19358 0.30805 0.36034 0.36040 Eigenvalues --- 0.36053 0.36059 0.36062 0.36067 0.36076 Eigenvalues --- 0.36169 0.36368 0.36435 0.44653 0.46004 Eigenvalues --- 0.47567 0.516311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D20 D3 D17 A25 1 0.25000 -0.24194 -0.22519 -0.21957 0.21612 A1 D4 A16 D39 D1 1 -0.20679 -0.20434 -0.18945 -0.17329 -0.16577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03253 -0.12927 -0.00009 -0.11591 2 R2 -0.65877 0.09979 0.00003 0.00485 3 R3 0.00171 -0.00248 -0.00002 0.00905 4 R4 0.00143 -0.01070 -0.00002 0.01320 5 R5 -0.03256 0.13904 0.00003 0.01978 6 R6 0.00000 -0.00052 -0.00002 0.02223 7 R7 0.65882 -0.10344 0.00000 0.02244 8 R8 -0.00172 0.00267 0.00000 0.02454 9 R9 -0.00143 0.01281 0.00000 0.02875 10 R10 -0.03253 -0.14010 0.00001 0.03256 11 R11 -0.00142 -0.00608 -0.00001 0.03470 12 R12 -0.00171 -0.00293 0.00001 0.04680 13 R13 0.03255 0.14628 0.00002 0.05495 14 R14 0.00000 -0.00338 -0.00002 0.05789 15 R15 0.00143 0.00527 0.00003 0.07180 16 R16 0.00172 0.00565 0.00004 0.08450 17 A1 0.07334 -0.20679 0.00001 0.08973 18 A2 -0.00248 0.09566 -0.00002 0.09839 19 A3 -0.01450 0.04849 -0.00004 0.11046 20 A4 -0.01708 0.00552 0.00000 0.11868 21 A5 0.00895 -0.06393 0.00000 0.12421 22 A6 -0.01565 0.02716 -0.00001 0.12501 23 A7 0.00001 -0.01941 -0.00003 0.14919 24 A8 0.00847 0.00221 0.00000 0.15112 25 A9 -0.00847 0.00988 -0.00004 0.15317 26 A10 -0.07332 0.25000 0.00005 0.16836 27 A11 0.00249 -0.03548 0.00001 0.19358 28 A12 0.01443 -0.04266 0.00000 0.30805 29 A13 0.01707 0.03169 0.00000 0.36034 30 A14 -0.00890 0.01960 -0.00003 0.36040 31 A15 0.01565 -0.08089 0.00000 0.36053 32 A16 -0.07331 -0.18945 0.00000 0.36059 33 A17 -0.00894 -0.08739 0.00001 0.36062 34 A18 0.01706 0.06827 0.00000 0.36067 35 A19 0.01447 -0.01189 0.00000 0.36076 36 A20 0.00248 0.12475 0.00001 0.36169 37 A21 0.01565 0.01088 0.00000 0.36368 38 A22 -0.00001 -0.02896 0.00001 0.36435 39 A23 -0.00847 0.02019 0.00004 0.44653 40 A24 0.00848 0.01686 0.00010 0.46004 41 A25 0.07332 0.21612 -0.00008 0.47567 42 A26 0.00893 0.04405 -0.00007 0.51631 43 A27 -0.01707 -0.02523 0.000001000.00000 44 A28 -0.01444 0.01341 0.000001000.00000 45 A29 -0.00251 -0.10742 0.000001000.00000 46 A30 -0.01566 -0.03044 0.000001000.00000 47 D1 0.06170 -0.16577 0.000001000.00000 48 D2 0.06335 -0.14491 0.000001000.00000 49 D3 0.05399 -0.22519 0.000001000.00000 50 D4 0.05564 -0.20434 0.000001000.00000 51 D5 -0.01086 0.09719 0.000001000.00000 52 D6 -0.00921 0.11804 0.000001000.00000 53 D7 -0.00003 -0.10349 0.000001000.00000 54 D8 0.03922 -0.04345 0.000001000.00000 55 D9 0.08784 -0.02091 0.000001000.00000 56 D10 -0.08781 -0.02187 0.000001000.00000 57 D11 -0.04856 0.03816 0.000001000.00000 58 D12 0.00007 0.06070 0.000001000.00000 59 D13 -0.03926 0.04165 0.000001000.00000 60 D14 -0.00001 0.10168 0.000001000.00000 61 D15 0.04862 0.12422 0.000001000.00000 62 D16 0.06169 -0.12945 0.000001000.00000 63 D17 0.05394 -0.21957 0.000001000.00000 64 D18 -0.01089 0.09851 0.000001000.00000 65 D19 0.06340 -0.15183 0.000001000.00000 66 D20 0.05566 -0.24194 0.000001000.00000 67 D21 -0.00918 0.07613 0.000001000.00000 68 D22 0.00002 -0.14034 0.000001000.00000 69 D23 0.03927 -0.05599 0.000001000.00000 70 D24 0.08782 -0.09674 0.000001000.00000 71 D25 -0.08786 0.07243 0.000001000.00000 72 D26 -0.04860 0.15678 0.000001000.00000 73 D27 -0.00006 0.11604 0.000001000.00000 74 D28 -0.03924 -0.02141 0.000001000.00000 75 D29 0.00002 0.06294 0.000001000.00000 76 D30 0.04856 0.02220 0.000001000.00000 77 D31 -0.06166 -0.12868 0.000001000.00000 78 D32 -0.06334 -0.15771 0.000001000.00000 79 D33 0.01088 0.10974 0.000001000.00000 80 D34 0.00921 0.08070 0.000001000.00000 81 D35 -0.05396 -0.12033 0.000001000.00000 82 D36 -0.05564 -0.14937 0.000001000.00000 83 D37 -0.06172 -0.13204 0.000001000.00000 84 D38 0.01086 0.06446 0.000001000.00000 85 D39 -0.05397 -0.17329 0.000001000.00000 86 D40 -0.06342 -0.10234 0.000001000.00000 87 D41 0.00916 0.09415 0.000001000.00000 88 D42 -0.05566 -0.14359 0.000001000.00000 RFO step: Lambda0=7.314311537D-08 Lambda=-4.06746107D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056333 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00009 0.00000 0.00025 0.00025 2.62559 R2 5.94581 0.00001 0.00000 0.00063 0.00063 5.94643 R3 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R4 2.02999 0.00002 0.00000 0.00007 0.00007 2.03006 R5 2.62538 -0.00009 0.00000 -0.00013 -0.00013 2.62525 R6 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R7 5.94674 -0.00004 0.00000 -0.00029 -0.00029 5.94645 R8 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R9 2.03006 -0.00002 0.00000 -0.00008 -0.00008 2.02998 R10 2.62533 0.00010 0.00000 0.00028 0.00028 2.62560 R11 2.03003 0.00001 0.00000 0.00005 0.00005 2.03008 R12 2.03331 0.00001 0.00000 0.00000 0.00000 2.03331 R13 2.62535 -0.00005 0.00000 -0.00009 -0.00009 2.62526 R14 2.03306 0.00001 0.00000 0.00003 0.00003 2.03308 R15 2.03002 0.00000 0.00000 -0.00002 -0.00002 2.03001 R16 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 A1 1.00788 0.00002 0.00000 -0.00030 -0.00030 1.00758 A2 2.07701 -0.00001 0.00000 0.00006 0.00006 2.07707 A3 2.07452 0.00001 0.00000 0.00056 0.00056 2.07508 A4 2.45400 0.00001 0.00000 0.00004 0.00004 2.45404 A5 1.69487 0.00000 0.00000 -0.00014 -0.00014 1.69473 A6 1.98650 0.00000 0.00000 -0.00014 -0.00014 1.98636 A7 2.10318 -0.00001 0.00000 0.00010 0.00010 2.10329 A8 2.06271 0.00002 0.00000 0.00016 0.00016 2.06287 A9 2.06281 0.00000 0.00000 -0.00018 -0.00018 2.06262 A10 1.00765 -0.00002 0.00000 0.00026 0.00026 1.00791 A11 2.07709 0.00002 0.00000 0.00020 0.00020 2.07729 A12 2.07491 -0.00002 0.00000 -0.00045 -0.00045 2.07446 A13 2.45458 0.00000 0.00000 0.00001 0.00001 2.45458 A14 1.69415 0.00000 0.00000 -0.00020 -0.00020 1.69395 A15 1.98648 0.00001 0.00000 0.00011 0.00011 1.98658 A16 1.00786 0.00001 0.00000 -0.00030 -0.00030 1.00755 A17 1.69429 0.00003 0.00000 0.00070 0.00070 1.69499 A18 2.45438 -0.00001 0.00000 -0.00044 -0.00044 2.45394 A19 2.07440 0.00002 0.00000 0.00017 0.00017 2.07457 A20 2.07714 -0.00002 0.00000 0.00003 0.00003 2.07717 A21 1.98663 -0.00001 0.00000 -0.00018 -0.00018 1.98645 A22 2.10314 0.00000 0.00000 -0.00020 -0.00020 2.10293 A23 2.06278 0.00000 0.00000 0.00030 0.00030 2.06308 A24 2.06272 0.00000 0.00000 0.00010 0.00010 2.06282 A25 1.00785 -0.00004 0.00000 0.00004 0.00004 1.00789 A26 1.69418 0.00001 0.00000 -0.00036 -0.00036 1.69383 A27 2.45481 -0.00001 0.00000 -0.00052 -0.00052 2.45429 A28 2.07480 -0.00001 0.00000 -0.00009 -0.00009 2.07471 A29 2.07684 0.00003 0.00000 0.00095 0.00095 2.07778 A30 1.98648 0.00000 0.00000 -0.00011 -0.00011 1.98637 D1 0.76337 0.00000 0.00000 -0.00002 -0.00002 0.76335 D2 -2.02343 0.00000 0.00000 -0.00022 -0.00022 -2.02365 D3 3.10253 0.00002 0.00000 -0.00003 -0.00003 3.10250 D4 0.31573 0.00001 0.00000 -0.00024 -0.00024 0.31549 D5 -0.62573 0.00001 0.00000 0.00078 0.00078 -0.62495 D6 2.87065 0.00000 0.00000 0.00058 0.00058 2.87123 D7 -3.14126 -0.00001 0.00000 0.00060 0.00060 -3.14066 D8 1.05079 -0.00001 0.00000 0.00049 0.00049 1.05128 D9 -1.43572 0.00000 0.00000 0.00245 0.00245 -1.43328 D10 1.43569 -0.00001 0.00000 0.00087 0.00087 1.43656 D11 -0.65544 0.00000 0.00000 0.00076 0.00076 -0.65468 D12 3.14123 0.00000 0.00000 0.00272 0.00272 -3.13924 D13 -1.05092 0.00001 0.00000 0.00143 0.00143 -1.04950 D14 3.14113 0.00001 0.00000 0.00131 0.00131 -3.14074 D15 0.65461 0.00001 0.00000 0.00327 0.00327 0.65788 D16 -0.76288 0.00000 0.00000 -0.00006 -0.00006 -0.76294 D17 -3.10267 0.00001 0.00000 -0.00005 -0.00005 -3.10271 D18 0.62479 0.00000 0.00000 0.00018 0.00018 0.62496 D19 2.02390 0.00001 0.00000 0.00021 0.00021 2.02411 D20 -0.31589 0.00002 0.00000 0.00022 0.00022 -0.31566 D21 -2.87162 0.00000 0.00000 0.00045 0.00045 -2.87117 D22 -3.14111 -0.00002 0.00000 -0.00020 -0.00020 -3.14131 D23 -1.05053 -0.00001 0.00000 -0.00039 -0.00039 -1.05092 D24 1.43583 -0.00001 0.00000 -0.00011 -0.00011 1.43572 D25 -1.43529 -0.00001 0.00000 0.00043 0.00043 -1.43486 D26 0.65529 0.00000 0.00000 0.00024 0.00024 0.65553 D27 -3.14153 0.00000 0.00000 0.00052 0.00052 -3.14101 D28 1.05074 0.00000 0.00000 0.00026 0.00026 1.05100 D29 3.14132 0.00001 0.00000 0.00007 0.00007 3.14139 D30 -0.65551 0.00000 0.00000 0.00036 0.00036 -0.65515 D31 0.76313 0.00002 0.00000 0.00042 0.00042 0.76355 D32 -2.02345 0.00001 0.00000 -0.00021 -0.00021 -2.02366 D33 -0.62525 -0.00001 0.00000 -0.00020 -0.00020 -0.62545 D34 2.87135 -0.00002 0.00000 -0.00083 -0.00083 2.87052 D35 3.10271 0.00001 0.00000 -0.00017 -0.00017 3.10254 D36 0.31612 0.00000 0.00000 -0.00079 -0.00079 0.31533 D37 -0.76281 -0.00001 0.00000 -0.00034 -0.00034 -0.76315 D38 0.62513 -0.00002 0.00000 -0.00073 -0.00073 0.62440 D39 -3.10300 0.00002 0.00000 0.00060 0.00060 -3.10240 D40 2.02379 0.00000 0.00000 0.00033 0.00033 2.02411 D41 -2.87146 -0.00001 0.00000 -0.00006 -0.00006 -2.87153 D42 -0.31640 0.00003 0.00000 0.00126 0.00126 -0.31513 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002230 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-1.667208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273698 0.802460 0.457751 2 6 0 -0.631922 1.054738 -0.748449 3 6 0 -0.215154 0.005877 -1.558472 4 6 0 0.214947 -0.006482 1.558698 5 6 0 0.631888 -1.055099 0.748131 6 6 0 1.273942 -0.801804 -0.457508 7 1 0 -1.553692 1.631960 1.083284 8 1 0 -0.173817 2.018031 -0.888725 9 1 0 0.174005 -2.018634 0.887501 10 1 0 1.941460 0.037274 -0.523428 11 1 0 1.554375 -1.630263 -1.084214 12 1 0 -1.941717 -0.036161 0.524817 13 1 0 0.311620 0.227836 -2.470056 14 1 0 -0.820210 -0.880138 -1.611709 15 1 0 0.820281 0.879337 1.613020 16 1 0 -0.312262 -0.228987 2.469894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389402 0.000000 3 C 2.412512 1.389224 0.000000 4 C 2.020528 2.676994 3.146727 0.000000 5 C 2.676958 2.878954 2.676484 1.389409 0.000000 6 C 3.146717 2.676510 2.020365 2.412280 1.389229 7 H 1.075992 2.130279 3.378566 2.457354 3.479852 8 H 2.121403 1.075859 2.121093 3.199949 3.573876 9 H 3.199859 3.573718 3.198886 2.121541 1.075862 10 H 3.447530 2.776358 2.392339 2.705183 2.127234 11 H 4.036557 3.478772 2.456238 3.378715 2.130560 12 H 