Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.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 -1.08178 -2.70446 -0.63344 H -0.61218 -3.19757 0.19793 H -1.4888 -3.34088 -1.39597 C -1.15686 -1.3927 -0.71006 H -1.63549 -0.93467 -1.55911 C -0.59209 -0.43656 0.31152 H -0.17941 -0.94179 1.17822 H -1.32597 0.2807 0.66565 C 0.50284 0.25635 -0.54407 H 1.49659 0.11884 -0.13142 H 0.32259 1.32396 -0.62254 C 0.3076 -0.46595 -1.8544 H -0.64309 -0.30665 -2.33458 C 1.1931 -1.26484 -2.41106 H 2.15209 -1.44825 -1.96209 H 0.99882 -1.76664 -3.33982 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59209 -0.43656 0.31152 H -0.17941 -0.94179 1.17822 H -1.32597 0.2807 0.66565 C -1.15686 -1.3927 -0.71006 H -1.63549 -0.93467 -1.55911 C -1.08178 -2.70446 -0.63344 H -0.61218 -3.19757 0.19793 H -1.4888 -3.34088 -1.39597 C 1.1931 -1.26484 -2.41106 H 2.15209 -1.44825 -1.96209 H 0.99882 -1.76664 -3.33982 C 0.3076 -0.46595 -1.8544 H -0.64309 -0.30665 -2.33458 C 0.50284 0.25635 -0.54407 H 1.49659 0.11884 -0.13142 H 0.32259 1.32396 -0.62254 Iteration 1 RMS(Cart)= 0.07964171 RMS(Int)= 1.14222337 Iteration 2 RMS(Cart)= 0.06025569 RMS(Int)= 1.12922123 Iteration 3 RMS(Cart)= 0.05920349 RMS(Int)= 1.12080906 Iteration 4 RMS(Cart)= 0.05698805 RMS(Int)= 1.11535354 Iteration 5 RMS(Cart)= 0.04651684 RMS(Int)= 1.11174450 Iteration 6 RMS(Cart)= 0.04085365 RMS(Int)= 1.10943413 Iteration 7 RMS(Cart)= 0.03708211 RMS(Int)= 1.10816208 Iteration 8 RMS(Cart)= 0.03402277 RMS(Int)= 1.10769903 Iteration 9 RMS(Cart)= 0.01431518 RMS(Int)= 1.10757358 Iteration 10 RMS(Cart)= 0.00321932 RMS(Int)= 1.10741905 Iteration 11 RMS(Cart)= 0.00148095 RMS(Int)= 1.10727752 Iteration 12 RMS(Cart)= 0.00083463 RMS(Int)= 1.10715245 Iteration 13 RMS(Cart)= 0.00054179 RMS(Int)= 1.10704147 Iteration 14 RMS(Cart)= 0.00040505 RMS(Int)= 1.10694257 Iteration 15 RMS(Cart)= 0.00033811 RMS(Int)= 1.10685420 Iteration 16 RMS(Cart)= 0.00029977 RMS(Int)= 1.10677510 Iteration 17 RMS(Cart)= 0.00027234 RMS(Int)= 1.10670419 Iteration 18 RMS(Cart)= 0.00024920 RMS(Int)= 1.10664052 Iteration 19 RMS(Cart)= 0.00022811 RMS(Int)= 1.10658328 Iteration 20 RMS(Cart)= 0.00020845 RMS(Int)= 1.10653176 Iteration 21 RMS(Cart)= 0.00019007 RMS(Int)= 1.10648533 Iteration 22 RMS(Cart)= 0.00017298 RMS(Int)= 1.10644347 Iteration 23 RMS(Cart)= 0.00015718 RMS(Int)= 1.10640570 Iteration 24 RMS(Cart)= 0.00014265 RMS(Int)= 1.10637160 Iteration 25 RMS(Cart)= 0.00012934 RMS(Int)= 1.10634080 Iteration 26 RMS(Cart)= 0.00011719 RMS(Int)= 1.10631298 Iteration 27 RMS(Cart)= 0.00010614 RMS(Int)= 1.10628784 Iteration 28 RMS(Cart)= 0.00009609 RMS(Int)= 1.10626511 Iteration 29 RMS(Cart)= 0.00008697 RMS(Int)= 1.10624457 Iteration 30 RMS(Cart)= 0.00007870 RMS(Int)= 1.10622600 Iteration 31 RMS(Cart)= 0.00007121 RMS(Int)= 1.10620921 Iteration 32 RMS(Cart)= 0.00006442 RMS(Int)= 1.10619403 Iteration 33 RMS(Cart)= 0.00005828 RMS(Int)= 1.10618031 Iteration 34 RMS(Cart)= 0.00005272 RMS(Int)= 1.10616789 Iteration 35 RMS(Cart)= 0.00004769 RMS(Int)= 1.10615667 Iteration 36 RMS(Cart)= 0.00004314 RMS(Int)= 1.10614651 Iteration 37 RMS(Cart)= 0.00003902 RMS(Int)= 1.10613733 Iteration 38 RMS(Cart)= 0.00003530 RMS(Int)= 1.10612903 Iteration 39 RMS(Cart)= 0.00003193 RMS(Int)= 1.10612152 Iteration 40 RMS(Cart)= 0.00002888 RMS(Int)= 1.10611472 Iteration 41 RMS(Cart)= 0.00002612 RMS(Int)= 1.10610858 Iteration 42 RMS(Cart)= 0.00002363 RMS(Int)= 1.10610302 Iteration 43 RMS(Cart)= 0.00002138 RMS(Int)= 1.10609799 Iteration 44 RMS(Cart)= 0.00001934 RMS(Int)= 1.10609345 Iteration 45 RMS(Cart)= 0.00001749 RMS(Int)= 1.10608933 Iteration 46 RMS(Cart)= 0.00001582 RMS(Int)= 1.10608562 Iteration 47 RMS(Cart)= 0.00001431 RMS(Int)= 1.10608225 Iteration 48 RMS(Cart)= 0.00001295 RMS(Int)= 1.10607921 Iteration 49 RMS(Cart)= 0.00001171 RMS(Int)= 1.10607645 Iteration 50 RMS(Cart)= 0.00001059 RMS(Int)= 1.10607396 Iteration 51 RMS(Cart)= 0.00000958 RMS(Int)= 1.10607171 Iteration 52 RMS(Cart)= 0.00000867 RMS(Int)= 1.10606967 Iteration 53 RMS(Cart)= 0.00000784 RMS(Int)= 1.10606783 Iteration 54 RMS(Cart)= 0.00000709 RMS(Int)= 1.10606616 Iteration 55 RMS(Cart)= 0.00000642 RMS(Int)= 1.10606466 Iteration 56 RMS(Cart)= 0.00000580 RMS(Int)= 1.10606329 Iteration 57 RMS(Cart)= 0.00000525 RMS(Int)= 1.10606206 Iteration 58 RMS(Cart)= 0.00000475 RMS(Int)= 1.10606094 Iteration 59 RMS(Cart)= 0.00000430 RMS(Int)= 1.10605993 Iteration 60 RMS(Cart)= 0.00000389 RMS(Int)= 1.10605902 Iteration 61 RMS(Cart)= 0.00000352 RMS(Int)= 1.10605819 Iteration 62 RMS(Cart)= 0.00000318 RMS(Int)= 1.10605744 Iteration 63 RMS(Cart)= 0.00000288 RMS(Int)= 1.10605677 Iteration 64 RMS(Cart)= 0.00000260 RMS(Int)= 1.10605616 Iteration 65 RMS(Cart)= 0.00000235 RMS(Int)= 1.10605560 Iteration 66 RMS(Cart)= 0.00000213 RMS(Int)= 1.10605510 Iteration 67 RMS(Cart)= 0.00000193 RMS(Int)= 1.10605465 Iteration 68 RMS(Cart)= 0.00000174 RMS(Int)= 1.10605424 Iteration 69 RMS(Cart)= 0.00000158 RMS(Int)= 1.10605387 Iteration 70 RMS(Cart)= 0.00000143 RMS(Int)= 1.10605353 Iteration 71 RMS(Cart)= 0.00000129 RMS(Int)= 1.10605323 Iteration 72 RMS(Cart)= 0.00000117 RMS(Int)= 1.10605296 Iteration 73 RMS(Cart)= 0.00000106 RMS(Int)= 1.10605271 Iteration 74 RMS(Cart)= 0.00000095 RMS(Int)= 1.10605248 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 1.10605228 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 1.10605210 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 1.10605193 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 1.10605178 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 1.10605165 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 1.10605152 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 1.10605141 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 1.10605131 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 1.10605122 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0308 2.0404 0.0096 0.0096 2 2.0284 2.0399 0.0115 0.0115 1.0000 3 2.4871 2.6651 0.1822 0.1780 0.9772 4 6.0964 4.5610 -1.5811 -1.5354 0.9711 5 2.0351 2.0351 0.0000 0.0000 6 2.8514 2.6726 -0.1822 -0.1788 0.9815 7 2.0499 2.0404 -0.0096 -0.0096 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.9343 4.4697 1.5811 1.5354 0.9711 10 2.0499 2.0404 -0.0096 -0.0096 11 2.0514 2.0399 -0.0115 -0.0115 1.0000 12 2.8514 2.6726 -0.1822 -0.1788 0.9815 13 2.0351 2.0351 0.0000 0.0000 14 2.4871 2.6651 0.1822 0.1780 0.9772 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 2.0300 2.0043 -0.0750 -0.0257 0.3428 18 2.1262 2.0958 -0.0784 -0.0304 0.3879 19 1.8996 1.9225 0.0304 0.0229 0.7538 20 2.1270 2.1721 -0.0797 0.0451 -0.5666 21 1.7118 1.2053 0.1145 -0.5065 -4.4232 22 1.1190 1.4796 0.3132 0.3607 1.1516 23 2.0888 2.0607 -0.0364 -0.0281 0.7713 24 2.1783 2.1632 0.0000 -0.0150 25 2.0160 2.0581 0.0364 0.0422 1.1576 26 1.9695 2.0555 0.0784 0.0861 1.0983 27 1.9676 2.0578 0.0797 0.0901 1.1310 28 1.7453 1.4970 -0.3132 -0.2483 0.7928 29 1.8800 1.9625 0.0750 0.0826 1.1009 30 1.9604 1.9447 -0.0304 -0.0157 0.5155 31 1.9408 1.8808 -0.1145 -0.0600 0.5243 32 1.9604 1.9447 -0.0304 -0.0157 0.5155 33 1.9408 1.8808 -0.1145 -0.0600 0.5243 34 1.7453 1.4970 -0.3132 -0.2483 0.7928 35 1.8800 1.9625 0.0750 0.0826 1.1009 36 1.9695 2.0555 0.0784 0.0861 1.0983 37 1.9676 2.0578 0.0797 0.0901 1.1310 38 2.0160 2.0581 0.0364 0.0422 1.1576 39 2.1783 2.1632 0.0000 -0.0150 40 2.0888 2.0607 -0.0364 -0.0281 0.7713 41 1.1190 1.4796 0.3132 0.3607 1.1516 42 1.8996 1.9225 0.0304 0.0229 0.7538 43 1.7118 1.2053 0.1145 -0.5065 -4.4232 44 2.1262 2.0958 -0.0784 -0.0304 0.3879 45 2.1270 2.1721 -0.0797 0.0451 -0.5666 46 2.0300 2.0043 -0.0750 -0.0257 0.3428 47 -3.1414 -2.8872 3.1082 0.2542 0.0818 48 0.0191 0.2029 -0.0519 0.1838 -3.5428 49 -0.0033 0.4214 0.4718 0.4247 0.9002 50 -3.1260 -2.7717 0.4533 0.3543 0.7817 51 1.4494 1.4710 -1.2858 0.0215 -0.0168 52 -1.6733 -1.7221 1.8373 -0.0488 -0.0266 53 -2.0417 -2.0974 2.0672 -0.0557 -0.0269 54 0.0000 0.0000 0.0000 0.0000 55 2.1193 1.9163 -2.1138 -0.2031 0.0961 56 2.1222 2.2695 -2.1021 0.1474 -0.0701 57 -2.1193 -1.9163 2.1138 0.2031 0.0961 58 0.0000 0.0000 0.0000 0.0000 59 0.0000 0.0000 0.0000 0.0000 60 2.0417 2.0974 -2.0672 0.0557 -0.0269 61 -2.1222 -2.2695 2.1021 -0.1474 -0.0701 62 -0.0847 -0.2240 0.0519 -0.1393 -2.6841 63 -2.2195 -2.6691 -0.4533 -0.4497 0.9921 64 2.0013 1.7313 -1.8373 -0.2701 0.1470 65 3.0751 2.8662 -3.1082 -0.2089 0.0672 66 0.9403 0.4210 -0.4718 -0.5193 1.1006 67 -1.1221 -1.4618 1.2858 -0.3397 -0.2642 68 -2.0927 -2.0634 2.0672 0.0293 0.0142 69 2.0821 2.0590 -2.1021 -0.0232 0.0110 70 0.0000 0.0000 0.0000 0.0000 71 0.0000 0.0000 0.0000 0.0000 72 -2.1084 -2.1608 2.1138 -0.0524 -0.0248 73 2.0927 2.0634 -2.0672 -0.0293 0.0142 74 2.1084 2.1608 -2.1138 0.0524 -0.0248 75 0.0000 0.0000 0.0000 0.0000 76 -2.0821 -2.0590 2.1021 0.0232 0.0110 77 1.1221 1.4618 -1.2858 0.3397 -0.2642 78 -2.0013 -1.7313 1.8373 0.2701 0.1470 79 -3.0751 -2.8662 3.1082 0.2089 0.0672 80 0.0847 0.2240 -0.0519 0.1393 -2.6841 81 -0.9403 -0.4210 0.4718 0.5193 1.1006 82 2.2195 2.6691 0.4533 0.4497 0.9921 83 1.6733 1.7221 -1.8373 0.0488 -0.0266 84 -0.0191 -0.2029 0.0519 -0.1838 -3.5428 85 3.1260 2.7717 -0.4533 -0.3543 0.7817 86 -1.4494 -1.4710 1.2858 -0.0215 -0.0168 87 3.1414 2.8872 -3.1082 -0.2542 0.0818 88 0.0033 -0.4214 -0.4718 -0.4247 0.9002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.4103 1.3161 1.5089 estimate D2E/DX2 ! ! R4 R(1,14) 2.4136 3.2261 1.5528 estimate D2E/DX2 ! ! R5 R(4,5) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(4,6) 1.4143 1.5089 1.3161 estimate D2E/DX2 ! ! R7 R(6,7) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R8 R(6,8) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(6,9) 2.3653 1.5528 3.2261 estimate D2E/DX2 ! ! R10 R(9,10) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(9,12) 1.4143 1.5089 1.3161 estimate D2E/DX2 ! ! R13 R(12,13) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(12,14) 1.4103 1.3161 1.5089 estimate D2E/DX2 ! ! R15 R(14,15) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(14,16) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.8365 116.3095 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.081 121.8228 112.8417 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.1515 108.8384 112.3224 estimate D2E/DX2 ! ! A4 A(3,1,4) 124.454 121.8674 112.7375 estimate D2E/DX2 ! ! A5 A(3,1,14) 69.0605 98.0785 111.1993 estimate D2E/DX2 ! ! A6 A(4,1,14) 84.7772 64.1121 100.0 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.0704 119.6796 115.5066 estimate D2E/DX2 ! ! A8 A(1,4,6) 123.9447 124.8057 124.8057 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.922 115.5066 119.6796 estimate D2E/DX2 ! ! A10 A(4,6,7) 117.7735 112.8417 121.8228 estimate D2E/DX2 ! ! A11 A(4,6,8) 117.9006 112.7375 121.8674 estimate D2E/DX2 ! ! A12 A(4,6,9) 85.7738 100.0 64.1121 estimate D2E/DX2 ! ! A13 A(7,6,8) 112.4457 107.715 116.3095 estimate D2E/DX2 ! ! A14 A(7,6,9) 111.4245 112.3224 108.8384 estimate D2E/DX2 ! ! A15 A(8,6,9) 107.7597 111.1993 98.0785 estimate D2E/DX2 ! ! A16 A(6,9,10) 111.4245 112.3224 108.8384 estimate D2E/DX2 ! ! A17 A(6,9,11) 107.7597 111.1993 98.0785 estimate D2E/DX2 ! ! A18 A(6,9,12) 85.7738 100.0 64.1121 estimate D2E/DX2 ! ! A19 A(10,9,11) 112.4457 107.715 116.3095 estimate D2E/DX2 ! ! A20 A(10,9,12) 117.7735 112.8417 121.8228 estimate D2E/DX2 ! ! A21 A(11,9,12) 117.9006 112.7375 121.8674 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.922 115.5066 119.6796 estimate D2E/DX2 ! ! A23 A(9,12,14) 123.9447 124.8057 124.8057 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.0704 119.6796 115.5066 estimate D2E/DX2 ! ! A25 A(1,14,12) 84.7772 64.1121 100.0 estimate D2E/DX2 ! ! A26 A(1,14,15) 110.1515 108.8384 112.3224 estimate D2E/DX2 ! ! A27 A(1,14,16) 69.0605 98.0785 111.1993 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.081 121.8228 112.8417 estimate D2E/DX2 ! ! A29 A(12,14,16) 124.454 121.8674 112.7375 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.8365 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -165.4251 -179.9897 176.1874 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 11.6248 1.0921 -4.8539 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 24.1442 -0.1899 53.8761 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -158.8059 -179.1081 -127.1653 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 84.2809 83.0466 -64.2899 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -98.6692 -95.8716 114.6688 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -120.1714 -116.9817 119.9011 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 109.7938 121.4279 -120.801 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 130.0347 121.5904 -119.2979 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -109.7938 -121.4279 120.801 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 120.1714 116.9817 -119.9011 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -130.0347 -121.5904 119.2979 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -12.8336 -4.8539 1.0921 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -152.9305 -127.1653 -179.1081 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 99.1933 114.6688 -95.8716 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 164.2203 176.1874 -179.9897 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 24.1234 53.8761 -0.1899 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -83.7527 -64.2899 83.0466 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -118.225 -119.9011 116.9817 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 117.9711 119.2979 -121.5904 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -123.8038 -120.801 121.4279 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 118.225 119.9011 -116.9817 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 123.8038 120.801 -121.4279 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -117.9711 -119.2979 121.5904 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 83.7527 64.2899 -83.0466 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -99.1933 -114.6688 95.8716 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -164.2203 -176.1874 179.9897 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 12.8336 4.8539 -1.0921 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -24.1234 -53.8761 0.1899 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 152.9305 127.1653 179.1081 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 98.6692 95.8716 -114.6688 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -11.6248 -1.0921 4.8539 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 158.8059 179.1081 127.1653 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -84.2809 -83.0466 64.2899 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 165.4251 179.9897 -176.1874 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -24.1442 0.1899 -53.8761 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764665 -2.615671 -0.892987 2 1 0 -0.309067 -3.193535 -0.102877 3 1 0 -0.702448 -3.061155 -1.874275 4 6 0 -1.215002 -1.303429 -0.639557 5 1 0 -1.869918 -0.844285 -1.360692 6 6 0 -0.907030 -0.575479 0.533256 7 1 0 -0.476121 -1.116280 1.362485 8 1 0 -1.603909 0.183945 0.854020 9 6 0 0.760847 0.480005 -0.770036 10 1 0 1.747970 0.291193 -0.375436 11 1 0 0.528337 1.533295 -0.812133 12 6 0 0.305885 -0.340965 -1.827990 13 1 0 -0.547080 -0.007152 -2.394368 14 6 0 0.937277 -1.538629 -2.222898 15 1 0 1.917461 -1.784519 -1.842703 16 1 0 0.455419 -2.328421 -2.779042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079708 0.000000 3 H 1.079469 1.819375 0.000000 4 C 1.410322 2.163618 2.208357 0.000000 5 H 2.139659 3.088257 2.557590 1.076923 0.000000 6 C 2.493355 2.759790 3.466503 1.414301 2.141599 7 H 2.723708 2.547583 3.782906 2.142228 3.071212 8 H 3.405027 3.741608 4.334386 2.143432 2.456210 9 C 3.453334 3.883904 3.987529 2.664891 3.003921 10 H 3.876989 4.055738 4.414669 3.375171 3.917798 11 H 4.346529 4.852547 4.873598 3.334070 3.421320 12 C 2.682275 3.389888 2.901433 2.156805 2.281626 13 H 3.017592 3.931999 3.101865 2.281626 1.875947 14 C 2.413564 2.964216 2.264580 2.682275 3.017592 15 H 2.964216 3.157491 2.914571 3.389887 3.931999 16 H 2.264580 2.914571 1.641999 2.901433 3.101865 6 7 8 9 10 6 C 0.000000 7 H 1.079708 0.000000 8 H 1.079469 1.794722 0.000000 9 C 2.365255 2.936982 2.883969 0.000000 10 H 2.936982 3.154034 3.571856 1.079708 0.000000 11 H 2.883969 3.571856 3.023786 1.079469 1.794722 12 C 2.664891 3.375171 3.334070 1.414301 2.142228 13 H 3.003921 3.917798 3.421320 2.141599 3.071212 14 C 3.453334 3.876989 4.346529 2.493355 2.723708 15 H 3.883904 4.055738 4.852547 2.759790 2.547583 16 H 3.987529 4.414669 4.873598 3.466503 3.782906 11 12 13 14 15 11 H 0.000000 12 C 2.143432 0.000000 13 H 2.456210 1.076923 0.000000 14 C 3.405027 1.410322 2.139659 0.000000 15 H 3.741608 2.163618 3.088257 1.079708 0.000000 16 H 4.334386 2.208357 2.557590 1.079469 1.819375 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199411 1.240447 1.206782 2 1 0 -1.212100 1.283740 1.578746 3 1 0 0.182200 2.173613 0.820999 4 6 0 0.453954 -0.002791 1.078403 5 1 0 1.521682 -0.002019 0.937973 6 6 0 -0.199411 -1.252791 1.182627 7 1 0 -1.204451 -1.263830 1.577017 8 1 0 0.381880 -2.100693 1.511893 9 6 0 -0.199411 -1.252791 -1.182627 10 1 0 -1.204451 -1.263830 -1.577017 11 1 0 0.381880 -2.100693 -1.511893 12 6 0 0.453954 -0.002791 -1.078403 13 1 0 1.521682 -0.002019 -0.937973 14 6 0 -0.199411 1.240447 -1.206782 15 1 0 -1.212100 1.283740 -1.578746 16 1 0 0.182200 2.173613 -0.820999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3077476 3.8298154 2.3641224 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2868233060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.484173980 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.18136 -11.18059 -11.17295 -11.17167 -11.16922 Alpha occ. eigenvalues -- -11.16826 -1.09518 -1.02349 -0.93643 -0.87755 Alpha occ. eigenvalues -- -0.79297 -0.72709 -0.67213 -0.61309 -0.60164 Alpha occ. eigenvalues -- -0.57080 -0.56728 -0.52403 -0.50380 -0.47509 Alpha occ. eigenvalues -- -0.47330 -0.27613 -0.26471 Alpha virt. eigenvalues -- 0.09724 0.13073 0.25012 0.28775 0.31238 Alpha virt. eigenvalues -- 0.31350 0.33716 0.34182 0.35640 0.35792 Alpha virt. eigenvalues -- 0.37710 0.43705 0.46596 0.50139 0.54566 Alpha virt. eigenvalues -- 0.58413 0.61864 0.83882 0.85523 0.94434 Alpha virt. eigenvalues -- 0.97788 0.97809 1.02027 1.03391 1.03842 Alpha virt. eigenvalues -- 1.06195 1.08268 1.11360 1.15446 1.22883 Alpha virt. eigenvalues -- 1.23574 1.26353 1.26555 1.31019 1.32300 Alpha virt. eigenvalues -- 1.33953 1.37130 1.37322 1.37787 1.40244 Alpha virt. eigenvalues -- 1.44122 1.45625 1.57854 1.61233 1.64128 Alpha virt. eigenvalues -- 1.76878 1.86841 2.01155 2.12150 2.44267 Alpha virt. eigenvalues -- 3.01451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314678 0.395649 0.389384 0.516472 -0.038950 -0.080787 2 H 0.395649 0.467715 -0.025993 -0.050451 0.001760 0.000203 3 H 0.389384 -0.025993 0.487846 -0.048967 -0.000370 0.002293 4 C 0.516472 -0.050451 -0.048967 5.625242 0.411384 0.385416 5 H -0.038950 0.001760 -0.000370 0.411384 0.445814 -0.040522 6 C -0.080787 0.000203 0.002293 0.385416 -0.040522 5.254656 7 H 0.000529 0.001672 0.000042 -0.054233 0.002104 0.393589 8 H 0.002656 0.000027 -0.000051 -0.050262 -0.001577 0.386562 9 C -0.009655 -0.000060 0.000035 -0.043767 -0.000723 0.137697 10 H 0.000165 0.000002 -0.000003 0.000693 0.000003 -0.002256 11 H 0.000036 0.000000 -0.000001 0.000242 0.000009 -0.006001 12 C -0.049093 0.000563 0.002654 -0.314011 -0.017188 -0.043767 13 H 0.000009 -0.000015 0.000084 -0.017188 -0.002968 -0.000723 14 C -0.048335 0.000419 -0.010188 -0.049093 0.000009 -0.009655 15 H 0.000419 -0.000276 0.000329 0.000563 -0.000015 -0.000060 16 H -0.010188 0.000329 -0.003832 0.002654 0.000084 0.000035 7 8 9 10 11 12 1 C 0.000529 0.002656 -0.009655 0.000165 0.000036 -0.049093 2 H 0.001672 0.000027 -0.000060 0.000002 0.000000 0.000563 3 H 0.000042 -0.000051 0.000035 -0.000003 -0.000001 0.002654 4 C -0.054233 -0.050262 -0.043767 0.000693 0.000242 -0.314011 5 H 0.002104 -0.001577 -0.000723 0.000003 0.000009 -0.017188 6 C 0.393589 0.386562 0.137697 -0.002256 -0.006001 -0.043767 7 H 0.475603 -0.027020 -0.002256 -0.000012 0.000003 0.000693 8 H -0.027020 0.486352 -0.006001 0.000003 0.000118 0.000242 9 C -0.002256 -0.006001 5.254656 0.393589 0.386562 0.385416 10 H -0.000012 0.000003 0.393589 0.475603 -0.027020 -0.054233 11 H 0.000003 0.000118 0.386562 -0.027020 0.486352 -0.050262 12 C 0.000693 0.000242 0.385416 -0.054233 -0.050262 5.625242 13 H 0.000003 0.000009 -0.040522 0.002104 -0.001577 0.411384 14 C 0.000165 0.000036 -0.080787 0.000529 0.002656 0.516472 15 H 0.000002 0.000000 0.000203 0.001672 0.000027 -0.050451 16 H -0.000003 -0.000001 0.002293 0.000042 -0.000051 -0.048967 13 14 15 16 1 C 0.000009 -0.048335 0.000419 -0.010188 2 H -0.000015 0.000419 -0.000276 0.000329 3 H 0.000084 -0.010188 0.000329 -0.003832 4 C -0.017188 -0.049093 0.000563 0.002654 5 H -0.002968 0.000009 -0.000015 0.000084 6 C -0.000723 -0.009655 -0.000060 0.000035 7 H 0.000003 0.000165 0.000002 -0.000003 8 H 0.000009 0.000036 0.000000 -0.000001 9 C -0.040522 -0.080787 0.000203 0.002293 10 H 0.002104 0.000529 0.001672 0.000042 11 H -0.001577 0.002656 0.000027 -0.000051 12 C 0.411384 0.516472 -0.050451 -0.048967 13 H 0.445814 -0.038950 0.001760 -0.000370 14 C -0.038950 5.314678 0.395649 0.389384 15 H 0.001760 0.395649 0.467715 -0.025993 16 H -0.000370 0.389384 -0.025993 0.487846 Mulliken charges: 1 1 C -0.382989 2 H 0.208455 3 H 0.206738 4 C -0.314694 5 H 0.241146 6 C -0.376680 7 H 0.209120 8 H 0.208906 9 C -0.376680 10 H 0.209120 11 H 0.208906 12 C -0.314694 13 H 0.241146 14 C -0.382989 15 H 0.208455 16 H 0.206738 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032204 4 C -0.073549 6 C 0.041345 9 C 0.041345 12 C -0.073549 14 C 0.032204 Electronic spatial extent (au): = 595.3753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0110 Y= 0.0300 Z= 0.0000 Tot= 0.0320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5831 YY= -37.0295 ZZ= -44.3024 XY= -1.1132 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7219 YY= 2.2755 ZZ= -4.9974 XY= -1.1132 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5238 YYY= 3.4033 ZZZ= 0.0000 XYY= 0.5864 XXY= -0.4228 XXZ= 0.0000 XZZ= -6.5359 YZZ= -7.9058 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.6157 YYYY= -329.1067 ZZZZ= -421.7630 XXXY= 0.7635 XXXZ= 0.0000 YYYX= -2.8086 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.3392 XXZZ= -73.9825 YYZZ= -119.5423 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4544 N-N= 2.272868233060D+02 E-N=-9.924100648012D+02 KE= 2.309455579221D+02 Symmetry A' KE= 1.150274179533D+02 Symmetry A" KE= 1.159181399688D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016242125 0.051409535 0.024619803 2 1 0.004067933 0.006572113 -0.002599628 3 1 -0.030267266 -0.003554119 0.015740870 4 6 -0.053909050 -0.103239890 0.046147390 5 1 0.005935343 -0.001994719 0.003714185 6 6 -0.002003661 -0.006757066 -0.016937771 7 1 0.009301485 0.004018190 -0.006074365 8 1 0.009513083 0.006966911 -0.007095539 9 6 -0.008920929 -0.011134527 -0.011532564 10 1 -0.007198041 -0.006423219 0.006818493 11 1 -0.009846202 -0.005284242 0.008031958 12 6 0.100538216 -0.005500895 -0.074538913 13 1 0.004174363 -0.003109122 0.005090228 14 6 -0.013311657 0.053264025 0.022329913 15 1 -0.006133922 0.000116065 0.005372182 16 1 0.014302433 0.024650962 -0.019086242 ------------------------------------------------------------------- Cartesian Forces: Max 0.103239890 RMS 0.029698937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087879158 RMS 0.020425487 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 --- 0.00673 0.01726 0.01928 0.01985 0.03276 Eigenvalues --- 0.03395 0.03442 0.03998 0.04307 0.05468 Eigenvalues --- 0.05488 0.05588 0.06009 0.06498 0.06878 Eigenvalues --- 0.07470 0.07655 0.08011 0.08309 0.08906 Eigenvalues --- 0.09113 0.10675 0.11156 0.12370 0.15973 Eigenvalues --- 0.15977 0.17478 0.21990 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36059 0.36059 Eigenvalues --- 0.36059 0.36369 0.36369 0.38807 0.41475 Eigenvalues --- 0.42823 0.437521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D9 D11 D8 D15 1 0.26813 0.25241 0.25241 0.23670 0.21906 D10 D25 D26 D28 D7 1 0.21906 0.21393 0.20767 0.20767 0.20334 QST in optimization variable space. Eigenvectors 1 and 15 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00349 -0.00349 0.08601 0.06878 2 R2 0.00419 -0.00419 0.00000 0.01726 3 R3 0.06380 -0.06380 0.00000 0.01928 4 R4 -0.54784 0.54784 0.00279 0.01985 5 R5 0.00000 0.00000 0.00000 0.03276 6 R6 -0.06429 0.06429 0.03255 0.03395 7 R7 -0.00349 0.00349 0.00000 0.03442 8 R8 -0.00419 0.00419 0.00242 0.03998 9 R9 0.54784 -0.54784 0.03740 0.04307 10 R10 -0.00349 0.00349 0.01485 0.05468 11 R11 -0.00419 0.00419 0.00000 0.05488 12 R12 -0.06429 0.06429 -0.00298 0.05588 13 R13 0.00000 0.00000 0.00000 0.06009 14 R14 0.06380 -0.06380 0.00000 0.06498 15 R15 0.00349 -0.00349 0.00000 0.00673 16 R16 0.00419 -0.00419 0.01031 0.07470 17 A1 -0.00062 0.00062 0.00000 0.07655 18 A2 -0.01863 0.01863 0.00103 0.08011 19 A3 0.07441 -0.07441 0.01314 0.08309 20 A4 0.00758 -0.00758 -0.01045 0.08906 21 A5 -0.20849 0.20849 0.00000 0.09113 22 A6 0.07325 -0.07325 0.02970 0.10675 23 A7 -0.01301 0.01301 0.00000 0.11156 24 A8 0.00126 -0.00126 0.00000 0.12370 25 A9 0.01124 -0.01124 -0.00074 0.15973 26 A10 0.04038 -0.04038 0.00000 0.15977 27 A11 0.03580 -0.03580 0.00000 0.17478 28 A12 -0.13656 0.13656 0.01315 0.21990 29 A13 0.02196 -0.02196 -0.00052 0.36028 30 A14 0.06263 -0.06263 -0.00026 0.36030 31 A15 -0.07492 0.07492 -0.00069 0.36030 32 A16 0.06263 -0.06263 -0.00325 0.36030 33 A17 -0.07492 0.07492 -0.00535 0.36056 34 A18 -0.13656 0.13656 -0.00897 0.36059 35 A19 0.02196 -0.02196 -0.00007 0.36059 36 A20 0.04038 -0.04038 -0.00002 0.36059 37 A21 0.03580 -0.03580 -0.00317 0.36369 38 A22 0.01124 -0.01124 -0.00375 0.36369 39 A23 0.00126 -0.00126 0.00000 0.38807 40 A24 -0.01301 0.01301 0.00000 0.41475 41 A25 0.07325 -0.07325 0.00512 0.42823 42 A26 0.07441 -0.07441 -0.05488 0.43752 43 A27 -0.20849 0.20849 0.000001000.00000 44 A28 -0.01863 0.01863 0.000001000.00000 45 A29 0.00758 -0.00758 0.000001000.00000 46 A30 -0.00062 0.00062 0.000001000.00000 47 D1 0.02245 -0.02245 0.000001000.00000 48 D2 0.01091 -0.01091 0.000001000.00000 49 D3 0.11087 -0.11087 0.000001000.00000 50 D4 0.09932 -0.09932 0.000001000.00000 51 D5 -0.10456 0.10456 0.000001000.00000 52 D6 -0.11611 0.11611 0.000001000.00000 53 D7 -0.01526 0.01526 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.07372 0.07372 0.000001000.00000 56 D10 0.05846 -0.05846 0.000001000.00000 57 D11 0.07372 -0.07372 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01526 -0.01526 0.000001000.00000 61 D15 -0.05846 0.05846 0.000001000.00000 62 D16 0.00250 -0.00250 0.000001000.00000 63 D17 -0.14878 0.14878 0.000001000.00000 64 D18 0.00566 -0.00566 0.000001000.00000 65 D19 -0.00969 0.00969 0.000001000.00000 66 D20 -0.16097 0.16097 0.000001000.00000 67 D21 -0.00653 0.00653 0.000001000.00000 68 D22 0.00378 -0.00378 0.000001000.00000 69 D23 -0.01292 0.01292 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.01670 0.01670 0.000001000.00000 73 D27 -0.00378 0.00378 0.000001000.00000 74 D28 0.01670 -0.01670 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01292 -0.01292 0.000001000.00000 77 D31 0.00653 -0.00653 0.000001000.00000 78 D32 -0.00566 0.00566 0.000001000.00000 79 D33 0.00969 -0.00969 0.000001000.00000 80 D34 -0.00250 0.00250 0.000001000.00000 81 D35 0.16097 -0.16097 0.000001000.00000 82 D36 0.14878 -0.14878 0.000001000.00000 83 D37 0.11611 -0.11611 0.000001000.00000 84 D38 -0.01091 0.01091 0.000001000.00000 85 D39 -0.09932 0.09932 0.000001000.00000 86 D40 0.10456 -0.10456 0.000001000.00000 87 D41 -0.02245 0.02245 0.000001000.00000 88 D42 -0.11087 0.11087 0.000001000.00000 RFO step: Lambda0=1.270243878D-01 Lambda=-4.70596382D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.03748971 RMS(Int)= 0.00444961 Iteration 2 RMS(Cart)= 0.00622294 RMS(Int)= 0.00026334 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00026330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026330 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04035 -0.00370 0.00000 0.00020 0.00020 2.04055 R2 2.03990 -0.01459 0.00000 -0.00244 -0.00244 2.03746 R3 2.66512 -0.07898 0.00000 0.00388 0.00388 2.66900 R4 4.56097 0.08788 0.00000 -0.11811 -0.11802 4.44296 R5 2.03509 -0.00695 0.00000 -0.00182 -0.00182 2.03327 R6 2.67264 -0.02035 0.00000 -0.02608 -0.02607 2.64657 R7 2.04035 -0.00297 0.00000 -0.00196 -0.00196 2.03839 R8 2.03990 -0.00335 0.00000 -0.00230 -0.00230 2.03760 R9 4.46968 0.01650 0.00000 0.24262 0.24253 4.71221 R10 2.04035 -0.00297 0.00000 -0.00196 -0.00196 2.03839 R11 2.03990 -0.00335 0.00000 -0.00230 -0.00230 2.03760 R12 2.67264 -0.02035 0.00000 -0.02608 -0.02607 2.64657 R13 2.03509 -0.00695 0.00000 -0.00182 -0.00182 2.03327 R14 2.66512 -0.07898 0.00000 0.00388 0.00388 2.66900 R15 2.04035 -0.00370 0.00000 0.00020 0.00020 2.04055 R16 2.03990 -0.01459 0.00000 -0.00244 -0.00244 2.03746 A1 2.00428 -0.00278 0.00000 0.00042 0.00054 2.00482 A2 2.09581 -0.00074 0.00000 -0.00648 -0.00702 2.08878 A3 1.92251 -0.02464 0.00000 0.01115 0.01115 1.93366 A4 2.17213 0.00595 0.00000 0.00484 0.00522 2.17735 A5 1.20533 0.02621 0.00000 -0.05787 -0.05785 1.14748 A6 1.47964 0.01076 0.00000 0.03986 0.03988 1.51953 A7 2.06072 -0.00532 0.00000 -0.00576 -0.00580 2.05492 A8 2.16324 0.01208 0.00000 0.00386 0.00382 2.16706 A9 2.05813 -0.00595 0.00000 0.00262 0.00259 2.06071 A10 2.05554 -0.00483 0.00000 0.01272 0.01245 2.06798 A11 2.05775 -0.00292 0.00000 0.01288 0.01180 2.06955 A12 1.49704 0.02624 0.00000 -0.02883 -0.02897 1.46807 A13 1.96255 0.00917 0.00000 0.01289 0.01242 1.97497 A14 1.94472 -0.02634 0.00000 0.00532 0.00551 1.95024 A15 1.88076 -0.00249 0.00000 -0.03442 -0.03416 1.84660 A16 1.94472 -0.02634 0.00000 0.00532 0.00551 1.95024 A17 1.88076 -0.00249 0.00000 -0.03442 -0.03416 1.84660 A18 1.49704 0.02624 0.00000 -0.02883 -0.02897 1.46807 A19 1.96255 0.00917 0.00000 0.01289 0.01242 1.97497 A20 2.05554 -0.00483 0.00000 0.01272 0.01245 2.06798 A21 2.05775 -0.00292 0.00000 0.01288 0.01180 2.06955 A22 2.05813 -0.00595 0.00000 0.00262 0.00259 2.06071 A23 2.16324 0.01208 0.00000 0.00386 0.00382 2.16706 A24 2.06072 -0.00532 0.00000 -0.00576 -0.00580 2.05492 A25 1.47964 0.01076 0.00000 0.03986 0.03988 1.51953 A26 1.92251 -0.02464 0.00000 0.01115 0.01115 1.93366 A27 1.20533 0.02621 0.00000 -0.05787 -0.05785 1.14748 A28 2.09581 -0.00074 0.00000 -0.00648 -0.00702 2.08878 A29 2.17213 0.00595 0.00000 0.00484 0.00522 2.17735 A30 2.00428 -0.00278 0.00000 0.00042 0.00054 2.00482 D1 -2.88721 -0.00404 0.00000 0.01026 0.01023 -2.87698 D2 0.20289 0.01474 0.00000 0.02720 0.02713 0.23002 D3 0.42140 -0.02211 0.00000 0.01948 0.01957 0.44096 D4 -2.77169 -0.00333 0.00000 0.03642 0.03646 -2.73523 D5 1.47098 0.01838 0.00000 -0.02520 -0.02519 1.44579 D6 -1.72210 0.03716 0.00000 -0.00827 -0.00830 -1.73040 D7 -2.09739 -0.00055 0.00000 -0.00906 -0.00956 -2.10695 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.91626 0.01032 0.00000 -0.01720 -0.01732 1.89895 D10 2.26953 -0.01087 0.00000 0.00814 0.00775 2.27729 D11 -1.91626 -0.01032 0.00000 0.01720 0.01732 -1.89895 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09739 0.00055 0.00000 0.00906 0.00956 2.10695 D15 -2.26953 0.01087 0.00000 -0.00814 -0.00775 -2.27729 D16 -0.22399 -0.01261 0.00000 -0.02012 -0.01994 -0.24393 D17 -2.66914 -0.01823 0.00000 -0.08112 -0.08138 -2.75052 D18 1.73125 -0.02911 0.00000 -0.02789 -0.02783 1.70342 D19 2.86619 0.00616 0.00000 -0.00344 -0.00323 2.86296 D20 0.42103 0.00054 0.00000 -0.06444 -0.06467 0.35637 D21 -1.46176 -0.01033 0.00000 -0.01120 -0.01112 -1.47288 D22 -2.06342 -0.00209 0.00000 -0.00274 -0.00245 -2.06586 D23 2.05898 0.00519 0.00000 0.00127 0.00175 2.06074 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.16078 0.00728 0.00000 0.00401 0.00420 -2.15658 D27 2.06342 0.00209 0.00000 0.00274 0.00245 2.06586 D28 2.16078 -0.00728 0.00000 -0.00401 -0.00420 2.15658 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.05898 -0.00519 0.00000 -0.00127 -0.00175 -2.06074 D31 1.46176 0.01033 0.00000 0.01120 0.01112 1.47288 D32 -1.73125 0.02911 0.00000 0.02789 0.02783 -1.70342 D33 -2.86619 -0.00616 0.00000 0.00344 0.00323 -2.86296 D34 0.22399 0.01261 0.00000 0.02012 0.01994 0.24393 D35 -0.42103 -0.00054 0.00000 0.06444 0.06467 -0.35637 D36 2.66914 0.01823 0.00000 0.08112 0.08138 2.75052 D37 1.72210 -0.03716 0.00000 0.00827 0.00830 1.73040 D38 -0.20289 -0.01474 0.00000 -0.02720 -0.02713 -0.23002 D39 2.77169 0.00333 0.00000 -0.03642 -0.03646 2.73523 D40 -1.47098 -0.01838 0.00000 0.02520 0.02519 -1.44579 D41 2.88721 0.00404 0.00000 -0.01026 -0.01023 2.87698 D42 -0.42140 0.02211 0.00000 -0.01948 -0.01957 -0.44096 Item Value Threshold Converged? Maximum Force 0.087879 0.000450 NO RMS Force 0.020425 0.000300 NO Maximum Displacement 0.133749 0.001800 NO RMS Displacement 0.041507 0.001200 NO Predicted change in Energy= 1.073491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742153 -2.603048 -0.910625 2 1 0 -0.297060 -3.194874 -0.124730 3 1 0 -0.631671 -3.010262 -1.902815 4 6 0 -1.231255 -1.310144 -0.620838 5 1 0 -1.882588 -0.847892 -1.341795 6 6 0 -0.954173 -0.610999 0.560616 7 1 0 -0.529173 -1.152369 1.391174 8 1 0 -1.628227 0.173233 0.866004 9 6 0 0.804203 0.501756 -0.813393 10 1 0 1.792684 0.316974 -0.423143 11 1 0 0.544258 1.548048 -0.831592 12 6 0 0.324568 -0.325571 -1.836570 13 1 0 -0.530194 0.007945 -2.398565 14 6 0 0.915751 -1.553875 -2.206124 15 1 0 1.901388 -1.803628 -1.842614 16 1 0 0.401601 -2.356375 -2.710222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079812 0.000000 3 H 1.078180 1.818690 0.000000 4 C 1.412374 2.161261 2.212096 0.000000 5 H 2.137071 3.082770 2.560348 1.075960 0.000000 6 C 2.485511 2.752799 3.453833 1.400504 2.130080 7 H 2.729122 2.554147 3.783205 2.136821 3.064891 8 H 3.413103 3.754690 4.335219 2.137450 2.445766 9 C 3.469940 3.918177 3.947511 2.731877 3.052803 10 H 3.897379 4.097457 4.374634 3.439593 3.963389 11 H 4.346573 4.868549 4.827889 3.371368 3.448248 12 C 2.679958 3.398487 2.850675 2.206349 2.321456 13 H 3.012670 3.934809 3.060333 2.321456 1.917860 14 C 2.351112 2.914787 2.146526 2.679958 3.012670 15 H 2.914787 3.117670 2.806417 3.398487 3.934809 16 H 2.146526 2.806417 1.465308 2.850675 3.060333 6 7 8 9 10 6 C 0.000000 7 H 1.078671 0.000000 8 H 1.078253 1.800261 0.000000 9 C 2.493594 3.061721 2.974058 0.000000 10 H 3.061721 3.292679 3.658578 1.078671 0.000000 11 H 2.974058 3.658578 3.080851 1.078253 1.800261 12 C 2.731877 3.439593 3.371368 1.400504 2.136821 13 H 3.052803 3.963389 3.448248 2.130080 3.064891 14 C 3.469940 3.897379 4.346573 2.485511 2.729122 15 H 3.918177 4.097457 4.868549 2.752799 2.554147 16 H 3.947511 4.374634 4.827889 3.453833 3.783205 11 12 13 14 15 11 H 0.000000 12 C 2.137450 0.000000 13 H 2.445766 1.075960 0.000000 14 C 3.413103 1.412374 2.137071 0.000000 15 H 3.754690 2.161261 3.082770 1.079812 0.000000 16 H 4.335219 2.212096 2.560348 1.078180 1.818690 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198061 1.241028 1.175556 2 1 0 -1.205888 1.299140 1.558835 3 1 0 0.171800 2.151804 0.732654 4 6 0 0.451481 -0.011032 1.103174 5 1 0 1.517723 -0.014453 0.958930 6 6 0 -0.198061 -1.243461 1.246797 7 1 0 -1.199957 -1.253501 1.646339 8 1 0 0.384163 -2.102198 1.540425 9 6 0 -0.198061 -1.243461 -1.246797 10 1 0 -1.199957 -1.253501 -1.646339 11 1 0 0.384163 -2.102198 -1.540425 12 6 0 0.451481 -0.011032 -1.103174 13 1 0 1.517723 -0.014453 -0.958930 14 6 0 -0.198061 1.241028 -1.175556 15 1 0 -1.205888 1.299140 -1.558835 16 1 0 0.171800 2.151804 -0.732654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384598 3.7339095 2.3325526 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7873006749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000838 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.477885086 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002180787 0.040771569 0.019382383 2 1 0.002961442 0.005714807 -0.002460909 3 1 -0.041731410 -0.010400979 0.020642226 4 6 -0.049075963 -0.075272466 0.050949022 5 1 0.005640876 -0.000216022 0.002612317 6 6 -0.018066294 -0.021244713 -0.018304839 7 1 0.010673228 0.004557025 -0.005514729 8 1 0.010057350 0.007134994 -0.006855773 9 6 -0.000953977 -0.010415512 -0.031676537 10 1 -0.007094706 -0.006687071 0.008369273 11 1 -0.009762665 -0.005407723 0.008631742 12 6 0.086695002 0.010647590 -0.055143473 13 1 0.002197057 -0.002395377 0.005303344 14 6 -0.010585281 0.032692807 0.029357888 15 1 -0.005492674 0.000364782 0.004145203 16 1 0.022357228 0.030156289 -0.029437137 ------------------------------------------------------------------- Cartesian Forces: Max 0.086695002 RMS 0.026261403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086579488 RMS 0.019185858 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 --- -0.01067 0.00653 0.01292 0.01717 0.01927 Eigenvalues --- 0.01996 0.03246 0.03407 0.03793 0.04636 Eigenvalues --- 0.05336 0.05356 0.05695 0.05941 0.06368 Eigenvalues --- 0.07638 0.07815 0.08051 0.08371 0.09043 Eigenvalues --- 0.09176 0.10517 0.11227 0.12304 0.15986 Eigenvalues --- 0.15990 0.17470 0.22011 0.35805 0.36028 Eigenvalues --- 0.36030 0.36030 0.36030 0.36057 0.36059 Eigenvalues --- 0.36059 0.36369 0.36371 0.38909 0.40249 Eigenvalues --- 0.41505 0.439421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 A27 A5 D35 1 0.55204 -0.52780 -0.20950 -0.20950 0.15714 D20 D17 D36 A18 A12 1 -0.15714 -0.15202 0.15202 -0.14258 -0.14258 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00327 0.00327 -0.08155 -0.01067 2 R2 0.00341 0.00341 0.00000 0.00653 3 R3 0.06044 0.06044 0.04655 0.01292 4 R4 -0.52780 -0.52780 0.00000 0.01717 5 R5 -0.00035 -0.00035 0.00000 0.01927 6 R6 -0.06386 -0.06386 -0.00830 0.01996 7 R7 -0.00361 -0.00361 0.00000 0.03246 8 R8 -0.00434 -0.00434 0.00000 0.03407 9 R9 0.55204 0.55204 0.00548 0.03793 10 R10 -0.00361 -0.00361 0.01442 0.04636 11 R11 -0.00434 -0.00434 0.00000 0.05336 12 R12 -0.06386 -0.06386 0.00808 0.05356 13 R13 -0.00035 -0.00035 -0.01638 0.05695 14 R14 0.06044 0.06044 0.00000 0.05941 15 R15 0.00327 0.00327 0.00000 0.06368 16 R16 0.00341 0.00341 0.00854 0.07638 17 A1 0.00462 0.00462 0.00000 0.07815 18 A2 -0.02076 -0.02076 0.00013 0.08051 19 A3 0.08340 0.08340 0.00980 0.08371 20 A4 0.00358 0.00358 -0.00785 0.09043 21 A5 -0.20950 -0.20950 0.00000 0.09176 22 A6 0.06536 0.06536 -0.02850 0.10517 23 A7 -0.01483 -0.01483 0.00000 0.11227 24 A8 0.00508 0.00508 0.00000 0.12304 25 A9 0.00961 0.00961 0.00047 0.15986 26 A10 0.04111 0.04111 0.00000 0.15990 27 A11 0.03163 0.03163 0.00000 0.17470 28 A12 -0.14258 -0.14258 0.01163 0.22011 29 A13 0.02043 0.02043 -0.01091 0.35805 30 A14 0.07382 0.07382 0.00044 0.36028 31 A15 -0.08543 -0.08543 0.00000 0.36030 32 A16 0.07382 0.07382 0.00000 0.36030 33 A17 -0.08543 -0.08543 -0.00214 0.36030 34 A18 -0.14258 -0.14258 -0.00076 0.36057 35 A19 0.02043 0.02043 0.00000 0.36059 36 A20 0.04111 0.04111 0.00000 0.36059 37 A21 0.03163 0.03163 0.00000 0.36369 38 A22 0.00961 0.00961 -0.00426 0.36371 39 A23 0.00508 0.00508 0.00000 0.38909 40 A24 -0.01483 -0.01483 0.00421 0.40249 41 A25 0.06536 0.06536 0.00000 0.41505 42 A26 0.08340 0.08340 -0.04785 0.43942 43 A27 -0.20950 -0.20950 0.000001000.00000 44 A28 -0.02076 -0.02076 0.000001000.00000 45 A29 0.00358 0.00358 0.000001000.00000 46 A30 0.00462 0.00462 0.000001000.00000 47 D1 0.00779 0.00779 0.000001000.00000 48 D2 0.00313 0.00313 0.000001000.00000 49 D3 0.09720 0.09720 0.000001000.00000 50 D4 0.09254 0.09254 0.000001000.00000 51 D5 -0.12454 -0.12454 0.000001000.00000 52 D6 -0.12919 -0.12919 0.000001000.00000 53 D7 -0.01824 -0.01824 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.07561 -0.07561 0.000001000.00000 56 D10 0.05736 0.05736 0.000001000.00000 57 D11 0.07561 0.07561 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01824 0.01824 0.000001000.00000 61 D15 -0.05736 -0.05736 0.000001000.00000 62 D16 0.00935 0.00935 0.000001000.00000 63 D17 -0.15202 -0.15202 0.000001000.00000 64 D18 0.02056 0.02056 0.000001000.00000 65 D19 0.00423 0.00423 0.000001000.00000 66 D20 -0.15714 -0.15714 0.000001000.00000 67 D21 0.01545 0.01545 0.000001000.00000 68 D22 0.00499 0.00499 0.000001000.00000 69 D23 -0.00792 -0.00792 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.01291 -0.01291 0.000001000.00000 73 D27 -0.00499 -0.00499 0.000001000.00000 74 D28 0.01291 0.01291 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00792 0.00792 0.000001000.00000 77 D31 -0.01545 -0.01545 0.000001000.00000 78 D32 -0.02056 -0.02056 0.000001000.00000 79 D33 -0.00423 -0.00423 0.000001000.00000 80 D34 -0.00935 -0.00935 0.000001000.00000 81 D35 0.15714 0.15714 0.000001000.00000 82 D36 0.15202 0.15202 0.000001000.00000 83 D37 0.12919 0.12919 0.000001000.00000 84 D38 -0.00313 -0.00313 0.000001000.00000 85 D39 -0.09254 -0.09254 0.000001000.00000 86 D40 0.12454 0.12454 0.000001000.00000 87 D41 -0.00779 -0.00779 0.000001000.00000 88 D42 -0.09720 -0.09720 0.000001000.00000 RFO step: Lambda0=7.639074191D-02 Lambda=-5.21762535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02772589 RMS(Int)= 0.00735327 Iteration 2 RMS(Cart)= 0.01029143 RMS(Int)= 0.00026974 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00026952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026952 ClnCor: largest displacement from symmetrization is 9.14D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04055 -0.00370 0.00000 -0.00035 -0.00035 2.04020 R2 2.03746 -0.01934 0.00000 -0.00946 -0.00946 2.02800 R3 2.66900 -0.05785 0.00000 0.01223 0.01222 2.68122 R4 4.44296 0.08658 0.00000 -0.05577 -0.05561 4.38735 R5 2.03327 -0.00526 0.00000 -0.00125 -0.00125 2.03202 R6 2.64657 -0.03249 0.00000 -0.04022 -0.04020 2.60637 R7 2.03839 -0.00233 0.00000 -0.00184 -0.00184 2.03655 R8 2.03760 -0.00304 0.00000 -0.00258 -0.00258 2.03502 R9 4.71221 0.02313 0.00000 0.27150 0.27135 4.98356 R10 2.03839 -0.00233 0.00000 -0.00184 -0.00184 2.03655 R11 2.03760 -0.00304 0.00000 -0.00258 -0.00258 2.03502 R12 2.64657 -0.03249 0.00000 -0.04022 -0.04020 2.60637 R13 2.03327 -0.00526 0.00000 -0.00125 -0.00125 2.03202 R14 2.66900 -0.05785 0.00000 0.01223 0.01222 2.68122 R15 2.04055 -0.00370 0.00000 -0.00035 -0.00035 2.04020 R16 2.03746 -0.01934 0.00000 -0.00946 -0.00946 2.02800 A1 2.00482 -0.00453 0.00000 0.00315 0.00316 2.00798 A2 2.08878 -0.00081 0.00000 -0.00622 -0.00681 2.08197 A3 1.93366 -0.02235 0.00000 0.01102 0.01100 1.94466 A4 2.17735 0.00917 0.00000 0.00810 0.00816 2.18551 A5 1.14748 0.03214 0.00000 -0.01979 -0.01985 1.12763 A6 1.51953 0.01057 0.00000 0.03766 0.03773 1.55725 A7 2.05492 -0.00278 0.00000 -0.00338 -0.00342 2.05149 A8 2.16706 0.00818 0.00000 0.00192 0.00189 2.16895 A9 2.06071 -0.00495 0.00000 0.00196 0.00191 2.06262 A10 2.06798 -0.00357 0.00000 0.01425 0.01384 2.08183 A11 2.06955 -0.00173 0.00000 0.01197 0.01084 2.08039 A12 1.46807 0.02261 0.00000 -0.02583 -0.02593 1.44213 A13 1.97497 0.00826 0.00000 0.01256 0.01186 1.98683 A14 1.95024 -0.02583 0.00000 -0.00089 -0.00075 1.94949 A15 1.84660 -0.00200 0.00000 -0.03656 -0.03626 1.81034 A16 1.95024 -0.02583 0.00000 -0.00089 -0.00075 1.94949 A17 1.84660 -0.00200 0.00000 -0.03656 -0.03626 1.81034 A18 1.46807 0.02261 0.00000 -0.02583 -0.02593 1.44213 A19 1.97497 0.00826 0.00000 0.01256 0.01186 1.98683 A20 2.06798 -0.00357 0.00000 0.01425 0.01384 2.08183 A21 2.06955 -0.00173 0.00000 0.01197 0.01084 2.08039 A22 2.06071 -0.00495 0.00000 0.00196 0.00191 2.06262 A23 2.16706 0.00818 0.00000 0.00192 0.00189 2.16895 A24 2.05492 -0.00278 0.00000 -0.00338 -0.00342 2.05149 A25 1.51953 0.01057 0.00000 0.03766 0.03773 1.55725 A26 1.93366 -0.02235 0.00000 0.01102 0.01100 1.94466 A27 1.14748 0.03214 0.00000 -0.01979 -0.01985 1.12763 A28 2.08878 -0.00081 0.00000 -0.00622 -0.00681 2.08197 A29 2.17735 0.00917 0.00000 0.00810 0.00816 2.18551 A30 2.00482 -0.00453 0.00000 0.00315 0.00316 2.00798 D1 -2.87698 -0.00193 0.00000 0.01077 0.01074 -2.86624 D2 0.23002 0.01371 0.00000 0.02853 0.02847 0.25849 D3 0.44096 -0.02878 0.00000 -0.02543 -0.02544 0.41552 D4 -2.73523 -0.01313 0.00000 -0.00767 -0.00771 -2.74294 D5 1.44579 0.01796 0.00000 -0.02336 -0.02339 1.42240 D6 -1.73040 0.03360 0.00000 -0.00560 -0.00566 -1.73606 D7 -2.10695 0.00024 0.00000 -0.01058 -0.01097 -2.11792 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.89895 0.01061 0.00000 -0.00517 -0.00535 1.89359 D10 2.27729 -0.01037 0.00000 -0.00541 -0.00562 2.27167 D11 -1.89895 -0.01061 0.00000 0.00517 0.00535 -1.89359 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10695 -0.00024 0.00000 0.01058 0.01097 2.11792 D15 -2.27729 0.01037 0.00000 0.00541 0.00562 -2.27167 D16 -0.24393 -0.00954 0.00000 -0.01413 -0.01393 -0.25786 D17 -2.75052 -0.01736 0.00000 -0.08274 -0.08304 -2.83356 D18 1.70342 -0.02714 0.00000 -0.02769 -0.02774 1.67568 D19 2.86296 0.00619 0.00000 0.00358 0.00381 2.86677 D20 0.35637 -0.00163 0.00000 -0.06502 -0.06530 0.29107 D21 -1.47288 -0.01141 0.00000 -0.00997 -0.01000 -1.48288 D22 -2.06586 -0.00259 0.00000 -0.00505 -0.00477 -2.07063 D23 2.06074 0.00415 0.00000 0.00434 0.00474 2.06547 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.15658 0.00674 0.00000 0.00939 0.00950 -2.14708 D27 2.06586 0.00259 0.00000 0.00505 0.00477 2.07063 D28 2.15658 -0.00674 0.00000 -0.00939 -0.00950 2.14708 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06074 -0.00415 0.00000 -0.00434 -0.00474 -2.06547 D31 1.47288 0.01141 0.00000 0.00997 0.01000 1.48288 D32 -1.70342 0.02714 0.00000 0.02769 0.02774 -1.67568 D33 -2.86296 -0.00619 0.00000 -0.00358 -0.00381 -2.86677 D34 0.24393 0.00954 0.00000 0.01413 0.01393 0.25786 D35 -0.35637 0.00163 0.00000 0.06502 0.06530 -0.29107 D36 2.75052 0.01736 0.00000 0.08274 0.08304 2.83356 D37 1.73040 -0.03360 0.00000 0.00560 0.00566 1.73606 D38 -0.23002 -0.01371 0.00000 -0.02853 -0.02847 -0.25849 D39 2.73523 0.01313 0.00000 0.00767 0.00771 2.74294 D40 -1.44579 -0.01796 0.00000 0.02336 0.02339 -1.42240 D41 2.87698 0.00193 0.00000 -0.01077 -0.01074 2.86624 D42 -0.44096 0.02878 0.00000 0.02543 0.02544 -0.41552 Item Value Threshold Converged? Maximum Force 0.086579 0.000450 NO RMS Force 0.019186 0.000300 NO Maximum Displacement 0.102858 0.001800 NO RMS Displacement 0.036483 0.001200 NO Predicted change in Energy=-1.051140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727544 -2.597510 -0.914148 2 1 0 -0.293138 -3.201530 -0.131813 3 1 0 -0.606151 -2.984809 -1.907607 4 6 0 -1.256818 -1.320971 -0.592541 5 1 0 -1.905072 -0.855535 -1.313238 6 6 0 -1.008603 -0.652202 0.587888 7 1 0 -0.583469 -1.190335 1.419214 8 1 0 -1.655965 0.157652 0.878995 9 6 0 0.851028 0.524629 -0.865242 10 1 0 1.838068 0.342089 -0.472995 11 1 0 0.564005 1.562518 -0.855708 12 6 0 0.353231 -0.302083 -1.850646 13 1 0 -0.503316 0.031539 -2.408581 14 6 0 0.909608 -1.561470 -2.193432 15 1 0 1.900094 -1.813585 -1.845622 16 1 0 0.381999 -2.359477 -2.679755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079628 0.000000 3 H 1.073172 1.816147 0.000000 4 C 1.418842 2.162742 2.218361 0.000000 5 H 2.140168 3.081848 2.564035 1.075299 0.000000 6 C 2.473728 2.743890 3.439552 1.379230 2.111701 7 H 2.728640 2.556342 3.779999 2.125470 3.053689 8 H 3.415882 3.763395 4.329241 2.123927 2.427857 9 C 3.498862 3.966270 3.940311 2.814893 3.114746 10 H 3.926605 4.149179 4.370420 3.515449 4.018882 11 H 4.356300 4.894372 4.811854 3.420404 3.486066 12 C 2.704457 3.432051 2.849680 2.283247 2.386430 13 H 3.032409 3.959871 3.059396 2.386430 1.987862 14 C 2.321683 2.895974 2.098836 2.704457 3.032409 15 H 2.895974 3.110274 2.767105 3.432051 3.959871 16 H 2.098836 2.767105 1.401318 2.849680 3.059396 6 7 8 9 10 6 C 0.000000 7 H 1.077696 0.000000 8 H 1.076887 1.805313 0.000000 9 C 2.637185 3.196502 3.076044 0.000000 10 H 3.196502 3.434039 3.751022 1.077696 0.000000 11 H 3.076044 3.751022 3.148191 1.076887 1.805313 12 C 2.814893 3.515449 3.420404 1.379230 2.125470 13 H 3.114746 4.018882 3.486066 2.111701 3.053689 14 C 3.498862 3.926605 4.356300 2.473728 2.728640 15 H 3.966270 4.149179 4.894372 2.743890 2.556342 16 H 3.940311 4.370420 4.811854 3.439552 3.779999 11 12 13 14 15 11 H 0.000000 12 C 2.123927 0.000000 13 H 2.427857 1.075299 0.000000 14 C 3.415882 1.418842 2.140168 0.000000 15 H 3.763395 2.162742 3.081848 1.079628 0.000000 16 H 4.329241 2.218361 2.564035 1.073172 1.816147 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197213 1.239755 1.160842 2 1 0 -1.199491 1.314371 1.555137 3 1 0 0.177743 2.133812 0.700659 4 6 0 0.448863 -0.023308 1.141624 5 1 0 1.513909 -0.034812 0.993931 6 6 0 -0.197213 -1.228937 1.318592 7 1 0 -1.198524 -1.236839 1.717019 8 1 0 0.379746 -2.101590 1.574096 9 6 0 -0.197213 -1.228937 -1.318592 10 1 0 -1.198524 -1.236839 -1.717019 11 1 0 0.379746 -2.101590 -1.574096 12 6 0 0.448863 -0.023308 -1.141624 13 1 0 1.513909 -0.034812 -0.993931 14 6 0 -0.197213 1.239755 -1.160842 15 1 0 -1.199491 1.314371 -1.555137 16 1 0 0.177743 2.133812 -0.700659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845953 3.5695076 2.2768629 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6902111278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.64D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001988 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.486620424 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021111687 0.034223222 0.012682001 2 1 0.002029534 0.004814532 -0.002430226 3 1 -0.047623655 -0.015280563 0.020116764 4 6 -0.040214896 -0.050946433 0.044304445 5 1 0.005093977 0.000774133 0.001185363 6 6 -0.027432149 -0.026984889 -0.013814516 7 1 0.011542440 0.005028545 -0.004840360 8 1 0.009948385 0.006892758 -0.005986346 9 6 0.006096466 -0.005766946 -0.040014039 10 1 -0.006862614 -0.006618740 0.009541492 11 1 -0.008935179 -0.005057343 0.008769418 12 6 0.066270752 0.016440971 -0.038904274 13 1 0.000462002 -0.002157124 0.004804824 14 6 -0.011566771 0.013543286 0.038217204 15 1 -0.004907375 0.000424642 0.002990329 16 1 0.024987395 0.030669949 -0.036622079 ------------------------------------------------------------------- Cartesian Forces: Max 0.066270752 RMS 0.023234837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070449266 RMS 0.016543694 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 --- -0.02122 0.00632 0.01720 0.01874 0.01926 Eigenvalues --- 0.02695 0.03221 0.03411 0.04088 0.05190 Eigenvalues --- 0.05193 0.05269 0.05748 0.06430 0.07219 Eigenvalues --- 0.07881 0.07982 0.08149 0.08649 0.08936 Eigenvalues --- 0.09229 0.11189 0.11690 0.12241 0.15997 Eigenvalues --- 0.16014 0.17458 0.21931 0.36002 0.36028 Eigenvalues --- 0.36030 0.36030 0.36035 0.36058 0.36059 Eigenvalues --- 0.36059 0.36369 0.36378 0.39080 0.40355 Eigenvalues --- 0.41573 0.448061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 A27 A5 D17 1 0.56048 -0.50467 -0.20630 -0.20630 -0.15526 D36 D35 D20 A18 A12 1 0.15526 0.15516 -0.15516 -0.14815 -0.14815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00305 0.00305 -0.06791 -0.02122 2 R2 0.00174 0.00174 0.00000 0.00632 3 R3 0.06012 0.06012 0.00000 0.01720 4 R4 -0.50467 -0.50467 -0.00651 0.01874 5 R5 -0.00050 -0.00050 0.00000 0.01926 6 R6 -0.06573 -0.06573 -0.02898 0.02695 7 R7 -0.00369 -0.00369 0.00000 0.03221 8 R8 -0.00449 -0.00449 0.00000 0.03411 9 R9 0.56048 0.56048 -0.01212 0.04088 10 R10 -0.00369 -0.00369 0.00301 0.05190 11 R11 -0.00449 -0.00449 0.00000 0.05193 12 R12 -0.06573 -0.06573 0.00800 0.05269 13 R13 -0.00050 -0.00050 0.00000 0.05748 14 R14 0.06012 0.06012 0.00000 0.06430 15 R15 0.00305 0.00305 0.01431 0.07219 16 R16 0.00174 0.00174 0.00806 0.07881 17 A1 0.00994 0.00994 0.00000 0.07982 18 A2 -0.02169 -0.02169 0.00636 0.08149 19 A3 0.09064 0.09064 -0.01422 0.08649 20 A4 0.00237 0.00237 -0.00387 0.08936 21 A5 -0.20630 -0.20630 0.00000 0.09229 22 A6 0.05927 0.05927 0.00000 0.11189 23 A7 -0.01635 -0.01635 0.03790 0.11690 24 A8 0.00821 0.00821 0.00000 0.12241 25 A9 0.00815 0.00815 0.00000 0.15997 26 A10 0.04105 0.04105 0.00162 0.16014 27 A11 0.02640 0.02640 0.00000 0.17458 28 A12 -0.14815 -0.14815 0.00887 0.21931 29 A13 0.01854 0.01854 -0.01146 0.36002 30 A14 0.08255 0.08255 -0.00018 0.36028 31 A15 -0.09314 -0.09314 0.00000 0.36030 32 A16 0.08255 0.08255 0.00000 0.36030 33 A17 -0.09314 -0.09314 0.00227 0.36035 34 A18 -0.14815 -0.14815 0.00102 0.36058 35 A19 0.01854 0.01854 0.00000 0.36059 36 A20 0.04105 0.04105 0.00000 0.36059 37 A21 0.02640 0.02640 0.00000 0.36369 38 A22 0.00815 0.00815 -0.00390 0.36378 39 A23 0.00821 0.00821 0.00000 0.39080 40 A24 -0.01635 -0.01635 -0.00190 0.40355 41 A25 0.05927 0.05927 0.00000 0.41573 42 A26 0.09064 0.09064 -0.03956 0.44806 43 A27 -0.20630 -0.20630 0.000001000.00000 44 A28 -0.02169 -0.02169 0.000001000.00000 45 A29 0.00237 0.00237 0.000001000.00000 46 A30 0.00994 0.00994 0.000001000.00000 47 D1 -0.00346 -0.00346 0.000001000.00000 48 D2 -0.00314 -0.00314 0.000001000.00000 49 D3 0.08048 0.08048 0.000001000.00000 50 D4 0.08080 0.08080 0.000001000.00000 51 D5 -0.14055 -0.14055 0.000001000.00000 52 D6 -0.14023 -0.14023 0.000001000.00000 53 D7 -0.02317 -0.02317 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.07477 -0.07477 0.000001000.00000 56 D10 0.05160 0.05160 0.000001000.00000 57 D11 0.07477 0.07477 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.02317 0.02317 0.000001000.00000 61 D15 -0.05160 -0.05160 0.000001000.00000 62 D16 0.01615 0.01615 0.000001000.00000 63 D17 -0.15526 -0.15526 0.000001000.00000 64 D18 0.03247 0.03247 0.000001000.00000 65 D19 0.01626 0.01626 0.000001000.00000 66 D20 -0.15516 -0.15516 0.000001000.00000 67 D21 0.03257 0.03257 0.000001000.00000 68 D22 0.00665 0.00665 0.000001000.00000 69 D23 -0.00217 -0.00217 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00882 -0.00882 0.000001000.00000 73 D27 -0.00665 -0.00665 0.000001000.00000 74 D28 0.00882 0.00882 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00217 0.00217 0.000001000.00000 77 D31 -0.03257 -0.03257 0.000001000.00000 78 D32 -0.03247 -0.03247 0.000001000.00000 79 D33 -0.01626 -0.01626 0.000001000.00000 80 D34 -0.01615 -0.01615 0.000001000.00000 81 D35 0.15516 0.15516 0.000001000.00000 82 D36 0.15526 0.15526 0.000001000.00000 83 D37 0.14023 0.14023 0.000001000.00000 84 D38 0.00314 0.00314 0.000001000.00000 85 D39 -0.08080 -0.08080 0.000001000.00000 86 D40 0.14055 0.14055 0.000001000.00000 87 D41 0.00346 0.00346 0.000001000.00000 88 D42 -0.08048 -0.08048 0.000001000.00000 RFO step: Lambda0=5.812995146D-02 Lambda=-3.51008022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.02830423 RMS(Int)= 0.00541997 Iteration 2 RMS(Cart)= 0.00770682 RMS(Int)= 0.00038260 Iteration 3 RMS(Cart)= 0.00001163 RMS(Int)= 0.00038255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038255 ClnCor: largest displacement from symmetrization is 5.24D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04020 -0.00364 0.00000 -0.00075 -0.00075 2.03945 R2 2.02800 -0.01849 0.00000 -0.00711 -0.00711 2.02090 R3 2.68122 -0.03835 0.00000 0.01679 0.01680 2.69802 R4 4.38735 0.07045 0.00000 -0.10938 -0.10920 4.27814 R5 2.03202 -0.00353 0.00000 -0.00078 -0.00078 2.03124 R6 2.60637 -0.03235 0.00000 -0.03657 -0.03654 2.56983 R7 2.03655 -0.00169 0.00000 -0.00180 -0.00180 2.03475 R8 2.03502 -0.00242 0.00000 -0.00240 -0.00240 2.03262 R9 4.98356 0.02250 0.00000 0.25236 0.25218 5.23574 R10 2.03655 -0.00169 0.00000 -0.00180 -0.00180 2.03475 R11 2.03502 -0.00242 0.00000 -0.00240 -0.00240 2.03262 R12 2.60637 -0.03235 0.00000 -0.03657 -0.03654 2.56983 R13 2.03202 -0.00353 0.00000 -0.00078 -0.00078 2.03124 R14 2.68122 -0.03835 0.00000 0.01679 0.01680 2.69802 R15 2.04020 -0.00364 0.00000 -0.00075 -0.00075 2.03945 R16 2.02800 -0.01849 0.00000 -0.00711 -0.00711 2.02090 A1 2.00798 -0.00480 0.00000 0.00748 0.00739 2.01537 A2 2.08197 -0.00049 0.00000 -0.00455 -0.00535 2.07662 A3 1.94466 -0.01870 0.00000 0.01659 0.01647 1.96113 A4 2.18551 0.00885 0.00000 0.00253 0.00245 2.18796 A5 1.12763 0.03361 0.00000 -0.01360 -0.01357 1.11406 A6 1.55725 0.00948 0.00000 0.03470 0.03483 1.59208 A7 2.05149 -0.00175 0.00000 -0.00634 -0.00636 2.04513 A8 2.16895 0.00543 0.00000 0.00386 0.00385 2.17280 A9 2.06262 -0.00351 0.00000 0.00264 0.00262 2.06524 A10 2.08183 -0.00218 0.00000 0.01705 0.01647 2.09829 A11 2.08039 -0.00060 0.00000 0.01219 0.01046 2.09085 A12 1.44213 0.01770 0.00000 -0.03589 -0.03605 1.40608 A13 1.98683 0.00675 0.00000 0.01167 0.01078 1.99761 A14 1.94949 -0.02356 0.00000 0.00193 0.00221 1.95169 A15 1.81034 -0.00168 0.00000 -0.04054 -0.04012 1.77023 A16 1.94949 -0.02356 0.00000 0.00193 0.00221 1.95169 A17 1.81034 -0.00168 0.00000 -0.04054 -0.04012 1.77023 A18 1.44213 0.01770 0.00000 -0.03589 -0.03605 1.40608 A19 1.98683 0.00675 0.00000 0.01167 0.01078 1.99761 A20 2.08183 -0.00218 0.00000 0.01705 0.01647 2.09829 A21 2.08039 -0.00060 0.00000 0.01219 0.01046 2.09085 A22 2.06262 -0.00351 0.00000 0.00264 0.00262 2.06524 A23 2.16895 0.00543 0.00000 0.00386 0.00385 2.17280 A24 2.05149 -0.00175 0.00000 -0.00634 -0.00636 2.04513 A25 1.55725 0.00948 0.00000 0.03470 0.03483 1.59208 A26 1.94466 -0.01870 0.00000 0.01659 0.01647 1.96113 A27 1.12763 0.03361 0.00000 -0.01360 -0.01357 1.11406 A28 2.08197 -0.00049 0.00000 -0.00455 -0.00535 2.07662 A29 2.18551 0.00885 0.00000 0.00253 0.00245 2.18796 A30 2.00798 -0.00480 0.00000 0.00748 0.00739 2.01537 D1 -2.86624 -0.00023 0.00000 0.00759 0.00758 -2.85866 D2 0.25849 0.01117 0.00000 0.01937 0.01933 0.27782 D3 0.41552 -0.03188 0.00000 -0.04221 -0.04218 0.37334 D4 -2.74294 -0.02048 0.00000 -0.03043 -0.03043 -2.77336 D5 1.42240 0.01601 0.00000 -0.03189 -0.03192 1.39048 D6 -1.73606 0.02741 0.00000 -0.02012 -0.02016 -1.75623 D7 -2.11792 0.00043 0.00000 -0.01436 -0.01480 -2.13272 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.89359 0.01002 0.00000 -0.00109 -0.00130 1.89229 D10 2.27167 -0.00959 0.00000 -0.01327 -0.01350 2.25817 D11 -1.89359 -0.01002 0.00000 0.00109 0.00130 -1.89229 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.11792 -0.00043 0.00000 0.01436 0.01480 2.13272 D15 -2.27167 0.00959 0.00000 0.01327 0.01350 -2.25817 D16 -0.25786 -0.00542 0.00000 -0.00043 -0.00016 -0.25802 D17 -2.83356 -0.01518 0.00000 -0.08288 -0.08322 -2.91678 D18 1.67568 -0.02290 0.00000 -0.01670 -0.01673 1.65895 D19 2.86677 0.00607 0.00000 0.01134 0.01164 2.87840 D20 0.29107 -0.00370 0.00000 -0.07111 -0.07143 0.21965 D21 -1.48288 -0.01141 0.00000 -0.00494 -0.00494 -1.48781 D22 -2.07063 -0.00277 0.00000 -0.00479 -0.00437 -2.07500 D23 2.06547 0.00308 0.00000 0.00571 0.00636 2.07184 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.14708 0.00585 0.00000 0.01050 0.01073 -2.13635 D27 2.07063 0.00277 0.00000 0.00479 0.00437 2.07500 D28 2.14708 -0.00585 0.00000 -0.01050 -0.01073 2.13635 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.06547 -0.00308 0.00000 -0.00571 -0.00636 -2.07184 D31 1.48288 0.01141 0.00000 0.00494 0.00494 1.48781 D32 -1.67568 0.02290 0.00000 0.01670 0.01673 -1.65895 D33 -2.86677 -0.00607 0.00000 -0.01134 -0.01164 -2.87840 D34 0.25786 0.00542 0.00000 0.00043 0.00016 0.25802 D35 -0.29107 0.00370 0.00000 0.07111 0.07143 -0.21965 D36 2.83356 0.01518 0.00000 0.08288 0.08322 2.91678 D37 1.73606 -0.02741 0.00000 0.02012 0.02016 1.75623 D38 -0.25849 -0.01117 0.00000 -0.01937 -0.01933 -0.27782 D39 2.74294 0.02048 0.00000 0.03043 0.03043 2.77336 D40 -1.42240 -0.01601 0.00000 0.03189 0.03192 -1.39048 D41 2.86624 0.00023 0.00000 -0.00759 -0.00758 2.85866 D42 -0.41552 0.03188 0.00000 0.04221 0.04218 -0.37334 Item Value Threshold Converged? Maximum Force 0.070449 0.000450 NO RMS Force 0.016544 0.000300 NO Maximum Displacement 0.102950 0.001800 NO RMS Displacement 0.033831 0.001200 NO Predicted change in Energy=-6.542343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700860 -2.586689 -0.923674 2 1 0 -0.282777 -3.206976 -0.145735 3 1 0 -0.578428 -2.954118 -1.920493 4 6 0 -1.268027 -1.324482 -0.572149 5 1 0 -1.905289 -0.853280 -1.298262 6 6 0 -1.060138 -0.689898 0.612502 7 1 0 -0.637948 -1.223995 1.446694 8 1 0 -1.677994 0.146924 0.886238 9 6 0 0.893596 0.546485 -0.914161 10 1 0 1.880307 0.369635 -0.521091 11 1 0 0.576264 1.573488 -0.875257 12 6 0 0.371226 -0.287112 -1.853074 13 1 0 -0.493099 0.040397 -2.401759 14 6 0 0.895542 -1.576437 -2.171115 15 1 0 1.892760 -1.830229 -1.845717 16 1 0 0.352822 -2.364794 -2.648179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079231 0.000000 3 H 1.069412 1.816897 0.000000 4 C 1.427730 2.167102 2.224700 0.000000 5 H 2.143752 3.082329 2.561494 1.074884 0.000000 6 C 2.467130 2.741331 3.431442 1.359894 2.095708 7 H 2.734875 2.567916 3.786135 2.117268 3.046041 8 H 3.420996 3.776274 4.324725 2.111872 2.413320 9 C 3.515559 4.007843 3.928584 2.879254 3.152877 10 H 3.945168 4.196663 4.364749 3.575562 4.053425 11 H 4.352065 4.911517 4.788011 3.448408 3.496605 12 C 2.702074 3.445044 2.831838 2.324662 2.410577 13 H 3.021503 3.959711 3.034142 2.410577 2.002659 14 C 2.263895 2.854691 2.033077 2.702074 3.021503 15 H 2.854691 3.085180 2.715785 3.445044 3.959711 16 H 2.033077 2.715785 1.320627 2.831838 3.034142 6 7 8 9 10 6 C 0.000000 7 H 1.076745 0.000000 8 H 1.075616 1.809758 0.000000 9 C 2.770635 3.324735 3.164515 0.000000 10 H 3.324735 3.571196 3.832973 1.076745 0.000000 11 H 3.164515 3.832973 3.196816 1.075616 1.809758 12 C 2.879254 3.575562 3.448408 1.359894 2.117268 13 H 3.152877 4.053425 3.496605 2.095708 3.046041 14 C 3.515559 3.945168 4.352065 2.467130 2.734875 15 H 4.007843 4.196663 4.911517 2.741331 2.567916 16 H 3.928584 4.364749 4.788011 3.431442 3.786135 11 12 13 14 15 11 H 0.000000 12 C 2.111872 0.000000 13 H 2.413320 1.074884 0.000000 14 C 3.420996 1.427730 2.143752 0.000000 15 H 3.776274 2.167102 3.082329 1.079231 0.000000 16 H 4.324725 2.224700 2.561494 1.069412 1.816897 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196299 1.239149 1.131947 2 1 0 -1.189719 1.335216 1.542590 3 1 0 0.193227 2.116345 0.660314 4 6 0 0.444448 -0.036364 1.162331 5 1 0 1.507025 -0.055956 1.001330 6 6 0 -0.196299 -1.214936 1.385317 7 1 0 -1.195857 -1.221169 1.785598 8 1 0 0.374222 -2.101529 1.598408 9 6 0 -0.196299 -1.214936 -1.385317 10 1 0 -1.195857 -1.221169 -1.785598 11 1 0 0.374222 -2.101529 -1.598408 12 6 0 0.444448 -0.036364 -1.162331 13 1 0 1.507025 -0.055956 -1.001330 14 6 0 -0.196299 1.239149 -1.131947 15 1 0 -1.189719 1.335216 -1.542590 16 1 0 0.193227 2.116345 -0.660314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4292198 3.4679706 2.2422700 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3034267367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002476 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.491339387 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034547256 0.029158046 0.008595866 2 1 0.001305075 0.003891464 -0.002461109 3 1 -0.055369273 -0.021202137 0.022341194 4 6 -0.037287233 -0.036249437 0.037009713 5 1 0.003814296 0.000767248 0.001373812 6 6 -0.030566037 -0.027035194 -0.008632202 7 1 0.011691424 0.004942128 -0.004247432 8 1 0.008925357 0.005898056 -0.004798709 9 6 0.010138075 -0.001276376 -0.040438713 10 1 -0.006346639 -0.006472915 0.009847652 11 1 -0.007391880 -0.004427995 0.007951708 12 6 0.051368595 0.019854706 -0.032266645 13 1 0.000605734 -0.001263229 0.003881008 14 6 -0.011480400 0.000030325 0.044562237 15 1 -0.004354434 0.000309952 0.001961276 16 1 0.030400085 0.033075358 -0.044679654 ------------------------------------------------------------------- Cartesian Forces: Max 0.055369273 RMS 0.022640623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067022773 RMS 0.015978710 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 --- 0.00619 0.01497 0.01726 0.01926 0.02382 Eigenvalues --- 0.03169 0.03391 0.03584 0.04113 0.04993 Eigenvalues --- 0.05076 0.05169 0.05565 0.06484 0.07212 Eigenvalues --- 0.07628 0.08185 0.08379 0.08631 0.08950 Eigenvalues --- 0.09342 0.11144 0.11372 0.12189 0.16000 Eigenvalues --- 0.16016 0.17491 0.21888 0.36007 0.36028 Eigenvalues --- 0.36030 0.36030 0.36036 0.36059 0.36059 Eigenvalues --- 0.36060 0.36369 0.36387 0.39179 0.41050 Eigenvalues --- 0.41631 0.448541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D9 D11 D8 D15 1 0.28112 0.26472 0.26472 0.24833 0.23575 D10 D7 D14 D25 D28 1 0.23575 0.21935 0.21935 0.20125 0.19730 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00282 0.00282 -0.06899 0.03584 2 R2 0.00098 0.00098 0.02472 0.01497 3 R3 0.06038 0.06038 0.00000 0.01726 4 R4 -0.48944 -0.48944 0.00000 0.01926 5 R5 -0.00052 -0.00052 -0.03084 0.02382 6 R6 -0.06472 -0.06472 0.00000 0.03169 7 R7 -0.00369 -0.00369 0.00000 0.03391 8 R8 -0.00451 -0.00451 0.00000 0.00619 9 R9 0.55439 0.55439 -0.01736 0.04113 10 R10 -0.00369 -0.00369 0.00000 0.04993 11 R11 -0.00451 -0.00451 0.00815 0.05076 12 R12 -0.06472 -0.06472 0.00651 0.05169 13 R13 -0.00052 -0.00052 0.00000 0.05565 14 R14 0.06038 0.06038 0.00000 0.06484 15 R15 0.00282 0.00282 0.01384 0.07212 16 R16 0.00098 0.00098 0.00540 0.07628 17 A1 0.01623 0.01623 0.00000 0.08185 18 A2 -0.02194 -0.02194 0.00335 0.08379 19 A3 0.09800 0.09800 0.01438 0.08631 20 A4 -0.00001 -0.00001 0.00688 0.08950 21 A5 -0.20330 -0.20330 0.00000 0.09342 22 A6 0.05152 0.05152 0.00000 0.11144 23 A7 -0.01879 -0.01879 0.02923 0.11372 24 A8 0.01277 0.01277 0.00000 0.12189 25 A9 0.00603 0.00603 0.00000 0.16000 26 A10 0.04028 0.04028 0.00153 0.16016 27 A11 0.01893 0.01893 0.00000 0.17491 28 A12 -0.15474 -0.15474 0.00702 0.21888 29 A13 0.01589 0.01589 -0.01256 0.36007 30 A14 0.09292 0.09292 0.00036 0.36028 31 A15 -0.09968 -0.09968 0.00000 0.36030 32 A16 0.09292 0.09292 0.00000 0.36030 33 A17 -0.09968 -0.09968 0.00409 0.36036 34 A18 -0.15474 -0.15474 0.00000 0.36059 35 A19 0.01589 0.01589 0.00000 0.36059 36 A20 0.04028 0.04028 0.00210 0.36060 37 A21 0.01893 0.01893 0.00000 0.36369 38 A22 0.00603 0.00603 -0.00351 0.36387 39 A23 0.01277 0.01277 0.00000 0.39179 40 A24 -0.01879 -0.01879 -0.00461 0.41050 41 A25 0.05152 0.05152 0.00000 0.41631 42 A26 0.09800 0.09800 -0.02916 0.44854 43 A27 -0.20330 -0.20330 0.000001000.00000 44 A28 -0.02194 -0.02194 0.000001000.00000 45 A29 -0.00001 -0.00001 0.000001000.00000 46 A30 0.01623 0.01623 0.000001000.00000 47 D1 -0.01577 -0.01577 0.000001000.00000 48 D2 -0.01234 -0.01234 0.000001000.00000 49 D3 0.06333 0.06333 0.000001000.00000 50 D4 0.06675 0.06675 0.000001000.00000 51 D5 -0.15746 -0.15746 0.000001000.00000 52 D6 -0.15404 -0.15404 0.000001000.00000 53 D7 -0.02907 -0.02907 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.07361 -0.07361 0.000001000.00000 56 D10 0.04454 0.04454 0.000001000.00000 57 D11 0.07361 0.07361 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.02907 0.02907 0.000001000.00000 61 D15 -0.04454 -0.04454 0.000001000.00000 62 D16 0.02593 0.02593 0.000001000.00000 63 D17 -0.15449 -0.15449 0.000001000.00000 64 D18 0.04831 0.04831 0.000001000.00000 65 D19 0.02933 0.02933 0.000001000.00000 66 D20 -0.15110 -0.15110 0.000001000.00000 67 D21 0.05171 0.05171 0.000001000.00000 68 D22 0.01028 0.01028 0.000001000.00000 69 D23 0.00565 0.00565 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00462 -0.00462 0.000001000.00000 73 D27 -0.01028 -0.01028 0.000001000.00000 74 D28 0.00462 0.00462 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00565 -0.00565 0.000001000.00000 77 D31 -0.05171 -0.05171 0.000001000.00000 78 D32 -0.04831 -0.04831 0.000001000.00000 79 D33 -0.02933 -0.02933 0.000001000.00000 80 D34 -0.02593 -0.02593 0.000001000.00000 81 D35 0.15110 0.15110 0.000001000.00000 82 D36 0.15449 0.15449 0.000001000.00000 83 D37 0.15404 0.15404 0.000001000.00000 84 D38 0.01234 0.01234 0.000001000.00000 85 D39 -0.06675 -0.06675 0.000001000.00000 86 D40 0.15746 0.15746 0.000001000.00000 87 D41 0.01577 0.01577 0.000001000.00000 88 D42 -0.06333 -0.06333 0.000001000.00000 RFO step: Lambda0=8.920032936D-02 Lambda=-4.19317107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.03215236 RMS(Int)= 0.00458350 Iteration 2 RMS(Cart)= 0.00660070 RMS(Int)= 0.00041420 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00041417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041417 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03945 -0.00351 0.00000 -0.00030 -0.00030 2.03915 R2 2.02090 -0.01988 0.00000 -0.00593 -0.00593 2.01496 R3 2.69802 -0.02381 0.00000 0.02180 0.02181 2.71983 R4 4.27814 0.06702 0.00000 -0.12329 -0.12310 4.15504 R5 2.03124 -0.00285 0.00000 -0.00066 -0.00066 2.03057 R6 2.56983 -0.02812 0.00000 -0.03000 -0.02996 2.53987 R7 2.03475 -0.00116 0.00000 -0.00153 -0.00153 2.03322 R8 2.03262 -0.00176 0.00000 -0.00195 -0.00195 2.03067 R9 5.23574 0.02223 0.00000 0.24402 0.24384 5.47958 R10 2.03475 -0.00116 0.00000 -0.00153 -0.00153 2.03322 R11 2.03262 -0.00176 0.00000 -0.00195 -0.00195 2.03067 R12 2.56983 -0.02812 0.00000 -0.03000 -0.02996 2.53987 R13 2.03124 -0.00285 0.00000 -0.00066 -0.00066 2.03057 R14 2.69802 -0.02381 0.00000 0.02180 0.02181 2.71983 R15 2.03945 -0.00351 0.00000 -0.00030 -0.00030 2.03915 R16 2.02090 -0.01988 0.00000 -0.00593 -0.00593 2.01496 A1 2.01537 -0.00596 0.00000 0.00782 0.00788 2.02325 A2 2.07662 -0.00028 0.00000 -0.00548 -0.00635 2.07027 A3 1.96113 -0.01722 0.00000 0.02426 0.02409 1.98522 A4 2.18796 0.00899 0.00000 0.00069 0.00080 2.18876 A5 1.11406 0.03837 0.00000 -0.02006 -0.02006 1.09400 A6 1.59208 0.00866 0.00000 0.02887 0.02908 1.62116 A7 2.04513 -0.00129 0.00000 -0.00744 -0.00744 2.03769 A8 2.17280 0.00451 0.00000 0.00560 0.00559 2.17839 A9 2.06524 -0.00319 0.00000 0.00186 0.00187 2.06711 A10 2.09829 -0.00200 0.00000 0.01608 0.01568 2.11397 A11 2.09085 -0.00023 0.00000 0.00830 0.00634 2.09719 A12 1.40608 0.01603 0.00000 -0.04349 -0.04363 1.36245 A13 1.99761 0.00560 0.00000 0.00871 0.00812 2.00573 A14 1.95169 -0.02291 0.00000 0.01274 0.01301 1.96470 A15 1.77023 -0.00062 0.00000 -0.03982 -0.03940 1.73083 A16 1.95169 -0.02291 0.00000 0.01274 0.01301 1.96470 A17 1.77023 -0.00062 0.00000 -0.03982 -0.03940 1.73083 A18 1.40608 0.01603 0.00000 -0.04349 -0.04363 1.36245 A19 1.99761 0.00560 0.00000 0.00871 0.00812 2.00573 A20 2.09829 -0.00200 0.00000 0.01608 0.01568 2.11397 A21 2.09085 -0.00023 0.00000 0.00830 0.00634 2.09719 A22 2.06524 -0.00319 0.00000 0.00186 0.00187 2.06711 A23 2.17280 0.00451 0.00000 0.00560 0.00559 2.17839 A24 2.04513 -0.00129 0.00000 -0.00744 -0.00744 2.03769 A25 1.59208 0.00866 0.00000 0.02887 0.02908 1.62116 A26 1.96113 -0.01722 0.00000 0.02426 0.02409 1.98522 A27 1.11406 0.03837 0.00000 -0.02006 -0.02006 1.09400 A28 2.07662 -0.00028 0.00000 -0.00548 -0.00635 2.07027 A29 2.18796 0.00899 0.00000 0.00069 0.00080 2.18876 A30 2.01537 -0.00596 0.00000 0.00782 0.00788 2.02325 D1 -2.85866 0.00188 0.00000 0.00669 0.00665 -2.85201 D2 0.27782 0.01007 0.00000 0.01171 0.01164 0.28946 D3 0.37334 -0.03618 0.00000 -0.03599 -0.03597 0.33737 D4 -2.77336 -0.02799 0.00000 -0.03097 -0.03098 -2.80434 D5 1.39048 0.01686 0.00000 -0.03852 -0.03850 1.35198 D6 -1.75623 0.02506 0.00000 -0.03350 -0.03351 -1.78974 D7 -2.13272 0.00088 0.00000 -0.01519 -0.01577 -2.14849 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.89229 0.01009 0.00000 -0.00569 -0.00596 1.88633 D10 2.25817 -0.00920 0.00000 -0.00950 -0.00981 2.24836 D11 -1.89229 -0.01009 0.00000 0.00569 0.00596 -1.88633 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.13272 -0.00088 0.00000 0.01519 0.01577 2.14849 D15 -2.25817 0.00920 0.00000 0.00950 0.00981 -2.24836 D16 -0.25802 -0.00332 0.00000 0.00531 0.00553 -0.25250 D17 -2.91678 -0.01275 0.00000 -0.07463 -0.07481 -2.99159 D18 1.65895 -0.02095 0.00000 -0.00373 -0.00372 1.65523 D19 2.87840 0.00497 0.00000 0.01036 0.01057 2.88897 D20 0.21965 -0.00446 0.00000 -0.06958 -0.06977 0.14987 D21 -1.48781 -0.01267 0.00000 0.00132 0.00132 -1.48649 D22 -2.07500 -0.00300 0.00000 -0.00182 -0.00128 -2.07628 D23 2.07184 0.00205 0.00000 0.00557 0.00652 2.07836 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.13635 0.00504 0.00000 0.00739 0.00780 -2.12855 D27 2.07500 0.00300 0.00000 0.00182 0.00128 2.07628 D28 2.13635 -0.00504 0.00000 -0.00739 -0.00780 2.12855 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07184 -0.00205 0.00000 -0.00557 -0.00652 -2.07836 D31 1.48781 0.01267 0.00000 -0.00132 -0.00132 1.48649 D32 -1.65895 0.02095 0.00000 0.00373 0.00372 -1.65523 D33 -2.87840 -0.00497 0.00000 -0.01036 -0.01057 -2.88897 D34 0.25802 0.00332 0.00000 -0.00531 -0.00553 0.25250 D35 -0.21965 0.00446 0.00000 0.06958 0.06977 -0.14987 D36 2.91678 0.01275 0.00000 0.07463 0.07481 2.99159 D37 1.75623 -0.02506 0.00000 0.03350 0.03351 1.78974 D38 -0.27782 -0.01007 0.00000 -0.01171 -0.01164 -0.28946 D39 2.77336 0.02799 0.00000 0.03097 0.03098 2.80434 D40 -1.39048 -0.01686 0.00000 0.03852 0.03850 -1.35198 D41 2.85866 -0.00188 0.00000 -0.00669 -0.00665 2.85201 D42 -0.37334 0.03618 0.00000 0.03599 0.03597 -0.33737 Item Value Threshold Converged? Maximum Force 0.067023 0.000450 NO RMS Force 0.015979 0.000300 NO Maximum Displacement 0.120133 0.001800 NO RMS Displacement 0.036229 0.001200 NO Predicted change in Energy= 6.257561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671369 -2.575274 -0.935797 2 1 0 -0.277443 -3.215104 -0.161304 3 1 0 -0.541072 -2.920032 -1.936347 4 6 0 -1.270563 -1.322756 -0.556751 5 1 0 -1.889153 -0.840622 -1.291267 6 6 0 -1.110283 -0.725503 0.636581 7 1 0 -0.701520 -1.260538 1.475799 8 1 0 -1.698788 0.136477 0.892285 9 6 0 0.934439 0.568460 -0.961181 10 1 0 1.925573 0.401968 -0.577032 11 1 0 0.587424 1.583262 -0.894179 12 6 0 0.382091 -0.276906 -1.848148 13 1 0 -0.495540 0.041299 -2.380246 14 6 0 0.879099 -1.594090 -2.147345 15 1 0 1.885805 -1.846133 -1.851684 16 1 0 0.319256 -2.375590 -2.608614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079074 0.000000 3 H 1.066272 1.818610 0.000000 4 C 1.439274 2.173395 2.233099 0.000000 5 H 2.149039 3.084248 2.560741 1.074532 0.000000 6 C 2.467118 2.743785 3.429274 1.344040 2.082423 7 H 2.746859 2.584623 3.797684 2.111620 3.040305 8 H 3.427983 3.789903 4.322466 2.100582 2.399762 9 C 3.530202 4.052631 3.911222 2.932968 3.172876 10 H 3.966962 4.255504 4.355199 3.631855 4.075082 11 H 4.345079 4.930458 4.758075 3.465677 3.488026 12 C 2.687873 3.451585 2.801094 2.343668 2.405503 13 H 2.993961 3.946572 2.994762 2.405503 1.976314 14 C 2.198755 2.812407 1.954361 2.687873 2.993961 15 H 2.812407 3.067752 2.655213 3.451585 3.946572 16 H 1.954361 2.655213 1.220051 2.801094 2.994762 6 7 8 9 10 6 C 0.000000 7 H 1.075935 0.000000 8 H 1.074585 1.812921 0.000000 9 C 2.899667 3.458390 3.248974 0.000000 10 H 3.458390 3.725541 3.919869 1.075935 0.000000 11 H 3.248974 3.919869 3.242130 1.074585 1.812921 12 C 2.932968 3.631855 3.465677 1.344040 2.111620 13 H 3.172876 4.075082 3.488026 2.082423 3.040305 14 C 3.530202 3.966962 4.345079 2.467118 2.746859 15 H 4.052631 4.255504 4.930458 2.743785 2.584623 16 H 3.911222 4.355199 4.758075 3.429274 3.797684 11 12 13 14 15 11 H 0.000000 12 C 2.100582 0.000000 13 H 2.399762 1.074532 0.000000 14 C 3.427983 1.439274 2.149039 0.000000 15 H 3.789903 2.173395 3.084248 1.079074 0.000000 16 H 4.322466 2.233099 2.560741 1.066272 1.818610 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195064 1.240022 1.099377 2 1 0 -1.175584 1.359147 1.533876 3 1 0 0.205393 2.098570 0.610026 4 6 0 0.438957 -0.050047 1.171834 5 1 0 1.497255 -0.079848 0.988157 6 6 0 -0.195064 -1.202078 1.449833 7 1 0 -1.188600 -1.204432 1.862770 8 1 0 0.368560 -2.100822 1.621065 9 6 0 -0.195064 -1.202078 -1.449833 10 1 0 -1.188600 -1.204432 -1.862770 11 1 0 0.368560 -2.100822 -1.621065 12 6 0 0.438957 -0.050047 -1.171834 13 1 0 1.497255 -0.079848 -0.988157 14 6 0 -0.195064 1.240022 -1.099377 15 1 0 -1.175584 1.359147 -1.533876 16 1 0 0.205393 2.098570 -0.610026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4710357 3.3901642 2.2137636 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1610215828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002565 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.489334004 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041911928 0.026934359 0.009629072 2 1 0.001008345 0.003267659 -0.002579335 3 1 -0.066694875 -0.028964408 0.026766979 4 6 -0.036563640 -0.030526814 0.027526040 5 1 0.002548148 0.000303954 0.002184307 6 6 -0.029410128 -0.023413507 -0.003135278 7 1 0.011571462 0.004555968 -0.003680458 8 1 0.007393311 0.004661293 -0.003391614 9 6 0.012136832 0.002878691 -0.035600398 10 1 -0.005663673 -0.006350958 0.009787211 11 1 -0.005528502 -0.003516029 0.006705592 12 6 0.040401254 0.018178945 -0.032614930 13 1 0.001520175 -0.000346579 0.002987574 14 6 -0.009237471 -0.005434558 0.049597612 15 1 -0.004055352 0.000063195 0.001377478 16 1 0.038662185 0.037708789 -0.055559852 ------------------------------------------------------------------- Cartesian Forces: Max 0.066694875 RMS 0.023552819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076029949 RMS 0.017368851 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 --- -0.02488 0.00610 0.01718 0.01925 0.01997 Eigenvalues --- 0.03083 0.03347 0.03485 0.04706 0.04772 Eigenvalues --- 0.04989 0.05376 0.06511 0.06733 0.07372 Eigenvalues --- 0.07644 0.08396 0.08655 0.09251 0.09495 Eigenvalues --- 0.11174 0.11347 0.12150 0.13285 0.16000 Eigenvalues --- 0.16025 0.17555 0.21699 0.36027 0.36030 Eigenvalues --- 0.36030 0.36030 0.36055 0.36059 0.36059 Eigenvalues --- 0.36289 0.36369 0.36416 0.39239 0.41694 Eigenvalues --- 0.41805 0.450251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D4 D39 D35 D20 1 0.65343 -0.28459 0.28459 0.21696 -0.21696 D3 D42 R4 D36 D17 1 -0.20597 0.20597 -0.16314 0.13712 -0.13712 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00270 -0.00028 0.04757 -0.02488 2 R2 0.00076 -0.03269 0.00000 0.00610 3 R3 0.06089 0.08572 0.00000 0.01718 4 R4 -0.47423 -0.16314 0.00000 0.01925 5 R5 -0.00048 -0.00112 -0.01563 0.01997 6 R6 -0.06104 -0.03174 0.00000 0.03083 7 R7 -0.00359 -0.00119 0.00000 0.03347 8 R8 -0.00439 -0.00079 0.02125 0.03485 9 R9 0.53837 0.65343 0.01968 0.04706 10 R10 -0.00359 -0.00119 0.00000 0.04772 11 R11 -0.00439 -0.00079 0.01794 0.04989 12 R12 -0.06104 -0.03174 0.00000 0.05376 13 R13 -0.00048 -0.00112 0.00000 0.06511 14 R14 0.06089 0.08572 -0.02991 0.06733 15 R15 0.00270 -0.00028 -0.01559 0.07372 16 R16 0.00076 -0.03269 0.02875 0.07644 17 A1 0.02299 0.00808 0.00000 0.08396 18 A2 -0.02243 -0.00744 -0.01605 0.08655 19 A3 0.10511 0.06601 0.01684 0.09251 20 A4 -0.00356 0.01092 0.00000 0.09495 21 A5 -0.20172 0.11874 0.00000 0.11174 22 A6 0.04258 0.05436 0.02247 0.11347 23 A7 -0.02165 -0.01536 0.00000 0.12150 24 A8 0.01863 0.01139 0.12753 0.13285 25 A9 0.00302 0.00396 0.00000 0.16000 26 A10 0.03951 0.03580 0.00951 0.16025 27 A11 0.00987 0.00735 0.00000 0.17555 28 A12 -0.16105 -0.10579 0.01450 0.21699 29 A13 0.01330 0.01536 -0.00515 0.36027 30 A14 0.10487 0.03005 0.00000 0.36030 31 A15 -0.10482 -0.07412 0.00000 0.36030 32 A16 0.10487 0.03005 -0.00488 0.36030 33 A17 -0.10482 -0.07412 -0.00594 0.36055 34 A18 -0.16105 -0.10579 0.00000 0.36059 35 A19 0.01330 0.01536 0.00000 0.36059 36 A20 0.03951 0.03580 -0.03599 0.36289 37 A21 0.00987 0.00735 0.00000 0.36369 38 A22 0.00302 0.00396 -0.02522 0.36416 39 A23 0.01863 0.01139 0.00000 0.39239 40 A24 -0.02165 -0.01536 0.00000 0.41694 41 A25 0.04258 0.05436 -0.01033 0.41805 42 A26 0.10511 0.06601 -0.03437 0.45025 43 A27 -0.20172 0.11874 0.000001000.00000 44 A28 -0.02243 -0.00744 0.000001000.00000 45 A29 -0.00356 0.01092 0.000001000.00000 46 A30 0.02299 0.00808 0.000001000.00000 47 D1 -0.02870 0.09793 0.000001000.00000 48 D2 -0.02361 0.01931 0.000001000.00000 49 D3 0.04957 -0.20597 0.000001000.00000 50 D4 0.05466 -0.28459 0.000001000.00000 51 D5 -0.17401 -0.01375 0.000001000.00000 52 D6 -0.16892 -0.09238 0.000001000.00000 53 D7 -0.03451 -0.04470 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.07461 0.01793 0.000001000.00000 56 D10 0.04009 -0.06263 0.000001000.00000 57 D11 0.07461 -0.01793 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.03451 0.04470 0.000001000.00000 61 D15 -0.04009 0.06263 0.000001000.00000 62 D16 0.03627 0.03617 0.000001000.00000 63 D17 -0.14867 -0.13712 0.000001000.00000 64 D18 0.06718 0.01098 0.000001000.00000 65 D19 0.04143 -0.04368 0.000001000.00000 66 D20 -0.14351 -0.21696 0.000001000.00000 67 D21 0.07235 -0.06886 0.000001000.00000 68 D22 0.01609 -0.00055 0.000001000.00000 69 D23 0.01525 0.01171 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00084 0.01226 0.000001000.00000 73 D27 -0.01609 0.00055 0.000001000.00000 74 D28 0.00084 -0.01226 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01525 -0.01171 0.000001000.00000 77 D31 -0.07235 0.06886 0.000001000.00000 78 D32 -0.06718 -0.01098 0.000001000.00000 79 D33 -0.04143 0.04368 0.000001000.00000 80 D34 -0.03627 -0.03617 0.000001000.00000 81 D35 0.14351 0.21696 0.000001000.00000 82 D36 0.14867 0.13712 0.000001000.00000 83 D37 0.16892 0.09238 0.000001000.00000 84 D38 0.02361 -0.01931 0.000001000.00000 85 D39 -0.05466 0.28459 0.000001000.00000 86 D40 0.17401 0.01375 0.000001000.00000 87 D41 0.02870 -0.09793 0.000001000.00000 88 D42 -0.04957 0.20597 0.000001000.00000 RFO step: Lambda0=3.673337452D-02 Lambda=-1.02964235D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.04748365 RMS(Int)= 0.00114731 Iteration 2 RMS(Cart)= 0.00127329 RMS(Int)= 0.00043411 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00043411 ClnCor: largest displacement from symmetrization is 1.85D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03915 -0.00342 0.00000 -0.00256 -0.00256 2.03659 R2 2.01496 -0.02390 0.00000 -0.00162 -0.00162 2.01335 R3 2.71983 -0.01605 0.00000 -0.04093 -0.04092 2.67891 R4 4.15504 0.07603 0.00000 0.16805 0.16817 4.32321 R5 2.03057 -0.00282 0.00000 -0.00118 -0.00118 2.02939 R6 2.53987 -0.02091 0.00000 -0.00075 -0.00074 2.53913 R7 2.03322 -0.00074 0.00000 -0.00012 -0.00012 2.03310 R8 2.03067 -0.00112 0.00000 -0.00053 -0.00053 2.03015 R9 5.47958 0.02074 0.00000 -0.19303 -0.19314 5.28644 R10 2.03322 -0.00074 0.00000 -0.00012 -0.00012 2.03310 R11 2.03067 -0.00112 0.00000 -0.00053 -0.00053 2.03015 R12 2.53987 -0.02091 0.00000 -0.00075 -0.00074 2.53913 R13 2.03057 -0.00282 0.00000 -0.00118 -0.00118 2.02939 R14 2.71983 -0.01605 0.00000 -0.04093 -0.04092 2.67891 R15 2.03915 -0.00342 0.00000 -0.00256 -0.00256 2.03659 R16 2.01496 -0.02390 0.00000 -0.00162 -0.00162 2.01335 A1 2.02325 -0.00820 0.00000 -0.00658 -0.00600 2.01725 A2 2.07027 -0.00005 0.00000 0.00370 0.00293 2.07320 A3 1.98522 -0.01709 0.00000 -0.04734 -0.04760 1.93762 A4 2.18876 0.01003 0.00000 0.00188 0.00181 2.19057 A5 1.09400 0.04683 0.00000 0.03022 0.03018 1.12418 A6 1.62116 0.00724 0.00000 -0.00626 -0.00600 1.61516 A7 2.03769 -0.00087 0.00000 0.00466 0.00439 2.04208 A8 2.17839 0.00413 0.00000 -0.00144 -0.00174 2.17665 A9 2.06711 -0.00326 0.00000 -0.00322 -0.00348 2.06363 A10 2.11397 -0.00266 0.00000 -0.01416 -0.01342 2.10056 A11 2.09719 0.00001 0.00000 -0.00094 -0.00260 2.09459 A12 1.36245 0.01697 0.00000 0.06492 0.06496 1.42742 A13 2.00573 0.00489 0.00000 -0.00010 -0.00016 2.00557 A14 1.96470 -0.02337 0.00000 -0.04707 -0.04703 1.91767 A15 1.73083 0.00037 0.00000 0.02149 0.02158 1.75241 A16 1.96470 -0.02337 0.00000 -0.04707 -0.04703 1.91767 A17 1.73083 0.00037 0.00000 0.02149 0.02158 1.75241 A18 1.36245 0.01697 0.00000 0.06492 0.06496 1.42742 A19 2.00573 0.00489 0.00000 -0.00010 -0.00016 2.00557 A20 2.11397 -0.00266 0.00000 -0.01416 -0.01342 2.10056 A21 2.09719 0.00001 0.00000 -0.00094 -0.00260 2.09459 A22 2.06711 -0.00326 0.00000 -0.00322 -0.00348 2.06363 A23 2.17839 0.00413 0.00000 -0.00144 -0.00174 2.17665 A24 2.03769 -0.00087 0.00000 0.00466 0.00439 2.04208 A25 1.62116 0.00724 0.00000 -0.00626 -0.00600 1.61516 A26 1.98522 -0.01709 0.00000 -0.04734 -0.04760 1.93762 A27 1.09400 0.04683 0.00000 0.03022 0.03018 1.12418 A28 2.07027 -0.00005 0.00000 0.00370 0.00293 2.07320 A29 2.18876 0.01003 0.00000 0.00188 0.00181 2.19057 A30 2.02325 -0.00820 0.00000 -0.00658 -0.00600 2.01725 D1 -2.85201 0.00412 0.00000 -0.02897 -0.02905 -2.88106 D2 0.28946 0.00966 0.00000 0.01578 0.01574 0.30519 D3 0.33737 -0.04232 0.00000 -0.00271 -0.00281 0.33456 D4 -2.80434 -0.03678 0.00000 0.04203 0.04197 -2.76237 D5 1.35198 0.01985 0.00000 0.03037 0.03041 1.38239 D6 -1.78974 0.02539 0.00000 0.07511 0.07520 -1.71454 D7 -2.14849 0.00196 0.00000 0.01568 0.01506 -2.13343 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.88633 0.01107 0.00000 0.02016 0.01955 1.90588 D10 2.24836 -0.00911 0.00000 -0.00449 -0.00449 2.24388 D11 -1.88633 -0.01107 0.00000 -0.02016 -0.01955 -1.90588 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.14849 -0.00196 0.00000 -0.01568 -0.01506 2.13343 D15 -2.24836 0.00911 0.00000 0.00449 0.00449 -2.24388 D16 -0.25250 -0.00238 0.00000 -0.02095 -0.02086 -0.27335 D17 -2.99159 -0.00998 0.00000 0.02316 0.02322 -2.96837 D18 1.65523 -0.02005 0.00000 -0.03904 -0.03891 1.61632 D19 2.88897 0.00324 0.00000 0.02449 0.02444 2.91341 D20 0.14987 -0.00435 0.00000 0.06860 0.06852 0.21839 D21 -1.48649 -0.01443 0.00000 0.00640 0.00639 -1.48010 D22 -2.07628 -0.00346 0.00000 -0.00845 -0.00743 -2.08371 D23 2.07836 0.00109 0.00000 0.00013 0.00143 2.07978 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.12855 0.00456 0.00000 0.00858 0.00886 -2.11970 D27 2.07628 0.00346 0.00000 0.00845 0.00743 2.08371 D28 2.12855 -0.00456 0.00000 -0.00858 -0.00886 2.11970 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07836 -0.00109 0.00000 -0.00013 -0.00143 -2.07978 D31 1.48649 0.01443 0.00000 -0.00640 -0.00639 1.48010 D32 -1.65523 0.02005 0.00000 0.03904 0.03891 -1.61632 D33 -2.88897 -0.00324 0.00000 -0.02449 -0.02444 -2.91341 D34 0.25250 0.00238 0.00000 0.02095 0.02086 0.27335 D35 -0.14987 0.00435 0.00000 -0.06860 -0.06852 -0.21839 D36 2.99159 0.00998 0.00000 -0.02316 -0.02322 2.96837 D37 1.78974 -0.02539 0.00000 -0.07511 -0.07520 1.71454 D38 -0.28946 -0.00966 0.00000 -0.01578 -0.01574 -0.30519 D39 2.80434 0.03678 0.00000 -0.04203 -0.04197 2.76237 D40 -1.35198 -0.01985 0.00000 -0.03037 -0.03041 -1.38239 D41 2.85201 -0.00412 0.00000 0.02897 0.02905 2.88106 D42 -0.33737 0.04232 0.00000 0.00271 0.00281 -0.33456 Item Value Threshold Converged? Maximum Force 0.076030 0.000450 NO RMS Force 0.017369 0.000300 NO Maximum Displacement 0.157748 0.001800 NO RMS Displacement 0.047476 0.001200 NO Predicted change in Energy=-2.040367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710288 -2.584893 -0.912642 2 1 0 -0.269557 -3.196589 -0.142538 3 1 0 -0.603886 -2.950493 -1.907694 4 6 0 -1.298097 -1.347331 -0.548548 5 1 0 -1.937475 -0.879243 -1.273370 6 6 0 -1.072390 -0.704337 0.609472 7 1 0 -0.618043 -1.219285 1.437660 8 1 0 -1.673775 0.144062 0.879080 9 6 0 0.900261 0.544017 -0.931972 10 1 0 1.870433 0.355499 -0.506854 11 1 0 0.572526 1.565591 -0.876197 12 6 0 0.403780 -0.270330 -1.878408 13 1 0 -0.457593 0.057272 -2.429762 14 6 0 0.902933 -1.563998 -2.173225 15 1 0 1.888780 -1.830726 -1.829080 16 1 0 0.360348 -2.340296 -2.661154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077718 0.000000 3 H 1.065416 1.813315 0.000000 4 C 1.417620 2.154645 2.213445 0.000000 5 H 2.131984 3.070964 2.543797 1.073907 0.000000 6 C 2.446312 2.724221 3.406000 1.343650 2.079437 7 H 2.719800 2.555034 3.766785 2.103305 3.034174 8 H 3.403788 3.765034 4.299656 2.098454 2.397860 9 C 3.519136 3.997976 3.927606 2.925233 3.192956 10 H 3.933279 4.162885 4.360526 3.597353 4.075818 11 H 4.344360 4.891392 4.779430 3.477312 3.526339 12 C 2.744277 3.468374 2.863481 2.413472 2.493657 13 H 3.057211 3.981753 3.056241 2.493657 2.098655 14 C 2.287745 2.857232 2.064795 2.744277 3.057211 15 H 2.857232 3.060788 2.733760 3.468374 3.981753 16 H 2.064795 2.733760 1.367402 2.863481 3.056241 6 7 8 9 10 6 C 0.000000 7 H 1.075871 0.000000 8 H 1.074307 1.812539 0.000000 9 C 2.797461 3.321090 3.172623 0.000000 10 H 3.321090 3.528965 3.811421 1.075871 0.000000 11 H 3.172623 3.811421 3.185532 1.074307 1.812539 12 C 2.925233 3.597353 3.477312 1.343650 2.103305 13 H 3.192956 4.075818 3.526339 2.079437 3.034174 14 C 3.519136 3.933279 4.344360 2.446312 2.719800 15 H 3.997976 4.162885 4.891392 2.724221 2.555034 16 H 3.927606 4.360526 4.779430 3.406000 3.766785 11 12 13 14 15 11 H 0.000000 12 C 2.098454 0.000000 13 H 2.397860 1.073907 0.000000 14 C 3.403788 1.417620 2.131984 0.000000 15 H 3.765034 2.154645 3.070964 1.077718 0.000000 16 H 4.299656 2.213445 2.543797 1.065416 1.813315 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194309 1.229504 1.143872 2 1 0 -1.195633 1.326602 1.530394 3 1 0 0.207796 2.102239 0.683701 4 6 0 0.441981 -0.035734 1.206736 5 1 0 1.504102 -0.055725 1.049328 6 6 0 -0.194309 -1.203495 1.398730 7 1 0 -1.206002 -1.217664 1.764482 8 1 0 0.369561 -2.097103 1.592766 9 6 0 -0.194309 -1.203495 -1.398730 10 1 0 -1.206002 -1.217664 -1.764482 11 1 0 0.369561 -2.097103 -1.592766 12 6 0 0.441981 -0.035734 -1.206736 13 1 0 1.504102 -0.055725 -1.049328 14 6 0 -0.194309 1.229504 -1.143872 15 1 0 -1.195633 1.326602 -1.530394 16 1 0 0.207796 2.102239 -0.683701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4875388 3.3742106 2.2166006 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0268008892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002017 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.508747223 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038635788 0.025138728 0.005796677 2 1 0.001704822 0.002431758 -0.002081257 3 1 -0.051221933 -0.021022021 0.017620533 4 6 -0.030604633 -0.030532341 0.014782801 5 1 0.002800494 0.001646481 -0.000443485 6 6 -0.024590843 -0.016419680 0.006303555 7 1 0.010856576 0.005024663 -0.003417921 8 1 0.007660971 0.005407690 -0.003586060 9 6 0.015096795 0.008695881 -0.024708676 10 1 -0.005758561 -0.005489909 0.009565278 11 1 -0.006147875 -0.003330974 0.007204281 12 6 0.030534704 0.008158518 -0.032991955 13 1 -0.001365422 -0.000989839 0.002811794 14 6 -0.011103610 -0.006337898 0.044663432 15 1 -0.003138387 -0.000633175 0.001703265 16 1 0.026641114 0.028252116 -0.043222261 ------------------------------------------------------------------- Cartesian Forces: Max 0.051221933 RMS 0.019165197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050014642 RMS 0.012694519 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03170 -0.00279 0.00602 0.01726 0.01928 Eigenvalues --- 0.03141 0.03275 0.03441 0.04257 0.05016 Eigenvalues --- 0.05126 0.05539 0.06635 0.06846 0.07687 Eigenvalues --- 0.08053 0.08124 0.08575 0.09186 0.09687 Eigenvalues --- 0.09955 0.11026 0.12231 0.15910 0.15983 Eigenvalues --- 0.17551 0.18601 0.22235 0.36029 0.36030 Eigenvalues --- 0.36030 0.36031 0.36055 0.36059 0.36059 Eigenvalues --- 0.36341 0.36369 0.37204 0.39304 0.41674 Eigenvalues --- 0.42621 0.487531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D39 D4 D35 D20 1 0.57304 0.27033 -0.27033 0.21473 -0.21473 D1 D41 D33 D19 D37 1 0.19131 -0.19131 0.18719 -0.18719 0.16923 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00243 0.00011 0.00896 -0.03170 2 R2 -0.00006 -0.03298 -0.03333 -0.00279 3 R3 0.05853 0.08678 0.00000 0.00602 4 R4 -0.48353 -0.08949 0.00000 0.01726 5 R5 -0.00077 -0.00568 0.00000 0.01928 6 R6 -0.06955 -0.04990 -0.01921 0.03141 7 R7 -0.00392 -0.00048 0.00000 0.03275 8 R8 -0.00486 0.00096 0.00000 0.03441 9 R9 0.56192 0.57304 -0.01209 0.04257 10 R10 -0.00392 -0.00048 -0.00110 0.05016 11 R11 -0.00486 0.00096 0.00000 0.05126 12 R12 -0.06955 -0.04990 0.00000 0.05539 13 R13 -0.00077 -0.00568 0.00000 0.06635 14 R14 0.05853 0.08678 -0.02296 0.06846 15 R15 0.00243 0.00011 0.00102 0.07687 16 R16 -0.00006 -0.03298 0.00321 0.08053 17 A1 0.01419 -0.00912 0.00000 0.08124 18 A2 -0.02103 -0.01103 0.00542 0.08575 19 A3 0.09499 0.10311 0.00000 0.09186 20 A4 0.00227 0.03294 -0.01870 0.09687 21 A5 -0.20362 0.09021 -0.01039 0.09955 22 A6 0.05472 -0.00316 0.00000 0.11026 23 A7 -0.01946 -0.00412 0.00000 0.12231 24 A8 0.01121 0.01484 0.01876 0.15910 25 A9 0.00787 -0.00166 0.00000 0.15983 26 A10 0.03762 0.01248 0.00000 0.17551 27 A11 0.01832 -0.01184 0.08658 0.18601 28 A12 -0.15265 -0.13649 0.02877 0.22235 29 A13 0.01538 0.00923 0.00045 0.36029 30 A14 0.08895 0.10323 0.00000 0.36030 31 A15 -0.10107 0.00520 0.00000 0.36030 32 A16 0.08895 0.10323 -0.00108 0.36031 33 A17 -0.10107 0.00520 -0.00146 0.36055 34 A18 -0.15265 -0.13649 0.00000 0.36059 35 A19 0.01538 0.00923 0.00000 0.36059 36 A20 0.03762 0.01248 0.00951 0.36341 37 A21 0.01832 -0.01184 0.00000 0.36369 38 A22 0.00787 -0.00166 -0.03268 0.37204 39 A23 0.01121 0.01484 0.00000 0.39304 40 A24 -0.01946 -0.00412 0.00000 0.41674 41 A25 0.05472 -0.00316 -0.00090 0.42621 42 A26 0.09499 0.10311 -0.04013 0.48753 43 A27 -0.20362 0.09021 0.000001000.00000 44 A28 -0.02103 -0.01103 0.000001000.00000 45 A29 0.00227 0.03294 0.000001000.00000 46 A30 0.01419 -0.00912 0.000001000.00000 47 D1 -0.01807 0.19131 0.000001000.00000 48 D2 -0.00822 -0.05266 0.000001000.00000 49 D3 0.05939 -0.02636 0.000001000.00000 50 D4 0.06925 -0.27033 0.000001000.00000 51 D5 -0.15842 0.07474 0.000001000.00000 52 D6 -0.14857 -0.16923 0.000001000.00000 53 D7 -0.03102 -0.01662 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.06825 -0.02718 0.000001000.00000 56 D10 0.03723 0.01056 0.000001000.00000 57 D11 0.06825 0.02718 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.03102 0.01662 0.000001000.00000 61 D15 -0.03723 -0.01056 0.000001000.00000 62 D16 0.02375 0.05949 0.000001000.00000 63 D17 -0.16273 0.03195 0.000001000.00000 64 D18 0.04158 0.10205 0.000001000.00000 65 D19 0.03435 -0.18719 0.000001000.00000 66 D20 -0.15213 -0.21473 0.000001000.00000 67 D21 0.05218 -0.14464 0.000001000.00000 68 D22 0.00753 0.02834 0.000001000.00000 69 D23 0.00521 -0.03010 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00231 -0.05844 0.000001000.00000 73 D27 -0.00753 -0.02834 0.000001000.00000 74 D28 0.00231 0.05844 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00521 0.03010 0.000001000.00000 77 D31 -0.05218 0.14464 0.000001000.00000 78 D32 -0.04158 -0.10205 0.000001000.00000 79 D33 -0.03435 0.18719 0.000001000.00000 80 D34 -0.02375 -0.05949 0.000001000.00000 81 D35 0.15213 0.21473 0.000001000.00000 82 D36 0.16273 -0.03195 0.000001000.00000 83 D37 0.14857 0.16923 0.000001000.00000 84 D38 0.00822 0.05266 0.000001000.00000 85 D39 -0.06925 0.27033 0.000001000.00000 86 D40 0.15842 -0.07474 0.000001000.00000 87 D41 0.01807 -0.19131 0.000001000.00000 88 D42 -0.05939 0.02636 0.000001000.00000 RFO step: Lambda0=2.356470595D-03 Lambda=-6.82896923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.06252619 RMS(Int)= 0.00621602 Iteration 2 RMS(Cart)= 0.00499447 RMS(Int)= 0.00295385 Iteration 3 RMS(Cart)= 0.00004199 RMS(Int)= 0.00295359 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00295359 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03659 -0.00217 0.00000 -0.00170 -0.00170 2.03489 R2 2.01335 -0.01436 0.00000 -0.00394 -0.00394 2.00941 R3 2.67891 -0.01349 0.00000 -0.02166 -0.02172 2.65719 R4 4.32321 0.05001 0.00000 -0.06006 -0.06063 4.26258 R5 2.02939 -0.00065 0.00000 0.00738 0.00738 2.03677 R6 2.53913 -0.00641 0.00000 0.03384 0.03378 2.57291 R7 2.03310 -0.00045 0.00000 -0.00055 -0.00055 2.03255 R8 2.03015 -0.00092 0.00000 -0.00244 -0.00244 2.02771 R9 5.28644 0.01346 0.00000 0.02238 0.02295 5.30939 R10 2.03310 -0.00045 0.00000 -0.00055 -0.00055 2.03255 R11 2.03015 -0.00092 0.00000 -0.00244 -0.00244 2.02771 R12 2.53913 -0.00641 0.00000 0.03384 0.03378 2.57291 R13 2.02939 -0.00065 0.00000 0.00738 0.00738 2.03677 R14 2.67891 -0.01349 0.00000 -0.02166 -0.02172 2.65719 R15 2.03659 -0.00217 0.00000 -0.00170 -0.00170 2.03489 R16 2.01335 -0.01436 0.00000 -0.00394 -0.00394 2.00941 A1 2.01725 -0.00460 0.00000 0.01090 0.01241 2.02966 A2 2.07320 0.00099 0.00000 0.01921 0.01897 2.09217 A3 1.93762 -0.01413 0.00000 -0.06461 -0.06561 1.87200 A4 2.19057 0.00568 0.00000 -0.02147 -0.03134 2.15923 A5 1.12418 0.03509 0.00000 0.10054 0.10519 1.22937 A6 1.61516 0.00598 0.00000 0.05723 0.05853 1.67368 A7 2.04208 -0.00104 0.00000 -0.00959 -0.01227 2.02982 A8 2.17665 0.00241 0.00000 -0.00403 -0.00705 2.16959 A9 2.06363 -0.00157 0.00000 0.00828 0.00526 2.06889 A10 2.10056 -0.00098 0.00000 0.02209 0.02171 2.12227 A11 2.09459 0.00015 0.00000 0.02515 0.02435 2.11894 A12 1.42742 0.01304 0.00000 0.04609 0.04587 1.47328 A13 2.00557 0.00401 0.00000 0.01426 0.00402 2.00958 A14 1.91767 -0.01946 0.00000 -0.11028 -0.11082 1.80685 A15 1.75241 -0.00112 0.00000 -0.07306 -0.07427 1.67814 A16 1.91767 -0.01946 0.00000 -0.11028 -0.11082 1.80685 A17 1.75241 -0.00112 0.00000 -0.07306 -0.07427 1.67814 A18 1.42742 0.01304 0.00000 0.04609 0.04587 1.47328 A19 2.00557 0.00401 0.00000 0.01426 0.00402 2.00958 A20 2.10056 -0.00098 0.00000 0.02209 0.02171 2.12227 A21 2.09459 0.00015 0.00000 0.02515 0.02435 2.11894 A22 2.06363 -0.00157 0.00000 0.00828 0.00526 2.06889 A23 2.17665 0.00241 0.00000 -0.00403 -0.00705 2.16959 A24 2.04208 -0.00104 0.00000 -0.00959 -0.01227 2.02982 A25 1.61516 0.00598 0.00000 0.05723 0.05853 1.67368 A26 1.93762 -0.01413 0.00000 -0.06461 -0.06561 1.87200 A27 1.12418 0.03509 0.00000 0.10054 0.10519 1.22937 A28 2.07320 0.00099 0.00000 0.01921 0.01897 2.09217 A29 2.19057 0.00568 0.00000 -0.02147 -0.03134 2.15923 A30 2.01725 -0.00460 0.00000 0.01090 0.01241 2.02966 D1 -2.88106 0.00193 0.00000 -0.08177 -0.08133 -2.96239 D2 0.30519 0.00726 0.00000 0.06174 0.06183 0.36702 D3 0.33456 -0.03309 0.00000 -0.22958 -0.22800 0.10656 D4 -2.76237 -0.02776 0.00000 -0.08607 -0.08485 -2.84722 D5 1.38239 0.01456 0.00000 -0.04747 -0.04747 1.33492 D6 -1.71454 0.01990 0.00000 0.09604 0.09569 -1.61885 D7 -2.13343 0.00018 0.00000 -0.02989 -0.02742 -2.16085 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.90588 0.00848 0.00000 0.06062 0.05669 1.96257 D10 2.24388 -0.00830 0.00000 -0.09051 -0.08411 2.15976 D11 -1.90588 -0.00848 0.00000 -0.06062 -0.05669 -1.96257 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.13343 -0.00018 0.00000 0.02989 0.02742 2.16085 D15 -2.24388 0.00830 0.00000 0.09051 0.08411 -2.15976 D16 -0.27335 -0.00088 0.00000 -0.00259 -0.00228 -0.27563 D17 -2.96837 -0.01002 0.00000 -0.16366 -0.16498 -3.13335 D18 1.61632 -0.01606 0.00000 -0.10332 -0.10374 1.51258 D19 2.91341 0.00450 0.00000 0.14298 0.14427 3.05767 D20 0.21839 -0.00463 0.00000 -0.01810 -0.01844 0.19995 D21 -1.48010 -0.01068 0.00000 0.04224 0.04281 -1.43730 D22 -2.08371 -0.00257 0.00000 -0.03470 -0.03152 -2.11522 D23 2.07978 0.00191 0.00000 0.03619 0.03329 2.11307 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.11970 0.00448 0.00000 0.07089 0.06480 -2.05489 D27 2.08371 0.00257 0.00000 0.03470 0.03152 2.11522 D28 2.11970 -0.00448 0.00000 -0.07089 -0.06480 2.05489 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.07978 -0.00191 0.00000 -0.03619 -0.03329 -2.11307 D31 1.48010 0.01068 0.00000 -0.04224 -0.04281 1.43730 D32 -1.61632 0.01606 0.00000 0.10332 0.10374 -1.51258 D33 -2.91341 -0.00450 0.00000 -0.14298 -0.14427 -3.05767 D34 0.27335 0.00088 0.00000 0.00259 0.00228 0.27563 D35 -0.21839 0.00463 0.00000 0.01810 0.01844 -0.19995 D36 2.96837 0.01002 0.00000 0.16366 0.16498 3.13335 D37 1.71454 -0.01990 0.00000 -0.09604 -0.09569 1.61885 D38 -0.30519 -0.00726 0.00000 -0.06174 -0.06183 -0.36702 D39 2.76237 0.02776 0.00000 0.08607 0.08485 2.84722 D40 -1.38239 -0.01456 0.00000 0.04747 0.04747 -1.33492 D41 2.88106 -0.00193 0.00000 0.08177 0.08133 2.96239 D42 -0.33456 0.03309 0.00000 0.22958 0.22800 -0.10656 Item Value Threshold Converged? Maximum Force 0.050015 0.000450 NO RMS Force 0.012695 0.000300 NO Maximum Displacement 0.199300 0.001800 NO RMS Displacement 0.063682 0.001200 NO Predicted change in Energy=-4.110587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691190 -2.578238 -0.911926 2 1 0 -0.187321 -3.174684 -0.170368 3 1 0 -0.709351 -2.971409 -1.899732 4 6 0 -1.347394 -1.394431 -0.530888 5 1 0 -1.973415 -0.933852 -1.277645 6 6 0 -1.080781 -0.702672 0.611103 7 1 0 -0.526172 -1.143384 1.420459 8 1 0 -1.616240 0.193245 0.860060 9 6 0 0.900434 0.551102 -0.937034 10 1 0 1.809803 0.334893 -0.404890 11 1 0 0.527110 1.549623 -0.814770 12 6 0 0.446875 -0.258962 -1.932944 13 1 0 -0.426745 0.044928 -2.486225 14 6 0 0.899406 -1.571660 -2.154830 15 1 0 1.853820 -1.882987 -1.765332 16 1 0 0.379118 -2.282593 -2.750270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076819 0.000000 3 H 1.063332 1.817838 0.000000 4 C 1.406127 2.155237 2.183504 0.000000 5 H 2.117040 3.072055 2.477194 1.077813 0.000000 6 C 2.447273 2.742227 3.404324 1.361528 2.101811 7 H 2.743366 2.602255 3.794588 2.131945 3.068906 8 H 3.417129 3.800860 4.295805 2.127847 2.442889 9 C 3.510935 3.956320 3.990775 3.000464 3.252708 10 H 3.872775 4.044828 4.417276 3.601990 4.084624 11 H 4.304989 4.821280 4.810999 3.501686 3.554507 12 C 2.777897 3.465590 2.948784 2.544494 2.596670 13 H 3.070725 3.973213 3.085796 2.596670 2.193368 14 C 2.255661 2.772860 2.147667 2.777897 3.070725 15 H 2.772860 2.894590 2.787934 3.465590 3.973213 16 H 2.147667 2.787934 1.543583 2.948784 3.085796 6 7 8 9 10 6 C 0.000000 7 H 1.075581 0.000000 8 H 1.073016 1.813525 0.000000 9 C 2.809607 3.234850 3.113079 0.000000 10 H 3.234850 3.312699 3.654850 1.075581 0.000000 11 H 3.113079 3.654850 3.039534 1.073016 1.813525 12 C 3.000464 3.601990 3.501686 1.361528 2.131945 13 H 3.252708 4.084624 3.554507 2.101811 3.068906 14 C 3.510935 3.872775 4.304989 2.447273 2.743366 15 H 3.956320 4.044828 4.821280 2.742227 2.602255 16 H 3.990775 4.417276 4.810999 3.404324 3.794588 11 12 13 14 15 11 H 0.000000 12 C 2.127847 0.000000 13 H 2.442889 1.077813 0.000000 14 C 3.417129 1.406127 2.117040 0.000000 15 H 3.800860 2.155237 3.072055 1.076819 0.000000 16 H 4.295805 2.183504 2.477194 1.063332 1.817838 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197492 1.222676 1.127831 2 1 0 -1.219636 1.335380 1.447295 3 1 0 0.284272 2.101205 0.771791 4 6 0 0.448684 -0.017805 1.272247 5 1 0 1.512073 -0.025632 1.096684 6 6 0 -0.197492 -1.208873 1.404803 7 1 0 -1.242073 -1.258367 1.656350 8 1 0 0.343160 -2.128571 1.519767 9 6 0 -0.197492 -1.208873 -1.404803 10 1 0 -1.242073 -1.258367 -1.656350 11 1 0 0.343160 -2.128571 -1.519767 12 6 0 0.448684 -0.017805 -1.272247 13 1 0 1.512073 -0.025632 -1.096684 14 6 0 -0.197492 1.222676 -1.127831 15 1 0 -1.219636 1.335380 -1.447295 16 1 0 0.284272 2.101205 -0.771791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4490039 3.3122427 2.1920033 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7941960647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001244 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.547215778 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041569656 0.020139796 -0.006541286 2 1 0.000197739 0.001742533 -0.001969020 3 1 -0.038119388 -0.018935087 0.013394649 4 6 -0.013422941 -0.000660296 0.026239202 5 1 -0.000086374 -0.000027138 0.004457807 6 6 -0.017191672 -0.017293766 -0.012487657 7 1 0.005746163 0.001365271 -0.004509378 8 1 0.002306010 0.001644390 -0.003736938 9 6 0.001084887 -0.005727796 -0.026769103 10 1 -0.004331852 -0.005012407 0.003365662 11 1 -0.003926189 -0.002299537 0.001132951 12 6 0.020732271 0.020954176 -0.000449948 13 1 0.003480789 0.002230273 0.001670398 14 6 -0.017529292 -0.017259842 0.039639095 15 1 -0.002625704 -0.000044230 0.000237241 16 1 0.022115895 0.019183659 -0.033673673 ------------------------------------------------------------------- Cartesian Forces: Max 0.041569656 RMS 0.015667363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028078795 RMS 0.009766759 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 --- -0.02943 0.00502 0.00594 0.01740 0.01969 Eigenvalues --- 0.03203 0.03566 0.03647 0.04559 0.05369 Eigenvalues --- 0.05385 0.05549 0.07047 0.07069 0.07893 Eigenvalues --- 0.08067 0.08204 0.08449 0.08795 0.09401 Eigenvalues --- 0.10024 0.10465 0.12648 0.15708 0.15721 Eigenvalues --- 0.17792 0.18163 0.22278 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36379 0.37288 0.39472 0.41698 Eigenvalues --- 0.43277 0.492161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 D39 D4 D35 D20 1 0.61021 0.30170 -0.30170 0.22825 -0.22825 R4 D42 D3 D1 D41 1 -0.19907 0.14333 -0.14333 0.13964 -0.13964 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00220 0.00004 0.02471 -0.02943 2 R2 -0.00061 -0.03211 -0.03446 0.00502 3 R3 0.05714 0.09108 0.00000 0.00594 4 R4 -0.49267 -0.19907 0.00000 0.01740 5 R5 0.00023 -0.00319 0.00000 0.01969 6 R6 -0.06640 -0.04116 -0.01362 0.03203 7 R7 -0.00400 -0.00089 0.00000 0.03566 8 R8 -0.00519 0.00009 0.00000 0.03647 9 R9 0.56631 0.61021 -0.01034 0.04559 10 R10 -0.00400 -0.00089 0.00513 0.05369 11 R11 -0.00519 0.00009 0.00000 0.05385 12 R12 -0.06640 -0.04116 0.00000 0.05549 13 R13 0.00023 -0.00319 0.00000 0.07047 14 R14 0.05714 0.09108 -0.01630 0.07069 15 R15 0.00220 0.00004 0.00322 0.07893 16 R16 -0.00061 -0.03211 0.00000 0.08067 17 A1 0.01060 -0.01199 -0.00403 0.08204 18 A2 -0.01202 -0.01529 0.00000 0.08449 19 A3 0.08528 0.08624 0.00000 0.08795 20 A4 0.00459 0.01075 -0.02553 0.09401 21 A5 -0.19249 0.12333 -0.00407 0.10024 22 A6 0.05948 0.02713 0.00000 0.10465 23 A7 -0.02253 0.00096 0.00000 0.12648 24 A8 0.00478 0.01404 0.00000 0.15708 25 A9 0.01302 0.01020 0.00783 0.15721 26 A10 0.02806 0.02156 0.00000 0.17792 27 A11 0.01281 -0.00305 0.05066 0.18163 28 A12 -0.14561 -0.12792 0.01610 0.22278 29 A13 0.00815 0.01024 0.00019 0.36029 30 A14 0.07759 0.06326 0.00000 0.36030 31 A15 -0.10757 -0.03825 0.00000 0.36030 32 A16 0.07759 0.06326 -0.00166 0.36032 33 A17 -0.10757 -0.03825 -0.00070 0.36055 34 A18 -0.14561 -0.12792 0.00000 0.36059 35 A19 0.00815 0.01024 0.00000 0.36059 36 A20 0.02806 0.02156 0.00000 0.36369 37 A21 0.01281 -0.00305 0.00159 0.36379 38 A22 0.01302 0.01020 -0.01561 0.37288 39 A23 0.00478 0.01404 0.00000 0.39472 40 A24 -0.02253 0.00096 0.00000 0.41698 41 A25 0.05948 0.02713 0.01234 0.43277 42 A26 0.08528 0.08624 -0.04503 0.49216 43 A27 -0.19249 0.12333 0.000001000.00000 44 A28 -0.01202 -0.01529 0.000001000.00000 45 A29 0.00459 0.01075 0.000001000.00000 46 A30 0.01060 -0.01199 0.000001000.00000 47 D1 -0.02550 0.13964 0.000001000.00000 48 D2 0.00292 -0.01873 0.000001000.00000 49 D3 0.02904 -0.14333 0.000001000.00000 50 D4 0.05746 -0.30170 0.000001000.00000 51 D5 -0.16433 0.02263 0.000001000.00000 52 D6 -0.13590 -0.13574 0.000001000.00000 53 D7 -0.04149 -0.02388 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.04686 -0.01167 0.000001000.00000 56 D10 0.00538 -0.01222 0.000001000.00000 57 D11 0.04686 0.01167 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.04149 0.02388 0.000001000.00000 61 D15 -0.00538 0.01222 0.000001000.00000 62 D16 0.02333 0.05739 0.000001000.00000 63 D17 -0.18819 -0.06750 0.000001000.00000 64 D18 0.02688 0.05464 0.000001000.00000 65 D19 0.05590 -0.10335 0.000001000.00000 66 D20 -0.15562 -0.22825 0.000001000.00000 67 D21 0.05945 -0.10610 0.000001000.00000 68 D22 0.00102 0.00424 0.000001000.00000 69 D23 0.00846 -0.00974 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00745 -0.01398 0.000001000.00000 73 D27 -0.00102 -0.00424 0.000001000.00000 74 D28 -0.00745 0.01398 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00846 0.00974 0.000001000.00000 77 D31 -0.05945 0.10610 0.000001000.00000 78 D32 -0.02688 -0.05464 0.000001000.00000 79 D33 -0.05590 0.10335 0.000001000.00000 80 D34 -0.02333 -0.05739 0.000001000.00000 81 D35 0.15562 0.22825 0.000001000.00000 82 D36 0.18819 0.06750 0.000001000.00000 83 D37 0.13590 0.13574 0.000001000.00000 84 D38 -0.00292 0.01873 0.000001000.00000 85 D39 -0.05746 0.30170 0.000001000.00000 86 D40 0.16433 -0.02263 0.000001000.00000 87 D41 0.02550 -0.13964 0.000001000.00000 88 D42 -0.02904 0.14333 0.000001000.00000 RFO step: Lambda0=1.404705648D-02 Lambda=-4.95047997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.05544527 RMS(Int)= 0.00281269 Iteration 2 RMS(Cart)= 0.00369563 RMS(Int)= 0.00069396 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00069396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069396 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03489 -0.00223 0.00000 -0.00277 -0.00277 2.03212 R2 2.00941 -0.00479 0.00000 0.01497 0.01497 2.02437 R3 2.65719 0.00019 0.00000 -0.02808 -0.02811 2.62909 R4 4.26258 0.02233 0.00000 -0.00979 -0.01004 4.25254 R5 2.03677 -0.00305 0.00000 -0.00132 -0.00132 2.03545 R6 2.57291 -0.02689 0.00000 -0.01171 -0.01172 2.56120 R7 2.03255 -0.00099 0.00000 -0.00142 -0.00142 2.03113 R8 2.02771 -0.00064 0.00000 -0.00132 -0.00132 2.02638 R9 5.30939 0.00461 0.00000 -0.22085 -0.22060 5.08879 R10 2.03255 -0.00099 0.00000 -0.00142 -0.00142 2.03113 R11 2.02771 -0.00064 0.00000 -0.00132 -0.00132 2.02638 R12 2.57291 -0.02689 0.00000 -0.01171 -0.01172 2.56120 R13 2.03677 -0.00305 0.00000 -0.00132 -0.00132 2.03545 R14 2.65719 0.00019 0.00000 -0.02808 -0.02811 2.62909 R15 2.03489 -0.00223 0.00000 -0.00277 -0.00277 2.03212 R16 2.00941 -0.00479 0.00000 0.01497 0.01497 2.02437 A1 2.02966 -0.00226 0.00000 0.00904 0.01036 2.04002 A2 2.09217 0.00090 0.00000 0.01467 0.01490 2.10708 A3 1.87200 -0.01073 0.00000 -0.06834 -0.06839 1.80362 A4 2.15923 -0.00032 0.00000 -0.02491 -0.02660 2.13263 A5 1.22937 0.02808 0.00000 0.04860 0.05001 1.27938 A6 1.67368 0.00548 0.00000 0.02633 0.02662 1.70030 A7 2.02982 0.00030 0.00000 -0.00035 -0.00142 2.02840 A8 2.16959 0.00239 0.00000 -0.00450 -0.00563 2.16396 A9 2.06889 -0.00290 0.00000 -0.00886 -0.00990 2.05899 A10 2.12227 -0.00121 0.00000 -0.00790 -0.00648 2.11579 A11 2.11894 -0.00067 0.00000 0.00212 0.00134 2.12028 A12 1.47328 0.00811 0.00000 0.06682 0.06682 1.54011 A13 2.00958 0.00277 0.00000 0.00669 0.00605 2.01564 A14 1.80685 -0.01382 0.00000 -0.07560 -0.07567 1.73118 A15 1.67814 0.00186 0.00000 0.00268 0.00241 1.68055 A16 1.80685 -0.01382 0.00000 -0.07560 -0.07567 1.73118 A17 1.67814 0.00186 0.00000 0.00268 0.00241 1.68055 A18 1.47328 0.00811 0.00000 0.06682 0.06682 1.54011 A19 2.00958 0.00277 0.00000 0.00669 0.00605 2.01564 A20 2.12227 -0.00121 0.00000 -0.00790 -0.00648 2.11579 A21 2.11894 -0.00067 0.00000 0.00212 0.00134 2.12028 A22 2.06889 -0.00290 0.00000 -0.00886 -0.00990 2.05899 A23 2.16959 0.00239 0.00000 -0.00450 -0.00563 2.16396 A24 2.02982 0.00030 0.00000 -0.00035 -0.00142 2.02840 A25 1.67368 0.00548 0.00000 0.02633 0.02662 1.70030 A26 1.87200 -0.01073 0.00000 -0.06834 -0.06839 1.80362 A27 1.22937 0.02808 0.00000 0.04860 0.05001 1.27938 A28 2.09217 0.00090 0.00000 0.01467 0.01490 2.10708 A29 2.15923 -0.00032 0.00000 -0.02491 -0.02660 2.13263 A30 2.02966 -0.00226 0.00000 0.00904 0.01036 2.04002 D1 -2.96239 0.00313 0.00000 -0.04764 -0.04781 -3.01020 D2 0.36702 0.00476 0.00000 0.03898 0.03900 0.40602 D3 0.10656 -0.02558 0.00000 -0.06768 -0.06727 0.03928 D4 -2.84722 -0.02395 0.00000 0.01893 0.01954 -2.82768 D5 1.33492 0.01209 0.00000 0.01195 0.01174 1.34667 D6 -1.61885 0.01372 0.00000 0.09856 0.09856 -1.52030 D7 -2.16085 0.00015 0.00000 -0.00507 -0.00485 -2.16569 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.96257 0.00563 0.00000 0.03645 0.03514 1.99771 D10 2.15976 -0.00548 0.00000 -0.04152 -0.03999 2.11978 D11 -1.96257 -0.00563 0.00000 -0.03645 -0.03514 -1.99771 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.16085 -0.00015 0.00000 0.00507 0.00485 2.16569 D15 -2.15976 0.00548 0.00000 0.04152 0.03999 -2.11978 D16 -0.27563 -0.00066 0.00000 -0.02903 -0.02895 -0.30458 D17 -3.13335 -0.00487 0.00000 -0.03399 -0.03386 3.11597 D18 1.51258 -0.01200 0.00000 -0.07746 -0.07733 1.43525 D19 3.05767 0.00067 0.00000 0.05853 0.05842 3.11609 D20 0.19995 -0.00354 0.00000 0.05356 0.05351 0.25346 D21 -1.43730 -0.01067 0.00000 0.01009 0.01004 -1.42726 D22 -2.11522 -0.00012 0.00000 -0.00433 -0.00293 -2.11816 D23 2.11307 -0.00023 0.00000 0.00647 0.00725 2.12031 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.05489 -0.00011 0.00000 0.01080 0.01018 -2.04471 D27 2.11522 0.00012 0.00000 0.00433 0.00293 2.11816 D28 2.05489 0.00011 0.00000 -0.01080 -0.01018 2.04471 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.11307 0.00023 0.00000 -0.00647 -0.00725 -2.12031 D31 1.43730 0.01067 0.00000 -0.01009 -0.01004 1.42726 D32 -1.51258 0.01200 0.00000 0.07746 0.07733 -1.43525 D33 -3.05767 -0.00067 0.00000 -0.05853 -0.05842 -3.11609 D34 0.27563 0.00066 0.00000 0.02903 0.02895 0.30458 D35 -0.19995 0.00354 0.00000 -0.05356 -0.05351 -0.25346 D36 3.13335 0.00487 0.00000 0.03399 0.03386 -3.11597 D37 1.61885 -0.01372 0.00000 -0.09856 -0.09856 1.52030 D38 -0.36702 -0.00476 0.00000 -0.03898 -0.03900 -0.40602 D39 2.84722 0.02395 0.00000 -0.01893 -0.01954 2.82768 D40 -1.33492 -0.01209 0.00000 -0.01195 -0.01174 -1.34667 D41 2.96239 -0.00313 0.00000 0.04764 0.04781 3.01020 D42 -0.10656 0.02558 0.00000 0.06768 0.06727 -0.03928 Item Value Threshold Converged? Maximum Force 0.028079 0.000450 NO RMS Force 0.009767 0.000300 NO Maximum Displacement 0.198326 0.001800 NO RMS Displacement 0.057218 0.001200 NO Predicted change in Energy=-1.405235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687558 -2.568906 -0.904541 2 1 0 -0.120614 -3.140394 -0.191550 3 1 0 -0.768855 -2.972105 -1.893684 4 6 0 -1.366034 -1.418455 -0.515034 5 1 0 -2.010614 -0.972909 -1.254071 6 6 0 -1.041635 -0.679639 0.573924 7 1 0 -0.421222 -1.080627 1.354663 8 1 0 -1.578302 0.214326 0.824280 9 6 0 0.857262 0.522042 -0.909889 10 1 0 1.719755 0.274249 -0.318313 11 1 0 0.486246 1.520835 -0.788974 12 6 0 0.474212 -0.253891 -1.953016 13 1 0 -0.384050 0.056431 -2.525082 14 6 0 0.899291 -1.564698 -2.144518 15 1 0 1.816147 -1.914752 -1.704949 16 1 0 0.383928 -2.242589 -2.794478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075352 0.000000 3 H 1.071253 1.829153 0.000000 4 C 1.391252 2.149601 2.161279 0.000000 5 H 2.102345 3.065786 2.438823 1.077112 0.000000 6 C 2.424987 2.736703 3.379187 1.355328 2.089616 7 H 2.718440 2.593025 3.774957 2.121925 3.056676 8 H 3.395383 3.796170 4.265662 2.122449 2.432276 9 C 3.455496 3.858197 3.977584 2.977328 3.252392 10 H 3.771253 3.881084 4.383354 3.525058 4.043106 11 H 4.256425 4.738381 4.793973 3.485026 3.559409 12 C 2.794334 3.433436 2.989553 2.609694 2.679528 13 H 3.100107 3.966668 3.117494 2.679528 2.306669 14 C 2.250348 2.708710 2.196913 2.794334 3.100107 15 H 2.708710 2.746565 2.799259 3.433436 3.966668 16 H 2.196913 2.799259 1.634788 2.989553 3.117494 6 7 8 9 10 6 C 0.000000 7 H 1.074829 0.000000 8 H 1.072316 1.815776 0.000000 9 C 2.692870 3.054712 3.005661 0.000000 10 H 3.054712 3.036168 3.490886 1.074829 0.000000 11 H 3.005661 3.490886 2.927783 1.072316 1.815776 12 C 2.977328 3.525058 3.485026 1.355328 2.121925 13 H 3.252392 4.043106 3.559409 2.089616 3.056676 14 C 3.455496 3.771253 4.256425 2.424987 2.718440 15 H 3.858197 3.881084 4.738381 2.736703 2.593025 16 H 3.977584 4.383354 4.793973 3.379187 3.774957 11 12 13 14 15 11 H 0.000000 12 C 2.122449 0.000000 13 H 2.432276 1.077112 0.000000 14 C 3.395383 1.391252 2.102345 0.000000 15 H 3.796170 2.149601 3.065786 1.075352 0.000000 16 H 4.265662 2.161279 2.438823 1.071253 1.829153 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196473 1.211090 1.125174 2 1 0 -1.236311 1.327534 1.373282 3 1 0 0.329697 2.091998 0.817394 4 6 0 0.444731 -0.010449 1.304847 5 1 0 1.511124 -0.014949 1.153334 6 6 0 -0.196473 -1.203781 1.346435 7 1 0 -1.255943 -1.261370 1.518084 8 1 0 0.340719 -2.124374 1.463891 9 6 0 -0.196473 -1.203781 -1.346435 10 1 0 -1.255943 -1.261370 -1.518084 11 1 0 0.340719 -2.124374 -1.463891 12 6 0 0.444731 -0.010449 -1.304847 13 1 0 1.511124 -0.014949 -1.153334 14 6 0 -0.196473 1.211090 -1.125174 15 1 0 -1.236311 1.327534 -1.373282 16 1 0 0.329697 2.091998 -0.817394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4894073 3.3813643 2.2340879 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0629868646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.86D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000547 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.560568348 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038660346 0.012347353 -0.018850965 2 1 -0.000834656 0.000404666 -0.001268571 3 1 -0.030482616 -0.016970164 0.017926247 4 6 -0.009488112 0.004899077 0.014853407 5 1 -0.002696775 -0.001006195 0.003968241 6 6 -0.011176348 -0.008929216 -0.002691357 7 1 0.004029804 0.001168988 -0.003033854 8 1 0.001521151 0.001461519 -0.002723990 9 6 0.003466565 0.000337271 -0.014133444 10 1 -0.003071134 -0.003324705 0.002514875 11 1 -0.003028253 -0.001417484 0.000830950 12 6 0.008407204 0.016223784 0.000869868 13 1 0.003702138 0.003043235 -0.001031920 14 6 -0.022207083 -0.026171433 0.028711320 15 1 -0.001245084 0.000144935 -0.000947860 16 1 0.024442856 0.017788369 -0.024992947 ------------------------------------------------------------------- Cartesian Forces: Max 0.038660346 RMS 0.013154025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025943958 RMS 0.007924467 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 DSYEVD-2 returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 3032534 trying DSYEV. Eigenvalues --- -0.02014 0.00590 0.01292 0.01703 0.02014 Eigenvalues --- 0.03203 0.03709 0.03981 0.04655 0.05452 Eigenvalues --- 0.05536 0.05646 0.07219 0.07342 0.07948 Eigenvalues --- 0.07999 0.08130 0.08402 0.08439 0.08988 Eigenvalues --- 0.10021 0.10120 0.13168 0.15415 0.15419 Eigenvalues --- 0.17390 0.18040 0.22404 0.36029 0.36030 Eigenvalues --- 0.36030 0.36034 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36402 0.37424 0.39475 0.41669 Eigenvalues --- 0.43488 0.498311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.59420 -0.32469 0.28218 -0.28218 0.22524 D3 D20 D35 D17 D36 1 -0.22524 -0.20361 0.20361 -0.14584 0.14584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00271 -0.00083 0.02620 -0.02014 2 R2 0.00311 -0.01504 0.00000 0.00590 3 R3 0.05050 0.07448 -0.03591 0.01292 4 R4 -0.52847 -0.32469 0.00000 0.01703 5 R5 0.00001 -0.00482 0.00000 0.02014 6 R6 -0.06016 -0.06222 0.00721 0.03203 7 R7 -0.00320 -0.00280 0.00000 0.03709 8 R8 -0.00392 -0.00142 0.00000 0.03981 9 R9 0.53721 0.59420 -0.00960 0.04655 10 R10 -0.00320 -0.00280 0.00664 0.05452 11 R11 -0.00392 -0.00142 0.00000 0.05536 12 R12 -0.06016 -0.06222 0.00000 0.05646 13 R13 0.00001 -0.00482 -0.01484 0.07219 14 R14 0.05050 0.07448 0.00000 0.07342 15 R15 0.00271 -0.00083 0.00000 0.07948 16 R16 0.00311 -0.01504 0.00261 0.07999 17 A1 0.01014 0.00527 0.00350 0.08130 18 A2 -0.01613 -0.00662 -0.00179 0.08402 19 A3 0.03544 0.06082 0.00000 0.08439 20 A4 0.01061 -0.02149 -0.02236 0.08988 21 A5 -0.19594 0.12626 0.00000 0.10021 22 A6 0.10231 0.06253 -0.00393 0.10120 23 A7 -0.02563 0.00312 0.00000 0.13168 24 A8 -0.02689 0.00642 0.00000 0.15415 25 A9 0.01946 0.00382 0.00893 0.15419 26 A10 0.01960 0.02171 0.03694 0.17390 27 A11 0.01234 0.00137 0.00000 0.18040 28 A12 -0.10213 -0.11278 0.01165 0.22404 29 A13 0.00723 0.01683 0.00018 0.36029 30 A14 0.03950 0.03203 0.00000 0.36030 31 A15 -0.08049 -0.06576 0.00000 0.36030 32 A16 0.03950 0.03203 -0.00091 0.36034 33 A17 -0.08049 -0.06576 -0.00048 0.36055 34 A18 -0.10213 -0.11278 0.00000 0.36059 35 A19 0.00723 0.01683 0.00000 0.36059 36 A20 0.01960 0.02171 0.00000 0.36369 37 A21 0.01234 0.00137 0.00251 0.36402 38 A22 0.01946 0.00382 -0.01822 0.37424 39 A23 -0.02689 0.00642 0.00000 0.39475 40 A24 -0.02563 0.00312 0.00000 0.41669 41 A25 0.10231 0.06253 0.01907 0.43488 42 A26 0.03544 0.06082 -0.01792 0.49831 43 A27 -0.19594 0.12626 0.000001000.00000 44 A28 -0.01613 -0.00662 0.000001000.00000 45 A29 0.01061 -0.02149 0.000001000.00000 46 A30 0.01014 0.00527 0.000001000.00000 47 D1 -0.08827 0.07769 0.000001000.00000 48 D2 0.04816 0.02075 0.000001000.00000 49 D3 -0.02654 -0.22524 0.000001000.00000 50 D4 0.10990 -0.28218 0.000001000.00000 51 D5 -0.19543 -0.03665 0.000001000.00000 52 D6 -0.05900 -0.09360 0.000001000.00000 53 D7 -0.03221 -0.03562 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.02150 0.00773 0.000001000.00000 56 D10 -0.01071 -0.04334 0.000001000.00000 57 D11 0.02150 -0.00773 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.03221 0.03562 0.000001000.00000 61 D15 0.01071 0.04334 0.000001000.00000 62 D16 -0.03826 0.03003 0.000001000.00000 63 D17 -0.20939 -0.14584 0.000001000.00000 64 D18 -0.05284 0.00036 0.000001000.00000 65 D19 0.10708 -0.02774 0.000001000.00000 66 D20 -0.06406 -0.20361 0.000001000.00000 67 D21 0.09250 -0.05741 0.000001000.00000 68 D22 -0.00493 -0.00479 0.000001000.00000 69 D23 -0.00139 -0.01314 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00354 -0.00835 0.000001000.00000 73 D27 0.00493 0.00479 0.000001000.00000 74 D28 -0.00354 0.00835 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00139 0.01314 0.000001000.00000 77 D31 -0.09250 0.05741 0.000001000.00000 78 D32 0.05284 -0.00036 0.000001000.00000 79 D33 -0.10708 0.02774 0.000001000.00000 80 D34 0.03826 -0.03003 0.000001000.00000 81 D35 0.06406 0.20361 0.000001000.00000 82 D36 0.20939 0.14584 0.000001000.00000 83 D37 0.05900 0.09360 0.000001000.00000 84 D38 -0.04816 -0.02075 0.000001000.00000 85 D39 -0.10990 0.28218 0.000001000.00000 86 D40 0.19543 0.03665 0.000001000.00000 87 D41 0.08827 -0.07769 0.000001000.00000 88 D42 0.02654 0.22524 0.000001000.00000 RFO step: Lambda0=1.799818672D-02 Lambda=-4.14140096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04737683 RMS(Int)= 0.00530730 Iteration 2 RMS(Cart)= 0.00736201 RMS(Int)= 0.00041295 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00041289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041289 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03212 -0.00150 0.00000 -0.00148 -0.00148 2.03064 R2 2.02437 -0.00785 0.00000 0.00136 0.00136 2.02574 R3 2.62909 0.00953 0.00000 -0.01336 -0.01335 2.61574 R4 4.25254 0.01427 0.00000 0.04876 0.04889 4.30143 R5 2.03545 -0.00153 0.00000 0.00110 0.00110 2.03655 R6 2.56120 -0.01159 0.00000 0.01518 0.01518 2.57637 R7 2.03113 -0.00031 0.00000 0.00047 0.00047 2.03161 R8 2.02638 -0.00018 0.00000 0.00007 0.00007 2.02646 R9 5.08879 0.00058 0.00000 -0.25028 -0.25042 4.83837 R10 2.03113 -0.00031 0.00000 0.00047 0.00047 2.03161 R11 2.02638 -0.00018 0.00000 0.00007 0.00007 2.02646 R12 2.56120 -0.01159 0.00000 0.01518 0.01518 2.57637 R13 2.03545 -0.00153 0.00000 0.00110 0.00110 2.03655 R14 2.62909 0.00953 0.00000 -0.01336 -0.01335 2.61574 R15 2.03212 -0.00150 0.00000 -0.00148 -0.00148 2.03064 R16 2.02437 -0.00785 0.00000 0.00136 0.00136 2.02574 A1 2.04002 -0.00177 0.00000 -0.00179 -0.00101 2.03902 A2 2.10708 0.00051 0.00000 0.00716 0.00683 2.11391 A3 1.80362 -0.00806 0.00000 -0.05135 -0.05130 1.75231 A4 2.13263 -0.00067 0.00000 -0.00509 -0.00555 2.12708 A5 1.27938 0.02594 0.00000 0.04312 0.04320 1.32258 A6 1.70030 0.00355 0.00000 0.00402 0.00408 1.70438 A7 2.02840 -0.00058 0.00000 -0.00322 -0.00343 2.02497 A8 2.16396 0.00254 0.00000 -0.00048 -0.00065 2.16332 A9 2.05899 -0.00178 0.00000 -0.00412 -0.00424 2.05475 A10 2.11579 -0.00053 0.00000 -0.00750 -0.00659 2.10920 A11 2.12028 -0.00064 0.00000 0.00143 0.00007 2.12035 A12 1.54011 0.00663 0.00000 0.06201 0.06171 1.60182 A13 2.01564 0.00177 0.00000 -0.00115 -0.00112 2.01452 A14 1.73118 -0.01094 0.00000 -0.05545 -0.05540 1.67579 A15 1.68055 0.00161 0.00000 0.01803 0.01801 1.69856 A16 1.73118 -0.01094 0.00000 -0.05545 -0.05540 1.67579 A17 1.68055 0.00161 0.00000 0.01803 0.01801 1.69856 A18 1.54011 0.00663 0.00000 0.06201 0.06171 1.60182 A19 2.01564 0.00177 0.00000 -0.00115 -0.00112 2.01452 A20 2.11579 -0.00053 0.00000 -0.00750 -0.00659 2.10920 A21 2.12028 -0.00064 0.00000 0.00143 0.00007 2.12035 A22 2.05899 -0.00178 0.00000 -0.00412 -0.00424 2.05475 A23 2.16396 0.00254 0.00000 -0.00048 -0.00065 2.16332 A24 2.02840 -0.00058 0.00000 -0.00322 -0.00343 2.02497 A25 1.70030 0.00355 0.00000 0.00402 0.00408 1.70438 A26 1.80362 -0.00806 0.00000 -0.05135 -0.05130 1.75231 A27 1.27938 0.02594 0.00000 0.04312 0.04320 1.32258 A28 2.10708 0.00051 0.00000 0.00716 0.00683 2.11391 A29 2.13263 -0.00067 0.00000 -0.00509 -0.00555 2.12708 A30 2.04002 -0.00177 0.00000 -0.00179 -0.00101 2.03902 D1 -3.01020 0.00412 0.00000 -0.01276 -0.01289 -3.02310 D2 0.40602 0.00370 0.00000 0.02094 0.02082 0.42684 D3 0.03928 -0.02155 0.00000 -0.00919 -0.00920 0.03009 D4 -2.82768 -0.02197 0.00000 0.02450 0.02452 -2.80316 D5 1.34667 0.01133 0.00000 0.04444 0.04434 1.39101 D6 -1.52030 0.01091 0.00000 0.07814 0.07805 -1.44224 D7 -2.16569 0.00068 0.00000 0.00711 0.00675 -2.15895 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.99771 0.00315 0.00000 0.01485 0.01407 2.01178 D10 2.11978 -0.00246 0.00000 -0.00774 -0.00732 2.11246 D11 -1.99771 -0.00315 0.00000 -0.01485 -0.01407 -2.01178 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.16569 -0.00068 0.00000 -0.00711 -0.00675 2.15895 D15 -2.11978 0.00246 0.00000 0.00774 0.00732 -2.11246 D16 -0.30458 -0.00012 0.00000 -0.01906 -0.01909 -0.32367 D17 3.11597 -0.00300 0.00000 0.01245 0.01238 3.12836 D18 1.43525 -0.00893 0.00000 -0.04676 -0.04700 1.38825 D19 3.11609 -0.00074 0.00000 0.01503 0.01502 3.13112 D20 0.25346 -0.00362 0.00000 0.04655 0.04650 0.29996 D21 -1.42726 -0.00954 0.00000 -0.01266 -0.01288 -1.44014 D22 -2.11816 0.00009 0.00000 0.00050 0.00154 -2.11662 D23 2.12031 0.00013 0.00000 0.00886 0.01007 2.13039 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.04471 0.00005 0.00000 0.00836 0.00854 -2.03618 D27 2.11816 -0.00009 0.00000 -0.00050 -0.00154 2.11662 D28 2.04471 -0.00005 0.00000 -0.00836 -0.00854 2.03618 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12031 -0.00013 0.00000 -0.00886 -0.01007 -2.13039 D31 1.42726 0.00954 0.00000 0.01266 0.01288 1.44014 D32 -1.43525 0.00893 0.00000 0.04676 0.04700 -1.38825 D33 -3.11609 0.00074 0.00000 -0.01503 -0.01502 -3.13112 D34 0.30458 0.00012 0.00000 0.01906 0.01909 0.32367 D35 -0.25346 0.00362 0.00000 -0.04655 -0.04650 -0.29996 D36 -3.11597 0.00300 0.00000 -0.01245 -0.01238 -3.12836 D37 1.52030 -0.01091 0.00000 -0.07814 -0.07805 1.44224 D38 -0.40602 -0.00370 0.00000 -0.02094 -0.02082 -0.42684 D39 2.82768 0.02197 0.00000 -0.02450 -0.02452 2.80316 D40 -1.34667 -0.01133 0.00000 -0.04444 -0.04434 -1.39101 D41 3.01020 -0.00412 0.00000 0.01276 0.01289 3.02310 D42 -0.03928 0.02155 0.00000 0.00919 0.00920 -0.03009 Item Value Threshold Converged? Maximum Force 0.025944 0.000450 NO RMS Force 0.007924 0.000300 NO Maximum Displacement 0.174541 0.001800 NO RMS Displacement 0.051294 0.001200 NO Predicted change in Energy=-7.491816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698492 -2.574035 -0.899211 2 1 0 -0.085903 -3.122572 -0.207449 3 1 0 -0.821523 -2.996472 -1.876729 4 6 0 -1.375118 -1.432334 -0.505918 5 1 0 -2.053236 -1.011515 -1.230137 6 6 0 -0.995824 -0.644910 0.540431 7 1 0 -0.328859 -1.017096 1.297023 8 1 0 -1.543234 0.238853 0.803584 9 6 0 0.809630 0.497637 -0.870365 10 1 0 1.635488 0.226003 -0.237933 11 1 0 0.454920 1.503347 -0.757790 12 6 0 0.489981 -0.252042 -1.963321 13 1 0 -0.341389 0.071795 -2.567788 14 6 0 0.906602 -1.558282 -2.153444 15 1 0 1.792766 -1.933692 -1.675456 16 1 0 0.412149 -2.215766 -2.840729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074566 0.000000 3 H 1.071975 1.828533 0.000000 4 C 1.384190 2.146640 2.152235 0.000000 5 H 2.094353 3.061512 2.423892 1.077695 0.000000 6 C 2.425386 2.743372 3.376815 1.363358 2.094620 7 H 2.717376 2.599133 3.772711 2.125483 3.059420 8 H 3.394913 3.800681 4.262894 2.129771 2.441218 9 C 3.422051 3.787789 3.985250 2.937811 3.256221 10 H 3.704722 3.765245 4.371144 3.447557 4.015297 11 H 4.239741 4.689828 4.809334 3.468530 3.583084 12 C 2.817170 3.413893 3.042932 2.644940 2.753599 13 H 3.148347 3.980007 3.181564 2.753599 2.427610 14 C 2.276221 2.686813 2.265254 2.817170 3.148347 15 H 2.686813 2.664184 2.829226 3.413893 3.980007 16 H 2.265254 2.829226 1.749499 3.042932 3.181564 6 7 8 9 10 6 C 0.000000 7 H 1.075080 0.000000 8 H 1.072355 1.815378 0.000000 9 C 2.560356 2.878913 2.899145 0.000000 10 H 2.878913 2.785685 3.345025 1.075080 0.000000 11 H 2.899145 3.345025 2.833629 1.072355 1.815378 12 C 2.937811 3.447557 3.468530 1.363358 2.125483 13 H 3.256221 4.015297 3.583084 2.094620 3.059420 14 C 3.422051 3.704722 4.239741 2.425386 2.717376 15 H 3.787789 3.765245 4.689828 2.743372 2.599133 16 H 3.985250 4.371144 4.809334 3.376815 3.772711 11 12 13 14 15 11 H 0.000000 12 C 2.129771 0.000000 13 H 2.441218 1.077695 0.000000 14 C 3.394913 1.384190 2.094353 0.000000 15 H 3.800681 2.146640 3.061512 1.074566 0.000000 16 H 4.262894 2.152235 2.423892 1.071975 1.828533 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388596 1.163662 1.138110 2 1 0 -0.490722 1.750061 1.332092 3 1 0 1.278968 1.699394 0.874749 4 6 0 0.388596 -0.208196 1.322470 5 1 0 1.341429 -0.699854 1.213805 6 6 0 -0.733026 -0.982096 1.280178 7 1 0 -1.708827 -0.545157 1.392842 8 1 0 -0.685839 -2.044663 1.416814 9 6 0 -0.733026 -0.982096 -1.280178 10 1 0 -1.708827 -0.545157 -1.392842 11 1 0 -0.685839 -2.044663 -1.416814 12 6 0 0.388596 -0.208196 -1.322470 13 1 0 1.341429 -0.699854 -1.213805 14 6 0 0.388596 1.163662 -1.138110 15 1 0 -0.490722 1.750061 -1.332092 16 1 0 1.278968 1.699394 -0.874749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4693041 3.4534007 2.2600546 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5070923728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971258 0.000000 0.000000 0.238030 Ang= 27.54 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568338511 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030058847 0.013198624 -0.016359875 2 1 -0.000620873 0.000307180 -0.000663723 3 1 -0.024326267 -0.014126020 0.015633909 4 6 -0.006288861 0.001628729 0.009764658 5 1 -0.002603821 -0.000639264 0.004149098 6 6 -0.004696552 -0.005375250 -0.003306193 7 1 0.002300421 0.000591863 -0.002418602 8 1 0.000965568 0.001116117 -0.002726934 9 6 0.000787775 -0.001904599 -0.007591689 10 1 -0.002239330 -0.002281031 0.001128794 11 1 -0.002816223 -0.001277117 0.000228187 12 6 0.006528506 0.009739955 -0.000250934 13 1 0.003612268 0.003294469 -0.000708203 14 6 -0.020854348 -0.019020817 0.023424094 15 1 -0.000712524 0.000249180 -0.000592107 16 1 0.020905413 0.014497982 -0.019710480 ------------------------------------------------------------------- Cartesian Forces: Max 0.030058847 RMS 0.010462188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021717287 RMS 0.006430815 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 --- -0.02890 0.00591 0.01668 0.01985 0.02033 Eigenvalues --- 0.03176 0.03793 0.04233 0.04738 0.05572 Eigenvalues --- 0.05584 0.05801 0.07154 0.07468 0.07837 Eigenvalues --- 0.07878 0.08059 0.08252 0.08543 0.08745 Eigenvalues --- 0.09673 0.10082 0.13587 0.15287 0.15288 Eigenvalues --- 0.16996 0.18249 0.22558 0.36028 0.36030 Eigenvalues --- 0.36030 0.36034 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36403 0.37390 0.39439 0.41665 Eigenvalues --- 0.43503 0.497221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.62171 -0.35834 0.24844 -0.24844 0.21903 D3 D20 D35 D17 D36 1 -0.21903 -0.18693 0.18693 -0.15915 0.15915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00243 -0.00163 0.01566 -0.02890 2 R2 0.00279 -0.01450 0.00000 0.00591 3 R3 0.04944 0.08716 0.00000 0.01668 4 R4 -0.53844 -0.35834 -0.03400 0.01985 5 R5 0.00008 -0.00291 0.00000 0.02033 6 R6 -0.06109 -0.05913 0.00622 0.03176 7 R7 -0.00348 -0.00147 0.00000 0.03793 8 R8 -0.00435 -0.00093 0.00000 0.04233 9 R9 0.54462 0.62171 -0.00908 0.04738 10 R10 -0.00348 -0.00147 0.00713 0.05572 11 R11 -0.00435 -0.00093 0.00000 0.05584 12 R12 -0.06109 -0.05913 0.00000 0.05801 13 R13 0.00008 -0.00291 0.01326 0.07154 14 R14 0.04944 0.08716 0.00000 0.07468 15 R15 0.00243 -0.00163 0.00000 0.07837 16 R16 0.00279 -0.01450 -0.00480 0.07878 17 A1 0.00484 0.00766 -0.00642 0.08059 18 A2 -0.01095 -0.00321 0.00000 0.08252 19 A3 0.02533 0.06249 0.01384 0.08543 20 A4 0.00989 -0.02506 -0.01312 0.08745 21 A5 -0.18851 0.10142 0.00000 0.09673 22 A6 0.11111 0.07104 -0.00263 0.10082 23 A7 -0.03146 -0.01105 0.00000 0.13587 24 A8 -0.01862 0.01673 0.00000 0.15287 25 A9 0.01375 0.00220 0.00700 0.15288 26 A10 0.01965 0.02381 0.02818 0.16996 27 A11 0.01914 0.01315 0.00000 0.18249 28 A12 -0.09515 -0.11355 0.00754 0.22558 29 A13 0.00688 0.01193 -0.00033 0.36028 30 A14 0.02658 0.02025 0.00000 0.36030 31 A15 -0.08156 -0.06709 0.00000 0.36030 32 A16 0.02658 0.02025 -0.00065 0.36034 33 A17 -0.08156 -0.06709 -0.00046 0.36055 34 A18 -0.09515 -0.11355 0.00000 0.36059 35 A19 0.00688 0.01193 0.00000 0.36059 36 A20 0.01965 0.02381 0.00000 0.36369 37 A21 0.01914 0.01315 0.00164 0.36403 38 A22 0.01375 0.00220 -0.01352 0.37390 39 A23 -0.01862 0.01673 0.00000 0.39439 40 A24 -0.03146 -0.01105 0.00000 0.41665 41 A25 0.11111 0.07104 0.01235 0.43503 42 A26 0.02533 0.06249 -0.01471 0.49722 43 A27 -0.18851 0.10142 0.000001000.00000 44 A28 -0.01095 -0.00321 0.000001000.00000 45 A29 0.00989 -0.02506 0.000001000.00000 46 A30 0.00484 0.00766 0.000001000.00000 47 D1 -0.07504 0.06594 0.000001000.00000 48 D2 0.05847 0.03653 0.000001000.00000 49 D3 -0.02246 -0.21903 0.000001000.00000 50 D4 0.11105 -0.24844 0.000001000.00000 51 D5 -0.17694 -0.05661 0.000001000.00000 52 D6 -0.04343 -0.08602 0.000001000.00000 53 D7 -0.03010 -0.03640 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01560 0.00428 0.000001000.00000 56 D10 -0.01449 -0.04068 0.000001000.00000 57 D11 0.01560 -0.00428 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.03010 0.03640 0.000001000.00000 61 D15 0.01449 0.04068 0.000001000.00000 62 D16 -0.04205 0.03195 0.000001000.00000 63 D17 -0.21977 -0.15915 0.000001000.00000 64 D18 -0.06647 -0.01058 0.000001000.00000 65 D19 0.10102 0.00417 0.000001000.00000 66 D20 -0.07671 -0.18693 0.000001000.00000 67 D21 0.07660 -0.03836 0.000001000.00000 68 D22 -0.00900 -0.00996 0.000001000.00000 69 D23 -0.00640 -0.01393 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00260 -0.00397 0.000001000.00000 73 D27 0.00900 0.00996 0.000001000.00000 74 D28 -0.00260 0.00397 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00640 0.01393 0.000001000.00000 77 D31 -0.07660 0.03836 0.000001000.00000 78 D32 0.06647 0.01058 0.000001000.00000 79 D33 -0.10102 -0.00417 0.000001000.00000 80 D34 0.04205 -0.03195 0.000001000.00000 81 D35 0.07671 0.18693 0.000001000.00000 82 D36 0.21977 0.15915 0.000001000.00000 83 D37 0.04343 0.08602 0.000001000.00000 84 D38 -0.05847 -0.03653 0.000001000.00000 85 D39 -0.11105 0.24844 0.000001000.00000 86 D40 0.17694 0.05661 0.000001000.00000 87 D41 0.07504 -0.06594 0.000001000.00000 88 D42 0.02246 0.21903 0.000001000.00000 RFO step: Lambda0=6.861756902D-03 Lambda=-3.43373367D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.05039511 RMS(Int)= 0.00479990 Iteration 2 RMS(Cart)= 0.00660609 RMS(Int)= 0.00043869 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00043865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043865 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 -0.00094 0.00000 -0.00095 -0.00095 2.02969 R2 2.02574 -0.00590 0.00000 0.00068 0.00068 2.02642 R3 2.61574 0.00486 0.00000 -0.01753 -0.01752 2.59822 R4 4.30143 0.01093 0.00000 0.03434 0.03436 4.33579 R5 2.03655 -0.00140 0.00000 -0.00028 -0.00028 2.03627 R6 2.57637 -0.00911 0.00000 0.01042 0.01042 2.58680 R7 2.03161 -0.00048 0.00000 -0.00056 -0.00056 2.03104 R8 2.02646 -0.00024 0.00000 -0.00036 -0.00036 2.02610 R9 4.83837 -0.00354 0.00000 -0.24478 -0.24480 4.59357 R10 2.03161 -0.00048 0.00000 -0.00056 -0.00056 2.03104 R11 2.02646 -0.00024 0.00000 -0.00036 -0.00036 2.02610 R12 2.57637 -0.00911 0.00000 0.01042 0.01042 2.58680 R13 2.03655 -0.00140 0.00000 -0.00028 -0.00028 2.03627 R14 2.61574 0.00486 0.00000 -0.01753 -0.01752 2.59822 R15 2.03064 -0.00094 0.00000 -0.00095 -0.00095 2.02969 R16 2.02574 -0.00590 0.00000 0.00068 0.00068 2.02642 A1 2.03902 -0.00093 0.00000 -0.00151 -0.00041 2.03861 A2 2.11391 0.00034 0.00000 0.00520 0.00485 2.11876 A3 1.75231 -0.00655 0.00000 -0.05061 -0.05063 1.70168 A4 2.12708 -0.00093 0.00000 -0.00594 -0.00708 2.11999 A5 1.32258 0.02172 0.00000 0.07146 0.07161 1.39418 A6 1.70438 0.00259 0.00000 0.00530 0.00543 1.70982 A7 2.02497 0.00071 0.00000 0.00609 0.00601 2.03098 A8 2.16332 0.00053 0.00000 -0.00772 -0.00778 2.15554 A9 2.05475 -0.00108 0.00000 -0.00334 -0.00336 2.05139 A10 2.10920 -0.00031 0.00000 -0.00677 -0.00603 2.10316 A11 2.12035 -0.00090 0.00000 -0.00342 -0.00446 2.11590 A12 1.60182 0.00578 0.00000 0.05850 0.05845 1.66027 A13 2.01452 0.00159 0.00000 0.00288 0.00282 2.01733 A14 1.67579 -0.00858 0.00000 -0.04892 -0.04881 1.62698 A15 1.69856 0.00115 0.00000 0.01192 0.01186 1.71042 A16 1.67579 -0.00858 0.00000 -0.04892 -0.04881 1.62698 A17 1.69856 0.00115 0.00000 0.01192 0.01186 1.71042 A18 1.60182 0.00578 0.00000 0.05850 0.05845 1.66027 A19 2.01452 0.00159 0.00000 0.00288 0.00282 2.01733 A20 2.10920 -0.00031 0.00000 -0.00677 -0.00603 2.10316 A21 2.12035 -0.00090 0.00000 -0.00342 -0.00446 2.11590 A22 2.05475 -0.00108 0.00000 -0.00334 -0.00336 2.05139 A23 2.16332 0.00053 0.00000 -0.00772 -0.00778 2.15554 A24 2.02497 0.00071 0.00000 0.00609 0.00601 2.03098 A25 1.70438 0.00259 0.00000 0.00530 0.00543 1.70982 A26 1.75231 -0.00655 0.00000 -0.05061 -0.05063 1.70168 A27 1.32258 0.02172 0.00000 0.07146 0.07161 1.39418 A28 2.11391 0.00034 0.00000 0.00520 0.00485 2.11876 A29 2.12708 -0.00093 0.00000 -0.00594 -0.00708 2.11999 A30 2.03902 -0.00093 0.00000 -0.00151 -0.00041 2.03861 D1 -3.02310 0.00335 0.00000 -0.00135 -0.00147 -3.02457 D2 0.42684 0.00291 0.00000 0.01757 0.01750 0.44435 D3 0.03009 -0.01770 0.00000 -0.03257 -0.03253 -0.00244 D4 -2.80316 -0.01814 0.00000 -0.01365 -0.01356 -2.81672 D5 1.39101 0.00944 0.00000 0.05476 0.05467 1.44568 D6 -1.44224 0.00900 0.00000 0.07369 0.07365 -1.36859 D7 -2.15895 0.00070 0.00000 0.00724 0.00700 -2.15194 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01178 0.00212 0.00000 0.01419 0.01297 2.02475 D10 2.11246 -0.00142 0.00000 -0.00695 -0.00596 2.10650 D11 -2.01178 -0.00212 0.00000 -0.01419 -0.01297 -2.02475 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.15895 -0.00070 0.00000 -0.00724 -0.00700 2.15194 D15 -2.11246 0.00142 0.00000 0.00695 0.00596 -2.10650 D16 -0.32367 -0.00065 0.00000 -0.02313 -0.02311 -0.34677 D17 3.12836 -0.00237 0.00000 0.00463 0.00459 3.13295 D18 1.38825 -0.00722 0.00000 -0.04563 -0.04567 1.34258 D19 3.13112 -0.00140 0.00000 -0.00542 -0.00543 3.12568 D20 0.29996 -0.00311 0.00000 0.02235 0.02226 0.32222 D21 -1.44014 -0.00796 0.00000 -0.02792 -0.02800 -1.46815 D22 -2.11662 0.00035 0.00000 0.00343 0.00427 -2.11235 D23 2.13039 0.00020 0.00000 0.00793 0.00884 2.13923 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.03618 -0.00015 0.00000 0.00450 0.00456 -2.03161 D27 2.11662 -0.00035 0.00000 -0.00343 -0.00427 2.11235 D28 2.03618 0.00015 0.00000 -0.00450 -0.00456 2.03161 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13039 -0.00020 0.00000 -0.00793 -0.00884 -2.13923 D31 1.44014 0.00796 0.00000 0.02792 0.02800 1.46815 D32 -1.38825 0.00722 0.00000 0.04563 0.04567 -1.34258 D33 -3.13112 0.00140 0.00000 0.00542 0.00543 -3.12568 D34 0.32367 0.00065 0.00000 0.02313 0.02311 0.34677 D35 -0.29996 0.00311 0.00000 -0.02235 -0.02226 -0.32222 D36 -3.12836 0.00237 0.00000 -0.00463 -0.00459 -3.13295 D37 1.44224 -0.00900 0.00000 -0.07369 -0.07365 1.36859 D38 -0.42684 -0.00291 0.00000 -0.01757 -0.01750 -0.44435 D39 2.80316 0.01814 0.00000 0.01365 0.01356 2.81672 D40 -1.39101 -0.00944 0.00000 -0.05476 -0.05467 -1.44568 D41 3.02310 -0.00335 0.00000 0.00135 0.00147 3.02457 D42 -0.03009 0.01770 0.00000 0.03257 0.03253 0.00244 Item Value Threshold Converged? Maximum Force 0.021717 0.000450 NO RMS Force 0.006431 0.000300 NO Maximum Displacement 0.159085 0.001800 NO RMS Displacement 0.053759 0.001200 NO Predicted change in Energy=-1.040486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705922 -2.573739 -0.891982 2 1 0 -0.049806 -3.096106 -0.220966 3 1 0 -0.890924 -3.033442 -1.842957 4 6 0 -1.382645 -1.443874 -0.497210 5 1 0 -2.102599 -1.048962 -1.194932 6 6 0 -0.951185 -0.615689 0.503673 7 1 0 -0.244674 -0.965121 1.234356 8 1 0 -1.504299 0.261236 0.776807 9 6 0 0.762921 0.469050 -0.835742 10 1 0 1.554542 0.173479 -0.171566 11 1 0 0.420240 1.479144 -0.727043 12 6 0 0.503969 -0.249966 -1.971425 13 1 0 -0.290735 0.097642 -2.610737 14 6 0 0.911992 -1.549873 -2.156233 15 1 0 1.765805 -1.947132 -1.639698 16 1 0 0.461278 -2.177727 -2.899578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074066 0.000000 3 H 1.072336 1.828185 0.000000 4 C 1.374917 2.140711 2.139989 0.000000 5 H 2.089840 3.058328 2.413763 1.077546 0.000000 6 C 2.417017 2.736796 3.369842 1.368874 2.097317 7 H 2.705867 2.587863 3.763701 2.126618 3.059470 8 H 3.385166 3.792473 4.253739 2.131975 2.441790 9 C 3.379235 3.707939 4.002141 2.894363 3.262604 10 H 3.629863 3.642329 4.365569 3.368819 3.989527 11 H 4.209668 4.627090 4.829891 3.441983 3.602077 12 C 2.833541 3.386929 3.116082 2.675451 2.834702 13 H 3.203556 3.996132 3.279237 2.834702 2.569447 14 C 2.294401 2.657282 2.355764 2.833541 3.203556 15 H 2.657282 2.574759 2.877428 3.386929 3.996132 16 H 2.355764 2.877428 1.917589 3.116082 3.279237 6 7 8 9 10 6 C 0.000000 7 H 1.074783 0.000000 8 H 1.072164 1.816578 0.000000 9 C 2.430813 2.712453 2.789944 0.000000 10 H 2.712453 2.551510 3.203689 1.074783 0.000000 11 H 2.789944 3.203689 2.729233 1.072164 1.816578 12 C 2.894363 3.368819 3.441983 1.368874 2.126618 13 H 3.262604 3.989527 3.602077 2.097317 3.059470 14 C 3.379235 3.629863 4.209668 2.417017 2.705867 15 H 3.707939 3.642329 4.627090 2.736796 2.587863 16 H 4.002141 4.365569 4.829891 3.369842 3.763701 11 12 13 14 15 11 H 0.000000 12 C 2.131975 0.000000 13 H 2.441790 1.077546 0.000000 14 C 3.385166 1.374917 2.089840 0.000000 15 H 3.792473 2.140711 3.058328 1.074066 0.000000 16 H 4.253739 2.139989 2.413763 1.072336 1.828185 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387237 1.158943 1.147201 2 1 0 -0.502825 1.743543 1.287380 3 1 0 1.295007 1.697795 0.958794 4 6 0 0.387237 -0.202709 1.337726 5 1 0 1.345142 -0.693336 1.284723 6 6 0 -0.730950 -0.982779 1.215406 7 1 0 -1.710721 -0.545099 1.275755 8 1 0 -0.687753 -2.043630 1.364617 9 6 0 -0.730950 -0.982779 -1.215406 10 1 0 -1.710721 -0.545099 -1.275755 11 1 0 -0.687753 -2.043630 -1.364617 12 6 0 0.387237 -0.202709 -1.337726 13 1 0 1.345142 -0.693336 -1.284723 14 6 0 0.387237 1.158943 -1.147201 15 1 0 -0.502825 1.743543 -1.287380 16 1 0 1.295007 1.697795 -0.958794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4830314 3.5241499 2.2929031 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3329278209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.66D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000343 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.578947316 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021143391 0.010436097 -0.014986296 2 1 -0.000248188 0.000525461 -0.000402223 3 1 -0.017106132 -0.010899538 0.012571948 4 6 -0.005336716 -0.002152255 0.005373774 5 1 -0.002084567 -0.000484127 0.003489348 6 6 0.002876454 0.001999778 -0.003421780 7 1 0.000338725 -0.000172856 -0.000960126 8 1 0.000253774 0.000644124 -0.001537074 9 6 -0.003901799 -0.002289710 0.001874800 10 1 -0.000635467 -0.000789355 -0.000198884 11 1 -0.001598449 -0.000528019 -0.000089733 12 6 0.005501118 0.004706262 -0.003094994 13 1 0.003004796 0.002736580 -0.000487521 14 6 -0.018097435 -0.014396708 0.015676792 15 1 -0.000644633 0.000274578 -0.000092437 16 1 0.016535127 0.010389688 -0.013715595 ------------------------------------------------------------------- Cartesian Forces: Max 0.021143391 RMS 0.007791964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016643263 RMS 0.004747038 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 DSYEVD-2 returned Info= 177 IAlg= 4 N= 88 NDim= 88 NE2= 3032534 trying DSYEV. Eigenvalues --- -0.03578 0.00592 0.01630 0.02044 0.02370 Eigenvalues --- 0.03166 0.03873 0.04513 0.04837 0.05686 Eigenvalues --- 0.05795 0.05896 0.06910 0.07404 0.07854 Eigenvalues --- 0.07921 0.08020 0.08209 0.08350 0.08949 Eigenvalues --- 0.09321 0.10094 0.14043 0.15179 0.15204 Eigenvalues --- 0.16718 0.18436 0.22595 0.36028 0.36030 Eigenvalues --- 0.36030 0.36034 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36403 0.37369 0.39416 0.41646 Eigenvalues --- 0.43489 0.497011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.64909 -0.35895 0.22088 -0.22088 0.19876 D3 D20 D35 D17 D36 1 -0.19876 -0.18417 0.18417 -0.16467 0.16467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00214 -0.00126 0.00522 -0.03578 2 R2 0.00252 -0.01589 0.00000 0.00592 3 R3 0.04769 0.08674 0.00000 0.01630 4 R4 -0.55072 -0.35895 0.00000 0.02044 5 R5 0.00010 -0.00185 -0.02940 0.02370 6 R6 -0.06232 -0.07079 0.00557 0.03166 7 R7 -0.00384 -0.00109 0.00000 0.03873 8 R8 -0.00485 -0.00165 0.00000 0.04513 9 R9 0.54208 0.64909 -0.00670 0.04837 10 R10 -0.00384 -0.00109 0.00000 0.05686 11 R11 -0.00485 -0.00165 0.00781 0.05795 12 R12 -0.06232 -0.07079 0.00000 0.05896 13 R13 0.00010 -0.00185 0.01052 0.06910 14 R14 0.04769 0.08674 0.00000 0.07404 15 R15 0.00214 -0.00126 0.00000 0.07854 16 R16 0.00252 -0.01589 -0.00770 0.07921 17 A1 0.00194 0.00541 -0.00608 0.08020 18 A2 -0.00491 -0.00172 0.00000 0.08209 19 A3 0.01309 0.06966 -0.01082 0.08350 20 A4 0.00696 -0.02921 -0.00603 0.08949 21 A5 -0.17765 0.07612 0.00000 0.09321 22 A6 0.12106 0.07080 0.00093 0.10094 23 A7 -0.03516 -0.01272 0.00000 0.14043 24 A8 -0.01245 0.01502 0.00556 0.15179 25 A9 0.00924 0.00391 0.00000 0.15204 26 A10 0.02028 0.02765 0.01893 0.16718 27 A11 0.02499 0.01935 0.00000 0.18436 28 A12 -0.08644 -0.11780 0.00543 0.22595 29 A13 0.00684 0.01322 -0.00020 0.36028 30 A14 0.01043 0.00865 0.00000 0.36030 31 A15 -0.08166 -0.07191 0.00000 0.36030 32 A16 0.01043 0.00865 -0.00055 0.36034 33 A17 -0.08166 -0.07191 -0.00011 0.36055 34 A18 -0.08644 -0.11780 0.00000 0.36059 35 A19 0.00684 0.01322 0.00000 0.36059 36 A20 0.02028 0.02765 0.00000 0.36369 37 A21 0.02499 0.01935 0.00069 0.36403 38 A22 0.00924 0.00391 -0.00896 0.37369 39 A23 -0.01245 0.01502 0.00000 0.39416 40 A24 -0.03516 -0.01272 0.00000 0.41646 41 A25 0.12106 0.07080 0.00776 0.43489 42 A26 0.01309 0.06966 -0.00576 0.49701 43 A27 -0.17765 0.07612 0.000001000.00000 44 A28 -0.00491 -0.00172 0.000001000.00000 45 A29 0.00696 -0.02921 0.000001000.00000 46 A30 0.00194 0.00541 0.000001000.00000 47 D1 -0.06301 0.06173 0.000001000.00000 48 D2 0.07005 0.03962 0.000001000.00000 49 D3 -0.02209 -0.19876 0.000001000.00000 50 D4 0.11097 -0.22088 0.000001000.00000 51 D5 -0.15767 -0.06886 0.000001000.00000 52 D6 -0.02461 -0.09098 0.000001000.00000 53 D7 -0.02841 -0.03355 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.01033 0.00066 0.000001000.00000 56 D10 -0.01808 -0.03421 0.000001000.00000 57 D11 0.01033 -0.00066 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.02841 0.03355 0.000001000.00000 61 D15 0.01808 0.03421 0.000001000.00000 62 D16 -0.04787 0.04872 0.000001000.00000 63 D17 -0.23165 -0.16467 0.000001000.00000 64 D18 -0.08460 -0.00785 0.000001000.00000 65 D19 0.09439 0.02921 0.000001000.00000 66 D20 -0.08939 -0.18417 0.000001000.00000 67 D21 0.05765 -0.02736 0.000001000.00000 68 D22 -0.01161 -0.01506 0.000001000.00000 69 D23 -0.00968 -0.02059 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00193 -0.00553 0.000001000.00000 73 D27 0.01161 0.01506 0.000001000.00000 74 D28 -0.00193 0.00553 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00968 0.02059 0.000001000.00000 77 D31 -0.05765 0.02736 0.000001000.00000 78 D32 0.08460 0.00785 0.000001000.00000 79 D33 -0.09439 -0.02921 0.000001000.00000 80 D34 0.04787 -0.04872 0.000001000.00000 81 D35 0.08939 0.18417 0.000001000.00000 82 D36 0.23165 0.16467 0.000001000.00000 83 D37 0.02461 0.09098 0.000001000.00000 84 D38 -0.07005 -0.03962 0.000001000.00000 85 D39 -0.11097 0.22088 0.000001000.00000 86 D40 0.15767 0.06886 0.000001000.00000 87 D41 0.06301 -0.06173 0.000001000.00000 88 D42 0.02209 0.19876 0.000001000.00000 RFO step: Lambda0=7.462695130D-04 Lambda=-2.54865048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.05673481 RMS(Int)= 0.00291425 Iteration 2 RMS(Cart)= 0.00309224 RMS(Int)= 0.00084470 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00084469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084469 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 -0.00066 0.00000 -0.00146 -0.00146 2.02823 R2 2.02642 -0.00353 0.00000 0.00068 0.00068 2.02710 R3 2.59822 0.00362 0.00000 -0.00706 -0.00706 2.59116 R4 4.33579 0.00719 0.00000 -0.02807 -0.02808 4.30771 R5 2.03627 -0.00104 0.00000 -0.00144 -0.00144 2.03483 R6 2.58680 -0.00236 0.00000 0.01512 0.01512 2.60192 R7 2.03104 -0.00037 0.00000 -0.00110 -0.00110 2.02994 R8 2.02610 0.00000 0.00000 0.00015 0.00015 2.02625 R9 4.59357 -0.00696 0.00000 -0.21363 -0.21362 4.37995 R10 2.03104 -0.00037 0.00000 -0.00110 -0.00110 2.02994 R11 2.02610 0.00000 0.00000 0.00015 0.00015 2.02625 R12 2.58680 -0.00236 0.00000 0.01512 0.01512 2.60192 R13 2.03627 -0.00104 0.00000 -0.00144 -0.00144 2.03483 R14 2.59822 0.00362 0.00000 -0.00706 -0.00706 2.59116 R15 2.02969 -0.00066 0.00000 -0.00146 -0.00146 2.02823 R16 2.02642 -0.00353 0.00000 0.00068 0.00068 2.02710 A1 2.03861 -0.00050 0.00000 -0.00117 -0.00034 2.03827 A2 2.11876 0.00002 0.00000 0.00084 0.00027 2.11903 A3 1.70168 -0.00511 0.00000 -0.05291 -0.05270 1.64898 A4 2.11999 -0.00102 0.00000 -0.00894 -0.01289 2.10710 A5 1.39418 0.01664 0.00000 0.11583 0.11621 1.51039 A6 1.70982 0.00164 0.00000 0.01824 0.01817 1.72798 A7 2.03098 0.00052 0.00000 0.00627 0.00624 2.03722 A8 2.15554 0.00048 0.00000 -0.00535 -0.00551 2.15003 A9 2.05139 -0.00087 0.00000 -0.00562 -0.00560 2.04579 A10 2.10316 -0.00035 0.00000 -0.00660 -0.00606 2.09710 A11 2.11590 -0.00077 0.00000 -0.00354 -0.00417 2.11172 A12 1.66027 0.00466 0.00000 0.05332 0.05302 1.71329 A13 2.01733 0.00099 0.00000 0.00304 0.00288 2.02021 A14 1.62698 -0.00558 0.00000 -0.03913 -0.03894 1.58804 A15 1.71042 0.00103 0.00000 0.00471 0.00476 1.71518 A16 1.62698 -0.00558 0.00000 -0.03913 -0.03894 1.58804 A17 1.71042 0.00103 0.00000 0.00471 0.00476 1.71518 A18 1.66027 0.00466 0.00000 0.05332 0.05302 1.71329 A19 2.01733 0.00099 0.00000 0.00304 0.00288 2.02021 A20 2.10316 -0.00035 0.00000 -0.00660 -0.00606 2.09710 A21 2.11590 -0.00077 0.00000 -0.00354 -0.00417 2.11172 A22 2.05139 -0.00087 0.00000 -0.00562 -0.00560 2.04579 A23 2.15554 0.00048 0.00000 -0.00535 -0.00551 2.15003 A24 2.03098 0.00052 0.00000 0.00627 0.00624 2.03722 A25 1.70982 0.00164 0.00000 0.01824 0.01817 1.72798 A26 1.70168 -0.00511 0.00000 -0.05291 -0.05270 1.64898 A27 1.39418 0.01664 0.00000 0.11583 0.11621 1.51039 A28 2.11876 0.00002 0.00000 0.00084 0.00027 2.11903 A29 2.11999 -0.00102 0.00000 -0.00894 -0.01289 2.10710 A30 2.03861 -0.00050 0.00000 -0.00117 -0.00034 2.03827 D1 -3.02457 0.00225 0.00000 0.00805 0.00783 -3.01674 D2 0.44435 0.00196 0.00000 0.02543 0.02534 0.46968 D3 -0.00244 -0.01314 0.00000 -0.08674 -0.08640 -0.08885 D4 -2.81672 -0.01343 0.00000 -0.06936 -0.06890 -2.88562 D5 1.44568 0.00733 0.00000 0.05962 0.05937 1.50505 D6 -1.36859 0.00703 0.00000 0.07700 0.07688 -1.29171 D7 -2.15194 0.00087 0.00000 0.00801 0.00866 -2.14328 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.02475 0.00116 0.00000 0.01280 0.01069 2.03543 D10 2.10650 -0.00029 0.00000 -0.00479 -0.00203 2.10447 D11 -2.02475 -0.00116 0.00000 -0.01280 -0.01069 -2.03543 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.15194 -0.00087 0.00000 -0.00801 -0.00866 2.14328 D15 -2.10650 0.00029 0.00000 0.00479 0.00203 -2.10447 D16 -0.34677 -0.00162 0.00000 -0.04366 -0.04361 -0.39039 D17 3.13295 -0.00136 0.00000 -0.01935 -0.01946 3.11349 D18 1.34258 -0.00540 0.00000 -0.05836 -0.05850 1.28408 D19 3.12568 -0.00216 0.00000 -0.02815 -0.02808 3.09760 D20 0.32222 -0.00190 0.00000 -0.00384 -0.00393 0.31829 D21 -1.46815 -0.00594 0.00000 -0.04285 -0.04297 -1.51111 D22 -2.11235 0.00057 0.00000 0.00571 0.00632 -2.10602 D23 2.13923 0.00046 0.00000 0.00923 0.00979 2.14901 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.03161 -0.00011 0.00000 0.00352 0.00346 -2.02815 D27 2.11235 -0.00057 0.00000 -0.00571 -0.00632 2.10602 D28 2.03161 0.00011 0.00000 -0.00352 -0.00346 2.02815 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.13923 -0.00046 0.00000 -0.00923 -0.00979 -2.14901 D31 1.46815 0.00594 0.00000 0.04285 0.04297 1.51111 D32 -1.34258 0.00540 0.00000 0.05836 0.05850 -1.28408 D33 -3.12568 0.00216 0.00000 0.02815 0.02808 -3.09760 D34 0.34677 0.00162 0.00000 0.04366 0.04361 0.39039 D35 -0.32222 0.00190 0.00000 0.00384 0.00393 -0.31829 D36 -3.13295 0.00136 0.00000 0.01935 0.01946 -3.11349 D37 1.36859 -0.00703 0.00000 -0.07700 -0.07688 1.29171 D38 -0.44435 -0.00196 0.00000 -0.02543 -0.02534 -0.46968 D39 2.81672 0.01343 0.00000 0.06936 0.06890 2.88562 D40 -1.44568 -0.00733 0.00000 -0.05962 -0.05937 -1.50505 D41 3.02457 -0.00225 0.00000 -0.00805 -0.00783 3.01674 D42 0.00244 0.01314 0.00000 0.08674 0.08640 0.08885 Item Value Threshold Converged? Maximum Force 0.016643 0.000450 NO RMS Force 0.004747 0.000300 NO Maximum Displacement 0.172783 0.001800 NO RMS Displacement 0.057559 0.001200 NO Predicted change in Energy=-1.204115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701233 -2.569617 -0.896126 2 1 0 -0.001798 -3.065450 -0.250450 3 1 0 -0.982357 -3.087243 -1.792624 4 6 0 -1.388551 -1.456696 -0.484862 5 1 0 -2.155796 -1.089866 -1.145344 6 6 0 -0.913232 -0.588162 0.471958 7 1 0 -0.176846 -0.917280 1.181410 8 1 0 -1.468841 0.286081 0.748914 9 6 0 0.721160 0.446132 -0.805168 10 1 0 1.483662 0.133541 -0.116125 11 1 0 0.383123 1.458061 -0.698225 12 6 0 0.521602 -0.247893 -1.977470 13 1 0 -0.226750 0.130894 -2.652715 14 6 0 0.906203 -1.552382 -2.152189 15 1 0 1.723863 -1.973398 -1.598895 16 1 0 0.533748 -2.127805 -2.977320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073293 0.000000 3 H 1.072695 1.827641 0.000000 4 C 1.371181 2.136848 2.129300 0.000000 5 H 2.089862 3.056710 2.405296 1.076785 0.000000 6 C 2.417181 2.736703 3.373206 1.376875 2.100318 7 H 2.705800 2.587566 3.768615 2.129708 3.059380 8 H 3.383842 3.792585 4.251517 2.136802 2.439949 9 C 3.335598 3.627890 4.044969 2.859061 3.279006 10 H 3.562195 3.529614 4.389231 3.303700 3.975131 11 H 4.175785 4.561887 4.870527 3.417625 3.624632 12 C 2.838139 3.345919 3.218380 2.708832 2.927424 13 H 3.256301 4.004759 3.415714 2.927424 2.735624 14 C 2.279542 2.594312 2.460029 2.838139 3.256301 15 H 2.594312 2.447200 2.932884 3.345919 4.004759 16 H 2.460029 2.932884 2.150024 3.218380 3.415714 6 7 8 9 10 6 C 0.000000 7 H 1.074199 0.000000 8 H 1.072243 1.817796 0.000000 9 C 2.317769 2.571342 2.690147 0.000000 10 H 2.571342 2.354806 3.080396 1.074199 0.000000 11 H 2.690147 3.080396 2.626313 1.072243 1.817796 12 C 2.859061 3.303700 3.417625 1.376875 2.129708 13 H 3.279006 3.975131 3.624632 2.100318 3.059380 14 C 3.335598 3.562195 4.175785 2.417181 2.705800 15 H 3.627890 3.529614 4.561887 2.736703 2.587566 16 H 4.044969 4.389231 4.870527 3.373206 3.768615 11 12 13 14 15 11 H 0.000000 12 C 2.136802 0.000000 13 H 2.439949 1.076785 0.000000 14 C 3.383842 1.371181 2.089862 0.000000 15 H 3.792585 2.136848 3.056710 1.073293 0.000000 16 H 4.251517 2.129300 2.405296 1.072695 1.827641 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383329 1.159083 1.139771 2 1 0 -0.516080 1.738733 1.223600 3 1 0 1.305175 1.703768 1.075012 4 6 0 0.383329 -0.195193 1.354416 5 1 0 1.343016 -0.683340 1.367812 6 6 0 -0.724373 -0.989264 1.158885 