Entering Link 1 = C:\G09W\l1.exe PID= 2220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\BOAT\Op timisationQST2AfterAngles.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=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=1/1,2,3; 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=1,11=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=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.09905 -1.15645 -1.84887 C 1.43396 -0.12747 -1.32248 C 0.79324 -0.11131 0.03837 C -0.68489 0.11359 -0.36308 C -0.54297 0.17332 -1.85941 C -1.11532 -0.66737 -2.72189 H -1.75802 -1.4795 -2.38694 H -0.96917 -0.57615 -3.795 H 2.53544 -1.10939 -2.84315 H 2.23701 -2.08736 -1.30189 H 1.3202 0.7854 -1.91062 H 0.94744 -1.04368 0.59733 H 1.1647 0.70374 0.67647 H 0.09519 0.97179 -2.24333 H -1.08058 1.04537 0.06665 H -1.34729 -0.69453 -0.02592 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.70296 0.11634 -0.36799 C -0.56104 0.17607 -1.86432 C -1.13339 -0.66462 -2.7268 C 2.08098 -1.1537 -1.85378 C 1.41589 -0.12473 -1.32739 C 0.77518 -0.10856 0.03347 H 1.14664 0.70649 0.67156 H 0.92937 -1.04093 0.59242 H -1.36536 -0.69178 -0.03083 H -1.09865 1.04812 0.06174 H 0.07712 0.97454 -2.24824 H -0.98724 -0.5734 -3.7999 H -1.77609 -1.47675 -2.39184 H 1.30213 0.78815 -1.91553 H 2.51737 -1.10664 -2.84806 H 2.21894 -2.08461 -1.3068 Iteration 1 RMS(Cart)= 0.08327596 RMS(Int)= 1.02539885 Iteration 2 RMS(Cart)= 0.04808470 RMS(Int)= 1.01818890 Iteration 3 RMS(Cart)= 0.04663469 RMS(Int)= 1.01320625 Iteration 4 RMS(Cart)= 0.04294908 RMS(Int)= 1.01009302 Iteration 5 RMS(Cart)= 0.03850045 RMS(Int)= 1.00859142 Iteration 6 RMS(Cart)= 0.03450751 RMS(Int)= 1.00839037 Iteration 7 RMS(Cart)= 0.03133673 RMS(Int)= 1.00900476 Iteration 8 RMS(Cart)= 0.01871991 RMS(Int)= 1.00994278 Iteration 9 RMS(Cart)= 0.00877418 RMS(Int)= 1.01066833 Iteration 10 RMS(Cart)= 0.00663710 RMS(Int)= 1.01122434 Iteration 11 RMS(Cart)= 0.00510729 RMS(Int)= 1.01165959 Iteration 12 RMS(Cart)= 0.00393799 RMS(Int)= 1.01199836 Iteration 13 RMS(Cart)= 0.00303973 RMS(Int)= 1.01225953 Iteration 14 RMS(Cart)= 0.00234868 RMS(Int)= 1.01245926 Iteration 15 RMS(Cart)= 0.00181678 RMS(Int)= 1.01261110 Iteration 16 RMS(Cart)= 0.00140720 RMS(Int)= 1.01272605 Iteration 17 RMS(Cart)= 0.00109166 RMS(Int)= 1.01281281 Iteration 18 RMS(Cart)= 0.00084843 RMS(Int)= 1.01287815 Iteration 19 RMS(Cart)= 0.00066079 RMS(Int)= 1.01292729 Iteration 20 RMS(Cart)= 0.00051588 RMS(Int)= 1.01296420 Iteration 21 RMS(Cart)= 0.00040384 RMS(Int)= 1.01299190 Iteration 22 RMS(Cart)= 0.00031708 RMS(Int)= 1.01301266 Iteration 23 RMS(Cart)= 0.00024977 RMS(Int)= 1.01302822 Iteration 24 RMS(Cart)= 0.00019744 RMS(Int)= 1.01303987 Iteration 25 RMS(Cart)= 0.00015665 RMS(Int)= 1.01304859 Iteration 26 RMS(Cart)= 0.00012477 RMS(Int)= 1.01305510 Iteration 27 RMS(Cart)= 0.00009978 RMS(Int)= 1.01305997 Iteration 28 RMS(Cart)= 0.00008011 RMS(Int)= 1.01306359 Iteration 29 RMS(Cart)= 0.00006457 RMS(Int)= 1.01306629 Iteration 30 RMS(Cart)= 0.00005225 RMS(Int)= 1.01306830 Iteration 31 RMS(Cart)= 0.00004244 RMS(Int)= 1.01306979 Iteration 32 RMS(Cart)= 0.00003460 RMS(Int)= 1.01307089 Iteration 33 RMS(Cart)= 0.00002830 RMS(Int)= 1.01307170 Iteration 34 RMS(Cart)= 0.00002321 RMS(Int)= 1.01307230 Iteration 35 RMS(Cart)= 0.00001910 RMS(Int)= 1.01307274 Iteration 36 RMS(Cart)= 0.00001575 RMS(Int)= 1.01307306 Iteration 37 RMS(Cart)= 0.00001302 RMS(Int)= 1.01307329 Iteration 38 RMS(Cart)= 0.00001078 RMS(Int)= 1.01307346 Iteration 39 RMS(Cart)= 0.00000895 RMS(Int)= 1.01307358 Iteration 40 RMS(Cart)= 0.00000744 RMS(Int)= 1.01307366 Iteration 41 RMS(Cart)= 0.00000619 RMS(Int)= 1.01307372 Iteration 42 RMS(Cart)= 0.00000516 RMS(Int)= 1.01307376 Iteration 43 RMS(Cart)= 0.00000430 RMS(Int)= 1.01307379 Iteration 44 RMS(Cart)= 0.00000359 RMS(Int)= 1.01307380 Iteration 45 RMS(Cart)= 0.00000300 RMS(Int)= 1.01307381 Iteration 46 RMS(Cart)= 0.00000251 RMS(Int)= 1.01307382 Iteration 47 RMS(Cart)= 0.00000210 RMS(Int)= 1.01307382 Iteration 48 RMS(Cart)= 0.00000175 RMS(Int)= 1.01307382 Iteration 49 RMS(Cart)= 0.00000147 RMS(Int)= 1.01307382 Iteration 50 RMS(Cart)= 0.00000123 RMS(Int)= 1.01307382 Iteration 51 RMS(Cart)= 0.00000103 RMS(Int)= 1.01307381 Iteration 52 RMS(Cart)= 0.00000086 RMS(Int)= 1.01307381 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 1.01307381 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 1.01307380 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 1.01307380 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 1.01307380 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 1.01307380 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 1.01307380 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 1.01307379 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 1.01307379 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 1.01307379 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6767 0.1613 0.1568 0.9720 2 6.3618 4.6522 -1.7182 -1.7096 0.9950 3 2.0538 2.0643 0.0105 0.0105 1.0000 4 2.0570 2.0676 0.0106 0.0106 1.0000 5 2.8426 2.6823 -0.1613 -0.1603 0.9937 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 4.6351 1.7182 1.7096 0.9950 8 2.0748 2.0643 -0.0105 -0.0105 1.0000 9 2.0782 2.0676 -0.0106 -0.0106 1.0000 10 2.8426 2.6827 -0.1613 -0.1599 0.9910 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.0748 2.0659 -0.0089 -0.0089 13 2.5200 2.6832 0.1613 0.1633 1.0121 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0676 0.0106 0.0106 1.0000 16 2.0538 2.0643 0.0105 0.0105 1.0000 17 1.0634 1.4133 0.3410 0.3499 1.0262 18 2.1270 2.0770 -0.0769 -0.0500 0.6502 19 2.1232 2.0732 -0.0764 -0.0501 0.6551 20 1.7111 1.8575 0.1299 0.1464 1.1272 21 1.9558 1.9668 -0.0055 0.0110 22 2.0329 1.9775 -0.0858 -0.0554 0.6460 23 2.1869 2.1942 0.0000 0.0073 24 2.0766 2.0501 -0.0284 -0.0264 0.9284 25 2.0197 2.0385 0.0284 0.0189 0.6632 26 1.7453 1.4164 -0.3410 -0.3289 0.9646 27 1.9732 2.1714 0.0769 0.1982 2.5770 28 1.9703 2.1729 0.0764 0.2026 2.6497 29 1.9709 1.7961 -0.1299 -0.1747 1.3454 30 1.9447 1.9240 0.0055 -0.0207 31 1.8614 1.8539 0.0858 -0.0076 -0.0881 32 1.7453 1.4305 -0.3410 -0.3149 0.9234 33 1.9447 1.8825 -0.1168 -0.0622 0.5324 34 1.9709 2.0258 -0.0075 0.0550 35 1.9703 2.0774 0.0783 0.1071 1.3668 36 1.9732 2.0596 0.0750 0.0864 1.1512 37 1.8614 1.9304 0.0858 0.0690 0.8043 38 2.1869 2.1893 0.0000 0.0024 39 2.0197 2.0281 0.0284 0.0084 0.2952 40 2.0766 2.0625 -0.0284 -0.0140 0.4931 41 1.0634 1.4269 0.3410 0.3635 1.0661 42 1.9558 1.9665 -0.0055 0.0106 43 1.7111 1.8572 0.1299 0.1461 1.1247 44 2.1232 2.0715 -0.0764 -0.0517 0.6767 45 2.1270 2.0723 -0.0769 -0.0547 0.7115 46 2.0329 1.9763 -0.0858 -0.0567 0.6607 47 1.7216 1.8840 0.1748 0.1624 0.9290 48 -1.4063 -1.2291 0.1746 0.1772 1.0149 49 3.1345 -2.5867 -1.5817 -5.7212 3.6172 50 0.0066 0.5834 1.5597 0.5768 0.3698 51 -0.0120 -0.0534 -1.0659 -0.0414 0.0388 52 -3.1399 3.1168 2.0754 6.2566 3.0146 53 0.0000 0.0032 0.0000 0.0032 54 -2.0070 -2.0514 2.0470 -0.0443 -0.0216 55 2.1312 2.0562 -2.1165 -0.0750 0.0355 56 -2.1312 -2.0512 2.1165 0.0800 0.0378 57 2.1449 2.1774 -2.1197 0.0325 -0.0153 58 0.0000 0.0018 0.0000 0.0018 59 2.0070 2.0543 -2.0470 0.0473 -0.0231 60 0.0000 -0.0003 0.0000 -0.0003 61 -2.1449 -2.1759 2.1197 -0.0310 -0.0146 62 -2.0712 -1.8812 0.1748 0.1900 1.0868 63 0.0288 -0.1422 -1.5817 -0.1710 0.1081 64 2.1439 2.5078 -1.0659 0.3639 -0.3414 65 1.0571 1.2320 0.1746 0.1749 1.0019 66 -3.1260 2.9711 1.5597 6.0971 3.9091 67 -1.0110 -0.6622 2.0754 0.3488 0.1681 68 0.0000 -0.0105 0.0000 -0.0105 69 -2.0869 -2.0698 -0.0222 0.0171 -0.7734 70 2.1017 2.0370 -0.0473 -0.0647 1.3678 71 -2.1017 -2.1649 2.1165 -0.0632 -0.0299 72 2.0946 2.0589 -1.0473 -0.0356 0.0340 73 0.0000 -0.1175 -1.0725 -0.1175 0.1096 74 2.0869 2.1469 -2.0470 0.0600 -0.0293 75 0.0000 0.0876 1.0725 0.0876 0.0817 76 -2.0946 -2.0888 1.0473 0.0057 0.0055 77 2.0712 1.8550 -0.1748 -0.2162 1.2370 78 -1.0571 -1.1980 -0.1746 -0.1409 0.8069 79 -2.1439 -2.5779 2.6392 -0.4341 -0.1645 80 1.0110 0.6523 -0.5022 -0.3587 0.7143 81 -0.0288 -0.1577 0.0084 -0.1289 82 3.1260 3.0725 -3.1330 -0.0535 0.0171 83 -1.7216 -1.8489 -0.1748 -0.1273 0.7282 84 0.0120 0.0952 1.0659 0.0832 0.0780 85 -3.1345 2.6149 1.5817 5.7494 3.6350 86 1.4063 1.2025 -0.1746 -0.2038 1.1673 87 3.1399 -3.1367 -2.0754 -6.2765 3.0242 88 -0.0066 -0.6169 -1.5597 -0.6103 0.3913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4165 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4619 3.3665 1.5481 estimate D2E/DX2 ! ! R3 R(1,9) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R4 R(1,10) 1.0941 1.0885 1.0998 estimate D2E/DX2 ! ! R5 R(2,3) 1.4194 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,11) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4528 1.5481 3.3665 estimate D2E/DX2 ! ! R8 R(3,12) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R9 R(3,13) 1.0941 1.0998 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4196 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R12 R(4,16) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.4199 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,7) 1.0941 1.0885 1.0998 estimate D2E/DX2 ! ! R16 R(6,8) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.974 60.9256 100.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.0033 121.8684 113.0551 estimate D2E/DX2 ! ! A3 A(2,1,10) 118.7837 121.6529 112.8926 estimate D2E/DX2 ! ! A4 A(6,1,9) 106.4267 98.039 112.9219 estimate D2E/DX2 ! ! A5 A(6,1,10) 112.6905 112.0597 111.4258 estimate D2E/DX2 ! ! A6 A(9,1,10) 113.3039 116.4781 106.6507 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.7173 125.2996 125.2996 estimate D2E/DX2 ! ! A8 A(1,2,11) 117.4647 118.9777 115.7184 estimate D2E/DX2 ! ! A9 A(3,2,11) 116.7992 115.7184 118.9777 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.1537 100.0 60.9256 estimate D2E/DX2 ! ! A11 A(2,3,12) 124.4112 113.0551 121.8684 estimate D2E/DX2 ! ! A12 A(2,3,13) 124.4988 112.8926 121.6529 estimate D2E/DX2 ! ! A13 A(4,3,12) 102.9101 112.9219 98.039 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.2373 111.4258 112.0597 estimate D2E/DX2 ! ! A15 A(12,3,13) 106.2179 106.6507 116.4781 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.9596 100.0 60.9256 estimate D2E/DX2 ! ! A17 A(3,4,15) 107.8619 111.4258 98.039 estimate D2E/DX2 ! ! A18 A(3,4,16) 116.0727 112.9219 112.0597 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.0266 112.8926 121.8684 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.0041 113.0551 121.6529 estimate D2E/DX2 ! ! A21 A(15,4,16) 110.6028 106.6507 116.4781 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.4398 125.2996 125.2996 estimate D2E/DX2 ! ! A23 A(4,5,14) 116.1995 115.7184 118.9777 estimate D2E/DX2 ! ! A24 A(6,5,14) 118.174 118.9777 115.7184 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7534 60.9256 100.0 estimate D2E/DX2 ! ! A26 A(1,6,7) 112.6698 112.0597 111.4258 estimate D2E/DX2 ! ! A27 A(1,6,8) 106.4086 98.039 112.9219 estimate D2E/DX2 ! ! A28 A(5,6,7) 118.6886 121.6529 112.8926 estimate D2E/DX2 ! ! A29 A(5,6,8) 118.7333 121.8684 113.0551 estimate D2E/DX2 ! ! A30 A(7,6,8) 113.2316 116.4781 106.6507 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 107.9438 98.64 118.6696 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -70.4224 -80.5753 -60.5685 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -148.2093 179.5928 -1.6524 estimate D2E/DX2 ! ! D4 D(9,1,2,11) 33.4245 0.3775 179.1095 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -3.0572 -0.6859 -122.8342 estimate D2E/DX2 ! ! D6 D(10,1,2,11) 178.5766 -179.9013 57.9277 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1853 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -117.534 -114.9954 119.5724 estimate D2E/DX2 ! ! D9 D(2,1,6,8) 117.8115 122.1109 -120.4185 estimate D2E/DX2 ! ! D10 D(9,1,6,5) -117.5248 -122.1109 120.4185 estimate D2E/DX2 ! ! D11 D(9,1,6,7) 124.7558 122.8937 -120.0091 estimate D2E/DX2 ! ! D12 D(9,1,6,8) 0.1014 0.0 0.0 estimate D2E/DX2 ! ! D13 D(10,1,6,5) 117.7031 114.9954 -119.5724 estimate D2E/DX2 ! ! D14 D(10,1,6,7) -0.0163 0.0 0.0 estimate D2E/DX2 ! ! D15 D(10,1,6,8) -124.6707 -122.8937 120.0091 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -107.7854 -118.6696 -98.64 estimate D2E/DX2 ! ! D17 D(1,2,3,12) -8.1451 1.6524 -179.5928 estimate D2E/DX2 ! ! D18 D(1,2,3,13) 143.6837 122.8342 0.6859 estimate D2E/DX2 ! ! D19 D(11,2,3,4) 70.5905 60.5685 80.5753 estimate D2E/DX2 ! ! D20 D(11,2,3,12) 170.2308 -179.1095 -0.3775 estimate D2E/DX2 ! ! D21 D(11,2,3,13) -37.9404 -57.9277 179.9013 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.6002 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -118.5908 -119.5724 -122.1109 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 116.7095 120.4185 114.9954 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -124.0419 -120.4185 122.1109 estimate D2E/DX2 ! ! D26 D(12,3,4,15) 117.9674 120.0091 0.0 estimate D2E/DX2 ! ! D27 D(12,3,4,16) -6.7323 0.0 -122.8937 estimate D2E/DX2 ! ! D28 D(13,3,4,5) 123.0103 119.5724 -114.9954 estimate D2E/DX2 ! ! D29 D(13,3,4,15) 5.0197 0.0 122.8937 estimate D2E/DX2 ! ! D30 D(13,3,4,16) -119.68 -120.0091 0.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 106.2809 118.6696 98.64 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -68.6404 -60.5685 -80.5753 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -147.7047 -122.8342 179.5928 estimate D2E/DX2 ! ! D34 D(15,4,5,14) 37.374 57.9277 0.3775 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -9.0355 -1.6524 -0.6859 estimate D2E/DX2 ! ! D36 D(16,4,5,14) 176.0433 179.1095 -179.9013 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.9323 -98.64 -118.6696 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 5.4527 0.6859 122.8342 estimate D2E/DX2 ! ! D39 D(4,5,6,8) 149.8231 -179.5928 1.6524 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 68.898 80.5753 60.5685 estimate D2E/DX2 ! ! D41 D(14,5,6,7) -179.7169 179.9013 -57.9277 estimate D2E/DX2 ! ! D42 D(14,5,6,8) -35.3466 -0.3775 -179.1095 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682097 -1.217674 -2.068803 2 6 0 1.401960 -0.090542 -1.257944 3 6 0 1.262274 -0.100059 0.154539 4 6 0 -1.090222 0.232314 -0.454919 5 6 0 -0.547978 0.199887 -1.766517 6 6 0 -0.676911 -0.875772 -2.684371 7 1 0 -1.310993 -1.724997 -2.412595 8 1 0 -0.687784 -0.654854 -3.754147 9 1 0 2.263073 -1.080723 -2.983711 10 1 0 1.856509 -2.183823 -1.585854 11 1 0 1.254970 0.867469 -1.760724 12 1 0 1.230569 -1.004960 0.765680 13 1 0 1.599080 0.703766 0.816000 14 1 0 0.083120 1.045172 -2.048271 15 1 0 -1.412629 1.190066 -0.037705 16 1 0 -1.779136 -0.565278 -0.164422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416473 0.000000 3 C 2.523602 1.419405 0.000000 4 C 3.520347 2.638192 2.452784 0.000000 5 C 2.659716 2.035990 2.656583 1.419637 0.000000 6 C 2.461857 2.640642 3.524426 2.523715 1.419902 7 H 3.055185 3.371168 3.981495 2.777103 2.169052 8 H 2.962007 3.304014 4.403220 3.440048 2.168133 9 H 1.092403 2.168004 3.436846 4.400391 3.320170 10 H 1.094122 2.167017 2.779236 3.974916 3.390615 11 H 2.150621 1.091870 2.145786 2.758346 1.922582 12 H 2.878093 2.227237 1.092403 2.899445 3.320678 13 H 3.467119 2.229579 1.094122 3.011619 3.396049 14 H 2.770852 1.911493 2.748514 2.139215 1.091870 15 H 4.415869 3.324283 2.975985 1.093299 2.171835 16 H 4.004051 3.397137 3.093273 1.093226 2.160540 6 7 8 9 10 6 C 0.000000 7 H 1.094122 0.000000 8 H 1.092403 1.825748 0.000000 9 H 2.962282 3.676303 3.079365 0.000000 10 H 3.055479 3.305615 3.675958 1.826507 0.000000 11 H 2.761191 3.705398 3.172616 2.511457 3.114933 12 H 3.944365 4.132725 4.922548 3.889695 2.703928 13 H 4.464042 4.979080 5.287895 4.250069 3.764750 14 H 2.161550 3.122518 2.528714 3.185384 3.712835 15 H 3.437122 3.761386 4.212015 5.229361 4.946428 16 H 2.767932 2.572623 3.753025 4.955151 4.225881 11 12 13 14 15 11 H 0.000000 12 H 3.144726 0.000000 13 H 2.604749 1.748736 0.000000 14 H 1.219628 3.665788 3.258641 0.000000 15 H 3.192013 3.528465 3.167917 2.510107 0.000000 16 H 3.715742 3.180682 3.739525 3.100070 1.797669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223255 -1.276316 0.204302 2 6 0 1.014468 -0.019553 -0.414852 3 6 0 1.247554 1.247069 0.181847 4 6 0 -1.205089 1.272360 0.188954 5 6 0 -1.021356 0.004921 -0.423588 6 6 0 -1.238471 -1.251100 0.202028 7 1 0 -1.661308 -1.269220 1.210980 8 1 0 -1.555167 -2.096445 -0.413147 9 1 0 1.524048 -2.126817 -0.411746 10 1 0 1.644135 -1.302788 1.213887 11 1 0 0.615778 -0.018995 -1.431329 12 1 0 1.496232 1.397010 1.234947 13 1 0 1.633515 2.121404 -0.350765 14 1 0 -0.603429 0.013049 -1.432275 15 1 0 -1.533533 2.115498 -0.424678 16 1 0 -1.682437 1.303020 1.171982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2767625 3.7371152 2.2971062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7866087737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.414299022 A.U. after 17 cycles Convg = 0.3018D-08 -V/T = 2.0027 ********************************************************************** 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 -- -11.18191 -11.18126 -11.17923 -11.17707 -11.17351 Alpha occ. eigenvalues -- -11.17290 -1.10521 -1.01703 -0.92296 -0.88075 Alpha occ. eigenvalues -- -0.82278 -0.71352 -0.66145 -0.60750 -0.60111 Alpha occ. eigenvalues -- -0.56809 -0.53962 -0.53147 -0.50924 -0.48148 Alpha occ. eigenvalues -- -0.44198 -0.26638 -0.25687 Alpha virt. eigenvalues -- 0.09389 0.10854 0.24021 0.29426 0.29820 Alpha virt. eigenvalues -- 0.31681 0.34487 0.34811 0.35637 0.35840 Alpha virt. eigenvalues -- 0.36459 0.38957 0.48949 0.50298 0.54497 Alpha virt. eigenvalues -- 0.58105 0.62213 0.82775 0.86635 0.94922 Alpha virt. eigenvalues -- 0.97613 0.98673 1.02637 1.03617 1.04554 Alpha virt. eigenvalues -- 1.05277 1.05834 1.11602 1.15398 1.21291 Alpha virt. eigenvalues -- 1.22362 1.23589 1.25286 1.30558 1.31547 Alpha virt. eigenvalues -- 1.34375 1.35070 1.35873 1.36168 1.36993 Alpha virt. eigenvalues -- 1.42969 1.45082 1.57816 1.59881 1.67686 Alpha virt. eigenvalues -- 1.72757 1.77396 2.04111 2.10638 2.30648 Alpha virt. eigenvalues -- 2.94675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252624 0.466333 -0.071979 -0.003059 -0.052296 0.031798 2 C 0.466333 5.791114 0.473803 -0.052112 -0.468123 -0.052900 3 C -0.071979 0.473803 5.240621 0.046352 -0.050280 -0.002865 4 C -0.003059 -0.052112 0.046352 5.274186 0.455653 -0.072466 5 C -0.052296 -0.468123 -0.050280 0.455653 5.796065 0.466394 6 C 0.031798 -0.052900 -0.002865 -0.072466 0.466394 5.270609 7 H -0.000589 0.001050 0.000104 -0.000342 -0.052279 0.392420 8 H -0.000920 0.000533 -0.000019 0.002121 -0.050142 0.388723 9 H 0.388704 -0.049996 0.002060 -0.000022 0.000685 -0.000567 10 H 0.391657 -0.052360 0.000320 0.000107 0.001101 -0.000109 11 H -0.046961 0.414084 -0.048449 0.002276 -0.042697 0.003488 12 H 0.000060 -0.043534 0.386283 -0.002335 0.000948 0.000173 13 H 0.001620 -0.040618 0.383966 -0.000347 0.000411 -0.000022 14 H 0.002115 -0.046186 0.002121 -0.050017 0.420336 -0.046217 15 H -0.000015 0.000414 -0.001217 0.388301 -0.048701 0.002084 16 H 0.000097 0.001206 -0.000214 0.390885 -0.053585 -0.000315 7 8 9 10 11 12 1 C -0.000589 -0.000920 0.388704 0.391657 -0.046961 0.000060 2 C 0.001050 0.000533 -0.049996 -0.052360 0.414084 -0.043534 3 C 0.000104 -0.000019 0.002060 0.000320 -0.048449 0.386283 4 C -0.000342 0.002121 -0.000022 0.000107 0.002276 -0.002335 5 C -0.052279 -0.050142 0.000685 0.001101 -0.042697 0.000948 6 C 0.392420 0.388723 -0.000567 -0.000109 0.003488 0.000173 7 H 0.478377 -0.026589 -0.000001 -0.000134 -0.000110 -0.000017 8 H -0.026589 0.476809 -0.000090 0.000003 0.000157 0.000001 9 H -0.000001 -0.000090 0.471594 -0.026258 -0.001746 0.000010 10 H -0.000134 0.000003 -0.026258 0.473441 0.002176 0.001323 11 H -0.000110 0.000157 -0.001746 0.002176 0.506504 0.001973 12 H -0.000017 0.000001 0.000010 0.001323 0.001973 0.479280 13 H 0.000001 0.000000 -0.000049 -0.000002 -0.001589 -0.035178 14 H 0.002166 -0.001714 0.000149 -0.000099 -0.028115 -0.000104 15 H -0.000002 -0.000060 0.000000 0.000001 0.000177 0.000032 16 H 0.001849 0.000008 0.000001 -0.000013 -0.000114 -0.000198 13 14 15 16 1 C 0.001620 0.002115 -0.000015 0.000097 2 C -0.040618 -0.046186 0.000414 0.001206 3 C 0.383966 0.002121 -0.001217 -0.000214 4 C -0.000347 -0.050017 0.388301 0.390885 5 C 0.000411 0.420336 -0.048701 -0.053585 6 C -0.000022 -0.046217 0.002084 -0.000315 7 H 0.000001 0.002166 -0.000002 0.001849 8 H 0.000000 -0.001714 -0.000060 0.000008 9 H -0.000049 0.000149 0.000000 0.000001 10 H -0.000002 -0.000099 0.000001 -0.000013 11 H -0.001589 -0.028115 0.000177 -0.000114 12 H -0.035178 -0.000104 0.000032 -0.000198 13 H 0.476080 0.000084 -0.000115 0.000011 14 H 0.000084 0.515586 -0.002057 0.002425 15 H -0.000115 -0.002057 0.482036 -0.030460 16 H 0.000011 0.002425 -0.030460 0.487749 Mulliken atomic charges: 1 1 C -0.359190 2 C -0.342707 3 C -0.360608 4 C -0.379182 5 C -0.323489 6 C -0.380226 7 H 0.204096 8 H 0.211180 9 H 0.215525 10 H 0.208847 11 H 0.238944 12 H 0.211283 13 H 0.215748 14 H 0.229528 15 H 0.209581 16 H 0.200670 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065182 2 C -0.103764 3 C 0.066423 4 C 0.031070 5 C -0.093961 6 C 0.035050 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 609.3713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1449 Y= 0.0601 Z= -0.3592 Tot= 0.3919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0758 YY= -37.3736 ZZ= -37.1409 XY= 0.1542 XZ= -0.0091 YZ= 0.3125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2124 YY= 1.4898 ZZ= 1.7226 XY= 0.1542 XZ= -0.0091 YZ= 0.3125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2722 YYY= 0.6138 ZZZ= 0.3429 XYY= 1.4092 XXY= 0.4638 XXZ= 5.9701 XZZ= -0.0013 YZZ= -0.0005 YYZ= -2.7425 XYZ= 0.1843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.5253 YYYY= -340.0394 ZZZZ= -92.3598 XXXY= 0.3592 XXXZ= -1.3978 YYYX= 1.5809 YYYZ= 2.1527 ZZZX= 0.2078 ZZZY= 0.4960 XXYY= -103.8436 XXZZ= -78.4788 YYZZ= -72.6159 XXYZ= -0.0687 YYXZ= 0.9590 ZZXY= 0.0283 N-N= 2.257866087737D+02 E-N=-9.892091201943D+02 KE= 2.307939566937D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008169881 0.029069422 0.036997076 2 6 0.143818000 -0.042032522 0.050386383 3 6 0.006879859 -0.011437327 -0.018948905 4 6 -0.009774165 -0.000204647 -0.044988433 5 6 -0.142874908 -0.002863666 -0.026847646 6 6 -0.020176218 0.037093699 0.026507266 7 1 0.013329909 0.008032738 0.001397929 8 1 0.018286173 -0.004601495 0.012160246 9 1 -0.022854401 0.001779078 0.001801912 10 1 -0.010163284 0.011475712 -0.005045966 11 1 0.068700573 -0.023279765 0.024087154 12 1 0.000554708 -0.000629602 -0.021510484 13 1 -0.019738112 0.007639553 -0.021183900 14 1 -0.073535430 -0.003684807 -0.014876752 15 1 0.022555527 -0.007308478 0.000783197 16 1 0.016821890 0.000952107 -0.000719077 ------------------------------------------------------------------- Cartesian Forces: Max 0.143818000 RMS 0.037854621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093234981 RMS 0.034015343 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 --- 0.00736 0.01744 0.01836 0.01897 0.03202 Eigenvalues --- 0.03258 0.03847 0.03923 0.04968 0.04984 Eigenvalues --- 0.05034 0.05137 0.05247 0.05936 0.07120 Eigenvalues --- 0.07589 0.07647 0.07739 0.08136 0.08630 Eigenvalues --- 0.08792 0.10221 0.10327 0.12407 0.15938 Eigenvalues --- 0.15993 0.17512 0.21950 0.34340 0.34341 Eigenvalues --- 0.34341 0.34434 0.34442 0.34535 0.34536 Eigenvalues --- 0.34536 0.34597 0.34597 0.38131 0.40550 Eigenvalues --- 0.42044 0.426631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D14 D15 D26 D30 1 0.22968 0.22631 0.22126 0.22125 0.22094 D11 D12 D29 D24 D25 1 0.21938 0.21434 0.21252 0.20301 0.20038 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04474 0.04474 -0.01143 0.05247 2 R2 -0.53413 -0.53413 0.00328 0.01744 3 R3 0.00326 0.00326 0.02017 0.01836 4 R4 0.00330 0.00330 0.02571 0.01897 5 R5 -0.05470 -0.05470 0.06542 0.03202 6 R6 0.00000 0.00000 0.00981 0.03258 7 R7 0.53413 0.53413 0.06513 0.03847 8 R8 -0.00326 -0.00326 0.00073 0.03923 9 R9 -0.00330 -0.00330 0.00591 0.04968 10 R10 -0.04575 -0.04575 0.00461 0.04984 11 R11 -0.00378 -0.00378 -0.00513 0.05034 12 R12 -0.00278 -0.00278 -0.00573 0.05137 13 R13 0.05570 0.05570 0.00019 0.00736 14 R14 0.00000 0.00000 -0.00190 0.05936 15 R15 0.00330 0.00330 -0.00485 0.07120 16 R16 0.00326 0.00326 -0.00240 0.07589 17 A1 0.09973 0.09973 -0.00365 0.07647 18 A2 -0.04193 -0.04193 0.00529 0.07739 19 A3 -0.03243 -0.03243 -0.00373 0.08136 20 A4 0.09130 0.09130 0.00270 0.08630 21 A5 0.04277 0.04277 -0.00145 0.08792 22 A6 -0.06103 -0.06103 -0.02661 0.10221 23 A7 0.00751 0.00751 -0.07432 0.10327 24 A8 -0.01134 -0.01134 -0.00556 0.12407 25 A9 0.00359 0.00359 -0.00133 0.15938 26 A10 -0.09182 -0.09182 0.00033 0.15993 27 A11 0.06619 0.06619 -0.00146 0.17512 28 A12 0.08004 0.08004 0.05520 0.21950 29 A13 -0.09526 -0.09526 -0.00406 0.34340 30 A14 0.03916 0.03916 -0.00758 0.34341 31 A15 -0.07065 -0.07065 -0.00804 0.34341 32 A16 -0.10491 -0.10491 -0.00661 0.34434 33 A17 -0.01497 -0.01497 -0.00550 0.34442 34 A18 0.01151 0.01151 0.00433 0.34535 35 A19 0.02631 0.02631 -0.00976 0.34536 36 A20 0.02690 0.02690 -0.00263 0.34536 37 A21 0.01935 0.01935 -0.02076 0.34597 38 A22 0.01084 0.01084 -0.02038 0.34597 39 A23 -0.00142 -0.00142 -0.00079 0.38131 40 A24 -0.01100 -0.01100 -0.00537 0.40550 41 A25 0.11762 0.11762 -0.01269 0.42044 42 A26 0.04019 0.04019 -0.06949 0.42663 43 A27 0.08528 0.08528 0.000001000.00000 44 A28 -0.03645 -0.03645 0.000001000.00000 45 A29 -0.04783 -0.04783 0.000001000.00000 46 A30 -0.05973 -0.05973 0.000001000.00000 47 D1 0.04552 0.04552 0.000001000.00000 48 D2 0.05617 0.05617 0.000001000.00000 49 D3 0.20412 0.20412 0.000001000.00000 50 D4 0.21476 0.21476 0.000001000.00000 51 D5 -0.05460 -0.05460 0.000001000.00000 52 D6 -0.04395 -0.04395 0.000001000.00000 53 D7 0.00183 0.00183 0.000001000.00000 54 D8 -0.00740 -0.00740 0.000001000.00000 55 D9 -0.01867 -0.01867 0.000001000.00000 56 D10 0.02291 0.02291 0.000001000.00000 57 D11 0.01368 0.01368 0.000001000.00000 58 D12 0.00240 0.00240 0.000001000.00000 59 D13 0.00708 0.00708 0.000001000.00000 60 D14 -0.00215 -0.00215 0.000001000.00000 61 D15 -0.01342 -0.01342 0.000001000.00000 62 D16 0.04434 0.04434 0.000001000.00000 63 D17 -0.13532 -0.13532 0.000001000.00000 64 D18 0.05322 0.05322 0.000001000.00000 65 D19 0.03354 0.03354 0.000001000.00000 66 D20 -0.14612 -0.14612 0.000001000.00000 67 D21 0.04242 0.04242 0.000001000.00000 68 D22 0.00159 0.00159 0.000001000.00000 69 D23 0.00452 0.00452 0.000001000.00000 70 D24 -0.01740 -0.01740 0.000001000.00000 71 D25 -0.05393 -0.05393 0.000001000.00000 72 D26 -0.05099 -0.05099 0.000001000.00000 73 D27 -0.07292 -0.07292 0.000001000.00000 74 D28 0.05815 0.05815 0.000001000.00000 75 D29 0.06109 0.06109 0.000001000.00000 76 D30 0.03916 0.03916 0.000001000.00000 77 D31 -0.07197 -0.07197 0.000001000.00000 78 D32 -0.04986 -0.04986 0.000001000.00000 79 D33 -0.14508 -0.14508 0.000001000.00000 80 D34 -0.12297 -0.12297 0.000001000.00000 81 D35 -0.03291 -0.03291 0.000001000.00000 82 D36 -0.01079 -0.01079 0.000001000.00000 83 D37 -0.04194 -0.04194 0.000001000.00000 84 D38 0.06424 0.06424 0.000001000.00000 85 D39 -0.20189 -0.20189 0.000001000.00000 86 D40 -0.06399 -0.06399 0.000001000.00000 87 D41 0.04220 0.04220 0.000001000.00000 88 D42 -0.22394 -0.22394 0.000001000.00000 RFO step: Lambda0=5.485475840D-02 Lambda=-1.15816862D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.074 Iteration 1 RMS(Cart)= 0.03293439 RMS(Int)= 0.00161042 Iteration 2 RMS(Cart)= 0.00224058 RMS(Int)= 0.00048237 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00048237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67675 -0.07213 0.00000 0.01103 0.01098 2.68773 R2 4.65224 0.09323 0.00000 -0.16919 -0.16924 4.48299 R3 2.06434 -0.01344 0.00000 0.00008 0.00008 2.06442 R4 2.06759 -0.01398 0.00000 0.00005 0.00005 2.06764 R5 2.68229 -0.07382 0.00000 -0.02456 -0.02470 2.65758 R6 2.06333 -0.04077 0.00000 -0.00327 -0.00327 2.06007 R7 4.63509 0.09026 0.00000 0.21320 0.21326 4.84835 R8 2.06434 -0.01153 0.00000 -0.00209 -0.00209 2.06226 R9 2.06759 -0.01327 0.00000 -0.00225 -0.00225 2.06535 R10 2.68272 -0.06573 0.00000 -0.02077 -0.02064 2.66209 R11 2.06604 -0.01275 0.00000 -0.00237 -0.00237 2.06366 R12 2.06590 -0.01149 0.00000 -0.00191 -0.00191 2.06399 R13 2.68323 -0.07142 0.00000 0.01496 0.01502 2.69825 R14 2.06333 -0.04152 0.00000 -0.00333 -0.00333 2.06001 R15 2.06759 -0.01361 0.00000 0.00008 0.00008 2.06767 R16 2.06434 -0.01302 0.00000 0.00012 0.00012 2.06446 A1 1.41326 0.04091 0.00000 0.04315 0.04299 1.45625 A2 2.07700 -0.00449 0.00000 -0.01563 -0.01743 2.05957 A3 2.07317 -0.00957 0.00000 -0.01293 -0.01388 2.05929 A4 1.85750 0.01193 0.00000 0.03444 0.03508 1.89258 A5 1.96682 -0.05070 0.00000 0.00719 0.00722 1.97404 A6 1.97753 0.01236 0.00000 -0.02050 -0.02158 1.95594 A7 2.19418 0.05232 0.00000 0.00754 0.00739 2.20157 A8 2.05015 -0.02676 0.00000 -0.00658 -0.00651 2.04363 A9 2.03853 -0.02607 0.00000 -0.00115 -0.00110 2.03743 A10 1.41640 0.04251 0.00000 -0.02540 -0.02544 1.39096 A11 2.17138 -0.01229 0.00000 0.02172 0.02027 2.19165 A12 2.17291 -0.01157 0.00000 0.02690 0.02666 2.19958 A13 1.79612 -0.05040 0.00000 -0.04195 -0.04105 1.75507 A14 1.92400 0.00684 0.00000 0.01505 0.01527 1.93928 A15 1.85385 0.02050 0.00000 -0.02245 -0.02308 1.83077 A16 1.43046 0.03998 0.00000 -0.03012 -0.03014 1.40032 A17 1.88255 0.01231 0.00000 -0.00373 -0.00372 1.87882 A18 2.02585 -0.05222 0.00000 -0.00434 -0.00418 2.02167 A19 2.07741 -0.00657 0.00000 0.00863 0.00825 2.08565 A20 2.05956 -0.00960 0.00000 0.00810 0.00786 2.06742 A21 1.93038 0.01485 0.00000 0.00877 0.00860 1.93898 A22 2.18934 0.04773 0.00000 0.00805 0.00823 2.19757 A23 2.02806 -0.02268 0.00000 -0.00250 -0.00263 2.02543 A24 2.06253 -0.02655 0.00000 -0.00644 -0.00654 2.05598 A25 1.42687 0.04020 0.00000 0.04953 0.04952 1.47638 A26 1.96646 -0.05108 0.00000 0.00620 0.00635 1.97281 A27 1.85718 0.01321 0.00000 0.03245 0.03302 1.89020 A28 2.07151 -0.00871 0.00000 -0.01442 -0.01555 2.05596 A29 2.07229 -0.00498 0.00000 -0.01768 -0.01968 2.05261 A30 1.97626 0.01191 0.00000 -0.02009 -0.02120 1.95507 D1 1.88398 -0.06593 0.00000 0.00259 0.00236 1.88633 D2 -1.22910 -0.04304 0.00000 0.01115 0.01098 -1.21813 D3 -2.58674 -0.03041 0.00000 0.06535 0.06472 -2.52202 D4 0.58337 -0.00752 0.00000 0.07391 0.07334 0.65671 D5 -0.05336 -0.02924 0.00000 -0.02785 -0.02758 -0.08093 D6 3.11675 -0.00634 0.00000 -0.01930 -0.01896 3.09779 D7 0.00323 0.00045 0.00000 0.00059 0.00057 0.00380 D8 -2.05136 -0.00316 0.00000 -0.00371 -0.00353 -2.05488 D9 2.05620 0.00544 0.00000 -0.00544 -0.00480 2.05140 D10 -2.05119 -0.00478 0.00000 0.00696 0.00636 -2.04483 D11 2.17740 -0.00839 0.00000 0.00266 0.00227 2.17967 D12 0.00177 0.00021 0.00000 0.00093 0.00100 0.00277 D13 2.05431 0.00401 0.00000 0.00362 0.00336 2.05767 D14 -0.00028 0.00040 0.00000 -0.00068 -0.00073 -0.00102 D15 -2.17592 0.00901 0.00000 -0.00241 -0.00201 -2.17792 D16 -1.88121 0.06637 0.00000 0.02978 0.02981 -1.85140 D17 -0.14216 0.03417 0.00000 -0.03897 -0.03934 -0.18150 D18 2.50775 0.03024 0.00000 0.02680 0.02701 2.53477 D19 1.23204 0.04359 0.00000 0.02120 0.02114 1.25317 D20 2.97109 0.01140 0.00000 -0.04755 -0.04802 2.92307 D21 -0.66218 0.00746 0.00000 0.01821 0.01834 -0.64384 D22 -0.01047 -0.00159 0.00000 0.00030 0.00047 -0.01001 D23 -2.06980 -0.00641 0.00000 0.00001 0.00020 -2.06960 D24 2.03697 0.00190 0.00000 -0.00544 -0.00514 2.03182 D25 -2.16494 0.00195 0.00000 -0.01910 -0.01941 -2.18435 D26 2.05892 -0.00287 0.00000 -0.01939 -0.01968 2.03924 D27 -0.11750 0.00544 0.00000 -0.02484 -0.02502 -0.14252 D28 2.14694 0.00088 0.00000 0.02127 0.02111 2.16805 D29 0.08761 -0.00394 0.00000 0.02098 0.02085 0.10846 D30 -2.08881 0.00437 0.00000 0.01553 0.01550 -2.07331 D31 1.85495 -0.06584 0.00000 -0.03942 -0.03924 1.81571 D32 -1.19800 -0.04380 0.00000 -0.02698 -0.02680 -1.22481 D33 -2.57793 -0.03038 0.00000 -0.05975 -0.05979 -2.63773 D34 0.65230 -0.00835 0.00000 -0.04731 -0.04736 0.60494 D35 -0.15770 -0.02642 0.00000 -0.01955 -0.01943 -0.17713 D36 3.07253 -0.00439 0.00000 -0.00711 -0.00700 3.06554 D37 -1.84887 0.06681 0.00000 -0.00114 -0.00115 -1.85002 D38 0.09517 0.02934 0.00000 0.03139 0.03099 0.12616 D39 2.61491 0.03044 0.00000 -0.06453 -0.06395 2.55095 D40 1.20250 0.04466 0.00000 -0.01360 -0.01359 1.18891 D41 -3.13665 0.00719 0.00000 0.01893 0.01856 -3.11810 D42 -0.61691 0.00828 0.00000 -0.07699 -0.07639 -0.69330 Item Value Threshold Converged? Maximum Force 0.093235 0.000450 NO RMS Force 0.034015 0.000300 NO Maximum Displacement 0.133159 0.001800 NO RMS Displacement 0.034421 0.001200 NO Predicted change in Energy=-9.588624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643027 -1.218351 -2.085839 2 6 0 1.419246 -0.089830 -1.249626 3 6 0 1.321280 -0.103429 0.153224 4 6 0 -1.141698 0.244401 -0.475453 5 6 0 -0.569824 0.205194 -1.762271 6 6 0 -0.632148 -0.892452 -2.673342 7 1 0 -1.268968 -1.741329 -2.406767 8 1 0 -0.681411 -0.662645 -3.740225 9 1 0 2.254125 -1.080486 -2.980821 10 1 0 1.828510 -2.184115 -1.606196 11 1 0 1.277781 0.872528 -1.741827 12 1 0 1.244576 -0.996548 0.775630 13 1 0 1.669545 0.681286 0.829566 14 1 0 0.046986 1.060594 -2.038266 15 1 0 -1.458251 1.201974 -0.056638 16 1 0 -1.824778 -0.556798 -0.184914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422283 0.000000 3 C 2.521900 1.406333 0.000000 4 C 3.533791 2.696199 2.565634 0.000000 5 C 2.651016 2.075149 2.709362 1.408715 0.000000 6 C 2.372296 2.622858 3.525325 2.526419 1.427852 7 H 2.975940 3.360494 3.993201 2.772958 2.166364 8 H 2.906685 3.308165 4.413892 3.419551 2.162844 9 H 1.092446 2.162280 3.412781 4.423099 3.333545 10 H 1.094148 2.163485 2.771659 3.999800 3.388976 11 H 2.150238 1.090141 2.132042 2.802164 1.964535 12 H 2.897580 2.225828 1.091299 2.966389 3.343228 13 H 3.479786 2.231661 1.092934 3.130021 3.458187 14 H 2.782660 1.956662 2.789517 2.126388 1.090109 15 H 4.426461 3.372235 3.077972 1.092043 2.166115 16 H 4.009594 3.446065 3.196492 1.092214 2.154900 6 7 8 9 10 6 C 0.000000 7 H 1.094164 0.000000 8 H 1.092464 1.812980 0.000000 9 H 2.908689 3.630212 3.060826 0.000000 10 H 2.976916 3.229759 3.628864 1.813488 0.000000 11 H 2.762373 3.709492 3.191987 2.510501 3.108820 12 H 3.927892 4.123136 4.920758 3.890650 2.724774 13 H 4.477143 4.997777 5.311886 4.238469 3.764137 14 H 2.163084 3.117419 2.529185 3.216223 3.726747 15 H 3.451986 3.771202 4.201082 5.248066 4.966842 16 H 2.779802 2.578501 3.736137 4.972805 4.244375 11 12 13 14 15 11 H 0.000000 12 H 3.135624 0.000000 13 H 2.608087 1.731656 0.000000 14 H 1.279883 3.685657 3.316781 0.000000 15 H 3.230211 3.582100 3.292352 2.492504 0.000000 16 H 3.754041 3.246068 3.843477 3.091014 1.801132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211382 -1.255751 0.199142 2 6 0 1.033277 0.015306 -0.413706 3 6 0 1.273040 1.265351 0.184351 4 6 0 -1.292439 1.237940 0.191023 5 6 0 -1.041753 -0.004975 -0.422814 6 6 0 -1.160734 -1.285032 0.198521 7 1 0 -1.588639 -1.326043 1.204707 8 1 0 -1.493321 -2.120153 -0.422314 9 1 0 1.567242 -2.079985 -0.423306 10 1 0 1.640861 -1.285136 1.205047 11 1 0 0.643617 0.025369 -1.431778 12 1 0 1.473964 1.434248 1.243614 13 1 0 1.655907 2.156291 -0.319775 14 1 0 -0.636238 0.033626 -1.433955 15 1 0 -1.634103 2.078565 -0.416572 16 1 0 -1.765931 1.246187 1.175233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2829680 3.6797315 2.2759755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2173855247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.432754474 A.U. after 15 cycles Convg = 0.6285D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018139224 0.009306540 0.013693511 2 6 0.120668250 -0.017323586 0.080120333 3 6 0.031285545 -0.015285616 -0.029019227 4 6 -0.025676410 0.001670724 -0.071587544 5 6 -0.130423251 0.014256413 0.013351633 6 6 0.005646937 0.010793868 0.016376644 7 1 0.013552528 0.007556297 0.001924748 8 1 0.015934465 -0.002720446 0.011409101 9 1 -0.020142362 0.003066042 0.002542054 10 1 -0.011052385 0.011123504 -0.004680003 11 1 0.061652156 -0.020124485 0.019819311 12 1 0.001405168 -0.003842653 -0.022586876 13 1 -0.022698005 0.012407940 -0.021800617 14 1 -0.062803182 -0.004237470 -0.013569940 15 1 0.024667979 -0.007179629 0.003852861 16 1 0.016121791 0.000532559 0.000154012 ------------------------------------------------------------------- Cartesian Forces: Max 0.130423251 RMS 0.035417149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094929530 RMS 0.029959055 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 --- -0.10554 0.00673 0.01702 0.01735 0.01890 Eigenvalues --- 0.02936 0.03358 0.03715 0.04211 0.04787 Eigenvalues --- 0.04873 0.05051 0.05256 0.05856 0.06840 Eigenvalues --- 0.07371 0.07650 0.07699 0.08066 0.08433 Eigenvalues --- 0.08717 0.10308 0.10591 0.12344 0.15917 Eigenvalues --- 0.15985 0.17576 0.21613 0.34338 0.34341 Eigenvalues --- 0.34341 0.34432 0.34442 0.34486 0.34536 Eigenvalues --- 0.34536 0.34539 0.34597 0.36899 0.38181 Eigenvalues --- 0.40570 0.426201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D3 1 0.52580 -0.51675 -0.22333 0.21528 0.20254 D39 D20 D17 D33 D34 1 -0.20175 -0.16433 -0.15136 -0.14508 -0.12328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04120 0.04120 0.02333 -0.10554 2 R2 -0.51675 -0.51675 0.00119 0.00673 3 R3 0.00295 0.00295 0.00065 0.01702 4 R4 0.00299 0.00299 0.00219 0.01735 5 R5 -0.05593 -0.05593 -0.01559 0.01890 6 R6 -0.00067 -0.00067 -0.01148 0.02936 7 R7 0.52580 0.52580 0.01951 0.03358 8 R8 -0.00337 -0.00337 -0.04125 0.03715 9 R9 -0.00344 -0.00344 0.05556 0.04211 10 R10 -0.04426 -0.04426 -0.01919 0.04787 11 R11 -0.00390 -0.00390 0.01007 0.04873 12 R12 -0.00290 -0.00290 -0.02096 0.05051 13 R13 0.05453 0.05453 -0.00520 0.05256 14 R14 -0.00068 -0.00068 0.00394 0.05856 15 R15 0.00299 0.00299 -0.00037 0.06840 16 R16 0.00296 0.00296 -0.00214 0.07371 17 A1 0.09702 0.09702 -0.00820 0.07650 18 A2 -0.04979 -0.04979 0.01010 0.07699 19 A3 -0.03829 -0.03829 0.00039 0.08066 20 A4 0.10046 0.10046 0.00099 0.08433 21 A5 0.04932 0.04932 0.00274 0.08717 22 A6 -0.07457 -0.07457 -0.00164 0.10308 23 A7 0.00837 0.00837 -0.07316 0.10591 24 A8 -0.01180 -0.01180 -0.00720 0.12344 25 A9 0.00304 0.00304 -0.00036 0.15917 26 A10 -0.08700 -0.08700 0.00067 0.15985 27 A11 0.06342 0.06342 -0.00070 0.17576 28 A12 0.08352 0.08352 0.04254 0.21613 29 A13 -0.10314 -0.10314 0.00119 0.34338 30 A14 0.05172 0.05172 -0.00034 0.34341 31 A15 -0.08496 -0.08496 -0.01080 0.34341 32 A16 -0.10203 -0.10203 -0.00271 0.34432 33 A17 -0.01380 -0.01380 -0.00563 0.34442 34 A18 0.00832 0.00832 -0.02144 0.34486 35 A19 0.02380 0.02380 -0.00744 0.34536 36 A20 0.02537 0.02537 -0.00391 0.34536 37 A21 0.01889 0.01889 -0.00166 0.34539 38 A22 0.01428 0.01428 -0.00028 0.34597 39 A23 -0.00296 -0.00296 0.02724 0.36899 40 A24 -0.01306 -0.01306 -0.00303 0.38181 41 A25 0.11749 0.11749 -0.00561 0.40570 42 A26 0.04669 0.04669 -0.06507 0.42620 43 A27 0.09336 0.09336 0.000001000.00000 44 A28 -0.04342 -0.04342 0.000001000.00000 45 A29 -0.05755 -0.05755 0.000001000.00000 46 A30 -0.07298 -0.07298 0.000001000.00000 47 D1 0.04040 0.04040 0.000001000.00000 48 D2 0.05313 0.05313 0.000001000.00000 49 D3 0.20254 0.20254 0.000001000.00000 50 D4 0.21528 0.21528 0.000001000.00000 51 D5 -0.06315 -0.06315 0.000001000.00000 52 D6 -0.05041 -0.05041 0.000001000.00000 53 D7 0.00217 0.00217 0.000001000.00000 54 D8 -0.00654 -0.00654 0.000001000.00000 55 D9 -0.01457 -0.01457 0.000001000.00000 56 D10 0.01973 0.01973 0.000001000.00000 57 D11 0.01102 0.01102 0.000001000.00000 58 D12 0.00299 0.00299 0.000001000.00000 59 D13 0.00590 0.00590 0.000001000.00000 60 D14 -0.00281 -0.00281 0.000001000.00000 61 D15 -0.01084 -0.01084 0.000001000.00000 62 D16 0.04401 0.04401 0.000001000.00000 63 D17 -0.15136 -0.15136 0.000001000.00000 64 D18 0.03692 0.03692 0.000001000.00000 65 D19 0.03103 0.03103 0.000001000.00000 66 D20 -0.16433 -0.16433 0.000001000.00000 67 D21 0.02394 0.02394 0.000001000.00000 68 D22 0.00308 0.00308 0.000001000.00000 69 D23 0.00516 0.00516 0.000001000.00000 70 D24 -0.01475 -0.01475 0.000001000.00000 71 D25 -0.06243 -0.06243 0.000001000.00000 72 D26 -0.06035 -0.06035 0.000001000.00000 73 D27 -0.08026 -0.08026 0.000001000.00000 74 D28 0.06520 0.06520 0.000001000.00000 75 D29 0.06728 0.06728 0.000001000.00000 76 D30 0.04738 0.04738 0.000001000.00000 77 D31 -0.07349 -0.07349 0.000001000.00000 78 D32 -0.05169 -0.05169 0.000001000.00000 79 D33 -0.14508 -0.14508 0.000001000.00000 80 D34 -0.12328 -0.12328 0.000001000.00000 81 D35 -0.03163 -0.03163 0.000001000.00000 82 D36 -0.00983 -0.00983 0.000001000.00000 83 D37 -0.03920 -0.03920 0.000001000.00000 84 D38 0.07117 0.07117 0.000001000.00000 85 D39 -0.20175 -0.20175 0.000001000.00000 86 D40 -0.06078 -0.06078 0.000001000.00000 87 D41 0.04959 0.04959 0.000001000.00000 88 D42 -0.22333 -0.22333 0.000001000.00000 RFO step: Lambda0=4.926357194D-03 Lambda=-9.39237443D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.07212141 RMS(Int)= 0.00231222 Iteration 2 RMS(Cart)= 0.00308929 RMS(Int)= 0.00047518 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00047514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68773 -0.03854 0.00000 -0.02881 -0.02875 2.65898 R2 4.48299 0.05447 0.00000 0.19761 0.19759 4.68058 R3 2.06442 -0.01296 0.00000 -0.00876 -0.00876 2.05567 R4 2.06764 -0.01374 0.00000 -0.00928 -0.00928 2.05836 R5 2.65758 -0.09115 0.00000 -0.04059 -0.04076 2.61683 R6 2.06007 -0.03471 0.00000 -0.02255 -0.02255 2.03752 R7 4.84835 0.09493 0.00000 0.10807 0.10809 4.95644 R8 2.06226 -0.00984 0.00000 -0.00594 -0.00594 2.05631 R9 2.06535 -0.01181 0.00000 -0.00722 -0.00722 2.05813 R10 2.66209 -0.08379 0.00000 -0.03798 -0.03782 2.62427 R11 2.06366 -0.01197 0.00000 -0.00718 -0.00718 2.05648 R12 2.06399 -0.01043 0.00000 -0.00636 -0.00636 2.05763 R13 2.69825 -0.03853 0.00000 -0.03082 -0.03087 2.66738 R14 2.06001 -0.03543 0.00000 -0.02300 -0.02300 2.03700 R15 2.06767 -0.01328 0.00000 -0.00899 -0.00899 2.05868 R16 2.06446 -0.01243 0.00000 -0.00843 -0.00843 2.05603 A1 1.45625 0.04103 0.00000 0.04685 0.04631 1.50256 A2 2.05957 -0.00675 0.00000 0.00045 0.00040 2.05997 A3 2.05929 -0.00968 0.00000 -0.00593 -0.00483 2.05446 A4 1.89258 0.00822 0.00000 -0.00415 -0.00408 1.88850 A5 1.97404 -0.04499 0.00000 -0.06554 -0.06587 1.90816 A6 1.95594 0.01298 0.00000 0.02091 0.02002 1.97597 A7 2.20157 0.04138 0.00000 0.03011 0.02981 2.23137 A8 2.04363 -0.02009 0.00000 -0.01363 -0.01369 2.02994 A9 2.03743 -0.02188 0.00000 -0.01746 -0.01754 2.01989 A10 1.39096 0.02984 0.00000 0.06024 0.05966 1.45062 A11 2.19165 -0.01118 0.00000 -0.02287 -0.02257 2.16908 A12 2.19958 -0.00980 0.00000 -0.02434 -0.02482 2.17475 A13 1.75507 -0.04331 0.00000 -0.04357 -0.04278 1.71229 A14 1.93928 0.00680 0.00000 0.00166 0.00275 1.94203 A15 1.83077 0.02034 0.00000 0.03467 0.03422 1.86500 A16 1.40032 0.02784 0.00000 0.06175 0.06135 1.46167 A17 1.87882 0.01031 0.00000 0.01194 0.01216 1.89098 A18 2.02167 -0.04481 0.00000 -0.06304 -0.06324 1.95843 A19 2.08565 -0.00334 0.00000 -0.00631 -0.00740 2.07825 A20 2.06742 -0.00625 0.00000 -0.01166 -0.01008 2.05734 A21 1.93898 0.01292 0.00000 0.01105 0.01064 1.94961 A22 2.19757 0.03688 0.00000 0.02384 0.02426 2.22183 A23 2.02543 -0.01865 0.00000 -0.01308 -0.01344 2.01199 A24 2.05598 -0.01971 0.00000 -0.01313 -0.01352 2.04247 A25 1.47638 0.03890 0.00000 0.04187 0.04106 1.51745 A26 1.97281 -0.04449 0.00000 -0.06484 -0.06482 1.90799 A27 1.89020 0.00959 0.00000 -0.00174 -0.00185 1.88834 A28 2.05596 -0.00887 0.00000 -0.00610 -0.00517 2.05079 A29 2.05261 -0.00641 0.00000 0.00328 0.00328 2.05590 A30 1.95507 0.01210 0.00000 0.02006 0.01925 1.97432 D1 1.88633 -0.05546 0.00000 -0.10423 -0.10479 1.78154 D2 -1.21813 -0.03504 0.00000 -0.07074 -0.07103 -1.28916 D3 -2.52202 -0.02506 0.00000 -0.08449 -0.08486 -2.60688 D4 0.65671 -0.00464 0.00000 -0.05100 -0.05110 0.60561 D5 -0.08093 -0.02504 0.00000 -0.05390 -0.05403 -0.13496 D6 3.09779 -0.00462 0.00000 -0.02041 -0.02027 3.07752 D7 0.00380 -0.00009 0.00000 -0.00202 -0.00200 0.00180 D8 -2.05488 -0.00189 0.00000 -0.00573 -0.00488 -2.05976 D9 2.05140 0.00634 0.00000 0.01487 0.01501 2.06641 D10 -2.04483 -0.00628 0.00000 -0.01712 -0.01723 -2.06206 D11 2.17967 -0.00808 0.00000 -0.02082 -0.02011 2.15956 D12 0.00277 0.00015 0.00000 -0.00023 -0.00022 0.00255 D13 2.05767 0.00242 0.00000 0.00510 0.00420 2.06187 D14 -0.00102 0.00061 0.00000 0.00140 0.00132 0.00031 D15 -2.17792 0.00885 0.00000 0.02199 0.02121 -2.15671 D16 -1.85140 0.06154 0.00000 0.10121 0.10126 -1.75014 D17 -0.18150 0.03023 0.00000 0.09219 0.09188 -0.08963 D18 2.53477 0.03258 0.00000 0.05793 0.05856 2.59332 D19 1.25317 0.04121 0.00000 0.06789 0.06774 1.32091 D20 2.92307 0.00990 0.00000 0.05887 0.05835 2.98142 D21 -0.64384 0.01225 0.00000 0.02461 0.02503 -0.61881 D22 -0.01001 -0.00146 0.00000 -0.00257 -0.00263 -0.01264 D23 -2.06960 -0.00517 0.00000 -0.01223 -0.01302 -2.08262 D24 2.03182 0.00188 0.00000 0.00924 0.00809 2.03992 D25 -2.18435 0.00295 0.00000 0.01068 0.01153 -2.17282 D26 2.03924 -0.00076 0.00000 0.00102 0.00114 2.04039 D27 -0.14252 0.00629 0.00000 0.02249 0.02226 -0.12026 D28 2.16805 -0.00139 0.00000 -0.00789 -0.00723 2.16082 D29 0.10846 -0.00511 0.00000 -0.01756 -0.01762 0.09083 D30 -2.07331 0.00194 0.00000 0.00391 0.00350 -2.06981 D31 1.81571 -0.05832 0.00000 -0.09074 -0.09099 1.72472 D32 -1.22481 -0.03906 0.00000 -0.06130 -0.06138 -1.28619 D33 -2.63773 -0.03135 0.00000 -0.04352 -0.04382 -2.68155 D34 0.60494 -0.01209 0.00000 -0.01407 -0.01421 0.59073 D35 -0.17713 -0.02134 0.00000 -0.05023 -0.05036 -0.22749 D36 3.06554 -0.00208 0.00000 -0.02078 -0.02075 3.04479 D37 -1.85002 0.05570 0.00000 0.10436 0.10452 -1.74551 D38 0.12616 0.02475 0.00000 0.05220 0.05213 0.17829 D39 2.55095 0.02511 0.00000 0.08438 0.08459 2.63554 D40 1.18891 0.03626 0.00000 0.07451 0.07451 1.26342 D41 -3.11810 0.00532 0.00000 0.02234 0.02213 -3.09597 D42 -0.69330 0.00568 0.00000 0.05452 0.05458 -0.63872 Item Value Threshold Converged? Maximum Force 0.094930 0.000450 NO RMS Force 0.029959 0.000300 NO Maximum Displacement 0.386766 0.001800 NO RMS Displacement 0.072436 0.001200 NO Predicted change in Energy=-1.041576D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690141 -1.216411 -2.064613 2 6 0 1.530332 -0.105809 -1.215574 3 6 0 1.349671 -0.104925 0.157356 4 6 0 -1.166954 0.249003 -0.491176 5 6 0 -0.678162 0.222503 -1.790744 6 6 0 -0.682821 -0.870176 -2.684279 7 1 0 -1.261137 -1.748967 -2.401291 8 1 0 -0.727674 -0.654129 -3.749675 9 1 0 2.296491 -1.092822 -2.959265 10 1 0 1.802648 -2.195909 -1.601619 11 1 0 1.482449 0.858940 -1.694636 12 1 0 1.228020 -1.002696 0.760089 13 1 0 1.699314 0.679864 0.826705 14 1 0 -0.139247 1.104078 -2.097893 15 1 0 -1.499194 1.195989 -0.070338 16 1 0 -1.795880 -0.578542 -0.166811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407069 0.000000 3 C 2.507682 1.384766 0.000000 4 C 3.575771 2.815314 2.622834 0.000000 5 C 2.784661 2.305657 2.830973 1.388703 0.000000 6 C 2.476856 2.763946 3.576524 2.509313 1.411515 7 H 3.017782 3.449376 4.008225 2.765736 2.144603 8 H 3.000238 3.438156 4.458910 3.409755 2.146706 9 H 1.087813 2.145147 3.403783 4.459531 3.456021 10 H 1.089237 2.142826 2.769728 4.003650 3.469712 11 H 2.118278 1.078209 2.092018 2.973159 2.254447 12 H 2.870222 2.190672 1.088154 2.977971 3.411947 13 H 3.457697 2.194708 1.089115 3.184013 3.565474 14 H 2.955070 2.242723 2.960526 2.090186 1.077936 15 H 4.468631 3.490597 3.140104 1.088242 2.140459 16 H 4.020059 3.519526 3.197482 1.088849 2.127939 6 7 8 9 10 6 C 0.000000 7 H 1.089406 0.000000 8 H 1.088005 1.816974 0.000000 9 H 3.000248 3.660407 3.156386 0.000000 10 H 3.017827 3.197814 3.659749 1.817659 0.000000 11 H 2.942386 3.850689 3.375975 2.464007 3.072992 12 H 3.941135 4.092327 4.927901 3.870833 2.707696 13 H 4.517101 5.008338 5.349118 4.222868 3.765303 14 H 2.130024 3.080674 2.483127 3.391335 3.860979 15 H 3.430480 3.763347 4.189952 5.290726 4.975133 16 H 2.767959 2.578516 3.739477 4.980943 4.198090 11 12 13 14 15 11 H 0.000000 12 H 3.091294 0.000000 13 H 2.536979 1.748589 0.000000 14 H 1.688966 3.804731 3.480451 0.000000 15 H 3.412058 3.600211 3.361773 2.443130 0.000000 16 H 3.892049 3.191084 3.845392 3.050364 1.801747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244397 -1.262188 0.197424 2 6 0 1.150205 0.003506 -0.410023 3 6 0 1.319098 1.244328 0.181087 4 6 0 -1.303721 1.246431 0.189455 5 6 0 -1.155422 0.007850 -0.420809 6 6 0 -1.232450 -1.261869 0.190954 7 1 0 -1.595552 -1.304631 1.217178 8 1 0 -1.570687 -2.098304 -0.417098 9 1 0 1.585693 -2.096972 -0.410844 10 1 0 1.602251 -1.305349 1.225293 11 1 0 0.852325 0.015264 -1.446200 12 1 0 1.476078 1.399321 1.246645 13 1 0 1.713273 2.123142 -0.327327 14 1 0 -0.836496 0.037077 -1.450069 15 1 0 -1.647457 2.090926 -0.404636 16 1 0 -1.712069 1.271183 1.198530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3180449 3.3879233 2.1714310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3578292279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.504472248 A.U. after 14 cycles Convg = 0.4373D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014817291 0.007393895 0.015937499 2 6 0.061418212 -0.010458696 0.040268420 3 6 0.013472386 -0.017071894 -0.009438254 4 6 -0.021901734 -0.003281232 -0.044167228 5 6 -0.061984561 0.003380189 0.007428282 6 6 0.002073224 0.009378953 0.017872327 7 1 0.011217702 0.004721787 0.000052456 8 1 0.015963601 -0.003312737 0.008877991 9 1 -0.018915012 0.002238894 0.000072665 10 1 -0.008402520 0.007753945 -0.005234538 11 1 0.025628960 -0.005020143 0.005821488 12 1 0.002043474 -0.002342481 -0.017294902 13 1 -0.019915373 0.010771959 -0.018506098 14 1 -0.022042636 0.000427634 -0.008230701 15 1 0.022237492 -0.005253255 0.004127566 16 1 0.013924074 0.000673184 0.002413027 ------------------------------------------------------------------- Cartesian Forces: Max 0.061984561 RMS 0.019116741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049228746 RMS 0.013884396 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.11934 0.00617 0.01476 0.01755 0.01883 Eigenvalues --- 0.02576 0.03166 0.04246 0.04853 0.05123 Eigenvalues --- 0.05293 0.05586 0.05899 0.06389 0.07106 Eigenvalues --- 0.07585 0.07715 0.07901 0.08153 0.08241 Eigenvalues --- 0.08534 0.10315 0.12179 0.15725 0.15944 Eigenvalues --- 0.16303 0.17788 0.31417 0.34320 0.34339 Eigenvalues --- 0.34341 0.34426 0.34441 0.34521 0.34535 Eigenvalues --- 0.34536 0.34597 0.36405 0.38481 0.39401 Eigenvalues --- 0.40713 0.506441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D4 D3 1 0.56643 -0.49060 -0.21537 0.20771 0.18827 D39 D33 D20 D34 A25 1 -0.18623 -0.15795 -0.14784 -0.12856 0.12838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03670 0.03670 0.01731 -0.11934 2 R2 -0.49060 -0.49060 -0.00403 0.00617 3 R3 0.00114 0.00114 0.01540 0.01476 4 R4 0.00106 0.00106 0.00145 0.01755 5 R5 -0.06501 -0.06501 0.00274 0.01883 6 R6 -0.00560 -0.00560 0.01737 0.02576 7 R7 0.56643 0.56643 0.00481 0.03166 8 R8 -0.00476 -0.00476 0.00325 0.04246 9 R9 -0.00511 -0.00511 0.01154 0.04853 10 R10 -0.05517 -0.05517 -0.00472 0.05123 11 R11 -0.00558 -0.00558 -0.00260 0.05293 12 R12 -0.00437 -0.00437 -0.00063 0.05586 13 R13 0.04879 0.04879 -0.00012 0.05899 14 R14 -0.00571 -0.00571 0.00278 0.06389 15 R15 0.00113 0.00113 0.00105 0.07106 16 R16 0.00122 0.00122 0.00499 0.07585 17 A1 0.10903 0.10903 -0.00526 0.07715 18 A2 -0.05336 -0.05336 -0.00639 0.07901 19 A3 -0.03732 -0.03732 0.00269 0.08153 20 A4 0.10147 0.10147 -0.00485 0.08241 21 A5 0.03501 0.03501 0.00626 0.08534 22 A6 -0.06560 -0.06560 0.00015 0.10315 23 A7 0.01296 0.01296 0.00010 0.12179 24 A8 -0.01426 -0.01426 0.01212 0.15725 25 A9 0.00022 0.00022 0.00224 0.15944 26 A10 -0.07881 -0.07881 0.01521 0.16303 27 A11 0.06145 0.06145 -0.00026 0.17788 28 A12 0.07998 0.07998 0.00592 0.31417 29 A13 -0.11466 -0.11466 -0.00949 0.34320 30 A14 0.04750 0.04750 0.00013 0.34339 31 A15 -0.07370 -0.07370 0.00000 0.34341 32 A16 -0.09199 -0.09199 -0.00530 0.34426 33 A17 -0.01309 -0.01309 -0.00177 0.34441 34 A18 -0.00353 -0.00353 -0.00642 0.34521 35 A19 0.02710 0.02710 0.00058 0.34535 36 A20 0.02086 0.02086 0.00007 0.34536 37 A21 0.02195 0.02195 0.00000 0.34597 38 A22 0.01436 0.01436 -0.00361 0.36405 39 A23 -0.00369 -0.00369 0.00018 0.38481 40 A24 -0.01366 -0.01366 -0.00629 0.39401 41 A25 0.12838 0.12838 0.00192 0.40713 42 A26 0.03139 0.03139 -0.05095 0.50644 43 A27 0.09560 0.09560 0.000001000.00000 44 A28 -0.04174 -0.04174 0.000001000.00000 45 A29 -0.06011 -0.06011 0.000001000.00000 46 A30 -0.06438 -0.06438 0.000001000.00000 47 D1 0.01978 0.01978 0.000001000.00000 48 D2 0.03923 0.03923 0.000001000.00000 49 D3 0.18827 0.18827 0.000001000.00000 50 D4 0.20771 0.20771 0.000001000.00000 51 D5 -0.07381 -0.07381 0.000001000.00000 52 D6 -0.05437 -0.05437 0.000001000.00000 53 D7 0.00134 0.00134 0.000001000.00000 54 D8 -0.00546 -0.00546 0.000001000.00000 55 D9 -0.00697 -0.00697 0.000001000.00000 56 D10 0.01101 0.01101 0.000001000.00000 57 D11 0.00421 0.00421 0.000001000.00000 58 D12 0.00269 0.00269 0.000001000.00000 59 D13 0.00477 0.00477 0.000001000.00000 60 D14 -0.00203 -0.00203 0.000001000.00000 61 D15 -0.00355 -0.00355 0.000001000.00000 62 D16 0.06771 0.06771 0.000001000.00000 63 D17 -0.12798 -0.12798 0.000001000.00000 64 D18 0.05327 0.05327 0.000001000.00000 65 D19 0.04785 0.04785 0.000001000.00000 66 D20 -0.14784 -0.14784 0.000001000.00000 67 D21 0.03341 0.03341 0.000001000.00000 68 D22 0.00153 0.00153 0.000001000.00000 69 D23 0.00292 0.00292 0.000001000.00000 70 D24 -0.01330 -0.01330 0.000001000.00000 71 D25 -0.05921 -0.05921 0.000001000.00000 72 D26 -0.05782 -0.05782 0.000001000.00000 73 D27 -0.07403 -0.07403 0.000001000.00000 74 D28 0.06297 0.06297 0.000001000.00000 75 D29 0.06436 0.06436 0.000001000.00000 76 D30 0.04815 0.04815 0.000001000.00000 77 D31 -0.09414 -0.09414 0.000001000.00000 78 D32 -0.06476 -0.06476 0.000001000.00000 79 D33 -0.15795 -0.15795 0.000001000.00000 80 D34 -0.12856 -0.12856 0.000001000.00000 81 D35 -0.04371 -0.04371 0.000001000.00000 82 D36 -0.01432 -0.01432 0.000001000.00000 83 D37 -0.01581 -0.01581 0.000001000.00000 84 D38 0.08291 0.08291 0.000001000.00000 85 D39 -0.18623 -0.18623 0.000001000.00000 86 D40 -0.04495 -0.04495 0.000001000.00000 87 D41 0.05377 0.05377 0.000001000.00000 88 D42 -0.21537 -0.21537 0.000001000.00000 RFO step: Lambda0=2.460627484D-03 Lambda=-2.47699217D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.07325030 RMS(Int)= 0.00412526 Iteration 2 RMS(Cart)= 0.00404079 RMS(Int)= 0.00163194 Iteration 3 RMS(Cart)= 0.00001797 RMS(Int)= 0.00163188 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00163188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65898 -0.02553 0.00000 -0.01012 -0.00951 2.64946 R2 4.68058 0.00941 0.00000 -0.08686 -0.08724 4.59334 R3 2.05567 -0.01035 0.00000 -0.01541 -0.01541 2.04026 R4 2.05836 -0.01007 0.00000 -0.01428 -0.01428 2.04408 R5 2.61683 -0.04923 0.00000 -0.04078 -0.04035 2.57648 R6 2.03752 -0.00822 0.00000 0.01270 0.01270 2.05022 R7 4.95644 0.03324 0.00000 -0.05967 -0.05929 4.89715 R8 2.05631 -0.00788 0.00000 -0.01013 -0.01013 2.04619 R9 2.05813 -0.01000 0.00000 -0.01410 -0.01410 2.04403 R10 2.62427 -0.04303 0.00000 -0.03667 -0.03716 2.58711 R11 2.05648 -0.00976 0.00000 -0.01371 -0.01371 2.04276 R12 2.05763 -0.00784 0.00000 -0.01004 -0.01004 2.04759 R13 2.66738 -0.02604 0.00000 -0.01803 -0.01863 2.64874 R14 2.03700 -0.00833 0.00000 0.01305 0.01305 2.05005 R15 2.05868 -0.00975 0.00000 -0.01380 -0.01380 2.04488 R16 2.05603 -0.01001 0.00000 -0.01492 -0.01492 2.04111 A1 1.50256 0.01605 0.00000 0.04799 0.05210 1.55466 A2 2.05997 -0.00156 0.00000 0.01921 0.01937 2.07934 A3 2.05446 -0.00180 0.00000 0.02054 0.02006 2.07452 A4 1.88850 -0.00149 0.00000 -0.09178 -0.09451 1.79398 A5 1.90816 -0.02077 0.00000 -0.06406 -0.06629 1.84188 A6 1.97597 0.00715 0.00000 0.03212 0.02581 2.00178 A7 2.23137 0.00332 0.00000 -0.06295 -0.06430 2.16707 A8 2.02994 -0.00273 0.00000 0.02781 0.02777 2.05772 A9 2.01989 -0.00128 0.00000 0.03177 0.03166 2.05155 A10 1.45062 0.01133 0.00000 0.03594 0.03975 1.49037 A11 2.16908 -0.00687 0.00000 -0.04742 -0.04866 2.12042 A12 2.17475 -0.00507 0.00000 -0.03558 -0.03599 2.13877 A13 1.71229 -0.01764 0.00000 0.01839 0.01922 1.73151 A14 1.94203 -0.00188 0.00000 -0.07692 -0.07913 1.86289 A15 1.86500 0.01370 0.00000 0.08449 0.08581 1.95080 A16 1.46167 0.00906 0.00000 0.02976 0.03274 1.49441 A17 1.89098 -0.00036 0.00000 -0.06449 -0.06658 1.82440 A18 1.95843 -0.02214 0.00000 -0.06133 -0.06272 1.89571 A19 2.07825 0.00028 0.00000 0.01865 0.01783 2.09609 A20 2.05734 -0.00010 0.00000 0.02454 0.02437 2.08171 A21 1.94961 0.00819 0.00000 0.02248 0.01793 1.96754 A22 2.22183 0.00211 0.00000 -0.06213 -0.06222 2.15961 A23 2.01199 0.00110 0.00000 0.03879 0.03822 2.05020 A24 2.04247 -0.00439 0.00000 0.01797 0.01752 2.05998 A25 1.51745 0.01569 0.00000 0.02941 0.03156 1.54901 A26 1.90799 -0.02058 0.00000 -0.05767 -0.05891 1.84908 A27 1.88834 -0.00123 0.00000 -0.08947 -0.09097 1.79738 A28 2.05079 -0.00195 0.00000 0.01498 0.01436 2.06515 A29 2.05590 -0.00101 0.00000 0.03256 0.03178 2.08767 A30 1.97432 0.00682 0.00000 0.03218 0.02602 2.00035 D1 1.78154 -0.02538 0.00000 -0.09262 -0.09161 1.68993 D2 -1.28916 -0.01284 0.00000 -0.03382 -0.03368 -1.32284 D3 -2.60688 -0.01859 0.00000 -0.16915 -0.16863 -2.77551 D4 0.60561 -0.00605 0.00000 -0.11035 -0.11070 0.49491 D5 -0.13496 -0.01015 0.00000 -0.04788 -0.04735 -0.18231 D6 3.07752 0.00239 0.00000 0.01091 0.01059 3.08811 D7 0.00180 -0.00037 0.00000 -0.01591 -0.01559 -0.01378 D8 -2.05976 -0.00147 0.00000 -0.03544 -0.03386 -2.09361 D9 2.06641 0.00382 0.00000 0.01829 0.01677 2.08319 D10 -2.06206 -0.00398 0.00000 -0.04328 -0.04115 -2.10321 D11 2.15956 -0.00507 0.00000 -0.06281 -0.05942 2.10014 D12 0.00255 0.00022 0.00000 -0.00908 -0.00879 -0.00624 D13 2.06187 0.00124 0.00000 0.01630 0.01478 2.07665 D14 0.00031 0.00014 0.00000 -0.00323 -0.00349 -0.00318 D15 -2.15671 0.00543 0.00000 0.05050 0.04714 -2.10957 D16 -1.75014 0.02868 0.00000 0.11594 0.11512 -1.63502 D17 -0.08963 0.01535 0.00000 0.16527 0.16475 0.07513 D18 2.59332 0.02383 0.00000 0.18996 0.18850 2.78182 D19 1.32091 0.01616 0.00000 0.05732 0.05726 1.37817 D20 2.98142 0.00282 0.00000 0.10666 0.10689 3.08832 D21 -0.61881 0.01130 0.00000 0.13135 0.13064 -0.48818 D22 -0.01264 -0.00057 0.00000 -0.00674 -0.00721 -0.01985 D23 -2.08262 -0.00373 0.00000 -0.03227 -0.03129 -2.11391 D24 2.03992 0.00099 0.00000 0.02635 0.02508 2.06499 D25 -2.17282 0.00446 0.00000 0.03887 0.03785 -2.13497 D26 2.04039 0.00130 0.00000 0.01334 0.01377 2.05416 D27 -0.12026 0.00603 0.00000 0.07197 0.07013 -0.05013 D28 2.16082 -0.00186 0.00000 -0.04050 -0.04026 2.12056 D29 0.09083 -0.00502 0.00000 -0.06603 -0.06434 0.02649 D30 -2.06981 -0.00030 0.00000 -0.00740 -0.00797 -2.07779 D31 1.72472 -0.02711 0.00000 -0.06736 -0.06668 1.65804 D32 -1.28619 -0.01560 0.00000 -0.01900 -0.01847 -1.30466 D33 -2.68155 -0.02254 0.00000 -0.12379 -0.12375 -2.80530 D34 0.59073 -0.01103 0.00000 -0.07543 -0.07554 0.51519 D35 -0.22749 -0.00674 0.00000 -0.01569 -0.01536 -0.24285 D36 3.04479 0.00477 0.00000 0.03267 0.03285 3.07764 D37 -1.74551 0.02483 0.00000 0.08012 0.07939 -1.66611 D38 0.17829 0.00960 0.00000 0.03240 0.03150 0.20979 D39 2.63554 0.01789 0.00000 0.16196 0.16211 2.79764 D40 1.26342 0.01351 0.00000 0.03224 0.03223 1.29565 D41 -3.09597 -0.00172 0.00000 -0.01548 -0.01566 -3.11163 D42 -0.63872 0.00657 0.00000 0.11408 0.11494 -0.52378 Item Value Threshold Converged? Maximum Force 0.049229 0.000450 NO RMS Force 0.013884 0.000300 NO Maximum Displacement 0.244601 0.001800 NO RMS Displacement 0.074517 0.001200 NO Predicted change in Energy=-3.408512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648653 -1.202890 -2.025441 2 6 0 1.574086 -0.068536 -1.204838 3 6 0 1.329782 -0.108194 0.135924 4 6 0 -1.155137 0.227022 -0.518656 5 6 0 -0.700883 0.265962 -1.809551 6 6 0 -0.671362 -0.849061 -2.658369 7 1 0 -1.202213 -1.741124 -2.352804 8 1 0 -0.612004 -0.704832 -3.727156 9 1 0 2.167054 -1.135200 -2.970077 10 1 0 1.676983 -2.180549 -1.563468 11 1 0 1.597706 0.905580 -1.681921 12 1 0 1.243707 -1.047514 0.667634 13 1 0 1.589742 0.705848 0.799047 14 1 0 -0.190914 1.166965 -2.133598 15 1 0 -1.446493 1.140110 -0.018749 16 1 0 -1.720711 -0.633595 -0.181740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402036 0.000000 3 C 2.443673 1.363415 0.000000 4 C 3.489453 2.829639 2.591460 0.000000 5 C 2.779290 2.377615 2.836982 1.369041 0.000000 6 C 2.430691 2.786396 3.515897 2.443432 1.401655 7 H 2.919640 3.438490 3.907842 2.690709 2.138889 8 H 2.873059 3.397933 4.364619 3.384940 2.151174 9 H 1.079657 2.146031 3.376834 4.347650 3.396341 10 H 1.081683 2.144714 2.702432 3.861208 3.420558 11 H 2.136877 1.084927 2.098590 3.064600 2.389334 12 H 2.727778 2.138621 1.082796 2.964148 3.412198 13 H 3.409470 2.148366 1.081654 3.082203 3.499322 14 H 3.001985 2.346121 3.014843 2.102678 1.084842 15 H 4.369941 3.462879 3.047932 1.080984 2.127685 16 H 3.882776 3.495957 3.111667 1.083536 2.121090 6 7 8 9 10 6 C 0.000000 7 H 1.082104 0.000000 8 H 1.080108 1.819641 0.000000 9 H 2.869780 3.478524 2.912310 0.000000 10 H 2.913140 3.017600 3.478325 1.819745 0.000000 11 H 3.029997 3.910840 3.414562 2.479573 3.089418 12 H 3.843067 3.947995 4.782810 3.754090 2.539549 13 H 4.414075 4.869995 5.227258 4.234270 3.731002 14 H 2.137890 3.086707 2.494066 3.399951 3.875556 15 H 3.394882 3.716046 4.225218 5.190866 4.813422 16 H 2.698379 2.491783 3.715412 4.810525 3.980774 11 12 13 14 15 11 H 0.000000 12 H 3.075760 0.000000 13 H 2.489008 1.792007 0.000000 14 H 1.863195 3.848240 3.461759 0.000000 15 H 3.476823 3.534684 3.174287 2.459632 0.000000 16 H 3.953669 3.111357 3.703398 3.064645 1.802163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183070 -1.252609 0.212839 2 6 0 1.192617 -0.012458 -0.441103 3 6 0 1.329612 1.186588 0.193267 4 6 0 -1.261299 1.237638 0.208831 5 6 0 -1.184343 0.041934 -0.453470 6 6 0 -1.246977 -1.205610 0.182414 7 1 0 -1.557927 -1.238811 1.218347 8 1 0 -1.499509 -2.085123 -0.391447 9 1 0 1.411879 -2.145299 -0.349664 10 1 0 1.458911 -1.293913 1.257944 11 1 0 0.962666 0.004198 -1.501250 12 1 0 1.510479 1.245112 1.259245 13 1 0 1.655714 2.081832 -0.318759 14 1 0 -0.899471 0.066983 -1.499942 15 1 0 -1.518031 2.139591 -0.328845 16 1 0 -1.600795 1.252527 1.237699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4360159 3.4097175 2.2342400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1093304349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.542198759 A.U. after 13 cycles Convg = 0.9291D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021650012 0.011021237 -0.000690208 2 6 0.045865385 -0.012479661 0.022464822 3 6 0.013025030 -0.006506535 -0.002161494 4 6 -0.019066136 0.005650731 -0.023149961 5 6 -0.045640159 -0.000641264 0.001222218 6 6 0.018272307 0.004446237 0.009892206 7 1 0.006442626 0.003058434 0.000125920 8 1 0.009014649 -0.001114692 0.005618635 9 1 -0.010459046 0.001602727 0.000026385 10 1 -0.004485967 0.005161126 -0.002253124 11 1 0.015898631 -0.009692475 0.005761978 12 1 -0.001036943 0.001719052 -0.008225922 13 1 -0.015568318 0.004962032 -0.009494795 14 1 -0.018613602 -0.004588110 -0.003643191 15 1 0.017214533 -0.002462523 0.003787550 16 1 0.010787024 -0.000136316 0.000718983 ------------------------------------------------------------------- Cartesian Forces: Max 0.045865385 RMS 0.013686298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023697812 RMS 0.009655475 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 --- -0.13032 0.00662 0.01452 0.01729 0.01882 Eigenvalues --- 0.01943 0.03409 0.04378 0.04864 0.05512 Eigenvalues --- 0.05555 0.05893 0.06037 0.06897 0.07078 Eigenvalues --- 0.07386 0.07721 0.07833 0.08019 0.08264 Eigenvalues --- 0.08425 0.10092 0.12417 0.15630 0.15815 Eigenvalues --- 0.16448 0.17523 0.31312 0.34321 0.34339 Eigenvalues --- 0.34341 0.34429 0.34439 0.34523 0.34536 Eigenvalues --- 0.34538 0.34597 0.36487 0.38579 0.39365 Eigenvalues --- 0.40558 0.500801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D42 D33 1 0.55875 -0.51577 0.22124 -0.20853 -0.19016 D39 D34 D3 A25 A1 1 -0.16957 -0.14987 0.14720 0.14120 0.13403 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03789 0.03789 0.02865 -0.13032 2 R2 -0.51577 -0.51577 0.00018 0.00662 3 R3 -0.00203 -0.00203 -0.01873 0.01452 4 R4 -0.00186 -0.00186 0.00086 0.01729 5 R5 -0.07574 -0.07574 -0.00282 0.01882 6 R6 -0.00278 -0.00278 -0.00281 0.01943 7 R7 0.55875 0.55875 -0.00209 0.03409 8 R8 -0.00692 -0.00692 0.00376 0.04378 9 R9 -0.00811 -0.00811 0.01034 0.04864 10 R10 -0.06119 -0.06119 0.00044 0.05512 11 R11 -0.00851 -0.00851 0.00169 0.05555 12 R12 -0.00650 -0.00650 -0.00048 0.05893 13 R13 0.04316 0.04316 -0.00050 0.06037 14 R14 -0.00281 -0.00281 0.00116 0.06897 15 R15 -0.00169 -0.00169 -0.00098 0.07078 16 R16 -0.00185 -0.00185 0.00356 0.07386 17 A1 0.13403 0.13403 0.00333 0.07721 18 A2 -0.04866 -0.04866 0.00012 0.07833 19 A3 -0.02822 -0.02822 0.00119 0.08019 20 A4 0.08601 0.08601 0.00114 0.08264 21 A5 0.02192 0.02192 0.00275 0.08425 22 A6 -0.05075 -0.05075 -0.00044 0.10092 23 A7 -0.00225 -0.00225 -0.00004 0.12417 24 A8 -0.01487 -0.01487 0.00610 0.15630 25 A9 0.00915 0.00915 0.00213 0.15815 26 A10 -0.05147 -0.05147 0.00981 0.16448 27 A11 0.05414 0.05414 0.00002 0.17523 28 A12 0.06909 0.06909 0.00628 0.31312 29 A13 -0.06539 -0.06539 -0.00523 0.34321 30 A14 0.03552 0.03552 -0.00007 0.34339 31 A15 -0.08410 -0.08410 0.00004 0.34341 32 A16 -0.08746 -0.08746 -0.00302 0.34429 33 A17 -0.02347 -0.02347 -0.00064 0.34439 34 A18 -0.01814 -0.01814 -0.00350 0.34523 35 A19 0.02641 0.02641 -0.00013 0.34536 36 A20 0.02301 0.02301 -0.00123 0.34538 37 A21 0.02207 0.02207 -0.00002 0.34597 38 A22 -0.00481 -0.00481 -0.00318 0.36487 39 A23 0.00745 0.00745 0.00025 0.38579 40 A24 -0.00861 -0.00861 0.00280 0.39365 41 A25 0.14120 0.14120 -0.00020 0.40558 42 A26 0.02633 0.02633 -0.03266 0.50080 43 A27 0.07805 0.07805 0.000001000.00000 44 A28 -0.03709 -0.03709 0.000001000.00000 45 A29 -0.04327 -0.04327 0.000001000.00000 46 A30 -0.05047 -0.05047 0.000001000.00000 47 D1 -0.02233 -0.02233 0.000001000.00000 48 D2 0.05171 0.05171 0.000001000.00000 49 D3 0.14720 0.14720 0.000001000.00000 50 D4 0.22124 0.22124 0.000001000.00000 51 D5 -0.11991 -0.11991 0.000001000.00000 52 D6 -0.04587 -0.04587 0.000001000.00000 53 D7 -0.00751 -0.00751 0.000001000.00000 54 D8 -0.01664 -0.01664 0.000001000.00000 55 D9 -0.00783 -0.00783 0.000001000.00000 56 D10 -0.00066 -0.00066 0.000001000.00000 57 D11 -0.00979 -0.00979 0.000001000.00000 58 D12 -0.00097 -0.00097 0.000001000.00000 59 D13 0.00768 0.00768 0.000001000.00000 60 D14 -0.00145 -0.00145 0.000001000.00000 61 D15 0.00737 0.00737 0.000001000.00000 62 D16 0.12616 0.12616 0.000001000.00000 63 D17 0.01846 0.01846 0.000001000.00000 64 D18 0.10932 0.10932 0.000001000.00000 65 D19 0.05073 0.05073 0.000001000.00000 66 D20 -0.05697 -0.05697 0.000001000.00000 67 D21 0.03389 0.03389 0.000001000.00000 68 D22 -0.00380 -0.00380 0.000001000.00000 69 D23 -0.00739 -0.00739 0.000001000.00000 70 D24 -0.01132 -0.01132 0.000001000.00000 71 D25 -0.05115 -0.05115 0.000001000.00000 72 D26 -0.05474 -0.05474 0.000001000.00000 73 D27 -0.05866 -0.05866 0.000001000.00000 74 D28 0.05637 0.05637 0.000001000.00000 75 D29 0.05278 0.05278 0.000001000.00000 76 D30 0.04886 0.04886 0.000001000.00000 77 D31 -0.11419 -0.11419 0.000001000.00000 78 D32 -0.07390 -0.07390 0.000001000.00000 79 D33 -0.19016 -0.19016 0.000001000.00000 80 D34 -0.14987 -0.14987 0.000001000.00000 81 D35 -0.04632 -0.04632 0.000001000.00000 82 D36 -0.00603 -0.00603 0.000001000.00000 83 D37 -0.00253 -0.00253 0.000001000.00000 84 D38 0.10101 0.10101 0.000001000.00000 85 D39 -0.16957 -0.16957 0.000001000.00000 86 D40 -0.04150 -0.04150 0.000001000.00000 87 D41 0.06204 0.06204 0.000001000.00000 88 D42 -0.20853 -0.20853 0.000001000.00000 RFO step: Lambda0=6.021057201D-03 Lambda=-1.70769748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.06206429 RMS(Int)= 0.00231540 Iteration 2 RMS(Cart)= 0.00230980 RMS(Int)= 0.00107859 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00107858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64946 -0.01477 0.00000 -0.00476 -0.00452 2.64495 R2 4.59334 -0.00109 0.00000 -0.05332 -0.05352 4.53982 R3 2.04026 -0.00494 0.00000 -0.00452 -0.00452 2.03574 R4 2.04408 -0.00574 0.00000 -0.00677 -0.00677 2.03731 R5 2.57648 -0.02125 0.00000 0.01141 0.01153 2.58801 R6 2.05022 -0.01089 0.00000 -0.00627 -0.00627 2.04395 R7 4.89715 0.02370 0.00000 -0.19949 -0.19929 4.69786 R8 2.04619 -0.00545 0.00000 -0.00637 -0.00637 2.03981 R9 2.04403 -0.00583 0.00000 -0.00582 -0.00582 2.03821 R10 2.58711 -0.02198 0.00000 -0.00170 -0.00182 2.58529 R11 2.04276 -0.00497 0.00000 -0.00343 -0.00343 2.03934 R12 2.04759 -0.00530 0.00000 -0.00609 -0.00609 2.04150 R13 2.64874 -0.01365 0.00000 -0.00706 -0.00731 2.64144 R14 2.05005 -0.01147 0.00000 -0.00756 -0.00756 2.04249 R15 2.04488 -0.00565 0.00000 -0.00680 -0.00680 2.03808 R16 2.04111 -0.00521 0.00000 -0.00570 -0.00570 2.03541 A1 1.55466 0.01411 0.00000 0.03074 0.03238 1.58704 A2 2.07934 -0.00100 0.00000 0.02371 0.02328 2.10262 A3 2.07452 -0.00185 0.00000 0.00387 0.00315 2.07767 A4 1.79398 -0.00018 0.00000 -0.07583 -0.07663 1.71735 A5 1.84188 -0.01656 0.00000 -0.06264 -0.06369 1.77819 A6 2.00178 0.00403 0.00000 0.02919 0.02424 2.02602 A7 2.16707 0.00744 0.00000 -0.02424 -0.02511 2.14196 A8 2.05772 -0.00578 0.00000 0.00334 0.00307 2.06079 A9 2.05155 -0.00277 0.00000 0.01438 0.01392 2.06547 A10 1.49037 0.00945 0.00000 0.05436 0.05551 1.54588 A11 2.12042 -0.00283 0.00000 -0.02348 -0.02414 2.09628 A12 2.13877 -0.00205 0.00000 -0.02587 -0.02500 2.11377 A13 1.73151 -0.01460 0.00000 -0.00063 0.00010 1.73161 A14 1.86289 -0.00194 0.00000 -0.06856 -0.06909 1.79380 A15 1.95080 0.00707 0.00000 0.05124 0.05112 2.00193 A16 1.49441 0.00887 0.00000 0.05618 0.05687 1.55128 A17 1.82440 -0.00076 0.00000 -0.03961 -0.04091 1.78349 A18 1.89571 -0.01891 0.00000 -0.06701 -0.06758 1.82813 A19 2.09609 0.00051 0.00000 0.01292 0.01324 2.10932 A20 2.08171 -0.00090 0.00000 0.00021 0.00134 2.08305 A21 1.96754 0.00597 0.00000 0.01465 0.01201 1.97955 A22 2.15961 0.00764 0.00000 -0.01545 -0.01551 2.14410 A23 2.05020 -0.00275 0.00000 0.00861 0.00801 2.05821 A24 2.05998 -0.00625 0.00000 -0.00078 -0.00123 2.05875 A25 1.54901 0.01412 0.00000 0.02099 0.02183 1.57084 A26 1.84908 -0.01606 0.00000 -0.05790 -0.05858 1.79050 A27 1.79738 -0.00073 0.00000 -0.07652 -0.07690 1.72048 A28 2.06515 -0.00179 0.00000 0.01093 0.01011 2.07526 A29 2.08767 -0.00102 0.00000 0.02065 0.01964 2.10731 A30 2.00035 0.00399 0.00000 0.02891 0.02396 2.02430 D1 1.68993 -0.02068 0.00000 -0.09416 -0.09416 1.59578 D2 -1.32284 -0.01003 0.00000 -0.03429 -0.03469 -1.35753 D3 -2.77551 -0.01295 0.00000 -0.16100 -0.16112 -2.93663 D4 0.49491 -0.00231 0.00000 -0.10113 -0.10166 0.39325 D5 -0.18231 -0.00938 0.00000 -0.04016 -0.03979 -0.22210 D6 3.08811 0.00126 0.00000 0.01970 0.01967 3.10778 D7 -0.01378 -0.00005 0.00000 0.00171 0.00178 -0.01200 D8 -2.09361 -0.00046 0.00000 -0.00857 -0.00731 -2.10092 D9 2.08319 0.00241 0.00000 0.02003 0.01887 2.10205 D10 -2.10321 -0.00255 0.00000 -0.02208 -0.02067 -2.12389 D11 2.10014 -0.00297 0.00000 -0.03236 -0.02976 2.07038 D12 -0.00624 -0.00009 0.00000 -0.00375 -0.00359 -0.00983 D13 2.07665 0.00008 0.00000 0.00653 0.00523 2.08189 D14 -0.00318 -0.00033 0.00000 -0.00376 -0.00386 -0.00703 D15 -2.10957 0.00254 0.00000 0.02485 0.02232 -2.08724 D16 -1.63502 0.02203 0.00000 0.07432 0.07391 -1.56110 D17 0.07513 0.01063 0.00000 0.10649 0.10611 0.18124 D18 2.78182 0.01849 0.00000 0.12392 0.12364 2.90546 D19 1.37817 0.01121 0.00000 0.01391 0.01355 1.39172 D20 3.08832 -0.00019 0.00000 0.04607 0.04575 3.13406 D21 -0.48818 0.00767 0.00000 0.06351 0.06328 -0.42490 D22 -0.01985 0.00023 0.00000 0.01048 0.01068 -0.00917 D23 -2.11391 -0.00251 0.00000 -0.01480 -0.01359 -2.12750 D24 2.06499 0.00039 0.00000 0.02315 0.02231 2.08730 D25 -2.13497 0.00183 0.00000 0.02661 0.02642 -2.10854 D26 2.05416 -0.00091 0.00000 0.00133 0.00216 2.05631 D27 -0.05013 0.00199 0.00000 0.03929 0.03805 -0.01208 D28 2.12056 0.00079 0.00000 -0.00669 -0.00702 2.11354 D29 0.02649 -0.00196 0.00000 -0.03197 -0.03129 -0.00479 D30 -2.07779 0.00094 0.00000 0.00598 0.00461 -2.07318 D31 1.65804 -0.02271 0.00000 -0.06864 -0.06842 1.58962 D32 -1.30466 -0.01300 0.00000 -0.01829 -0.01802 -1.32268 D33 -2.80530 -0.01843 0.00000 -0.08111 -0.08098 -2.88628 D34 0.51519 -0.00871 0.00000 -0.03076 -0.03059 0.48460 D35 -0.24285 -0.00585 0.00000 -0.02330 -0.02322 -0.26607 D36 3.07764 0.00387 0.00000 0.02706 0.02717 3.10481 D37 -1.66611 0.01925 0.00000 0.07800 0.07802 -1.58809 D38 0.20979 0.00847 0.00000 0.02500 0.02454 0.23433 D39 2.79764 0.01201 0.00000 0.15180 0.15225 2.94989 D40 1.29565 0.00983 0.00000 0.02826 0.02850 1.32415 D41 -3.11163 -0.00095 0.00000 -0.02474 -0.02499 -3.13662 D42 -0.52378 0.00259 0.00000 0.10206 0.10272 -0.42105 Item Value Threshold Converged? Maximum Force 0.023698 0.000450 NO RMS Force 0.009655 0.000300 NO Maximum Displacement 0.241139 0.001800 NO RMS Displacement 0.062375 0.001200 NO Predicted change in Energy=-1.987292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631292 -1.189502 -2.021029 2 6 0 1.601962 -0.055684 -1.200903 3 6 0 1.271978 -0.110862 0.127117 4 6 0 -1.106413 0.224852 -0.513787 5 6 0 -0.717082 0.284185 -1.823952 6 6 0 -0.661091 -0.842013 -2.650000 7 1 0 -1.135577 -1.753265 -2.321884 8 1 0 -0.522070 -0.738672 -3.713070 9 1 0 2.072610 -1.142437 -3.002622 10 1 0 1.591008 -2.165924 -1.565755 11 1 0 1.675368 0.915240 -1.671858 12 1 0 1.184053 -1.065069 0.624017 13 1 0 1.462137 0.723424 0.783722 14 1 0 -0.240526 1.190523 -2.169874 15 1 0 -1.363984 1.121781 0.028233 16 1 0 -1.615669 -0.656586 -0.152119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399647 0.000000 3 C 2.430453 1.369515 0.000000 4 C 3.430336 2.808224 2.486002 0.000000 5 C 2.779470 2.425215 2.814088 1.368076 0.000000 6 C 2.402367 2.799929 3.461750 2.428975 1.397788 7 H 2.839701 3.410645 3.806759 2.680115 2.138756 8 H 2.775466 3.359906 4.284832 3.391939 2.157089 9 H 1.077266 2.156092 3.391228 4.262625 3.347671 10 H 1.078099 2.141577 2.681581 3.754800 3.375941 11 H 2.133964 1.081610 2.109957 3.091290 2.478948 12 H 2.685475 2.126932 1.079422 2.864390 3.380437 13 H 3.399195 2.136656 1.078575 2.920540 3.426645 14 H 3.031563 2.426252 3.042604 2.103546 1.080841 15 H 4.302694 3.419654 2.911611 1.079171 2.133223 16 H 3.784122 3.437176 2.951998 1.080314 2.118380 6 7 8 9 10 6 C 0.000000 7 H 1.078508 0.000000 8 H 1.077090 1.827892 0.000000 9 H 2.772673 3.336013 2.720317 0.000000 10 H 2.828476 2.859420 3.333633 1.828675 0.000000 11 H 3.082814 3.929996 3.425012 2.482493 3.084145 12 H 3.764771 3.812169 4.672014 3.734706 2.484471 13 H 4.330028 4.746251 5.127957 4.265034 3.726256 14 H 2.130398 3.080603 2.486466 3.389214 3.871074 15 H 3.394625 3.720365 4.262330 5.111061 4.699125 16 H 2.680487 2.478119 3.725999 4.686665 3.815658 11 12 13 14 15 11 H 0.000000 12 H 3.071491 0.000000 13 H 2.472273 1.817015 0.000000 14 H 1.998612 3.863023 3.441072 0.000000 15 H 3.488643 3.410244 2.952357 2.469526 0.000000 16 H 3.951097 2.933887 3.500446 3.061726 1.805121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154269 -1.253567 0.211882 2 6 0 1.218487 -0.025173 -0.455902 3 6 0 1.286782 1.173257 0.203396 4 6 0 -1.198240 1.243003 0.205374 5 6 0 -1.205546 0.050071 -0.464322 6 6 0 -1.247013 -1.185421 0.188097 7 1 0 -1.493339 -1.212632 1.237745 8 1 0 -1.428006 -2.093112 -0.362778 9 1 0 1.290810 -2.176204 -0.327190 10 1 0 1.364961 -1.286404 1.268683 11 1 0 1.035548 -0.015111 -1.521881 12 1 0 1.461184 1.196203 1.268389 13 1 0 1.550478 2.080904 -0.316185 14 1 0 -0.961678 0.059152 -1.517253 15 1 0 -1.400565 2.168814 -0.310910 16 1 0 -1.471831 1.265363 1.250231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4403805 3.5068773 2.2875029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3430871173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.560362962 A.U. after 13 cycles Convg = 0.6167D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018428758 0.018237231 0.002088439 2 6 0.038141710 -0.023658243 0.012924751 3 6 0.005560427 0.000744453 -0.007386956 4 6 -0.010479932 0.005058028 -0.009137624 5 6 -0.038532698 -0.010231132 -0.009014433 6 6 0.018447843 0.010924227 0.012588265 7 1 0.003310910 0.002161763 -0.000764829 8 1 0.004031621 -0.000026495 0.004359828 9 1 -0.005454852 0.001144886 0.001906441 10 1 -0.001729812 0.002972762 -0.001984443 11 1 0.010803450 -0.006840245 0.004791005 12 1 -0.001797413 0.002768483 -0.003457365 13 1 -0.010645014 0.000965767 -0.005160016 14 1 -0.014169573 -0.002234494 -0.002952450 15 1 0.013201289 -0.001831257 0.001021734 16 1 0.007740801 -0.000155733 0.000177652 ------------------------------------------------------------------- Cartesian Forces: Max 0.038532698 RMS 0.011508307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020058615 RMS 0.007900262 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 --- -0.17366 0.00653 0.01339 0.01787 0.01945 Eigenvalues --- 0.02300 0.03541 0.04524 0.05328 0.05588 Eigenvalues --- 0.05756 0.05952 0.06536 0.07004 0.07536 Eigenvalues --- 0.07576 0.07757 0.07968 0.08042 0.08264 Eigenvalues --- 0.08478 0.09807 0.12778 0.15543 0.15692 Eigenvalues --- 0.16608 0.17633 0.31631 0.34324 0.34341 Eigenvalues --- 0.34342 0.34428 0.34441 0.34526 0.34536 Eigenvalues --- 0.34539 0.34599 0.38546 0.39409 0.39756 Eigenvalues --- 0.40541 0.513121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D33 1 0.63341 -0.50177 -0.17977 -0.17906 0.17066 D34 R10 D18 R5 A1 1 0.15232 0.14682 -0.14548 0.14469 -0.13180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03847 -0.17906 -0.01122 -0.17366 2 R2 -0.54530 0.63341 0.00068 0.00653 3 R3 -0.00329 -0.00020 -0.02907 0.01339 4 R4 -0.00362 0.00336 -0.00184 0.01787 5 R5 -0.07431 0.14469 -0.00147 0.01945 6 R6 -0.00438 -0.01190 -0.00760 0.02300 7 R7 0.53406 -0.50177 0.00016 0.03541 8 R8 -0.00872 -0.00060 -0.00095 0.04524 9 R9 -0.00986 0.00089 0.01359 0.05328 10 R10 -0.06616 0.14682 -0.00150 0.05588 11 R11 -0.00972 0.00333 0.00262 0.05756 12 R12 -0.00822 0.00274 0.00109 0.05952 13 R13 0.04196 -0.17977 -0.00067 0.06536 14 R14 -0.00471 -0.01040 -0.00116 0.07004 15 R15 -0.00345 0.00257 0.00212 0.07536 16 R16 -0.00336 -0.00018 0.00356 0.07576 17 A1 0.14743 -0.13180 0.00411 0.07757 18 A2 -0.03505 0.02105 -0.00020 0.07968 19 A3 -0.02074 0.02448 -0.00148 0.08042 20 A4 0.06332 0.00780 -0.00252 0.08264 21 A5 0.00520 -0.00856 0.00130 0.08478 22 A6 -0.03435 0.01024 -0.00108 0.09807 23 A7 -0.01241 0.04345 -0.00059 0.12778 24 A8 -0.01623 -0.02124 0.00626 0.15543 25 A9 0.01476 -0.01879 0.00508 0.15692 26 A10 -0.04030 0.08926 -0.01825 0.16608 27 A11 0.05039 -0.02641 -0.00089 0.17633 28 A12 0.06067 -0.03527 0.01121 0.31631 29 A13 -0.07006 0.04912 -0.00657 0.34324 30 A14 0.01417 -0.00431 0.00014 0.34341 31 A15 -0.06901 0.00653 -0.00048 0.34342 32 A16 -0.07359 0.09785 -0.00427 0.34428 33 A17 -0.03413 0.03288 -0.00058 0.34441 34 A18 -0.03518 0.00349 -0.00520 0.34526 35 A19 0.02923 -0.03230 0.00014 0.34536 36 A20 0.02037 -0.03067 -0.00103 0.34539 37 A21 0.02189 -0.00557 -0.00041 0.34599 38 A22 -0.01178 0.04347 -0.00020 0.38546 39 A23 0.01017 -0.01475 0.00419 0.39409 40 A24 -0.00880 -0.02442 0.01276 0.39756 41 A25 0.15046 -0.11593 -0.00180 0.40541 42 A26 0.00943 -0.01955 -0.05845 0.51312 43 A27 0.05762 0.00965 0.000001000.00000 44 A28 -0.02616 0.02865 0.000001000.00000 45 A29 -0.03015 0.01234 0.000001000.00000 46 A30 -0.03412 0.01150 0.000001000.00000 47 D1 -0.04049 -0.02645 0.000001000.00000 48 D2 0.04435 -0.04542 0.000001000.00000 49 D3 0.11767 -0.09395 0.000001000.00000 50 D4 0.20251 -0.11292 0.000001000.00000 51 D5 -0.12827 0.05561 0.000001000.00000 52 D6 -0.04343 0.03664 0.000001000.00000 53 D7 -0.00568 0.00663 0.000001000.00000 54 D8 -0.01854 0.00934 0.000001000.00000 55 D9 -0.00453 -0.00039 0.000001000.00000 56 D10 -0.00369 0.00837 0.000001000.00000 57 D11 -0.01655 0.01108 0.000001000.00000 58 D12 -0.00254 0.00135 0.000001000.00000 59 D13 0.01085 -0.00257 0.000001000.00000 60 D14 -0.00202 0.00014 0.000001000.00000 61 D15 0.01199 -0.00959 0.000001000.00000 62 D16 0.14694 -0.10000 0.000001000.00000 63 D17 0.04603 0.00706 0.000001000.00000 64 D18 0.14749 -0.14548 0.000001000.00000 65 D19 0.05871 -0.08121 0.000001000.00000 66 D20 -0.04220 0.02585 0.000001000.00000 67 D21 0.05925 -0.12669 0.000001000.00000 68 D22 -0.00221 0.00258 0.000001000.00000 69 D23 -0.01083 0.00865 0.000001000.00000 70 D24 -0.00711 -0.00026 0.000001000.00000 71 D25 -0.04177 0.01069 0.000001000.00000 72 D26 -0.05039 0.01676 0.000001000.00000 73 D27 -0.04667 0.00785 0.000001000.00000 74 D28 0.05181 -0.01186 0.000001000.00000 75 D29 0.04320 -0.00580 0.000001000.00000 76 D30 0.04691 -0.01471 0.000001000.00000 77 D31 -0.13477 0.07648 0.000001000.00000 78 D32 -0.08064 0.05813 0.000001000.00000 79 D33 -0.21601 0.17066 0.000001000.00000 80 D34 -0.16188 0.15232 0.000001000.00000 81 D35 -0.05433 0.02009 0.000001000.00000 82 D36 -0.00020 0.00175 0.000001000.00000 83 D37 0.01605 0.03606 0.000001000.00000 84 D38 0.10896 -0.04846 0.000001000.00000 85 D39 -0.13895 0.09350 0.000001000.00000 86 D40 -0.03575 0.05561 0.000001000.00000 87 D41 0.05716 -0.02891 0.000001000.00000 88 D42 -0.19075 0.11305 0.000001000.00000 RFO step: Lambda0=7.222394152D-04 Lambda=-3.18913188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06720977 RMS(Int)= 0.00271477 Iteration 2 RMS(Cart)= 0.00330519 RMS(Int)= 0.00097211 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00097207 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64495 -0.02006 0.00000 -0.03464 -0.03448 2.61047 R2 4.53982 0.00224 0.00000 -0.06230 -0.06222 4.47760 R3 2.03574 -0.00392 0.00000 -0.00869 -0.00869 2.02705 R4 2.03731 -0.00347 0.00000 -0.00649 -0.00649 2.03082 R5 2.58801 -0.01412 0.00000 0.00135 0.00151 2.58951 R6 2.04395 -0.00749 0.00000 -0.00239 -0.00239 2.04155 R7 4.69786 0.01495 0.00000 -0.19377 -0.19386 4.50400 R8 2.03981 -0.00389 0.00000 -0.00848 -0.00848 2.03133 R9 2.03821 -0.00427 0.00000 -0.00906 -0.00906 2.02915 R10 2.58529 -0.01129 0.00000 0.00301 0.00284 2.58813 R11 2.03934 -0.00416 0.00000 -0.00874 -0.00874 2.03060 R12 2.04150 -0.00346 0.00000 -0.00681 -0.00681 2.03468 R13 2.64144 -0.01878 0.00000 -0.03340 -0.03356 2.60788 R14 2.04249 -0.00718 0.00000 -0.00058 -0.00058 2.04191 R15 2.03808 -0.00352 0.00000 -0.00694 -0.00694 2.03115 R16 2.03541 -0.00379 0.00000 -0.00844 -0.00844 2.02697 A1 1.58704 0.01095 0.00000 0.04502 0.04717 1.63421 A2 2.10262 -0.00105 0.00000 0.00699 0.00712 2.10974 A3 2.07767 -0.00073 0.00000 0.00422 0.00449 2.08216 A4 1.71735 0.00210 0.00000 -0.03953 -0.04078 1.67657 A5 1.77819 -0.01331 0.00000 -0.06739 -0.06826 1.70993 A6 2.02602 0.00173 0.00000 0.01383 0.01131 2.03734 A7 2.14196 0.00610 0.00000 -0.02961 -0.03078 2.11118 A8 2.06079 -0.00436 0.00000 0.00520 0.00399 2.06478 A9 2.06547 -0.00315 0.00000 0.00968 0.00832 2.07379 A10 1.54588 0.00977 0.00000 0.07623 0.07779 1.62367 A11 2.09628 -0.00121 0.00000 -0.01193 -0.01167 2.08462 A12 2.11377 -0.00066 0.00000 -0.01004 -0.00888 2.10488 A13 1.73161 -0.01319 0.00000 -0.03193 -0.03198 1.69963 A14 1.79380 -0.00092 0.00000 -0.05894 -0.05983 1.73398 A15 2.00193 0.00332 0.00000 0.02587 0.02448 2.02641 A16 1.55128 0.00789 0.00000 0.06762 0.06862 1.61990 A17 1.78349 0.00001 0.00000 -0.04105 -0.04239 1.74111 A18 1.82813 -0.01575 0.00000 -0.08777 -0.08831 1.73982 A19 2.10932 -0.00045 0.00000 0.00493 0.00528 2.11460 A20 2.08305 -0.00030 0.00000 0.00151 0.00300 2.08606 A21 1.97955 0.00429 0.00000 0.02204 0.01863 1.99818 A22 2.14410 0.00583 0.00000 -0.02563 -0.02619 2.11791 A23 2.05821 -0.00243 0.00000 0.01204 0.01100 2.06921 A24 2.05875 -0.00494 0.00000 -0.00074 -0.00155 2.05720 A25 1.57084 0.01147 0.00000 0.04616 0.04784 1.61868 A26 1.79050 -0.01332 0.00000 -0.06531 -0.06614 1.72436 A27 1.72048 0.00169 0.00000 -0.04130 -0.04223 1.67825 A28 2.07526 -0.00064 0.00000 0.00710 0.00761 2.08287 A29 2.10731 -0.00137 0.00000 0.00243 0.00251 2.10982 A30 2.02430 0.00189 0.00000 0.01476 0.01223 2.03653 D1 1.59578 -0.01804 0.00000 -0.12103 -0.12056 1.47521 D2 -1.35753 -0.00888 0.00000 -0.03052 -0.03067 -1.38820 D3 -2.93663 -0.00914 0.00000 -0.13923 -0.13860 -3.07523 D4 0.39325 0.00002 0.00000 -0.04872 -0.04870 0.34454 D5 -0.22210 -0.00888 0.00000 -0.06985 -0.06973 -0.29183 D6 3.10778 0.00028 0.00000 0.02066 0.02017 3.12795 D7 -0.01200 0.00027 0.00000 0.00327 0.00340 -0.00861 D8 -2.10092 -0.00032 0.00000 -0.00762 -0.00648 -2.10741 D9 2.10205 0.00105 0.00000 0.01010 0.00937 2.11142 D10 -2.12389 -0.00088 0.00000 -0.00778 -0.00694 -2.13082 D11 2.07038 -0.00147 0.00000 -0.01867 -0.01682 2.05356 D12 -0.00983 -0.00010 0.00000 -0.00095 -0.00096 -0.01079 D13 2.08189 0.00041 0.00000 0.00954 0.00856 2.09045 D14 -0.00703 -0.00018 0.00000 -0.00135 -0.00131 -0.00835 D15 -2.08724 0.00119 0.00000 0.01637 0.01454 -2.07270 D16 -1.56110 0.01835 0.00000 0.09898 0.09831 -1.46279 D17 0.18124 0.00868 0.00000 0.10563 0.10532 0.28656 D18 2.90546 0.01350 0.00000 0.12253 0.12201 3.02747 D19 1.39172 0.00905 0.00000 0.00776 0.00749 1.39921 D20 3.13406 -0.00062 0.00000 0.01441 0.01450 -3.13462 D21 -0.42490 0.00420 0.00000 0.03132 0.03119 -0.39371 D22 -0.00917 -0.00020 0.00000 0.00535 0.00580 -0.00337 D23 -2.12750 -0.00164 0.00000 -0.01156 -0.01009 -2.13759 D24 2.08730 -0.00025 0.00000 0.01532 0.01400 2.10130 D25 -2.10854 0.00021 0.00000 0.00635 0.00712 -2.10143 D26 2.05631 -0.00123 0.00000 -0.01056 -0.00877 2.04754 D27 -0.01208 0.00015 0.00000 0.01632 0.01532 0.00325 D28 2.11354 0.00147 0.00000 0.00763 0.00701 2.12055 D29 -0.00479 0.00003 0.00000 -0.00928 -0.00888 -0.01367 D30 -2.07318 0.00142 0.00000 0.01759 0.01522 -2.05796 D31 1.58962 -0.01940 0.00000 -0.10344 -0.10298 1.48664 D32 -1.32268 -0.01086 0.00000 -0.03046 -0.03007 -1.35275 D33 -2.88628 -0.01464 0.00000 -0.10968 -0.10943 -2.99571 D34 0.48460 -0.00610 0.00000 -0.03670 -0.03652 0.44808 D35 -0.26607 -0.00572 0.00000 -0.04141 -0.04131 -0.30738 D36 3.10481 0.00282 0.00000 0.03157 0.03159 3.13640 D37 -1.58809 0.01734 0.00000 0.10895 0.10860 -1.47949 D38 0.23433 0.00846 0.00000 0.06110 0.06099 0.29532 D39 2.94989 0.00857 0.00000 0.12907 0.12862 3.07852 D40 1.32415 0.00911 0.00000 0.03753 0.03776 1.36191 D41 -3.13662 0.00022 0.00000 -0.01032 -0.00985 3.13671 D42 -0.42105 0.00034 0.00000 0.05765 0.05778 -0.36327 Item Value Threshold Converged? Maximum Force 0.020059 0.000450 NO RMS Force 0.007900 0.000300 NO Maximum Displacement 0.238668 0.001800 NO RMS Displacement 0.067665 0.001200 NO Predicted change in Energy=-1.779704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614649 -1.172873 -2.010273 2 6 0 1.652764 -0.057281 -1.196470 3 6 0 1.217253 -0.116264 0.101454 4 6 0 -1.060639 0.218825 -0.514660 5 6 0 -0.758157 0.301975 -1.847829 6 6 0 -0.646193 -0.829115 -2.630505 7 1 0 -1.056722 -1.757256 -2.276538 8 1 0 -0.465889 -0.753245 -3.685141 9 1 0 2.011383 -1.141484 -3.006382 10 1 0 1.501107 -2.144603 -1.565582 11 1 0 1.780299 0.910426 -1.659525 12 1 0 1.093078 -1.073701 0.574085 13 1 0 1.345152 0.722490 0.759587 14 1 0 -0.332996 1.221092 -2.224681 15 1 0 -1.277720 1.099067 0.062141 16 1 0 -1.489372 -0.688060 -0.123446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381402 0.000000 3 C 2.394522 1.370312 0.000000 4 C 3.366132 2.811344 2.383416 0.000000 5 C 2.798531 2.523069 2.806577 1.369580 0.000000 6 C 2.369443 2.817337 3.382925 2.397237 1.380030 7 H 2.747476 3.376059 3.676773 2.647475 2.124468 8 H 2.703684 3.341637 4.192495 3.369065 2.138838 9 H 1.072668 2.140067 3.367545 4.182874 3.331092 10 H 1.074664 2.125125 2.640785 3.640436 3.342108 11 H 2.119103 1.080343 2.114747 3.140056 2.617141 12 H 2.638329 2.116890 1.074936 2.737606 3.344433 13 H 3.367068 2.128104 1.073781 2.768612 3.376293 14 H 3.093599 2.575791 3.098822 2.111440 1.080535 15 H 4.221660 3.392489 2.775512 1.074547 2.133843 16 H 3.664710 3.379686 2.775491 1.076709 2.118571 6 7 8 9 10 6 C 0.000000 7 H 1.074836 0.000000 8 H 1.072624 1.827918 0.000000 9 H 2.702141 3.213272 2.597752 0.000000 10 H 2.734130 2.682906 3.208968 1.828260 0.000000 11 H 3.139532 3.942831 3.451996 2.465311 3.069198 12 H 3.654351 3.635236 4.546876 3.696975 2.427240 13 H 4.226778 4.597411 5.021281 4.254501 3.694720 14 H 2.113323 3.065457 2.459393 3.418908 3.889248 15 H 3.371507 3.698221 4.258199 5.025346 4.570860 16 H 2.648809 2.442574 3.706405 4.557652 3.625498 11 12 13 14 15 11 H 0.000000 12 H 3.065623 0.000000 13 H 2.465111 1.823254 0.000000 14 H 2.209508 3.890097 3.459861 0.000000 15 H 3.514427 3.256332 2.740018 2.477287 0.000000 16 H 3.950372 2.702650 3.286932 3.065495 1.809161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159704 -1.215132 0.211702 2 6 0 1.268004 -0.015747 -0.465070 3 6 0 1.212292 1.178800 0.204039 4 6 0 -1.170867 1.213689 0.201297 5 6 0 -1.254745 0.023855 -0.471761 6 6 0 -1.209470 -1.183230 0.195607 7 1 0 -1.381396 -1.205322 1.256373 8 1 0 -1.333396 -2.108952 -0.331844 9 1 0 1.263889 -2.149761 -0.304274 10 1 0 1.301294 -1.232608 1.276854 11 1 0 1.135315 -0.018787 -1.537229 12 1 0 1.349411 1.194146 1.270083 13 1 0 1.400867 2.102531 -0.309931 14 1 0 -1.073868 0.019137 -1.537039 15 1 0 -1.338738 2.149126 -0.300130 16 1 0 -1.352887 1.237078 1.262251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5136268 3.5643892 2.3394026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9466116051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.578496121 A.U. after 13 cycles Convg = 0.4607D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011083654 0.013281061 -0.003114418 2 6 0.021631568 -0.019250158 0.004318914 3 6 -0.006509087 0.007872691 -0.002222918 4 6 0.003160139 0.005200910 0.004232486 5 6 -0.022970236 -0.010231081 -0.008323710 6 6 0.014417201 0.008200996 0.004638859 7 1 0.001269965 0.000094148 -0.001133942 8 1 0.001219089 -0.000536940 0.000652665 9 1 -0.001309232 -0.000291382 0.000012894 10 1 -0.000389099 0.000350168 -0.001615283 11 1 0.008056076 -0.004918212 0.004403908 12 1 -0.001199397 0.001181344 -0.000006727 13 1 -0.004938545 0.000341996 -0.000903499 14 1 -0.011584893 -0.001400464 -0.000910930 15 1 0.006832436 0.000138392 0.000367497 16 1 0.003397668 -0.000033469 -0.000395796 ------------------------------------------------------------------- Cartesian Forces: Max 0.022970236 RMS 0.007458930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013156611 RMS 0.004994474 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17401 0.00633 0.00968 0.01728 0.01991 Eigenvalues --- 0.02634 0.03759 0.04688 0.05415 0.05783 Eigenvalues --- 0.05814 0.06095 0.06699 0.07016 0.07521 Eigenvalues --- 0.07711 0.07813 0.07943 0.07974 0.08537 Eigenvalues --- 0.08684 0.09378 0.13454 0.15247 0.15345 Eigenvalues --- 0.16694 0.17835 0.31449 0.34336 0.34341 Eigenvalues --- 0.34342 0.34431 0.34441 0.34536 0.34537 Eigenvalues --- 0.34543 0.34599 0.38571 0.39405 0.39745 Eigenvalues --- 0.40489 0.506721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D33 1 0.62964 -0.51366 -0.17969 -0.17873 0.16401 D34 R10 R5 D18 A1 1 0.15006 0.14891 0.14723 -0.13873 -0.12822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02978 -0.17873 -0.00024 -0.17401 2 R2 -0.55921 0.62964 0.00040 0.00633 3 R3 -0.00550 0.00006 -0.02425 0.00968 4 R4 -0.00533 0.00341 -0.00132 0.01728 5 R5 -0.07874 0.14723 -0.00161 0.01991 6 R6 -0.00506 -0.01248 0.00920 0.02634 7 R7 0.48810 -0.51366 -0.00057 0.03759 8 R8 -0.01084 -0.00051 -0.00062 0.04688 9 R9 -0.01215 0.00103 0.00360 0.05415 10 R10 -0.06151 0.14891 0.00903 0.05783 11 R11 -0.01192 0.00335 -0.00142 0.05814 12 R12 -0.00996 0.00253 -0.00087 0.06095 13 R13 0.03404 -0.17969 0.00072 0.06699 14 R14 -0.00498 -0.01101 -0.00098 0.07016 15 R15 -0.00526 0.00262 0.00037 0.07521 16 R16 -0.00552 0.00008 0.00188 0.07711 17 A1 0.15926 -0.12822 0.00029 0.07813 18 A2 -0.03134 0.01847 -0.00025 0.07943 19 A3 -0.01116 0.02049 0.00045 0.07974 20 A4 0.05332 0.00978 0.00137 0.08537 21 A5 -0.02170 -0.01279 0.00048 0.08684 22 A6 -0.02520 0.00764 -0.00050 0.09378 23 A7 -0.02583 0.04330 -0.00074 0.13454 24 A8 -0.00417 -0.01998 0.00162 0.15247 25 A9 0.01255 -0.01912 0.00208 0.15345 26 A10 -0.02001 0.08875 -0.00966 0.16694 27 A11 0.03883 -0.02735 -0.00046 0.17835 28 A12 0.05047 -0.03313 0.01246 0.31449 29 A13 -0.02044 0.04791 -0.00138 0.34336 30 A14 0.00172 -0.00181 0.00008 0.34341 31 A15 -0.07291 0.00736 -0.00034 0.34342 32 A16 -0.05607 0.09670 -0.00134 0.34431 33 A17 -0.04548 0.03425 -0.00033 0.34441 34 A18 -0.05559 -0.00041 0.00012 0.34536 35 A19 0.02864 -0.03026 -0.00065 0.34537 36 A20 0.01944 -0.02635 -0.00086 0.34543 37 A21 0.02012 -0.00152 -0.00011 0.34599 38 A22 -0.02005 0.04305 -0.00042 0.38571 39 A23 0.01144 -0.01513 0.01677 0.39405 40 A24 -0.01010 -0.02311 -0.00359 0.39745 41 A25 0.16312 -0.11315 -0.00208 0.40489 42 A26 -0.01261 -0.02312 -0.02918 0.50672 43 A27 0.04266 0.01127 0.000001000.00000 44 A28 -0.01961 0.02475 0.000001000.00000 45 A29 -0.02394 0.01057 0.000001000.00000 46 A30 -0.02484 0.00888 0.000001000.00000 47 D1 -0.05970 -0.03536 0.000001000.00000 48 D2 0.00919 -0.04912 0.000001000.00000 49 D3 0.09610 -0.09989 0.000001000.00000 50 D4 0.16499 -0.11364 0.000001000.00000 51 D5 -0.12568 0.05084 0.000001000.00000 52 D6 -0.05679 0.03709 0.000001000.00000 53 D7 -0.00780 0.00563 0.000001000.00000 54 D8 -0.01970 0.00713 0.000001000.00000 55 D9 -0.00143 0.00009 0.000001000.00000 56 D10 -0.00951 0.00649 0.000001000.00000 57 D11 -0.02141 0.00800 0.000001000.00000 58 D12 -0.00314 0.00095 0.000001000.00000 59 D13 0.00915 -0.00097 0.000001000.00000 60 D14 -0.00275 0.00054 0.000001000.00000 61 D15 0.01552 -0.00651 0.000001000.00000 62 D16 0.16784 -0.09221 0.000001000.00000 63 D17 0.13853 0.01080 0.000001000.00000 64 D18 0.16871 -0.13873 0.000001000.00000 65 D19 0.09596 -0.07845 0.000001000.00000 66 D20 0.06665 0.02456 0.000001000.00000 67 D21 0.09683 -0.12497 0.000001000.00000 68 D22 -0.00331 0.00543 0.000001000.00000 69 D23 -0.01203 0.00816 0.000001000.00000 70 D24 -0.00487 0.00029 0.000001000.00000 71 D25 -0.03641 0.01068 0.000001000.00000 72 D26 -0.04513 0.01341 0.000001000.00000 73 D27 -0.03797 0.00554 0.000001000.00000 74 D28 0.04426 -0.00881 0.000001000.00000 75 D29 0.03554 -0.00608 0.000001000.00000 76 D30 0.04270 -0.01395 0.000001000.00000 77 D31 -0.15890 0.06810 0.000001000.00000 78 D32 -0.08642 0.05414 0.000001000.00000 79 D33 -0.24272 0.16401 0.000001000.00000 80 D34 -0.17024 0.15006 0.000001000.00000 81 D35 -0.06453 0.01606 0.000001000.00000 82 D36 0.00795 0.00210 0.000001000.00000 83 D37 0.04321 0.04427 0.000001000.00000 84 D38 0.12060 -0.04450 0.000001000.00000 85 D39 -0.10344 0.09887 0.000001000.00000 86 D40 -0.02518 0.05935 0.000001000.00000 87 D41 0.05221 -0.02942 0.000001000.00000 88 D42 -0.17183 0.11396 0.000001000.00000 RFO step: Lambda0=3.344377618D-07 Lambda=-2.39113856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.06248700 RMS(Int)= 0.00201480 Iteration 2 RMS(Cart)= 0.00303155 RMS(Int)= 0.00046507 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00046506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00779 0.00000 -0.00383 -0.00379 2.60668 R2 4.47760 0.00217 0.00000 -0.13265 -0.13240 4.34520 R3 2.02705 -0.00050 0.00000 0.00006 0.00006 2.02711 R4 2.03082 -0.00094 0.00000 -0.00103 -0.00103 2.02979 R5 2.58951 0.00080 0.00000 0.02010 0.02011 2.60962 R6 2.04155 -0.00534 0.00000 -0.00396 -0.00396 2.03759 R7 4.50400 0.00232 0.00000 -0.20807 -0.20832 4.29569 R8 2.03133 -0.00092 0.00000 -0.00122 -0.00122 2.03011 R9 2.02915 -0.00087 0.00000 -0.00080 -0.00080 2.02835 R10 2.58813 0.00090 0.00000 0.01675 0.01669 2.60482 R11 2.03060 -0.00107 0.00000 -0.00181 -0.00181 2.02879 R12 2.03468 -0.00147 0.00000 -0.00322 -0.00322 2.03146 R13 2.60788 -0.00696 0.00000 -0.00193 -0.00191 2.60597 R14 2.04191 -0.00543 0.00000 -0.00363 -0.00363 2.03828 R15 2.03115 -0.00094 0.00000 -0.00120 -0.00120 2.02995 R16 2.02697 -0.00047 0.00000 0.00011 0.00011 2.02707 A1 1.63421 0.00640 0.00000 0.04563 0.04528 1.67949 A2 2.10974 -0.00036 0.00000 0.00657 0.00633 2.11607 A3 2.08216 0.00008 0.00000 0.00299 0.00373 2.08590 A4 1.67657 0.00326 0.00000 -0.00296 -0.00326 1.67331 A5 1.70993 -0.00910 0.00000 -0.05812 -0.05805 1.65188 A6 2.03734 -0.00001 0.00000 -0.00473 -0.00535 2.03199 A7 2.11118 0.00840 0.00000 0.00248 0.00202 2.11320 A8 2.06478 -0.00452 0.00000 -0.00322 -0.00355 2.06122 A9 2.07379 -0.00500 0.00000 -0.01050 -0.01069 2.06310 A10 1.62367 0.00675 0.00000 0.06299 0.06231 1.68598 A11 2.08462 -0.00028 0.00000 -0.00516 -0.00441 2.08021 A12 2.10488 0.00019 0.00000 0.00349 0.00388 2.10876 A13 1.69963 -0.00922 0.00000 -0.04081 -0.04083 1.65880 A14 1.73398 0.00082 0.00000 -0.02812 -0.02803 1.70595 A15 2.02641 0.00061 0.00000 0.00314 0.00211 2.02852 A16 1.61990 0.00641 0.00000 0.06060 0.05992 1.67982 A17 1.74111 0.00077 0.00000 -0.02404 -0.02396 1.71714 A18 1.73982 -0.01050 0.00000 -0.06891 -0.06898 1.67084 A19 2.11460 -0.00075 0.00000 0.00167 0.00190 2.11650 A20 2.08606 -0.00026 0.00000 -0.00157 -0.00036 2.08570 A21 1.99818 0.00222 0.00000 0.01224 0.01055 2.00873 A22 2.11791 0.00794 0.00000 0.00189 0.00157 2.11948 A23 2.06921 -0.00484 0.00000 -0.01033 -0.01043 2.05878 A24 2.05720 -0.00418 0.00000 -0.00118 -0.00141 2.05579 A25 1.61868 0.00707 0.00000 0.04893 0.04860 1.66728 A26 1.72436 -0.00936 0.00000 -0.05874 -0.05874 1.66561 A27 1.67825 0.00292 0.00000 -0.00515 -0.00536 1.67289 A28 2.08287 0.00019 0.00000 0.00432 0.00518 2.08806 A29 2.10982 -0.00064 0.00000 0.00382 0.00358 2.11339 A30 2.03653 0.00013 0.00000 -0.00345 -0.00417 2.03237 D1 1.47521 -0.01288 0.00000 -0.10357 -0.10364 1.37157 D2 -1.38820 -0.00746 0.00000 -0.05618 -0.05608 -1.44427 D3 -3.07523 -0.00516 0.00000 -0.07786 -0.07788 3.13008 D4 0.34454 0.00026 0.00000 -0.03048 -0.03032 0.31423 D5 -0.29183 -0.00608 0.00000 -0.06336 -0.06343 -0.35526 D6 3.12795 -0.00066 0.00000 -0.01597 -0.01587 3.11208 D7 -0.00861 0.00029 0.00000 0.00241 0.00242 -0.00618 D8 -2.10741 -0.00001 0.00000 -0.00358 -0.00273 -2.11014 D9 2.11142 0.00110 0.00000 0.01327 0.01345 2.12487 D10 -2.13082 -0.00085 0.00000 -0.01132 -0.01151 -2.14234 D11 2.05356 -0.00115 0.00000 -0.01731 -0.01667 2.03689 D12 -0.01079 -0.00004 0.00000 -0.00045 -0.00049 -0.01128 D13 2.09045 0.00023 0.00000 0.00553 0.00476 2.09521 D14 -0.00835 -0.00007 0.00000 -0.00046 -0.00040 -0.00875 D15 -2.07270 0.00104 0.00000 0.01640 0.01578 -2.05692 D16 -1.46279 0.01250 0.00000 0.09154 0.09196 -1.37083 D17 0.28656 0.00570 0.00000 0.08016 0.08015 0.36671 D18 3.02747 0.00732 0.00000 0.08503 0.08512 3.11259 D19 1.39921 0.00714 0.00000 0.04506 0.04547 1.44468 D20 -3.13462 0.00034 0.00000 0.03369 0.03366 -3.10097 D21 -0.39371 0.00196 0.00000 0.03855 0.03862 -0.35509 D22 -0.00337 -0.00035 0.00000 0.00007 0.00028 -0.00309 D23 -2.13759 -0.00121 0.00000 -0.01185 -0.01138 -2.14896 D24 2.10130 -0.00082 0.00000 0.00134 0.00027 2.10157 D25 -2.10143 -0.00002 0.00000 -0.00049 0.00043 -2.10099 D26 2.04754 -0.00089 0.00000 -0.01240 -0.01123 2.03632 D27 0.00325 -0.00050 0.00000 0.00079 0.00042 0.00367 D28 2.12055 0.00151 0.00000 0.01329 0.01319 2.13374 D29 -0.01367 0.00065 0.00000 0.00138 0.00153 -0.01214 D30 -2.05796 0.00104 0.00000 0.01457 0.01318 -2.04478 D31 1.48664 -0.01316 0.00000 -0.09558 -0.09593 1.39071 D32 -1.35275 -0.00824 0.00000 -0.05886 -0.05916 -1.41191 D33 -2.99571 -0.00833 0.00000 -0.08540 -0.08557 -3.08128 D34 0.44808 -0.00341 0.00000 -0.04868 -0.04880 0.39928 D35 -0.30738 -0.00469 0.00000 -0.05101 -0.05101 -0.35839 D36 3.13640 0.00023 0.00000 -0.01429 -0.01424 3.12216 D37 -1.47949 0.01266 0.00000 0.09992 0.10001 -1.37948 D38 0.29532 0.00597 0.00000 0.06113 0.06125 0.35657 D39 3.07852 0.00499 0.00000 0.07544 0.07552 -3.12915 D40 1.36191 0.00764 0.00000 0.06192 0.06180 1.42371 D41 3.13671 0.00095 0.00000 0.02312 0.02304 -3.12343 D42 -0.36327 -0.00003 0.00000 0.03743 0.03730 -0.32596 Item Value Threshold Converged? Maximum Force 0.013157 0.000450 NO RMS Force 0.004994 0.000300 NO Maximum Displacement 0.215929 0.001800 NO RMS Displacement 0.062920 0.001200 NO Predicted change in Energy=-1.211031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583764 -1.165327 -2.024832 2 6 0 1.678826 -0.072000 -1.189171 3 6 0 1.160568 -0.105593 0.090402 4 6 0 -1.010868 0.218870 -0.498608 5 6 0 -0.787371 0.300649 -1.856322 6 6 0 -0.610317 -0.830150 -2.625504 7 1 0 -0.960874 -1.778911 -2.263739 8 1 0 -0.425477 -0.759556 -3.679779 9 1 0 1.976124 -1.138568 -3.022842 10 1 0 1.411282 -2.138823 -1.604972 11 1 0 1.879870 0.890110 -1.632503 12 1 0 0.989616 -1.055765 0.561618 13 1 0 1.260090 0.738113 0.746411 14 1 0 -0.439354 1.240147 -2.255863 15 1 0 -1.202773 1.097039 0.088411 16 1 0 -1.375107 -0.700240 -0.076469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379395 0.000000 3 C 2.403403 1.380951 0.000000 4 C 3.313227 2.792120 2.273179 0.000000 5 C 2.792805 2.581876 2.783744 1.378414 0.000000 6 C 2.299379 2.806781 3.322222 2.405113 1.379020 7 H 2.628449 3.322087 3.583642 2.666330 2.126185 8 H 2.634492 3.332259 4.142157 3.379326 2.140093 9 H 1.072700 2.142032 3.380008 4.139627 3.327013 10 H 1.074116 2.125142 2.659168 3.556623 3.293672 11 H 2.113391 1.078248 2.115945 3.176893 2.740754 12 H 2.656076 2.123221 1.074289 2.598213 3.293019 13 H 3.377520 2.139650 1.073356 2.641389 3.340313 14 H 3.151617 2.710396 3.142566 2.111298 1.078613 15 H 4.165199 3.361915 2.651736 1.073591 2.142144 16 H 3.573142 3.310483 2.609808 1.075005 2.124874 6 7 8 9 10 6 C 0.000000 7 H 1.074203 0.000000 8 H 1.072681 1.825076 0.000000 9 H 2.634896 3.100360 2.518511 0.000000 10 H 2.615525 2.488099 3.095300 1.824804 0.000000 11 H 3.185338 3.948666 3.496764 2.461268 3.065088 12 H 3.573294 3.508560 4.481035 3.718656 2.458644 13 H 4.162653 4.508780 4.967424 4.271054 3.718685 14 H 2.109975 3.063782 2.454901 3.475784 3.907166 15 H 3.380886 3.723199 4.272047 4.978274 4.491283 16 H 2.664463 2.473717 3.726817 4.483748 3.488525 11 12 13 14 15 11 H 0.000000 12 H 3.064825 0.000000 13 H 2.463020 1.823541 0.000000 14 H 2.426912 3.905300 3.486230 0.000000 15 H 3.536531 3.108867 2.574390 2.469597 0.000000 16 H 3.942757 2.474968 3.112917 3.064392 1.813034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134189 -1.210972 0.205724 2 6 0 1.296486 -0.012810 -0.458203 3 6 0 1.147546 1.192386 0.199328 4 6 0 -1.125547 1.212042 0.197107 5 6 0 -1.285256 0.012930 -0.463687 6 6 0 -1.165091 -1.192745 0.194799 7 1 0 -1.272147 -1.227530 1.263087 8 1 0 -1.279313 -2.122804 -0.327301 9 1 0 1.238966 -2.148567 -0.304788 10 1 0 1.215895 -1.237932 1.276389 11 1 0 1.237347 -0.016699 -1.534821 12 1 0 1.241169 1.220572 1.269158 13 1 0 1.300714 2.122029 -0.314866 14 1 0 -1.189406 0.010876 -1.538031 15 1 0 -1.273515 2.149182 -0.305359 16 1 0 -1.233668 1.245886 1.266125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914280 3.6868140 2.3803185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9900532542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590075928 A.U. after 12 cycles Convg = 0.7090D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006664664 0.012483547 0.000601592 2 6 0.014684655 -0.017684979 0.005137037 3 6 -0.010152460 0.006939942 -0.007592962 4 6 0.011355063 0.002259294 0.002542220 5 6 -0.018649050 -0.011498962 -0.006053734 6 6 0.009156470 0.010187287 0.005389064 7 1 -0.000029733 0.000141060 -0.000901454 8 1 -0.000812658 0.000242547 0.000399392 9 1 0.000693115 0.000091838 0.000861292 10 1 0.000656963 -0.000061523 -0.000806982 11 1 0.005695085 -0.003087688 0.002837924 12 1 0.000511672 0.000719419 0.000859139 13 1 -0.000317237 -0.000549860 -0.000487941 14 1 -0.008146553 -0.000849693 -0.000914024 15 1 0.002211000 0.000421264 -0.001136299 16 1 -0.000191668 0.000246507 -0.000734263 ------------------------------------------------------------------- Cartesian Forces: Max 0.018649050 RMS 0.006405158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009931212 RMS 0.003773675 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 --- -0.17387 0.00629 0.01511 0.01655 0.02004 Eigenvalues --- 0.02578 0.03883 0.04888 0.05271 0.05817 Eigenvalues --- 0.06132 0.06315 0.06568 0.06909 0.07258 Eigenvalues --- 0.07838 0.07946 0.07988 0.08123 0.08823 Eigenvalues --- 0.08848 0.08995 0.14129 0.15095 0.15151 Eigenvalues --- 0.16907 0.18247 0.31288 0.34336 0.34341 Eigenvalues --- 0.34342 0.34431 0.34442 0.34536 0.34537 Eigenvalues --- 0.34543 0.34599 0.38485 0.39346 0.39775 Eigenvalues --- 0.40493 0.506741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D33 1 0.61630 -0.54136 -0.17916 -0.17806 0.15222 R10 R5 D34 D18 A1 1 0.14994 0.14873 0.14316 -0.12761 -0.12190 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02810 -0.17806 0.00513 -0.17387 2 R2 -0.57464 0.61630 0.00024 0.00629 3 R3 -0.00521 0.00014 -0.01847 0.01511 4 R4 -0.00530 0.00341 -0.00359 0.01655 5 R5 -0.07112 0.14873 -0.00144 0.02004 6 R6 -0.00574 -0.01260 0.00497 0.02578 7 R7 0.43052 -0.54136 -0.00070 0.03883 8 R8 -0.01072 -0.00054 -0.00044 0.04888 9 R9 -0.01187 0.00104 0.00127 0.05271 10 R10 -0.05601 0.14994 0.00079 0.05817 11 R11 -0.01189 0.00327 -0.00129 0.06132 12 R12 -0.01030 0.00233 -0.00591 0.06315 13 R13 0.03272 -0.17916 0.00103 0.06568 14 R14 -0.00558 -0.01110 0.00094 0.06909 15 R15 -0.00526 0.00259 0.00000 0.07258 16 R16 -0.00522 0.00015 0.00003 0.07838 17 A1 0.16392 -0.12190 -0.00037 0.07946 18 A2 -0.03143 0.02007 -0.00050 0.07988 19 A3 -0.00684 0.01842 0.00021 0.08123 20 A4 0.05323 0.00847 -0.00066 0.08823 21 A5 -0.03180 -0.01758 0.00057 0.08848 22 A6 -0.02521 0.00615 -0.00014 0.08995 23 A7 -0.02871 0.04066 -0.00044 0.14129 24 A8 -0.00379 -0.01880 0.00136 0.15095 25 A9 0.00977 -0.01844 0.00147 0.15151 26 A10 -0.00543 0.09167 -0.00958 0.16907 27 A11 0.03837 -0.02782 0.00003 0.18247 28 A12 0.05073 -0.03198 0.00756 0.31288 29 A13 -0.02499 0.04421 -0.00061 0.34336 30 A14 -0.00231 -0.00136 0.00003 0.34341 31 A15 -0.07710 0.00780 -0.00037 0.34342 32 A16 -0.04180 0.09864 -0.00052 0.34431 33 A17 -0.05056 0.03452 0.00008 0.34442 34 A18 -0.06803 -0.00702 -0.00008 0.34536 35 A19 0.02936 -0.02937 -0.00021 0.34537 36 A20 0.01755 -0.02374 -0.00069 0.34543 37 A21 0.01716 0.00106 0.00001 0.34599 38 A22 -0.02188 0.04023 -0.00037 0.38485 39 A23 0.00865 -0.01440 0.00762 0.39346 40 A24 -0.00955 -0.02175 -0.00393 0.39775 41 A25 0.16868 -0.10746 -0.00083 0.40493 42 A26 -0.02376 -0.02758 -0.02397 0.50674 43 A27 0.04294 0.00992 0.000001000.00000 44 A28 -0.01446 0.02290 0.000001000.00000 45 A29 -0.02503 0.01220 0.000001000.00000 46 A30 -0.02480 0.00744 0.000001000.00000 47 D1 -0.08064 -0.04485 0.000001000.00000 48 D2 -0.00399 -0.05291 0.000001000.00000 49 D3 0.08028 -0.10802 0.000001000.00000 50 D4 0.15693 -0.11608 0.000001000.00000 51 D5 -0.13894 0.04392 0.000001000.00000 52 D6 -0.06228 0.03586 0.000001000.00000 53 D7 -0.00662 0.00507 0.000001000.00000 54 D8 -0.01615 0.00440 0.000001000.00000 55 D9 0.00613 -0.00022 0.000001000.00000 56 D10 -0.01612 0.00617 0.000001000.00000 57 D11 -0.02564 0.00550 0.000001000.00000 58 D12 -0.00336 0.00088 0.000001000.00000 59 D13 0.00681 0.00148 0.000001000.00000 60 D14 -0.00272 0.00080 0.000001000.00000 61 D15 0.01957 -0.00382 0.000001000.00000 62 D16 0.18146 -0.07885 0.000001000.00000 63 D17 0.15727 0.02047 0.000001000.00000 64 D18 0.17461 -0.12761 0.000001000.00000 65 D19 0.10226 -0.07083 0.000001000.00000 66 D20 0.07808 0.02849 0.000001000.00000 67 D21 0.09541 -0.11959 0.000001000.00000 68 D22 -0.00358 0.00732 0.000001000.00000 69 D23 -0.01226 0.00562 0.000001000.00000 70 D24 -0.00591 -0.00037 0.000001000.00000 71 D25 -0.03721 0.01200 0.000001000.00000 72 D26 -0.04588 0.01030 0.000001000.00000 73 D27 -0.03953 0.00431 0.000001000.00000 74 D28 0.04706 -0.00453 0.000001000.00000 75 D29 0.03838 -0.00624 0.000001000.00000 76 D30 0.04473 -0.01223 0.000001000.00000 77 D31 -0.17323 0.05421 0.000001000.00000 