1.074259 2.127635 2.706083 2.391859 2.776967 13 H 3.378680 2.130251 1.075984 4.036721 3.479256 14 H 2.705448 2.127067 1.074220 3.447652 2.776336 15 H 2.392761 2.777803 3.448684 1.074270 2.127338 16 H 2.457023 3.479635 4.036375 1.075981 2.130340 6 7 8 9 10 6 C 0.000000 7 H 4.036429 0.000000 8 H 3.198972 2.437607 0.000000 9 H 2.121222 4.043526 4.423870 0.000000 10 H 1.074234 4.164209 2.920829 3.056366 0.000000 11 H 1.075987 5.000022 4.041647 2.438014 1.801387 12 H 3.448425 1.801409 3.056678 2.921989 4.022845 13 H 2.456944 4.251727 2.437428 4.042122 2.545988 14 H 2.392444 3.756544 3.056128 2.920733 3.106899 15 H 2.705388 2.546136 2.922941 3.056515 2.555489 16 H 3.378438 2.631911 4.043338 2.437880 3.756346 11 12 13 14 15 11 H 0.000000 12 H 4.165669 0.000000 13 H 2.630119 3.757192 0.000000 14 H 2.545503 2.556329 1.801501 0.000000 15 H 3.756601 3.106599 4.165897 4.023163 0.000000 16 H 4.252010 2.544725 5.000102 4.164311 1.801463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976414 -1.206933 -0.256411 2 6 0 -1.412448 -0.000653 0.277630 3 6 0 -0.977628 1.205579 -0.257047 4 6 0 0.977922 -1.205636 0.256528 5 6 0 1.412400 0.001045 -0.277894 6 6 0 0.976217 1.206644 0.257116 7 1 0 -1.299647 -2.126501 0.199300 8 1 0 -1.804238 -0.000416 1.279615 9 1 0 1.803970 0.001744 -1.279968 10 1 0 0.821789 1.277773 1.317810 11 1 0 1.298439 2.127041 -0.197625 12 1 0 -0.821928 -1.279391 -1.317032 13 1 0 -1.301779 2.125225 0.197837 14 1 0 -0.823412 1.276938 -1.317742 15 1 0 0.824578 -1.277714 1.317351 16 1 0 1.301938 -2.124968 -0.199078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903698 4.0339179 2.4717027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7580033936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000016 0.000650 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322233 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094647 -0.000021596 -0.000040329 2 6 -0.000040386 0.000032908 0.000070265 3 6 -0.000055529 0.000015997 0.000022235 4 6 0.000033315 -0.000061274 -0.000070913 5 6 0.000011687 0.000031540 0.000056563 6 6 -0.000021147 0.000014726 -0.000059776 7 1 0.000008840 0.000008432 -0.000006299 8 1 -0.000019629 0.000008315 0.000022753 9 1 -0.000014099 0.000022868 0.000009781 10 1 0.000001756 0.000009205 0.000000919 11 1 0.000013636 -0.000047604 0.000075776 12 1 -0.000003080 0.000019542 -0.000056068 13 1 -0.000005852 0.000018301 -0.000000212 14 1 0.000021610 -0.000036274 -0.000011325 15 1 -0.000033192 0.000002736 -0.000021058 16 1 0.000007424 -0.000017821 0.000007689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094647 RMS 0.000035077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143463 RMS 0.000028415 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12525 0.00508 0.00921 0.01483 0.01936 Eigenvalues --- 0.02234 0.02365 0.02514 0.02899 0.03279 Eigenvalues --- 0.03547 0.04692 0.05379 0.05675 0.07113 Eigenvalues --- 0.08273 0.08996 0.09853 0.10984 0.11872 Eigenvalues --- 0.12432 0.12526 0.14802 0.15125 0.15265 Eigenvalues --- 0.16782 0.20159 0.30853 0.36034 0.36045 Eigenvalues --- 0.36056 0.36059 0.36062 0.36067 0.36078 Eigenvalues --- 0.36181 0.36369 0.36445 0.44727 0.46201 Eigenvalues --- 0.47465 0.517771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D20 D3 A25 D17 1 0.24636 -0.24414 -0.22628 0.22105 -0.21322 A1 D4 A16 D39 D1 1 -0.20597 -0.19585 -0.19181 -0.17186 -0.16851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03252 -0.12158 -0.00005 -0.12525 2 R2 -0.65879 0.06602 -0.00002 0.00508 3 R3 0.00171 -0.00269 -0.00001 0.00921 4 R4 0.00142 -0.00914 0.00002 0.01483 5 R5 -0.03254 0.14175 0.00000 0.01936 6 R6 0.00000 -0.00002 0.00000 0.02234 7 R7 0.65879 -0.08411 -0.00001 0.02365 8 R8 -0.00172 0.00260 0.00004 0.02514 9 R9 -0.00143 0.01172 0.00003 0.02899 10 R10 -0.03254 -0.13543 -0.00002 0.03279 11 R11 -0.00142 -0.00533 0.00003 0.03547 12 R12 -0.00171 -0.00348 -0.00001 0.04692 13 R13 0.03255 0.15139 0.00002 0.05379 14 R14 0.00000 -0.00220 -0.00001 0.05675 15 R15 0.00143 0.00472 0.00000 0.07113 16 R16 0.00172 0.00636 -0.00002 0.08273 17 A1 0.07330 -0.20597 0.00003 0.08996 18 A2 -0.00246 0.10340 -0.00003 0.09853 19 A3 -0.01447 0.04412 0.00001 0.10984 20 A4 -0.01707 0.00900 -0.00003 0.11872 21 A5 0.00892 -0.06573 0.00001 0.12432 22 A6 -0.01564 0.02278 0.00003 0.12526 23 A7 0.00002 -0.02206 0.00003 0.14802 24 A8 0.00845 0.00468 -0.00002 0.15125 25 A9 -0.00847 0.00719 0.00001 0.15265 26 A10 -0.07331 0.24636 0.00000 0.16782 27 A11 0.00246 -0.03542 0.00009 0.20159 28 A12 0.01444 -0.04809 -0.00001 0.30853 29 A13 0.01709 0.03031 0.00000 0.36034 30 A14 -0.00893 0.02712 -0.00001 0.36045 31 A15 0.01567 -0.08081 0.00001 0.36056 32 A16 -0.07333 -0.19181 0.00000 0.36059 33 A17 -0.00896 -0.09191 0.00000 0.36062 34 A18 0.01709 0.07219 0.00000 0.36067 35 A19 0.01448 -0.01681 -0.00001 0.36078 36 A20 0.00248 0.13385 -0.00002 0.36181 37 A21 0.01565 0.00868 0.00001 0.36369 38 A22 -0.00002 -0.02850 -0.00002 0.36445 39 A23 -0.00844 0.01934 -0.00008 0.44727 40 A24 0.00845 0.01253 -0.00020 0.46201 41 A25 0.07333 0.22105 0.00003 0.47465 42 A26 0.00891 0.04969 -0.00003 0.51777 43 A27 -0.01714 -0.02652 0.000001000.00000 44 A28 -0.01441 0.01987 0.000001000.00000 45 A29 -0.00244 -0.12075 0.000001000.00000 46 A30 -0.01567 -0.02909 0.000001000.00000 47 D1 0.06171 -0.16851 0.000001000.00000 48 D2 0.06337 -0.13808 0.000001000.00000 49 D3 0.05397 -0.22628 0.000001000.00000 50 D4 0.05563 -0.19585 0.000001000.00000 51 D5 -0.01088 0.09350 0.000001000.00000 52 D6 -0.00922 0.12392 0.000001000.00000 53 D7 -0.00001 -0.11293 0.000001000.00000 54 D8 0.03925 -0.05576 0.000001000.00000 55 D9 0.08785 -0.04639 0.000001000.00000 56 D10 -0.08780 -0.04332 0.000001000.00000 57 D11 -0.04854 0.01385 0.000001000.00000 58 D12 0.00006 0.02322 0.000001000.00000 59 D13 -0.03926 0.02823 0.000001000.00000 60 D14 0.00000 0.08539 0.000001000.00000 61 D15 0.04860 0.09477 0.000001000.00000 62 D16 0.06169 -0.12520 0.000001000.00000 63 D17 0.05397 -0.21322 0.000001000.00000 64 D18 -0.01086 0.11434 0.000001000.00000 65 D19 0.06339 -0.15612 0.000001000.00000 66 D20 0.05566 -0.24414 0.000001000.00000 67 D21 -0.00916 0.08342 0.000001000.00000 68 D22 0.00003 -0.13773 0.000001000.00000 69 D23 0.03927 -0.05593 0.000001000.00000 70 D24 0.08781 -0.10464 0.000001000.00000 71 D25 -0.08784 0.07162 0.000001000.00000 72 D26 -0.04860 0.15341 0.000001000.00000 73 D27 -0.00006 0.10470 0.000001000.00000 74 D28 -0.03923 -0.00822 0.000001000.00000 75 D29 0.00001 0.07357 0.000001000.00000 76 D30 0.04855 0.02486 0.000001000.00000 77 D31 -0.06173 -0.14300 0.000001000.00000 78 D32 -0.06339 -0.15638 0.000001000.00000 79 D33 0.01086 0.09950 0.000001000.00000 80 D34 0.00920 0.08612 0.000001000.00000 81 D35 -0.05398 -0.13354 0.000001000.00000 82 D36 -0.05564 -0.14692 0.000001000.00000 83 D37 -0.06171 -0.12645 0.000001000.00000 84 D38 0.01086 0.07630 0.000001000.00000 85 D39 -0.05400 -0.17186 0.000001000.00000 86 D40 -0.06341 -0.11172 0.000001000.00000 87 D41 0.00916 0.09104 0.000001000.00000 88 D42 -0.05570 -0.15713 0.000001000.00000 RFO step: Lambda0=1.951329000D-08 Lambda=-4.94945043D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060182 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62559 -0.00014 0.00000 -0.00020 -0.00020 2.62539 R2 5.94643 0.00002 0.00000 -0.00012 -0.00012 5.94631 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03003 R5 2.62525 -0.00001 0.00000 0.00006 0.00006 2.62531 R6 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R7 5.94645 0.00001 0.00000 -0.00019 -0.00019 5.94626 R8 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R9 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R10 2.62560 -0.00010 0.00000 -0.00020 -0.00020 2.62540 R11 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R12 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R13 2.62526 -0.00003 0.00000 0.00010 0.00010 2.62536 R14 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R15 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 A1 1.00758 0.00008 0.00000 0.00019 0.00019 1.00777 A2 2.07707 -0.00006 0.00000 0.00003 0.00003 2.07709 A3 2.07508 -0.00001 0.00000 -0.00029 -0.00029 2.07479 A4 2.45404 -0.00001 0.00000 0.00015 0.00015 2.45419 A5 1.69473 -0.00002 0.00000 -0.00023 -0.00023 1.69450 A6 1.98636 0.00003 0.00000 0.00011 0.00011 1.98647 A7 2.10329 0.00001 0.00000 -0.00013 -0.00013 2.10315 A8 2.06287 -0.00003 0.00000 -0.00005 -0.00005 2.06282 A9 2.06262 0.00003 0.00000 0.00017 0.00017 2.06279 A10 1.00791 0.00000 0.00000 -0.00016 -0.00016 1.00775 A11 2.07729 -0.00002 0.00000 -0.00024 -0.00024 2.07706 A12 2.07446 0.00003 0.00000 0.00024 0.00024 2.07471 A13 2.45458 0.00001 0.00000 -0.00023 -0.00023 2.45436 A14 1.69395 0.00000 0.00000 0.00048 0.00048 1.69442 A15 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A16 1.00755 0.00007 0.00000 0.00028 0.00028 1.00783 A17 1.69499 -0.00003 0.00000 -0.00076 -0.00076 1.69423 A18 2.45394 -0.00001 0.00000 0.00052 0.00052 2.45445 A19 2.07457 0.00002 0.00000 0.00000 0.00000 2.07457 A20 2.07717 -0.00005 0.00000 0.00006 0.00006 2.07723 A21 1.98645 0.00002 0.00000 0.00004 0.00004 1.98650 A22 2.10293 0.00002 0.00000 0.00014 0.00014 2.10307 A23 2.06308 -0.00004 0.00000 -0.00020 -0.00020 2.06287 A24 2.06282 0.00002 0.00000 -0.00001 -0.00001 2.06281 A25 1.00789 0.00000 0.00000 -0.00010 -0.00010 1.00779 A26 1.69383 -0.00002 0.00000 0.00052 0.00052 1.69434 A27 2.45429 0.00003 0.00000 0.00012 0.00012 2.45441 A28 2.07471 -0.00001 0.00000 0.00005 0.00005 2.07476 A29 2.07778 -0.00001 0.00000 -0.00069 -0.00069 2.07709 A30 1.98637 0.00001 0.00000 0.00010 0.00010 1.98646 D1 0.76335 0.00000 0.00000 -0.00019 -0.00019 0.76316 D2 -2.02365 0.00000 0.00000 -0.00019 -0.00019 -2.02384 D3 3.10250 0.00002 0.00000 0.00001 0.00001 3.10251 D4 0.31549 0.00002 0.00000 0.00001 0.00001 0.31551 D5 -0.62495 -0.00002 0.00000 -0.00022 -0.00022 -0.62517 D6 2.87123 -0.00003 0.00000 -0.00022 -0.00022 2.87101 D7 -3.14066 0.00000 0.00000 -0.00095 -0.00095 3.14158 D8 1.05128 0.00000 0.00000 -0.00069 -0.00069 1.05059 D9 -1.43328 -0.00003 0.00000 -0.00226 -0.00226 -1.43553 D10 1.43656 -0.00001 0.00000 -0.00114 -0.00114 1.43542 