7 1 0 -1.707843 -0.557582 1.177403 8 1 0 -0.677978 -2.049336 1.313156 9 6 0 -0.724373 -0.989264 -1.158885 10 1 0 -1.707843 -0.557582 -1.177403 11 1 0 -0.677978 -2.049336 -1.313156 12 6 0 0.383329 -0.195193 -1.354416 13 1 0 1.343016 -0.683340 -1.367812 14 6 0 0.383329 1.159083 -1.139771 15 1 0 -0.516080 1.738733 -1.223600 16 1 0 1.305175 1.703768 -1.075012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4852016 3.5973244 2.3199575 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0106428168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.56D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002454 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591044352 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011708606 0.007995347 -0.012492450 2 1 -0.000120418 0.000370231 0.000022644 3 1 -0.009121542 -0.007209741 0.008933755 4 6 -0.002970279 -0.001747397 0.005392028 5 1 -0.001897601 -0.000613946 0.002494460 6 6 0.007297839 0.004277369 -0.007113807 7 1 -0.001530570 -0.001033372 0.000833225 8 1 -0.000670177 -0.000332470 -0.000176419 9 6 -0.008179943 -0.005517448 0.004980652 10 1 0.001289425 0.000751208 -0.001370341 11 1 0.000068453 0.000134958 -0.000753590 12 6 0.005273538 0.003469545 -0.001049755 13 1 0.002314394 0.002051535 -0.000796826 14 6 -0.014675325 -0.008701218 0.008124160 15 1 -0.000216070 0.000309699 0.000097387 16 1 0.011429670 0.005795700 -0.007125123 ------------------------------------------------------------------- Cartesian Forces: Max 0.014675325 RMS 0.005591033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010541846 RMS 0.003051278 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 --- -0.03761 0.00595 0.01582 0.02053 0.02452 Eigenvalues --- 0.03133 0.03936 0.04848 0.04962 0.05847 Eigenvalues --- 0.05973 0.06146 0.06612 0.07136 0.07945 Eigenvalues --- 0.07997 0.08092 0.08282 0.08302 0.08901 Eigenvalues --- 0.09005 0.10200 0.14583 0.15064 0.15132 Eigenvalues --- 0.16486 0.18701 0.22642 0.36028 0.36030 Eigenvalues --- 0.36030 0.36034 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36403 0.37364 0.39405 0.41638 Eigenvalues --- 0.43448 0.496501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D20 1 0.67394 -0.34638 0.20048 -0.20048 -0.18262 D35 D42 D3 D17 D36 1 0.18262 0.18076 -0.18076 -0.16588 0.16588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00184 -0.00132 -0.00122 -0.03761 2 R2 0.00240 -0.01630 0.00000 0.00595 3 R3 0.04623 0.08664 0.00000 0.01582 4 R4 -0.56665 -0.34638 0.00000 0.02053 5 R5 -0.00003 -0.00189 -0.02157 0.02452 6 R6 -0.06197 -0.07067 0.00084 0.03133 7 R7 -0.00420 -0.00099 0.00000 0.03936 8 R8 -0.00518 -0.00175 0.00000 0.04848 9 R9 0.53060 0.67394 -0.00348 0.04962 10 R10 -0.00420 -0.00099 0.00000 0.05847 11 R11 -0.00518 -0.00175 0.00000 0.05973 12 R12 -0.06197 -0.07067 -0.00624 0.06146 13 R13 -0.00003 -0.00189 0.00657 0.06612 14 R14 0.04623 0.08664 0.00000 0.07136 15 R15 0.00184 -0.00132 -0.00596 0.07945 16 R16 0.00240 -0.01630 0.00000 0.07997 17 A1 0.00314 -0.00247 -0.00362 0.08092 18 A2 0.00165 -0.00611 0.00000 0.08282 19 A3 0.00131 0.07502 0.00516 0.08302 20 A4 -0.00065 -0.03299 0.00000 0.08901 21 A5 -0.15986 0.05749 -0.00329 0.09005 22 A6 0.12987 0.06656 0.00019 0.10200 23 A7 -0.03741 -0.01388 0.00000 0.14583 24 A8 -0.00925 0.01676 0.00369 0.15064 25 A9 0.00581 0.00299 0.00000 0.15132 26 A10 0.02124 0.03042 0.00980 0.16486 27 A11 0.02945 0.02520 0.00000 0.18701 28 A12 -0.07774 -0.12278 0.00220 0.22642 29 A13 0.00683 0.01443 -0.00017 0.36028 30 A14 -0.00316 0.00401 0.00000 0.36030 31 A15 -0.08188 -0.07719 0.00000 0.36030 32 A16 -0.00316 0.00401 -0.00015 0.36034 33 A17 -0.08188 -0.07719 -0.00004 0.36055 34 A18 -0.07774 -0.12278 0.00000 0.36059 35 A19 0.00683 0.01443 0.00000 0.36059 36 A20 0.02124 0.03042 0.00000 0.36369 37 A21 0.02945 0.02520 0.00057 0.36403 38 A22 0.00581 0.00299 -0.00431 0.37364 39 A23 -0.00925 0.01676 0.00000 0.39405 40 A24 -0.03741 -0.01388 0.00000 0.41638 41 A25 0.12987 0.06656 0.00479 0.43448 42 A26 0.00131 0.07502 -0.00390 0.49650 43 A27 -0.15986 0.05749 0.000001000.00000 44 A28 0.00165 -0.00611 0.000001000.00000 45 A29 -0.00065 -0.03299 0.000001000.00000 46 A30 0.00314 -0.00247 0.000001000.00000 47 D1 -0.05408 0.05308 0.000001000.00000 48 D2 0.08093 0.03336 0.000001000.00000 49 D3 -0.03043 -0.18076 0.000001000.00000 50 D4 0.10457 -0.20048 0.000001000.00000 51 D5 -0.14086 -0.07901 0.000001000.00000 52 D6 -0.00585 -0.09873 0.000001000.00000 53 D7 -0.02738 -0.02464 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00605 -0.00131 0.000001000.00000 56 D10 -0.02134 -0.02333 0.000001000.00000 57 D11 0.00605 0.00131 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.02738 0.02464 0.000001000.00000 61 D15 0.02134 0.02333 0.000001000.00000 62 D16 -0.05602 0.06305 0.000001000.00000 63 D17 -0.24294 -0.16588 0.000001000.00000 64 D18 -0.10195 0.00044 0.000001000.00000 65 D19 0.08753 0.04631 0.000001000.00000 66 D20 -0.09939 -0.18262 0.000001000.00000 67 D21 0.04160 -0.01630 0.000001000.00000 68 D22 -0.01284 -0.01871 0.000001000.00000 69 D23 -0.01180 -0.02703 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00104 -0.00832 0.000001000.00000 73 D27 0.01284 0.01871 0.000001000.00000 74 D28 -0.00104 0.00832 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01180 0.02703 0.000001000.00000 77 D31 -0.04160 0.01630 0.000001000.00000 78 D32 0.10195 -0.00044 0.000001000.00000 79 D33 -0.08753 -0.04631 0.000001000.00000 80 D34 0.05602 -0.06305 0.000001000.00000 81 D35 0.09939 0.18262 0.000001000.00000 82 D36 0.24294 0.16588 0.000001000.00000 83 D37 0.00585 0.09873 0.000001000.00000 84 D38 -0.08093 -0.03336 0.000001000.00000 85 D39 -0.10457 0.20048 0.000001000.00000 86 D40 0.14086 0.07901 0.000001000.00000 87 D41 0.05408 -0.05308 0.000001000.00000 88 D42 0.03043 0.18076 0.000001000.00000 RFO step: Lambda0=3.944662587D-05 Lambda=-1.47516485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.05524882 RMS(Int)= 0.00402374 Iteration 2 RMS(Cart)= 0.00322226 RMS(Int)= 0.00155021 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00155018 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155018 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 -0.00024 0.00000 -0.00090 -0.00090 2.02733 R2 2.02710 -0.00160 0.00000 -0.00030 -0.00030 2.02680 R3 2.59116 0.00188 0.00000 0.00481 0.00479 2.59595 R4 4.30771 0.00330 0.00000 -0.11247 -0.11254 4.19517 R5 2.03483 -0.00039 0.00000 -0.00080 -0.00080 2.03403 R6 2.60192 -0.00190 0.00000 0.00292 0.00293 2.60485 R7 2.02994 -0.00018 0.00000 -0.00111 -0.00111 2.02883 R8 2.02625 0.00003 0.00000 0.00012 0.00012 2.02637 R9 4.37995 -0.00713 0.00000 -0.14584 -0.14576 4.23419 R10 2.02994 -0.00018 0.00000 -0.00111 -0.00111 2.02883 R11 2.02625 0.00003 0.00000 0.00012 0.00012 2.02637 R12 2.60192 -0.00190 0.00000 0.00292 0.00293 2.60485 R13 2.03483 -0.00039 0.00000 -0.00080 -0.00080 2.03403 R14 2.59116 0.00188 0.00000 0.00481 0.00479 2.59595 R15 2.02823 -0.00024 0.00000 -0.00090 -0.00090 2.02733 R16 2.02710 -0.00160 0.00000 -0.00030 -0.00030 2.02680 A1 2.03827 -0.00043 0.00000 -0.00648 -0.00766 2.03061 A2 2.11903 -0.00047 0.00000 -0.01072 -0.01207 2.10696 A3 1.64898 -0.00327 0.00000 -0.04473 -0.04419 1.60479 A4 2.10710 -0.00078 0.00000 -0.01087 -0.01894 2.08816 A5 1.51039 0.01054 0.00000 0.14739 0.14753 1.65792 A6 1.72798 0.00103 0.00000 0.03504 0.03475 1.76273 A7 2.03722 0.00059 0.00000 0.00688 0.00693 2.04415 A8 2.15003 -0.00051 0.00000 -0.00979 -0.00991 2.14011 A9 2.04579 -0.00001 0.00000 -0.00153 -0.00159 2.04420 A10 2.09710 -0.00047 0.00000 -0.00683 -0.00694 2.09016 A11 2.11172 -0.00081 0.00000 -0.00657 -0.00712 2.10460 A12 1.71329 0.00327 0.00000 0.04143 0.04115 1.75444 A13 2.02021 0.00044 0.00000 0.00002 -0.00015 2.02006 A14 1.58804 -0.00230 0.00000 -0.01171 -0.01134 1.57669 A15 1.71518 0.00129 0.00000 0.00679 0.00680 1.72198 A16 1.58804 -0.00230 0.00000 -0.01171 -0.01134 1.57669 A17 1.71518 0.00129 0.00000 0.00679 0.00680 1.72198 A18 1.71329 0.00327 0.00000 0.04143 0.04115 1.75444 A19 2.02021 0.00044 0.00000 0.00002 -0.00015 2.02006 A20 2.09710 -0.00047 0.00000 -0.00683 -0.00694 2.09016 A21 2.11172 -0.00081 0.00000 -0.00657 -0.00712 2.10460 A22 2.04579 -0.00001 0.00000 -0.00153 -0.00159 2.04420 A23 2.15003 -0.00051 0.00000 -0.00979 -0.00991 2.14011 A24 2.03722 0.00059 0.00000 0.00688 0.00693 2.04415 A25 1.72798 0.00103 0.00000 0.03504 0.03475 1.76273 A26 1.64898 -0.00327 0.00000 -0.04473 -0.04419 1.60479 A27 1.51039 0.01054 0.00000 0.14739 0.14753 1.65792 A28 2.11903 -0.00047 0.00000 -0.01072 -0.01207 2.10696 A29 2.10710 -0.00078 0.00000 -0.01087 -0.01894 2.08816 A30 2.03827 -0.00043 0.00000 -0.00648 -0.00766 2.03061 D1 -3.01674 0.00146 0.00000 0.02473 0.02424 -2.99250 D2 0.46968 0.00124 0.00000 0.03959 0.03919 0.50887 D3 -0.08885 -0.00802 0.00000 -0.13369 -0.13265 -0.22150 D4 -2.88562 -0.00824 0.00000 -0.11883 -0.11769 -3.00331 D5 1.50505 0.00486 0.00000 0.05874 0.05845 1.56351 D6 -1.29171 0.00464 0.00000 0.07360 0.07341 -1.21831 D7 -2.14328 0.00106 0.00000 0.01490 0.01705 -2.12623 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03543 0.00027 0.00000 0.00322 0.00067 2.03611 D10 2.10447 0.00080 0.00000 0.01168 0.01638 2.12085 D11 -2.03543 -0.00027 0.00000 -0.00322 -0.00067 -2.03611 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.14328 -0.00106 0.00000 -0.01490 -0.01705 2.12623 D15 -2.10447 -0.00080 0.00000 -0.01168 -0.01638 -2.12085 D16 -0.39039 -0.00263 0.00000 -0.07988 -0.07969 -0.47008 D17 3.11349 -0.00001 0.00000 -0.03672 -0.03680 3.07669 D18 1.28408 -0.00347 0.00000 -0.07021 -0.07003 1.21405 D19 3.09760 -0.00296 0.00000 -0.06648 -0.06630 3.03130 D20 0.31829 -0.00034 0.00000 -0.02332 -0.02341 0.29488 D21 -1.51111 -0.00380 0.00000 -0.05681 -0.05664 -1.56775 D22 -2.10602 0.00054 0.00000 0.00466 0.00477 -2.10125 D23 2.14901 0.00037 0.00000 0.00602 0.00629 2.15530 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.02815 -0.00018 0.00000 0.00136 0.00151 -2.02664 D27 2.10602 -0.00054 0.00000 -0.00466 -0.00477 2.10125 D28 2.02815 0.00018 0.00000 -0.00136 -0.00151 2.02664 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.14901 -0.00037 0.00000 -0.00602 -0.00629 -2.15530 D31 1.51111 0.00380 0.00000 0.05681 0.05664 1.56775 D32 -1.28408 0.00347 0.00000 0.07021 0.07003 -1.21405 D33 -3.09760 0.00296 0.00000 0.06648 0.06630 -3.03130 D34 0.39039 0.00263 0.00000 0.07988 0.07969 0.47008 D35 -0.31829 0.00034 0.00000 0.02332 0.02341 -0.29488 D36 -3.11349 0.00001 0.00000 0.03672 0.03680 -3.07669 D37 1.29171 -0.00464 0.00000 -0.07360 -0.07341 1.21831 D38 -0.46968 -0.00124 0.00000 -0.03959 -0.03919 -0.50887 D39 2.88562 0.00824 0.00000 0.11883 0.11769 3.00331 D40 -1.50505 -0.00486 0.00000 -0.05874 -0.05845 -1.56351 D41 3.01674 -0.00146 0.00000 -0.02473 -0.02424 2.99250 D42 0.08885 0.00802 0.00000 0.13369 0.13265 0.22150 Item Value Threshold Converged? Maximum Force 0.010542 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.172665 0.001800 NO RMS Displacement 0.055039 0.001200 NO Predicted change in Energy=-8.677928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684894 -2.554492 -0.917010 2 1 0 0.049348 -3.023565 -0.291079 3 1 0 -1.071940 -3.147064 -1.722858 4 6 0 -1.395956 -1.467118 -0.470798 5 1 0 -2.212740 -1.129277 -1.085034 6 6 0 -0.887923 -0.572745 0.446841 7 1 0 -0.143361 -0.895584 1.149724 8 1 0 -1.447757 0.297457 0.728223 9 6 0 0.692078 0.427128 -0.787784 10 1 0 1.445569 0.109940 -0.091879 11 1 0 0.360000 1.441462 -0.684373 12 6 0 0.539050 -0.242587 -1.982826 13 1 0 -0.155394 0.172675 -2.692660 14 6 0 0.880546 -1.563833 -2.140257 15 1 0 1.666212 -2.000364 -1.554509 16 1 0 0.625119 -2.073113 -3.048953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072815 0.000000 3 H 1.072537 1.822781 0.000000 4 C 1.373716 2.131603 2.120108 0.000000 5 H 2.096135 3.055444 2.404102 1.076364 0.000000 6 C 2.414256 2.725715 3.371731 1.378427 2.100359 7 H 2.704925 2.577082 3.766051 2.126437 3.054682 8 H 3.379699 3.782789 4.244262 2.134024 2.430775 9 C 3.286763 3.545011 4.094017 2.836995 3.308885 10 H 3.509831 3.436272 4.427868 3.271843 3.988137 11 H 4.136855 4.493067 4.917669 3.404238 3.658991 12 C 2.824696 3.291756 3.331494 2.744076 3.027308 13 H 3.297082 4.003182 3.577882 3.027308 2.917570 14 C 2.219987 2.498233 2.548145 2.824696 3.297082 15 H 2.498233 2.292912 2.973338 3.291756 4.003182 16 H 2.548145 2.973338 2.406638 3.331494 3.577882 6 7 8 9 10 6 C 0.000000 7 H 1.073612 0.000000 8 H 1.072307 1.817267 0.000000 9 C 2.240636 2.490274 2.625641 0.000000 10 H 2.490274 2.253298 3.013149 1.073612 0.000000 11 H 2.625641 3.013149 2.563623 1.072307 1.817267 12 C 2.836995 3.271843 3.404238 1.378427 2.126437 13 H 3.308885 3.988137 3.658991 2.100359 3.054682 14 C 3.286763 3.509831 4.136855 2.414256 2.704925 15 H 3.545011 3.436272 4.493067 2.725715 2.577082 16 H 4.094017 4.427868 4.917669 3.371731 3.766051 11 12 13 14 15 11 H 0.000000 12 C 2.134024 0.000000 13 H 2.430775 1.076364 0.000000 14 C 3.379699 1.373716 2.096135 0.000000 15 H 3.782789 2.131603 3.055444 1.072815 0.000000 16 H 4.244262 2.120108 2.404102 1.072537 1.822781 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707617 0.993328 1.109993 2 1 0 -1.703895 0.597054 1.146456 3 1 0 -0.615053 2.057781 1.203319 4 6 0 0.376576 0.191484 1.372038 5 1 0 1.334557 0.674500 1.458785 6 6 0 0.376576 -1.163765 1.120318 7 1 0 -0.549483 -1.706919 1.126649 8 1 0 1.260666 -1.748698 1.281811 9 6 0 0.376576 -1.163765 -1.120318 10 1 0 -0.549483 -1.706919 -1.126649 11 1 0 1.260666 -1.748698 -1.281811 12 6 0 0.376576 0.191484 -1.372038 13 1 0 1.334557 0.674500 -1.458785 14 6 0 -0.707617 0.993328 -1.109993 15 1 0 -1.703895 0.597054 -1.146456 16 1 0 -0.615053 2.057781 -1.203319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5079397 3.6641560 2.3464112 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8174778641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.44D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890978 0.000000 0.000000 -0.454046 Ang= -54.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599752866 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005936128 0.003889976 -0.009802094 2 1 -0.000710882 -0.000435451 0.000818566 3 1 -0.002135335 -0.003929661 0.003805990 4 6 -0.001219294 0.002308145 0.005800378 5 1 -0.001509459 -0.001026112 0.001543810 6 6 0.004817919 0.002226089 -0.006462502 7 1 -0.001437871 -0.000720834 0.001272528 8 1 -0.000944556 -0.000542345 0.000837998 9 6 -0.006396498 -0.004870740 0.002300532 10 1 0.001434626 0.001096970 -0.000972063 11 1 0.000987335 0.000680215 -0.000671597 12 6 0.003048168 0.005008727 0.002465749 13 1 0.001837172 0.001091739 -0.001071273 14 6 -0.010032717 -0.006215602 0.002676088 15 1 0.000906247 0.000587918 -0.000445072 16 1 0.005419016 0.000850965 -0.002097039 ------------------------------------------------------------------- Cartesian Forces: Max 0.010032717 RMS 0.003561970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004061155 RMS 0.001483936 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 --- -0.03686 0.00597 0.01518 0.02059 0.02237 Eigenvalues --- 0.03128 0.04011 0.05124 0.05168 0.06095 Eigenvalues --- 0.06177 0.06185 0.06405 0.06775 0.07891 Eigenvalues --- 0.08068 0.08213 0.08258 0.08531 0.08636 Eigenvalues --- 0.08960 0.10396 0.14951 0.15060 0.15186 Eigenvalues --- 0.16301 0.18974 0.22670 0.36028 0.36030 Eigenvalues --- 0.36030 0.36034 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36403 0.37367 0.39413 0.41606 Eigenvalues --- 0.43393 0.496181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D20 1 0.67804 -0.34952 0.19607 -0.19607 -0.18108 D35 D42 D3 D17 D36 1 0.18108 0.17807 -0.17807 -0.16630 0.16630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00170 -0.00124 -0.00020 -0.03686 2 R2 0.00233 -0.01638 0.00000 0.00597 3 R3 0.04560 0.08747 0.00000 0.01518 4 R4 -0.58385 -0.34952 0.00000 0.02059 5 R5 -0.00012 -0.00181 -0.01124 0.02237 6 R6 -0.06098 -0.07109 -0.00088 0.03128 7 R7 -0.00440 -0.00096 0.00000 0.04011 8 R8 -0.00525 -0.00169 -0.00052 0.05124 9 R9 0.51783 0.67804 0.00000 0.05168 10 R10 -0.00440 -0.00096 0.00000 0.06095 11 R11 -0.00525 -0.00169 0.00000 0.06177 12 R12 -0.06098 -0.07109 0.00269 0.06185 13 R13 -0.00012 -0.00181 0.00213 0.06405 14 R14 0.04560 0.08747 0.00000 0.06775 15 R15 0.00170 -0.00124 -0.00194 0.07891 16 R16 0.00233 -0.01638 0.00000 0.08068 17 A1 0.00747 -0.01614 -0.00015 0.08213 18 A2 0.00586 -0.01713 0.00000 0.08258 19 A3 -0.00398 0.07379 -0.00118 0.08531 20 A4 -0.01305 -0.03812 0.00000 0.08636 21 A5 -0.13841 0.05798 -0.00158 0.08960 22 A6 0.13549 0.06719 0.00093 0.10396 23 A7 -0.03837 -0.01357 0.00154 0.14951 24 A8 -0.00945 0.01598 0.00000 0.15060 25 A9 0.00435 0.00318 0.00000 0.15186 26 A10 0.02329 0.03298 0.00275 0.16301 27 A11 0.03269 0.02944 0.00000 0.18974 28 A12 -0.07252 -0.12218 0.00029 0.22670 29 A13 0.00793 0.01647 -0.00014 0.36028 30 A14 -0.00768 0.00319 0.00000 0.36030 31 A15 -0.08163 -0.07785 0.00000 0.36030 32 A16 -0.00768 0.00319 0.00035 0.36034 33 A17 -0.08163 -0.07785 0.00031 0.36055 34 A18 -0.07252 -0.12218 0.00000 0.36059 35 A19 0.00793 0.01647 0.00000 0.36059 36 A20 0.02329 0.03298 0.00000 0.36369 37 A21 0.03269 0.02944 0.00017 0.36403 38 A22 0.00435 0.00318 -0.00064 0.37367 39 A23 -0.00945 0.01598 0.00000 0.39413 40 A24 -0.03837 -0.01357 0.00000 0.41606 41 A25 0.13549 0.06719 0.00576 0.43393 42 A26 -0.00398 0.07379 -0.00149 0.49618 43 A27 -0.13841 0.05798 0.000001000.00000 44 A28 0.00586 -0.01713 0.000001000.00000 45 A29 -0.01305 -0.03812 0.000001000.00000 46 A30 0.00747 -0.01614 0.000001000.00000 47 D1 -0.04855 0.04687 0.000001000.00000 48 D2 0.08861 0.02886 0.000001000.00000 49 D3 -0.04617 -0.17807 0.000001000.00000 50 D4 0.09098 -0.19607 0.000001000.00000 51 D5 -0.13115 -0.07911 0.000001000.00000 52 D6 0.00601 -0.09711 0.000001000.00000 53 D7 -0.02682 -0.01156 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00427 -0.00303 0.000001000.00000 56 D10 -0.02254 -0.00853 0.000001000.00000 57 D11 0.00427 0.00303 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.02682 0.01156 0.000001000.00000 61 D15 0.02254 0.00853 0.000001000.00000 62 D16 -0.06628 0.06074 0.000001000.00000 63 D17 -0.24894 -0.16630 0.000001000.00000 64 D18 -0.11272 -0.00007 0.000001000.00000 65 D19 0.07911 0.04596 0.000001000.00000 66 D20 -0.10355 -0.18108 0.000001000.00000 67 D21 0.03267 -0.01485 0.000001000.00000 68 D22 -0.01377 -0.02032 0.000001000.00000 69 D23 -0.01385 -0.03125 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00009 -0.01094 0.000001000.00000 73 D27 0.01377 0.02032 0.000001000.00000 74 D28 0.00009 0.01094 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01385 0.03125 0.000001000.00000 77 D31 -0.03267 0.01485 0.000001000.00000 78 D32 0.11272 0.00007 0.000001000.00000 79 D33 -0.07911 -0.04596 0.000001000.00000 80 D34 0.06628 -0.06074 0.000001000.00000 81 D35 0.10355 0.18108 0.000001000.00000 82 D36 0.24894 0.16630 0.000001000.00000 83 D37 -0.00601 0.09711 0.000001000.00000 84 D38 -0.08861 -0.02886 0.000001000.00000 85 D39 -0.09098 0.19607 0.000001000.00000 86 D40 0.13115 0.07911 0.000001000.00000 87 D41 0.04855 -0.04687 0.000001000.00000 88 D42 0.04617 0.17807 0.000001000.00000 RFO step: Lambda0=1.118966950D-06 Lambda=-5.04332485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04152451 RMS(Int)= 0.00244376 Iteration 2 RMS(Cart)= 0.00199297 RMS(Int)= 0.00111989 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00111989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111989 ClnCor: largest displacement from symmetrization is 8.89D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 0.00018 0.00000 0.00095 0.00095 2.02827 R2 2.02680 0.00008 0.00000 0.00191 0.00191 2.02871 R3 2.59595 0.00349 0.00000 0.01592 0.01595 2.61189 R4 4.19517 -0.00086 0.00000 -0.12549 -0.12539 4.06978 R5 2.03403 -0.00006 0.00000 0.00012 0.00012 2.03415 R6 2.60485 -0.00194 0.00000 -0.00288 -0.00290 2.60195 R7 2.02883 0.00005 0.00000 -0.00008 -0.00008 2.02875 R8 2.02637 0.00027 0.00000 0.00147 0.00147 2.02784 R9 4.23419 -0.00311 0.00000 -0.11913 -0.11924 4.11495 R10 2.02883 0.00005 0.00000 -0.00008 -0.00008 2.02875 R11 2.02637 0.00027 0.00000 0.00147 0.00147 2.02784 R12 2.60485 -0.00194 0.00000 -0.00288 -0.00290 2.60195 R13 2.03403 -0.00006 0.00000 0.00012 0.00012 2.03415 R14 2.59595 0.00349 0.00000 0.01592 0.01595 2.61189 R15 2.02733 0.00018 0.00000 0.00095 0.00095 2.02827 R16 2.02680 0.00008 0.00000 0.00191 0.00191 2.02871 A1 2.03061 -0.00064 0.00000 -0.01896 -0.02054 2.01007 A2 2.10696 -0.00100 0.00000 -0.02797 -0.02903 2.07793 A3 1.60479 -0.00088 0.00000 -0.02033 -0.01966 1.58514 A4 2.08816 0.00028 0.00000 0.00329 -0.00247 2.08569 A5 1.65792 0.00406 0.00000 0.10587 0.10477 1.76269 A6 1.76273 0.00061 0.00000 0.03519 0.03469 1.79742 A7 2.04415 0.00013 0.00000 0.00253 0.00252 2.04667 A8 2.14011 -0.00041 0.00000 -0.00851 -0.00849 2.13162 A9 2.04420 0.00033 0.00000 0.00274 0.00269 2.04689 A10 2.09016 -0.00031 0.00000 -0.00910 -0.00979 2.08038 A11 2.10460 -0.00056 0.00000 -0.00749 -0.00873 2.09588 A12 1.75444 0.00145 0.00000 0.03516 0.03496 1.78940 A13 2.02006 -0.00003 0.00000 -0.00991 -0.01054 2.00952 A14 1.57669 -0.00047 0.00000 0.00560 0.00590 1.58260 A15 1.72198 0.00130 0.00000 0.02551 0.02552 1.74749 A16 1.57669 -0.00047 0.00000 0.00560 0.00590 1.58260 A17 1.72198 0.00130 0.00000 0.02551 0.02552 1.74749 A18 1.75444 0.00145 0.00000 0.03516 0.03496 1.78940 A19 2.02006 -0.00003 0.00000 -0.00991 -0.01054 2.00952 A20 2.09016 -0.00031 0.00000 -0.00910 -0.00979 2.08038 A21 2.10460 -0.00056 0.00000 -0.00749 -0.00873 2.09588 A22 2.04420 0.00033 0.00000 0.00274 0.00269 2.04689 A23 2.14011 -0.00041 0.00000 -0.00851 -0.00849 2.13162 A24 2.04415 0.00013 0.00000 0.00253 0.00252 2.04667 A25 1.76273 0.00061 0.00000 0.03519 0.03469 1.79742 A26 1.60479 -0.00088 0.00000 -0.02033 -0.01966 1.58514 A27 1.65792 0.00406 0.00000 0.10587 0.10477 1.76269 A28 2.10696 -0.00100 0.00000 -0.02797 -0.02903 2.07793 A29 2.08816 0.00028 0.00000 0.00329 -0.00247 2.08569 A30 2.03061 -0.00064 0.00000 -0.01896 -0.02054 2.01007 D1 -2.99250 0.00139 0.00000 0.04749 0.04691 -2.94558 D2 0.50887 0.00116 0.00000 0.05705 0.05645 0.56533 D3 -0.22150 -0.00297 0.00000 -0.09181 -0.09124 -0.31273 D4 -3.00331 -0.00321 0.00000 -0.08226 -0.08170 -3.08501 D5 1.56351 0.00235 0.00000 0.05775 0.05784 1.62135 D6 -1.21831 0.00212 0.00000 0.06730 0.06738 -1.15093 D7 -2.12623 0.00115 0.00000 0.02827 0.02978 -2.09645 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.03611 -0.00042 0.00000 -0.01276 -0.01409 2.02202 D10 2.12085 0.00157 0.00000 0.04103 0.04387 2.16472 D11 -2.03611 0.00042 0.00000 0.01276 0.01409 -2.02202 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12623 -0.00115 0.00000 -0.02827 -0.02978 2.09645 D15 -2.12085 -0.00157 0.00000 -0.04103 -0.04387 -2.16472 D16 -0.47008 -0.00192 0.00000 -0.09254 -0.09226 -0.56234 D17 3.07669 0.00066 0.00000 -0.01527 -0.01549 3.06119 D18 1.21405 -0.00169 0.00000 -0.06725 -0.06717 1.14688 D19 3.03130 -0.00211 0.00000 -0.08294 -0.08268 2.94862 D20 0.29488 0.00047 0.00000 -0.00567 -0.00592 0.28896 D21 -1.56775 -0.00189 0.00000 -0.05766 -0.05759 -1.62535 D22 -2.10125 0.00025 0.00000 0.00402 0.00413 -2.09712 D23 2.15530 0.00026 0.00000 0.01104 0.01144 2.16674 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.02664 0.00001 0.00000 0.00702 0.00732 -2.01932 D27 2.10125 -0.00025 0.00000 -0.00402 -0.00413 2.09712 D28 2.02664 -0.00001 0.00000 -0.00702 -0.00732 2.01932 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.15530 -0.00026 0.00000 -0.01104 -0.01144 -2.16674 D31 1.56775 0.00189 0.00000 0.05766 0.05759 1.62535 D32 -1.21405 0.00169 0.00000 0.06725 0.06717 -1.14688 D33 -3.03130 0.00211 0.00000 0.08294 0.08268 -2.94862 D34 0.47008 0.00192 0.00000 0.09254 0.09226 0.56234 D35 -0.29488 -0.00047 0.00000 0.00567 0.00592 -0.28896 D36 -3.07669 -0.00066 0.00000 0.01527 0.01549 -3.06119 D37 1.21831 -0.00212 0.00000 -0.06730 -0.06738 1.15093 D38 -0.50887 -0.00116 0.00000 -0.05705 -0.05645 -0.56533 D39 3.00331 0.00321 0.00000 0.08226 0.08170 3.08501 D40 -1.56351 -0.00235 0.00000 -0.05775 -0.05784 -1.62135 D41 2.99250 -0.00139 0.00000 -0.04749 -0.04691 2.94558 D42 0.22150 0.00297 0.00000 0.09181 0.09124 0.31273 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.130641 0.001800 NO RMS Displacement 0.041114 0.001200 NO Predicted change in Energy=-2.965581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671958 -2.537961 -0.947275 2 1 0 0.077499 -2.986262 -0.323296 3 1 0 -1.114125 -3.194057 -1.672903 4 6 0 -1.403830 -1.472657 -0.457539 5 1 0 -2.265588 -1.164415 -1.024156 6 6 0 -0.868888 -0.560263 0.424055 7 1 0 -0.128823 -0.886164 1.130202 8 1 0 -1.441697 0.295350 0.726258 9 6 0 0.666620 0.411454 -0.775803 10 1 0 1.424550 0.096859 -0.083616 11 1 0 0.359832 1.435414 -0.681472 12 6 0 0.552795 -0.234444 -1.986461 13 1 0 -0.086261 0.214730 -2.727098 14 6 0 0.846694 -1.576912 -2.133961 15 1 0 1.617854 -2.011477 -1.526942 16 1 0 0.693282 -2.050275 -3.085224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073317 0.000000 3 H 1.073550 1.812342 0.000000 4 C 1.382155 2.122111 2.127030 0.000000 5 H 2.105278 3.049653 2.422021 1.076426 0.000000 6 C 2.414667 2.709179 3.375536 1.376893 2.100734 7 H 2.709121 2.562349 3.762258 2.119089 3.047038 8 H 3.379477 3.765434 4.247262 2.128064 2.423562 9 C 3.243492 3.477973 4.120139 2.817433 3.338096 10 H 3.476137 3.373073 4.449812 3.256215 4.011551 11 H 4.113751 4.445134 4.958576 3.408449 3.710710 12 C 2.808223 3.250312 3.411194 2.774735 3.119961 13 H 3.329883 4.006424 3.713173 3.119961 3.090553 14 C 2.153635 2.420008 2.583126 2.808223 3.329883 15 H 2.420008 2.184414 2.980522 3.250312 4.006424 16 H 2.583126 2.980522 2.563124 3.411194 3.713173 6 7 8 9 10 6 C 0.000000 7 H 1.073569 0.000000 8 H 1.073085 1.811846 0.000000 9 C 2.177539 2.439139 2.591268 0.000000 10 H 2.439139 2.202875 2.985075 1.073569 0.000000 11 H 2.591268 2.985075 2.554791 1.073085 1.811846 12 C 2.817433 3.256215 3.408449 1.376893 2.119089 13 H 3.338096 4.011551 3.710710 2.100734 3.047038 14 C 3.243492 3.476137 4.113751 2.414667 2.709121 15 H 3.477973 3.373073 4.445134 2.709179 2.562349 16 H 4.120139 4.449812 4.958576 3.375536 3.762258 11 12 13 14 15 11 H 0.000000 12 C 2.128064 0.000000 13 H 2.423562 1.076426 0.000000 14 C 3.379477 1.382155 2.105278 0.000000 15 H 3.765434 2.122111 3.049653 1.073317 0.000000 16 H 4.247262 2.127030 2.422021 1.073550 1.812342 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179408 1.207933 1.076817 2 1 0 -1.250060 1.281938 1.092207 3 1 0 0.344438 2.122358 1.281562 4 6 0 0.414453 -0.000885 1.387368 5 1 0 1.479233 -0.001055 1.545276 6 6 0 -0.179408 -1.206705 1.088770 7 1 0 -1.250370 -1.280395 1.101438 8 1 0 0.342938 -2.124902 1.277395 9 6 0 -0.179408 -1.206705 -1.088770 10 1 0 -1.250370 -1.280395 -1.101438 11 1 0 0.342938 -2.124902 -1.277395 12 6 0 0.414453 -0.000885 -1.387368 13 1 0 1.479233 -0.001055 -1.545276 14 6 0 -0.179408 1.207933 -1.076817 15 1 0 -1.250060 1.281938 -1.092207 16 1 0 0.344438 2.122358 -1.281562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5279603 3.7273623 2.3671220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5091520943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973258 0.000000 0.000000 0.229714 Ang= 26.56 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602673110 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003474024 0.002201749 -0.003450984 2 1 -0.000879174 -0.001206309 0.000983165 3 1 0.000365840 -0.000513038 0.000128537 4 6 -0.001122506 0.001650800 0.001020510 5 1 -0.000612118 -0.000612136 0.000518252 6 6 0.000241537 -0.000819692 -0.000744863 7 1 -0.000044053 0.000031846 0.000421909 8 1 -0.000433562 -0.000106726 0.000349888 9 6 -0.000061637 -0.001011549 -0.000507960 10 1 0.000307583 0.000254372 0.000147138 11 1 0.000336680 0.000380707 -0.000251985 12 6 -0.000252062 0.002201644 0.000340338 13 1 0.000784612 0.000271757 -0.000573164 14 6 -0.004048313 -0.002558618 0.002427029 15 1 0.001518369 0.000310930 -0.000890293 16 1 0.000424780 -0.000475739 0.000082481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048313 RMS 0.001295289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002460831 RMS 0.000523372 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 --- -0.03647 0.00598 0.01447 0.02061 0.02168 Eigenvalues --- 0.03143 0.04072 0.05215 0.05284 0.06093 Eigenvalues --- 0.06313 0.06395 0.06418 0.06594 0.07777 Eigenvalues --- 0.07889 0.08152 0.08276 0.08710 0.08789 Eigenvalues --- 0.09012 0.10673 0.14873 0.15009 0.15737 Eigenvalues --- 0.16189 0.19220 0.22700 0.36028 0.36030 Eigenvalues --- 0.36030 0.36035 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36403 0.37368 0.39397 0.41591 Eigenvalues --- 0.43317 0.496021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.65675 -0.37684 0.20445 -0.20445 0.19061 D3 D20 D35 D17 D36 1 -0.19061 -0.17945 0.17945 -0.16889 0.16889 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00181 -0.00092 0.00219 -0.03647 2 R2 0.00254 -0.01641 0.00000 0.00598 3 R3 0.04633 0.08964 0.00000 0.01447 4 R4 -0.59886 -0.37684 0.00000 0.02061 5 R5 -0.00010 -0.00170 -0.00225 0.02168 6 R6 -0.06027 -0.07110 0.00020 0.03143 7 R7 -0.00441 -0.00087 0.00000 0.04072 8 R8 -0.00510 -0.00143 0.00170 0.05215 9 R9 0.50600 0.65675 0.00000 0.05284 10 R10 -0.00441 -0.00087 -0.00036 0.06093 11 R11 -0.00510 -0.00143 0.00000 0.06313 12 R12 -0.06027 -0.07110 0.00066 0.06395 13 R13 -0.00010 -0.00170 0.00000 0.06418 14 R14 0.04633 0.08964 0.00000 0.06594 15 R15 0.00181 -0.00092 -0.00031 0.07777 16 R16 0.00254 -0.01641 0.00000 0.07889 17 A1 0.00935 -0.03207 -0.00008 0.08152 18 A2 0.00545 -0.03164 0.00000 0.08276 19 A3 -0.00317 0.06916 0.00000 0.08710 20 A4 -0.02240 -0.04295 0.00099 0.08789 21 A5 -0.12334 0.07311 -0.00125 0.09012 22 A6 0.13878 0.07479 -0.00087 0.10673 23 A7 -0.03920 -0.01289 -0.00028 0.14873 24 A8 -0.00969 0.01370 0.00000 0.15009 25 A9 0.00353 0.00356 0.00000 0.15737 26 A10 0.02642 0.03560 -0.00055 0.16189 27 A11 0.03714 0.03382 0.00000 0.19220 28 A12 -0.06918 -0.11452 -0.00173 0.22700 29 A13 0.00987 0.01796 -0.00010 0.36028 30 A14 -0.00804 0.00469 0.00000 0.36030 31 A15 -0.07945 -0.07333 0.00000 0.36030 32 A16 -0.00804 0.00469 0.00073 0.36035 33 A17 -0.07945 -0.07333 0.00033 0.36055 34 A18 -0.06918 -0.11452 0.00000 0.36059 35 A19 0.00987 0.01796 0.00000 0.36059 36 A20 0.02642 0.03560 0.00000 0.36369 37 A21 0.03714 0.03382 0.00006 0.36403 38 A22 0.00353 0.00356 0.00037 0.37368 39 A23 -0.00969 0.01370 0.00000 0.39397 40 A24 -0.03920 -0.01289 0.00000 0.41591 41 A25 0.13878 0.07479 0.00172 0.43317 42 A26 -0.00317 0.06916 0.00048 0.49602 43 A27 -0.12334 0.07311 0.000001000.00000 44 A28 0.00545 -0.03164 0.000001000.00000 45 A29 -0.02240 -0.04295 0.000001000.00000 46 A30 0.00935 -0.03207 0.000001000.00000 47 D1 -0.04287 0.04855 0.000001000.00000 48 D2 0.09552 0.03471 0.000001000.00000 49 D3 -0.05654 -0.19061 0.000001000.00000 50 D4 0.08185 -0.20445 0.000001000.00000 51 D5 -0.12344 -0.06808 0.000001000.00000 52 D6 0.01495 -0.08192 0.000001000.00000 53 D7 -0.02565 0.00256 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00470 -0.00940 0.000001000.00000 56 D10 -0.02095 0.01196 0.000001000.00000 57 D11 0.00470 0.00940 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.02565 -0.00256 0.000001000.00000 61 D15 0.02095 -0.01196 0.000001000.00000 62 D16 -0.07704 0.03829 0.000001000.00000 63 D17 -0.24971 -0.16889 0.000001000.00000 64 D18 -0.11976 -0.01355 0.000001000.00000 65 D19 0.06989 0.02774 0.000001000.00000 66 D20 -0.10277 -0.17945 0.000001000.00000 67 D21 0.02718 -0.02411 0.000001000.00000 68 D22 -0.01533 -0.02171 0.000001000.00000 69 D23 -0.01590 -0.03373 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 -0.00057 -0.01202 0.000001000.00000 73 D27 0.01533 0.02171 0.000001000.00000 74 D28 0.00057 0.01202 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01590 0.03373 0.000001000.00000 77 D31 -0.02718 0.02411 0.000001000.00000 78 D32 0.11976 0.01355 0.000001000.00000 79 D33 -0.06989 -0.02774 0.000001000.00000 80 D34 0.07704 -0.03829 0.000001000.00000 81 D35 0.10277 0.17945 0.000001000.00000 82 D36 0.24971 0.16889 0.000001000.00000 83 D37 -0.01495 0.08192 0.000001000.00000 84 D38 -0.09552 -0.03471 0.000001000.00000 85 D39 -0.08185 0.20445 0.000001000.00000 86 D40 0.12344 0.06808 0.000001000.00000 87 D41 0.04287 -0.04855 0.000001000.00000 88 D42 0.05654 0.19061 0.000001000.00000 RFO step: Lambda0=1.313310452D-04 Lambda=-3.56469209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00992532 RMS(Int)= 0.00013787 Iteration 2 RMS(Cart)= 0.00012538 RMS(Int)= 0.00007494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007494 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 0.00046 0.00000 0.00176 0.00176 2.03004 R2 2.02871 0.00008 0.00000 0.00058 0.00058 2.02929 R3 2.61189 0.00147 0.00000 0.00005 0.00005 2.61194 R4 4.06978 -0.00246 0.00000 -0.01347 -0.01346 4.05632 R5 2.03415 0.00004 0.00000 0.00033 0.00033 2.03448 R6 2.60195 -0.00044 0.00000 0.00316 0.00316 2.60511 R7 2.02875 0.00024 0.00000 0.00088 0.00088 2.02963 R8 2.02784 0.00024 0.00000 0.00107 0.00107 2.02890 R9 4.11495 0.00106 0.00000 -0.06042 -0.06043 4.05453 R10 2.02875 0.00024 0.00000 0.00088 0.00088 2.02963 R11 2.02784 0.00024 0.00000 0.00107 0.00107 2.02890 R12 2.60195 -0.00044 0.00000 0.00316 0.00316 2.60511 R13 2.03415 0.00004 0.00000 0.00033 0.00033 2.03448 R14 2.61189 0.00147 0.00000 0.00005 0.00005 2.61194 R15 2.02827 0.00046 0.00000 0.00176 0.00176 2.03004 R16 2.02871 0.00008 0.00000 0.00058 0.00058 2.02929 A1 2.01007 -0.00036 0.00000 -0.00692 -0.00698 2.00309 A2 2.07793 -0.00042 0.00000 -0.00640 -0.00646 2.07147 A3 1.58514 0.00078 0.00000 0.00818 0.00821 1.59335 A4 2.08569 0.00024 0.00000 0.00412 0.00406 2.08976 A5 1.76269 -0.00023 0.00000 0.00452 0.00448 1.76717 A6 1.79742 0.00050 0.00000 0.00515 0.00515 1.80257 A7 2.04667 0.00032 0.00000 0.00226 0.00226 2.04893 A8 2.13162 -0.00081 0.00000 -0.00580 -0.00580 2.12582 A9 2.04689 0.00050 0.00000 0.00342 0.00342 2.05031 A10 2.08038 0.00012 0.00000 -0.00413 -0.00428 2.07610 A11 2.09588 -0.00022 0.00000 -0.00505 -0.00542 2.09046 A12 1.78940 -0.00002 0.00000 0.01414 0.01414 1.80354 A13 2.00952 -0.00009 0.00000 -0.00720 -0.00737 2.00215 A14 1.58260 -0.00004 0.00000 0.00177 0.00180 1.58440 A15 1.74749 0.00048 0.00000 0.01860 0.01860 1.76609 A16 1.58260 -0.00004 0.00000 0.00177 0.00180 1.58440 A17 1.74749 0.00048 0.00000 0.01860 0.01860 1.76609 A18 1.78940 -0.00002 0.00000 0.01414 0.01414 1.80354 A19 2.00952 -0.00009 0.00000 -0.00720 -0.00737 2.00215 A20 2.08038 0.00012 0.00000 -0.00413 -0.00428 2.07610 A21 2.09588 -0.00022 0.00000 -0.00505 -0.00542 2.09046 A22 2.04689 0.00050 0.00000 0.00342 0.00342 2.05031 A23 2.13162 -0.00081 0.00000 -0.00580 -0.00580 2.12582 A24 2.04667 0.00032 0.00000 0.00226 0.00226 2.04893 A25 1.79742 0.00050 0.00000 0.00515 0.00515 1.80257 A26 1.58514 0.00078 0.00000 0.00818 0.00821 1.59335 A27 1.76269 -0.00023 0.00000 0.00452 0.00448 1.76717 A28 2.07793 -0.00042 0.00000 -0.00640 -0.00646 2.07147 A29 2.08569 0.00024 0.00000 0.00412 0.00406 2.08976 A30 2.01007 -0.00036 0.00000 -0.00692 -0.00698 2.00309 D1 -2.94558 0.00119 0.00000 0.03048 0.03046 -2.91513 D2 0.56533 0.00104 0.00000 0.03006 0.03003 0.59535 D3 -0.31273 -0.00008 0.00000 0.00865 0.00864 -0.30409 D4 -3.08501 -0.00024 0.00000 0.00822 0.00821 -3.07679 D5 1.62135 0.00010 0.00000 0.01972 0.01973 1.64107 D6 -1.15093 -0.00006 0.00000 0.01930 0.01930 -1.13163 D7 -2.09645 0.00015 0.00000 0.00362 0.00361 -2.09285 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.02202 -0.00021 0.00000 -0.00477 -0.00478 2.01724 D10 2.16472 0.00036 0.00000 0.00839 0.00838 2.17310 D11 -2.02202 0.00021 0.00000 0.00477 0.00478 -2.01724 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09645 -0.00015 0.00000 -0.00362 -0.00361 2.09285 D15 -2.16472 -0.00036 0.00000 -0.00839 -0.00838 -2.17310 D16 -0.56234 -0.00019 0.00000 -0.02402 -0.02397 -0.58631 D17 3.06119 0.00028 0.00000 0.01584 0.01577 3.07696 D18 1.14688 -0.00021 0.00000 -0.01476 -0.01476 1.13212 D19 2.94862 -0.00031 0.00000 -0.02422 -0.02417 2.92444 D20 0.28896 0.00015 0.00000 0.01565 0.01557 0.30454 D21 -1.62535 -0.00033 0.00000 -0.01496 -0.01496 -1.64030 D22 -2.09712 -0.00011 0.00000 0.00178 0.00185 -2.09527 D23 2.16674 -0.00006 0.00000 0.00693 0.00707 2.17381 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01932 0.00005 0.00000 0.00514 0.00522 -2.01410 D27 2.09712 0.00011 0.00000 -0.00178 -0.00185 2.09527 D28 2.01932 -0.00005 0.00000 -0.00514 -0.00522 2.01410 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16674 0.00006 0.00000 -0.00693 -0.00707 -2.17381 D31 1.62535 0.00033 0.00000 0.01496 0.01496 1.64030 D32 -1.14688 0.00021 0.00000 0.01476 0.01476 -1.13212 D33 -2.94862 0.00031 0.00000 0.02422 0.02417 -2.92444 D34 0.56234 0.00019 0.00000 0.02402 0.02397 0.58631 D35 -0.28896 -0.00015 0.00000 -0.01565 -0.01557 -0.30454 D36 -3.06119 -0.00028 0.00000 -0.01584 -0.01577 -3.07696 D37 1.15093 0.00006 0.00000 -0.01930 -0.01930 1.13163 D38 -0.56533 -0.00104 0.00000 -0.03006 -0.03003 -0.59535 D39 3.08501 0.00024 0.00000 -0.00822 -0.00821 3.07679 D40 -1.62135 -0.00010 0.00000 -0.01972 -0.01973 -1.64107 D41 2.94558 -0.00119 0.00000 -0.03048 -0.03046 2.91513 D42 0.31273 0.00008 0.00000 -0.00865 -0.00864 0.30409 Item Value Threshold Converged? Maximum Force 0.002461 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.036355 0.001800 NO RMS Displacement 0.009923 0.001200 NO Predicted change in Energy=-1.139284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671643 -2.534330 -0.950397 2 1 0 0.072063 -2.985132 -0.319769 3 1 0 -1.112316 -3.197369 -1.671059 4 6 0 -1.406558 -1.473460 -0.455549 5 1 0 -2.281015 -1.175880 -1.008574 6 6 0 -0.859519 -0.553088 0.412840 7 1 0 -0.120400 -0.880753 1.119868 8 1 0 -1.441258 0.291535 0.730514 9 6 0 0.653441 0.404360 -0.769398 10 1 0 1.413161 0.089731 -0.078468 11 1 0 0.365544 1.434935 -0.681335 12 6 0 0.554832 -0.232232 -1.988194 13 1 0 -0.067023 0.225203 -2.738606 14 6 0 0.841984 -1.576460 -2.133157 15 1 0 1.619854 -2.005642 -1.529225 16 1 0 0.696809 -2.052499 -3.084723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074249 0.000000 3 H 1.073856 1.809360 0.000000 4 C 1.382180 2.118940 2.129767 0.000000 5 H 2.106859 3.047101 2.427172 1.076600 0.000000 6 C 2.412268 2.705439 3.376206 1.378563 2.104505 7 H 2.706323 2.556952 3.760303 2.118358 3.047233 8 H 3.376875 3.758960 4.248318 2.126771 2.425475 9 C 3.228701 3.468259 4.111367 2.805049 3.341467 10 H 3.462999 3.363264 4.440654 3.246007 4.014200 11 H 4.111352 4.444530 4.962042 3.413221 3.731985 12 C 2.807298 3.255021 3.416430 2.781492 3.145180 13 H 3.343393 4.021985 3.734474 3.145180 3.139714 14 C 2.146510 2.421881 2.580731 2.807298 3.343393 15 H 2.421881 2.194958 2.984139 3.255021 4.021985 16 H 2.580731 2.984139 