78 D32 -0.09558 0.04515 0.000001000.00000 79 D33 -0.25342 0.15222 0.000001000.00000 80 D34 -0.17577 0.14316 0.000001000.00000 81 D35 -0.07261 0.00881 0.000001000.00000 82 D36 0.00504 -0.00025 0.000001000.00000 83 D37 0.06426 0.05346 0.000001000.00000 84 D38 0.13376 -0.03801 0.000001000.00000 85 D39 -0.08780 0.10690 0.000001000.00000 86 D40 -0.00987 0.06385 0.000001000.00000 87 D41 0.05964 -0.02762 0.000001000.00000 88 D42 -0.16192 0.11729 0.000001000.00000 RFO step: Lambda0=1.515218875D-04 Lambda=-1.49591093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.06065792 RMS(Int)= 0.00234509 Iteration 2 RMS(Cart)= 0.00346581 RMS(Int)= 0.00045065 Iteration 3 RMS(Cart)= 0.00001104 RMS(Int)= 0.00045058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60668 -0.00956 0.00000 -0.01001 -0.01002 2.59666 R2 4.34520 0.00517 0.00000 -0.16012 -0.15999 4.18521 R3 2.02711 -0.00055 0.00000 -0.00122 -0.00122 2.02589 R4 2.02979 -0.00037 0.00000 -0.00035 -0.00035 2.02944 R5 2.60962 -0.00305 0.00000 -0.00197 -0.00200 2.60762 R6 2.03759 -0.00286 0.00000 0.00201 0.00201 2.03960 R7 4.29569 0.00024 0.00000 -0.18812 -0.18825 4.10744 R8 2.03011 -0.00034 0.00000 -0.00020 -0.00020 2.02991 R9 2.02835 -0.00076 0.00000 -0.00219 -0.00219 2.02616 R10 2.60482 -0.00170 0.00000 0.00052 0.00050 2.60532 R11 2.02879 -0.00067 0.00000 -0.00227 -0.00227 2.02653 R12 2.03146 -0.00043 0.00000 -0.00122 -0.00122 2.03025 R13 2.60597 -0.00966 0.00000 -0.01022 -0.01016 2.59581 R14 2.03828 -0.00303 0.00000 0.00167 0.00167 2.03996 R15 2.02995 -0.00042 0.00000 -0.00070 -0.00070 2.02925 R16 2.02707 -0.00052 0.00000 -0.00115 -0.00115 2.02593 A1 1.67949 0.00431 0.00000 0.06029 0.06033 1.73982 A2 2.11607 -0.00087 0.00000 -0.00432 -0.00589 2.11018 A3 2.08590 0.00014 0.00000 0.00027 0.00103 2.08693 A4 1.67331 0.00366 0.00000 0.02129 0.02091 1.69423 A5 1.65188 -0.00616 0.00000 -0.05004 -0.04993 1.60195 A6 2.03199 0.00004 0.00000 -0.00742 -0.00731 2.02468 A7 2.11320 0.00363 0.00000 -0.01936 -0.01967 2.09353 A8 2.06122 -0.00220 0.00000 0.00441 0.00374 2.06496 A9 2.06310 -0.00240 0.00000 -0.00123 -0.00179 2.06131 A10 1.68598 0.00526 0.00000 0.06703 0.06696 1.75294 A11 2.08021 0.00002 0.00000 -0.00408 -0.00368 2.07653 A12 2.10876 -0.00077 0.00000 -0.00676 -0.00767 2.10109 A13 1.65880 -0.00615 0.00000 -0.03304 -0.03301 1.62580 A14 1.70595 0.00241 0.00000 0.00067 0.00060 1.70655 A15 2.02852 0.00007 0.00000 -0.00343 -0.00371 2.02481 A16 1.67982 0.00506 0.00000 0.06683 0.06691 1.74673 A17 1.71714 0.00202 0.00000 -0.00618 -0.00623 1.71091 A18 1.67084 -0.00635 0.00000 -0.04800 -0.04795 1.62289 A19 2.11650 -0.00138 0.00000 -0.00945 -0.00988 2.10662 A20 2.08570 -0.00025 0.00000 -0.00327 -0.00249 2.08321 A21 2.00873 0.00121 0.00000 0.00616 0.00568 2.01441 A22 2.11948 0.00329 0.00000 -0.01998 -0.02050 2.09898 A23 2.05878 -0.00220 0.00000 -0.00051 -0.00088 2.05790 A24 2.05579 -0.00207 0.00000 0.00487 0.00441 2.06020 A25 1.66728 0.00466 0.00000 0.06343 0.06359 1.73087 A26 1.66561 -0.00657 0.00000 -0.05352 -0.05346 1.61215 A27 1.67289 0.00367 0.00000 0.02004 0.01961 1.69250 A28 2.08806 0.00028 0.00000 0.00001 0.00081 2.08887 A29 2.11339 -0.00103 0.00000 -0.00418 -0.00573 2.10767 A30 2.03237 0.00008 0.00000 -0.00673 -0.00664 2.02573 D1 1.37157 -0.00966 0.00000 -0.11368 -0.11345 1.25812 D2 -1.44427 -0.00585 0.00000 -0.05762 -0.05740 -1.50167 D3 3.13008 -0.00274 0.00000 -0.05082 -0.05083 3.07924 D4 0.31423 0.00107 0.00000 0.00524 0.00522 0.31945 D5 -0.35526 -0.00505 0.00000 -0.09096 -0.09099 -0.44624 D6 3.11208 -0.00124 0.00000 -0.03490 -0.03493 3.07715 D7 -0.00618 0.00023 0.00000 0.00161 0.00150 -0.00469 D8 -2.11014 0.00027 0.00000 0.00000 0.00095 -2.10919 D9 2.12487 0.00068 0.00000 0.01244 0.01368 2.13855 D10 -2.14234 -0.00042 0.00000 -0.00963 -0.01097 -2.15331 D11 2.03689 -0.00038 0.00000 -0.01124 -0.01152 2.02538 D12 -0.01128 0.00003 0.00000 0.00120 0.00121 -0.01007 D13 2.09521 -0.00002 0.00000 0.00271 0.00169 2.09690 D14 -0.00875 0.00002 0.00000 0.00110 0.00115 -0.00760 D15 -2.05692 0.00043 0.00000 0.01354 0.01387 -2.04305 D16 -1.37083 0.00928 0.00000 0.10931 0.10925 -1.26158 D17 0.36671 0.00520 0.00000 0.10924 0.10916 0.47588 D18 3.11259 0.00324 0.00000 0.06739 0.06741 -3.10319 D19 1.44468 0.00550 0.00000 0.05421 0.05431 1.49899 D20 -3.10097 0.00143 0.00000 0.05414 0.05423 -3.04673 D21 -0.35509 -0.00054 0.00000 0.01229 0.01248 -0.34261 D22 -0.00309 -0.00019 0.00000 -0.00013 0.00002 -0.00307 D23 -2.14896 -0.00047 0.00000 -0.00543 -0.00579 -2.15475 D24 2.10157 -0.00072 0.00000 -0.00031 -0.00109 2.10048 D25 -2.10099 0.00004 0.00000 -0.00120 -0.00050 -2.10149 D26 2.03632 -0.00024 0.00000 -0.00650 -0.00630 2.03002 D27 0.00367 -0.00049 0.00000 -0.00138 -0.00161 0.00206 D28 2.13374 0.00078 0.00000 0.00876 0.00946 2.14320 D29 -0.01214 0.00051 0.00000 0.00346 0.00365 -0.00848 D30 -2.04478 0.00026 0.00000 0.00858 0.00835 -2.03644 D31 1.39071 -0.00962 0.00000 -0.11476 -0.11457 1.27614 D32 -1.41191 -0.00591 0.00000 -0.06368 -0.06368 -1.47559 D33 -3.08128 -0.00426 0.00000 -0.08106 -0.08103 3.12088 D34 0.39928 -0.00056 0.00000 -0.02998 -0.03013 0.36914 D35 -0.35839 -0.00516 0.00000 -0.09771 -0.09764 -0.45603 D36 3.12216 -0.00145 0.00000 -0.04663 -0.04674 3.07542 D37 -1.37948 0.00993 0.00000 0.11601 0.11578 -1.26370 D38 0.35657 0.00508 0.00000 0.09119 0.09123 0.44780 D39 -3.12915 0.00286 0.00000 0.05314 0.05311 -3.07604 D40 1.42371 0.00620 0.00000 0.06402 0.06382 1.48753 D41 -3.12343 0.00135 0.00000 0.03920 0.03927 -3.08416 D42 -0.32596 -0.00087 0.00000 0.00115 0.00115 -0.32481 Item Value Threshold Converged? Maximum Force 0.009931 0.000450 NO RMS Force 0.003774 0.000300 NO Maximum Displacement 0.247254 0.001800 NO RMS Displacement 0.060624 0.001200 NO Predicted change in Energy=-8.459609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543086 -1.150427 -2.029546 2 6 0 1.713975 -0.088137 -1.174875 3 6 0 1.113159 -0.099756 0.067298 4 6 0 -0.962616 0.212913 -0.496413 5 6 0 -0.830334 0.299337 -1.866005 6 6 0 -0.569857 -0.826443 -2.608749 7 1 0 -0.866001 -1.789259 -2.236722 8 1 0 -0.406224 -0.759971 -3.666175 9 1 0 1.955352 -1.132908 -3.019004 10 1 0 1.319603 -2.121762 -1.629678 11 1 0 1.997430 0.865373 -1.593666 12 1 0 0.905499 -1.043664 0.536105 13 1 0 1.212838 0.740510 0.725803 14 1 0 -0.570195 1.257824 -2.289029 15 1 0 -1.147178 1.090085 0.092254 16 1 0 -1.280540 -0.713720 -0.055361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374091 0.000000 3 C 2.384429 1.379894 0.000000 4 C 3.238477 2.777602 2.173562 0.000000 5 C 2.785980 2.664827 2.770216 1.378677 0.000000 6 C 2.214717 2.795886 3.243739 2.386730 1.373644 7 H 2.500945 3.267661 3.475629 2.654562 2.121541 8 H 2.575038 3.339637 4.084510 3.362062 2.131340 9 H 1.072053 2.133219 3.361837 4.085245 3.337780 10 H 1.073932 2.120851 2.647802 3.455939 3.246506 11 H 2.111841 1.079311 2.114760 3.223591 2.896691 12 H 2.645842 2.119934 1.074181 2.476879 3.253752 13 H 3.358073 2.133160 1.072199 2.550445 3.329663 14 H 3.214493 2.875826 3.198277 2.111706 1.079499 15 H 4.093831 3.343653 2.554499 1.072391 2.135521 16 H 3.472893 3.257573 2.474225 1.074361 2.123064 6 7 8 9 10 6 C 0.000000 7 H 1.073834 0.000000 8 H 1.072074 1.820485 0.000000 9 H 2.576608 3.000465 2.476883 0.000000 10 H 2.491283 2.292580 2.996710 1.819955 0.000000 11 H 3.237839 3.957250 3.565752 2.454890 3.063286 12 H 3.480512 3.373824 4.411377 3.707958 2.454464 13 H 4.092991 4.415637 4.915513 4.252599 3.708408 14 H 2.108647 3.061854 2.448451 3.553428 3.927809 15 H 3.361814 3.714001 4.254116 4.924156 4.400684 16 H 2.652841 2.467177 3.715446 4.407935 3.349896 11 12 13 14 15 11 H 0.000000 12 H 3.061480 0.000000 13 H 2.451757 1.820362 0.000000 14 H 2.688912 3.931399 3.540626 0.000000 15 H 3.575106 2.993888 2.468453 2.455922 0.000000 16 H 3.950317 2.288550 2.990306 3.062817 1.814741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094577 -1.199813 0.198416 2 6 0 1.336016 -0.012260 -0.449313 3 6 0 1.095463 1.184612 0.193914 4 6 0 -1.078031 1.201747 0.193837 5 6 0 -1.328712 0.010441 -0.453233 6 6 0 -1.120076 -1.184612 0.191141 7 1 0 -1.168278 -1.226270 1.263083 8 1 0 -1.254935 -2.115637 -0.323006 9 1 0 1.221789 -2.137547 -0.305339 10 1 0 1.124275 -1.233870 1.271397 11 1 0 1.360972 -0.013542 -1.528335 12 1 0 1.154758 1.220398 1.265860 13 1 0 1.247924 2.114957 -0.316797 14 1 0 -1.327817 0.011842 -1.532731 15 1 0 -1.220405 2.138314 -0.308750 16 1 0 -1.133702 1.240663 1.266048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5570399 3.7783295 2.4285432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6436603544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.598022854 A.U. after 13 cycles Convg = 0.7362D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715797 0.006130258 -0.003452944 2 6 0.006357391 -0.010167734 0.000725234 3 6 -0.010346043 0.007405401 -0.000723181 4 6 0.010896069 0.003320426 0.007074170 5 6 -0.008508474 -0.007263202 -0.003924265 6 6 0.004627596 0.005658375 -0.001804040 7 1 -0.001444328 0.000377695 -0.001016056 8 1 -0.001705362 -0.000262422 -0.000772167 9 1 0.001745087 -0.000668586 0.000161355 10 1 0.001987145 -0.000136984 -0.000138054 11 1 0.003796794 -0.003686800 0.002337764 12 1 0.001890038 0.000595960 0.001391618 13 1 0.001869034 -0.000648819 0.001533041 14 1 -0.006234268 -0.002041937 -0.000263014 15 1 -0.001534745 0.000554390 -0.000327568 16 1 -0.002680137 0.000833980 -0.000801893 ------------------------------------------------------------------- Cartesian Forces: Max 0.010896069 RMS 0.004203445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006470739 RMS 0.002548262 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17300 0.00619 0.01511 0.01576 0.02043 Eigenvalues --- 0.02701 0.04074 0.05023 0.05103 0.05968 Eigenvalues --- 0.06201 0.06329 0.06694 0.06752 0.06896 Eigenvalues --- 0.08023 0.08092 0.08118 0.08276 0.08632 Eigenvalues --- 0.09133 0.09284 0.14810 0.14849 0.15048 Eigenvalues --- 0.17146 0.18621 0.31145 0.34336 0.34341 Eigenvalues --- 0.34345 0.34433 0.34442 0.34537 0.34537 Eigenvalues --- 0.34546 0.34599 0.38480 0.39465 0.39848 Eigenvalues --- 0.40476 0.504651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60023 -0.56834 -0.17954 -0.17821 0.14916 R5 D33 D34 D18 D42 1 0.14796 0.14019 0.13786 -0.11728 0.11706 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03767 -0.17821 0.00699 -0.17300 2 R2 -0.52044 0.60023 0.00026 0.00619 3 R3 -0.00328 0.00001 -0.00741 0.01511 4 R4 -0.00320 0.00346 -0.00757 0.01576 5 R5 -0.05878 0.14796 -0.00138 0.02043 6 R6 -0.00373 -0.01210 0.00325 0.02701 7 R7 0.36395 -0.56834 -0.00036 0.04074 8 R8 -0.00818 -0.00048 0.00026 0.05023 9 R9 -0.00932 0.00081 -0.00032 0.05103 10 R10 -0.05126 0.14916 0.00040 0.05968 11 R11 -0.00943 0.00303 0.00010 0.06201 12 R12 -0.00796 0.00227 -0.00060 0.06329 13 R13 0.02203 -0.17954 -0.00059 0.06694 14 R14 -0.00368 -0.01063 -0.00012 0.06752 15 R15 -0.00323 0.00260 0.00049 0.06896 16 R16 -0.00328 0.00004 -0.00006 0.08023 17 A1 0.18372 -0.11439 -0.00020 0.08092 18 A2 -0.03516 0.02394 -0.00008 0.08118 19 A3 -0.00383 0.01878 -0.00008 0.08276 20 A4 -0.02271 0.00873 -0.00007 0.08632 21 A5 -0.01963 -0.02267 0.00048 0.09133 22 A6 -0.01584 0.00596 0.00050 0.09284 23 A7 -0.02771 0.03472 0.00076 0.14810 24 A8 -0.01921 -0.01642 0.00056 0.14849 25 A9 -0.00824 -0.01669 -0.00029 0.15048 26 A10 0.02341 0.09577 -0.00263 0.17146 27 A11 0.05318 -0.03015 -0.00006 0.18621 28 A12 0.07144 -0.03432 0.00897 0.31145 29 A13 -0.00504 0.04143 -0.00014 0.34336 30 A14 -0.06044 0.00151 0.00001 0.34341 31 A15 -0.11021 0.00548 0.00057 0.34345 32 A16 -0.01407 0.10200 0.00026 0.34433 33 A17 -0.04880 0.03625 -0.00031 0.34442 34 A18 -0.06844 -0.01077 0.00009 0.34537 35 A19 0.01861 -0.03210 -0.00014 0.34537 36 A20 0.01938 -0.02373 0.00048 0.34546 37 A21 0.01634 0.00113 -0.00004 0.34599 38 A22 -0.01288 0.03419 -0.00011 0.38480 39 A23 -0.01859 -0.01254 0.01221 0.39465 40 A24 -0.00674 -0.01921 0.00770 0.39848 41 A25 0.15945 -0.10030 -0.00098 0.40476 42 A26 -0.00093 -0.03279 -0.00986 0.50465 43 A27 -0.02290 0.01037 0.000001000.00000 44 A28 -0.00817 0.02290 0.000001000.00000 45 A29 -0.02686 0.01617 0.000001000.00000 46 A30 -0.01705 0.00722 0.000001000.00000 47 D1 -0.13190 -0.05677 0.000001000.00000 48 D2 0.02899 -0.05758 0.000001000.00000 49 D3 -0.04945 -0.11398 0.000001000.00000 50 D4 0.11145 -0.11479 0.000001000.00000 51 D5 -0.21726 0.03335 0.000001000.00000 52 D6 -0.05636 0.03254 0.000001000.00000 53 D7 -0.00424 0.00440 0.000001000.00000 54 D8 -0.01856 0.00232 0.000001000.00000 55 D9 0.00132 -0.00095 0.000001000.00000 56 D10 -0.00862 0.00651 0.000001000.00000 57 D11 -0.02294 0.00443 0.000001000.00000 58 D12 -0.00305 0.00117 0.000001000.00000 59 D13 0.01264 0.00313 0.000001000.00000 60 D14 -0.00168 0.00105 0.000001000.00000 61 D15 0.01821 -0.00222 0.000001000.00000 62 D16 0.22871 -0.06443 0.000001000.00000 63 D17 0.25154 0.03264 0.000001000.00000 64 D18 0.26124 -0.11728 0.000001000.00000 65 D19 0.06580 -0.06359 0.000001000.00000 66 D20 0.08862 0.03348 0.000001000.00000 67 D21 0.09833 -0.11644 0.000001000.00000 68 D22 -0.00706 0.00892 0.000001000.00000 69 D23 -0.00778 0.00261 0.000001000.00000 70 D24 -0.00567 -0.00120 0.000001000.00000 71 D25 -0.06466 0.01347 0.000001000.00000 72 D26 -0.06538 0.00716 0.000001000.00000 73 D27 -0.06327 0.00335 0.000001000.00000 74 D28 0.05631 0.00020 0.000001000.00000 75 D29 0.05559 -0.00611 0.000001000.00000 76 D30 0.05770 -0.00992 0.000001000.00000 77 D31 -0.17896 0.03944 0.000001000.00000 78 D32 -0.06974 0.03710 0.000001000.00000 79 D33 -0.24109 0.14019 0.000001000.00000 80 D34 -0.13187 0.13786 0.000001000.00000 81 D35 -0.09510 -0.00250 0.000001000.00000 82 D36 0.01412 -0.00483 0.000001000.00000 83 D37 0.09190 0.06534 0.000001000.00000 84 D38 0.18425 -0.02769 0.000001000.00000 85 D39 0.02382 0.11325 0.000001000.00000 86 D40 -0.02005 0.06915 0.000001000.00000 87 D41 0.07230 -0.02388 0.000001000.00000 88 D42 -0.08813 0.11706 0.000001000.00000 RFO step: Lambda0=2.821780661D-04 Lambda=-6.53722384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05152136 RMS(Int)= 0.00215725 Iteration 2 RMS(Cart)= 0.00280972 RMS(Int)= 0.00079276 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00079275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59666 -0.00142 0.00000 0.01661 0.01653 2.61318 R2 4.18521 0.00647 0.00000 -0.18831 -0.18828 3.99692 R3 2.02589 0.00051 0.00000 0.00288 0.00288 2.02877 R4 2.02944 -0.00034 0.00000 -0.00139 -0.00139 2.02805 R5 2.60762 0.00487 0.00000 0.01819 0.01817 2.62580 R6 2.03960 -0.00317 0.00000 -0.00282 -0.00282 2.03678 R7 4.10744 0.00046 0.00000 -0.15675 -0.15677 3.95066 R8 2.02991 -0.00028 0.00000 -0.00077 -0.00077 2.02914 R9 2.02616 0.00061 0.00000 0.00313 0.00313 2.02929 R10 2.60532 0.00505 0.00000 0.01884 0.01884 2.62416 R11 2.02653 0.00054 0.00000 0.00234 0.00234 2.02887 R12 2.03025 -0.00026 0.00000 -0.00126 -0.00126 2.02899 R13 2.59581 -0.00132 0.00000 0.01746 0.01756 2.61337 R14 2.03996 -0.00321 0.00000 -0.00291 -0.00291 2.03705 R15 2.02925 -0.00029 0.00000 -0.00123 -0.00123 2.02803 R16 2.02593 0.00049 0.00000 0.00277 0.00277 2.02869 A1 1.73982 0.00110 0.00000 0.05406 0.05236 1.79218 A2 2.11018 -0.00036 0.00000 -0.00340 -0.00623 2.10396 A3 2.08693 -0.00027 0.00000 -0.01120 -0.01162 2.07530 A4 1.69423 0.00343 0.00000 0.04552 0.04581 1.74004 A5 1.60195 -0.00227 0.00000 -0.01737 -0.01663 1.58532 A6 2.02468 -0.00024 0.00000 -0.01708 -0.01770 2.00698 A7 2.09353 0.00638 0.00000 0.01053 0.00992 2.10346 A8 2.06496 -0.00347 0.00000 -0.00988 -0.00977 2.05519 A9 2.06131 -0.00313 0.00000 -0.00872 -0.00861 2.05270 A10 1.75294 0.00191 0.00000 0.04896 0.04723 1.80017 A11 2.07653 -0.00021 0.00000 -0.00868 -0.00911 2.06742 A12 2.10109 -0.00043 0.00000 -0.00310 -0.00500 2.09609 A13 1.62580 -0.00221 0.00000 -0.00611 -0.00554 1.62025 A14 1.70655 0.00312 0.00000 0.03143 0.03188 1.73843 A15 2.02481 -0.00062 0.00000 -0.02080 -0.02144 2.00337 A16 1.74673 0.00212 0.00000 0.05097 0.04947 1.79620 A17 1.71091 0.00289 0.00000 0.02085 0.02137 1.73228 A18 1.62289 -0.00192 0.00000 -0.00479 -0.00407 1.61882 A19 2.10662 -0.00090 0.00000 -0.00734 -0.00861 2.09801 A20 2.08321 -0.00052 0.00000 -0.01141 -0.01203 2.07117 A21 2.01441 0.00008 0.00000 -0.01032 -0.01092 2.00349 A22 2.09898 0.00603 0.00000 0.00711 0.00624 2.10522 A23 2.05790 -0.00300 0.00000 -0.00644 -0.00618 2.05172 A24 2.06020 -0.00325 0.00000 -0.00659 -0.00624 2.05396 A25 1.73087 0.00145 0.00000 0.05874 0.05724 1.78811 A26 1.61215 -0.00263 0.00000 -0.02315 -0.02248 1.58967 A27 1.69250 0.00342 0.00000 0.04555 0.04566 1.73815 A28 2.08887 -0.00015 0.00000 -0.01146 -0.01181 2.07706 A29 2.10767 -0.00047 0.00000 -0.00215 -0.00516 2.10251 A30 2.02573 -0.00025 0.00000 -0.01757 -0.01803 2.00769 D1 1.25812 -0.00543 0.00000 -0.09989 -0.10041 1.15771 D2 -1.50167 -0.00408 0.00000 -0.07462 -0.07478 -1.57645 D3 3.07924 -0.00067 0.00000 -0.01012 -0.01093 3.06831 D4 0.31945 0.00068 0.00000 0.01516 0.01471 0.33416 D5 -0.44624 -0.00335 0.00000 -0.10887 -0.10861 -0.55486 D6 3.07715 -0.00200 0.00000 -0.08359 -0.08297 2.99418 D7 -0.00469 0.00013 0.00000 0.00211 0.00194 -0.00275 D8 -2.10919 0.00063 0.00000 0.01032 0.01106 -2.09813 D9 2.13855 0.00093 0.00000 0.02687 0.02857 2.16712 D10 -2.15331 -0.00075 0.00000 -0.02131 -0.02308 -2.17639 D11 2.02538 -0.00025 0.00000 -0.01310 -0.01395 2.01142 D12 -0.01007 0.00005 0.00000 0.00345 0.00356 -0.00652 D13 2.09690 -0.00049 0.00000 -0.00574 -0.00665 2.09025 D14 -0.00760 0.00001 0.00000 0.00247 0.00248 -0.00512 D15 -2.04305 0.00031 0.00000 0.01902 0.01999 -2.02306 D16 -1.26158 0.00509 0.00000 0.10250 0.10304 -1.15855 D17 0.47588 0.00356 0.00000 0.12189 0.12170 0.59758 D18 -3.10319 0.00019 0.00000 0.03321 0.03397 -3.06922 D19 1.49899 0.00366 0.00000 0.07702 0.07718 1.57617 D20 -3.04673 0.00213 0.00000 0.09641 0.09585 -2.95089 D21 -0.34261 -0.00124 0.00000 0.00773 0.00811 -0.33450 D22 -0.00307 -0.00018 0.00000 -0.00111 -0.00107 -0.00414 D23 -2.15475 -0.00072 0.00000 -0.01428 -0.01499 -2.16974 D24 2.10048 -0.00081 0.00000 -0.00556 -0.00584 2.09464 D25 -2.10149 0.00025 0.00000 0.00096 0.00131 -2.10018 D26 2.03002 -0.00029 0.00000 -0.01221 -0.01262 2.01740 D27 0.00206 -0.00039 0.00000 -0.00349 -0.00346 -0.00140 D28 2.14320 0.00088 0.00000 0.01912 0.02001 2.16321 D29 -0.00848 0.00033 0.00000 0.00595 0.00609 -0.00240 D30 -2.03644 0.00024 0.00000 0.01467 0.01524 -2.02120 D31 1.27614 -0.00529 0.00000 -0.10727 -0.10759 1.16855 D32 -1.47559 -0.00389 0.00000 -0.08905 -0.08907 -1.56466 D33 3.12088 -0.00068 0.00000 -0.05055 -0.05118 3.06970 D34 0.36914 0.00072 0.00000 -0.03232 -0.03266 0.33648 D35 -0.45603 -0.00415 0.00000 -0.12905 -0.12873 -0.58476 D36 3.07542 -0.00276 0.00000 -0.11083 -0.11022 2.96520 D37 -1.26370 0.00562 0.00000 0.10215 0.10272 -1.16098 D38 0.44780 0.00335 0.00000 0.10728 0.10705 0.55485 D39 -3.07604 0.00069 0.00000 0.00959 0.01030 -3.06574 D40 1.48753 0.00428 0.00000 0.08393 0.08420 1.57173 D41 -3.08416 0.00201 0.00000 0.08906 0.08853 -2.99563 D42 -0.32481 -0.00065 0.00000 -0.00862 -0.00822 -0.33303 Item Value Threshold Converged? Maximum Force 0.006471 0.000450 NO RMS Force 0.002548 0.000300 NO Maximum Displacement 0.253408 0.001800 NO RMS Displacement 0.051209 0.001200 NO Predicted change in Energy=-3.943085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501010 -1.140000 -2.056872 2 6 0 1.731754 -0.113552 -1.159431 3 6 0 1.072676 -0.083964 0.063468 4 6 0 -0.923454 0.218058 -0.479546 5 6 0 -0.861499 0.284494 -1.865219 6 6 0 -0.516914 -0.829231 -2.609115 7 1 0 -0.787466 -1.802013 -2.245487 8 1 0 -0.401953 -0.758171 -3.674113 9 1 0 1.958122 -1.128613 -3.028207 10 1 0 1.263608 -2.115976 -1.678899 11 1 0 2.103277 0.820048 -1.549377 12 1 0 0.854894 -1.016105 0.549959 13 1 0 1.205968 0.749771 0.727009 14 1 0 -0.704293 1.253066 -2.311484 15 1 0 -1.126840 1.101875 0.095073 16 1 0 -1.240891 -0.699694 -0.021522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382837 0.000000 3 C 2.407182 1.389511 0.000000 4 C 3.195357 2.760858 2.090601 0.000000 5 C 2.765387 2.716899 2.756198 1.388647 0.000000 6 C 2.115081 2.769529 3.197643 2.407728 1.382934 7 H 2.389761 3.221317 3.426819 2.686583 2.122167 8 H 2.526366 3.360336 4.074137 3.380864 2.137857 9 H 1.073579 2.138671 3.381385 4.075865 3.361499 10 H 1.073198 2.121016 2.683538 3.416051 3.211394 11 H 2.112360 1.077820 2.116753 3.266195 3.029269 12 H 2.688566 2.122616 1.073773 2.396989 3.235837 13 H 3.377614 2.140194 1.073856 2.504582 3.348215 14 H 3.264193 3.021456 3.253562 2.115484 1.077961 15 H 4.069701 3.350015 2.499016 1.073632 2.140388 16 H 3.443043 3.236514 2.395609 1.073695 2.124096 6 7 8 9 10 6 C 0.000000 7 H 1.073186 0.000000 8 H 1.073538 1.810855 0.000000 9 H 2.528057 2.933320 2.474747 0.000000 10 H 2.385639 2.150929 2.932337 1.810488 0.000000 11 H 3.272395 3.964361 3.644372 2.450569 3.056478 12 H 3.449135 3.336093 4.414632 3.746070 2.518844 13 H 4.073241 4.395578 4.922313 4.265643 3.742222 14 H 2.111790 3.056923 2.448110 3.643424 3.952625 15 H 3.378434 3.745124 4.265207 4.924118 4.383581 16 H 2.690086 2.523236 3.748154 4.411101 3.320432 11 12 13 14 15 11 H 0.000000 12 H 3.055671 0.000000 13 H 2.447863 1.809120 0.000000 14 H 2.941217 3.970901 3.624202 0.000000 15 H 3.635560 2.935988 2.442399 2.448045 0.000000 16 H 3.978369 2.195227 2.940811 3.056982 1.808937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047659 -1.209887 0.186661 2 6 0 1.360080 -0.011549 -0.428658 3 6 0 1.052700 1.197288 0.183693 4 6 0 -1.037855 1.211050 0.185752 5 6 0 -1.356744 0.008520 -0.431153 6 6 0 -1.067376 -1.196496 0.182613 7 1 0 -1.090037 -1.253448 1.254047 8 1 0 -1.251108 -2.124114 -0.325571 9 1 0 1.223544 -2.142809 -0.314630 10 1 0 1.060872 -1.261579 1.258532 11 1 0 1.477591 -0.013132 -1.500052 12 1 0 1.107232 1.256835 1.254425 13 1 0 1.237462 2.122788 -0.328636 14 1 0 -1.463522 0.011273 -1.503809 15 1 0 -1.204867 2.140842 -0.324421 16 1 0 -1.087956 1.269786 1.256669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5251354 3.8887497 2.4431623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1967458539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601502222 A.U. after 12 cycles Convg = 0.6973D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004701118 0.005302317 0.003685008 2 6 0.001950775 -0.006939636 0.001164455 3 6 -0.001246103 0.002314732 -0.004297771 4 6 0.004953498 0.001617701 -0.002066208 5 6 -0.004582704 -0.006170960 -0.001009841 6 6 -0.003808742 0.007204292 0.001336119 7 1 -0.002511813 -0.000015916 -0.000579368 8 1 -0.001328009 0.000780654 -0.000025351 9 1 0.001238825 0.000503384 0.000691172 10 1 0.002435825 -0.000853217 0.000726067 11 1 0.001409860 -0.001821090 0.001001337 12 1 0.001332243 -0.000458335 0.000898603 13 1 0.002266257 -0.000467160 -0.000021777 14 1 -0.002400354 -0.001329217 0.000042823 15 1 -0.002283288 0.000341812 -0.001287969 16 1 -0.002127388 -0.000009359 -0.000257301 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204292 RMS 0.002716665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010202622 RMS 0.001935214 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 --- -0.17154 0.00620 0.01439 0.01651 0.02051 Eigenvalues --- 0.02655 0.04158 0.04743 0.05242 0.05995 Eigenvalues --- 0.06275 0.06377 0.06542 0.06754 0.06969 Eigenvalues --- 0.07913 0.08179 0.08225 0.08396 0.08655 Eigenvalues --- 0.09470 0.09759 0.14734 0.14765 0.15802 Eigenvalues --- 0.17397 0.19105 0.30876 0.34338 0.34341 Eigenvalues --- 0.34346 0.34433 0.34443 0.34537 0.34538 Eigenvalues --- 0.34546 0.34599 0.38420 0.39331 0.39789 Eigenvalues --- 0.40549 0.504361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59596 -0.58111 0.17673 0.17538 -0.15074 R5 D33 D34 D42 D3 1 -0.14970 -0.13083 -0.13054 -0.11562 0.11396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04073 0.17538 -0.00585 -0.17154 2 R2 -0.51274 -0.58111 0.00022 0.00620 3 R3 -0.00213 -0.00030 0.00055 0.01439 4 R4 -0.00263 -0.00328 -0.00309 0.01651 5 R5 -0.05274 -0.14970 -0.00048 0.02051 6 R6 -0.00355 0.01216 0.00094 0.02655 7 R7 0.33346 0.59596 0.00008 0.04158 8 R8 -0.00734 0.00062 -0.00034 0.04743 9 R9 -0.00778 -0.00112 -0.00017 0.05242 10 R10 -0.04448 -0.15074 -0.00194 0.05995 11 R11 -0.00802 -0.00323 -0.00054 0.06275 12 R12 -0.00718 -0.00207 0.00048 0.06377 13 R13 0.02325 0.17673 0.00129 0.06542 14 R14 -0.00352 0.01067 0.00059 0.06754 15 R15 -0.00263 -0.00243 0.00359 0.06969 16 R16 -0.00214 -0.00032 0.00000 0.07913 17 A1 0.17827 0.10797 0.00161 0.08179 18 A2 -0.04560 -0.03056 0.00106 0.08225 19 A3 -0.00808 -0.02082 0.00147 0.08396 20 A4 -0.01474 -0.01071 0.00029 0.08655 21 A5 -0.00986 0.02456 0.00268 0.09470 22 A6 -0.02056 -0.00619 -0.00034 0.09759 23 A7 -0.02696 -0.03279 0.00051 0.14734 24 A8 -0.02063 0.01651 0.00011 0.14765 25 A9 -0.01291 0.01550 0.00000 0.15802 26 A10 0.02760 -0.09839 -0.00612 0.17397 27 A11 0.05604 0.03495 -0.00009 0.19105 28 A12 0.07490 0.03811 0.00297 0.30876 29 A13 0.00521 -0.04038 0.00070 0.34338 30 A14 -0.05508 -0.00763 0.00007 0.34341 31 A15 -0.12580 0.00129 -0.00037 0.34346 32 A16 -0.01414 -0.10407 0.00038 0.34433 33 A17 -0.04081 -0.04126 0.00045 0.34443 34 A18 -0.06101 0.01042 -0.00001 0.34537 35 A19 0.01853 0.03689 0.00060 0.34538 36 A20 0.02145 0.02796 -0.00013 0.34546 37 A21 0.01634 0.00330 0.00005 0.34599 38 A22 -0.00786 -0.03148 -0.00054 0.38420 39 A23 -0.02438 0.01092 0.00227 0.39331 40 A24 -0.00741 0.01871 -0.00131 0.39789 41 A25 0.15294 0.09394 -0.00026 0.40549 42 A26 0.00948 0.03529 -0.01402 0.50436 43 A27 -0.01537 -0.01276 0.000001000.00000 44 A28 -0.01185 -0.02445 0.000001000.00000 45 A29 -0.03602 -0.02286 0.000001000.00000 46 A30 -0.02240 -0.00734 0.000001000.00000 47 D1 -0.14431 0.06479 0.000001000.00000 48 D2 0.02202 0.06294 0.000001000.00000 49 D3 -0.05728 0.11396 0.000001000.00000 50 D4 0.10904 0.11212 0.000001000.00000 51 D5 -0.23533 -0.02158 0.000001000.00000 52 D6 -0.06900 -0.02342 0.000001000.00000 53 D7 -0.00319 -0.00398 0.000001000.00000 54 D8 -0.01632 -0.00212 0.000001000.00000 55 D9 0.00622 -0.00027 0.000001000.00000 56 D10 -0.01245 -0.00570 0.000001000.00000 57 D11 -0.02558 -0.00383 0.000001000.00000 58 D12 -0.00304 -0.00198 0.000001000.00000 59 D13 0.01188 -0.00316 0.000001000.00000 60 D14 -0.00125 -0.00129 0.000001000.00000 61 D15 0.02129 0.00056 0.000001000.00000 62 D16 0.23240 0.04910 0.000001000.00000 63 D17 0.27402 -0.04553 0.000001000.00000 64 D18 0.24763 0.10993 0.000001000.00000 65 D19 0.06457 0.05119 0.000001000.00000 66 D20 0.10618 -0.04344 0.000001000.00000 67 D21 0.07980 0.11202 0.000001000.00000 68 D22 -0.00816 -0.00978 0.000001000.00000 69 D23 -0.00748 0.00280 0.000001000.00000 70 D24 -0.00637 0.00274 0.000001000.00000 71 D25 -0.07358 -0.01530 0.000001000.00000 72 D26 -0.07291 -0.00272 0.000001000.00000 73 D27 -0.07179 -0.00278 0.000001000.00000 74 D28 0.06157 -0.00703 0.000001000.00000 75 D29 0.06224 0.00555 0.000001000.00000 76 D30 0.06336 0.00549 0.000001000.00000 77 D31 -0.17971 -0.02379 0.000001000.00000 78 D32 -0.07122 -0.02350 0.000001000.00000 79 D33 -0.23189 -0.13083 