D11 -0.65468 0.00000 0.00000 -0.00089 -0.00089 -0.65557 D12 -3.13924 -0.00003 0.00000 -0.00245 -0.00245 3.14149 D13 -1.04950 -0.00001 0.00000 -0.00118 -0.00118 -1.05068 D14 -3.14074 -0.00001 0.00000 -0.00093 -0.00093 3.14151 D15 0.65788 -0.00004 0.00000 -0.00250 -0.00250 0.65539 D16 -0.76294 0.00002 0.00000 -0.00022 -0.00022 -0.76317 D17 -3.10271 0.00001 0.00000 -0.00001 -0.00001 -3.10272 D18 0.62496 0.00000 0.00000 0.00014 0.00014 0.62510 D19 2.02411 0.00001 0.00000 -0.00027 -0.00027 2.02384 D20 -0.31566 0.00000 0.00000 -0.00006 -0.00006 -0.31572 D21 -2.87117 -0.00001 0.00000 0.00009 0.00009 -2.87108 D22 -3.14131 0.00001 0.00000 -0.00031 -0.00031 3.14156 D23 -1.05092 0.00003 0.00000 0.00012 0.00012 -1.05081 D24 1.43572 0.00001 0.00000 -0.00049 -0.00049 1.43523 D25 -1.43486 -0.00001 0.00000 -0.00077 -0.00077 -1.43563 D26 0.65553 0.00001 0.00000 -0.00034 -0.00034 0.65519 D27 -3.14101 -0.00001 0.00000 -0.00095 -0.00095 3.14123 D28 1.05100 -0.00002 0.00000 -0.00033 -0.00033 1.05068 D29 3.14139 0.00000 0.00000 0.00011 0.00011 3.14150 D30 -0.65515 -0.00002 0.00000 -0.00050 -0.00050 -0.65565 D31 0.76355 0.00001 0.00000 -0.00044 -0.00044 0.76311 D32 -2.02366 0.00000 0.00000 -0.00020 -0.00020 -2.02386 D33 -0.62545 0.00001 0.00000 0.00040 0.00040 -0.62506 D34 2.87052 0.00000 0.00000 0.00064 0.00064 2.87116 D35 3.10254 0.00002 0.00000 0.00019 0.00019 3.10273 D36 0.31533 0.00002 0.00000 0.00044 0.00044 0.31576 D37 -0.76315 0.00003 0.00000 0.00004 0.00004 -0.76311 D38 0.62440 0.00001 0.00000 0.00064 0.00064 0.62503 D39 -3.10240 -0.00001 0.00000 -0.00033 -0.00033 -3.10272 D40 2.02411 0.00002 0.00000 -0.00025 -0.00025 2.02387 D41 -2.87153 0.00001 0.00000 0.00036 0.00036 -2.87117 D42 -0.31513 -0.00002 0.00000 -0.00061 -0.00061 -0.31574 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002096 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-2.377096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273776 0.802080 0.457751 2 6 0 -0.631979 1.054901 -0.748201 3 6 0 -0.215082 0.006271 -1.558513 4 6 0 0.215066 -0.006256 1.558547 5 6 0 0.631980 -1.054990 0.748300 6 6 0 1.273746 -0.802162 -0.457650 7 1 0 -1.553936 1.631275 1.083614 8 1 0 -0.173987 2.018314 -0.888000 9 1 0 0.174025 -2.018418 0.888107 10 1 0 1.941619 0.036609 -0.523996 11 1 0 1.554121 -1.631372 -1.083403 12 1 0 -1.941800 -0.036580 0.524066 13 1 0 0.311731 0.228771 -2.469952 14 1 0 -0.819994 -0.879831 -1.612322 15 1 0 0.820051 0.879820 1.612138 16 1 0 -0.311738 -0.228491 2.470047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 C 2.412358 1.389257 0.000000 4 C 2.020349 2.676682 3.146625 0.000000 5 C 2.676759 2.879019 2.676785 1.389302 0.000000 6 C 3.146652 2.676732 2.020414 2.412326 1.389280 7 H 1.075992 2.130201 3.378462 2.456917 3.479467 8 H 2.121275 1.075855 2.121224 3.199349 3.573830 9 H 3.199460 3.573855 3.199488 2.121314 1.075854 10 H 3.447976 2.776796 2.392175 2.705514 2.127318 11 H 4.036564 3.479578 2.457170 3.378457 2.130187 12 H 1.074246 2.127352 2.705648 2.392309 2.777011 13 H 3.378456 2.130143 1.075992 4.036507 3.479620 14 H 2.705540 2.127262 1.074240 3.448028 2.776950 15 H 2.392231 2.776733 3.447843 1.074248 2.127223 16 H 2.457016 3.479478 4.036552 1.075985 2.130286 6 7 8 9 10 6 C 0.000000 7 H 4.036446 0.000000 8 H 3.199409 2.437483 0.000000 9 H 2.121255 4.042813 4.423898 0.000000 10 H 1.074241 4.164886 2.921548 3.056396 0.000000 11 H 1.075996 5.000085 4.042864 2.437482 1.801458 12 H 3.448133 1.801464 3.056417 2.921802 4.023026 13 H 2.457165 4.251537 2.437408 4.042942 2.545625 14 H 2.392289 3.756647 3.056339 2.921746 3.106578 15 H 2.705351 2.545553 2.921468 3.056363 2.555776 16 H 3.378500 2.631347 4.042720 2.437691 3.756619 11 12 13 14 15 11 H 0.000000 12 H 4.165188 0.000000 13 H 2.631765 3.756723 0.000000 14 H 2.545780 2.556106 1.801480 0.000000 15 H 3.756446 3.106689 4.164819 4.022843 0.000000 16 H 4.251648 2.545737 5.000140 4.165130 1.801474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977114 -1.206096 -0.256790 2 6 0 -1.412447 0.000130 0.277670 3 6 0 -0.976929 1.206261 -0.256750 4 6 0 0.976871 -1.206248 0.256780 5 6 0 1.412498 -0.000129 -0.277700 6 6 0 0.977143 1.206078 0.256743 7 1 0 -1.300784 -2.125673 0.198595 8 1 0 -1.804148 0.000166 1.279685 9 1 0 1.804233 -0.000150 -1.279701 10 1 0 0.822891 1.277930 1.317421 11 1 0 1.301007 2.125663 -0.198497 12 1 0 -0.823034 -1.278024 -1.317492 13 1 0 -1.300634 2.125864 0.198558 14 1 0 -0.822799 1.278082 -1.317447 15 1 0 0.822681 -1.277846 1.317491 16 1 0 1.300454 -2.125985 -0.198326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906749 4.0338745 2.4717272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608794002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000016 0.000359 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322466 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020101 0.000002748 0.000003255 2 6 -0.000002543 0.000006333 0.000013049 3 6 -0.000023097 0.000001943 -0.000009108 4 6 0.000015351 0.000001448 -0.000025922 5 6 -0.000014647 0.000010031 -0.000007221 6 6 0.000008010 -0.000007739 0.000014588 7 1 -0.000007117 0.000006570 -0.000009925 8 1 -0.000004883 -0.000000325 0.000002411 9 1 0.000004725 0.000001997 0.000005605 10 1 0.000001158 -0.000000743 0.000005956 11 1 -0.000007480 0.000000402 -0.000000253 12 1 0.000007911 -0.000002443 -0.000003512 13 1 0.000005274 -0.000002654 0.000002297 14 1 0.000004578 -0.000005006 0.000000828 15 1 -0.000008577 0.000002072 0.000007192 16 1 0.000001235 -0.000014634 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025922 RMS 0.000008851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021027 RMS 0.000005893 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12449 0.00703 0.00967 0.01515 0.01835 Eigenvalues --- 0.02214 0.02405 0.02546 0.02956 0.03243 Eigenvalues --- 0.03560 0.04678 0.05380 0.05622 0.06902 Eigenvalues --- 0.07901 0.08897 0.09764 0.10909 0.11880 Eigenvalues --- 0.12426 0.12498 0.14808 0.15112 0.15234 Eigenvalues --- 0.16750 0.20504 0.30930 0.36034 0.36048 Eigenvalues --- 0.36058 0.36060 0.36062 0.36068 0.36078 Eigenvalues --- 0.36196 0.36369 0.36455 0.44786 0.47086 Eigenvalues --- 0.47532 0.518251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D20 A10 A25 D17 D3 1 0.25187 -0.25050 -0.23125 0.21823 0.21294 A1 A16 D4 D39 D1 1 0.19789 0.18981 0.18307 0.17651 0.16530 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03254 0.14787 0.00002 -0.12449 2 R2 -0.65880 -0.05001 0.00000 0.00703 3 R3 0.00171 0.00232 0.00001 0.00967 4 R4 0.00142 0.01314 0.00000 0.01515 5 R5 -0.03254 -0.14749 0.00001 0.01835 6 R6 0.00000 0.00070 0.00000 0.02214 7 R7 0.65879 0.05572 0.00000 0.02405 8 R8 -0.00172 -0.00287 0.00000 0.02546 9 R9 -0.00143 -0.01519 0.00000 0.02956 10 R10 -0.03254 0.15435 0.00000 0.03243 11 R11 -0.00142 0.00887 0.00000 0.03560 12 R12 -0.00171 0.00275 0.00001 0.04678 13 R13 0.03254 -0.15464 0.00000 0.05380 14 R14 0.00000 0.00481 0.00000 0.05622 15 R15 0.00143 -0.00569 0.00001 0.06902 16 R16 0.00172 -0.00623 -0.00002 0.07901 17 A1 0.07332 0.19789 0.00000 0.08897 18 A2 -0.00248 -0.08800 -0.00001 0.09764 19 A3 -0.01447 -0.04093 0.00000 0.10909 20 A4 -0.01708 -0.01199 -0.00001 0.11880 21 A5 0.00893 0.06947 0.00000 0.12426 22 A6 -0.01565 -0.03264 -0.00001 0.12498 23 A7 0.00000 0.01946 0.00001 0.14808 24 A8 0.00846 0.00500 0.00000 0.15112 25 A9 -0.00846 -0.01402 0.00000 0.15234 26 A10 -0.07333 -0.25050 0.00000 0.16750 27 A11 0.00248 0.04103 0.00001 0.20504 28 A12 0.01445 0.03797 0.00000 0.30930 29 A13 0.01708 -0.03990 0.00000 0.36034 30 A14 -0.00893 -0.01875 0.00000 0.36048 31 A15 0.01566 0.08367 0.00000 0.36058 32 A16 -0.07332 0.18981 0.00000 0.36060 33 A17 -0.00894 0.09718 0.00000 0.36062 34 A18 0.01708 -0.06943 0.00000 0.36068 35 A19 0.01446 0.01558 0.00000 0.36078 36 A20 0.00249 -0.13048 0.00000 0.36196 37 A21 0.01565 -0.01446 0.00000 0.36369 38 A22 0.00000 0.02573 -0.00001 0.36455 39 A23 -0.00846 -0.01293 -0.00001 0.44786 40 A24 0.00846 -0.01856 -0.00003 0.47086 41 A25 0.07332 -0.23125 -0.00002 0.47532 42 A26 0.00893 -0.04191 -0.00001 0.51825 43 A27 -0.01709 0.02045 0.000001000.00000 44 A28 -0.01444 -0.02044 0.000001000.00000 45 A29 -0.00247 0.12534 0.000001000.00000 46 A30 -0.01566 0.02872 0.000001000.00000 47 D1 0.06171 0.16530 0.000001000.00000 48 D2 0.06336 0.13543 0.000001000.00000 49 D3 0.05398 0.21294 0.000001000.00000 50 D4 0.05564 0.18307 0.000001000.00000 51 D5 -0.01088 -0.09384 0.000001000.00000 52 D6 -0.00922 -0.12371 0.000001000.00000 53 D7 0.00000 0.10220 0.000001000.00000 54 D8 0.03924 0.04877 0.000001000.00000 55 D9 0.08785 0.03425 0.000001000.00000 56 D10 -0.08780 0.01505 0.000001000.00000 57 D11 -0.04856 -0.03838 0.000001000.00000 58 D12 0.00005 -0.05289 0.000001000.00000 59 D13 -0.03925 -0.03579 0.000001000.00000 60 D14 -0.00001 -0.08922 0.000001000.00000 61 D15 0.04860 -0.10373 0.000001000.00000 62 D16 0.06170 0.11628 0.000001000.00000 63 D17 0.05396 0.21823 0.000001000.00000 64 D18 -0.01087 -0.10715 0.000001000.00000 65 D19 0.06340 0.14993 0.000001000.00000 66 D20 0.05566 0.25187 0.000001000.00000 67 D21 -0.00916 -0.07350 0.000001000.00000 68 D22 0.00000 0.12675 0.000001000.00000 69 D23 0.03926 0.04026 0.000001000.00000 70 D24 0.08781 0.09160 0.000001000.00000 71 D25 -0.08786 -0.07348 0.000001000.00000 72 D26 -0.04859 -0.15996 0.000001000.00000 73 D27 -0.00005 -0.10863 0.000001000.00000 74 D28 -0.03924 0.01411 0.000001000.00000 75 D29 0.00002 -0.07238 0.000001000.00000 76 D30 0.04857 -0.02104 0.000001000.00000 77 D31 -0.06170 0.14320 0.000001000.00000 78 D32 -0.06336 0.16520 0.000001000.00000 79 D33 0.01086 -0.10615 0.000001000.00000 80 D34 0.00921 -0.08415 0.000001000.00000 81 D35 -0.05399 0.13550 0.000001000.00000 82 D36 -0.05564 0.15751 0.000001000.00000 83 D37 -0.06170 0.12086 0.000001000.00000 84 D38 0.01087 -0.07768 0.000001000.00000 85 D39 -0.05396 0.17651 0.000001000.00000 86 D40 -0.06341 0.09998 0.000001000.00000 87 D41 0.00916 -0.09857 0.000001000.00000 88 D42 -0.05566 0.15562 0.000001000.00000 RFO step: Lambda0=2.161553089D-09 Lambda=-2.27609893D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009645 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 -0.00002 0.00000 -0.00008 -0.00008 2.62531 R2 5.94631 0.00000 0.00000 0.00008 0.00008 5.94639 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R5 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 5.94626 0.00000 0.00000 -0.00001 -0.00001 5.94625 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.62540 -0.00002 0.00000 -0.00008 -0.00008 2.62532 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 R13 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62533 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00777 0.00002 0.00000 0.00003 0.00003 1.00780 A2 2.07709 -0.00001 0.00000 -0.00005 -0.00005 2.07704 A3 2.07479 0.00000 0.00000 0.00002 0.00002 2.07481 A4 2.45419 0.00000 0.00000 0.00009 0.00009 2.45428 A5 1.69450 -0.00001 0.00000 -0.00011 -0.00011 1.69439 A6 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A7 2.10315 0.00000 0.00000 0.00003 0.00003 2.10319 A8 2.06282 -0.00001 0.00000 -0.00004 -0.00004 2.06278 A9 2.06279 0.00000 0.00000 0.00003 0.00003 2.06282 A10 1.00775 0.00000 0.00000 0.00007 0.00007 1.00782 A11 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A12 2.07471 0.00000 0.00000 0.00006 0.00006 2.07476 A13 2.45436 0.00000 0.00000 -0.00002 -0.00002 2.45434 A14 1.69442 0.00000 0.00000 -0.00004 -0.00004 1.69438 A15 1.98651 0.00000 0.00000 -0.00002 -0.00002 1.98649 A16 1.00783 0.00001 0.00000 -0.00003 -0.00003 1.00781 A17 1.69423 0.00000 0.00000 0.00002 0.00002 1.69425 A18 2.45445 -0.00001 0.00000 -0.00003 -0.00003 2.45443 A19 2.07457 0.00001 0.00000 0.00014 0.00014 2.07470 A20 2.07723 -0.00001 0.00000 -0.00010 -0.00010 2.07713 A21 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A22 2.10307 0.00000 0.00000 0.00000 0.00000 2.10306 A23 2.06287 -0.00001 0.00000 0.00001 0.00001 2.06288 A24 2.06281 0.00000 0.00000 0.00006 0.00006 2.06287 A25 1.00779 0.00000 0.00000 0.00000 0.00000 1.00779 A26 1.69434 0.00000 0.00000 0.00001 0.00001 1.69436 A27 2.45441 0.00000 0.00000 -0.00005 -0.00005 2.45436 A28 2.07476 0.00000 0.00000 -0.00005 -0.00005 2.07471 A29 2.07709 0.00000 0.00000 0.00002 0.00002 2.07711 A30 1.98646 0.00000 0.00000 0.00003 0.00003 1.98649 D1 0.76316 0.00000 0.00000 -0.00008 -0.00008 0.76307 D2 -2.02384 0.00000 0.00000 -0.00015 -0.00015 -2.02400 D3 3.10251 0.00001 0.00000 0.00004 0.00004 3.10255 D4 0.31551 0.00001 0.00000 -0.00002 -0.00002 0.31548 D5 -0.62517 0.00000 0.00000 0.00007 0.00007 -0.62511 D6 2.87101 0.00000 0.00000 0.00000 0.00000 2.87101 D7 3.14158 0.00000 0.00000 0.00008 0.00008 -3.14152 D8 1.05059 0.00000 0.00000 0.00015 0.00015 1.05074 D9 -1.43553 0.00000 0.00000 0.00014 0.00014 -1.43540 D10 1.43542 0.00000 0.00000 0.00018 0.00018 1.43560 D11 -0.65557 0.00000 0.00000 0.00025 0.00025 -0.65532 D12 3.14149 0.00000 0.00000 0.00024 0.00024 -3.14146 D13 -1.05068 0.00000 0.00000 0.00018 0.00018 -1.05050 D14 3.14151 0.00000 0.00000 0.00025 0.00025 -3.14142 D15 0.65539 0.00000 0.00000 0.00023 0.00023 0.65562 D16 -0.76317 0.00001 0.00000 0.00004 0.00004 -0.76313 D17 -3.10272 0.00000 0.00000 0.00005 0.00005 -3.10267 D18 0.62510 0.00000 0.00000 -0.00002 -0.00002 0.62509 D19 2.02384 0.00001 0.00000 0.00009 0.00009 2.02393 D20 -0.31572 0.00000 0.00000 0.00011 0.00011 -0.31561 D21 -2.87108 0.00000 0.00000 0.00004 0.00004 -2.87104 D22 3.14156 0.00000 0.00000 -0.00013 -0.00013 3.14143 D23 -1.05081 0.00001 0.00000 0.00002 0.00002 -1.05078 D24 1.43523 0.00001 0.00000 0.00005 0.00005 1.43528 D25 -1.43563 0.00000 0.00000 -0.00004 -0.00004 -1.43568 D26 0.65519 0.00000 0.00000 0.00011 0.00011 0.65530 D27 3.14123 0.00000 0.00000 0.00014 0.00014 3.14137 D28 1.05068 -0.00001 0.00000 -0.00021 -0.00021 1.05046 D29 3.14150 0.00000 0.00000 -0.00006 -0.00006 3.14144 D30 -0.65565 0.00000 0.00000 -0.00003 -0.00003 -0.65568 D31 0.76311 0.00001 0.00000 0.00006 0.00006 0.76316 D32 -2.02386 0.00000 0.00000 -0.00017 -0.00017 -2.02404 D33 -0.62506 0.00000 0.00000 0.00014 0.00014 -0.62491 D34 2.87116 0.00000 0.00000 -0.00009 -0.00009 2.87107 D35 3.10273 0.00000 0.00000 0.00006 0.00006 3.10279 D36 0.31576 0.00000 0.00000 -0.00018 -0.00018 0.31559 D37 -0.76311 0.00000 0.00000 -0.00008 -0.00008 -0.76319 D38 0.62503 0.00000 0.00000 -0.00002 -0.00002 0.62501 D39 -3.10272 0.00000 0.00000 -0.00002 -0.00002 -3.10274 D40 2.02387 0.00000 0.00000 0.00014 0.00014 2.02401 D41 -2.87117 0.00000 0.00000 0.00020 0.00020 -2.87097 D42 -0.31574 0.00001 0.00000 0.00021 0.00021 -0.31554 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.029966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1467 5.9364 1.5529 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.509 1.3163 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5529 5.9364 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5089 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3163 1.509 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 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) 57.7412 29.3672 111.3442 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0088 121.8784 109.969 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8766 121.8442 109.973 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6149 145.9831 108.3463 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0879 95.2619 109.4098 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8166 116.2772 107.7118 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5018 124.8085 124.8054 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1908 119.6696 115.5072 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1893 115.514 119.6798 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7399 111.3512 29.3627 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0066 109.9778 121.8776 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.872 109.9743 121.8296 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6243 108.3392 145.9832 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0834 109.402 95.2545 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8185 107.7093 116.2925 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7445 111.3442 29.3672 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0723 109.4098 95.2619 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6299 108.3463 145.9831 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8639 109.973 121.8442 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0166 109.969 121.8784 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8178 107.7119 116.2772 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.497 124.8054 124.8085 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1939 115.5072 119.6696 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1903 119.6798 115.514 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7422 29.3627 111.3512 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0788 95.2545 109.402 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6273 145.9832 108.3392 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8751 121.8296 109.9743 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0084 121.8776 109.9778 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.816 116.2925 107.7093 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7256 26.8329 114.6751 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9577 -152.0934 -64.3118 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7605 179.106 -125.2226 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0772 0.1797 55.7905 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8198 -1.0875 -6.7678 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4968 179.9861 174.2452 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0006 179.9874 179.9918 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1944 23.5461 58.2204 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.25 -135.1059 -58.9413 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2436 135.0596 58.9354 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5613 -21.3818 -62.836 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0058 179.9662 -179.9977 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1996 -23.5565 -58.2377 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0045 -179.9978 179.9909 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.551 21.3502 62.8292 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7263 -114.6742 -26.8453 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.773 125.2221 -179.1299 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8157 6.7644 1.0887 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9574 64.2921 152.1023 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0894 -55.8116 -0.1822 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5007 -174.2693 -179.9637 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9981 179.9918 179.9874 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2067 -58.2377 -23.5565 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2327 58.9354 135.0596 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2556 -58.9413 -135.1059 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5396 62.8292 21.3502 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.979 -179.9977 179.9662 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1994 58.2204 23.5461 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9946 179.9909 -179.9978 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.566 -62.836 -21.3818 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7228 114.6751 26.8329 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9587 -64.3118 -152.0934 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8131 -6.7678 -1.0875 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5054 174.2452 179.9861 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7734 -125.2226 179.106 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.092 55.7905 0.1797 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7231 -26.8453 -114.6742 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8119 1.0887 6.7644 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.773 -179.1299 125.2221 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9591 