2.565562 3.416430 3.734474 6 7 8 9 10 6 C 0.000000 7 H 1.074034 0.000000 8 H 1.073650 1.808458 0.000000 9 C 2.145564 2.412400 2.578804 0.000000 10 H 2.412400 2.174777 2.973698 1.074034 0.000000 11 H 2.578804 2.973698 2.562267 1.073650 1.808458 12 C 2.805049 3.246007 3.413221 1.378563 2.118358 13 H 3.341467 4.014200 3.731985 2.104505 3.047233 14 C 3.228701 3.462999 4.111352 2.412268 2.706323 15 H 3.468259 3.363264 4.444530 2.705439 2.556952 16 H 4.111367 4.440654 4.962042 3.376206 3.760303 11 12 13 14 15 11 H 0.000000 12 C 2.126771 0.000000 13 H 2.425475 1.076600 0.000000 14 C 3.376875 1.382180 2.106859 0.000000 15 H 3.758960 2.118940 3.047101 1.074249 0.000000 16 H 4.248318 2.129767 2.427172 1.073856 1.809360 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370804 1.162194 1.073255 2 1 0 -0.560118 1.697740 1.097479 3 1 0 1.238689 1.758885 1.282781 4 6 0 0.370804 -0.183028 1.390746 5 1 0 1.324312 -0.649728 1.569857 6 6 0 -0.689641 -1.004484 1.072782 7 1 0 -1.684055 -0.598925 1.087389 8 1 0 -0.630624 -2.056068 1.281134 9 6 0 -0.689641 -1.004484 -1.072782 10 1 0 -1.684055 -0.598925 -1.087389 11 1 0 -0.630624 -2.056068 -1.281134 12 6 0 0.370804 -0.183028 -1.390746 13 1 0 1.324312 -0.649728 -1.569857 14 6 0 0.370804 1.162194 -1.073255 15 1 0 -0.560118 1.697740 -1.097479 16 1 0 1.238689 1.758885 -1.282781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381014 3.7478217 2.3760568 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7687812933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974215 0.000000 0.000000 0.225620 Ang= 26.08 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602772257 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001224217 0.000874723 -0.000252178 2 1 -0.000041601 -0.000298651 -0.000131392 3 1 0.000036777 0.000111442 -0.000072361 4 6 -0.001069345 -0.001013465 -0.001435938 5 1 0.000009769 -0.000070063 0.000188130 6 6 0.000521030 0.000587450 0.001306415 7 1 -0.000379677 -0.000256963 0.000330500 8 1 -0.000012357 0.000248294 -0.000158855 9 6 0.000648381 0.000668042 0.001206902 10 1 0.000416462 0.000246858 -0.000291609 11 1 -0.000279778 0.000079062 0.000050110 12 6 -0.000483942 -0.000643004 -0.001893376 13 1 0.000190344 0.000044211 0.000047027 14 6 -0.000739732 -0.000368125 0.001282467 15 1 0.000085620 -0.000218141 -0.000230804 16 1 -0.000126166 0.000008327 0.000054963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893376 RMS 0.000627737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529647 RMS 0.000314095 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03162 0.00599 0.01427 0.01646 0.02060 Eigenvalues --- 0.03152 0.04105 0.05137 0.05289 0.06084 Eigenvalues --- 0.06317 0.06440 0.06464 0.06637 0.07738 Eigenvalues --- 0.07860 0.08136 0.08293 0.08726 0.08794 Eigenvalues --- 0.09176 0.10818 0.14860 0.15001 0.15891 Eigenvalues --- 0.16185 0.19260 0.22670 0.36028 0.36030 Eigenvalues --- 0.36030 0.36034 0.36054 0.36059 0.36059 Eigenvalues --- 0.36369 0.36406 0.37369 0.39381 0.41584 Eigenvalues --- 0.43372 0.496761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.62255 -0.40057 0.21600 -0.21600 0.20167 D3 D20 D35 D17 D36 1 -0.20167 -0.17759 0.17759 -0.16688 0.16688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00211 -0.00040 0.00086 -0.03162 2 R2 0.00266 -0.01574 0.00000 0.00599 3 R3 0.05581 0.09225 0.00000 0.01427 4 R4 -0.46563 -0.40057 -0.00039 0.01646 5 R5 -0.00004 -0.00059 0.00000 0.02060 6 R6 -0.06392 -0.07787 0.00012 0.03152 7 R7 -0.00351 -0.00087 0.00000 0.04105 8 R8 -0.00410 -0.00199 0.00013 0.05137 9 R9 0.40448 0.62255 0.00000 0.05289 10 R10 -0.00351 -0.00087 -0.00061 0.06084 11 R11 -0.00410 -0.00199 0.00000 0.06317 12 R12 -0.06392 -0.07787 0.00067 0.06440 13 R13 -0.00004 -0.00059 0.00000 0.06464 14 R14 0.05581 0.09225 0.00000 0.06637 15 R15 0.00211 -0.00040 -0.00011 0.07738 16 R16 0.00266 -0.01574 0.00000 0.07860 17 A1 0.01884 -0.04014 -0.00021 0.08136 18 A2 0.00110 -0.04457 0.00000 0.08293 19 A3 -0.07012 0.07253 0.00000 0.08726 20 A4 -0.02729 -0.04218 -0.00025 0.08794 21 A5 -0.08804 0.09244 0.00061 0.09176 22 A6 0.16572 0.08211 0.00005 0.10818 23 A7 -0.06392 -0.01311 -0.00024 0.14860 24 A8 0.01709 0.01257 0.00000 0.15001 25 A9 -0.02590 0.00498 0.00000 0.15891 26 A10 0.01893 0.03688 -0.00047 0.16185 27 A11 0.02075 0.03577 0.00000 0.19260 28 A12 0.00544 -0.10402 -0.00046 0.22670 29 A13 0.01728 0.01516 0.00006 0.36028 30 A14 -0.07585 -0.00300 0.00000 0.36030 31 A15 -0.04661 -0.06374 0.00000 0.36030 32 A16 -0.07585 -0.00300 0.00004 0.36034 33 A17 -0.04661 -0.06374 0.00022 0.36054 34 A18 0.00544 -0.10402 0.00000 0.36059 35 A19 0.01728 0.01516 0.00000 0.36059 36 A20 0.01893 0.03688 0.00000 0.36369 37 A21 0.02075 0.03577 -0.00028 0.36406 38 A22 -0.02590 0.00498 -0.00006 0.37369 39 A23 0.01709 0.01257 0.00000 0.39381 40 A24 -0.06392 -0.01311 0.00000 0.41584 41 A25 0.16572 0.08211 -0.00092 0.43372 42 A26 -0.07012 0.07253 0.00223 0.49676 43 A27 -0.08804 0.09244 0.000001000.00000 44 A28 0.00110 -0.04457 0.000001000.00000 45 A29 -0.02729 -0.04218 0.000001000.00000 46 A30 0.01884 -0.04014 0.000001000.00000 47 D1 -0.06450 0.07145 0.000001000.00000 48 D2 0.16360 0.05712 0.000001000.00000 49 D3 -0.07394 -0.20167 0.000001000.00000 50 D4 0.15415 -0.21600 0.000001000.00000 51 D5 -0.07970 -0.04857 0.000001000.00000 52 D6 0.14840 -0.06290 0.000001000.00000 53 D7 -0.00796 0.01238 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00747 -0.01331 0.000001000.00000 56 D10 -0.00049 0.02570 0.000001000.00000 57 D11 0.00747 0.01331 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00796 -0.01238 0.000001000.00000 61 D15 0.00049 -0.02570 0.000001000.00000 62 D16 -0.14847 0.02265 0.000001000.00000 63 D17 -0.27357 -0.16688 0.000001000.00000 64 D18 -0.22921 -0.03088 0.000001000.00000 65 D19 0.08742 0.01194 0.000001000.00000 66 D20 -0.03768 -0.17759 0.000001000.00000 67 D21 0.00669 -0.04160 0.000001000.00000 68 D22 0.00087 -0.02158 0.000001000.00000 69 D23 0.00534 -0.02950 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00446 -0.00792 0.000001000.00000 73 D27 -0.00087 0.02158 0.000001000.00000 74 D28 -0.00446 0.00792 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00534 0.02950 0.000001000.00000 77 D31 -0.00669 0.04160 0.000001000.00000 78 D32 0.22921 0.03088 0.000001000.00000 79 D33 -0.08742 -0.01194 0.000001000.00000 80 D34 0.14847 -0.02265 0.000001000.00000 81 D35 0.03768 0.17759 0.000001000.00000 82 D36 0.27357 0.16688 0.000001000.00000 83 D37 -0.14840 0.06290 0.000001000.00000 84 D38 -0.16360 -0.05712 0.000001000.00000 85 D39 -0.15415 0.21600 0.000001000.00000 86 D40 0.07970 0.04857 0.000001000.00000 87 D41 0.06450 -0.07145 0.000001000.00000 88 D42 0.07394 0.20167 0.000001000.00000 RFO step: Lambda0=2.354299866D-05 Lambda=-4.34242293D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226708 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00002 0.00000 0.00014 0.00014 2.03018 R2 2.02929 -0.00004 0.00000 -0.00006 -0.00006 2.02924 R3 2.61194 0.00003 0.00000 -0.00222 -0.00222 2.60972 R4 4.05632 -0.00111 0.00000 0.00341 0.00342 4.05973 R5 2.03448 -0.00012 0.00000 -0.00043 -0.00043 2.03405 R6 2.60511 0.00153 0.00000 0.00568 0.00568 2.61078 R7 2.02963 0.00003 0.00000 0.00018 0.00018 2.02981 R8 2.02890 0.00016 0.00000 0.00062 0.00062 2.02952 R9 4.05453 0.00070 0.00000 -0.01870 -0.01870 4.03582 R10 2.02963 0.00003 0.00000 0.00018 0.00018 2.02981 R11 2.02890 0.00016 0.00000 0.00062 0.00062 2.02952 R12 2.60511 0.00153 0.00000 0.00568 0.00568 2.61078 R13 2.03448 -0.00012 0.00000 -0.00043 -0.00043 2.03405 R14 2.61194 0.00003 0.00000 -0.00222 -0.00222 2.60972 R15 2.03004 0.00002 0.00000 0.00014 0.00014 2.03018 R16 2.02929 -0.00004 0.00000 -0.00006 -0.00006 2.02924 A1 2.00309 -0.00007 0.00000 -0.00059 -0.00059 2.00250 A2 2.07147 0.00019 0.00000 0.00318 0.00318 2.07466 A3 1.59335 0.00011 0.00000 0.00012 0.00012 1.59347 A4 2.08976 -0.00014 0.00000 -0.00050 -0.00050 2.08925 A5 1.76717 -0.00029 0.00000 -0.00355 -0.00355 1.76362 A6 1.80257 0.00022 0.00000 -0.00052 -0.00052 1.80205 A7 2.04893 0.00008 0.00000 0.00105 0.00105 2.04997 A8 2.12582 -0.00020 0.00000 -0.00135 -0.00135 2.12447 A9 2.05031 0.00012 0.00000 0.00011 0.00011 2.05042 A10 2.07610 -0.00010 0.00000 -0.00280 -0.00284 2.07326 A11 2.09046 0.00006 0.00000 -0.00238 -0.00241 2.08805 A12 1.80354 -0.00027 0.00000 0.00312 0.00312 1.80666 A13 2.00215 -0.00002 0.00000 -0.00211 -0.00216 1.99999 A14 1.58440 0.00045 0.00000 0.00772 0.00773 1.59213 A15 1.76609 -0.00005 0.00000 0.00383 0.00384 1.76993 A16 1.58440 0.00045 0.00000 0.00772 0.00773 1.59213 A17 1.76609 -0.00005 0.00000 0.00383 0.00384 1.76993 A18 1.80354 -0.00027 0.00000 0.00312 0.00312 1.80666 A19 2.00215 -0.00002 0.00000 -0.00211 -0.00216 1.99999 A20 2.07610 -0.00010 0.00000 -0.00280 -0.00284 2.07326 A21 2.09046 0.00006 0.00000 -0.00238 -0.00241 2.08805 A22 2.05031 0.00012 0.00000 0.00011 0.00011 2.05042 A23 2.12582 -0.00020 0.00000 -0.00135 -0.00135 2.12447 A24 2.04893 0.00008 0.00000 0.00105 0.00105 2.04997 A25 1.80257 0.00022 0.00000 -0.00052 -0.00052 1.80205 A26 1.59335 0.00011 0.00000 0.00012 0.00012 1.59347 A27 1.76717 -0.00029 0.00000 -0.00355 -0.00355 1.76362 A28 2.07147 0.00019 0.00000 0.00318 0.00318 2.07466 A29 2.08976 -0.00014 0.00000 -0.00050 -0.00050 2.08925 A30 2.00309 -0.00007 0.00000 -0.00059 -0.00059 2.00250 D1 -2.91513 0.00006 0.00000 0.00323 0.00323 -2.91190 D2 0.59535 0.00004 0.00000 0.00377 0.00377 0.59912 D3 -0.30409 0.00000 0.00000 0.00739 0.00739 -0.29670 D4 -3.07679 -0.00001 0.00000 0.00793 0.00793 -3.06886 D5 1.64107 -0.00027 0.00000 0.00236 0.00236 1.64343 D6 -1.13163 -0.00029 0.00000 0.00290 0.00290 -1.12873 D7 -2.09285 -0.00027 0.00000 -0.00326 -0.00326 -2.09610 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01724 -0.00008 0.00000 -0.00100 -0.00100 2.01624 D10 2.17310 -0.00018 0.00000 -0.00226 -0.00226 2.17084 D11 -2.01724 0.00008 0.00000 0.00100 0.00100 -2.01624 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09285 0.00027 0.00000 0.00326 0.00326 2.09610 D15 -2.17310 0.00018 0.00000 0.00226 0.00226 -2.17084 D16 -0.58631 -0.00030 0.00000 -0.01119 -0.01118 -0.59749 D17 3.07696 -0.00018 0.00000 0.00479 0.00477 3.08174 D18 1.13212 0.00004 0.00000 -0.00107 -0.00107 1.13105 D19 2.92444 -0.00031 0.00000 -0.01084 -0.01082 2.91362 D20 0.30454 -0.00019 0.00000 0.00514 0.00513 0.30967 D21 -1.64030 0.00003 0.00000 -0.00071 -0.00071 -1.64102 D22 -2.09527 0.00002 0.00000 0.00026 0.00025 -2.09502 D23 2.17381 -0.00006 0.00000 0.00026 0.00025 2.17407 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01410 -0.00008 0.00000 0.00000 0.00000 -2.01410 D27 2.09527 -0.00002 0.00000 -0.00026 -0.00025 2.09502 D28 2.01410 0.00008 0.00000 0.00000 0.00000 2.01410 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17381 0.00006 0.00000 -0.00026 -0.00025 -2.17407 D31 1.64030 -0.00003 0.00000 0.00071 0.00071 1.64102 D32 -1.13212 -0.00004 0.00000 0.00107 0.00107 -1.13105 D33 -2.92444 0.00031 0.00000 0.01084 0.01082 -2.91362 D34 0.58631 0.00030 0.00000 0.01119 0.01118 0.59749 D35 -0.30454 0.00019 0.00000 -0.00514 -0.00513 -0.30967 D36 -3.07696 0.00018 0.00000 -0.00479 -0.00477 -3.08174 D37 1.13163 0.00029 0.00000 -0.00290 -0.00290 1.12873 D38 -0.59535 -0.00004 0.00000 -0.00377 -0.00377 -0.59912 D39 3.07679 0.00001 0.00000 -0.00793 -0.00793 3.06886 D40 -1.64107 0.00027 0.00000 -0.00236 -0.00236 -1.64343 D41 2.91513 -0.00006 0.00000 -0.00323 -0.00323 2.91190 D42 0.30409 0.00000 0.00000 -0.00739 -0.00739 0.29670 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.006744 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-9.906894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671965 -2.534545 -0.949342 2 1 0 0.071778 -2.987477 -0.320159 3 1 0 -1.111148 -3.195246 -1.673009 4 6 0 -1.406524 -1.474170 -0.456190 5 1 0 -2.282042 -1.177835 -1.007766 6 6 0 -0.856109 -0.549958 0.410759 7 1 0 -0.122925 -0.881002 1.122523 8 1 0 -1.440750 0.292364 0.730307 9 6 0 0.649872 0.403074 -0.766027 10 1 0 1.415367 0.092476 -0.079510 11 1 0 0.364864 1.435013 -0.680613 12 6 0 0.554781 -0.232996 -1.988769 13 1 0 -0.065169 0.225071 -2.740048 14 6 0 0.842938 -1.575868 -2.133098 15 1 0 1.621025 -2.007065 -1.530753 16 1 0 0.693964 -2.052916 -3.083538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074324 0.000000 3 H 1.073826 1.809056 0.000000 4 C 1.381004 2.119900 2.128380 0.000000 5 H 2.106282 3.047634 2.425591 1.076375 0.000000 6 C 2.412958 2.708637 3.377082 1.381566 2.107066 7 H 2.707078 2.560562 3.761292 2.119389 3.047627 8 H 3.376932 3.761460 4.248294 2.128284 2.426965 9 C 3.226524 3.468259 4.107519 2.801572 3.339736 10 H 3.466237 3.368865 4.442031 3.249513 4.018232 11 H 4.111522 4.446824 4.960117 3.413433 3.733646 12 C 2.807569 3.256489 3.413203 2.781372 3.146849 13 H 3.345191 4.024311 3.732453 3.146849 3.143799 14 C 2.148318 2.423649 2.579248 2.807569 3.345191 15 H 2.423649 2.197024 2.982747 3.256489 4.024311 16 H 2.579248 2.982747 2.559870 3.413203 3.732453 6 7 8 9 10 6 C 0.000000 7 H 1.074132 0.000000 8 H 1.073976 1.807564 0.000000 9 C 2.135667 2.410952 2.573320 0.000000 10 H 2.410952 2.181487 2.975427 1.074132 0.000000 11 H 2.573320 2.975427 2.560583 1.073976 1.807564 12 C 2.801572 3.249513 3.413433 1.381566 2.119389 13 H 3.339736 4.018232 3.733646 2.107066 3.047627 14 C 3.226524 3.466237 4.111522 2.412958 2.707078 15 H 3.468259 3.368865 4.446824 2.708637 2.560562 16 H 4.107519 4.442031 4.960117 3.377082 3.761292 11 12 13 14 15 11 H 0.000000 12 C 2.128284 0.000000 13 H 2.426965 1.076375 0.000000 14 C 3.376932 1.381004 2.106282 0.000000 15 H 3.761460 2.119900 3.047634 1.074324 0.000000 16 H 4.248294 2.128380 2.425591 1.073826 1.809056 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371304 1.161776 1.074159 2 1 0 -0.557929 1.700389 1.098512 3 1 0 1.241120 1.756905 1.279935 4 6 0 0.371304 -0.182464 1.390686 5 1 0 1.323935 -0.649625 1.571899 6 6 0 -0.690883 -1.004809 1.067833 7 1 0 -1.685040 -0.598749 1.090744 8 1 0 -0.632442 -2.055937 1.280291 9 6 0 -0.690883 -1.004809 -1.067833 10 1 0 -1.685040 -0.598749 -1.090744 11 1 0 -0.632442 -2.055937 -1.280291 12 6 0 0.371304 -0.182464 -1.390686 13 1 0 1.323935 -0.649625 -1.571899 14 6 0 0.371304 1.161776 -1.074159 15 1 0 -0.557929 1.700389 -1.098512 16 1 0 1.241120 1.756905 -1.279935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354443 3.7531400 2.3776279 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7753471544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000347 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802341 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832771 0.000457029 0.000922964 2 1 0.000170666 0.000155155 -0.000264051 3 1 -0.000006890 0.000022303 -0.000061289 4 6 -0.000153511 -0.001545501 -0.001094799 5 1 0.000051928 0.000080111 -0.000031954 6 6 0.001138120 0.001044939 0.000312099 7 1 -0.000233403 -0.000235766 0.000298251 8 1 0.000074970 0.000154060 -0.000244622 9 6 -0.000408828 0.000065982 0.001520897 10 1 0.000378866 0.000151696 -0.000180180 11 1 -0.000286641 -0.000074779 0.000037944 12 6 0.000121036 -0.001371759 -0.001309332 13 1 -0.000074963 -0.000000190 0.000067200 14 6 0.000425026 0.001253002 -0.000059888 15 1 -0.000301902 -0.000143901 0.000105218 16 1 -0.000061703 -0.000012384 -0.000018458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545501 RMS 0.000587195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001108963 RMS 0.000262600 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05650 0.00599 0.01424 0.02053 0.02060 Eigenvalues --- 0.03156 0.04120 0.05304 0.05565 0.05840 Eigenvalues --- 0.06303 0.06471 0.06545 0.06649 0.07725 Eigenvalues --- 0.07863 0.08121 0.08289 0.08716 0.08840 Eigenvalues --- 0.09108 0.10972 0.14871 0.14996 0.15913 Eigenvalues --- 0.16195 0.19264 0.22648 0.36021 0.36030 Eigenvalues --- 0.36030 0.36036 0.36055 0.36059 0.36059 Eigenvalues --- 0.36369 0.36400 0.37370 0.39374 0.41580 Eigenvalues --- 0.42909 0.492571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.66960 -0.36330 0.18437 -0.18437 0.16317 D3 D35 D20 R14 R3 1 -0.16317 0.13848 -0.13848 0.12366 0.12366 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00211 0.00390 -0.00127 -0.05650 2 R2 0.00265 -0.01616 0.00000 0.00599 3 R3 0.05563 0.12366 0.00000 0.01424 4 R4 -0.46637 -0.36330 -0.00028 0.02053 5 R5 -0.00007 0.00089 0.00000 0.02060 6 R6 -0.06373 -0.12019 0.00005 0.03156 7 R7 -0.00351 -0.00649 0.00000 0.04120 8 R8 -0.00407 -0.00366 0.00000 0.05304 9 R9 0.40318 0.66960 -0.00059 0.05565 10 R10 -0.00351 -0.00649 -0.00003 0.05840 11 R11 -0.00407 -0.00366 0.00000 0.06303 12 R12 -0.06373 -0.12019 0.00000 0.06471 13 R13 -0.00007 0.00089 -0.00007 0.06545 14 R14 0.05563 0.12366 0.00000 0.06649 15 R15 0.00211 0.00390 -0.00019 0.07725 16 R16 0.00265 -0.01616 0.00000 0.07863 17 A1 0.01842 -0.02644 0.00006 0.08121 18 A2 0.00120 -0.05239 0.00000 0.08289 19 A3 -0.07055 0.07964 0.00000 0.08716 20 A4 -0.02697 -0.03107 -0.00009 0.08840 21 A5 -0.08794 0.06283 0.00033 0.09108 22 A6 0.16590 0.07365 -0.00047 0.10972 23 A7 -0.06385 -0.01817 0.00009 0.14871 24 A8 0.01686 0.02172 0.00000 0.14996 25 A9 -0.02580 0.00331 0.00000 0.15913 26 A10 0.01922 0.04716 0.00005 0.16195 27 A11 0.02110 0.04988 0.00000 0.19264 28 A12 0.00563 -0.10751 -0.00004 0.22648 29 A13 0.01805 0.01666 0.00023 0.36021 30 A14 -0.07562 -0.07421 0.00000 0.36030 31 A15 -0.04647 -0.03793 0.00000 0.36030 32 A16 -0.07562 -0.07421 -0.00009 0.36036 33 A17 -0.04647 -0.03793 -0.00004 0.36055 34 A18 0.00563 -0.10751 0.00000 0.36059 35 A19 0.01805 0.01666 0.00000 0.36059 36 A20 0.01922 0.04716 0.00000 0.36369 37 A21 0.02110 0.04988 -0.00009 0.36400 38 A22 -0.02580 0.00331 0.00000 0.37370 39 A23 0.01686 0.02172 0.00000 0.39374 40 A24 -0.06385 -0.01817 0.00000 0.41580 41 A25 0.16590 0.07365 -0.00170 0.42909 42 A26 -0.07055 0.07964 0.00081 0.49257 43 A27 -0.08794 0.06283 0.000001000.00000 44 A28 0.00120 -0.05239 0.000001000.00000 45 A29 -0.02697 -0.03107 0.000001000.00000 46 A30 0.01842 -0.02644 0.000001000.00000 47 D1 -0.06377 0.07348 0.000001000.00000 48 D2 0.16399 0.05227 0.000001000.00000 49 D3 -0.07355 -0.16317 0.000001000.00000 50 D4 0.15421 -0.18437 0.000001000.00000 51 D5 -0.07917 -0.04788 0.000001000.00000 52 D6 0.14859 -0.06909 0.000001000.00000 53 D7 -0.00811 0.01979 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00754 -0.00160 0.000001000.00000 56 D10 -0.00057 0.02139 0.000001000.00000 57 D11 0.00754 0.00160 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00811 -0.01979 0.000001000.00000 61 D15 0.00057 -0.02139 0.000001000.00000 62 D16 -0.14952 0.11422 0.000001000.00000 63 D17 -0.27344 -0.12159 0.000001000.00000 64 D18 -0.22964 -0.02228 0.000001000.00000 65 D19 0.08596 0.09733 0.000001000.00000 66 D20 -0.03797 -0.13848 0.000001000.00000 67 D21 0.00583 -0.03917 0.000001000.00000 68 D22 0.00098 -0.01001 0.000001000.00000 69 D23 0.00565 -0.00526 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00467 0.00475 0.000001000.00000 73 D27 -0.00098 0.01001 0.000001000.00000 74 D28 -0.00467 -0.00475 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00565 0.00526 0.000001000.00000 77 D31 -0.00583 0.03917 0.000001000.00000 78 D32 0.22964 0.02228 0.000001000.00000 79 D33 -0.08596 -0.09733 0.000001000.00000 80 D34 0.14952 -0.11422 0.000001000.00000 81 D35 0.03797 0.13848 0.000001000.00000 82 D36 0.27344 0.12159 0.000001000.00000 83 D37 -0.14859 0.06909 0.000001000.00000 84 D38 -0.16399 -0.05227 0.000001000.00000 85 D39 -0.15421 0.18437 0.000001000.00000 86 D40 0.07917 0.04788 0.000001000.00000 87 D41 0.06377 -0.07348 0.000001000.00000 88 D42 0.07355 0.16317 0.000001000.00000 RFO step: Lambda0=2.853410382D-05 Lambda=-2.23145840D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256143 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 ClnCor: largest displacement from symmetrization is 8.19D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 -0.00010 0.00000 -0.00019 -0.00019 2.02998 R2 2.02924 0.00003 0.00000 -0.00033 -0.00033 2.02891 R3 2.60972 -0.00097 0.00000 0.00102 0.00102 2.61074 R4 4.05973 0.00037 0.00000 -0.01018 -0.01018 4.04955 R5 2.03405 0.00000 0.00000 -0.00004 -0.00004 2.03401 R6 2.61078 0.00111 0.00000 -0.00061 -0.00061 2.61018 R7 2.02981 0.00011 0.00000 0.00020 0.00020 2.03001 R8 2.02952 0.00001 0.00000 -0.00003 -0.00003 2.02949 R9 4.03582 -0.00066 0.00000 0.01357 0.01357 4.04939 R10 2.02981 0.00011 0.00000 0.00020 0.00020 2.03001 R11 2.02952 0.00001 0.00000 -0.00003 -0.00003 2.02949 R12 2.61078 0.00111 0.00000 -0.00061 -0.00061 2.61018 R13 2.03405 0.00000 0.00000 -0.00004 -0.00004 2.03401 R14 2.60972 -0.00097 0.00000 0.00102 0.00102 2.61074 R15 2.03018 -0.00010 0.00000 -0.00019 -0.00019 2.02998 R16 2.02924 0.00003 0.00000 -0.00033 -0.00033 2.02891 A1 2.00250 0.00001 0.00000 -0.00135 -0.00135 2.00115 A2 2.07466 0.00013 0.00000 -0.00074 -0.00074 2.07391 A3 1.59347 -0.00014 0.00000 0.00120 0.00121 1.59467 A4 2.08925 -0.00002 0.00000 -0.00128 -0.00129 2.08796 A5 1.76362 -0.00007 0.00000 0.00346 0.00346 1.76707 A6 1.80205 -0.00002 0.00000 0.00193 0.00193 1.80398 A7 2.04997 0.00002 0.00000 -0.00009 -0.00009 2.04988 A8 2.12447 -0.00009 0.00000 0.00004 0.00004 2.12451 A9 2.05042 0.00005 0.00000 0.00011 0.00011 2.05053 A10 2.07326 -0.00009 0.00000 0.00104 0.00104 2.07430 A11 2.08805 0.00002 0.00000 -0.00007 -0.00008 2.08797 A12 1.80666 -0.00001 0.00000 -0.00260 -0.00260 1.80406 A13 1.99999 0.00002 0.00000 0.00073 0.00074 2.00073 A14 1.59213 0.00032 0.00000 0.00333 0.00334 1.59546 A15 1.76993 -0.00021 0.00000 -0.00365 -0.00366 1.76628 A16 1.59213 0.00032 0.00000 0.00333 0.00334 1.59546 A17 1.76993 -0.00021 0.00000 -0.00365 -0.00366 1.76628 A18 1.80666 -0.00001 0.00000 -0.00260 -0.00260 1.80406 A19 1.99999 0.00002 0.00000 0.00073 0.00074 2.00073 A20 2.07326 -0.00009 0.00000 0.00104 0.00104 2.07430 A21 2.08805 0.00002 0.00000 -0.00007 -0.00008 2.08797 A22 2.05042 0.00005 0.00000 0.00011 0.00011 2.05053 A23 2.12447 -0.00009 0.00000 0.00004 0.00004 2.12451 A24 2.04997 0.00002 0.00000 -0.00009 -0.00009 2.04988 A25 1.80205 -0.00002 0.00000 0.00193 0.00193 1.80398 A26 1.59347 -0.00014 0.00000 0.00120 0.00121 1.59467 A27 1.76362 -0.00007 0.00000 0.00346 0.00346 1.76707 A28 2.07466 0.00013 0.00000 -0.00074 -0.00074 2.07391 A29 2.08925 -0.00002 0.00000 -0.00128 -0.00129 2.08796 A30 2.00250 0.00001 0.00000 -0.00135 -0.00135 2.00115 D1 -2.91190 -0.00025 0.00000 0.00071 0.00071 -2.91119 D2 0.59912 -0.00021 0.00000 0.00051 0.00051 0.59964 D3 -0.29670 -0.00001 0.00000 -0.00668 -0.00668 -0.30337 D4 -3.06886 0.00004 0.00000 -0.00687 -0.00687 -3.07573 D5 1.64343 -0.00012 0.00000 -0.00163 -0.00163 1.64180 D6 -1.12873 -0.00007 0.00000 -0.00182 -0.00182 -1.13056 D7 -2.09610 -0.00009 0.00000 0.00011 0.00011 -2.09600 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01624 -0.00003 0.00000 -0.00070 -0.00070 2.01554 D10 2.17084 -0.00006 0.00000 0.00080 0.00081 2.17165 D11 -2.01624 0.00003 0.00000 0.00070 0.00070 -2.01554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09610 0.00009 0.00000 -0.00011 -0.00011 2.09600 D15 -2.17084 0.00006 0.00000 -0.00080 -0.00081 -2.17165 D16 -0.59749 -0.00027 0.00000 -0.00322 -0.00322 -0.60071 D17 3.08174 -0.00018 0.00000 -0.00690 -0.00690 3.07484 D18 1.13105 0.00008 0.00000 -0.00046 -0.00046 1.13060 D19 2.91362 -0.00022 0.00000 -0.00337 -0.00337 2.91025 D20 0.30967 -0.00012 0.00000 -0.00705 -0.00705 0.30262 D21 -1.64102 0.00013 0.00000 -0.00061 -0.00061 -1.64163 D22 -2.09502 0.00000 0.00000 -0.00162 -0.00162 -2.09663 D23 2.17407 -0.00007 0.00000 -0.00272 -0.00271 2.17136 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01410 -0.00007 0.00000 -0.00110 -0.00109 -2.01520 D27 2.09502 0.00000 0.00000 0.00162 0.00162 2.09663 D28 2.01410 0.00007 0.00000 0.00110 0.00109 2.01520 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17407 0.00007 0.00000 0.00272 0.00271 -2.17136 D31 1.64102 -0.00013 0.00000 0.00061 0.00061 1.64163 D32 -1.13105 -0.00008 0.00000 0.00046 0.00046 -1.13060 D33 -2.91362 0.00022 0.00000 0.00337 0.00337 -2.91025 D34 0.59749 0.00027 0.00000 0.00322 0.00322 0.60071 D35 -0.30967 0.00012 0.00000 0.00705 0.00705 -0.30262 D36 -3.08174 0.00018 0.00000 0.00690 0.00690 -3.07484 D37 1.12873 0.00007 0.00000 0.00182 0.00182 1.13056 D38 -0.59912 0.00021 0.00000 -0.00051 -0.00051 -0.59964 D39 3.06886 -0.00004 0.00000 0.00687 0.00687 3.07573 D40 -1.64343 0.00012 0.00000 0.00163 0.00163 -1.64180 D41 2.91190 0.00025 0.00000 -0.00071 -0.00071 2.91119 D42 0.29670 0.00001 0.00000 0.00668 0.00668 0.30337 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.010718 0.001800 NO RMS Displacement 0.002561 0.001200 NO Predicted change in Energy= 3.136059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670375 -2.533395 -0.951264 2 1 0 0.072370 -2.987071 -0.321614 3 1 0 -1.111552 -3.195555 -1.672119 4 6 0 -1.406519 -1.474287 -0.456239 5 1 0 -2.281674 -1.177433 -1.008072 6 6 0 -0.857913 -0.551957 0.413346 7 1 0 -0.127372 -0.883731 1.127644 8 1 0 -1.441398 0.292555 0.729153 9 6 0 0.653131 0.404278 -0.767396 10 1 0 1.421039 0.096151 -0.082297 11 1 0 0.363843 1.434967 -0.681477 12 6 0 0.554817 -0.233093 -1.988842 13 1 0 -0.065659 0.224930 -2.739684 14 6 0 0.840729 -1.577122 -2.132052 15 1 0 1.619642 -2.007909 -1.530664 16 1 0 0.694848 -2.052409 -3.083654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.073651 1.808038 0.000000 4 C 1.381545 2.119847 2.127941 0.000000 5 H 2.106691 3.047546 2.425481 1.076354 0.000000 6 C 2.413177 2.708389 3.376700 1.381246 2.106833 7 H 2.708893 2.562086 3.761889 2.119825 3.047714 8 H 3.377021 3.761855 4.247566 2.127934 2.425877 9 C 3.227290 3.469474 4.109919 2.804993 3.342577 10 H 3.470393 3.373787 4.447121 3.255948 4.023575 11 H 4.109780 4.446220 4.959829 3.413016 3.732299 12 C 2.805182 3.255272 3.413690 2.781416 3.146326 13 H 3.342526 4.022818 3.732735 3.146326 3.142583 14 C 2.142931 2.419921 2.577260 2.805182 3.342526 15 H 2.419921 2.194222 2.981600 3.255272 4.022818 16 H 2.577260 2.981600 2.561698 3.413690 3.732735 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.073960 1.808067 0.000000 9 C 2.142847 2.420605 2.576663 0.000000 10 H 2.420605 2.195838 2.981706 1.074237 0.000000 11 H 2.576663 2.981706 2.560054 1.073960 1.808067 12 C 2.804993 3.255948 3.413016 1.381246 2.119825 13 H 3.342577 4.023575 3.732299 2.106833 3.047714 14 C 3.227290 3.470393 4.109780 2.413177 2.708893 15 H 3.469474 3.373787 4.446220 2.708389 2.562086 16 H 4.109919 4.447121 4.959829 3.376700 3.761889 11 12 13 14 15 11 H 0.000000 12 C 2.127934 0.000000 13 H 2.425877 1.076354 0.000000 14 C 3.377021 1.381545 2.106691 0.000000 15 H 3.761855 2.119847 3.047546 1.074221 0.000000 16 H 4.247566 2.127941 2.425481 1.073651 1.808038 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371484 1.161807 1.071465 2 1 0 -0.557693 1.700252 1.097111 3 1 0 1.240085 1.757135 1.280849 4 6 0 0.371484 -0.182348 1.390708 5 1 0 1.324254 -0.649422 1.571291 6 6 0 -0.691347 -1.004715 1.071423 7 1 0 -1.686067 -0.599977 1.097919 8 1 0 -0.630309 -2.056451 1.280027 9 6 0 -0.691347 -1.004715 -1.071423 10 1 0 -1.686067 -0.599977 -1.097919 11 1 0 -0.630309 -2.056451 -1.280027 12 6 0 0.371484 -0.182348 -1.390708 13 1 0 1.324254 -0.649422 -1.571291 14 6 0 0.371484 1.161807 -1.071465 15 1 0 -0.557693 1.700252 -1.097111 16 1 0 1.240085 1.757135 -1.280849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345094 3.7509075 2.3766562 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7377493239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000061 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602796991 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127093 0.000240936 0.000255008 2 1 0.000118698 0.000045243 -0.000044514 3 1 0.000006698 -0.000023596 -0.000313071 4 6 -0.000082490 -0.000226289 -0.000111645 5 1 0.000073069 0.000105468 -0.000072785 6 6 0.000051050 0.000058500 0.000134005 7 1 0.000170318 0.000034674 -0.000115101 8 1 0.000068164 0.000102110 -0.000148075 9 6 0.000067600 0.000068974 0.000121072 10 1 -0.000110329 -0.000142928 0.000104199 11 1 -0.000178957 -0.000054276 0.000045027 12 6 0.000055200 -0.000139155 -0.000219237 13 1 -0.000122535 -0.000018317 0.000080062 14 6 0.000047236 0.000190400 0.000317409 15 1 -0.000062412 -0.000069369 0.000097007 16 1 -0.000228402 -0.000172375 -0.000129362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317409 RMS 0.000137332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391391 RMS 0.000096526 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05511 0.00600 0.01329 0.01425 0.02060 Eigenvalues --- 0.03347 0.04125 0.04229 0.05313 0.05937 Eigenvalues --- 0.06298 0.06475 0.06651 0.07528 0.07856 Eigenvalues --- 0.07865 0.08283 0.08377 0.08708 0.08864 Eigenvalues --- 0.09027 0.10816 0.14967 0.14997 0.15908 Eigenvalues --- 0.16302 0.19260 0.22610 0.35996 0.36030 Eigenvalues --- 0.36030 0.36036 0.36056 0.36059 0.36059 Eigenvalues --- 0.36369 0.36384 0.37453 0.39376 0.41579 Eigenvalues --- 0.41803 0.489151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D4 D42 1 0.62219 -0.40408 0.17841 -0.17841 0.16811 D3 D35 D20 D17 D36 1 -0.16811 0.13499 -0.13499 -0.12826 0.12826 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00211 0.00570 -0.00012 -0.05511 2 R2 0.00264 -0.01107 0.00000 0.00600 3 R3 0.05581 0.12610 -0.00006 0.01329 4 R4 -0.46561 -0.40408 0.00000 0.01425 5 R5 -0.00007 0.00093 0.00000 0.02060 6 R6 -0.06357 -0.12355 0.00003 0.03347 7 R7 -0.00348 -0.00625 0.00000 0.04125 8 R8 -0.00405 -0.00360 -0.00021 0.04229 9 R9 0.40412 0.62219 0.00000 0.05313 10 R10 -0.00348 -0.00625 0.00009 0.05937 11 R11 -0.00405 -0.00360 0.00000 0.06298 12 R12 -0.06357 -0.12355 0.00000 0.06475 13 R13 -0.00007 0.00093 0.00000 0.06651 14 R14 0.05581 0.12610 0.00021 0.07528 15 R15 0.00211 0.00570 0.00016 0.07856 16 R16 0.00264 -0.01107 0.00000 0.07865 17 A1 0.01888 -0.02834 0.00000 0.08283 18 A2 0.00104 -0.05989 -0.00027 0.08377 19 A3 -0.07020 0.07567 0.00000 0.08708 20 A4 -0.02736 -0.02688 0.00015 0.08864 21 A5 -0.08809 0.06526 0.00016 0.09027 22 A6 0.16569 0.08116 0.00005 0.10816 23 A7 -0.06411 -0.01644 -0.00026 0.14967 24 A8 0.01723 0.01849 0.00000 0.14997 25 A9 -0.02603 0.00134 0.00000 0.15908 26 A10 0.01913 0.04912 -0.00043 0.16302 27 A11 0.02084 0.05289 0.00000 0.19260 28 A12 0.00535 -0.09816 -0.00026 0.22610 29 A13 0.01798 0.01896 0.00005 0.35996 30 A14 -0.07501 -0.10123 0.00000 0.36030 31 A15 -0.04662 -0.03756 0.00000 0.36030 32 A16 -0.07501 -0.10123 0.00005 0.36036 33 A17 -0.04662 -0.03756 0.00000 0.36056 34 A18 0.00535 -0.09816 0.00000 0.36059 35 A19 0.01798 0.01896 0.00000 0.36059 36 A20 0.01913 0.04912 0.00000 0.36369 37 A21 0.02084 0.05289 -0.00010 0.36384 38 A22 -0.02603 0.00134 0.00042 0.37453 39 A23 0.01723 0.01849 0.00000 0.39376 40 A24 -0.06411 -0.01644 0.00000 0.41579 41 A25 0.16569 0.08116 -0.00019 0.41803 42 A26 -0.07020 0.07567 0.00010 0.48915 43 A27 -0.08809 0.06526 0.000001000.00000 44 A28 0.00104 -0.05989 0.000001000.00000 45 A29 -0.02736 -0.02688 0.000001000.00000 46 A30 0.01888 -0.02834 0.000001000.00000 47 D1 -0.06439 0.07604 0.000001000.00000 48 D2 0.16391 0.06574 0.000001000.00000 49 D3 -0.07389 -0.16811 0.000001000.00000 50 D4 0.15442 -0.17841 0.000001000.00000 51 D5 -0.08003 -0.04248 0.000001000.00000 52 D6 0.14827 -0.05278 0.000001000.00000 53 D7 -0.00822 0.02712 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00755 -0.00365 0.000001000.00000 56 D10 -0.00068 0.03077 0.000001000.00000 57 D11 0.00755 0.00365 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00822 -0.02712 0.000001000.00000 61 D15 0.00068 -0.03077 0.000001000.00000 62 D16 -0.14949 0.12500 0.000001000.00000 63 D17 -0.27348 -0.12826 0.000001000.00000 64 D18 -0.22913 -0.03765 0.000001000.00000 65 D19 0.08655 0.11828 0.000001000.00000 66 D20 -0.03744 -0.13499 0.000001000.00000 67 D21 0.00691 -0.04438 0.000001000.00000 68 D22 0.00087 -0.00555 0.000001000.00000 69 D23 0.00541 0.00294 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00455 0.00849 0.000001000.00000 73 D27 -0.00087 0.00555 0.000001000.00000 74 D28 -0.00455 -0.00849 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00541 -0.00294 0.000001000.00000 77 D31 -0.00691 0.04438 0.000001000.00000 78 D32 0.22913 0.03765 0.000001000.00000 79 D33 -0.08655 -0.11828 0.000001000.00000 80 D34 0.14949 -0.12500 0.000001000.00000 81 D35 0.03744 0.13499 0.000001000.00000 82 D36 0.27348 0.12826 0.000001000.00000 83 D37 -0.14827 0.05278 0.000001000.00000 84 D38 -0.16391 -0.06574 0.000001000.00000 85 D39 -0.15442 0.17841 0.000001000.00000 86 D40 0.08003 0.04248 0.000001000.00000 87 D41 0.06439 -0.07604 0.000001000.00000 88 D42 0.07389 0.16811 0.000001000.00000 RFO step: Lambda0=2.406068498D-07 Lambda=-6.25104691D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129880 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00004 0.00000 0.00009 0.00009 2.03008 R2 2.02891 0.00022 0.00000 0.00035 0.00035 2.02926 R3 2.61074 -0.00012 0.00000 0.00025 0.00025 2.61099 R4 4.04955 -0.00039 0.00000 -0.00447 -0.00447 4.04509 R5 2.03401 0.00001 0.00000 -0.00003 -0.00003 2.03398 R6 2.61018 0.00008 0.00000 -0.00029 -0.00029 2.60988 R7 2.03001 0.00003 0.00000 0.00007 0.00007 2.03008 R8 2.02949 0.00000 0.00000 0.00000 0.00000 2.02949 R9 4.04939 -0.00036 0.00000 -0.00243 -0.00243 4.04696 R10 2.03001 0.00003 0.00000 0.00007 0.00007 2.03008 R11 2.02949 0.00000 0.00000 0.00000 0.00000 2.02949 R12 2.61018 0.00008 0.00000 -0.00029 -0.00029 2.60988 R13 2.03401 0.00001 0.00000 -0.00003 -0.00003 2.03398 R14 2.61074 -0.00012 0.00000 0.00025 0.00025 2.61099 R15 2.02998 0.00004 0.00000 0.00009 0.00009 2.03008 R16 2.02891 0.00022 0.00000 0.00035 0.00035 2.02926 A1 2.00115 0.00003 0.00000 -0.00006 -0.00006 2.00109 A2 2.07391 0.00004 0.00000 0.00018 0.00018 2.07410 A3 1.59467 -0.00005 0.00000 -0.00056 -0.00056 1.59411 A4 2.08796 0.00003 0.00000 0.00007 0.00007 2.08803 A5 1.76707 -0.00016 0.00000 -0.00049 -0.00049 1.76658 A6 1.80398 0.00003 0.00000 0.00062 0.00062 1.80460 A7 2.04988 0.00007 0.00000 0.00015 0.00015 2.05003 A8 2.12451 -0.00007 0.00000 -0.00022 -0.00022 2.12429 A9 2.05053 -0.00002 0.00000 -0.00050 -0.00050 2.05003 A10 2.07430 0.00003 0.00000 0.00073 0.00073 2.07502 A11 2.08797 0.00003 0.00000 -0.00026 -0.00026 2.08771 A12 1.80406 0.00000 0.00000 0.00027 0.00027 1.80433 A13 2.00073 0.00005 0.00000 0.00087 0.00087 2.00160 A14 1.59546 -0.00010 0.00000 -0.00077 -0.00078 1.59469 A15 1.76628 -0.00012 0.00000 -0.00204 -0.00204 1.76424 A16 1.59546 -0.00010 0.00000 -0.00077 -0.00078 1.59469 A17 1.76628 -0.00012 0.00000 -0.00204 -0.00204 1.76424 A18 1.80406 0.00000 0.00000 0.00027 0.00027 1.80433 A19 2.00073 0.00005 0.00000 0.00087 0.00087 2.00160 A20 2.07430 0.00003 0.00000 0.00073 0.00073 2.07502 A21 2.08797 0.00003 0.00000 -0.00026 -0.00026 2.08771 A22 2.05053 -0.00002 0.00000 -0.00050 -0.00050 2.05003 A23 2.12451 -0.00007 0.00000 -0.00022 -0.00022 2.12429 A24 2.04988 0.00007 0.00000 0.00015 0.00015 2.05003 A25 1.80398 0.00003 0.00000 0.00062 0.00062 1.80460 A26 1.59467 -0.00005 0.00000 -0.00056 -0.00056 1.59411 A27 1.76707 -0.00016 0.00000 -0.00049 -0.00049 1.76658 A28 2.07391 0.00004 0.00000 0.00018 0.00018 2.07410 A29 2.08796 0.00003 0.00000 0.00007 0.00007 2.08803 A30 2.00115 0.00003 0.00000 -0.00006 -0.00006 2.00109 D1 -2.91119 -0.00012 0.00000 -0.00134 -0.00134 -2.91253 D2 0.59964 -0.00005 0.00000 0.00049 0.00049 0.60012 D3 -0.30337 0.00008 0.00000 -0.00097 -0.00097 -0.30434 D4 -3.07573 0.00016 0.00000 0.00087 0.00087 -3.07487 D5 1.64180 -0.00009 0.00000 -0.00110 -0.00110 1.64070 D6 -1.13056 -0.00001 0.00000 0.00073 0.00073 -1.12983 D7 -2.09600 -0.00003 0.00000 -0.00013 -0.00013 -2.09612 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01554 -0.00001 0.00000 -0.00025 -0.00025 2.01529 D10 2.17165 -0.00002 0.00000 0.00012 0.00012 2.17177 D11 -2.01554 0.00001 0.00000 0.00025 0.00025 -2.01529 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09600 0.00003 0.00000 0.00013 0.00013 2.09612 D15 -2.17165 0.00002 0.00000 -0.00012 -0.00012 -2.17177 D16 -0.60071 0.00010 0.00000 -0.00039 -0.00038 -0.60109 D17 3.07484 -0.00013 0.00000 -0.00338 -0.00338 3.07146 D18 1.13060 0.00000 0.00000 -0.00090 -0.00090 1.12969 D19 2.91025 0.00016 0.00000 0.00131 0.00131 2.91156 D20 0.30262 -0.00008 0.00000 -0.00168 -0.00168 0.30094 D21 -1.64163 0.00006 0.00000 0.00080 0.00080 -1.64083 D22 -2.09663 -0.00001 0.00000 -0.00058 -0.00058 -2.09721 D23 2.17136 -0.00002 0.00000 -0.00104 -0.00104 2.17031 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01520 -0.00001 0.00000 -0.00047 -0.00047 -2.01566 D27 2.09663 0.00001 0.00000 0.00058 0.00058 2.09721 D28 2.01520 0.00001 0.00000 0.00047 0.00047 2.01566 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17136 0.00002 0.00000 0.00104 0.00104 -2.17031 D31 1.64163 -0.00006 0.00000 -0.00080 -0.00080 1.64083 D32 -1.13060 0.00000 0.00000 0.00090 0.00090 -1.12969 D33 -2.91025 -0.00016 0.00000 -0.00131 -0.00131 -2.91156 D34 0.60071 -0.00010 0.00000 0.00039 0.00038 0.60109 D35 -0.30262 0.00008 0.00000 0.00168 0.00168 -0.30094 D36 -3.07484 0.00013 0.00000 0.00338 0.00338 -3.07146 D37 1.13056 0.00001 0.00000 -0.00073 -0.00073 1.12983 D38 -0.59964 0.00005 0.00000 -0.00049 -0.00049 -0.60012 D39 3.07573 -0.00016 0.00000 -0.00087 -0.00087 3.07487 D40 -1.64180 0.00009 0.00000 0.00110 0.00110 -1.64070 D41 2.91119 0.00012 0.00000 0.00134 0.00134 2.91253 D42 0.30337 -0.00008 0.00000 0.00097 0.00097 0.30434 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.004825 0.001800 NO RMS Displacement 0.001299 0.001200 NO Predicted change in Energy=-3.005200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669540 -2.532866 -0.951913 2 1 0 0.073687 -2.986606 -0.322793 3 1 0 -1.110534 -3.194883 -1.673288 4 6 0 -1.406085 -1.474195 -0.456178 5 1 0 -2.280852 -1.176584 -1.008186 6 6 0 -0.857262 -0.551899 0.413059 7 1 0 -0.126167 -0.882836 1.127234 8 1 0 -1.440009 0.293850 0.726905 9 6 0 0.652875 0.403763 -0.766974 10 1 0 1.420164 0.095730 -0.081081 11 1 0 0.361289 1.433767 -0.680644 12 6 0 0.554808 -0.233281 -1.988435 13 1 0 -0.066277 0.224867 -2.738673 14 6 0 0.839896 -1.577648 -2.131399 15 1 0 1.618440 -2.009038 -1.529875 16 1 0 0.693522 -2.053221 -3.082991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074271 0.000000 3 H 1.073836 1.808202 0.000000 4 C 1.381678 2.120119 2.128256 0.000000 5 H 2.106892 3.047917 2.426012 1.076338 0.000000 6 C 2.413010 2.708495 3.376737 1.381090 2.106366 7 H 2.709373 2.562882 3.762640 2.120162 3.047782 8 H 3.376740 3.762251 4.247439 2.127632 2.424816 9 C 3.225953 3.468047 4.108681 2.804039 3.341023 10 H 3.469110 3.372271 4.446086 3.254696 4.021918 11 H 4.107356 4.444150 4.957419 3.410314 3.728556 12 C 2.803836 3.253711 3.412296 2.780788 3.145104 13 H 3.340888 4.021147 3.730980 3.145104 3.140541 14 C 2.140567 2.417290 2.574780 2.803836 3.340888 15 H 2.417290 2.190650 2.978942 3.253711 4.021147 16 H 2.574780 