0.000001000.00000 80 D34 -0.12340 -0.13054 0.000001000.00000 81 D35 -0.10596 0.01677 0.000001000.00000 82 D36 0.00253 0.01706 0.000001000.00000 83 D37 0.10096 -0.07369 0.000001000.00000 84 D38 0.19920 0.01630 0.000001000.00000 85 D39 0.02886 -0.11354 0.000001000.00000 86 D40 -0.01151 -0.07576 0.000001000.00000 87 D41 0.08673 0.01422 0.000001000.00000 88 D42 -0.08361 -0.11562 0.000001000.00000 RFO step: Lambda0=1.992208008D-04 Lambda=-1.67494182D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02039108 RMS(Int)= 0.00037680 Iteration 2 RMS(Cart)= 0.00037986 RMS(Int)= 0.00025944 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00025944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 -0.00623 0.00000 -0.00169 -0.00171 2.61147 R2 3.99692 0.01020 0.00000 -0.02521 -0.02522 3.97171 R3 2.02877 -0.00009 0.00000 -0.00001 -0.00001 2.02876 R4 2.02805 0.00049 0.00000 0.00159 0.00159 2.02964 R5 2.62580 -0.00299 0.00000 -0.00957 -0.00956 2.61624 R6 2.03678 -0.00145 0.00000 0.00257 0.00257 2.03935 R7 3.95066 0.00460 0.00000 0.01747 0.01747 3.96814 R8 2.02914 0.00053 0.00000 0.00198 0.00198 2.03112 R9 2.02929 -0.00009 0.00000 -0.00016 -0.00016 2.02914 R10 2.62416 -0.00276 0.00000 -0.00912 -0.00913 2.61503 R11 2.02887 0.00002 0.00000 0.00011 0.00011 2.02898 R12 2.02899 0.00053 0.00000 0.00174 0.00174 2.03073 R13 2.61337 -0.00644 0.00000 -0.00252 -0.00250 2.61087 R14 2.03705 -0.00156 0.00000 0.00219 0.00219 2.03924 R15 2.02803 0.00045 0.00000 0.00151 0.00151 2.02953 R16 2.02869 -0.00007 0.00000 0.00004 0.00004 2.02873 A1 1.79218 0.00039 0.00000 0.02186 0.02192 1.81411 A2 2.10396 -0.00092 0.00000 -0.01469 -0.01540 2.08855 A3 2.07530 -0.00036 0.00000 -0.00783 -0.00875 2.06656 A4 1.74004 0.00189 0.00000 0.01811 0.01827 1.75830 A5 1.58532 0.00018 0.00000 0.02728 0.02736 1.61269 A6 2.00698 0.00017 0.00000 -0.00840 -0.00927 1.99771 A7 2.10346 0.00092 0.00000 -0.01588 -0.01589 2.08757 A8 2.05519 -0.00054 0.00000 0.00432 0.00423 2.05943 A9 2.05270 -0.00062 0.00000 0.00540 0.00535 2.05804 A10 1.80017 0.00128 0.00000 0.01429 0.01438 1.81456 A11 2.06742 -0.00012 0.00000 -0.00199 -0.00236 2.06506 A12 2.09609 -0.00128 0.00000 -0.01360 -0.01393 2.08217 A13 1.62025 -0.00052 0.00000 0.01657 0.01650 1.63675 A14 1.73843 0.00187 0.00000 0.01310 0.01321 1.75164 A15 2.00337 0.00008 0.00000 -0.00634 -0.00670 1.99667 A16 1.79620 0.00132 0.00000 0.01548 0.01555 1.81175 A17 1.73228 0.00215 0.00000 0.01222 0.01231 1.74459 A18 1.61882 -0.00032 0.00000 0.01793 0.01792 1.63674 A19 2.09801 -0.00140 0.00000 -0.01353 -0.01383 2.08419 A20 2.07117 -0.00031 0.00000 -0.00324 -0.00370 2.06748 A21 2.00349 0.00017 0.00000 -0.00546 -0.00585 1.99764 A22 2.10522 0.00087 0.00000 -0.01533 -0.01538 2.08984 A23 2.05172 -0.00060 0.00000 0.00589 0.00587 2.05758 A24 2.05396 -0.00052 0.00000 0.00470 0.00469 2.05865 A25 1.78811 0.00060 0.00000 0.02341 0.02353 1.81163 A26 1.58967 -0.00005 0.00000 0.02524 0.02531 1.61498 A27 1.73815 0.00195 0.00000 0.01899 0.01912 1.75728 A28 2.07706 -0.00035 0.00000 -0.00909 -0.00999 2.06707 A29 2.10251 -0.00095 0.00000 -0.01299 -0.01379 2.08872 A30 2.00769 0.00017 0.00000 -0.00903 -0.00989 1.99781 D1 1.15771 -0.00237 0.00000 -0.02803 -0.02795 1.12975 D2 -1.57645 -0.00160 0.00000 -0.01279 -0.01273 -1.58918 D3 3.06831 -0.00017 0.00000 0.00336 0.00311 3.07142 D4 0.33416 0.00061 0.00000 0.01860 0.01833 0.35249 D5 -0.55486 -0.00270 0.00000 -0.07079 -0.07053 -0.62539 D6 2.99418 -0.00192 0.00000 -0.05556 -0.05531 2.93887 D7 -0.00275 0.00000 0.00000 0.00287 0.00285 0.00010 D8 -2.09813 0.00029 0.00000 0.00205 0.00194 -2.09619 D9 2.16712 -0.00008 0.00000 0.00437 0.00435 2.17147 D10 -2.17639 0.00013 0.00000 0.00384 0.00386 -2.17253 D11 2.01142 0.00042 0.00000 0.00303 0.00295 2.01437 D12 -0.00652 0.00005 0.00000 0.00534 0.00537 -0.00115 D13 2.09025 -0.00027 0.00000 0.00527 0.00537 2.09562 D14 -0.00512 0.00002 0.00000 0.00446 0.00446 -0.00067 D15 -2.02306 -0.00034 0.00000 0.00677 0.00687 -2.01619 D16 -1.15855 0.00195 0.00000 0.02822 0.02821 -1.13034 D17 0.59758 0.00205 0.00000 0.05571 0.05565 0.65323 D18 -3.06922 -0.00068 0.00000 0.00814 0.00828 -3.06094 D19 1.57617 0.00119 0.00000 0.01276 0.01275 1.58892 D20 -2.95089 0.00129 0.00000 0.04025 0.04019 -2.91070 D21 -0.33450 -0.00144 0.00000 -0.00731 -0.00717 -0.34168 D22 -0.00414 0.00002 0.00000 0.00463 0.00466 0.00052 D23 -2.16974 0.00024 0.00000 0.00913 0.00915 -2.16058 D24 2.09464 -0.00015 0.00000 0.00945 0.00951 2.10416 D25 -2.10018 0.00005 0.00000 -0.00098 -0.00101 -2.10119 D26 2.01740 0.00027 0.00000 0.00352 0.00349 2.02089 D27 -0.00140 -0.00012 0.00000 0.00383 0.00385 0.00245 D28 2.16321 -0.00017 0.00000 0.00021 0.00022 2.16343 D29 -0.00240 0.00005 0.00000 0.00471 0.00472 0.00232 D30 -2.02120 -0.00034 0.00000 0.00503 0.00508 -2.01612 D31 1.16855 -0.00214 0.00000 -0.03542 -0.03537 1.13319 D32 -1.56466 -0.00135 0.00000 -0.02394 -0.02389 -1.58855 D33 3.06970 0.00082 0.00000 -0.01553 -0.01565 3.05405 D34 0.33648 0.00162 0.00000 -0.00404 -0.00417 0.33231 D35 -0.58476 -0.00244 0.00000 -0.06490 -0.06480 -0.64956 D36 2.96520 -0.00165 0.00000 -0.05342 -0.05332 2.91188 D37 -1.16098 0.00255 0.00000 0.02753 0.02750 -1.13347 D38 0.55485 0.00273 0.00000 0.06851 0.06825 0.62310 D39 -3.06574 0.00013 0.00000 -0.00670 -0.00645 -3.07219 D40 1.57173 0.00173 0.00000 0.01629 0.01628 1.58802 D41 -2.99563 0.00192 0.00000 0.05727 0.05703 -2.93860 D42 -0.33303 -0.00069 0.00000 -0.01794 -0.01767 -0.35070 Item Value Threshold Converged? Maximum Force 0.010203 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.096505 0.001800 NO RMS Displacement 0.020454 0.001200 NO Predicted change in Energy=-7.638878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495046 -1.133631 -2.053324 2 6 0 1.753320 -0.119302 -1.151014 3 6 0 1.078355 -0.090497 0.057417 4 6 0 -0.925703 0.217586 -0.488658 5 6 0 -0.884805 0.285564 -1.870195 6 6 0 -0.510837 -0.826161 -2.600307 7 1 0 -0.806296 -1.795202 -2.243796 8 1 0 -0.417415 -0.754461 -3.667386 9 1 0 1.969219 -1.121534 -3.016430 10 1 0 1.287618 -2.116062 -1.672057 11 1 0 2.145690 0.810668 -1.532889 12 1 0 0.874844 -1.023798 0.550138 13 1 0 1.226986 0.739162 0.722673 14 1 0 -0.755361 1.255914 -2.324251 15 1 0 -1.137897 1.105221 0.076929 16 1 0 -1.264767 -0.693475 -0.030614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381930 0.000000 3 C 2.391022 1.384453 0.000000 4 C 3.183394 2.780174 2.099848 0.000000 5 C 2.776931 2.764207 2.776888 1.383813 0.000000 6 C 2.101737 2.779659 3.182802 2.391774 1.381610 7 H 2.402110 3.248760 3.428339 2.673216 2.115498 8 H 2.531102 3.383437 4.068456 3.362669 2.128380 9 H 1.073573 2.128581 3.362322 4.069822 3.382194 10 H 1.074039 2.115517 2.671663 3.427117 3.244455 11 H 2.115299 1.079180 2.116689 3.297820 3.094093 12 H 2.678569 2.117487 1.074822 2.421177 3.266314 13 H 3.359370 2.127132 1.073774 2.524566 3.374667 14 H 3.293579 3.092117 3.293582 2.115785 1.079121 15 H 4.059905 3.371414 2.518312 1.073690 2.127718 16 H 3.449879 3.270141 2.421065 1.074617 2.118242 6 7 8 9 10 6 C 0.000000 7 H 1.073982 0.000000 8 H 1.073558 1.805818 0.000000 9 H 2.532011 2.958763 2.500902 0.000000 10 H 2.399986 2.194154 2.956760 1.805826 0.000000 11 H 3.297836 4.001271 3.684456 2.442425 3.053097 12 H 3.447387 3.350725 4.419274 3.731973 2.510293 13 H 4.063552 4.399679 4.920120 4.241932 3.727024 14 H 2.114482 3.052602 2.441276 3.681672 3.996166 15 H 3.360213 3.729367 4.242335 4.917467 4.395308 16 H 2.681295 2.514393 3.734680 4.422330 3.351531 11 12 13 14 15 11 H 0.000000 12 H 3.052756 0.000000 13 H 2.436532 1.806045 0.000000 14 H 3.039835 4.014570 3.671578 0.000000 15 H 3.668817 2.967790 2.478640 2.436126 0.000000 16 H 4.018769 2.241500 2.971317 3.052931 1.806369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049225 -1.196389 0.183186 2 6 0 1.383176 -0.002137 -0.426708 3 6 0 1.050068 1.194633 0.184432 4 6 0 -1.049778 1.196973 0.183408 5 6 0 -1.381030 0.000347 -0.427574 6 6 0 -1.052511 -1.194800 0.182792 7 1 0 -1.100191 -1.251896 1.254195 8 1 0 -1.252156 -2.121460 -0.321160 9 1 0 1.248744 -2.123764 -0.319535 10 1 0 1.093962 -1.252847 1.254807 11 1 0 1.522420 -0.001399 -1.496867 12 1 0 1.120454 1.257307 1.255115 13 1 0 1.244476 2.118159 -0.327716 14 1 0 -1.517414 0.000901 -1.498041 15 1 0 -1.234159 2.120823 -0.331678 16 1 0 -1.121040 1.262411 1.253661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5777061 3.8302396 2.4321694 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0421785042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602034743 A.U. after 12 cycles Convg = 0.4212D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005717350 0.000284000 -0.002062754 2 6 -0.003824051 -0.001584108 -0.000284166 3 6 0.002954026 0.003230793 0.002301895 4 6 -0.001531368 0.004225882 0.001402239 5 6 0.002161823 -0.002230898 0.001121830 6 6 -0.003387036 0.001692020 -0.004545176 7 1 0.000146245 -0.000494090 0.000213967 8 1 -0.000039925 0.000019335 -0.000628442 9 1 0.000296160 -0.000052771 -0.000560374 10 1 -0.000281143 -0.000378748 0.000065187 11 1 0.000283919 -0.002490272 0.001165988 12 1 -0.001636239 0.000115255 -0.000374532 13 1 0.000410318 0.000046858 0.000808061 14 1 -0.001399821 -0.002153070 0.000694256 15 1 -0.001273700 0.000236036 0.000258307 16 1 0.001403443 -0.000466223 0.000423713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717350 RMS 0.001885228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005915390 RMS 0.001391708 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16837 0.00508 0.00924 0.01417 0.02062 Eigenvalues --- 0.02814 0.04277 0.04621 0.05346 0.06104 Eigenvalues --- 0.06195 0.06476 0.06631 0.06852 0.07099 Eigenvalues --- 0.07880 0.08116 0.08245 0.08487 0.08688 Eigenvalues --- 0.09936 0.09948 0.14632 0.14660 0.16077 Eigenvalues --- 0.18261 0.19137 0.30966 0.34338 0.34341 Eigenvalues --- 0.34346 0.34433 0.34444 0.34537 0.34537 Eigenvalues --- 0.34553 0.34599 0.38515 0.39406 0.40552 Eigenvalues --- 0.40629 0.500161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60172 -0.57556 0.17911 0.17734 -0.14813 R5 D34 D33 D3 D21 1 -0.14747 -0.12851 -0.12472 0.11412 0.11372 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04103 0.17734 -0.00222 -0.16837 2 R2 -0.50008 -0.57556 -0.00081 0.00508 3 R3 -0.00184 0.00044 0.00110 0.00924 4 R4 -0.00210 -0.00290 -0.00011 0.01417 5 R5 -0.05309 -0.14747 -0.00003 0.02062 6 R6 -0.00297 0.00908 -0.00046 0.02814 7 R7 0.33301 0.60172 0.00004 0.04277 8 R8 -0.00669 0.00044 -0.00084 0.04621 9 R9 -0.00737 -0.00042 0.00025 0.05346 10 R10 -0.04416 -0.14813 0.00089 0.06104 11 R11 -0.00758 -0.00257 0.00012 0.06195 12 R12 -0.00655 -0.00208 -0.00011 0.06476 13 R13 0.02255 0.17911 0.00033 0.06631 14 R14 -0.00299 0.00772 0.00067 0.06852 15 R15 -0.00211 -0.00197 0.00030 0.07099 16 R16 -0.00184 0.00041 0.00018 0.07880 17 A1 0.17774 0.10152 0.00036 0.08116 18 A2 -0.05226 -0.03013 -0.00024 0.08245 19 A3 -0.01479 -0.02316 -0.00053 0.08487 20 A4 -0.01232 -0.01164 -0.00071 0.08688 21 A5 -0.00125 0.01866 -0.00152 0.09936 22 A6 -0.02377 -0.00592 -0.00042 0.09948 23 A7 -0.02974 -0.02028 -0.00030 0.14632 24 A8 -0.02082 0.01175 -0.00008 0.14660 25 A9 -0.01394 0.01033 -0.00027 0.16077 26 A10 0.03020 -0.10372 -0.00314 0.18261 27 A11 0.05744 0.03924 -0.00028 0.19137 28 A12 0.07504 0.04425 0.00556 0.30966 29 A13 0.01041 -0.04799 0.00075 0.34338 30 A14 -0.05455 -0.00942 0.00001 0.34341 31 A15 -0.13175 0.00551 0.00023 0.34346 32 A16 -0.01471 -0.10947 0.00038 0.34433 33 A17 -0.03742 -0.04234 -0.00010 0.34444 34 A18 -0.05626 0.00242 0.00010 0.34537 35 A19 0.01734 0.04288 0.00018 0.34537 36 A20 0.02293 0.03218 0.00066 0.34553 37 A21 0.01750 0.00716 -0.00008 0.34599 38 A22 -0.00801 -0.01894 0.00004 0.38515 39 A23 -0.02619 0.00540 0.00324 0.39406 40 A24 -0.00701 0.01369 0.00238 0.40552 41 A25 0.15118 0.08766 0.00934 0.40629 42 A26 0.01873 0.02963 -0.00346 0.50016 43 A27 -0.01306 -0.01398 0.000001000.00000 44 A28 -0.01774 -0.02596 0.000001000.00000 45 A29 -0.04220 -0.02320 0.000001000.00000 46 A30 -0.02612 -0.00685 0.000001000.00000 47 D1 -0.14464 0.07153 0.000001000.00000 48 D2 0.02406 0.06429 0.000001000.00000 49 D3 -0.05976 0.11412 0.000001000.00000 50 D4 0.10895 0.10688 0.000001000.00000 51 D5 -0.24393 -0.00305 0.000001000.00000 52 D6 -0.07522 -0.01029 0.000001000.00000 53 D7 -0.00240 -0.00443 0.000001000.00000 54 D8 -0.01886 -0.00337 0.000001000.00000 55 D9 0.00546 -0.00122 0.000001000.00000 56 D10 -0.01053 -0.00678 0.000001000.00000 57 D11 -0.02699 -0.00572 0.000001000.00000 58 D12 -0.00266 -0.00356 0.000001000.00000 59 D13 0.01585 -0.00339 0.000001000.00000 60 D14 -0.00061 -0.00233 0.000001000.00000 61 D15 0.02372 -0.00018 0.000001000.00000 62 D16 0.23103 0.04365 0.000001000.00000 63 D17 0.28305 -0.06190 0.000001000.00000 64 D18 0.24206 0.10613 0.000001000.00000 65 D19 0.06082 0.05123 0.000001000.00000 66 D20 0.11284 -0.05431 0.000001000.00000 67 D21 0.07185 0.11372 0.000001000.00000 68 D22 -0.00751 -0.01170 0.000001000.00000 69 D23 -0.00552 -0.00004 0.000001000.00000 70 D24 -0.00486 -0.00128 0.000001000.00000 71 D25 -0.07820 -0.01428 0.000001000.00000 72 D26 -0.07620 -0.00262 0.000001000.00000 73 D27 -0.07555 -0.00385 0.000001000.00000 74 D28 0.06376 -0.00717 0.000001000.00000 75 D29 0.06575 0.00449 0.000001000.00000 76 D30 0.06641 0.00325 0.000001000.00000 77 D31 -0.17833 -0.01675 0.000001000.00000 78 D32 -0.07011 -0.02054 0.000001000.00000 79 D33 -0.22675 -0.12472 0.000001000.00000 80 D34 -0.11853 -0.12851 0.000001000.00000 81 D35 -0.11058 0.03499 0.000001000.00000 82 D36 -0.00236 0.03120 0.000001000.00000 83 D37 0.09983 -0.07972 0.000001000.00000 84 D38 0.20616 -0.00124 0.000001000.00000 85 D39 0.02987 -0.11289 0.000001000.00000 86 D40 -0.01299 -0.07789 0.000001000.00000 87 D41 0.09334 0.00058 0.000001000.00000 88 D42 -0.08295 -0.11107 0.000001000.00000 RFO step: Lambda0=2.916858227D-05 Lambda=-7.55504052D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02256199 RMS(Int)= 0.00035566 Iteration 2 RMS(Cart)= 0.00037284 RMS(Int)= 0.00011842 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 0.00143 0.00000 0.01144 0.01148 2.62295 R2 3.97171 0.00320 0.00000 -0.05673 -0.05678 3.91493 R3 2.02876 0.00063 0.00000 0.00290 0.00290 2.03166 R4 2.02964 0.00042 0.00000 0.00236 0.00236 2.03200 R5 2.61624 0.00188 0.00000 0.00297 0.00298 2.61921 R6 2.03935 -0.00246 0.00000 -0.00594 -0.00594 2.03341 R7 3.96814 0.00094 0.00000 -0.02848 -0.02843 3.93970 R8 2.03112 0.00004 0.00000 0.00086 0.00086 2.03198 R9 2.02914 0.00059 0.00000 0.00272 0.00272 2.03185 R10 2.61503 0.00211 0.00000 0.00513 0.00515 2.62018 R11 2.02898 0.00058 0.00000 0.00259 0.00259 2.03157 R12 2.03073 0.00013 0.00000 0.00117 0.00117 2.03190 R13 2.61087 0.00157 0.00000 0.01157 0.01151 2.62238 R14 2.03924 -0.00240 0.00000 -0.00571 -0.00571 2.03354 R15 2.02953 0.00048 0.00000 0.00258 0.00258 2.03211 R16 2.02873 0.00062 0.00000 0.00290 0.00290 2.03163 A1 1.81411 -0.00127 0.00000 0.00588 0.00565 1.81976 A2 2.08855 0.00024 0.00000 -0.00692 -0.00713 2.08142 A3 2.06656 0.00013 0.00000 -0.00407 -0.00422 2.06234 A4 1.75830 0.00128 0.00000 0.01947 0.01967 1.77797 A5 1.61269 -0.00050 0.00000 0.01217 0.01218 1.62486 A6 1.99771 -0.00009 0.00000 -0.00898 -0.00931 1.98840 A7 2.08757 0.00592 0.00000 0.02701 0.02678 2.11434 A8 2.05943 -0.00268 0.00000 -0.00980 -0.00977 2.04966 A9 2.05804 -0.00282 0.00000 -0.00996 -0.00999 2.04805 A10 1.81456 -0.00084 0.00000 -0.00028 -0.00058 1.81398 A11 2.06506 0.00041 0.00000 0.00123 0.00119 2.06625 A12 2.08217 0.00024 0.00000 0.00309 0.00312 2.08528 A13 1.63675 -0.00141 0.00000 -0.01355 -0.01343 1.62332 A14 1.75164 0.00124 0.00000 0.01506 0.01511 1.76675 A15 1.99667 -0.00012 0.00000 -0.00554 -0.00550 1.99117 A16 1.81175 -0.00075 0.00000 0.00381 0.00353 1.81528 A17 1.74459 0.00165 0.00000 0.02057 0.02068 1.76527 A18 1.63674 -0.00141 0.00000 -0.01278 -0.01271 1.62403 A19 2.08419 -0.00002 0.00000 -0.00169 -0.00182 2.08237 A20 2.06748 0.00038 0.00000 0.00028 0.00033 2.06780 A21 1.99764 -0.00010 0.00000 -0.00529 -0.00524 1.99240 A22 2.08984 0.00572 0.00000 0.02579 0.02556 2.11540 A23 2.05758 -0.00278 0.00000 -0.00816 -0.00819 2.04940 A24 2.05865 -0.00256 0.00000 -0.00952 -0.00954 2.04911 A25 1.81163 -0.00112 0.00000 0.00740 0.00705 1.81868 A26 1.61498 -0.00066 0.00000 0.01112 0.01123 1.62621 A27 1.75728 0.00132 0.00000 0.01937 0.01956 1.77684 A28 2.06707 0.00020 0.00000 -0.00596 -0.00612 2.06095 A29 2.08872 0.00012 0.00000 -0.00509 -0.00529 2.08343 A30 1.99781 -0.00007 0.00000 -0.00923 -0.00957 1.98824 D1 1.12975 -0.00118 0.00000 -0.02564 -0.02580 1.10395 D2 -1.58918 -0.00152 0.00000 -0.04164 -0.04174 -1.63091 D3 3.07142 -0.00037 0.00000 -0.00052 -0.00071 3.07071 D4 0.35249 -0.00071 0.00000 -0.01652 -0.01665 0.33584 D5 -0.62539 0.00013 0.00000 -0.04220 -0.04216 -0.66755 D6 2.93887 -0.00021 0.00000 -0.05819 -0.05810 2.88077 D7 0.00010 0.00005 0.00000 0.01348 0.01346 0.01356 D8 -2.09619 0.00027 0.00000 0.01485 0.01491 -2.08128 D9 2.17147 0.00031 0.00000 0.01908 0.01911 2.19058 D10 -2.17253 -0.00025 0.00000 0.01037 0.01033 -2.16220 D11 2.01437 -0.00003 0.00000 0.01174 0.01177 2.02614 D12 -0.00115 0.00000 0.00000 0.01597 0.01597 0.01482 D13 2.09562 -0.00021 0.00000 0.01413 0.01404 2.10966 D14 -0.00067 0.00000 0.00000 0.01550 0.01549 0.01482 D15 -2.01619 0.00004 0.00000 0.01973 0.01969 -1.99650 D16 -1.13034 0.00096 0.00000 0.01477 0.01476 -1.11558 D17 0.65323 -0.00107 0.00000 -0.00115 -0.00118 0.65205 D18 -3.06094 -0.00011 0.00000 -0.00521 -0.00517 -3.06611 D19 1.58892 0.00134 0.00000 0.03078 0.03073 1.61965 D20 -2.91070 -0.00070 0.00000 0.01487 0.01478 -2.89591 D21 -0.34168 0.00026 0.00000 0.01080 0.01080 -0.33088 D22 0.00052 -0.00005 0.00000 0.01481 0.01479 0.01531 D23 -2.16058 -0.00042 0.00000 0.00672 0.00662 -2.15396 D24 2.10416 -0.00027 0.00000 0.01180 0.01179 2.11595 D25 -2.10119 0.00017 0.00000 0.01800 0.01798 -2.08321 D26 2.02089 -0.00021 0.00000 0.00991 0.00982 2.03071 D27 0.00245 -0.00005 0.00000 0.01500 0.01499 0.01744 D28 2.16343 0.00042 0.00000 0.02446 0.02450 2.18793 D29 0.00232 0.00004 0.00000 0.01637 0.01633 0.01865 D30 -2.01612 0.00020 0.00000 0.02146 0.02150 -1.99462 D31 1.13319 -0.00111 0.00000 -0.03330 -0.03338 1.09981 D32 -1.58855 -0.00141 0.00000 -0.05179 -0.05181 -1.64037 D33 3.05405 0.00041 0.00000 -0.00596 -0.00607 3.04798 D34 0.33231 0.00011 0.00000 -0.02446 -0.02451 0.30780 D35 -0.64956 0.00089 0.00000 -0.02044 -0.02045 -0.67001 D36 2.91188 0.00059 0.00000 -0.03894 -0.03888 2.87300 D37 -1.13347 0.00132 0.00000 0.01730 0.01741 -1.11606 D38 0.62310 -0.00007 0.00000 0.03286 0.03279 0.65589 D39 -3.07219 0.00039 0.00000 -0.00965 -0.00945 -3.08164 D40 1.58802 0.00157 0.00000 0.03613 0.03617 1.62418 D41 -2.93860 0.00018 0.00000 0.05170 0.05154 -2.88706 D42 -0.35070 0.00064 0.00000 0.00919 0.00930 -0.34140 Item Value Threshold Converged? Maximum Force 0.005915 0.000450 NO RMS Force 0.001392 0.000300 NO Maximum Displacement 0.071877 0.001800 NO RMS Displacement 0.022485 0.001200 NO Predicted change in Energy=-3.777158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486831 -1.130711 -2.072843 2 6 0 1.744057 -0.131794 -1.144103 3 6 0 1.069519 -0.087055 0.065884 4 6 0 -0.917264 0.233449 -0.478515 5 6 0 -0.883670 0.271264 -1.864132 6 6 0 -0.493705 -0.835885 -2.604312 7 1 0 -0.793949 -1.808317 -2.257033 8 1 0 -0.424938 -0.757242 -3.674317 9 1 0 1.979147 -1.099437 -3.028094 10 1 0 1.302061 -2.125860 -1.709821 11 1 0 2.165093 0.788528 -1.509596 12 1 0 0.843692 -1.015049 0.559903 13 1 0 1.238557 0.736843 0.735733 14 1 0 -0.793397 1.236349 -2.331522 15 1 0 -1.139784 1.132535 0.067271 16 1 0 -1.254252 -0.667624 0.001735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388004 0.000000 3 C 2.416096 1.386028 0.000000 4 C 3.191000 2.767497 2.084801 0.000000 5 C 2.761950 2.754242 2.769170 1.386540 0.000000 6 C 2.071692 2.763247 3.183451 2.417000 1.387702 7 H 2.386428 3.238953 3.439652 2.710561 2.118272 8 H 2.521717 3.390827 4.083094 3.381863 2.131907 9 H 1.075109 2.130967 3.380095 4.082417 3.380732 10 H 1.075289 2.119362 2.713657 3.465235 3.247681 11 H 2.112052 1.076034 2.109281 3.297296 3.112589 12 H 2.712629 2.120008 1.075280 2.395417 3.242580 13 H 3.381937 2.131630 1.075211 2.524949 3.388201 14 H 3.296867 3.117764 3.312010 2.110637 1.076101 15 H 4.074491 3.373795 2.523573 1.075060 2.130187 16 H 3.468697 3.254215 2.396056 1.075236 2.121391 6 7 8 9 10 6 C 0.000000 7 H 1.075347 0.000000 8 H 1.075092 1.802670 0.000000 9 H 2.522706 2.964306 2.512832 0.000000 10 H 2.385147 2.189414 2.952098 1.802730 0.000000 11 H 3.302473 4.007268 3.712638 2.429985 3.046075 12 H 3.439910 3.353546 4.427697 3.764320 2.568200 13 H 4.078003 4.423299 4.944496 4.252857 3.765613 14 H 2.111489 3.045577 2.431721 3.691627 4.010226 15 H 3.380747 3.764385 4.252263 4.928561 4.442725 16 H 2.719968 2.571982 3.769502 4.452100 3.404499 11 12 13 14 15 11 H 0.000000 12 H 3.046608 0.000000 13 H 2.429536 1.804428 0.000000 14 H 3.103026 4.013626 3.713004 0.000000 15 H 3.677915 2.964621 2.501983 2.425896 0.000000 16 H 4.012034 2.198550 2.953875 3.046570 1.804984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048854 -1.199666 0.170925 2 6 0 1.376883 0.015564 -0.414026 3 6 0 1.029736 1.216313 0.184942 4 6 0 -1.054958 1.199596 0.171856 5 6 0 -1.377182 -0.015635 -0.412847 6 6 0 -1.022722 -1.217158 0.184162 7 1 0 -1.074861 -1.284574 1.256127 8 1 0 -1.238114 -2.141046 -0.321663 9 1 0 1.274377 -2.112009 -0.351213 10 1 0 1.114500 -1.281963 1.241049 11 1 0 1.547804 0.024366 -1.476363 12 1 0 1.078908 1.285941 1.256838 13 1 0 1.234880 2.140582 -0.324688 14 1 0 -1.554854 -0.023332 -1.474151 15 1 0 -1.266712 2.110968 -0.357591 16 1 0 -1.119589 1.286978 1.241585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5238975 3.8833866 2.4257806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9356181978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602126042 A.U. after 12 cycles Convg = 0.5485D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003811701 -0.000086001 0.002263676 2 6 -0.000375938 -0.001197547 0.002651632 3 6 0.007422994 -0.001436758 -0.001028832 4 6 -0.005609234 0.000968577 -0.005075469 5 6 -0.001746798 -0.000882000 0.002320356 6 6 -0.004548086 0.001005806 0.000201494 7 1 0.000791966 -0.000034998 0.000328258 8 1 0.000343696 0.000685016 0.000476140 9 1 -0.000251720 0.000620358 0.000323533 10 1 -0.000873065 0.000268922 -0.000053003 11 1 -0.000059802 0.000275411 -0.000252811 12 1 -0.001081290 0.000187360 -0.000675129 13 1 0.000109802 -0.000103948 -0.000860025 14 1 0.000655787 0.000220336 0.000011719 15 1 -0.000308743 -0.000217039 -0.000680659 16 1 0.001718729 -0.000273494 0.000049120 ------------------------------------------------------------------- Cartesian Forces: Max 0.007422994 RMS 0.001964400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005580322 RMS 0.001104773 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17071 0.00280 0.01375 0.01547 0.02051 Eigenvalues --- 0.02799 0.04202 0.04605 0.05351 0.06079 Eigenvalues --- 0.06193 0.06501 0.06673 0.06933 0.07220 Eigenvalues --- 0.07902 0.08106 0.08271 0.08499 0.08728 Eigenvalues --- 0.09959 0.10061 0.14795 0.14822 0.16130 Eigenvalues --- 0.18881 0.19343 0.30866 0.34339 0.34341 Eigenvalues --- 0.34350 0.34438 0.34444 0.34537 0.34539 Eigenvalues --- 0.34558 0.34599 0.38444 0.39535 0.40624 Eigenvalues --- 0.40730 0.501991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59812 -0.58465 0.17867 0.17689 -0.15034 R5 D34 D33 D21 D39 1 -0.15006 -0.13221 -0.12561 0.11391 -0.11169 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04170 0.17689 0.00181 -0.17071 2 R2 -0.49910 -0.58465 0.00016 0.00280 3 R3 -0.00132 0.00053 0.00029 0.01375 4 R4 -0.00163 -0.00248 -0.00081 0.01547 5 R5 -0.05168 -0.15006 0.00020 0.02051 6 R6 -0.00354 0.00940 0.00055 0.02799 7 R7 0.32983 0.59812 -0.00013 0.04202 8 R8 -0.00637 0.00039 0.00118 0.04605 9 R9 -0.00680 -0.00067 0.00029 0.05351 10 R10 -0.04262 -0.15034 -0.00067 0.06079 11 R11 -0.00703 -0.00265 0.00007 0.06193 12 R12 -0.00619 -0.00213 0.00005 0.06501 13 R13 0.02389 0.17867 0.00057 0.06673 14 R14 -0.00352 0.00803 0.00039 0.06933 15 R15 -0.00162 -0.00148 -0.00085 0.07220 16 R16 -0.00133 0.00047 -0.00098 0.07902 17 A1 0.17289 0.10603 -0.00073 0.08106 18 A2 -0.05557 -0.03560 -0.00068 0.08271 19 A3 -0.01765 -0.02632 -0.00028 0.08499 20 A4 -0.00752 -0.00482 -0.00026 0.08728 21 A5 0.00287 0.02138 0.00030 0.09959 22 A6 -0.02629 -0.00964 0.00100 0.10061 23 A7 -0.02699 -0.02013 0.00040 0.14795 24 A8 -0.01977 0.01208 -0.00007 0.14822 25 A9 -0.01398 0.01033 0.00019 0.16130 26 A10 0.02806 -0.09964 0.00549 0.18881 27 A11 0.05889 0.03844 0.00018 0.19343 28 A12 0.07633 0.04333 0.00089 0.30866 29 A13 0.01283 -0.05018 -0.00003 0.34339 30 A14 -0.05176 -0.00593 -0.00004 0.34341 31 A15 -0.13638 0.00456 -0.00044 0.34350 32 A16 -0.01823 -0.10345 -0.00044 0.34438 33 A17 -0.03392 -0.03661 0.00001 0.34444 34 A18 -0.05435 -0.00162 -0.00002 0.34537 35 A19 0.01790 0.04130 -0.00025 0.34539 36 A20 0.02323 0.03233 -0.00042 0.34558 37 A21 0.01705 0.00626 0.00004 0.34599 38 A22 -0.00391 -0.01729 -0.00008 0.38444 39 A23 -0.02656 0.00485 -0.00175 0.39535 40 A24 -0.00730 0.01363 -0.00051 0.40624 41 A25 0.14766 0.09316 -0.00158 0.40730 42 A26 0.02244 0.03201 -0.00769 0.50199 43 A27 -0.00896 -0.00752 0.000001000.00000 44 A28 -0.02040 -0.02907 0.000001000.00000 45 A29 -0.04548 -0.02867 0.000001000.00000 46 A30 -0.02880 -0.01065 0.000001000.00000 47 D1 -0.14916 0.05851 0.000001000.00000 48 D2 0.01945 0.04960 0.000001000.00000 49 D3 -0.06357 0.10996 0.000001000.00000 50 D4 0.10504 0.10105 0.000001000.00000 51 D5 -0.24948 -0.02070 0.000001000.00000 52 D6 -0.08087 -0.02961 0.000001000.00000 53 D7 -0.00051 0.00058 0.000001000.00000 54 D8 -0.01737 0.00121 0.000001000.00000 55 D9 0.00808 0.00518 0.000001000.00000 56 D10 -0.00952 -0.00314 0.000001000.00000 57 D11 -0.02638 -0.00252 0.000001000.00000 58 D12 -0.00093 0.00146 0.000001000.00000 59 D13 0.01813 0.00208 0.000001000.00000 60 D14 0.00127 0.00270 0.000001000.00000 61 D15 0.02671 0.00668 0.000001000.00000 62 D16 0.23036 0.04804 0.000001000.00000 63 D17 0.28377 -0.05777 0.000001000.00000 64 D18 0.23759 0.10461 0.000001000.00000 65 D19 0.06061 0.05734 0.000001000.00000 66 D20 0.11402 -0.04847 0.000001000.00000 67 D21 0.06784 0.11391 0.000001000.00000 68 D22 -0.00663 -0.00722 0.000001000.00000 69 D23 -0.00422 0.00522 0.000001000.00000 70 D24 -0.00341 0.00474 0.000001000.00000 71 D25 -0.07835 -0.01119 0.000001000.00000 72 D26 -0.07594 0.00125 0.000001000.00000 73 D27 -0.07512 0.00078 0.000001000.00000 74 D28 0.06695 -0.00272 0.000001000.00000 75 D29 0.06936 0.00972 0.000001000.00000 76 D30 0.07017 0.00924 0.000001000.00000 77 D31 -0.17755 -0.02752 0.000001000.00000 78 D32 -0.07128 -0.03411 0.000001000.00000 79 D33 -0.22389 -0.12561 0.000001000.00000 80 D34 -0.11762 -0.13221 0.000001000.00000 81 D35 -0.11008 0.02510 0.000001000.00000 82 D36 -0.00381 0.01851 0.000001000.00000 83 D37 0.10241 -0.06908 0.000001000.00000 84 D38 0.20969 0.01393 0.000001000.00000 85 