152.1023 64.2921 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5059 -179.9637 -174.2693 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0908 -0.1822 -55.8116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273776 0.802080 0.457751 2 6 0 -0.631979 1.054901 -0.748201 3 6 0 -0.215082 0.006271 -1.558513 4 6 0 0.215066 -0.006256 1.558547 5 6 0 0.631980 -1.054990 0.748300 6 6 0 1.273746 -0.802162 -0.457650 7 1 0 -1.553936 1.631275 1.083614 8 1 0 -0.173987 2.018314 -0.888000 9 1 0 0.174025 -2.018418 0.888107 10 1 0 1.941619 0.036609 -0.523996 11 1 0 1.554121 -1.631372 -1.083403 12 1 0 -1.941800 -0.036580 0.524066 13 1 0 0.311731 0.228771 -2.469952 14 1 0 -0.819994 -0.879831 -1.612322 15 1 0 0.820051 0.879820 1.612138 16 1 0 -0.311738 -0.228491 2.470047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 C 2.412358 1.389257 0.000000 4 C 2.020349 2.676682 3.146625 0.000000 5 C 2.676759 2.879019 2.676785 1.389302 0.000000 6 C 3.146652 2.676732 2.020414 2.412326 1.389280 7 H 1.075992 2.130201 3.378462 2.456917 3.479467 8 H 2.121275 1.075855 2.121224 3.199349 3.573830 9 H 3.199460 3.573855 3.199488 2.121314 1.075854 10 H 3.447976 2.776796 2.392175 2.705514 2.127318 11 H 4.036564 3.479578 2.457170 3.378457 2.130187 12 H 1.074246 2.127352 2.705648 2.392309 2.777011 13 H 3.378456 2.130143 1.075992 4.036507 3.479620 14 H 2.705540 2.127262 1.074240 3.448028 2.776950 15 H 2.392231 2.776733 3.447843 1.074248 2.127223 16 H 2.457016 3.479478 4.036552 1.075985 2.130286 6 7 8 9 10 6 C 0.000000 7 H 4.036446 0.000000 8 H 3.199409 2.437483 0.000000 9 H 2.121255 4.042813 4.423898 0.000000 10 H 1.074241 4.164886 2.921548 3.056396 0.000000 11 H 1.075996 5.000085 4.042864 2.437482 1.801458 12 H 3.448133 1.801464 3.056417 2.921802 4.023026 13 H 2.457165 4.251537 2.437408 4.042942 2.545625 14 H 2.392289 3.756647 3.056339 2.921746 3.106578 15 H 2.705351 2.545553 2.921468 3.056363 2.555776 16 H 3.378500 2.631347 4.042720 2.437691 3.756619 11 12 13 14 15 11 H 0.000000 12 H 4.165188 0.000000 13 H 2.631765 3.756723 0.000000 14 H 2.545780 2.556106 1.801480 0.000000 15 H 3.756446 3.106689 4.164819 4.022843 0.000000 16 H 4.251648 2.545737 5.000140 4.165130 1.801474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977114 -1.206096 -0.256790 2 6 0 -1.412447 0.000130 0.277670 3 6 0 -0.976929 1.206261 -0.256750 4 6 0 0.976871 -1.206248 0.256780 5 6 0 1.412498 -0.000129 -0.277700 6 6 0 0.977143 1.206078 0.256743 7 1 0 -1.300784 -2.125673 0.198595 8 1 0 -1.804148 0.000166 1.279685 9 1 0 1.804233 -0.000150 -1.279701 10 1 0 0.822891 1.277930 1.317421 11 1 0 1.301007 2.125663 -0.198497 12 1 0 -0.823034 -1.278024 -1.317492 13 1 0 -1.300634 2.125864 0.198558 14 1 0 -0.822799 1.278082 -1.317447 15 1 0 0.822681 -1.277846 1.317491 16 1 0 1.300454 -2.125985 -0.198326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906749 4.0338745 2.4717272 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88001 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12129 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28948 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61262 1.62740 1.67682 Alpha virt. eigenvalues -- 1.77716 1.95844 2.00063 2.28240 2.30814 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373162 0.438446 -0.112853 0.093339 -0.055814 -0.018450 2 C 0.438446 5.303760 0.438460 -0.055828 -0.052666 -0.055819 3 C -0.112853 0.438460 5.373176 -0.018450 -0.055810 0.093290 4 C 0.093339 -0.055828 -0.018450 5.373182 0.438429 -0.112862 5 C -0.055814 -0.052666 -0.055810 0.438429 5.303739 0.438485 6 C -0.018450 -0.055819 0.093290 -0.112862 0.438485 5.373153 7 H 0.387635 -0.044477 0.003386 -0.010559 0.001084 0.000187 8 H -0.042376 0.407690 -0.042384 0.000217 0.000010 0.000216 9 H 0.000217 0.000010 0.000216 -0.042371 0.407683 -0.042379 10 H 0.000461 -0.006389 -0.021010 0.000554 -0.049726 0.397081 11 H 0.000187 0.001083 -0.010547 0.003386 -0.044477 0.387643 12 H 0.397077 -0.049720 0.000554 -0.021001 -0.006386 0.000460 13 H 0.003386 -0.044483 0.387644 0.000187 0.001083 -0.010549 14 H 0.000554 -0.049734 0.397082 0.000461 -0.006387 -0.021002 15 H -0.021008 -0.006389 0.000461 0.397081 -0.049746 0.000554 16 H -0.010557 0.001083 0.000187 0.387640 -0.044460 0.003385 7 8 9 10 11 12 1 C 0.387635 -0.042376 0.000217 0.000461 0.000187 0.397077 2 C -0.044477 0.407690 0.000010 -0.006389 0.001083 -0.049720 3 C 0.003386 -0.042384 0.000216 -0.021010 -0.010547 0.000554 4 C -0.010559 0.000217 -0.042371 0.000554 0.003386 -0.021001 5 C 0.001084 0.000010 0.407683 -0.049726 -0.044477 -0.006386 6 C 0.000187 0.000216 -0.042379 0.397081 0.387643 0.000460 7 H 0.471762 -0.002378 -0.000016 -0.000011 0.000000 -0.024078 8 H -0.002378 0.468741 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468738 0.002274 -0.002378 0.000398 10 H -0.000011 0.000398 0.002274 0.474404 -0.024080 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024080 0.471754 -0.000011 12 H -0.024078 0.002274 0.000398 -0.000005 -0.000011 0.474390 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000398 0.000959 -0.000563 0.001855 15 H -0.000563 0.000398 0.002275 0.001856 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000554 -0.021008 -0.010557 2 C -0.044483 -0.049734 -0.006389 0.001083 3 C 0.387644 0.397082 0.000461 0.000187 4 C 0.000187 0.000461 0.397081 0.387640 5 C 0.001083 -0.006387 -0.049746 -0.044460 6 C -0.010549 -0.021002 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002275 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002376 10 H -0.000563 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000563 13 H 0.471758 -0.024076 -0.000011 0.000000 14 H -0.024076 0.474399 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474420 -0.024076 16 H 0.000000 -0.000011 -0.024076 0.471732 Mulliken charges: 1 1 C -0.433407 2 C -0.225030 3 C -0.433404 4 C -0.433404 5 C -0.225044 6 C -0.433394 7 H 0.218425 8 H 0.207326 9 H 0.207324 10 H 0.223838 11 H 0.218415 12 H 0.223838 13 H 0.218415 14 H 0.223837 15 H 0.223835 16 H 0.218428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017704 3 C 0.008848 4 C 0.008859 5 C -0.017719 6 C 0.008859 Electronic spatial extent (au): = 569.8760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6414 ZZ= -36.8766 XY= 0.0006 XZ= -2.0249 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3233 ZZ= 2.0882 XY= 0.0006 XZ= -2.0249 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0017 ZZZ= -0.0004 XYY= 0.0006 XXY= 0.0012 XXZ= -0.0005 XZZ= -0.0008 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6343 YYYY= -308.2119 ZZZZ= -86.4993 XXXY= 0.0039 XXXZ= -13.2329 YYYX= -0.0005 YYYZ= 0.0020 ZZZX= -2.6540 ZZZY= 0.0013 XXYY= -111.4790 XXZZ= -73.4612 YYZZ= -68.8269 XXYZ= 0.0003 YYXZ= -4.0246 ZZXY= 0.0007 N-N= 2.317608794002D+02 E-N=-1.001862453332D+03 KE= 2.312266462222D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RHF|3-21G|C6H10|JP1713|18-Jan-2016| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-1.273776493,0.8020799706,0.4577514665|C,- 0.6319792541,1.0549013647,-0.7482008353|C,-0.2150815995,0.0062714942,- 1.5585131847|C,0.2150660319,-0.0062555859,1.5585467028|C,0.6319803419, -1.0549902893,0.7483003251|C,1.2737456477,-0.8021621602,-0.4576496129| H,-1.5539364885,1.6312753968,1.0836137993|H,-0.1739872748,2.0183135991 ,-0.8880004121|H,0.1740253761,-2.0184180185,0.8881066268|H,1.941618880 8,0.036609316,-0.5239960812|H,1.5541214985,-1.6313720685,-1.0834028565 |H,-1.9418004996,-0.0365798743,0.5240661665|H,0.3117314239,0.228771358 2,-2.4699524258|H,-0.8199942621,-0.8798309809,-1.6123222491|H,0.820051 4671,0.8798200858,1.6121384565|H,-0.3117379864,-0.2284909878,2.4700468 341||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=4.551e-00 9|RMSF=8.851e-006|Dipole=-0.0000386,0.0000557,0.000037|Quadrupole=-1.3 5904,0.9357306,0.4233095,1.815537,-2.7276096,1.5589519|PG=C01 [X(C6H10 )]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 17:03:34 2016. 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: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.273776493,0.8020799706,0.4577514665 C,0,-0.6319792541,1.0549013647,-0.7482008353 C,0,-0.2150815995,0.0062714942,-1.5585131847 C,0,0.2150660319,-0.0062555859,1.5585467028 C,0,0.6319803419,-1.0549902893,0.7483003251 C,0,1.2737456477,-0.8021621602,-0.4576496129 H,0,-1.5539364885,1.6312753968,1.0836137993 H,0,-0.1739872748,2.0183135991,-0.8880004121 H,0,0.1740253761,-2.0184180185,0.8881066268 H,0,1.9416188808,0.036609316,-0.5239960812 H,0,1.5541214985,-1.6313720685,-1.0834028565 H,0,-1.9418004996,-0.0365798743,0.5240661665 H,0,0.3117314239,0.2287713582,-2.4699524258 H,0,-0.8199942621,-0.8798309809,-1.6123222491 H,0,0.8200514671,0.8798200858,1.6121384565 H,0,-0.3117379864,-0.2284909878,2.4700468341 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) 3.1467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 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) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 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) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0088 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8766 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6149 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0879 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8166 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5018 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1908 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1893 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7399 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0066 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.872 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6243 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0834 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8185 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7445 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0723 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6299 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8639 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0166 