2.978942 2.558373 3.412296 3.730980 6 7 8 9 10 6 C 0.000000 7 H 1.074274 0.000000 8 H 1.073957 1.808600 0.000000 9 C 2.141560 2.418732 2.573698 0.000000 10 H 2.418732 2.192888 2.978706 1.074274 0.000000 11 H 2.573698 2.978706 2.554464 1.073957 1.808600 12 C 2.804039 3.254696 3.410314 1.381090 2.120162 13 H 3.341023 4.021918 3.728556 2.106366 3.047782 14 C 3.225953 3.469110 4.107356 2.413010 2.709373 15 H 3.468047 3.372271 4.444150 2.708495 2.562882 16 H 4.108681 4.446086 4.957419 3.376737 3.762640 11 12 13 14 15 11 H 0.000000 12 C 2.127632 0.000000 13 H 2.424816 1.076338 0.000000 14 C 3.376740 1.381678 2.106892 0.000000 15 H 3.762251 2.120119 3.047917 1.074271 0.000000 16 H 4.247439 2.128256 2.426012 1.073836 1.808202 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178185 1.206628 1.070283 2 1 0 -1.249581 1.281076 1.095325 3 1 0 0.339577 2.123909 1.279186 4 6 0 0.413639 -0.000148 1.390394 5 1 0 1.474840 -0.000234 1.570270 6 6 0 -0.178185 -1.206383 1.070780 7 1 0 -1.249501 -1.281806 1.096444 8 1 0 0.341050 -2.123529 1.277232 9 6 0 -0.178185 -1.206383 -1.070780 10 1 0 -1.249501 -1.281806 -1.096444 11 1 0 0.341050 -2.123529 -1.277232 12 6 0 0.413639 -0.000148 -1.390394 13 1 0 1.474840 -0.000234 -1.570270 14 6 0 -0.178185 1.206628 -1.070283 15 1 0 -1.249581 1.281076 -1.095325 16 1 0 0.339577 2.123909 -1.279186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348544 3.7553808 2.3785054 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7920716399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974105 0.000000 0.000000 -0.226094 Ang= -26.13 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800883 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212536 0.000110270 0.000049915 2 1 -0.000033812 0.000005136 0.000024333 3 1 0.000015298 0.000030890 -0.000165049 4 6 -0.000056938 -0.000135444 -0.000034398 5 1 0.000039962 0.000040835 -0.000081394 6 6 -0.000077362 0.000033143 0.000155042 7 1 0.000038308 0.000013753 -0.000092798 8 1 0.000040869 0.000014605 0.000004585 9 6 0.000099200 0.000144877 0.000017076 10 1 -0.000080558 -0.000061469 0.000000085 11 1 -0.000005404 -0.000014677 0.000040743 12 6 0.000058197 -0.000062583 -0.000124365 13 1 -0.000088732 -0.000040606 0.000019168 14 6 -0.000029439 -0.000042859 0.000238995 15 1 0.000015490 0.000036336 -0.000014192 16 1 -0.000147617 -0.000072207 -0.000037746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238995 RMS 0.000083158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271450 RMS 0.000052132 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06135 0.00600 0.01424 0.01773 0.02062 Eigenvalues --- 0.03103 0.04127 0.04145 0.05312 0.05752 Eigenvalues --- 0.06297 0.06470 0.06649 0.07638 0.07765 Eigenvalues --- 0.07868 0.08287 0.08357 0.08709 0.08949 Eigenvalues --- 0.09172 0.10774 0.14463 0.14989 0.15621 Eigenvalues --- 0.15916 0.19265 0.22321 0.35992 0.36030 Eigenvalues --- 0.36030 0.36048 0.36055 0.36059 0.36059 Eigenvalues --- 0.36348 0.36369 0.37067 0.39374 0.41324 Eigenvalues --- 0.41579 0.487371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D42 D3 D39 1 0.56702 -0.48235 0.16729 -0.16729 0.15101 D4 D36 D17 D35 D20 1 -0.15101 0.14967 -0.14967 0.13024 -0.13024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00213 0.00509 0.00014 -0.06135 2 R2 0.00267 -0.00520 0.00000 0.00600 3 R3 0.05587 0.12489 0.00000 0.01424 4 R4 -0.46530 -0.48235 0.00000 0.01773 5 R5 -0.00007 0.00188 0.00000 0.02062 6 R6 -0.06355 -0.11722 -0.00013 0.03103 7 R7 -0.00347 -0.00946 0.00000 0.04127 8 R8 -0.00404 -0.00395 -0.00014 0.04145 9 R9 0.40398 0.56702 0.00000 0.05312 10 R10 -0.00347 -0.00946 0.00012 0.05752 11 R11 -0.00404 -0.00395 0.00000 0.06297 12 R12 -0.06355 -0.11722 0.00000 0.06470 13 R13 -0.00007 0.00188 0.00000 0.06649 14 R14 0.05587 0.12489 0.00006 0.07638 15 R15 0.00213 0.00509 0.00006 0.07765 16 R16 0.00267 -0.00520 0.00000 0.07868 17 A1 0.01892 -0.02913 0.00000 0.08287 18 A2 0.00113 -0.06501 0.00008 0.08357 19 A3 -0.07018 0.08768 0.00000 0.08709 20 A4 -0.02727 -0.02380 0.00003 0.08949 21 A5 -0.08837 0.04650 0.00012 0.09172 22 A6 0.16554 0.09313 0.00004 0.10774 23 A7 -0.06441 -0.01575 -0.00018 0.14463 24 A8 0.01729 0.01061 0.00000 0.14989 25 A9 -0.02626 -0.00014 -0.00016 0.15621 26 A10 0.01911 0.04500 0.00000 0.15916 27 A11 0.02073 0.05464 0.00000 0.19265 28 A12 0.00531 -0.09141 -0.00013 0.22321 29 A13 0.01785 0.02026 0.00000 0.35992 30 A14 -0.07493 -0.09907 0.00000 0.36030 31 A15 -0.04669 -0.04600 0.00000 0.36030 32 A16 -0.07493 -0.09907 -0.00005 0.36048 33 A17 -0.04669 -0.04600 0.00003 0.36055 34 A18 0.00531 -0.09141 0.00000 0.36059 35 A19 0.01785 0.02026 0.00000 0.36059 36 A20 0.01911 0.04500 -0.00005 0.36348 37 A21 0.02073 0.05464 0.00000 0.36369 38 A22 -0.02626 -0.00014 0.00017 0.37067 39 A23 0.01729 0.01061 0.00000 0.39374 40 A24 -0.06441 -0.01575 -0.00012 0.41324 41 A25 0.16554 0.09313 0.00000 0.41579 42 A26 -0.07018 0.08768 0.00012 0.48737 43 A27 -0.08837 0.04650 0.000001000.00000 44 A28 0.00113 -0.06501 0.000001000.00000 45 A29 -0.02727 -0.02380 0.000001000.00000 46 A30 0.01892 -0.02913 0.000001000.00000 47 D1 -0.06480 0.08314 0.000001000.00000 48 D2 0.16385 0.09942 0.000001000.00000 49 D3 -0.07388 -0.16729 0.000001000.00000 50 D4 0.15477 -0.15101 0.000001000.00000 51 D5 -0.08042 -0.05511 0.000001000.00000 52 D6 0.14822 -0.03883 0.000001000.00000 53 D7 -0.00822 0.02699 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00741 -0.00408 0.000001000.00000 56 D10 -0.00081 0.03107 0.000001000.00000 57 D11 0.00741 0.00408 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00822 -0.02699 0.000001000.00000 61 D15 0.00081 -0.03107 0.000001000.00000 62 D16 -0.14939 0.10332 0.000001000.00000 63 D17 -0.27353 -0.14967 0.000001000.00000 64 D18 -0.22900 -0.05421 0.000001000.00000 65 D19 0.08696 0.12275 0.000001000.00000 66 D20 -0.03717 -0.13024 0.000001000.00000 67 D21 0.00736 -0.03478 0.000001000.00000 68 D22 0.00088 -0.00306 0.000001000.00000 69 D23 0.00528 0.00430 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00440 0.00736 0.000001000.00000 73 D27 -0.00088 0.00306 0.000001000.00000 74 D28 -0.00440 -0.00736 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00528 -0.00430 0.000001000.00000 77 D31 -0.00736 0.03478 0.000001000.00000 78 D32 0.22900 0.05421 0.000001000.00000 79 D33 -0.08696 -0.12275 0.000001000.00000 80 D34 0.14939 -0.10332 0.000001000.00000 81 D35 0.03717 0.13024 0.000001000.00000 82 D36 0.27353 0.14967 0.000001000.00000 83 D37 -0.14822 0.03883 0.000001000.00000 84 D38 -0.16385 -0.09942 0.000001000.00000 85 D39 -0.15477 0.15101 0.000001000.00000 86 D40 0.08042 0.05511 0.000001000.00000 87 D41 0.06480 -0.08314 0.000001000.00000 88 D42 0.07388 0.16729 0.000001000.00000 RFO step: Lambda0=2.993219093D-07 Lambda=-2.25520118D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091108 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00001 0.00000 -0.00010 -0.00010 2.02998 R2 2.02926 0.00009 0.00000 0.00015 0.00015 2.02940 R3 2.61099 -0.00004 0.00000 -0.00050 -0.00050 2.61049 R4 4.04509 -0.00027 0.00000 -0.00042 -0.00042 4.04466 R5 2.03398 0.00002 0.00000 0.00003 0.00003 2.03401 R6 2.60988 0.00009 0.00000 0.00055 0.00055 2.61043 R7 2.03008 -0.00004 0.00000 -0.00011 -0.00011 2.02998 R8 2.02949 -0.00001 0.00000 -0.00003 -0.00003 2.02945 R9 4.04696 0.00002 0.00000 -0.00192 -0.00192 4.04505 R10 2.03008 -0.00004 0.00000 -0.00011 -0.00011 2.02998 R11 2.02949 -0.00001 0.00000 -0.00003 -0.00003 2.02945 R12 2.60988 0.00009 0.00000 0.00055 0.00055 2.61043 R13 2.03398 0.00002 0.00000 0.00003 0.00003 2.03401 R14 2.61099 -0.00004 0.00000 -0.00050 -0.00050 2.61049 R15 2.03008 -0.00001 0.00000 -0.00010 -0.00010 2.02998 R16 2.02926 0.00009 0.00000 0.00015 0.00015 2.02940 A1 2.00109 0.00002 0.00000 0.00035 0.00035 2.00144 A2 2.07410 -0.00001 0.00000 0.00031 0.00031 2.07441 A3 1.59411 0.00005 0.00000 0.00044 0.00044 1.59455 A4 2.08803 0.00002 0.00000 0.00013 0.00013 2.08817 A5 1.76658 -0.00013 0.00000 -0.00183 -0.00183 1.76475 A6 1.80460 0.00003 0.00000 -0.00011 -0.00011 1.80450 A7 2.05003 0.00001 0.00000 -0.00011 -0.00011 2.04992 A8 2.12429 -0.00004 0.00000 -0.00022 -0.00022 2.12408 A9 2.05003 0.00002 0.00000 -0.00016 -0.00016 2.04987 A10 2.07502 -0.00001 0.00000 -0.00023 -0.00023 2.07479 A11 2.08771 0.00005 0.00000 0.00006 0.00006 2.08777 A12 1.80433 -0.00004 0.00000 0.00009 0.00009 1.80443 A13 2.00160 0.00000 0.00000 0.00026 0.00026 2.00186 A14 1.59469 -0.00001 0.00000 0.00050 0.00050 1.59518 A15 1.76424 -0.00003 0.00000 -0.00074 -0.00074 1.76349 A16 1.59469 -0.00001 0.00000 0.00050 0.00050 1.59518 A17 1.76424 -0.00003 0.00000 -0.00074 -0.00074 1.76349 A18 1.80433 -0.00004 0.00000 0.00009 0.00009 1.80443 A19 2.00160 0.00000 0.00000 0.00026 0.00026 2.00186 A20 2.07502 -0.00001 0.00000 -0.00023 -0.00023 2.07479 A21 2.08771 0.00005 0.00000 0.00006 0.00006 2.08777 A22 2.05003 0.00002 0.00000 -0.00016 -0.00016 2.04987 A23 2.12429 -0.00004 0.00000 -0.00022 -0.00022 2.12408 A24 2.05003 0.00001 0.00000 -0.00011 -0.00011 2.04992 A25 1.80460 0.00003 0.00000 -0.00011 -0.00011 1.80450 A26 1.59411 0.00005 0.00000 0.00044 0.00044 1.59455 A27 1.76658 -0.00013 0.00000 -0.00183 -0.00183 1.76475 A28 2.07410 -0.00001 0.00000 0.00031 0.00031 2.07441 A29 2.08803 0.00002 0.00000 0.00013 0.00013 2.08817 A30 2.00109 0.00002 0.00000 0.00035 0.00035 2.00144 D1 -2.91253 -0.00001 0.00000 -0.00104 -0.00104 -2.91358 D2 0.60012 0.00002 0.00000 0.00048 0.00048 0.60060 D3 -0.30434 0.00005 0.00000 0.00069 0.00069 -0.30365 D4 -3.07487 0.00008 0.00000 0.00221 0.00221 -3.07266 D5 1.64070 -0.00008 0.00000 -0.00160 -0.00160 1.63909 D6 -1.12983 -0.00005 0.00000 -0.00008 -0.00008 -1.12991 D7 -2.09612 -0.00001 0.00000 -0.00043 -0.00043 -2.09656 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01529 0.00002 0.00000 0.00024 0.00024 2.01553 D10 2.17177 -0.00003 0.00000 -0.00067 -0.00067 2.17110 D11 -2.01529 -0.00002 0.00000 -0.00024 -0.00024 -2.01553 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09612 0.00001 0.00000 0.00043 0.00043 2.09656 D15 -2.17177 0.00003 0.00000 0.00067 0.00067 -2.17110 D16 -0.60109 0.00006 0.00000 -0.00038 -0.00038 -0.60148 D17 3.07146 -0.00002 0.00000 -0.00065 -0.00065 3.07082 D18 1.12969 0.00002 0.00000 0.00018 0.00018 1.12988 D19 2.91156 0.00009 0.00000 0.00113 0.00113 2.91269 D20 0.30094 0.00001 0.00000 0.00086 0.00086 0.30180 D21 -1.64083 0.00005 0.00000 0.00169 0.00169 -1.63914 D22 -2.09721 0.00002 0.00000 0.00008 0.00008 -2.09713 D23 2.17031 0.00002 0.00000 -0.00021 -0.00021 2.17010 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01566 0.00000 0.00000 -0.00030 -0.00030 -2.01596 D27 2.09721 -0.00002 0.00000 -0.00008 -0.00008 2.09713 D28 2.01566 0.00000 0.00000 0.00030 0.00030 2.01596 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17031 -0.00002 0.00000 0.00021 0.00021 -2.17010 D31 1.64083 -0.00005 0.00000 -0.00169 -0.00169 1.63914 D32 -1.12969 -0.00002 0.00000 -0.00018 -0.00018 -1.12988 D33 -2.91156 -0.00009 0.00000 -0.00113 -0.00113 -2.91269 D34 0.60109 -0.00006 0.00000 0.00038 0.00038 0.60148 D35 -0.30094 -0.00001 0.00000 -0.00086 -0.00086 -0.30180 D36 -3.07146 0.00002 0.00000 0.00065 0.00065 -3.07082 D37 1.12983 0.00005 0.00000 0.00008 0.00008 1.12991 D38 -0.60012 -0.00002 0.00000 -0.00048 -0.00048 -0.60060 D39 3.07487 -0.00008 0.00000 -0.00221 -0.00221 3.07266 D40 -1.64070 0.00008 0.00000 0.00160 0.00160 -1.63909 D41 2.91253 0.00001 0.00000 0.00104 0.00104 2.91358 D42 0.30434 -0.00005 0.00000 -0.00069 -0.00069 0.30365 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003203 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-9.779057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669307 -2.532735 -0.951712 2 1 0 0.073552 -2.986817 -0.322490 3 1 0 -1.109368 -3.193825 -1.674621 4 6 0 -1.405823 -1.474188 -0.456408 5 1 0 -2.279684 -1.175861 -1.009496 6 6 0 -0.856798 -0.551665 0.412923 7 1 0 -0.126114 -0.882900 1.127295 8 1 0 -1.439173 0.294533 0.726186 9 6 0 0.652625 0.403544 -0.766552 10 1 0 1.420252 0.095688 -0.081047 11 1 0 0.360305 1.433299 -0.679940 12 6 0 0.554627 -0.233555 -1.988319 13 1 0 -0.067744 0.223923 -2.737924 14 6 0 0.839972 -1.577617 -2.131074 15 1 0 1.618808 -2.008931 -1.529965 16 1 0 0.691827 -2.053973 -3.082089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.073914 1.808427 0.000000 4 C 1.381414 2.120030 2.128163 0.000000 5 H 2.106599 3.047828 2.425739 1.076354 0.000000 6 C 2.412886 2.708569 3.376780 1.381381 2.106538 7 H 2.709112 2.562852 3.762698 2.120235 3.047880 8 H 3.376608 3.762355 4.247504 2.127914 2.425101 9 C 3.225449 3.468005 4.107344 2.803439 3.339457 10 H 3.468851 3.372496 4.445149 3.254552 4.020993 11 H 4.106505 4.443806 4.955765 3.409201 3.726374 12 C 2.803355 3.253747 3.410350 2.780159 3.143143 13 H 3.339400 4.020340 3.727814 3.143143 3.136803 14 C 2.140343 2.417482 2.573015 2.803355 3.339400 15 H 2.417482 2.191363 2.977893 3.253747 4.020340 16 H 2.573015 2.977893 2.554317 3.410350 3.727814 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.073940 1.808691 0.000000 9 C 2.140546 2.418270 2.572113 0.000000 10 H 2.418270 2.192937 2.977831 1.074218 0.000000 11 H 2.572113 2.977831 2.551881 1.073940 1.808691 12 C 2.803439 3.254552 3.409201 1.381381 2.120235 13 H 3.339457 4.020993 3.726374 2.106538 3.047880 14 C 3.225449 3.468851 4.106505 2.412886 2.709112 15 H 3.468005 3.372496 4.443806 2.708569 2.562852 16 H 4.107344 4.445149 4.955765 3.376780 3.762698 11 12 13 14 15 11 H 0.000000 12 C 2.127914 0.000000 13 H 2.425101 1.076354 0.000000 14 C 3.376608 1.381414 2.106599 0.000000 15 H 3.762355 2.120030 3.047828 1.074220 0.000000 16 H 4.247504 2.128163 2.425739 1.073914 1.808427 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178290 1.206461 1.070171 2 1 0 -1.249607 1.281139 1.095682 3 1 0 0.340117 2.123904 1.277158 4 6 0 0.413695 0.000012 1.390079 5 1 0 1.475175 -0.000015 1.568402 6 6 0 -0.178290 -1.206426 1.070273 7 1 0 -1.249546 -1.281712 1.096469 8 1 0 0.341171 -2.123600 1.275941 9 6 0 -0.178290 -1.206426 -1.070273 10 1 0 -1.249546 -1.281712 -1.096469 11 1 0 0.341171 -2.123600 -1.275941 12 6 0 0.413695 0.000012 -1.390079 13 1 0 1.475175 -0.000015 -1.568402 14 6 0 -0.178290 1.206461 -1.070171 15 1 0 -1.249607 1.281139 -1.095682 16 1 0 0.340117 2.123904 -1.277158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348792 3.7574422 2.3794773 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8170653636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802122 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065400 -0.000029897 0.000004996 2 1 0.000004443 -0.000005469 0.000027253 3 1 0.000000189 0.000016325 -0.000042615 4 6 -0.000035960 0.000000299 0.000005207 5 1 0.000018633 0.000024332 -0.000039689 6 6 -0.000018742 0.000060962 -0.000044721 7 1 0.000031314 -0.000001429 -0.000017858 8 1 0.000003741 -0.000021448 0.000053496 9 6 -0.000073222 0.000026485 -0.000002149 10 1 -0.000012806 -0.000029349 0.000016618 11 1 0.000055090 0.000011048 0.000013371 12 6 0.000003660 0.000025372 -0.000025753 13 1 -0.000046053 -0.000016603 0.000010858 14 6 0.000023058 -0.000056692 0.000038082 15 1 0.000024645 0.000007315 0.000011467 16 1 -0.000043390 -0.000011252 -0.000008563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073222 RMS 0.000030694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069897 RMS 0.000019131 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 12 13 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 --- -0.05997 0.00600 0.01424 0.01683 0.02063 Eigenvalues --- 0.02378 0.04130 0.04676 0.04867 0.05313 Eigenvalues --- 0.06295 0.06467 0.06649 0.07481 0.07718 Eigenvalues --- 0.07873 0.08287 0.08296 0.08705 0.08906 Eigenvalues --- 0.09153 0.10779 0.13880 0.14981 0.15433 Eigenvalues --- 0.15916 0.19265 0.22178 0.35986 0.36030 Eigenvalues --- 0.36030 0.36051 0.36059 0.36059 0.36072 Eigenvalues --- 0.36348 0.36369 0.36900 0.39372 0.41464 Eigenvalues --- 0.41578 0.486701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R4 D42 D3 D36 1 0.56682 -0.47485 0.16265 -0.16265 0.15694 D17 D39 D4 D35 D20 1 -0.15694 0.14294 -0.14294 0.13410 -0.13410 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00212 0.00506 0.00001 -0.05997 2 R2 0.00268 -0.00649 0.00000 0.00600 3 R3 0.05585 0.12700 0.00000 0.01424 4 R4 -0.46518 -0.47485 0.00001 0.01683 5 R5 -0.00007 0.00121 0.00000 0.02063 6 R6 -0.06351 -0.12064 -0.00008 0.02378 7 R7 -0.00347 -0.00930 0.00000 0.04130 8 R8 -0.00405 -0.00363 0.00004 0.04676 9 R9 0.40386 0.56682 0.00006 0.04867 10 R10 -0.00347 -0.00930 0.00000 0.05313 11 R11 -0.00405 -0.00363 0.00000 0.06295 12 R12 -0.06351 -0.12064 0.00000 0.06467 13 R13 -0.00007 0.00121 0.00000 0.06649 14 R14 0.05585 0.12700 0.00003 0.07481 15 R15 0.00212 0.00506 -0.00001 0.07718 16 R16 0.00268 -0.00649 0.00000 0.07873 17 A1 0.01888 -0.02974 0.00000 0.08287 18 A2 0.00110 -0.06225 0.00001 0.08296 19 A3 -0.07020 0.08707 0.00000 0.08705 20 A4 -0.02706 -0.02267 -0.00002 0.08906 21 A5 -0.08861 0.04190 0.00003 0.09153 22 A6 0.16555 0.09265 0.00003 0.10779 23 A7 -0.06459 -0.01696 -0.00008 0.13880 24 A8 0.01722 0.01214 0.00000 0.14981 25 A9 -0.02636 -0.00152 -0.00003 0.15433 26 A10 0.01909 0.04994 0.00000 0.15916 27 A11 0.02071 0.05081 0.00000 0.19265 28 A12 0.00533 -0.08986 -0.00004 0.22178 29 A13 0.01785 0.02363 -0.00001 0.35986 30 A14 -0.07489 -0.10507 0.00000 0.36030 31 A15 -0.04674 -0.05007 0.00000 0.36030 32 A16 -0.07489 -0.10507 0.00001 0.36051 33 A17 -0.04674 -0.05007 0.00000 0.36059 34 A18 0.00533 -0.08986 0.00000 0.36059 35 A19 0.01785 0.02363 0.00003 0.36072 36 A20 0.01909 0.04994 0.00000 0.36348 37 A21 0.02071 0.05081 0.00000 0.36369 38 A22 -0.02636 -0.00152 0.00004 0.36900 39 A23 0.01722 0.01214 0.00000 0.39372 40 A24 -0.06459 -0.01696 0.00004 0.41464 41 A25 0.16555 0.09265 0.00000 0.41578 42 A26 -0.07020 0.08707 0.00007 0.48670 43 A27 -0.08861 0.04190 0.000001000.00000 44 A28 0.00110 -0.06225 0.000001000.00000 45 A29 -0.02706 -0.02267 0.000001000.00000 46 A30 0.01888 -0.02974 0.000001000.00000 47 D1 -0.06494 0.08214 0.000001000.00000 48 D2 0.16381 0.10184 0.000001000.00000 49 D3 -0.07380 -0.16265 0.000001000.00000 50 D4 0.15494 -0.14294 0.000001000.00000 51 D5 -0.08061 -0.05607 0.000001000.00000 52 D6 0.14814 -0.03637 0.000001000.00000 53 D7 -0.00827 0.02431 0.000001000.00000 54 D8 0.00000 0.00000 0.000001000.00000 55 D9 -0.00732 -0.00556 0.000001000.00000 56 D10 -0.00095 0.02987 0.000001000.00000 57 D11 0.00732 0.00556 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00827 -0.02431 0.000001000.00000 61 D15 0.00095 -0.02987 0.000001000.00000 62 D16 -0.14941 0.10639 0.000001000.00000 63 D17 -0.27353 -0.15694 0.000001000.00000 64 D18 -0.22895 -0.05569 0.000001000.00000 65 D19 0.08710 0.12922 0.000001000.00000 66 D20 -0.03702 -0.13410 0.000001000.00000 67 D21 0.00756 -0.03285 0.000001000.00000 68 D22 0.00091 -0.00663 0.000001000.00000 69 D23 0.00527 -0.00092 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.00000 0.00000 0.000001000.00000 72 D26 0.00436 0.00571 0.000001000.00000 73 D27 -0.00091 0.00663 0.000001000.00000 74 D28 -0.00436 -0.00571 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00527 0.00092 0.000001000.00000 77 D31 -0.00756 0.03285 0.000001000.00000 78 D32 0.22895 0.05569 0.000001000.00000 79 D33 -0.08710 -0.12922 0.000001000.00000 80 D34 0.14941 -0.10639 0.000001000.00000 81 D35 0.03702 0.13410 0.000001000.00000 82 D36 0.27352 0.15694 0.000001000.00000 83 D37 -0.14814 0.03637 0.000001000.00000 84 D38 -0.16381 -0.10184 0.000001000.00000 85 D39 -0.15494 0.14294 0.000001000.00000 86 D40 0.08061 0.05607 0.000001000.00000 87 D41 0.06494 -0.08214 0.000001000.00000 88 D42 0.07380 0.16265 0.000001000.00000 RFO step: Lambda0=1.322509002D-09 Lambda=-4.71363523D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038961 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R2 2.02940 0.00002 0.00000 0.00000 0.00000 2.02940 R3 2.61049 0.00004 0.00000 0.00005 0.00005 2.61055 R4 4.04466 -0.00007 0.00000 -0.00036 -0.00036 4.04430 R5 2.03401 0.00001 0.00000 0.00003 0.00003 2.03404 R6 2.61043 0.00002 0.00000 0.00007 0.00007 2.61050 R7 2.02998 0.00001 0.00000 0.00002 0.00002 2.03000 R8 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R9 4.04505 -0.00003 0.00000 -0.00030 -0.00030 4.04474 R10 2.02998 0.00001 0.00000 0.00002 0.00002 2.03000 R11 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R12 2.61043 0.00002 0.00000 0.00007 0.00007 2.61050 R13 2.03401 0.00001 0.00000 0.00003 0.00003 2.03404 R14 2.61049 0.00004 0.00000 0.00005 0.00005 2.61055 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R16 2.02940 0.00002 0.00000 0.00000 0.00000 2.02940 A1 2.00144 0.00001 0.00000 0.00014 0.00014 2.00158 A2 2.07441 -0.00001 0.00000 0.00001 0.00001 2.07442 A3 1.59455 0.00002 0.00000 0.00036 0.00036 1.59490 A4 2.08817 0.00000 0.00000 -0.00001 -0.00001 2.08815 A5 1.76475 -0.00003 0.00000 -0.00060 -0.00060 1.76415 A6 1.80450 0.00000 0.00000 0.00000 0.00000 1.80450 A7 2.04992 0.00001 0.00000 -0.00006 -0.00006 2.04986 A8 2.12408 -0.00002 0.00000 -0.00011 -0.00011 2.12397 A9 2.04987 0.00000 0.00000 -0.00010 -0.00010 2.04977 A10 2.07479 -0.00001 0.00000 -0.00023 -0.00023 2.07456 A11 2.08777 0.00002 0.00000 0.00029 0.00029 2.08806 A12 1.80443 -0.00001 0.00000 -0.00001 -0.00001 1.80441 A13 2.00186 -0.00001 0.00000 -0.00005 -0.00005 2.00182 A14 1.59518 0.00000 0.00000 -0.00019 -0.00019 1.59499 A15 1.76349 0.00001 0.00000 0.00014 0.00014 1.76364 A16 1.59518 0.00000 0.00000 -0.00019 -0.00019 1.59499 A17 1.76349 0.00001 0.00000 0.00014 0.00014 1.76364 A18 1.80443 -0.00001 0.00000 -0.00001 -0.00001 1.80441 A19 2.00186 -0.00001 0.00000 -0.00005 -0.00005 2.00182 A20 2.07479 -0.00001 0.00000 -0.00023 -0.00023 2.07456 A21 2.08777 0.00002 0.00000 0.00029 0.00029 2.08806 A22 2.04987 0.00000 0.00000 -0.00010 -0.00010 2.04977 A23 2.12408 -0.00002 0.00000 -0.00011 -0.00011 2.12397 A24 2.04992 0.00001 0.00000 -0.00006 -0.00006 2.04986 A25 1.80450 0.00000 0.00000 0.00000 0.00000 1.80450 A26 1.59455 0.00002 0.00000 0.00036 0.00036 1.59490 A27 1.76475 -0.00003 0.00000 -0.00060 -0.00060 1.76415 A28 2.07441 -0.00001 0.00000 0.00001 0.00001 2.07442 A29 2.08817 0.00000 0.00000 -0.00001 -0.00001 2.08815 A30 2.00144 0.00001 0.00000 0.00014 0.00014 2.00158 D1 -2.91358 0.00000 0.00000 -0.00047 -0.00047 -2.91405 D2 0.60060 0.00000 0.00000 0.00035 0.00035 0.60095 D3 -0.30365 0.00002 0.00000 -0.00015 -0.00015 -0.30380 D4 -3.07266 0.00002 0.00000 0.00067 0.00067 -3.07198 D5 1.63909 -0.00002 0.00000 -0.00090 -0.00090 1.63820 D6 -1.12991 -0.00002 0.00000 -0.00008 -0.00008 -1.12999 D7 -2.09656 0.00000 0.00000 -0.00011 -0.00011 -2.09667 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01553 0.00001 0.00000 0.00015 0.00015 2.01568 D10 2.17110 -0.00001 0.00000 -0.00027 -0.00027 2.17083 D11 -2.01553 -0.00001 0.00000 -0.00015 -0.00015 -2.01568 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09656 0.00000 0.00000 0.00011 0.00011 2.09667 D15 -2.17110 0.00001 0.00000 0.00027 0.00027 -2.17083 D16 -0.60148 0.00003 0.00000 0.00038 0.00038 -0.60110 D17 3.07082 0.00003 0.00000 0.00037 0.00037 3.07119 D18 1.12988 0.00002 0.00000 0.00007 0.00007 1.12995 D19 2.91269 0.00003 0.00000 0.00119 0.00119 2.91388 D20 0.30180 0.00004 0.00000 0.00119 0.00119 0.30299 D21 -1.63914 0.00002 0.00000 0.00088 0.00088 -1.63826 D22 -2.09713 0.00001 0.00000 0.00030 0.00030 -2.09683 D23 2.17010 0.00002 0.00000 0.00038 0.00038 2.17047 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01596 0.00001 0.00000 0.00007 0.00007 -2.01588 D27 2.09713 -0.00001 0.00000 -0.00030 -0.00030 2.09683 D28 2.01596 -0.00001 0.00000 -0.00007 -0.00007 2.01588 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17010 -0.00002 0.00000 -0.00038 -0.00038 -2.17047 D31 1.63914 -0.00002 0.00000 -0.00088 -0.00088 1.63826 D32 -1.12988 -0.00002 0.00000 -0.00007 -0.00007 -1.12995 D33 -2.91269 -0.00003 0.00000 -0.00119 -0.00119 -2.91388 D34 0.60148 -0.00003 0.00000 -0.00038 -0.00038 0.60110 D35 -0.30180 -0.00004 0.00000 -0.00119 -0.00119 -0.30299 D36 -3.07082 -0.00003 0.00000 -0.00037 -0.00037 -3.07119 D37 1.12991 0.00002 0.00000 0.00008 0.00008 1.12999 D38 -0.60060 0.00000 0.00000 -0.00035 -0.00035 -0.60095 D39 3.07266 -0.00002 0.00000 -0.00067 -0.00067 3.07198 D40 -1.63909 0.00002 0.00000 0.00090 0.00090 -1.63820 D41 2.91358 0.00000 0.00000 0.00047 0.00047 2.91405 D42 0.30365 -0.00002 0.00000 0.00015 0.00015 0.30380 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001536 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-2.350177D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1403 3.2261 1.5528 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(6,9) 2.1405 1.5528 3.2261 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.674 116.3095 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8548 121.8228 112.8417 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.3608 108.8384 112.3224 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.6431 121.8674 112.7375 -DE/DX = 0.0 ! ! A5 A(3,1,14) 101.1128 98.0785 111.1993 -DE/DX = 0.0 ! ! A6 A(4,1,14) 103.3901 64.1121 100.0 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.4517 119.6796 115.5066 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.7005 124.8057 124.8057 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.4488 115.5066 119.6796 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8768 112.8417 121.8228 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.6202 112.7375 121.8674 -DE/DX = 0.0 ! ! A12 A(4,6,9) 103.3861 100.0 64.1121 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.6981 107.715 116.3095 -DE/DX = 0.0 ! ! A14 A(7,6,9) 91.3973 112.3224 108.8384 -DE/DX = 0.0 ! ! A15 A(8,6,9) 101.0408 111.1993 98.0785 -DE/DX = 0.0 ! ! A16 A(6,9,10) 91.3973 112.3224 108.8384 -DE/DX = 0.0 ! ! A17 A(6,9,11) 101.0408 111.1993 98.0785 -DE/DX = 0.0 ! ! A18 A(6,9,12) 103.3861 100.0 64.1121 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6981 107.715 116.3095 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8768 112.8417 121.8228 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.6202 112.7375 121.8674 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.4488 115.5066 119.6796 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.7005 124.8057 124.8057 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4517 119.6796 115.5066 -DE/DX = 0.0 ! ! A25 A(1,14,12) 103.3901 64.1121 100.0 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.3608 108.8384 112.3224 -DE/DX = 0.0 ! ! A27 A(1,14,16) 101.1128 98.0785 111.1993 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8548 121.8228 112.8417 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.6431 121.8674 112.7375 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.674 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9358 -179.9897 176.1874 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4119 1.0921 -4.8539 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -17.3979 -0.1899 53.8761 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -176.0502 -179.1081 -127.1653 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 93.9132 83.0466 -64.2899 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -64.7392 -95.8716 114.6688 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -120.1239 -116.9817 119.9011 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 115.4814 121.4279 -120.801 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 124.3947 121.5904 -119.2979 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -115.4814 -121.4279 120.801 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 120.1239 116.9817 -119.9011 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -124.3947 -121.5904 119.2979 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -34.4622 -4.8539 1.0921 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 175.9448 -127.1653 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 64.7372 114.6688 -95.8716 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 166.8849 176.1874 -179.9897 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 17.2919 53.8761 -0.1899 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -93.9158 -64.2899 83.0466 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -120.1567 -119.9011 116.9817 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 124.3375 119.2979 -121.5904 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -115.5058 -120.801 121.4279 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 120.1567 119.9011 -116.9817 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 115.5058 120.801 -121.4279 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -124.3375 -119.2979 121.5904 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 93.9158 64.2899 -83.0466 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -64.7372 -114.6688 95.8716 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -166.8849 -176.1874 179.9897 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 34.4622 4.8539 -1.0921 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -17.2919 -53.8761 0.1899 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -175.9448 127.1653 179.1081 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 64.7392 95.8716 -114.6688 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -34.4119 -1.0921 4.8539 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 176.0502 179.1081 127.1653 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -93.9132 -83.0466 64.2899 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 166.9358 179.9897 -176.1874 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 17.3979 0.1899 -53.8761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669307 -2.532735 -0.951712 2 1 0 0.073552 -2.986817 -0.322490 3 1 0 -1.109368 -3.193825 -1.674621 4 6 0 -1.405823 -1.474188 -0.456408 5 1 0 -2.279684 -1.175861 -1.009496 6 6 0 -0.856798 -0.551665 0.412923 7 1 0 -0.126114 -0.882900 1.127295 8 1 0 -1.439173 0.294533 0.726186 9 6 0 0.652625 0.403544 -0.766552 10 1 0 1.420252 0.095688 -0.081047 11 1 0 0.360305 1.433299 -0.679940 12 6 0 0.554627 -0.233555 -1.988319 13 1 0 -0.067744 0.223923 -2.737924 14 6 0 0.839972 -1.577617 -2.131074 15 1 0 1.618808 -2.008931 -1.529965 16 1 0 0.691827 -2.053973 -3.082089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.073914 1.808427 0.000000 4 C 1.381414 2.120030 2.128163 0.000000 5 H 2.106599 3.047828 2.425739 1.076354 0.000000 6 C 2.412886 2.708569 3.376780 1.381381 2.106538 7 H 2.709112 2.562852 3.762698 2.120235 3.047880 8 H 3.376608 3.762355 4.247504 2.127914 2.425101 9 C 3.225449 3.468005 4.107344 2.803439 3.339457 10 H 3.468851 3.372496 4.445149 3.254552 4.020993 11 H 4.106505 4.443806 4.955765 3.409201 3.726374 12 C 2.803355 3.253747 3.410350 2.780159 3.143143 13 H 3.339400 4.020340 3.727814 3.143143 3.136803 14 C 2.140343 2.417482 2.573015 2.803355 3.339400 15 H 2.417482 2.191363 2.977893 3.253747 4.020340 16 H 2.573015 2.977893 2.554317 3.410350 3.727814 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.073940 1.808691 0.000000 9 C 2.140546 2.418270 2.572113 0.000000 10 H 2.418270 2.192937 2.977831 1.074218 0.000000 11 H 2.572113 2.977831 2.551881 1.073940 1.808691 12 C 2.803439 3.254552 3.409201 1.381381 2.120235 13 H 3.339457 4.020993 3.726374 2.106538 3.047880 14 C 3.225449 3.468851 4.106505 2.412886 2.709112 15 H 3.468005 3.372496 4.443806 2.708569 2.562852 16 H 4.107344 4.445149 4.955765 3.376780 3.762698 11 12 13 14 15 11 H 0.000000 12 C 2.127914 0.000000 13 H 2.425101 1.076354 0.000000 14 C 3.376608 1.381414 2.106599 0.000000 15 H 3.762355 2.120030 3.047828 1.074220 0.000000 16 H 4.247504 2.128163 2.425739 1.073914 1.808427 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178290 1.206461 1.070171 2 1 0 -1.249607 1.281139 1.095682 3 1 0 0.340117 2.123904 1.277158 4 6 0 0.413695 0.000012 1.390079 5 1 0 1.475175 -0.000015 1.568402 6 6 0 -0.178290 -1.206426 1.070273 7 1 0 -1.249546 -1.281712 1.096469 8 1 0 0.341171 -2.123600 1.275941 9 6 0 -0.178290 -1.206426 -1.070273 10 1 0 -1.249546 -1.281712 -1.096469 11 1 0 0.341171 -2.123600 -1.275941 12 6 0 0.413695 0.000012 -1.390079 13 1 0 1.475175 -0.000015 -1.568402 14 6 0 -0.178290 1.206461 -1.070171 15 1 0 -1.249607 1.281139 -1.095682 16 1 0 0.340117 2.123904 -1.277158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348792 3.7574422 2.3794773 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09234 -1.03912 -0.94465 -0.87858 Alpha occ. eigenvalues -- -0.77581 -0.72506 -0.66470 -0.62741 -0.61206 Alpha occ. eigenvalues -- -0.56352 -0.54063 -0.52290 -0.50446 -0.48511 Alpha occ. eigenvalues -- -0.47664 -0.31340 -0.29219 Alpha virt. eigenvalues -- 0.14571 0.17055 0.26439 0.28748 0.30575 Alpha virt. eigenvalues -- 0.31829 0.34067 0.35700 0.37652 0.38693 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43030 0.48112 0.53557 Alpha virt. eigenvalues -- 0.59317 0.63309 0.84100 0.87180 0.96810 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00482 1.01018 1.07041 Alpha virt. eigenvalues -- 1.08298 1.09478 1.12981 1.16173 1.18654 Alpha virt. eigenvalues -- 1.25685 1.25792 1.31751 1.32584 1.32654 Alpha virt. eigenvalues -- 1.36840 1.37305 1.37358 1.40826 1.41334 Alpha virt. eigenvalues -- 1.43865 1.46698 1.47396 1.61225 1.78570 Alpha virt. eigenvalues -- 1.84877 1.86630 1.97388 2.11040 2.63428 Alpha virt. eigenvalues -- 2.69511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341847 0.395191 0.392457 0.439150 -0.043459 -0.105749 2 H 0.395191 0.477498 -0.023500 -0.054321 0.002374 0.000916 3 H 0.392457 -0.023500 0.468361 -0.044220 -0.002370 0.003244 4 C 0.439150 -0.054321 -0.044220 5.281836 0.407766 0.439278 5 H -0.043459 0.002374 -0.002370 0.407766 0.469697 -0.043464 6 C -0.105749 0.000916 0.003244 0.439278 -0.043464 5.341882 7 H 0.000911 0.001741 -0.000029 -0.054267 0.002372 0.395201 8 H 0.003247 -0.000029 -0.000059 -0.044281 -0.002373 0.392462 9 C -0.020000 0.000333 0.000120 -0.032939 0.000476 0.081144 10 H 0.000330 -0.000069 -0.000004 -0.000078 -0.000006 -0.016247 11 H 0.000120 -0.000004 -0.000001 0.000419 -0.000007 -0.009479 12 C -0.032938 -0.000075 0.000416 -0.085872 -0.000295 -0.032939 13 H 0.000468 -0.000006 -0.000007 -0.000295 0.000041 0.000476 14 C 0.081336 -0.016305 -0.009466 -0.032938 0.000468 -0.020000 15 H -0.016305 -0.001578 0.000227 -0.000075 -0.000006 0.000333 16 H -0.009466 0.000227 -0.000079 0.000416 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.000911 0.003247 -0.020000 0.000330 0.000120 -0.032938 2 H 0.001741 -0.000029 0.000333 -0.000069 -0.000004 -0.000075 3 H -0.000029 -0.000059 0.000120 -0.000004 -0.000001 0.000416 4 C -0.054267 -0.044281 -0.032939 -0.000078 0.000419 -0.085872 5 H 0.002372 -0.002373 0.000476 -0.000006 -0.000007 -0.000295 6 C 0.395201 0.392462 0.081144 -0.016247 -0.009479 -0.032939 7 H 0.477323 -0.023477 -0.016247 -0.001572 0.000225 -0.000078 8 H -0.023477 0.468378 -0.009479 0.000225 -0.000080 0.000419 9 C -0.016247 -0.009479 5.341882 0.395201 0.392462 0.439278 10 H -0.001572 0.000225 0.395201 0.477323 -0.023477 -0.054267 11 H 0.000225 -0.000080 0.392462 -0.023477 0.468378 -0.044281 12 C -0.000078 0.000419 0.439278 -0.054267 -0.044281 5.281836 13 H -0.000006 -0.000007 -0.043464 0.002372 -0.002373 0.407766 14 C 0.000330 0.000120 -0.105749 0.000911 0.003247 0.439150 15 H -0.000069 -0.000004 0.000916 0.001741 -0.000029 -0.054321 16 H -0.000004 -0.000001 0.003244 -0.000029 -0.000059 -0.044220 13 14 15 16 1 C 0.000468 0.081336 -0.016305 -0.009466 2 H -0.000006 -0.016305 -0.001578 0.000227 3 H -0.000007 -0.009466 0.000227 -0.000079 4 C -0.000295 -0.032938 -0.000075 0.000416 5 H 0.000041 0.000468 -0.000006 -0.000007 6 C 0.000476 -0.020000 0.000333 0.000120 7 H -0.000006 0.000330 -0.000069 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043464 -0.105749 0.000916 0.003244 10 H 0.002372 0.000911 0.001741 -0.000029 11 H -0.002373 0.003247 -0.000029 -0.000059 12 C 0.407766 0.439150 -0.054321 -0.044220 13 H 0.469697 -0.043459 0.002374 -0.002370 14 C -0.043459 5.341847 0.395191 0.392457 15 H 0.002374 0.395191 0.477498 -0.023500 16 H -0.002370 0.392457 -0.023500 0.468361 Mulliken charges: 1 1 C -0.427140 2 H 0.217608 3 H 0.214909 4 C -0.219577 5 H 0.208793 6 C -0.427177 7 H 0.217646 8 H 0.214937 9 C -0.427177 10 H 0.217646 11 H 0.214937 12 C -0.219577 13 H 0.208793 14 C -0.427140 15 H 0.217608 16 H 0.214909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 4 C -0.010784 6 C 0.005407 9 C 0.005407 12 C -0.010784 14 C 0.005377 Electronic spatial extent (au): = 587.9110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1582 Y= -0.0006 Z= 0.0000 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1433 YY= -35.7154 ZZ= -44.8156 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7481 YY= 3.1760 ZZ= -5.9242 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4151 YYY= 0.0028 ZZZ= 0.0000 XYY= 1.4188 XXY= -0.0068 XXZ= 0.0000 XZZ= 2.2621 YZZ= 0.0107 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1205 YYYY= -307.8207 ZZZZ= -435.3145 XXXY= 0.0098 XXXZ= 0.0000 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2228 XXZZ= -76.0055 YYZZ= -116.4996 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0114 N-N= 2.288170653636D+02 E-N=-9.959799478089D+02 KE= 2.312136266198D+02 Symmetry A' KE= 1.154371833463D+02 Symmetry A" KE= 1.157764432734D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RHF|3-21G|C6H10|CEW213|10-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.6693070081,-2.5327353005,-0.9517118238| H,0.0735518403,-2.9868165691,-0.3224901885|H,-1.1093683127,-3.19382520 73,-1.6746205541|C,-1.4058229631,-1.4741879734,-0.4564080201|H,-2.2796 839383,-1.1758611519,-1.0094964753|C,-0.8567975981,-0.5516649051,0.412 9227823|H,-0.1261135006,-0.8829000745,1.1272954442|H,-1.4391733073,0.2 945334091,0.7261861614|C,0.6526246092,0.4035440322,-0.7665515423|H,1.4 202522915,0.0956879029,-0.0810468867|H,0.3603047624,1.433298644,-0.679 9400839|C,0.5546266442,-0.2335549835,-1.9883186846|H,-0.0677438051,0.2 23922801,-2.7379238048|C,0.8399717043,-1.5776171712,-2.1310740204|H,1. 