D39 0.03119 -0.11169 0.000001000.00000 86 D40 -0.00808 -0.06442 0.000001000.00000 87 D41 0.09920 0.01859 0.000001000.00000 88 D42 -0.07931 -0.10703 0.000001000.00000 RFO step: Lambda0=1.916723180D-05 Lambda=-4.57619564D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01055691 RMS(Int)= 0.00006196 Iteration 2 RMS(Cart)= 0.00007171 RMS(Int)= 0.00002689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62295 -0.00192 0.00000 -0.00517 -0.00519 2.61776 R2 3.91493 0.00356 0.00000 0.03802 0.03802 3.95295 R3 2.03166 -0.00038 0.00000 -0.00127 -0.00127 2.03039 R4 2.03200 -0.00012 0.00000 -0.00053 -0.00053 2.03147 R5 2.61921 -0.00410 0.00000 -0.00462 -0.00460 2.61461 R6 2.03341 0.00030 0.00000 0.00317 0.00317 2.03658 R7 3.93970 0.00558 0.00000 0.02554 0.02554 3.96525 R8 2.03198 -0.00024 0.00000 -0.00082 -0.00082 2.03116 R9 2.03185 -0.00060 0.00000 -0.00179 -0.00179 2.03007 R10 2.62018 -0.00424 0.00000 -0.00480 -0.00481 2.61537 R11 2.03157 -0.00046 0.00000 -0.00141 -0.00141 2.03016 R12 2.03190 -0.00029 0.00000 -0.00088 -0.00088 2.03102 R13 2.62238 -0.00192 0.00000 -0.00589 -0.00587 2.61651 R14 2.03354 0.00025 0.00000 0.00313 0.00313 2.03666 R15 2.03211 -0.00008 0.00000 -0.00048 -0.00048 2.03164 R16 2.03163 -0.00040 0.00000 -0.00132 -0.00132 2.03031 A1 1.81976 0.00074 0.00000 -0.00077 -0.00085 1.81891 A2 2.08142 -0.00046 0.00000 -0.00123 -0.00125 2.08017 A3 2.06234 0.00026 0.00000 0.00607 0.00604 2.06839 A4 1.77797 -0.00002 0.00000 -0.00938 -0.00937 1.76860 A5 1.62486 -0.00106 0.00000 -0.00537 -0.00533 1.61954 A6 1.98840 0.00039 0.00000 0.00422 0.00415 1.99255 A7 2.11434 -0.00120 0.00000 -0.01027 -0.01028 2.10406 A8 2.04966 0.00043 0.00000 0.00446 0.00446 2.05412 A9 2.04805 0.00057 0.00000 0.00563 0.00565 2.05370 A10 1.81398 0.00059 0.00000 0.00026 0.00024 1.81421 A11 2.06625 0.00023 0.00000 -0.00040 -0.00039 2.06586 A12 2.08528 -0.00040 0.00000 0.00017 0.00014 2.08543 A13 1.62332 -0.00127 0.00000 -0.00326 -0.00328 1.62005 A14 1.76675 0.00020 0.00000 -0.00601 -0.00598 1.76077 A15 1.99117 0.00043 0.00000 0.00528 0.00526 1.99643 A16 1.81528 0.00061 0.00000 0.00139 0.00132 1.81660 A17 1.76527 0.00048 0.00000 -0.00092 -0.00091 1.76436 A18 1.62403 -0.00154 0.00000 -0.01146 -0.01141 1.61262 A19 2.08237 -0.00048 0.00000 -0.00043 -0.00041 2.08196 A20 2.06780 0.00035 0.00000 0.00317 0.00314 2.07094 A21 1.99240 0.00036 0.00000 0.00320 0.00316 1.99556 A22 2.11540 -0.00122 0.00000 -0.00965 -0.00969 2.10571 A23 2.04940 0.00041 0.00000 0.00526 0.00527 2.05466 A24 2.04911 0.00059 0.00000 0.00384 0.00387 2.05298 A25 1.81868 0.00084 0.00000 -0.00229 -0.00232 1.81637 A26 1.62621 -0.00108 0.00000 -0.00284 -0.00285 1.62336 A27 1.77684 -0.00012 0.00000 -0.01155 -0.01152 1.76531 A28 2.06095 0.00025 0.00000 0.00484 0.00483 2.06577 A29 2.08343 -0.00047 0.00000 0.00030 0.00022 2.08365 A30 1.98824 0.00042 0.00000 0.00461 0.00455 1.99279 D1 1.10395 -0.00068 0.00000 -0.00030 -0.00031 1.10365 D2 -1.63091 -0.00028 0.00000 -0.00127 -0.00126 -1.63217 D3 3.07071 -0.00041 0.00000 -0.01325 -0.01327 3.05744 D4 0.33584 -0.00001 0.00000 -0.01422 -0.01423 0.32162 D5 -0.66755 0.00005 0.00000 0.00432 0.00435 -0.66320 D6 2.88077 0.00046 0.00000 0.00336 0.00339 2.88416 D7 0.01356 -0.00002 0.00000 0.01244 0.01245 0.02601 D8 -2.08128 -0.00011 0.00000 0.00875 0.00878 -2.07250 D9 2.19058 -0.00024 0.00000 0.00656 0.00659 2.19717 D10 -2.16220 0.00018 0.00000 0.01842 0.01842 -2.14378 D11 2.02614 0.00010 0.00000 0.01473 0.01474 2.04089 D12 0.01482 -0.00004 0.00000 0.01254 0.01256 0.02738 D13 2.10966 0.00006 0.00000 0.01693 0.01691 2.12657 D14 0.01482 -0.00003 0.00000 0.01324 0.01324 0.02806 D15 -1.99650 -0.00016 0.00000 0.01105 0.01105 -1.98545 D16 -1.11558 0.00081 0.00000 -0.01296 -0.01292 -1.12849 D17 0.65205 -0.00027 0.00000 -0.01684 -0.01682 0.63523 D18 -3.06611 0.00034 0.00000 -0.00572 -0.00569 -3.07179 D19 1.61965 0.00038 0.00000 -0.01225 -0.01222 1.60742 D20 -2.89591 -0.00070 0.00000 -0.01613 -0.01613 -2.91204 D21 -0.33088 -0.00009 0.00000 -0.00501 -0.00500 -0.33588 D22 0.01531 -0.00004 0.00000 0.01291 0.01294 0.02824 D23 -2.15396 0.00004 0.00000 0.01323 0.01325 -2.14071 D24 2.11595 -0.00003 0.00000 0.01286 0.01287 2.12882 D25 -2.08321 0.00001 0.00000 0.01432 0.01434 -2.06887 D26 2.03071 0.00009 0.00000 0.01463 0.01465 2.04536 D27 0.01744 0.00001 0.00000 0.01427 0.01427 0.03171 D28 2.18793 -0.00015 0.00000 0.01058 0.01059 2.19852 D29 0.01865 -0.00008 0.00000 0.01090 0.01091 0.02956 D30 -1.99462 -0.00015 0.00000 0.01053 0.01053 -1.98408 D31 1.09981 -0.00080 0.00000 0.00095 0.00096 1.10077 D32 -1.64037 -0.00033 0.00000 0.00144 0.00147 -1.63889 D33 3.04798 -0.00001 0.00000 0.00056 0.00055 3.04853 D34 0.30780 0.00046 0.00000 0.00106 0.00106 0.30886 D35 -0.67001 0.00054 0.00000 0.01264 0.01267 -0.65734 D36 2.87300 0.00101 0.00000 0.01314 0.01318 2.88618 D37 -1.11606 0.00074 0.00000 -0.01188 -0.01182 -1.12788 D38 0.65589 0.00004 0.00000 -0.01485 -0.01485 0.64104 D39 -3.08164 0.00053 0.00000 0.00410 0.00414 -3.07750 D40 1.62418 0.00023 0.00000 -0.01207 -0.01202 1.61216 D41 -2.88706 -0.00047 0.00000 -0.01504 -0.01504 -2.90210 D42 -0.34140 0.00002 0.00000 0.00392 0.00394 -0.33746 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.035800 0.001800 NO RMS Displacement 0.010566 0.001200 NO Predicted change in Energy=-2.214344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496711 -1.127202 -2.066985 2 6 0 1.751707 -0.127952 -1.142099 3 6 0 1.074445 -0.096410 0.063989 4 6 0 -0.922671 0.238145 -0.486046 5 6 0 -0.889249 0.276033 -1.869116 6 6 0 -0.506148 -0.837971 -2.596672 7 1 0 -0.800045 -1.807956 -2.238089 8 1 0 -0.430191 -0.768607 -3.666130 9 1 0 1.976967 -1.087247 -3.027284 10 1 0 1.312609 -2.123685 -1.708140 11 1 0 2.169166 0.796605 -1.505947 12 1 0 0.841629 -1.029786 0.543464 13 1 0 1.238098 0.721390 0.741090 14 1 0 -0.791920 1.239560 -2.342082 15 1 0 -1.139225 1.138082 0.059266 16 1 0 -1.253885 -0.663007 -0.002981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385257 0.000000 3 C 2.404557 1.383593 0.000000 4 C 3.196397 2.777901 2.098318 0.000000 5 C 2.775072 2.768827 2.780594 1.383993 0.000000 6 C 2.091810 2.778096 3.182343 2.405465 1.384597 7 H 2.401623 3.245774 3.426758 2.696520 2.118280 8 H 2.529587 3.397330 4.077937 3.371798 2.128677 9 H 1.074438 2.127184 3.369314 4.077065 3.378621 10 H 1.075008 2.120416 2.703148 3.473936 3.260788 11 H 2.113762 1.077712 2.112011 3.303261 3.123585 12 H 2.693152 2.117232 1.074844 2.404224 3.243708 13 H 3.371863 2.128750 1.074265 2.531465 3.396634 14 H 3.303797 3.127313 3.325255 2.113007 1.077755 15 H 4.074385 3.376923 2.534626 1.074312 2.127034 16 H 3.470068 3.258445 2.397215 1.074769 2.120664 6 7 8 9 10 6 C 0.000000 7 H 1.075095 0.000000 8 H 1.074393 1.804533 0.000000 9 H 2.532474 2.975575 2.510790 0.000000 10 H 2.398005 2.200872 2.950816 1.804361 0.000000 11 H 3.319461 4.016962 3.724639 2.429054 3.050028 12 H 3.422535 3.322300 4.405272 3.747337 2.547186 13 H 4.076108 4.407622 4.942355 4.244731 3.754828 14 H 2.112491 3.049301 2.432424 3.681069 4.017754 15 H 3.370397 3.751270 4.244617 4.918285 4.446835 16 H 2.704988 2.551977 3.756100 4.445762 3.409992 11 12 13 14 15 11 H 0.000000 12 H 3.049286 0.000000 13 H 2.433458 1.806340 0.000000 14 H 3.108595 4.018058 3.727657 0.000000 15 H 3.675860 2.976219 2.508023 2.428455 0.000000 16 H 4.013309 2.196431 2.946214 3.050339 1.805808 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066312 -1.188931 0.167094 2 6 0 1.384048 0.025638 -0.418401 3 6 0 1.028606 1.215198 0.192283 4 6 0 -1.069406 1.189232 0.167554 5 6 0 -1.384313 -0.025137 -0.416892 6 6 0 -1.025178 -1.215702 0.191946 7 1 0 -1.068176 -1.274043 1.264595 8 1 0 -1.226921 -2.145180 -0.307747 9 1 0 1.282837 -2.098400 -0.362433 10 1 0 1.132516 -1.275938 1.236529 11 1 0 1.550978 0.039991 -1.483009 12 1 0 1.068203 1.270277 1.264984 13 1 0 1.225867 2.145590 -0.307222 14 1 0 -1.556589 -0.039896 -1.480686 15 1 0 -1.281083 2.098723 -0.363638 16 1 0 -1.128041 1.277084 1.237121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514790 3.8381057 2.4197766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7895070866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602391186 A.U. after 11 cycles Convg = 0.6473D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003554787 -0.000157249 -0.000739995 2 6 -0.002029571 -0.000741312 0.001041589 3 6 0.005445376 0.000663004 0.000856860 4 6 -0.004052743 0.002122123 -0.001608595 5 6 0.000494840 -0.000954931 0.001720751 6 6 -0.002850325 0.000579064 -0.002325699 7 1 0.000809552 0.000046044 0.000371143 8 1 0.000095137 0.000150871 -0.000082191 9 1 0.000180107 -0.000096490 -0.000053222 10 1 -0.000997612 0.000387322 0.000051033 11 1 -0.000392966 -0.001006503 0.000401929 12 1 -0.000874135 0.000184871 -0.000254432 13 1 0.000036090 0.000079242 0.000047736 14 1 0.000050605 -0.001015516 0.000618448 15 1 -0.000460495 -0.000003467 0.000043377 16 1 0.000991352 -0.000237072 -0.000088731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445376 RMS 0.001430294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003296536 RMS 0.000692050 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17001 0.00401 0.01393 0.01699 0.02058 Eigenvalues --- 0.02718 0.04216 0.04454 0.05326 0.06170 Eigenvalues --- 0.06222 0.06486 0.06642 0.06904 0.07119 Eigenvalues --- 0.07872 0.08109 0.08276 0.08498 0.08718 Eigenvalues --- 0.09951 0.10018 0.14769 0.14794 0.16114 Eigenvalues --- 0.19227 0.19266 0.30801 0.34340 0.34341 Eigenvalues --- 0.34353 0.34437 0.34445 0.34537 0.34538 Eigenvalues --- 0.34563 0.34599 0.38505 0.39535 0.40608 Eigenvalues --- 0.41549 0.493251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.60911 -0.56945 0.17821 0.17685 -0.15049 R10 D34 D33 D21 D39 1 -0.15019 -0.13808 -0.12692 0.11302 -0.11219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04098 0.17685 0.00118 -0.17001 2 R2 -0.49831 -0.56945 0.00132 0.00401 3 R3 -0.00155 0.00044 -0.00002 0.01393 4 R4 -0.00178 -0.00269 0.00041 0.01699 5 R5 -0.05244 -0.15049 0.00019 0.02058 6 R6 -0.00323 0.00970 0.00062 0.02718 7 R7 0.33320 0.60911 0.00012 0.04216 8 R8 -0.00657 0.00011 0.00051 0.04454 9 R9 -0.00712 -0.00090 0.00019 0.05326 10 R10 -0.04393 -0.15019 0.00015 0.06170 11 R11 -0.00730 -0.00278 -0.00015 0.06222 12 R12 -0.00639 -0.00244 0.00010 0.06486 13 R13 0.02333 0.17821 0.00012 0.06642 14 R14 -0.00322 0.00836 0.00020 0.06904 15 R15 -0.00176 -0.00164 -0.00043 0.07119 16 R16 -0.00156 0.00035 -0.00027 0.07872 17 A1 0.17490 0.10455 -0.00026 0.08109 18 A2 -0.05405 -0.03561 -0.00011 0.08276 19 A3 -0.01654 -0.02192 -0.00022 0.08498 20 A4 -0.00912 -0.00919 -0.00020 0.08718 21 A5 0.00067 0.01955 -0.00024 0.09951 22 A6 -0.02522 -0.00762 0.00018 0.10018 23 A7 -0.02849 -0.02078 0.00015 0.14769 24 A8 -0.01937 0.01291 -0.00013 0.14794 25 A9 -0.01293 0.01209 -0.00013 0.16114 26 A10 0.02882 -0.10233 0.00061 0.19227 27 A11 0.05827 0.03756 0.00009 0.19266 28 A12 0.07567 0.04525 0.00254 0.30801 29 A13 0.01098 -0.05437 -0.00009 0.34340 30 A14 -0.05233 -0.00802 -0.00013 0.34341 31 A15 -0.13421 0.00679 0.00002 0.34353 32 A16 -0.01669 -0.10417 -0.00008 0.34437 33 A17 -0.03456 -0.03400 0.00009 0.34445 34 A18 -0.05680 -0.01133 -0.00001 0.34537 35 A19 0.01772 0.04159 -0.00007 0.34538 36 A20 0.02314 0.03377 0.00008 0.34563 37 A21 0.01694 0.00698 0.00000 0.34599 38 A22 -0.00470 -0.01646 0.00004 0.38505 39 A23 -0.02621 0.00615 -0.00033 0.39535 40 A24 -0.00726 0.01322 0.00017 0.40608 41 A25 0.14939 0.09041 -0.00443 0.41549 42 A26 0.02019 0.03245 -0.00328 0.49325 43 A27 -0.01030 -0.01392 0.000001000.00000 44 A28 -0.01880 -0.02574 0.000001000.00000 45 A29 -0.04449 -0.02728 0.000001000.00000 46 A30 -0.02755 -0.00830 0.000001000.00000 47 D1 -0.14853 0.05625 0.000001000.00000 48 D2 0.01919 0.04180 0.000001000.00000 49 D3 -0.06367 0.10066 0.000001000.00000 50 D4 0.10405 0.08621 0.000001000.00000 51 D5 -0.24893 -0.02226 0.000001000.00000 52 D6 -0.08121 -0.03671 0.000001000.00000 53 D7 0.00185 0.01487 0.000001000.00000 54 D8 -0.01578 0.01281 0.000001000.00000 55 D9 0.00926 0.01558 0.000001000.00000 56 D10 -0.00668 0.01509 0.000001000.00000 57 D11 -0.02431 0.01303 0.000001000.00000 58 D12 0.00073 0.01581 0.000001000.00000 59 D13 0.02050 0.01953 0.000001000.00000 60 D14 0.00287 0.01747 0.000001000.00000 61 D15 0.02792 0.02025 0.000001000.00000 62 D16 0.23018 0.03839 0.000001000.00000 63 D17 0.28140 -0.07419 0.000001000.00000 64 D18 0.23831 0.09839 0.000001000.00000 65 D19 0.06105 0.05303 0.000001000.00000 66 D20 0.11227 -0.05956 0.000001000.00000 67 D21 0.06918 0.11302 0.000001000.00000 68 D22 -0.00500 0.00635 0.000001000.00000 69 D23 -0.00273 0.01761 0.000001000.00000 70 D24 -0.00189 0.01785 0.000001000.00000 71 D25 -0.07544 0.00469 0.000001000.00000 72 D26 -0.07317 0.01595 0.000001000.00000 73 D27 -0.07233 0.01620 0.000001000.00000 74 D28 0.06769 0.01175 0.000001000.00000 75 D29 0.06997 0.02301 0.000001000.00000 76 D30 0.07081 0.02325 0.000001000.00000 77 D31 -0.17938 -0.03178 0.000001000.00000 78 D32 -0.07285 -0.04293 0.000001000.00000 79 D33 -0.22552 -0.12692 0.000001000.00000 80 D34 -0.11899 -0.13808 0.000001000.00000 81 D35 -0.10974 0.03254 0.000001000.00000 82 D36 -0.00321 0.02138 0.000001000.00000 83 D37 0.10162 -0.07925 0.000001000.00000 84 D38 0.20863 0.00444 0.000001000.00000 85 D39 0.03102 -0.11219 0.000001000.00000 86 D40 -0.00903 -0.06967 0.000001000.00000 87 D41 0.09798 0.01401 0.000001000.00000 88 D42 -0.07963 -0.10261 0.000001000.00000 RFO step: Lambda0=8.203755889D-06 Lambda=-5.19711734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03122265 RMS(Int)= 0.00060150 Iteration 2 RMS(Cart)= 0.00066325 RMS(Int)= 0.00018999 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00018999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61776 0.00036 0.00000 -0.00341 -0.00343 2.61433 R2 3.95295 0.00185 0.00000 0.08660 0.08659 4.03954 R3 2.03039 0.00012 0.00000 -0.00013 -0.00013 2.03027 R4 2.03147 -0.00017 0.00000 -0.00263 -0.00263 2.02884 R5 2.61461 -0.00088 0.00000 -0.00163 -0.00160 2.61301 R6 2.03658 -0.00115 0.00000 -0.00385 -0.00385 2.03273 R7 3.96525 0.00330 0.00000 0.05462 0.05462 4.01987 R8 2.03116 -0.00008 0.00000 -0.00129 -0.00129 2.02987 R9 2.03007 0.00010 0.00000 -0.00025 -0.00025 2.02982 R10 2.61537 -0.00081 0.00000 0.00065 0.00063 2.61600 R11 2.03016 0.00011 0.00000 0.00005 0.00005 2.03020 R12 2.03102 -0.00015 0.00000 -0.00179 -0.00179 2.02923 R13 2.61651 0.00035 0.00000 -0.00591 -0.00590 2.61061 R14 2.03666 -0.00117 0.00000 -0.00387 -0.00387 2.03279 R15 2.03164 -0.00014 0.00000 -0.00240 -0.00240 2.02924 R16 2.03031 0.00010 0.00000 -0.00037 -0.00037 2.02994 A1 1.81891 -0.00027 0.00000 -0.01810 -0.01840 1.80051 A2 2.08017 0.00005 0.00000 0.00588 0.00548 2.08565 A3 2.06839 0.00012 0.00000 0.01266 0.01216 2.08055 A4 1.76860 0.00046 0.00000 -0.01225 -0.01208 1.75652 A5 1.61954 -0.00075 0.00000 -0.02081 -0.02058 1.59895 A6 1.99255 0.00013 0.00000 0.01012 0.00962 2.00218 A7 2.10406 0.00226 0.00000 0.01759 0.01746 2.12152 A8 2.05412 -0.00112 0.00000 -0.00579 -0.00588 2.04825 A9 2.05370 -0.00102 0.00000 -0.00416 -0.00420 2.04950 A10 1.81421 -0.00045 0.00000 -0.01818 -0.01841 1.79580 A11 2.06586 0.00018 0.00000 -0.00219 -0.00232 2.06354 A12 2.08543 0.00016 0.00000 0.01187 0.01166 2.09709 A13 1.62005 -0.00078 0.00000 -0.00324 -0.00328 1.61676 A14 1.76077 0.00055 0.00000 -0.00906 -0.00881 1.75196 A15 1.99643 0.00003 0.00000 0.00698 0.00685 2.00328 A16 1.81660 -0.00041 0.00000 -0.01240 -0.01269 1.80392 A17 1.76436 0.00070 0.00000 0.00541 0.00558 1.76994 A18 1.61262 -0.00071 0.00000 -0.01733 -0.01724 1.59538 A19 2.08196 -0.00001 0.00000 0.00346 0.00351 2.08546 A20 2.07094 0.00016 0.00000 0.00525 0.00499 2.07593 A21 1.99556 0.00008 0.00000 0.00445 0.00438 1.99994 A22 2.10571 0.00219 0.00000 0.01686 0.01656 2.12227 A23 2.05466 -0.00117 0.00000 -0.00430 -0.00425 2.05041 A24 2.05298 -0.00094 0.00000 -0.00622 -0.00616 2.04681 A25 1.81637 -0.00026 0.00000 -0.02424 -0.02449 1.79188 A26 1.62336 -0.00070 0.00000 -0.01002 -0.00992 1.61344 A27 1.76531 0.00035 0.00000 -0.02296 -0.02266 1.74265 A28 2.06577 0.00009 0.00000 0.00473 0.00420 2.06997 A29 2.08365 0.00009 0.00000 0.01529 0.01459 2.09825 A30 1.99279 0.00015 0.00000 0.01186 0.01132 2.00411 D1 1.10365 -0.00044 0.00000 0.00272 0.00262 1.10627 D2 -1.63217 -0.00049 0.00000 -0.01687 -0.01690 -1.64907 D3 3.05744 -0.00003 0.00000 -0.02240 -0.02261 3.03482 D4 0.32162 -0.00008 0.00000 -0.04199 -0.04213 0.27948 D5 -0.66320 0.00057 0.00000 0.03390 0.03408 -0.62912 D6 2.88416 0.00052 0.00000 0.01431 0.01456 2.89872 D7 0.02601 -0.00007 0.00000 0.04717 0.04702 0.07303 D8 -2.07250 0.00012 0.00000 0.05042 0.05035 -2.02215 D9 2.19717 0.00008 0.00000 0.04412 0.04419 2.24137 D10 -2.14378 -0.00021 0.00000 0.05358 0.05347 -2.09031 D11 2.04089 -0.00003 0.00000 0.05684 0.05680 2.09769 D12 0.02738 -0.00006 0.00000 0.05054 0.05065 0.07802 D13 2.12657 -0.00023 0.00000 0.05007 0.05001 2.17658 D14 0.02806 -0.00005 0.00000 0.05333 0.05335 0.08140 D15 -1.98545 -0.00008 0.00000 0.04702 0.04719 -1.93826 D16 -1.12849 0.00064 0.00000 -0.04954 -0.04946 -1.17795 D17 0.63523 -0.00049 0.00000 -0.06508 -0.06506 0.57017 D18 -3.07179 0.00020 0.00000 -0.03122 -0.03103 -3.10283 D19 1.60742 0.00067 0.00000 -0.03032 -0.03030 1.57713 D20 -2.91204 -0.00047 0.00000 -0.04586 -0.04590 -2.95794 D21 -0.33588 0.00023 0.00000 -0.01200 -0.01187 -0.34775 D22 0.02824 -0.00013 0.00000 0.04581 0.04579 0.07404 D23 -2.14071 -0.00025 0.00000 0.04467 0.04467 -2.09604 D24 2.12882 -0.00026 0.00000 0.04344 0.04350 2.17233 D25 -2.06887 0.00002 0.00000 0.05280 0.05276 -2.01612 D26 2.04536 -0.00010 0.00000 0.05165 0.05164 2.09699 D27 0.03171 -0.00011 0.00000 0.05042 0.05047 0.08217 D28 2.19852 0.00010 0.00000 0.04771 0.04774 2.24626 D29 0.02956 -0.00003 0.00000 0.04657 0.04662 0.07618 D30 -1.98408 -0.00004 0.00000 0.04533 0.04545 -1.93863 D31 1.10077 -0.00052 0.00000 0.00726 0.00717 1.10794 D32 -1.63889 -0.00050 0.00000 -0.00858 -0.00862 -1.64751 D33 3.04853 0.00006 0.00000 0.00701 0.00691 3.05544 D34 0.30886 0.00008 0.00000 -0.00883 -0.00888 0.29999 D35 -0.65734 0.00052 0.00000 0.03356 0.03362 -0.62372 D36 2.88618 0.00054 0.00000 0.01773 0.01783 2.90401 D37 -1.12788 0.00055 0.00000 -0.04802 -0.04799 -1.17587 D38 0.64104 -0.00042 0.00000 -0.07282 -0.07295 0.56809 D39 -3.07750 0.00024 0.00000 -0.00978 -0.00946 -3.08696 D40 1.61216 0.00048 0.00000 -0.03178 -0.03182 1.58034 D41 -2.90210 -0.00048 0.00000 -0.05658 -0.05678 -2.95888 D42 -0.33746 0.00017 0.00000 0.00646 0.00671 -0.33075 Item Value Threshold Converged? Maximum Force 0.003297 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.091886 0.001800 NO RMS Displacement 0.031415 0.001200 NO Predicted change in Energy=-2.795559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525991 -1.117200 -2.076629 2 6 0 1.744791 -0.125349 -1.137334 3 6 0 1.080428 -0.117921 0.075331 4 6 0 -0.934415 0.264521 -0.489671 5 6 0 -0.882725 0.271946 -1.873011 6 6 0 -0.532444 -0.855560 -2.590307 7 1 0 -0.800357 -1.818435 -2.197631 8 1 0 -0.450581 -0.811769 -3.660484 9 1 0 1.983757 -1.038623 -3.045416 10 1 0 1.346844 -2.122472 -1.744984 11 1 0 2.143887 0.809450 -1.489390 12 1 0 0.828098 -1.061532 0.522270 13 1 0 1.240859 0.682382 0.773570 14 1 0 -0.761733 1.223385 -2.360110 15 1 0 -1.132802 1.179626 0.037041 16 1 0 -1.271600 -0.622457 0.012991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383444 0.000000 3 C 2.414128 1.382747 0.000000 4 C 3.237466 2.783812 2.127224 0.000000 5 C 2.788028 2.757337 2.793207 1.384326 0.000000 6 C 2.137634 2.798239 3.201733 2.414298 1.381477 7 H 2.432749 3.235514 3.405210 2.696999 2.117039 8 H 2.551220 3.414253 4.096551 3.383276 2.134537 9 H 1.074371 2.128838 3.376797 4.092156 3.362862 10 H 1.073617 2.125112 2.720799 3.532377 3.274234 11 H 2.106805 1.075672 2.106968 3.282122 3.097815 12 H 2.691547 2.114485 1.074163 2.426704 3.231478 13 H 3.382814 2.134931 1.074133 2.549941 3.417961 14 H 3.285176 3.097891 3.335271 2.108976 1.075704 15 H 4.100267 3.370854 2.565830 1.074337 2.129489 16 H 3.526727 3.266341 2.406342 1.073822 2.123249 6 7 8 9 10 6 C 0.000000 7 H 1.073825 0.000000 8 H 1.074197 1.809879 0.000000 9 H 2.563573 3.012995 2.521066 0.000000 10 H 2.418959 2.215356 2.935612 1.808731 0.000000 11 H 3.338716 4.009484 3.751435 2.421205 3.049061 12 H 3.403180 3.259237 4.380963 3.750260 2.556390 13 H 4.101894 4.387332 4.975369 4.254222 3.771147 14 H 2.104181 3.046401 2.435086 3.622712 4.002404 15 H 3.377184 3.754018 4.254736 4.912750 4.497567 16 H 2.716220 2.557202 3.768864 4.486023 3.492388 11 12 13 14 15 11 H 0.000000 12 H 3.046087 0.000000 13 H 2.439793 1.809629 0.000000 14 H 3.061392 4.007059 3.758059 0.000000 15 H 3.633690 3.017178 2.534559 2.426095 0.000000 16 H 3.996631 2.204741 2.931473 3.049378 1.807581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117294 -1.173242 0.146123 2 6 0 1.377280 0.063031 -0.417749 3 6 0 1.012852 1.237663 0.214248 4 6 0 -1.112305 1.174112 0.145346 5 6 0 -1.377189 -0.062704 -0.417222 6 6 0 -1.018263 -1.237345 0.215131 7 1 0 -1.028500 -1.267199 1.288492 8 1 0 -1.189223 -2.183423 -0.264042 9 1 0 1.324486 -2.065151 -0.415876 10 1 0 1.185418 -1.287928 1.211421 11 1 0 1.527271 0.099068 -1.482303 12 1 0 1.026703 1.262379 1.288037 13 1 0 1.193646 2.184209 -0.260226 14 1 0 -1.527516 -0.101926 -1.481648 15 1 0 -1.333698 2.066331 -0.410649 16 1 0 -1.176600 1.284550 1.211537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5243747 3.7946784 2.3966464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1376235128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602476454 A.U. after 12 cycles Convg = 0.6451D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001092629 0.002479523 0.001509085 2 6 0.000759333 -0.002676420 -0.000856305 3 6 0.000143024 0.000345643 -0.001225851 4 6 0.001187160 -0.000338854 -0.000721888 5 6 -0.001236398 -0.002053187 -0.000696287 6 6 -0.001105872 0.002533676 0.000751710 7 1 0.000107517 -0.000682345 -0.000111914 8 1 -0.000495254 0.000608755 0.000421389 9 1 0.000712084 -0.000326231 0.000686021 10 1 -0.000716467 -0.000212198 0.000345163 11 1 0.000706422 0.000340013 0.000156560 12 1 -0.000195091 -0.000049883 0.000861700 13 1 0.000283711 0.000055713 -0.000610935 14 1 -0.000725128 0.000545540 -0.000189302 15 1 -0.000188831 -0.000185731 -0.000280365 16 1 -0.000328838 -0.000384014 -0.000038779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676420 RMS 0.000939921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002700076 RMS 0.000663948 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16876 0.00495 0.01420 0.01546 0.02032 Eigenvalues --- 0.02658 0.04123 0.04606 0.05288 0.06228 Eigenvalues --- 0.06290 0.06440 0.06567 0.06858 0.07099 Eigenvalues --- 0.07878 0.08112 0.08246 0.08467 0.08681 Eigenvalues --- 0.09809 0.09894 0.14902 0.14912 0.15827 Eigenvalues --- 0.19153 0.19319 0.30866 0.34340 0.34341 Eigenvalues --- 0.34354 0.34437 0.34445 0.34537 0.34538 Eigenvalues --- 0.34565 0.34599 0.38505 0.39553 0.40638 Eigenvalues --- 0.41684 0.494651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.60278 -0.57632 0.17909 0.17684 -0.14973 R10 D34 D33 D21 D39 1 -0.14957 -0.13575 -0.12705 0.11622 -0.11125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03920 0.17684 -0.00166 -0.16876 2 R2 -0.50168 -0.57632 -0.00022 0.00495 3 R3 -0.00183 0.00033 -0.00042 0.01420 4 R4 -0.00240 -0.00254 0.00115 0.01546 5 R5 -0.05348 -0.14973 -0.00018 0.02032 6 R6 -0.00398 0.01013 -0.00007 0.02658 7 R7 0.34279 0.60278 -0.00009 0.04123 8 R8 -0.00709 0.00027 -0.00093 0.04606 9 R9 -0.00755 -0.00086 0.00013 0.05288 10 R10 -0.04585 -0.14957 -0.00004 0.06228 11 R11 -0.00769 -0.00285 -0.00019 0.06290 12 R12 -0.00699 -0.00221 -0.00001 0.06440 13 R13 0.02354 0.17909 0.00014 0.06567 14 R14 -0.00397 0.00879 0.00014 0.06858 15 R15 -0.00235 -0.00154 0.00043 0.07099 16 R16 -0.00187 0.00028 0.00001 0.07878 17 A1 0.17535 0.10479 -0.00021 0.08112 18 A2 -0.04881 -0.03078 -0.00015 0.08246 19 A3 -0.01175 -0.02091 -0.00038 0.08467 20 A4 -0.00972 -0.01098 0.00013 0.08681 21 A5 -0.00669 0.01839 0.00021 0.09809 22 A6 -0.02238 -0.00601 -0.00073 0.09894 23 A7 -0.02790 -0.02610 0.00000 0.14902 24 A8 -0.01805 0.01528 0.00019 0.14912 25 A9 -0.01021 0.01378 0.00009 0.15827 26 A10 0.02645 -0.10330 0.00192 0.19153 27 A11 0.05631 0.03580 0.00261 0.19319 28 A12 0.07570 0.04403 0.00077 0.30866 29 A13 0.00680 -0.05381 0.00069 0.34340 30 A14 -0.05296 -0.00841 0.00001 0.34341 31 A15 -0.12778 0.00489 -0.00024 0.34354 32 A16 -0.01665 -0.10519 0.00026 0.34437 33 A17 -0.03556 -0.03752 -0.00032 0.34445 34 A18 -0.06087 -0.00822 -0.00009 0.34537 35 A19 0.01841 0.04157 0.00044 0.34538 36 A20 0.02248 0.03187 -0.00050 0.34565 37 A21 0.01676 0.00591 0.00002 0.34599 38 A22 -0.00211 -0.01685 0.00013 0.38505 39 A23 -0.02517 0.00553 0.00138 0.39553 40 A24 -0.00860 0.01324 -0.00022 0.40638 41 A25 0.15141 0.09121 0.00159 0.41684 42 A26 0.01271 0.03046 -0.00397 0.49465 43 A27 -0.01226 -0.01477 0.000001000.00000 44 A28 -0.01416 -0.02172 0.000001000.00000 45 A29 -0.03942 -0.02526 0.000001000.00000 46 A30 -0.02388 -0.00669 0.000001000.00000 47 D1 -0.15098 0.06107 0.000001000.00000 48 D2 0.01363 0.04908 0.000001000.00000 49 D3 -0.06428 0.10574 0.000001000.00000 50 D4 0.10033 0.09374 0.000001000.00000 51 D5 -0.24530 -0.01741 0.000001000.00000 52 D6 -0.08069 -0.02940 0.000001000.00000 53 D7 0.01024 0.00898 0.000001000.00000 54 D8 -0.00579 0.00657 0.000001000.00000 55 D9 0.01754 0.00885 0.000001000.00000 56 D10 0.00039 0.00697 0.000001000.00000 57 D11 -0.01564 0.00456 0.000001000.00000 58 D12 0.00770 0.00685 0.000001000.00000 59 D13 0.02599 0.01038 0.000001000.00000 60 D14 0.00996 0.00797 0.000001000.00000 61 D15 0.03329 0.01026 0.000001000.00000 62 D16 0.22875 0.04091 0.000001000.00000 63 D17 0.27081 -0.07149 0.000001000.00000 64 D18 0.24129 0.10390 0.000001000.00000 65 D19 0.06237 0.05322 0.000001000.00000 66 D20 0.10443 -0.05918 0.000001000.00000 67 D21 0.07491 0.11622 0.000001000.00000 68 D22 0.00093 -0.00351 0.000001000.00000 69 D23 0.00247 0.00928 0.000001000.00000 70 D24 0.00395 0.00976 0.000001000.00000 71 D25 -0.06459 -0.00623 0.000001000.00000 72 D26 -0.06305 0.00656 0.000001000.00000 73 D27 -0.06157 0.00704 0.000001000.00000 74 D28 0.07239 0.00208 0.000001000.00000 75 D29 0.07394 0.01486 0.000001000.00000 76 D30 0.07541 0.01534 0.000001000.00000 77 D31 -0.18414 -0.02641 0.000001000.00000 78 D32 -0.07787 -0.03511 0.000001000.00000 79 D33 -0.23128 -0.12705 0.000001000.00000 80 D34 -0.12501 -0.13575 0.000001000.00000 81 D35 -0.10918 0.03582 0.000001000.00000 82 D36 -0.00291 0.02712 0.000001000.00000 83 D37 0.10131 -0.07717 0.000001000.00000 84 D38 0.20153 0.00594 0.000001000.00000 85 D39 0.02842 -0.11125 0.000001000.00000 86 D40 -0.00825 -0.07009 0.000001000.00000 87 D41 0.09198 0.01303 0.000001000.00000 88 D42 -0.08113 -0.10417 0.000001000.00000 RFO step: Lambda0=1.625475397D-05 Lambda=-2.41500780D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01137323 RMS(Int)= 0.00009667 Iteration 2 RMS(Cart)= 