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8178 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.497 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1939 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1903 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7422 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0788 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6273 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8751 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0084 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7256 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9577 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7605 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0772 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8198 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4968 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9994 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1944 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.25 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2436 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5613 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9942 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1996 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9955 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.551 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7263 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.773 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8157 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9574 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0894 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5007 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9981 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2067 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2327 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2556 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5396 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.979 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1994 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9946 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.566 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7228 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9587 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8131 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5054 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7734 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.092 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7231 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8119 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.773 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9591 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5059 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0908 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 -1.273776 0.802080 0.457751 2 6 0 -0.631979 1.054901 -0.748201 3 6 0 -0.215082 0.006271 -1.558513 4 6 0 0.215066 -0.006256 1.558547 5 6 0 0.631980 -1.054990 0.748300 6 6 0 1.273746 -0.802162 -0.457650 7 1 0 -1.553936 1.631275 1.083614 8 1 0 -0.173987 2.018314 -0.888000 9 1 0 0.174025 -2.018418 0.888107 10 1 0 1.941619 0.036609 -0.523996 11 1 0 1.554121 -1.631372 -1.083403 12 1 0 -1.941800 -0.036580 0.524066 13 1 0 0.311731 0.228771 -2.469952 14 1 0 -0.819994 -0.879831 -1.612322 15 1 0 0.820051 0.879820 1.612138 16 1 0 -0.311738 -0.228491 2.470047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 C 2.412358 1.389257 0.000000 4 C 2.020349 2.676682 3.146625 0.000000 5 C 2.676759 2.879019 2.676785 1.389302 0.000000 6 C 3.146652 2.676732 2.020414 2.412326 1.389280 7 H 1.075992 2.130201 3.378462 2.456917 3.479467 8 H 2.121275 1.075855 2.121224 3.199349 3.573830 9 H 3.199460 3.573855 3.199488 2.121314 1.075854 10 H 3.447976 2.776796 2.392175 2.705514 2.127318 11 H 4.036564 3.479578 2.457170 3.378457 2.130187 12 H 1.074246 2.127352 2.705648 2.392309 2.777011 13 H 3.378456 2.130143 1.075992 4.036507 3.479620 14 H 2.705540 2.127262 1.074240 3.448028 2.776950 15 H 2.392231 2.776733 3.447843 1.074248 2.127223 16 H 2.457016 3.479478 4.036552 1.075985 2.130286 6 7 8 9 10 6 C 0.000000 7 H 4.036446 0.000000 8 H 3.199409 2.437483 0.000000 9 H 2.121255 4.042813 4.423898 0.000000 10 H 1.074241 4.164886 2.921548 3.056396 0.000000 11 H 1.075996 5.000085 4.042864 2.437482 1.801458 12 H 3.448133 1.801464 3.056417 2.921802 4.023026 13 H 2.457165 4.251537 2.437408 4.042942 2.545625 14 H 2.392289 3.756647 3.056339 2.921746 3.106578 15 H 2.705351 2.545553 2.921468 3.056363 2.555776 16 H 3.378500 2.631347 4.042720 2.437691 3.756619 11 12 13 14 15 11 H 0.000000 12 H 4.165188 0.000000 13 H 2.631765 3.756723 0.000000 14 H 2.545780 2.556106 1.801480 0.000000 15 H 3.756446 3.106689 4.164819 4.022843 0.000000 16 H 4.251648 2.545737 5.000140 4.165130 1.801474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977114 -1.206096 -0.256790 2 6 0 -1.412447 0.000130 0.277670 3 6 0 -0.976929 1.206261 -0.256750 4 6 0 0.976871 -1.206248 0.256780 5 6 0 1.412498 -0.000129 -0.277700 6 6 0 0.977143 1.206078 0.256743 7 1 0 -1.300784 -2.125673 0.198595 8 1 0 -1.804148 0.000166 1.279685 9 1 0 1.804233 -0.000150 -1.279701 10 1 0 0.822891 1.277930 1.317421 11 1 0 1.301007 2.125663 -0.198497 12 1 0 -0.823034 -1.278024 -1.317492 13 1 0 -1.300634 2.125864 0.198558 14 1 0 -0.822799 1.278082 -1.317447 15 1 0 0.822681 -1.277846 1.317491 16 1 0 1.300454 -2.125985 -0.198326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906749 4.0338745 2.4717272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608794002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\boat\boat_ts_QST2_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322466 A.U. after 1 cycles NFock= 1 Conv=0.53D-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 canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.27D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.77D-11 1.39D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-12 4.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.82D-14 7.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 298 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88001 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12129 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28948 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61262 1.62740 1.67682 Alpha virt. eigenvalues -- 1.77716 1.95844 2.00063 2.28240 2.30814 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373162 0.438446 -0.112853 0.093339 -0.055814 -0.018450 2 C 0.438446 5.303760 0.438460 -0.055828 -0.052666 -0.055819 3 C -0.112853 0.438460 5.373176 -0.018450 -0.055810 0.093290 4 C 0.093339 -0.055828 -0.018450 5.373182 0.438429 -0.112862 5 C -0.055814 -0.052666 -0.055810 0.438429 5.303739 0.438485 6 C -0.018450 -0.055819 0.093290 -0.112862 0.438485 5.373153 7 H 0.387635 -0.044477 0.003386 -0.010559 0.001084 0.000187 8 H -0.042376 0.407690 -0.042384 0.000217 0.000010 0.000216 9 H 0.000217 0.000010 0.000216 -0.042371 0.407683 -0.042379 10 H 0.000461 -0.006389 -0.021010 0.000554 -0.049726 0.397081 11 H 0.000187 0.001083 -0.010547 0.003386 -0.044477 0.387643 12 H 0.397077 -0.049720 0.000554 -0.021001 -0.006386 0.000460 13 H 0.003386 -0.044483 0.387644 0.000187 0.001083 -0.010549 14 H 0.000554 -0.049734 0.397082 0.000461 -0.006387 -0.021002 15 H -0.021008 -0.006389 0.000461 0.397081 -0.049746 0.000554 16 H -0.010557 0.001083 0.000187 0.387640 -0.044460 0.003385 7 8 9 10 11 12 1 C 0.387635 -0.042376 0.000217 0.000461 0.000187 0.397077 2 C -0.044477 0.407690 0.000010 -0.006389 0.001083 -0.049720 3 C 0.003386 -0.042384 0.000216 -0.021010 -0.010547 0.000554 4 C -0.010559 0.000217 -0.042371 0.000554 0.003386 -0.021001 5 C 0.001084 0.000010 0.407683 -0.049726 -0.044477 -0.006386 6 C 0.000187 0.000216 -0.042379 0.397081 0.387643 0.000460 7 H 0.471761 -0.002378 -0.000016 -0.000011 0.000000 -0.024078 8 H -0.002378 0.468741 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468738 0.002274 -0.002378 0.000398 10 H -0.000011 0.000398 0.002274 0.474404 -0.024080 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024080 0.471754 -0.000011 12 H -0.024078 0.002274 0.000398 -0.000005 -0.000011 0.474390 13 H -0.000062 -0.002379 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000398 0.000959 -0.000563 0.001855 15 H -0.000563 0.000398 0.002275 0.001856 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002376 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000554 -0.021008 -0.010557 2 C -0.044483 -0.049734 -0.006389 0.001083 3 C 0.387644 0.397082 0.000461 0.000187 4 C 0.000187 0.000461 0.397081 0.387640 5 C 0.001083 -0.006387 -0.049746 -0.044460 6 C -0.010549 -0.021002 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002379 0.002275 0.000398 -0.000016 9 H -0.000016 0.000398 0.002275 -0.002376 10 H -0.000563 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000563 13 H 0.471758 -0.024076 -0.000011 0.000000 14 H -0.024076 0.474399 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474420 -0.024076 16 H 0.000000 -0.000011 -0.024076 0.471732 Mulliken charges: 1 1 C -0.433407 2 C -0.225030 3 C -0.433404 4 C -0.433404 5 C -0.225044 6 C -0.433394 7 H 0.218425 8 H 0.207326 9 H 0.207324 10 H 0.223838 11 H 0.218415 12 H 0.223838 13 H 0.218415 14 H 0.223837 15 H 0.223835 16 H 0.218428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 2 C -0.017704 3 C 0.008848 4 C 0.008859 5 C -0.017719 6 C 0.008859 APT charges: 1 1 C 0.084205 2 C -0.212494 3 C 0.084216 4 C 0.084230 5 C -0.212507 6 C 0.084211 7 H 0.018027 8 H 0.027450 9 H 0.027460 10 H -0.009725 11 H 0.018036 12 H -0.009720 13 H 0.018029 14 H -0.009724 15 H -0.009739 16 H 0.018045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092512 2 C -0.185044 3 C 0.092521 4 C 0.092536 5 C -0.185046 6 C 0.092521 Electronic spatial extent (au): = 569.8760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6414 ZZ= -36.8766 XY= 0.0006 XZ= -2.0249 