6188078591,-2.0089308904,-1.5299653339|H,0.6918270452,-2.0539732194,-3 .0820887019||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028021|RMSD= 3.357e-009|RMSF=3.069e-005|Dipole=0.0438415,-0.0219669,0.0383156|Quadr upole=-1.1608976,0.9740998,0.1867978,-2.0496224,2.4910172,1.7328949|PG =CS [X(C6H10)]||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 16:50:22 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6693070081,-2.5327353005,-0.9517118238 H,0,0.0735518403,-2.9868165691,-0.3224901885 H,0,-1.1093683127,-3.1938252073,-1.6746205541 C,0,-1.4058229631,-1.4741879734,-0.4564080201 H,0,-2.2796839383,-1.1758611519,-1.0094964753 C,0,-0.8567975981,-0.5516649051,0.4129227823 H,0,-0.1261135006,-0.8829000745,1.1272954442 H,0,-1.4391733073,0.2945334091,0.7261861614 C,0,0.6526246092,0.4035440322,-0.7665515423 H,0,1.4202522915,0.0956879029,-0.0810468867 H,0,0.3603047624,1.433298644,-0.6799400839 C,0,0.5546266442,-0.2335549835,-1.9883186846 H,0,-0.0677438051,0.223922801,-2.7379238048 C,0,0.8399717043,-1.5776171712,-2.1310740204 H,0,1.6188078591,-2.0089308904,-1.5299653339 H,0,0.6918270452,-2.0539732194,-3.0820887019 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1403 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.1405 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.674 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8548 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.3608 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6431 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 101.1128 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 103.3901 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.4517 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.7005 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4488 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8768 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.6202 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 103.3861 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6981 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 91.3973 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 101.0408 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 91.3973 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 101.0408 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 103.3861 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6981 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8768 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.6202 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.4488 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.7005 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4517 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 103.3901 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.3608 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.1128 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8548 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.6431 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.674 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.9358 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.4119 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -17.3979 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -176.0502 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 93.9132 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -64.7392 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -120.1239 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 115.4814 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 124.3947 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -115.4814 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 120.1239 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -124.3947 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -34.4622 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 175.9448 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 64.7372 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 166.8849 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 17.2919 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -93.9158 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -120.1567 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 124.3375 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -115.5058 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 120.1567 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 115.5058 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 0.0 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -124.3375 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 93.9158 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -64.7372 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -166.8849 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 34.4622 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -17.2919 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -175.9448 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 64.7392 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -34.4119 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 176.0502 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -93.9132 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 166.9358 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 17.3979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669307 -2.532735 -0.951712 2 1 0 0.073552 -2.986817 -0.322490 3 1 0 -1.109368 -3.193825 -1.674621 4 6 0 -1.405823 -1.474188 -0.456408 5 1 0 -2.279684 -1.175861 -1.009496 6 6 0 -0.856798 -0.551665 0.412923 7 1 0 -0.126114 -0.882900 1.127295 8 1 0 -1.439173 0.294533 0.726186 9 6 0 0.652625 0.403544 -0.766552 10 1 0 1.420252 0.095688 -0.081047 11 1 0 0.360305 1.433299 -0.679940 12 6 0 0.554627 -0.233555 -1.988319 13 1 0 -0.067744 0.223923 -2.737924 14 6 0 0.839972 -1.577617 -2.131074 15 1 0 1.618808 -2.008931 -1.529965 16 1 0 0.691827 -2.053973 -3.082089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.073914 1.808427 0.000000 4 C 1.381414 2.120030 2.128163 0.000000 5 H 2.106599 3.047828 2.425739 1.076354 0.000000 6 C 2.412886 2.708569 3.376780 1.381381 2.106538 7 H 2.709112 2.562852 3.762698 2.120235 3.047880 8 H 3.376608 3.762355 4.247504 2.127914 2.425101 9 C 3.225449 3.468005 4.107344 2.803439 3.339457 10 H 3.468851 3.372496 4.445149 3.254552 4.020993 11 H 4.106505 4.443806 4.955765 3.409201 3.726374 12 C 2.803355 3.253747 3.410350 2.780159 3.143143 13 H 3.339400 4.020340 3.727814 3.143143 3.136803 14 C 2.140343 2.417482 2.573015 2.803355 3.339400 15 H 2.417482 2.191363 2.977893 3.253747 4.020340 16 H 2.573015 2.977893 2.554317 3.410350 3.727814 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.073940 1.808691 0.000000 9 C 2.140546 2.418270 2.572113 0.000000 10 H 2.418270 2.192937 2.977831 1.074218 0.000000 11 H 2.572113 2.977831 2.551881 1.073940 1.808691 12 C 2.803439 3.254552 3.409201 1.381381 2.120235 13 H 3.339457 4.020993 3.726374 2.106538 3.047880 14 C 3.225449 3.468851 4.106505 2.412886 2.709112 15 H 3.468005 3.372496 4.443806 2.708569 2.562852 16 H 4.107344 4.445149 4.955765 3.376780 3.762698 11 12 13 14 15 11 H 0.000000 12 C 2.127914 0.000000 13 H 2.425101 1.076354 0.000000 14 C 3.376608 1.381414 2.106599 0.000000 15 H 3.762355 2.120030 3.047828 1.074220 0.000000 16 H 4.247504 2.128163 2.425739 1.073914 1.808427 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178290 1.206461 1.070171 2 1 0 -1.249607 1.281139 1.095682 3 1 0 0.340117 2.123904 1.277158 4 6 0 0.413695 0.000012 1.390079 5 1 0 1.475175 -0.000015 1.568402 6 6 0 -0.178290 -1.206426 1.070273 7 1 0 -1.249546 -1.281712 1.096469 8 1 0 0.341171 -2.123600 1.275941 9 6 0 -0.178290 -1.206426 -1.070273 10 1 0 -1.249546 -1.281712 -1.096469 11 1 0 0.341171 -2.123600 -1.275941 12 6 0 0.413695 0.000012 -1.390079 13 1 0 1.475175 -0.000015 -1.568402 14 6 0 -0.178290 1.206461 -1.070171 15 1 0 -1.249607 1.281139 -1.095682 16 1 0 0.340117 2.123904 -1.277158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348792 3.7574422 2.3794773 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8170653636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cew213\Desktop\Complab\ts_boat_guess_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802122 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.27D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.61D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.95D-13 3.13D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 9.83D-14 9.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.36D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.69D-03 1.93D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.70D-05 1.19D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.08D-07 1.50D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.23D-09 1.95D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.64D-11 1.22D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.53D-13 1.13D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.04D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 169 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09234 -1.03912 -0.94465 -0.87858 Alpha occ. eigenvalues -- -0.77581 -0.72506 -0.66470 -0.62741 -0.61206 Alpha occ. eigenvalues -- -0.56352 -0.54063 -0.52290 -0.50446 -0.48511 Alpha occ. eigenvalues -- -0.47664 -0.31340 -0.29219 Alpha virt. eigenvalues -- 0.14571 0.17055 0.26439 0.28748 0.30575 Alpha virt. eigenvalues -- 0.31829 0.34067 0.35700 0.37652 0.38693 Alpha virt. eigenvalues -- 0.38922 0.42533 0.43030 0.48112 0.53557 Alpha virt. eigenvalues -- 0.59317 0.63309 0.84100 0.87180 0.96810 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00482 1.01018 1.07041 Alpha virt. eigenvalues -- 1.08298 1.09478 1.12981 1.16173 1.18654 Alpha virt. eigenvalues -- 1.25685 1.25792 1.31751 1.32584 1.32654 Alpha virt. eigenvalues -- 1.36840 1.37305 1.37358 1.40826 1.41334 Alpha virt. eigenvalues -- 1.43865 1.46698 1.47396 1.61225 1.78570 Alpha virt. eigenvalues -- 1.84877 1.86630 1.97388 2.11040 2.63428 Alpha virt. eigenvalues -- 2.69511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341847 0.395191 0.392457 0.439150 -0.043459 -0.105749 2 H 0.395191 0.477498 -0.023500 -0.054321 0.002374 0.000916 3 H 0.392457 -0.023500 0.468361 -0.044220 -0.002370 0.003244 4 C 0.439150 -0.054321 -0.044220 5.281836 0.407766 0.439278 5 H -0.043459 0.002374 -0.002370 0.407766 0.469697 -0.043464 6 C -0.105749 0.000916 0.003244 0.439278 -0.043464 5.341882 7 H 0.000911 0.001741 -0.000029 -0.054267 0.002372 0.395201 8 H 0.003247 -0.000029 -0.000059 -0.044281 -0.002373 0.392462 9 C -0.020000 0.000333 0.000120 -0.032939 0.000476 0.081144 10 H 0.000330 -0.000069 -0.000004 -0.000078 -0.000006 -0.016247 11 H 0.000120 -0.000004 -0.000001 0.000419 -0.000007 -0.009479 12 C -0.032938 -0.000075 0.000416 -0.085872 -0.000295 -0.032939 13 H 0.000468 -0.000006 -0.000007 -0.000295 0.000041 0.000476 14 C 0.081336 -0.016305 -0.009466 -0.032938 0.000468 -0.020000 15 H -0.016305 -0.001578 0.000227 -0.000075 -0.000006 0.000333 16 H -0.009466 0.000227 -0.000079 0.000416 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.000911 0.003247 -0.020000 0.000330 0.000120 -0.032938 2 H 0.001741 -0.000029 0.000333 -0.000069 -0.000004 -0.000075 3 H -0.000029 -0.000059 0.000120 -0.000004 -0.000001 0.000416 4 C -0.054267 -0.044281 -0.032939 -0.000078 0.000419 -0.085872 5 H 0.002372 -0.002373 0.000476 -0.000006 -0.000007 -0.000295 6 C 0.395201 0.392462 0.081144 -0.016247 -0.009479 -0.032939 7 H 0.477323 -0.023477 -0.016247 -0.001572 0.000225 -0.000078 8 H -0.023477 0.468378 -0.009479 0.000225 -0.000080 0.000419 9 C -0.016247 -0.009479 5.341882 0.395201 0.392462 0.439278 10 H -0.001572 0.000225 0.395201 0.477323 -0.023477 -0.054267 11 H 0.000225 -0.000080 0.392462 -0.023477 0.468378 -0.044281 12 C -0.000078 0.000419 0.439278 -0.054267 -0.044281 5.281836 13 H -0.000006 -0.000007 -0.043464 0.002372 -0.002373 0.407766 14 C 0.000330 0.000120 -0.105749 0.000911 0.003247 0.439150 15 H -0.000069 -0.000004 0.000916 0.001741 -0.000029 -0.054321 16 H -0.000004 -0.000001 0.003244 -0.000029 -0.000059 -0.044220 13 14 15 16 1 C 0.000468 0.081336 -0.016305 -0.009466 2 H -0.000006 -0.016305 -0.001578 0.000227 3 H -0.000007 -0.009466 0.000227 -0.000079 4 C -0.000295 -0.032938 -0.000075 0.000416 5 H 0.000041 0.000468 -0.000006 -0.000007 6 C 0.000476 -0.020000 0.000333 0.000120 7 H -0.000006 0.000330 -0.000069 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043464 -0.105749 0.000916 0.003244 10 H 0.002372 0.000911 0.001741 -0.000029 11 H -0.002373 0.003247 -0.000029 -0.000059 12 C 0.407766 0.439150 -0.054321 -0.044220 13 H 0.469697 -0.043459 0.002374 -0.002370 14 C -0.043459 5.341847 0.395191 0.392457 15 H 0.002374 0.395191 0.477498 -0.023500 16 H -0.002370 0.392457 -0.023500 0.468361 Mulliken charges: 1 1 C -0.427140 2 H 0.217608 3 H 0.214909 4 C -0.219577 5 H 0.208793 6 C -0.427177 7 H 0.217646 8 H 0.214937 9 C -0.427177 10 H 0.217646 11 H 0.214937 12 C -0.219577 13 H 0.208793 14 C -0.427140 15 H 0.217608 16 H 0.214909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 4 C -0.010784 6 C 0.005407 9 C 0.005407 12 C -0.010784 14 C 0.005377 APT charges: 1 1 C 0.064478 2 H 0.003628 3 H 0.004833 4 C -0.168723 5 H 0.022860 6 C 0.064300 7 H 0.003718 8 H 0.004906 9 C 0.064300 10 H 0.003718 11 H 0.004906 12 C -0.168723 13 H 0.022860 14 C 0.064478 15 H 0.003628 16 H 0.004833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072940 4 C -0.145863 6 C 0.072923 9 C 0.072923 12 C -0.145863 14 C 0.072940 Electronic spatial extent (au): = 587.9110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1582 Y= -0.0006 Z= 0.0000 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1433 YY= -35.7154 ZZ= -44.8156 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7481 YY= 3.1760 ZZ= -5.9242 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4151 YYY= 0.0028 ZZZ= 0.0000 XYY= 1.4188 XXY= -0.0068 XXZ= 0.0000 XZZ= 2.2621 YZZ= 0.0107 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1205 YYYY= -307.8207 ZZZZ= -435.3145 XXXY= 0.0098 XXXZ= 0.0000 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2228 XXZZ= -76.0055 YYZZ= -116.4996 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0114 N-N= 2.288170653636D+02 E-N=-9.959799473901D+02 KE= 2.312136264747D+02 Symmetry A' KE= 1.154371832746D+02 Symmetry A" KE= 1.157764432001D+02 Exact polarizability: 50.327 0.000 74.247 0.000 0.000 63.774 Approx polarizability: 47.583 0.003 74.168 0.000 0.000 59.570 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8343 -6.2927 -0.0023 -0.0006 -0.0003 2.1742 Low frequencies --- 2.9511 155.1029 381.6451 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3266270 1.1565160 6.2355147 Diagonal vibrational hyperpolarizability: 0.5594019 0.0141336 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.8343 155.1029 381.6451 Red. masses -- 8.4451 2.2250 5.3877 Frc consts -- 3.5095 0.0315 0.4624 IR Inten -- 1.5996 0.0000 0.0595 Raman Activ -- 26.9736 0.1952 42.2636 Depolar (P) -- 0.7500 0.7500 0.1873 Depolar (U) -- 0.8571 0.8571 0.3155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.40 0.16 0.04 0.01 0.00 0.01 0.28 2 1 -0.03 0.06 0.27 0.17 0.22 0.12 0.00 0.00 0.08 3 1 -0.03 -0.01 -0.02 0.33 -0.04 -0.05 -0.01 0.02 0.28 4 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 5 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 0.36 6 6 0.03 0.06 0.40 -0.16 0.04 -0.01 0.00 -0.01 0.29 7 1 0.03 0.06 -0.27 -0.17 0.22 -0.12 0.00 0.00 0.08 8 1 0.03 -0.01 0.02 -0.33 -0.04 0.05 -0.01 -0.02 0.28 9 6 0.03 0.06 -0.40 0.16 -0.04 -0.01 0.00 -0.01 -0.29 10 1 0.03 0.06 0.27 0.17 -0.22 -0.12 0.00 0.00 -0.08 11 1 0.03 -0.01 -0.02 0.33 0.04 0.05 -0.01 -0.02 -0.28 12 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 13 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.03 0.00 -0.36 14 6 -0.03 0.06 0.40 -0.16 -0.04 0.01 0.00 0.01 -0.28 15 1 -0.03 0.06 -0.27 -0.17 -0.22 0.12 0.00 0.00 -0.08 16 1 -0.03 -0.01 0.02 -0.33 0.04 -0.05 -0.01 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.0998 441.7547 459.0653 Red. masses -- 4.5461 2.1405 2.1544 Frc consts -- 0.4181 0.2461 0.2675 IR Inten -- 0.0000 12.1878 0.0036 Raman Activ -- 21.1048 18.1809 1.7970 Depolar (P) -- 0.7500 0.7500 0.1151 Depolar (U) -- 0.8571 0.8571 0.2065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 2 1 -0.04 0.17 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 3 1 -0.03 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 4 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 5 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 6 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 7 1 0.04 0.16 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 8 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 9 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 10 1 -0.04 -0.16 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 11 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 12 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 13 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 14 6 0.04 -0.16 0.21 -0.09 0.00 -0.08 0.05 0.05 0.07 15 1 0.04 -0.17 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 16 1 0.03 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.6074 494.0620 858.1655 Red. masses -- 1.7179 1.8144 1.4366 Frc consts -- 0.2138 0.2609 0.6233 IR Inten -- 2.7624 0.0427 0.1568 Raman Activ -- 0.6549 8.2238 5.1382 Depolar (P) -- 0.7500 0.1975 0.7305 Depolar (U) -- 0.8571 0.3299 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 0.02 0.08 0.05 -0.01 -0.04 0.00 2 1 -0.05 -0.36 -0.09 0.04 0.32 0.12 0.00 0.07 0.20 3 1 -0.28 0.04 0.03 0.25 -0.03 -0.01 0.13 -0.03 -0.39 4 6 0.12 0.00 0.03 -0.08 0.00 -0.10 0.00 0.00 0.13 5 1 0.10 0.00 0.13 -0.04 0.00 -0.31 0.07 0.00 -0.23 6 6 -0.03 0.09 -0.02 0.02 -0.09 0.05 -0.02 0.03 0.00 7 1 -0.05 0.36 -0.09 0.04 -0.32 0.12 -0.01 -0.08 0.22 8 1 -0.28 -0.04 0.03 0.25 0.03 -0.01 0.13 0.03 -0.37 9 6 0.03 -0.09 -0.02 0.02 -0.09 -0.05 -0.02 0.03 0.00 10 1 0.05 -0.36 -0.09 0.04 -0.32 -0.12 -0.01 -0.08 -0.22 11 1 0.28 0.04 0.03 0.25 0.03 0.01 0.13 0.03 0.37 12 6 -0.12 0.00 0.03 -0.08 0.00 0.10 0.00 0.00 -0.13 13 1 -0.10 0.00 0.13 -0.04 0.00 0.31 0.07 0.00 0.23 14 6 0.03 0.09 -0.01 0.02 0.08 -0.05 -0.01 -0.04 0.00 15 1 0.05 0.36 -0.09 0.04 0.32 -0.12 0.00 0.07 -0.20 16 1 0.28 -0.04 0.03 0.25 -0.03 0.01 0.13 -0.03 0.39 10 11 12 A' A" A' Frequencies -- 865.2249 871.8923 886.0104 Red. masses -- 1.2606 1.4578 1.0879 Frc consts -- 0.5560 0.6529 0.5032 IR Inten -- 15.7300 71.5561 7.5368 Raman Activ -- 1.1271 6.2531 0.6380 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.04 0.02 0.03 0.03 -0.03 -0.02 0.01 2 1 0.03 -0.12 -0.38 0.02 -0.02 -0.12 -0.01 0.18 0.18 3 1 -0.05 0.06 -0.27 -0.04 -0.01 0.38 0.20 -0.07 -0.37 4 6 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 0.01 0.00 5 1 0.00 0.06 0.01 -0.09 0.00 0.39 0.00 0.09 0.00 6 6 -0.03 -0.03 0.04 0.02 -0.03 0.03 0.03 -0.02 -0.01 7 1 -0.03 -0.12 0.37 0.02 0.02 -0.12 0.01 0.18 -0.18 8 1 0.04 0.06 0.30 -0.04 0.01 0.38 -0.20 -0.07 0.37 9 6 -0.03 -0.03 -0.04 -0.02 0.03 0.03 0.03 -0.02 0.01 10 1 -0.03 -0.12 -0.37 -0.02 -0.02 -0.12 0.01 0.18 0.18 11 1 0.04 0.06 -0.30 0.04 -0.01 0.38 -0.20 -0.07 -0.37 12 6 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 0.01 0.00 13 1 0.00 0.06 -0.01 0.09 0.00 0.39 0.00 0.09 0.00 14 6 0.04 -0.03 0.04 -0.02 -0.03 0.03 -0.03 -0.02 -0.01 15 1 0.03 -0.12 0.38 -0.02 0.02 -0.12 -0.01 0.18 -0.18 16 1 -0.05 0.06 0.27 0.04 0.01 0.38 0.20 -0.07 0.37 13 14 15 A" A" A' Frequencies -- 981.1087 1085.1402 1105.9150 Red. masses -- 1.2293 1.0425 1.8269 Frc consts -- 0.6972 0.7233 1.3165 IR Inten -- 0.0001 0.0000 2.6321 Raman Activ -- 0.7730 3.8173 7.0916 Depolar (P) -- 0.7500 0.7500 0.0498 Depolar (U) -- 0.8571 0.8571 0.0949 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 0.01 0.01 -0.01 -0.11 0.04 2 1 0.04 -0.20 -0.27 0.01 -0.26 0.24 0.01 0.07 -0.09 3 1 -0.19 0.11 0.27 -0.14 0.16 -0.25 0.23 -0.20 -0.18 4 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.11 5 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.11 0.00 0.41 6 6 -0.07 0.03 0.00 -0.02 0.01 -0.01 -0.01 0.11 0.04 7 1 -0.04 -0.20 0.27 -0.01 -0.26 -0.24 0.01 -0.07 -0.09 8 1 0.19 0.11 -0.27 0.14 0.15 0.25 0.23 0.20 -0.18 9 6 0.07 -0.03 0.00 0.02 -0.01 -0.01 -0.01 0.11 -0.04 10 1 0.04 0.20 0.27 0.01 0.26 -0.24 0.01 -0.07 0.09 11 1 -0.19 -0.11 -0.27 -0.14 -0.15 0.25 0.23 0.20 0.18 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.11 13 1 0.00 0.14 0.00 0.00 0.19 0.00 -0.11 0.00 -0.41 14 6 -0.07 -0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.11 -0.04 15 1 -0.04 0.20 -0.27 -0.01 0.26 0.24 0.01 0.07 0.09 16 1 0.19 -0.11 0.27 0.14 -0.16 -0.25 0.23 -0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.2088 1131.1767 1160.6019 Red. masses -- 1.0768 1.9119 1.2593 Frc consts -- 0.7947 1.4414 0.9994 IR Inten -- 0.2035 26.5809 0.1535 Raman Activ -- 0.0002 0.1139 19.3486 Depolar (P) -- 0.7500 0.7500 0.3189 Depolar (U) -- 0.8571 0.8571 0.4835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 -0.06 -0.03 2 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 0.01 0.03 0.24 3 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 0.10 -0.20 0.36 4 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.02 0.00 0.03 5 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 -0.13 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 0.06 -0.03 7 1 0.01 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 8 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 0.10 0.20 0.36 9 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 0.06 0.03 10 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 0.01 -0.03 -0.24 11 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 0.10 0.20 -0.36 12 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.02 0.00 -0.03 13 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 0.13 14 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 -0.06 0.03 15 1 -0.01 0.25 0.25 0.01 0.08 -0.17 0.01 0.03 -0.24 16 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 0.10 -0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.4967 1188.0738 1197.9718 Red. masses -- 1.2216 1.2195 1.2364 Frc consts -- 0.9727 1.0142 1.0455 IR Inten -- 31.4785 0.0000 0.0005 Raman Activ -- 2.9756 5.4526 6.9452 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2619 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.02 -0.04 0.02 0.00 0.01 -0.07 2 1 0.03 -0.02 -0.09 0.03 -0.02 -0.38 0.00 -0.02 0.36 3 1 -0.02 -0.07 0.35 0.02 -0.06 0.03 -0.04 -0.05 0.33 4 6 -0.04 0.00 0.06 -0.05 0.00 0.03 0.00 0.01 0.00 5 1 0.05 0.00 -0.46 0.03 0.00 -0.44 0.00 0.02 0.00 6 6 0.03 0.02 -0.03 0.02 0.04 0.02 0.00 0.01 0.07 7 1 0.03 0.02 -0.09 0.03 0.02 -0.38 0.00 -0.02 -0.37 8 1 -0.02 0.07 0.35 0.02 0.06 0.03 0.04 -0.05 -0.33 9 6 -0.03 -0.02 -0.03 0.02 0.04 -0.02 0.00 -0.01 0.07 10 1 -0.03 -0.02 -0.09 0.03 0.02 0.38 0.00 0.02 -0.37 11 1 0.02 -0.07 0.35 0.02 0.06 -0.03 -0.04 0.05 -0.33 12 6 0.04 0.00 0.06 -0.05 0.00 -0.03 0.00 -0.01 0.00 13 1 -0.05 0.00 -0.46 0.03 0.00 0.44 0.00 -0.02 0.00 14 6 -0.03 0.02 -0.03 0.02 -0.04 -0.02 0.00 -0.01 -0.07 15 1 -0.03 0.02 -0.09 0.03 -0.02 0.38 0.00 0.02 0.36 16 1 0.02 0.07 0.35 0.02 -0.06 -0.03 0.04 0.05 0.33 22 23 24 A" A' A" Frequencies -- 1218.2990 1396.6435 1403.0948 Red. masses -- 1.2708 1.4486 2.0925 Frc consts -- 1.1113 1.6648 2.4271 IR Inten -- 20.3175 3.5357 2.1030 Raman Activ -- 3.2403 7.0326 2.6081 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 2 1 -0.01 -0.06 0.45 0.05 -0.19 0.23 -0.07 0.41 -0.06 3 1 -0.10 0.05 0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 4 6 0.00 0.00 0.02 0.00 0.10 0.00 0.17 0.00 0.04 5 1 -0.02 0.00 0.15 0.00 0.50 0.00 0.18 0.00 0.04 6 6 0.00 -0.03 -0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.01 0.06 0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 8 1 -0.09 -0.05 0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 9 6 0.00 0.03 -0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 10 1 0.01 -0.06 0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 11 1 0.09 0.05 0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 12 6 0.00 0.00 0.02 0.00 0.10 0.00 -0.17 0.00 0.04 13 1 0.02 0.00 0.15 0.00 0.50 0.00 -0.18 0.00 0.04 14 6 0.00 -0.03 -0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 15 1 0.01 0.06 0.45 0.05 -0.19 -0.23 0.07 -0.41 -0.06 16 1 0.10 -0.05 0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6417 1423.7433 1583.1251 Red. masses -- 1.8757 1.3463 1.3351 Frc consts -- 2.2210 1.6078 1.9715 IR Inten -- 0.1063 0.0000 10.4343 Raman Activ -- 9.9319 8.8863 0.0178 Depolar (P) -- 0.0504 0.7500 0.7498 Depolar (U) -- 0.0960 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 2 1 -0.06 0.39 -0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 3 1 0.06 -0.08 0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 4 6 0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 5 1 0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 -0.08 -0.01 -0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 7 1 -0.06 -0.39 -0.20 -0.05 -0.19 -0.02 0.03 -0.15 0.01 8 1 0.06 0.08 0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 9 6 -0.08 -0.01 0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 10 1 -0.06 -0.39 0.20 0.05 0.19 -0.02 0.03 -0.15 -0.01 11 1 0.06 0.08 -0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 12 6 0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 -0.08 0.01 0.01 -0.06 0.04 0.02 -0.03 -0.01 0.02 15 1 -0.06 0.39 0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 16 1 0.06 -0.08 -0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 28 29 30 A" A" A' Frequencies -- 1599.8359 1671.4781 1687.0961 Red. masses -- 1.1980 1.2692 1.4297 Frc consts -- 1.8066 2.0893 2.3976 IR Inten -- 0.0000 0.5775 2.1661 Raman Activ -- 9.3537 3.5389 20.1599 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.04 -0.06 0.01 0.00 -0.03 -0.02 2 1 0.04 0.26 0.05 0.06 0.32 0.04 0.01 0.11 0.04 3 1 -0.30 0.19 -0.03 -0.33 0.16 -0.03 -0.05 -0.02 0.06 4 6 0.00 -0.08 0.00 -0.03 0.00 -0.02 0.01 0.08 0.01 5 1 0.00 0.29 0.00 -0.04 0.00 0.00 0.02 -0.20 0.00 6 6 -0.03 -0.01 0.00 0.04 0.06 0.01 -0.04 -0.09 0.01 7 1 -0.04 0.26 -0.05 0.06 -0.32 0.04 -0.08 0.46 -0.11 8 1 0.30 0.19 0.03 -0.33 -0.16 -0.03 0.41 0.15 -0.04 9 6 0.03 0.01 0.00 -0.04 -0.06 0.01 -0.04 -0.09 -0.01 10 1 0.04 -0.26 -0.05 -0.06 0.32 0.04 -0.08 0.46 0.11 11 1 -0.30 -0.19 0.03 0.33 0.16 -0.03 0.41 0.15 0.04 12 6 0.00 0.08 0.00 0.03 0.00 -0.02 0.01 0.08 -0.01 13 1 0.00 -0.29 0.00 0.04 0.00 0.00 0.02 -0.20 0.00 14 6 -0.03 0.01 0.00 -0.04 0.06 0.01 0.00 -0.03 0.02 15 1 -0.04 -0.26 0.05 -0.06 -0.32 0.04 0.01 0.11 -0.04 16 1 0.30 -0.19 -0.03 0.33 -0.16 -0.03 -0.05 -0.02 -0.06 31 32 33 A' A" A" Frequencies -- 1687.2162 1747.7398 3302.1474 Red. masses -- 1.2983 2.8580 1.0709 Frc consts -- 2.1775 5.1435 6.8802 IR Inten -- 6.3444 0.0000 0.3972 Raman Activ -- 13.8034 22.3850 20.6775 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.00 -0.03 0.12 -0.02 0.00 0.02 0.00 2 1 -0.08 -0.44 -0.10 -0.08 -0.30 -0.02 0.16 -0.01 0.00 3 1 0.42 -0.17 -0.02 0.20 0.00 -0.01 -0.12 -0.20 -0.04 4 6 0.02 -0.05 0.02 0.00 -0.22 0.00 -0.04 0.00 -0.01 5 1 0.03 0.11 0.00 0.00 0.38 0.00 0.53 0.00 0.09 6 6 -0.02 -0.02 -0.01 0.03 0.12 0.02 -0.01 -0.02 0.00 7 1 -0.03 0.13 -0.01 0.08 -0.30 0.01 0.21 0.01 0.00 8 1 0.17 0.10 0.04 -0.20 0.00 0.01 -0.14 0.23 -0.05 9 6 -0.02 -0.02 0.01 -0.03 -0.12 0.02 0.01 0.02 0.00 10 1 -0.03 0.13 0.01 -0.08 0.30 0.01 -0.21 -0.01 0.00 11 1 0.17 0.10 -0.04 0.20 0.00 0.01 0.14 -0.23 -0.05 12 6 0.02 -0.05 -0.02 0.00 0.22 0.00 0.04 0.00 -0.01 13 1 0.03 0.11 0.00 0.00 -0.38 0.00 -0.53 0.00 0.09 14 6 -0.04 0.09 0.00 0.03 -0.12 -0.02 0.00 -0.02 0.00 15 1 -0.08 -0.44 0.10 0.08 0.30 -0.02 -0.16 0.01 0.00 16 1 0.42 -0.17 0.02 -0.20 0.00 -0.01 0.12 0.20 -0.04 34 35 36 A" A' A" Frequencies -- 3303.0476 3307.4305 3309.1584 Red. masses -- 1.0590 1.0815 1.0754 Frc consts -- 6.8073 6.9707 6.9380 IR Inten -- 0.0028 27.4178 31.1228 Raman Activ -- 27.0106 77.5357 2.2017 Depolar (P) -- 0.7500 0.7018 0.7500 Depolar (U) -- 0.8571 0.8248 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 2 1 -0.40 0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 3 1 0.16 0.27 0.06 -0.09 -0.15 -0.03 0.10 0.17 0.03 4 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 5 1 -0.03 0.00 -0.01 0.64 0.00 0.11 0.41 0.00 0.07 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 7 1 0.38 0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 8 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 0.10 -0.17 0.03 9 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 10 1 -0.38 -0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 -0.10 0.17 0.03 12 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 13 1 0.03 0.00 -0.01 0.64 0.00 -0.11 -0.41 0.00 0.07 14 6 -0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 15 1 0.40 -0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 -0.16 -0.27 0.06 -0.09 -0.15 0.03 -0.10 -0.17 0.03 37 38 39 A' A' A" Frequencies -- 3317.6569 3324.7984 3379.9223 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8462 6.9326 7.5052 IR Inten -- 31.0082 1.0852 0.0000 Raman Activ -- 0.3212 362.0908 23.4498 Depolar (P) -- 0.6389 0.0784 0.7500 Depolar (U) -- 0.7797 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 2 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.03 0.00 3 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.06 0.19 0.34 0.07 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 7 1 -0.37 -0.02 0.00 0.35 0.02 0.00 -0.31 -0.03 0.00 8 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 -0.19 0.34 -0.07 9 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 10 1 -0.37 -0.02 0.00 0.35 0.02 0.00 0.31 0.03 0.00 11 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 0.19 -0.34 -0.07 12 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 14 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.03 0.00 16 1 -0.17 -0.29 0.06 -0.15 -0.26 0.06 -0.19 -0.34 0.07 40 41 42 A" A' A' Frequencies -- 3384.0222 3396.9747 3403.7987 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5217 7.5737 7.6035 IR Inten -- 1.5749 12.5108 40.1487 Raman Activ -- 36.1334 92.1869 97.5169 Depolar (P) -- 0.7500 0.7500 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.00 2 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 3 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 6 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 8 1 0.18 -0.32 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 9 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.32 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 14 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96897 480.31110 758.46120 X 0.00000 -0.00004 1.00000 Y 0.00000 1.00000 0.00004 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18033 0.11420 Rotational constants (GHZ): 4.53488 3.75744 2.37948 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.4 (Joules/Mol) 95.30125 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.16 549.10 568.46 635.59 660.49 (Kelvin) 661.27 710.84 1234.71 1244.86 1254.46 1274.77 1411.59 1561.27 1591.16 1610.29 1627.51 1669.85 1672.57 1709.37 1723.61 1752.86 2009.46 2018.74 2039.67 2048.45 2277.76 2301.80 2404.88 2427.35 2427.52 2514.60 4751.05 4752.34 4758.65 4761.13 4773.36 4783.64 4862.95 4868.85 4887.48 4897.30 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.565 74.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.057 15.603 8.947 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.509 1.033 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258552D-56 -56.587451 -130.297422 Total V=0 0.185681D+14 13.268767 30.552465 Vib (Bot) 0.649011D-69 -69.187748 -159.310677 Vib (Bot) 1 0.130536D+01 0.115731 0.266481 Vib (Bot) 2 0.473208D+00 -0.324948 -0.748221 Vib (Bot) 3 0.452729D+00 -0.344161 -0.792461 Vib (Bot) 4 0.390781D+00 -0.408066 -0.939607 Vib (Bot) 5 0.370796D+00 -0.430865 -0.992104 Vib (Bot) 6 0.370193D+00 -0.431572 -0.993732 Vib (Bot) 7 0.334406D+00 -0.475726 -1.095400 Vib (V=0) 0.466091D+01 0.668471 1.539210 Vib (V=0) 1 0.189785D+01 0.278261 0.640719 Vib (V=0) 2 0.118842D+01 0.074971 0.172627 Vib (V=0) 3 0.117451D+01 0.069857 0.160851 Vib (V=0) 4 0.113459D+01 0.054841 0.126275 Vib (V=0) 5 0.112249D+01 0.050181 0.115546 Vib (V=0) 6 0.112213D+01 0.050042 0.115226 Vib (V=0) 7 0.110152D+01 0.041993 0.096692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136301D+06 5.134499 11.822621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065398 -0.000029899 0.000004999 2 1 0.000004441 -0.000005468 0.000027251 3 1 0.000000190 0.000016326 -0.000042616 4 6 -0.000035960 0.000000296 0.000005210 5 1 0.000018632 0.000024332 -0.000039688 6 6 -0.000018742 0.000060960 -0.000044720 7 1 0.000031313 -0.000001428 -0.000017859 8 1 0.000003741 -0.000021447 0.000053496 9 6 -0.000073221 0.000026485 -0.000002151 10 1 -0.000012807 -0.000029348 0.000016617 11 1 0.000055090 0.000011049 0.000013372 12 6 0.000003664 0.000025372 -0.000025753 13 1 -0.000046053 -0.000016603 0.000010857 14 6 0.000023062 -0.000056691 0.000038081 15 1 0.000024643 0.000007316 0.000011465 16 1 -0.000043390 -0.000011253 -0.000008562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073221 RMS 0.000030693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069893 RMS 0.000019131 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 --- -0.07801 0.00294 0.00916 0.01562 0.01653 Eigenvalues --- 0.01701 0.03079 0.03117 0.03761 0.03992 Eigenvalues --- 0.04920 0.04994 0.05482 0.05884 0.06444 Eigenvalues --- 0.06455 0.06622 0.06645 0.06908 0.07534 Eigenvalues --- 0.08512 0.08740 0.10147 0.13076 0.13200 Eigenvalues --- 0.14253 0.16298 0.22090 0.38570 0.38615 Eigenvalues --- 0.38966 0.39093 0.39280 0.39613 0.39770 Eigenvalues --- 0.39806 0.39884 0.40189 0.40269 0.48033 Eigenvalues --- 0.48520 0.57788 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R6 1 0.55535 -0.55514 -0.14992 -0.14992 0.14989 R12 D19 D33 D1 D41 1 0.14989 -0.11762 0.11762 -0.11744 0.11744 Angle between quadratic step and forces= 39.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058775 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.68D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R2 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 R3 2.61049 0.00004 0.00000 0.00006 0.00006 2.61055 R4 4.04466 -0.00007 0.00000 -0.00068 -0.00068 4.04398 R5 2.03401 0.00001 0.00000 0.00003 0.00003 2.03404 R6 2.61043 0.00002 0.00000 0.00012 0.00012 2.61055 R7 2.02998 0.00001 0.00000 0.00006 0.00006 2.03003 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 4.04505 -0.00003 0.00000 -0.00107 -0.00107 4.04398 R10 2.02998 0.00001 0.00000 0.00006 0.00006 2.03003 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61043 0.00002 0.00000 0.00012 0.00012 2.61055 R13 2.03401 0.00001 0.00000 0.00003 0.00003 2.03404 R14 2.61049 0.00004 0.00000 0.00006 0.00006 2.61055 R15 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R16 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 A1 2.00144 0.00001 0.00000 0.00021 0.00021 2.00165 A2 2.07441 -0.00001 0.00000 -0.00002 -0.00002 2.07439 A3 1.59455 0.00002 0.00000 0.00058 0.00058 1.59512 A4 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A5 1.76475 -0.00003 0.00000 -0.00069 -0.00069 1.76406 A6 1.80450 0.00000 0.00000 -0.00008 -0.00008 1.80442 A7 2.04992 0.00001 0.00000 -0.00003 -0.00003 2.04989 A8 2.12408 -0.00002 0.00000 -0.00028 -0.00028 2.12379 A9 2.04987 0.00000 0.00000 0.00003 0.00002 2.04989 A10 2.07479 -0.00001 0.00000 -0.00041 -0.00041 2.07439 A11 2.08777 0.00002 0.00000 0.00033 0.00033 2.08810 A12 1.80443 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A13 2.00186 -0.00001 0.00000 -0.00021 -0.00021 2.00165 A14 1.59518 0.00000 0.00000 -0.00006 -0.00006 1.59513 A15 1.76349 0.00001 0.00000 0.00057 0.00057 1.76406 A16 1.59518 0.00000 0.00000 -0.00006 -0.00006 1.59513 A17 1.76349 0.00001 0.00000 0.00057 0.00057 1.76406 A18 1.80443 -0.00001 0.00000 -0.00001 -0.00001 1.80442 A19 2.00186 -0.00001 0.00000 -0.00021 -0.00021 2.00165 A20 2.07479 -0.00001 0.00000 -0.00041 -0.00041 2.07439 A21 2.08777 0.00002 0.00000 0.00033 0.00033 2.08810 A22 2.04987 0.00000 0.00000 0.00003 0.00002 2.04989 A23 2.12408 -0.00002 0.00000 -0.00028 -0.00028 2.12379 A24 2.04992 0.00001 0.00000 -0.00003 -0.00003 2.04989 A25 1.80450 0.00000 0.00000 -0.00008 -0.00008 1.80442 A26 1.59455 0.00002 0.00000 0.00058 0.00058 1.59512 A27 1.76475 -0.00003 0.00000 -0.00069 -0.00069 1.76406 A28 2.07441 -0.00001 0.00000 -0.00002 -0.00002 2.07439 A29 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A30 2.00144 0.00001 0.00000 0.00021 0.00021 2.00165 D1 -2.91358 0.00000 0.00000 -0.00046 -0.00046 -2.91404 D2 0.60060 0.00000 0.00000 0.00040 0.00040 0.60100 D3 -0.30365 0.00002 0.00000 -0.00014 -0.00014 -0.30379 D4 -3.07266 0.00002 0.00000 0.00071 0.00071 -3.07194 D5 1.63909 -0.00002 0.00000 -0.00109 -0.00109 1.63801 D6 -1.12991 -0.00002 0.00000 -0.00024 -0.00024 -1.13015 D7 -2.09656 0.00000 0.00000 -0.00013 -0.00013 -2.09669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.01553 0.00001 0.00000 0.00027 0.00027 2.01580 D10 2.17110 -0.00001 0.00000 -0.00040 -0.00040 2.17070 D11 -2.01553 -0.00001 0.00000 -0.00027 -0.00027 -2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.09656 0.00000 0.00000 0.00013 0.00013 2.09669 D15 -2.17110 0.00001 0.00000 0.00040 0.00040 -2.17070 D16 -0.60148 0.00003 0.00000 0.00048 0.00048 -0.60100 D17 3.07082 0.00003 0.00000 0.00113 0.00113 3.07194 D18 1.12988 0.00002 0.00000 0.00027 0.00027 1.13015 D19 2.91269 0.00003 0.00000 0.00134 0.00134 2.91403 D20 0.30180 0.00004 0.00000 0.00199 0.00199 0.30379 D21 -1.63914 0.00002 0.00000 0.00113 0.00113 -1.63801 D22 -2.09713 0.00001 0.00000 0.00044 0.00044 -2.09669 D23 2.17010 0.00002 0.00000 0.00060 0.00060 2.17070 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.01596 0.00001 0.00000 0.00016 0.00016 -2.01580 D27 2.09713 -0.00001 0.00000 -0.00044 -0.00044 2.09669 D28 2.01596 -0.00001 0.00000 -0.00016 -0.00016 2.01580 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.17010 -0.00002 0.00000 -0.00060 -0.00060 -2.17070 D31 1.63914 -0.00002 0.00000 -0.00113 -0.00113 1.63801 D32 -1.12988 -0.00002 0.00000 -0.00027 -0.00027 -1.13015 D33 -2.91269 -0.00003 0.00000 -0.00134 -0.00134 -2.91403 D34 0.60148 -0.00003 0.00000 -0.00048 -0.00048 0.60100 D35 -0.30180 -0.00004 0.00000 -0.00199 -0.00199 -0.30379 D36 -3.07082 -0.00003 0.00000 -0.00113 -0.00113 -3.07194 D37 1.12991 0.00002 0.00000 0.00024 0.00024 1.13015 D38 -0.60060 0.00000 0.00000 -0.00040 -0.00040 -0.60100 D39 3.07266 -0.00002 0.00000 -0.00071 -0.00071 3.07194 D40 -1.63909 0.00002 0.00000 0.00109 0.00109 -1.63801 D41 2.91358 0.00000 0.00000 0.00046 0.00046 2.91404 D42 0.30365 -0.00002 0.00000 0.00014 0.00014 0.30379 Item Value Threshold Converged? 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5,-0.00000019,-0.00001633,0.00004262,0.00003596,-0.00000030,-0.0000052 1,-0.00001863,-0.00002433,0.00003969,0.00001874,-0.00006096,0.00004472 ,-0.00003131,0.00000143,0.00001786,-0.00000374,0.00002145,-0.00005350, 0.00007322,-0.00002648,0.00000215,0.00001281,0.00002935,-0.00001662,-0 .00005509,-0.00001105,-0.00001337,-0.00000366,-0.00002537,0.00002575,0 .00004605,0.00001660,-0.00001086,-0.00002306,0.00005669,-0.00003808,-0 .00002464,-0.00000732,-0.00001147,0.00004339,0.00001125,0.00000856|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 16:50:32 2015.