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3233 ZZ= 2.0882 XY= 0.0006 XZ= -2.0249 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0017 ZZZ= -0.0004 XYY= 0.0006 XXY= 0.0012 XXZ= -0.0005 XZZ= -0.0008 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6343 YYYY= -308.2119 ZZZZ= -86.4993 XXXY= 0.0039 XXXZ= -13.2329 YYYX= -0.0005 YYYZ= 0.0020 ZZZX= -2.6540 ZZZY= 0.0013 XXYY= -111.4790 XXZZ= -73.4612 YYZZ= -68.8269 XXYZ= 0.0003 YYXZ= -4.0246 ZZXY= 0.0007 N-N= 2.317608794002D+02 E-N=-1.001862453287D+03 KE= 2.312266462089D+02 Exact polarizability: 64.161 0.001 70.939 -5.803 0.001 49.765 Approx polarizability: 63.870 0.001 69.189 -7.399 0.001 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9234 -1.1541 -0.0006 0.0006 0.0007 2.2377 Low frequencies --- 3.2650 209.5738 396.0356 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0491993 2.5573541 0.4528578 Diagonal vibrational hyperpolarizability: -0.0017996 -0.0166775 0.0003497 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9234 209.5738 396.0356 Red. masses -- 9.8867 2.2189 6.7657 Frc consts -- 3.8970 0.0574 0.6252 IR Inten -- 5.8647 1.5759 0.0000 Raman Activ -- 0.0000 0.0000 16.9074 Depolar (P) -- 0.2122 0.6452 0.3843 Depolar (U) -- 0.3500 0.7844 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2193 422.0489 497.0930 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3570 0.0000 Raman Activ -- 17.2154 0.0000 3.8789 Depolar (P) -- 0.7500 0.4930 0.5422 Depolar (U) -- 0.8571 0.6604 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0939 574.8243 876.1994 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2926 0.0000 171.8566 Raman Activ -- 0.0000 36.2238 0.0020 Depolar (P) -- 0.6498 0.7495 0.7192 Depolar (U) -- 0.7877 0.8568 0.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.6787 905.2567 909.6495 Red. masses -- 1.3913 1.1816 1.1448 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0347 30.2094 0.0011 Raman Activ -- 9.7484 0.0000 0.7408 Depolar (P) -- 0.7221 0.7376 0.7500 Depolar (U) -- 0.8387 0.8490 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 5 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 11 1 0.30 0.02 0.15 0.42 -0.02 0.17 0.20 0.11 0.25 12 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 14 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 15 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1590 1087.1269 1097.1147 Red. masses -- 1.2973 1.9471 1.2734 Frc consts -- 0.7939 1.3558 0.9031 IR Inten -- 3.4763 0.0001 38.3806 Raman Activ -- 0.0000 36.4485 0.0001 Depolar (P) -- 0.2933 0.1281 0.1261 Depolar (U) -- 0.4535 0.2272 0.2239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 8 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 13 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 14 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 16 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4269 1135.3227 1137.3400 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7604 1.2930 0.7821 IR Inten -- 0.0000 4.3062 2.7766 Raman Activ -- 3.5607 0.0000 0.0000 Depolar (P) -- 0.7500 0.7358 0.6216 Depolar (U) -- 0.8571 0.8478 0.7666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 14 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.31 0.27 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9381 1222.0056 1247.3889 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9892 12.6181 7.7110 Depolar (P) -- 0.6649 0.0864 0.7500 Depolar (U) -- 0.7987 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1775 1367.8161 1391.5374 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2027 2.9411 0.0000 Raman Activ -- 0.0000 0.0000 23.8899 Depolar (P) -- 0.4726 0.6416 0.2108 Depolar (U) -- 0.6418 0.7817 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.8483 1414.3997 1575.1953 Red. masses -- 1.3656 1.9620 1.4007 Frc consts -- 1.6038 2.3126 2.0477 IR Inten -- 0.0000 1.1714 4.9067 Raman Activ -- 26.1134 0.0010 0.0000 Depolar (P) -- 0.7500 0.7486 0.6994 Depolar (U) -- 0.8571 0.8562 0.8231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9439 1677.6999 1679.4491 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3748 2.0325 IR Inten -- 0.0000 0.1987 11.5311 Raman Activ -- 18.3091 0.0003 0.0000 Depolar (P) -- 0.7500 0.7499 0.7491 Depolar (U) -- 0.8571 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 13 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 14 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6944 1731.9456 3299.1927 Red. masses -- 1.2185 2.5157 1.0604 Frc consts -- 2.0279 4.4460 6.8007 IR Inten -- 0.0000 0.0000 19.0201 Raman Activ -- 18.7525 3.3245 0.0084 Depolar (P) -- 0.7470 0.7500 0.7374 Depolar (U) -- 0.8552 0.8571 0.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.16 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 10 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 11 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 12 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 13 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 14 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 15 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 16 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.16 34 35 36 A A A Frequencies -- 3299.6794 3303.9862 3306.0425 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8396 6.8073 IR Inten -- 0.0033 0.0004 42.1390 Raman Activ -- 48.6567 148.8191 0.0013 Depolar (P) -- 0.7500 0.2694 0.1760 Depolar (U) -- 0.8571 0.4245 0.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 12 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 13 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8481 3319.4336 3372.4778 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0347 7.4692 IR Inten -- 26.5719 0.0001 6.2518 Raman Activ -- 0.0007 320.2681 0.0001 Depolar (P) -- 0.0969 0.1413 0.2112 Depolar (U) -- 0.1767 0.2475 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 9 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 13 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1073 3378.4651 3382.9830 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4994 IR Inten -- 0.0000 0.0000 43.2878 Raman Activ -- 124.8533 93.2628 0.0001 Depolar (P) -- 0.6434 0.7498 0.6760 Depolar (U) -- 0.7830 0.8570 0.8067 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.10 -0.29 0.14 0.09 0.27 -0.13 0.09 0.27 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 10 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 0.06 -0.03 -0.36 11 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 0.09 0.27 -0.13 12 1 -0.06 0.03 0.36 0.05 -0.03 -0.36 0.06 -0.03 -0.36 13 1 -0.09 0.27 0.13 -0.10 0.29 0.14 0.09 -0.27 -0.13 14 1 -0.06 -0.03 0.33 -0.06 -0.03 0.38 0.06 0.03 -0.36 15 1 0.06 0.03 -0.33 0.06 0.03 -0.38 0.06 0.03 -0.36 16 1 0.09 -0.27 -0.13 0.10 -0.29 -0.14 0.09 -0.27 -0.13 ------------------- - 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 -- 393.13200 447.39647 730.15389 X 0.99990 0.00006 -0.01382 Y -0.00006 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59067 4.03387 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.6 (Joules/Mol) 95.77190 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.81 603.16 607.23 715.21 (Kelvin) 759.81 827.04 1260.65 1261.34 1302.46 1308.78 1466.34 1564.13 1578.50 1593.34 1633.47 1636.38 1676.08 1758.19 1794.71 1823.18 1967.98 2002.11 2031.33 2035.00 2266.35 2310.59 2413.83 2416.35 2418.14 2491.88 4746.80 4747.50 4753.69 4756.65 4772.20 4775.92 4852.24 4860.34 4860.85 4867.35 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 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= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 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 0.813734D-57 -57.089517 -131.453472 Total V=0 0.129327D+14 13.111689 30.190779 Vib (Bot) 0.217028D-69 -69.663484 -160.406099 Vib (Bot) 1 0.947877D+00 -0.023248 -0.053531 Vib (Bot) 2 0.451353D+00 -0.345483 -0.795505 Vib (Bot) 3 0.419098D+00 -0.377684 -0.869650 Vib (Bot) 4 0.415388D+00 -0.381546 -0.878542 Vib (Bot) 5 0.331481D+00 -0.479542 -1.104186 Vib (Bot) 6 0.303379D+00 -0.518014 -1.192771 Vib (Bot) 7 0.266466D+00 -0.574358 -1.322508 Vib (V=0) 0.344923D+01 0.537722 1.238151 Vib (V=0) 1 0.157167D+01 0.196361 0.452137 Vib (V=0) 2 0.117359D+01 0.069515 0.160065 Vib (V=0) 3 0.115241D+01 0.061608 0.141858 Vib (V=0) 4 0.115004D+01 0.060712 0.139794 Vib (V=0) 5 0.109990D+01 0.041353 0.095219 Vib (V=0) 6 0.108484D+01 0.035366 0.081433 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108169 11.761994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020101 0.000002748 0.000003256 2 6 -0.000002546 0.000006333 0.000013048 3 6 -0.000023097 0.000001942 -0.000009106 4 6 0.000015352 0.000001446 -0.000025919 5 6 -0.000014649 0.000010032 -0.000007224 6 6 0.000008011 -0.000007741 0.000014590 7 1 -0.000007118 0.000006570 -0.000009925 8 1 -0.000004882 -0.000000324 0.000002411 9 1 0.000004725 0.000001999 0.000005604 10 1 0.000001158 -0.000000743 0.000005956 11 1 -0.000007480 0.000000402 -0.000000253 12 1 0.000007912 -0.000002442 -0.000003513 13 1 0.000005275 -0.000002654 0.000002296 14 1 0.000004578 -0.000005006 0.000000828 15 1 -0.000008578 0.000002072 0.000007192 16 1 0.000001236 -0.000014634 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025919 RMS 0.000008851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021027 RMS 0.000005893 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 --- -0.27705 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02690 0.02834 0.02950 Eigenvalues --- 0.03104 0.03643 0.03928 0.04884 0.05161 Eigenvalues --- 0.05728 0.07221 0.07924 0.08185 0.08290 Eigenvalues --- 0.08513 0.08843 0.09574 0.14240 0.14940 Eigenvalues --- 0.15547 0.16615 0.29218 0.38965 0.39051 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39646 Eigenvalues --- 0.39760 0.39761 0.39918 0.46499 0.47689 Eigenvalues --- 0.53286 0.59828 Eigenvectors required to have negative eigenvalues: A1 A16 A10 A25 R13 1 0.25436 0.25436 -0.25433 -0.25432 -0.24271 R10 R1 R5 A20 A29 1 0.24270 0.24270 -0.24269 -0.15541 0.15538 Angle between quadratic step and forces= 62.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009229 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 -0.00002 0.00000 -0.00005 -0.00005 2.62534 R2 5.94631 0.00000 0.00000 0.00003 0.00003 5.94634 R3 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.62531 0.00000 0.00000 0.00002 0.00002 2.62534 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 5.94626 0.00000 0.00000 0.00008 0.00008 5.94634 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R11 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 1.00777 0.00002 0.00000 0.00001 0.00001 1.00778 A2 2.07709 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A3 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A4 2.45419 0.00000 0.00000 0.00014 0.00014 2.45433 A5 1.69450 -0.00001 0.00000 -0.00013 -0.00013 1.69437 A6 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A7 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A8 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A9 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A10 1.00775 0.00000 0.00000 0.00003 0.00003 1.00778 A11 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A12 2.07471 0.00000 0.00000 0.00004 0.00004 2.07474 A13 2.45436 0.00000 0.00000 -0.00003 -0.00003 2.45433 A14 1.69442 0.00000 0.00000 -0.00005 -0.00005 1.69437 A15 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A16 1.00783 0.00001 0.00000 -0.00005 -0.00005 1.00778 A17 1.69423 0.00000 0.00000 0.00014 0.00014 1.69437 A18 2.45445 -0.00001 0.00000 -0.00012 -0.00012 2.45433 A19 2.07457 0.00001 0.00000 0.00018 0.00018 2.07474 A20 2.07723 -0.00001 0.00000 -0.00016 -0.00016 2.07707 A21 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A22 2.10307 0.00000 0.00000 0.00007 0.00007 2.10314 A23 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A24 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A25 1.00779 0.00000 0.00000 -0.00001 -0.00001 1.00778 A26 1.69434 0.00000 0.00000 0.00003 0.00003 1.69437 A27 2.45441 0.00000 0.00000 -0.00008 -0.00008 2.45433 A28 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A29 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A30 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 D1 0.76316 0.00000 0.00000 0.00000 0.00000 0.76316 D2 -2.02384 0.00000 0.00000 -0.00012 -0.00012 -2.02396 D3 3.10251 0.00001 0.00000 0.00018 0.00018 3.10268 D4 0.31551 0.00001 0.00000 0.00006 0.00006 0.31556 D5 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D6 2.87101 0.00000 0.00000 0.00002 0.00002 2.87103 D7 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D8 1.05059 0.00000 0.00000 0.00005 0.00005 1.05064 D9 -1.43553 0.00000 0.00000 0.00001 0.00001 -1.43552 D10 1.43542 0.00000 0.00000 0.00010 0.00010 1.43552 D11 -0.65557 0.00000 0.00000 0.00014 0.00014 -0.65543 D12 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D13 -1.05068 0.00000 0.00000 0.00004 0.00004 -1.05064 D14 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D15 0.65539 0.00000 0.00000 0.00004 0.00004 0.65543 D16 -0.76317 0.00001 0.00000 0.00001 0.00001 -0.76316 D17 -3.10272 0.00000 0.00000 0.00004 0.00004 -3.10268 D18 0.62510 0.00000 0.00000 -0.00007 -0.00007 0.62503 D19 2.02384 0.00001 0.00000 0.00012 0.00012 2.02396 D20 -0.31572 0.00000 0.00000 0.00015 0.00015 -0.31556 D21 -2.87108 0.00000 0.00000 0.00004 0.00004 -2.87103 D22 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 -1.05081 0.00001 0.00000 0.00017 0.00017 -1.05064 D24 1.43523 0.00001 0.00000 0.00029 0.00029 1.43552 D25 -1.43563 0.00000 0.00000 0.00011 0.00011 -1.43552 D26 0.65519 0.00000 0.00000 0.00024 0.00024 0.65543 D27 3.14123 0.00000 0.00000 0.00037 0.00037 -3.14159 D28 1.05068 -0.00001 0.00000 -0.00004 -0.00004 1.05064 D29 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D30 -0.65565 0.00000 0.00000 0.00022 0.00022 -0.65543 D31 0.76311 0.00001 0.00000 0.00005 0.00005 0.76316 D32 -2.02386 0.00000 0.00000 -0.00010 -0.00010 -2.02396 D33 -0.62506 0.00000 0.00000 0.00003 0.00003 -0.62503 D34 2.87116 0.00000 0.00000 -0.00013 -0.00013 2.87103 D35 3.10273 0.00000 0.00000 -0.00005 -0.00005 3.10268 D36 0.31576 0.00000 0.00000 -0.00020 -0.00020 0.31556 D37 -0.76311 0.00000 0.00000 -0.00005 -0.00005 -0.76316 D38 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D39 -3.10272 0.00000 0.00000 0.00004 0.00004 -3.10268 D40 2.02387 0.00000 0.00000 0.00009 0.00009 2.02396 D41 -2.87117 0.00000 0.00000 0.00014 0.00014 -2.87103 D42 -0.31574 0.00001 0.00000 0.00018 0.00018 -0.31556 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.198017D-08 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) 3.1467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -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) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -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) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7412 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0088 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8766 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6149 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0879 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8166 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5018 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1908 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1893 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7399 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0066 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.872 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6243 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0834 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8185 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7445 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0723 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6299 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8639 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0166 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8178 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.497 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1939 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1903 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7422 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0788 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6273 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8751 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0084 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7256 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9577 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7605 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0772 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8198 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4968 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9994 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1944 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.25 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2436 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5613 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9942 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1996 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9955 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.551 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7263 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.773 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8157 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9574 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0894 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5007 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0019 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2067 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2327 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2556 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5396 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.021 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1994 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -180.0054 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.566 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7228 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9587 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8131 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5054 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7734 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.092 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7231 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8119 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.773 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9591 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5059 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RHF|3-21G|C6H10|JP1713|18-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.273776493,0.8020799706,0.4577514665|C,-0.6 319792541,1.0549013647,-0.7482008353|C,-0.2150815995,0.0062714942,-1.5 585131847|C,0.2150660319,-0.0062555859,1.5585467028|C,0.6319803419,-1. 0549902893,0.7483003251|C,1.2737456477,-0.8021621602,-0.4576496129|H,- 1.5539364885,1.6312753968,1.0836137993|H,-0.1739872748,2.0183135991,-0 .8880004121|H,0.1740253761,-2.0184180185,0.8881066268|H,1.9416188808,0 .036609316,-0.5239960812|H,1.5541214985,-1.6313720685,-1.0834028565|H, -1.9418004996,-0.0365798743,0.5240661665|H,0.3117314239,0.2287713582,- 2.4699524258|H,-0.8199942621,-0.8798309809,-1.6123222491|H,0.820051467 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00801,0.00000774,-0.00001459,0.00000712,-0.00000657,0.00000993,0.00000 488,0.00000032,-0.00000241,-0.00000473,-0.00000200,-0.00000560,-0.0000 0116,0.00000074,-0.00000596,0.00000748,-0.00000040,0.00000025,-0.00000 791,0.00000244,0.00000351,-0.00000528,0.00000265,-0.00000230,-0.000004 58,0.00000501,-0.00000083,0.00000858,-0.00000207,-0.00000719,-0.000001 24,0.00001463,-0.00000076|||@ WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 17:03:44 2016.