0.00011250 RMS(Int)= 0.00003011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61433 -0.00270 0.00000 -0.00104 -0.00104 2.61329 R2 4.03954 0.00222 0.00000 -0.02460 -0.02460 4.01494 R3 2.03027 -0.00034 0.00000 -0.00045 -0.00045 2.02982 R4 2.02884 0.00042 0.00000 0.00170 0.00170 2.03054 R5 2.61301 -0.00082 0.00000 -0.00189 -0.00190 2.61111 R6 2.03273 0.00051 0.00000 0.00261 0.00261 2.03533 R7 4.01987 0.00066 0.00000 -0.01034 -0.01034 4.00953 R8 2.02987 0.00045 0.00000 0.00128 0.00128 2.03115 R9 2.02982 -0.00031 0.00000 -0.00057 -0.00057 2.02925 R10 2.61600 -0.00088 0.00000 -0.00227 -0.00226 2.61374 R11 2.03020 -0.00026 0.00000 -0.00044 -0.00044 2.02977 R12 2.02923 0.00040 0.00000 0.00122 0.00122 2.03045 R13 2.61061 -0.00253 0.00000 -0.00042 -0.00042 2.61019 R14 2.03279 0.00049 0.00000 0.00257 0.00257 2.03535 R15 2.02924 0.00054 0.00000 0.00200 0.00200 2.03123 R16 2.02994 -0.00043 0.00000 -0.00066 -0.00066 2.02928 A1 1.80051 0.00056 0.00000 0.01022 0.01022 1.81073 A2 2.08565 -0.00052 0.00000 -0.00528 -0.00542 2.08023 A3 2.08055 0.00016 0.00000 -0.00205 -0.00208 2.07847 A4 1.75652 0.00082 0.00000 0.01054 0.01057 1.76708 A5 1.59895 -0.00098 0.00000 -0.00110 -0.00109 1.59786 A6 2.00218 0.00016 0.00000 -0.00270 -0.00275 1.99943 A7 2.12152 -0.00071 0.00000 -0.00656 -0.00655 2.11497 A8 2.04825 0.00032 0.00000 0.00324 0.00324 2.05149 A9 2.04950 0.00029 0.00000 0.00316 0.00315 2.05264 A10 1.79580 0.00076 0.00000 0.00829 0.00827 1.80407 A11 2.06354 0.00026 0.00000 0.00272 0.00273 2.06627 A12 2.09709 -0.00045 0.00000 -0.00435 -0.00437 2.09272 A13 1.61676 -0.00086 0.00000 -0.00571 -0.00571 1.61106 A14 1.75196 0.00039 0.00000 0.00388 0.00389 1.75585 A15 2.00328 0.00001 0.00000 -0.00186 -0.00186 2.00142 A16 1.80392 0.00067 0.00000 0.00829 0.00829 1.81221 A17 1.76994 0.00032 0.00000 0.00219 0.00220 1.77214 A18 1.59538 -0.00047 0.00000 -0.00249 -0.00250 1.59288 A19 2.08546 -0.00054 0.00000 -0.00459 -0.00461 2.08085 A20 2.07593 0.00013 0.00000 0.00121 0.00121 2.07714 A21 1.99994 0.00014 0.00000 -0.00081 -0.00082 1.99913 A22 2.12227 -0.00077 0.00000 -0.00660 -0.00662 2.11565 A23 2.05041 0.00012 0.00000 0.00222 0.00224 2.05265 A24 2.04681 0.00053 0.00000 0.00464 0.00464 2.05146 A25 1.79188 0.00057 0.00000 0.01173 0.01171 1.80359 A26 1.61344 -0.00088 0.00000 -0.00200 -0.00197 1.61146 A27 1.74265 0.00068 0.00000 0.01047 0.01048 1.75313 A28 2.06997 0.00014 0.00000 -0.00128 -0.00134 2.06863 A29 2.09825 -0.00045 0.00000 -0.00572 -0.00585 2.09240 A30 2.00411 0.00012 0.00000 -0.00319 -0.00324 2.00087 D1 1.10627 -0.00083 0.00000 -0.00973 -0.00973 1.09654 D2 -1.64907 -0.00059 0.00000 -0.01005 -0.01005 -1.65912 D3 3.03482 0.00034 0.00000 0.00796 0.00791 3.04273 D4 0.27948 0.00057 0.00000 0.00763 0.00760 0.28708 D5 -0.62912 -0.00005 0.00000 -0.01393 -0.01392 -0.64304 D6 2.89872 0.00018 0.00000 -0.01425 -0.01423 2.88449 D7 0.07303 -0.00021 0.00000 -0.00940 -0.00943 0.06360 D8 -2.02215 -0.00021 0.00000 -0.00960 -0.00959 -2.03174 D9 2.24137 -0.00023 0.00000 -0.00728 -0.00722 2.23415 D10 -2.09031 -0.00019 0.00000 -0.01184 -0.01192 -2.10223 D11 2.09769 -0.00019 0.00000 -0.01204 -0.01208 2.08561 D12 0.07802 -0.00021 0.00000 -0.00972 -0.00971 0.06831 D13 2.17658 -0.00024 0.00000 -0.01011 -0.01015 2.16643 D14 0.08140 -0.00023 0.00000 -0.01031 -0.01031 0.07109 D15 -1.93826 -0.00026 0.00000 -0.00799 -0.00795 -1.94621 D16 -1.17795 0.00105 0.00000 0.02032 0.02030 -1.15765 D17 0.57017 0.00057 0.00000 0.01933 0.01933 0.58950 D18 -3.10283 0.00023 0.00000 0.01166 0.01167 -3.09116 D19 1.57713 0.00082 0.00000 0.02066 0.02064 1.59776 D20 -2.95794 0.00034 0.00000 0.01966 0.01966 -2.93828 D21 -0.34775 0.00000 0.00000 0.01199 0.01200 -0.33575 D22 0.07404 -0.00027 0.00000 -0.00896 -0.00896 0.06507 D23 -2.09604 -0.00009 0.00000 -0.00818 -0.00821 -2.10425 D24 2.17233 -0.00016 0.00000 -0.00703 -0.00705 2.16528 D25 -2.01612 -0.00044 0.00000 -0.01166 -0.01165 -2.02776 D26 2.09699 -0.00025 0.00000 -0.01088 -0.01089 2.08610 D27 0.08217 -0.00032 0.00000 -0.00973 -0.00973 0.07244 D28 2.24626 -0.00031 0.00000 -0.00900 -0.00898 2.23728 D29 0.07618 -0.00013 0.00000 -0.00823 -0.00823 0.06796 D30 -1.93863 -0.00020 0.00000 -0.00708 -0.00707 -1.94570 D31 1.10794 -0.00069 0.00000 -0.01263 -0.01263 1.09531 D32 -1.64751 -0.00047 0.00000 -0.01448 -0.01448 -1.66199 D33 3.05544 -0.00009 0.00000 -0.00629 -0.00630 3.04914 D34 0.29999 0.00014 0.00000 -0.00814 -0.00815 0.29184 D35 -0.62372 -0.00058 0.00000 -0.01503 -0.01503 -0.63875 D36 2.90401 -0.00036 0.00000 -0.01688 -0.01688 2.88713 D37 -1.17587 0.00107 0.00000 0.02049 0.02046 -1.15541 D38 0.56809 0.00042 0.00000 0.02466 0.02464 0.59273 D39 -3.08696 0.00004 0.00000 0.00187 0.00191 -3.08505 D40 1.58034 0.00077 0.00000 0.02184 0.02181 1.60215 D41 -2.95888 0.00011 0.00000 0.02601 0.02598 -2.93290 D42 -0.33075 -0.00027 0.00000 0.00322 0.00325 -0.32750 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.058539 0.001800 NO RMS Displacement 0.011361 0.001200 NO Predicted change in Energy=-1.137385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518328 -1.117172 -2.074035 2 6 0 1.752231 -0.128126 -1.136232 3 6 0 1.080472 -0.113875 0.071137 4 6 0 -0.931198 0.258666 -0.491212 5 6 0 -0.890940 0.272494 -1.873687 6 6 0 -0.525184 -0.850120 -2.590500 7 1 0 -0.794567 -1.816241 -2.203959 8 1 0 -0.450739 -0.800907 -3.660633 9 1 0 1.988655 -1.047563 -3.037213 10 1 0 1.332729 -2.121167 -1.739175 11 1 0 2.170130 0.800927 -1.485896 12 1 0 0.825103 -1.054134 0.524986 13 1 0 1.243599 0.689200 0.765091 14 1 0 -0.792711 1.228158 -2.360638 15 1 0 -1.136275 1.171390 0.036597 16 1 0 -1.261638 -0.631539 0.011606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382894 0.000000 3 C 2.408336 1.381740 0.000000 4 C 3.224661 2.786836 2.121754 0.000000 5 C 2.788527 2.773209 2.796084 1.383131 0.000000 6 C 2.124616 2.796925 3.194448 2.408582 1.381253 7 H 2.419724 3.236658 3.404391 2.693959 2.116880 8 H 2.548439 3.417354 4.091787 3.376206 2.130526 9 H 1.074135 2.124850 3.370224 4.088264 3.374672 10 H 1.074516 2.124085 2.714790 3.513742 3.269924 11 H 2.109468 1.077053 2.109163 3.301769 3.130458 12 H 2.690622 2.115822 1.074839 2.416753 3.233942 13 H 3.376254 2.131140 1.073831 2.548215 3.419510 14 H 3.305089 3.132955 3.350134 2.110414 1.077062 15 H 4.091357 3.377534 2.562629 1.074106 2.125415 16 H 3.509124 3.264103 2.399375 1.074468 2.123446 6 7 8 9 10 6 C 0.000000 7 H 1.074882 0.000000 8 H 1.073847 1.808596 0.000000 9 H 2.560844 3.005246 2.529849 0.000000 10 H 2.406689 2.198724 2.935275 1.807697 0.000000 11 H 3.348256 4.019280 3.763550 2.420007 3.050250 12 H 3.401639 3.263630 4.383070 3.747421 2.553952 13 H 4.093665 4.387096 4.967719 4.246053 3.765296 14 H 2.107996 3.048428 2.433934 3.656864 4.015182 15 H 3.370694 3.750040 4.246107 4.912967 4.482218 16 H 2.713134 2.555465 3.764516 4.475800 3.466261 11 12 13 14 15 11 H 0.000000 12 H 3.048605 0.000000 13 H 2.436777 1.808867 0.000000 14 H 3.118673 4.019080 3.769247 0.000000 15 H 3.658898 3.006407 2.535155 2.422394 0.000000 16 H 4.008928 2.190123 2.930582 3.050558 1.807455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100529 -1.178897 0.149488 2 6 0 1.385419 0.050250 -0.416579 3 6 0 1.021568 1.227413 0.208804 4 6 0 -1.098807 1.179357 0.149281 5 6 0 -1.385972 -0.050152 -0.415426 6 6 0 -1.022694 -1.227274 0.209293 7 1 0 -1.035344 -1.263377 1.283493 8 1 0 -1.209665 -2.168558 -0.272552 9 1 0 1.314912 -2.073400 -0.405193 10 1 0 1.162204 -1.289494 1.216516 11 1 0 1.555060 0.081628 -1.479725 12 1 0 1.033953 1.260367 1.283066 13 1 0 1.211396 2.169263 -0.270776 14 1 0 -1.559256 -0.083169 -1.477945 15 1 0 -1.318533 2.074155 -0.402769 16 1 0 -1.154984 1.288412 1.216723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5439574 3.7911461 2.3987596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2673471816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602592025 A.U. after 11 cycles Convg = 0.8155D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001639329 0.000351791 -0.000337457 2 6 -0.000394217 -0.000876497 -0.000226989 3 6 0.001279471 0.000429626 0.000479497 4 6 -0.000911475 0.000681947 0.000095148 5 6 -0.000042290 -0.000616857 0.000261042 6 6 -0.001241504 0.000410067 -0.000942756 7 1 0.000374309 0.000089007 -0.000217522 8 1 -0.000176327 0.000237478 -0.000101271 9 1 0.000308580 -0.000536699 0.000009628 10 1 -0.000458964 0.000414865 0.000238426 11 1 -0.000192553 -0.000485749 0.000349211 12 1 -0.000057348 0.000372083 0.000252817 13 1 0.000144746 0.000190086 -0.000084843 14 1 -0.000076446 -0.000515642 0.000315659 15 1 -0.000272920 -0.000116019 0.000313385 16 1 0.000077609 -0.000029487 -0.000403976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639329 RMS 0.000516679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001283177 RMS 0.000341653 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16820 0.00487 0.01410 0.01763 0.02048 Eigenvalues --- 0.02696 0.04142 0.04448 0.05282 0.06187 Eigenvalues --- 0.06295 0.06450 0.06584 0.06866 0.07074 Eigenvalues --- 0.07859 0.08105 0.08274 0.08479 0.08720 Eigenvalues --- 0.09879 0.09976 0.14893 0.14902 0.15969 Eigenvalues --- 0.19119 0.19260 0.30729 0.34341 0.34351 Eigenvalues --- 0.34363 0.34439 0.34451 0.34537 0.34545 Eigenvalues --- 0.34572 0.34599 0.38536 0.39499 0.40634 Eigenvalues --- 0.41972 0.492991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.60738 -0.57220 0.17966 0.17747 -0.14880 R10 D34 D33 D21 D39 1 -0.14845 -0.13353 -0.12553 0.11389 -0.11184 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03946 0.17747 -0.00028 -0.16820 2 R2 -0.49872 -0.57220 -0.00039 0.00487 3 R3 -0.00177 0.00060 0.00001 0.01410 4 R4 -0.00205 -0.00329 0.00002 0.01763 5 R5 -0.05325 -0.14880 0.00001 0.02048 6 R6 -0.00353 0.00890 0.00026 0.02696 7 R7 0.34031 0.60738 -0.00007 0.04142 8 R8 -0.00677 -0.00037 -0.00028 0.04448 9 R9 -0.00745 -0.00051 0.00003 0.05282 10 R10 -0.04541 -0.14845 0.00010 0.06187 11 R11 -0.00757 -0.00255 -0.00001 0.06295 12 R12 -0.00667 -0.00278 0.00002 0.06450 13 R13 0.02313 0.17966 -0.00003 0.06584 14 R14 -0.00353 0.00759 -0.00003 0.06866 15 R15 -0.00197 -0.00239 -0.00009 0.07074 16 R16 -0.00184 0.00061 0.00002 0.07859 17 A1 0.17522 0.10270 -0.00012 0.08105 18 A2 -0.05174 -0.03104 -0.00003 0.08274 19 A3 -0.01276 -0.02152 -0.00010 0.08479 20 A4 -0.00852 -0.01152 0.00001 0.08720 21 A5 -0.00476 0.01880 0.00022 0.09879 22 A6 -0.02335 -0.00632 0.00013 0.09976 23 A7 -0.02811 -0.02188 -0.00001 0.14893 24 A8 -0.01784 0.01349 0.00001 0.14902 25 A9 -0.01049 0.01146 -0.00003 0.15969 26 A10 0.02713 -0.10453 0.00047 0.19119 27 A11 0.05735 0.03582 0.00026 0.19260 28 A12 0.07562 0.04528 0.00132 0.30729 29 A13 0.00817 -0.05309 -0.00001 0.34341 30 A14 -0.05216 -0.00884 -0.00011 0.34351 31 A15 -0.13067 0.00531 -0.00025 0.34363 32 A16 -0.01653 -0.10725 -0.00007 0.34439 33 A17 -0.03461 -0.03815 -0.00017 0.34451 34 A18 -0.06004 -0.00705 -0.00001 0.34537 35 A19 0.01784 0.04356 -0.00017 0.34545 36 A20 0.02306 0.03160 0.00015 0.34572 37 A21 0.01675 0.00626 -0.00001 0.34599 38 A22 -0.00270 -0.01376 0.00001 0.38536 39 A23 -0.02521 0.00400 0.00048 0.39499 40 A24 -0.00781 0.01159 -0.00011 0.40634 41 A25 0.15065 0.08909 -0.00251 0.41972 42 A26 0.01502 0.03072 -0.00104 0.49299 43 A27 -0.01106 -0.01506 0.000001000.00000 44 A28 -0.01529 -0.02252 0.000001000.00000 45 A29 -0.04181 -0.02543 0.000001000.00000 46 A30 -0.02510 -0.00693 0.000001000.00000 47 D1 -0.15090 0.06288 0.000001000.00000 48 D2 0.01405 0.05120 0.000001000.00000 49 D3 -0.06439 0.10514 0.000001000.00000 50 D4 0.10056 0.09346 0.000001000.00000 51 D5 -0.24703 -0.01444 0.000001000.00000 52 D6 -0.08207 -0.02611 0.000001000.00000 53 D7 0.00855 0.00925 0.000001000.00000 54 D8 -0.00770 0.00721 0.000001000.00000 55 D9 0.01615 0.00945 0.000001000.00000 56 D10 -0.00163 0.00688 0.000001000.00000 57 D11 -0.01788 0.00485 0.000001000.00000 58 D12 0.00598 0.00709 0.000001000.00000 59 D13 0.02453 0.01042 0.000001000.00000 60 D14 0.00828 0.00839 0.000001000.00000 61 D15 0.03214 0.01063 0.000001000.00000 62 D16 0.22937 0.03842 0.000001000.00000 63 D17 0.27447 -0.07424 0.000001000.00000 64 D18 0.23954 0.10178 0.000001000.00000 65 D19 0.06275 0.05053 0.000001000.00000 66 D20 0.10784 -0.06214 0.000001000.00000 67 D21 0.07292 0.11389 0.000001000.00000 68 D22 -0.00062 -0.00293 0.000001000.00000 69 D23 0.00157 0.00989 0.000001000.00000 70 D24 0.00274 0.00976 0.000001000.00000 71 D25 -0.06789 -0.00540 0.000001000.00000 72 D26 -0.06571 0.00742 0.000001000.00000 73 D27 -0.06453 0.00729 0.000001000.00000 74 D28 0.07136 0.00240 0.000001000.00000 75 D29 0.07355 0.01522 0.000001000.00000 76 D30 0.07472 0.01508 0.000001000.00000 77 D31 -0.18321 -0.02403 0.000001000.00000 78 D32 -0.07767 -0.03203 0.000001000.00000 79 D33 -0.22921 -0.12553 0.000001000.00000 80 D34 -0.12367 -0.13353 0.000001000.00000 81 D35 -0.10947 0.03824 0.000001000.00000 82 D36 -0.00393 0.03024 0.000001000.00000 83 D37 0.10196 -0.07991 0.000001000.00000 84 D38 0.20420 0.00193 0.000001000.00000 85 D39 0.02947 -0.11184 0.000001000.00000 86 D40 -0.00719 -0.07351 0.000001000.00000 87 D41 0.09505 0.00833 0.000001000.00000 88 D42 -0.07968 -0.10544 0.000001000.00000 RFO step: Lambda0=4.549761154D-07 Lambda=-6.26357660D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01002464 RMS(Int)= 0.00004390 Iteration 2 RMS(Cart)= 0.00005444 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61329 -0.00001 0.00000 0.00175 0.00175 2.61504 R2 4.01494 0.00128 0.00000 -0.00985 -0.00985 4.00509 R3 2.02982 0.00009 0.00000 0.00041 0.00041 2.03023 R4 2.03054 -0.00023 0.00000 -0.00068 -0.00068 2.02986 R5 2.61111 0.00017 0.00000 0.00195 0.00196 2.61307 R6 2.03533 -0.00061 0.00000 -0.00059 -0.00059 2.03475 R7 4.00953 0.00107 0.00000 -0.00477 -0.00477 4.00476 R8 2.03115 -0.00021 0.00000 -0.00081 -0.00081 2.03034 R9 2.02925 0.00011 0.00000 0.00051 0.00051 2.02976 R10 2.61374 0.00029 0.00000 0.00155 0.00155 2.61529 R11 2.02977 0.00011 0.00000 0.00042 0.00042 2.03018 R12 2.03045 -0.00019 0.00000 -0.00058 -0.00058 2.02987 R13 2.61019 0.00003 0.00000 0.00251 0.00251 2.61271 R14 2.03535 -0.00061 0.00000 -0.00055 -0.00055 2.03480 R15 2.03123 -0.00025 0.00000 -0.00090 -0.00090 2.03033 R16 2.02928 0.00010 0.00000 0.00055 0.00055 2.02983 A1 1.81073 -0.00018 0.00000 0.00057 0.00052 1.81124 A2 2.08023 0.00006 0.00000 0.00201 0.00201 2.08224 A3 2.07847 -0.00002 0.00000 -0.00344 -0.00344 2.07502 A4 1.76708 0.00040 0.00000 0.00184 0.00186 1.76894 A5 1.59786 -0.00031 0.00000 0.00378 0.00380 1.60167 A6 1.99943 0.00000 0.00000 -0.00195 -0.00196 1.99747 A7 2.11497 0.00114 0.00000 0.00013 0.00012 2.11509 A8 2.05149 -0.00048 0.00000 0.00027 0.00027 2.05176 A9 2.05264 -0.00061 0.00000 -0.00070 -0.00069 2.05195 A10 1.80407 -0.00007 0.00000 0.00198 0.00194 1.80601 A11 2.06627 0.00004 0.00000 0.00060 0.00060 2.06687 A12 2.09272 0.00002 0.00000 -0.00137 -0.00138 2.09134 A13 1.61106 -0.00025 0.00000 0.00187 0.00187 1.61293 A14 1.75585 0.00029 0.00000 0.00104 0.00107 1.75692 A15 2.00142 -0.00006 0.00000 -0.00176 -0.00176 1.99966 A16 1.81221 -0.00021 0.00000 -0.00077 -0.00082 1.81139 A17 1.77214 0.00025 0.00000 -0.00323 -0.00321 1.76893 A18 1.59288 0.00000 0.00000 0.00653 0.00655 1.59943 A19 2.08085 0.00004 0.00000 0.00172 0.00173 2.08257 A20 2.07714 -0.00004 0.00000 -0.00205 -0.00205 2.07509 A21 1.99913 -0.00002 0.00000 -0.00098 -0.00098 1.99815 A22 2.11565 0.00111 0.00000 0.00048 0.00046 2.11611 A23 2.05265 -0.00059 0.00000 -0.00065 -0.00064 2.05201 A24 2.05146 -0.00049 0.00000 0.00000 0.00001 2.05147 A25 1.80359 -0.00014 0.00000 0.00257 0.00253 1.80612 A26 1.61146 -0.00032 0.00000 0.00091 0.00092 1.61238 A27 1.75313 0.00036 0.00000 0.00440 0.00442 1.75755 A28 2.06863 0.00002 0.00000 -0.00049 -0.00049 2.06814 A29 2.09240 0.00002 0.00000 -0.00142 -0.00143 2.09097 A30 2.00087 0.00000 0.00000 -0.00221 -0.00222 1.99864 D1 1.09654 -0.00025 0.00000 0.00584 0.00583 1.10237 D2 -1.65912 -0.00022 0.00000 0.00685 0.00685 -1.65227 D3 3.04273 0.00015 0.00000 0.00950 0.00949 3.05222 D4 0.28708 0.00018 0.00000 0.01050 0.01050 0.29758 D5 -0.64304 0.00024 0.00000 0.00216 0.00217 -0.64087 D6 2.88449 0.00027 0.00000 0.00317 0.00318 2.88767 D7 0.06360 -0.00017 0.00000 -0.01566 -0.01566 0.04794 D8 -2.03174 -0.00007 0.00000 -0.01589 -0.01589 -2.04763 D9 2.23415 -0.00005 0.00000 -0.01441 -0.01441 2.21974 D10 -2.10223 -0.00034 0.00000 -0.01890 -0.01890 -2.12114 D11 2.08561 -0.00024 0.00000 -0.01914 -0.01913 2.06648 D12 0.06831 -0.00022 0.00000 -0.01766 -0.01765 0.05066 D13 2.16643 -0.00032 0.00000 -0.01802 -0.01802 2.14841 D14 0.07109 -0.00021 0.00000 -0.01825 -0.01825 0.05284 D15 -1.94621 -0.00019 0.00000 -0.01677 -0.01677 -1.96298 D16 -1.15765 0.00040 0.00000 0.00905 0.00907 -1.14857 D17 0.58950 0.00007 0.00000 0.01264 0.01264 0.60214 D18 -3.09116 0.00008 0.00000 0.00700 0.00702 -3.08414 D19 1.59776 0.00040 0.00000 0.00825 0.00826 1.60602 D20 -2.93828 0.00007 0.00000 0.01184 0.01183 -2.92645 D21 -0.33575 0.00008 0.00000 0.00620 0.00621 -0.32954 D22 0.06507 -0.00022 0.00000 -0.01551 -0.01550 0.04957 D23 -2.10425 -0.00029 0.00000 -0.01568 -0.01568 -2.11993 D24 2.16528 -0.00030 0.00000 -0.01583 -0.01582 2.14946 D25 -2.02776 -0.00017 0.00000 -0.01705 -0.01705 -2.04481 D26 2.08610 -0.00025 0.00000 -0.01723 -0.01723 2.06887 D27 0.07244 -0.00026 0.00000 -0.01737 -0.01737 0.05507 D28 2.23728 -0.00010 0.00000 -0.01581 -0.01581 2.22147 D29 0.06796 -0.00017 0.00000 -0.01599 -0.01599 0.05197 D30 -1.94570 -0.00018 0.00000 -0.01613 -0.01613 -1.96183 D31 1.09531 -0.00019 0.00000 0.00554 0.00553 1.10084 D32 -1.66199 -0.00015 0.00000 0.00604 0.00604 -1.65595 D33 3.04914 0.00000 0.00000 0.00181 0.00180 3.05094 D34 0.29184 0.00004 0.00000 0.00232 0.00231 0.29415 D35 -0.63875 -0.00004 0.00000 -0.00110 -0.00109 -0.63984 D36 2.88713 0.00000 0.00000 -0.00060 -0.00058 2.88655 D37 -1.15541 0.00037 0.00000 0.00839 0.00841 -1.14700 D38 0.59273 -0.00009 0.00000 0.01083 0.01083 0.60356 D39 -3.08505 0.00000 0.00000 0.00177 0.00179 -3.08326 D40 1.60215 0.00030 0.00000 0.00775 0.00776 1.60990 D41 -2.93290 -0.00015 0.00000 0.01019 0.01018 -2.92272 D42 -0.32750 -0.00006 0.00000 0.00114 0.00115 -0.32635 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.033787 0.001800 NO RMS Displacement 0.010022 0.001200 NO Predicted change in Energy=-3.133884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513803 -1.122358 -2.071923 2 6 0 1.752148 -0.128893 -1.138553 3 6 0 1.081261 -0.106370 0.070359 4 6 0 -0.931463 0.251282 -0.488347 5 6 0 -0.890847 0.273115 -1.871529 6 6 0 -0.521004 -0.844974 -2.595844 7 1 0 -0.796237 -1.813213 -2.220198 8 1 0 -0.445359 -0.787025 -3.665748 9 1 0 1.989446 -1.065442 -3.033563 10 1 0 1.323617 -2.122219 -1.728531 11 1 0 2.171783 0.797229 -1.492920 12 1 0 0.833469 -1.042772 0.535235 13 1 0 1.243996 0.703733 0.756612 14 1 0 -0.795096 1.231852 -2.352244 15 1 0 -1.141178 1.159251 0.046247 16 1 0 -1.260343 -0.643204 0.007184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383820 0.000000 3 C 2.410124 1.382775 0.000000 4 C 3.220858 2.787305 2.119227 0.000000 5 C 2.787444 2.772054 2.793590 1.383950 0.000000 6 C 2.119404 2.793508 3.197097 2.410767 1.382584 7 H 2.415688 3.240549 3.418328 2.698099 2.117378 8 H 2.547752 3.413046 4.092964 3.377907 2.131098 9 H 1.074350 2.127086 3.373270 4.091894 3.382032 10 H 1.074155 2.122512 2.712635 3.500993 3.265260 11 H 2.110212 1.076741 2.109400 3.307168 3.130134 12 H 2.695637 2.116769 1.074411 2.416047 3.239959 13 H 3.377575 2.131464 1.074101 2.547010 3.413226 14 H 3.309365 3.132591 3.343734 2.110504 1.076769 15 H 4.091614 3.381479 2.557657 1.074326 2.127384 16 H 3.499737 3.263791 2.403184 1.074160 2.122671 6 7 8 9 10 6 C 0.000000 7 H 1.074407 0.000000 8 H 1.074140 1.807151 0.000000 9 H 2.557844 2.996790 2.530899 0.000000 10 H 2.405455 2.197954 2.943608 1.806436 0.000000 11 H 3.341313 4.019015 3.752395 2.424122 3.049274 12 H 3.417218 3.292710 4.398758 3.751415 2.555404 13 H 4.093004 4.399883 4.963220 4.248659 3.764078 14 H 2.108950 3.047927 2.433818 3.673612 4.015937 15 H 3.373748 3.753838 4.248654 4.922935 4.471364 16 H 2.713501 2.558427 3.765012 4.470521 3.446309 11 12 13 14 15 11 H 0.000000 12 H 3.047966 0.000000 13 H 2.435144 1.807711 0.000000 14 H 3.119248 4.020407 3.755236 0.000000 15 H 3.670941 2.997873 2.530054 2.424418 0.000000 16 H 4.013060 2.196029 2.940680 3.049458 1.806812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092135 -1.183422 0.156533 2 6 0 1.385218 0.041622 -0.416466 3 6 0 1.026484 1.225385 0.201663 4 6 0 -1.091857 1.183877 0.156615 5 6 0 -1.385585 -0.041635 -0.415367 6 6 0 -1.026369 -1.225578 0.201707 7 1 0 -1.047260 -1.271136 1.274944 8 1 0 -1.217695 -2.162285 -0.287937 9 1 0 1.310036 -2.083935 -0.387363 10 1 0 1.150075 -1.284024 1.224396 11 1 0 1.556223 0.066306 -1.479254 12 1 0 1.048079 1.268842 1.274978 13 1 0 1.217363 2.162532 -0.287226 14 1 0 -1.560182 -0.066836 -1.477587 15 1 0 -1.309484 2.084207 -0.387647 16 1 0 -1.147314 1.284838 1.224580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5384284 3.7979058 2.3990868 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2600788439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602633339 A.U. after 11 cycles Convg = 0.5381D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001930629 0.000722484 0.000222194 2 6 -0.000684616 -0.001135890 0.000308775 3 6 0.002179233 0.000468116 -0.000193936 4 6 -0.001224444 0.000874112 -0.001180073 5 6 -0.000205368 -0.000933916 0.000828166 6 6 -0.001595807 0.001064405 -0.000714664 7 1 0.000403101 -0.000260507 0.000082582 8 1 -0.000094024 0.000351024 0.000069790 9 1 0.000112694 -0.000175054 0.000116906 10 1 -0.000592193 0.000030443 0.000274518 11 1 -0.000180212 -0.000286221 0.000160071 12 1 -0.000462522 0.000035663 0.000169746 13 1 0.000214569 0.000093845 -0.000236796 14 1 0.000122527 -0.000336837 0.000207043 15 1 -0.000282840 -0.000150086 -0.000004586 16 1 0.000359272 -0.000361580 -0.000109735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179233 RMS 0.000684714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001354861 RMS 0.000356293 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16816 0.00329 0.01410 0.01832 0.02066 Eigenvalues --- 0.02619 0.04147 0.04421 0.05284 0.06176 Eigenvalues --- 0.06278 0.06455 0.06599 0.06873 0.07093 Eigenvalues --- 0.07859 0.08064 0.08260 0.08450 0.08718 Eigenvalues --- 0.09895 0.10006 0.14889 0.14901 0.15984 Eigenvalues --- 0.18378 0.19254 0.29823 0.34341 0.34352 Eigenvalues --- 0.34366 0.34439 0.34452 0.34537 0.34545 Eigenvalues --- 0.34572 0.34599 0.38526 0.39382 0.40572 Eigenvalues --- 0.40669 0.481081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.60692 -0.57335 0.17919 0.17719 -0.14962 R10 D34 D33 D39 D21 1 -0.14941 -0.13058 -0.12531 -0.11175 0.11024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03993 0.17719 -0.00004 -0.16816 2 R2 -0.49850 -0.57335 -0.00039 0.00329 3 R3 -0.00169 0.00059 0.00006 0.01410 4 R4 -0.00211 -0.00302 -0.00029 0.01832 5 R5 -0.05297 -0.14962 -0.00010 0.02066 6 R6 -0.00357 0.00826 0.00033 0.02619 7 R7 0.33936 0.60692 0.00000 0.04147 8 R8 -0.00683 -0.00014 0.00001 0.04421 9 R9 -0.00734 -0.00047 0.00006 0.05284 10 R10 -0.04482 -0.14941 0.00006 0.06176 11 R11 -0.00748 -0.00259 -0.00004 0.06278 12 R12 -0.00670 -0.00255 0.00001 0.06455 13 R13 0.02330 0.17919 0.00004 0.06599 14 R14 -0.00357 0.00694 0.00001 0.06873 15 R15 -0.00205 -0.00216 -0.00033 0.07093 16 R16 -0.00174 0.00066 -0.00011 0.07859 17 A1 0.17484 0.10253 -0.00017 0.08064 18 A2 -0.05227 -0.03184 -0.00013 0.08260 19 A3 -0.01336 -0.02156 -0.00014 0.08450 20 A4 -0.00844 -0.01215 -0.00004 0.08718 21 A5 -0.00365 0.02005 -0.00010 0.09895 22 A6 -0.02379 -0.00640 -0.00022 0.10006 23 A7 -0.02745 -0.01944 0.00007 0.14889 24 A8 -0.01813 0.01187 0.00000 0.14901 25 A9 -0.01106 0.00984 -0.00005 0.15984 26 A10 0.02719 -0.10452 0.00110 0.18378 27 A11 0.05766 0.03603 0.00004 0.19254 28 A12 0.07564 0.04525 0.00133 0.29823 29 A13 0.00886 -0.05326 0.00002 0.34341 30 A14 -0.05213 -0.00788 0.00008 0.34352 31 A15 -0.13147 0.00558 0.00021 0.34366 32 A16 -0.01681 -0.10759 0.00005 0.34439 33 A17 -0.03476 -0.03749 0.00017 0.34452 34 A18 -0.05906 -0.00679 0.00001 0.34537 35 A19 0.01796 0.04362 0.00014 0.34545 36 A20 0.02293 0.03152 -0.00017 0.34572 37 A21 0.01675 0.00638 0.00001 0.34599 38 A22 -0.00309 -0.01297 0.00014 0.38526 39 A23 -0.02506 0.00335 0.00047 0.39382 40 A24 -0.00761 0.01059 0.00121 0.40572 41 A25 0.15025 0.08882 0.00086 0.40669 42 A26 0.01601 0.03133 -0.00223 0.48108 43 A27 -0.01072 -0.01473 0.000001000.00000 44 A28 -0.01605 -0.02314 0.000001000.00000 45 A29 -0.04230 -0.02588 0.000001000.00000 46 A30 -0.02569 -0.00710 0.000001000.00000 47 D1 -0.15027 0.06207 0.000001000.00000 48 D2 0.01502 0.05310 0.000001000.00000 49 D3 -0.06356 0.10337 0.000001000.00000 50 D4 0.10174 0.09440 0.000001000.00000 51 D5 -0.24671 -0.01621 0.000001000.00000 52 D6 -0.08142 -0.02518 0.000001000.00000 53 D7 0.00579 0.00893 0.000001000.00000 54 D8 -0.01034 0.00709 0.000001000.00000 55 D9 0.01382 0.00920 0.000001000.00000 56 D10 -0.00433 0.00744 0.000001000.00000 57 D11 -0.02046 0.00560 0.000001000.00000 58 D12 0.00370 0.00771 0.000001000.00000 59 D13 0.02208 0.01084 0.000001000.00000 60 D14 0.00595 0.00899 0.000001000.00000 61 D15 0.03011 0.01111 0.000001000.00000 62 D16 0.22991 0.03883 0.000001000.00000 63 D17 0.27630 -0.07414 0.000001000.00000 64 D18 0.23977 0.10084 0.000001000.00000 65 D19 0.06309 0.04824 0.000001000.00000 66 D20 0.10948 -0.06473 0.000001000.00000 67 D21 0.07295 0.11024 0.000001000.00000 68 D22 -0.00244 -0.00208 0.000001000.00000 69 D23 -0.00036 0.01000 0.000001000.00000 70 D24 0.00077 0.00980 0.000001000.00000 71 D25 -0.07047 -0.00416 0.000001000.00000 72 D26 -0.06838 0.00792 0.000001000.00000 73 D27 -0.06725 0.00773 0.000001000.00000 74 D28 0.06962 0.00338 0.000001000.00000 75 D29 0.07170 0.01546 0.000001000.00000 76 D30 0.07283 0.01527 0.000001000.00000 77 D31 -0.18194 -0.02428 0.000001000.00000 78 D32 -0.07651 -0.02955 0.000001000.00000 79 D33 -0.22832 -0.12531 0.000001000.00000 80 D34 -0.12289 -0.13058 0.000001000.00000 81 D35 -0.10925 0.03776 0.000001000.00000 82 D36 -0.00382 0.03249 0.000001000.00000 83 D37 0.10220 -0.07981 0.000001000.00000 84 D38 0.20518 0.00238 0.000001000.00000 85 D39 0.02978 -0.11175 0.000001000.00000 86 D40 -0.00688 -0.07607 0.000001000.00000 87 D41 0.09610 0.00611 0.000001000.00000 88 D42 -0.07931 -0.10802 0.000001000.00000 RFO step: Lambda0=8.212539399D-09 Lambda=-8.84171965D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01520483 RMS(Int)= 0.00009218 Iteration 2 RMS(Cart)= 0.00012120 RMS(Int)= 0.00002766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61504 -0.00073 0.00000 -0.00176 -0.00176 2.61328 R2 4.00509 0.00129 0.00000 -0.00522 -0.00522 3.99988 R3 2.03023 -0.00006 0.00000 -0.00032 -0.00032 2.02991 R4 2.02986 0.00016 0.00000 0.00099 0.00099 2.03085 R5 2.61307 -0.00087 0.00000 -0.00129 -0.00129 2.61178 R6 2.03475 -0.00037 0.00000 0.00011 0.00011 2.03486 R7 4.00476 0.00135 0.00000 0.00030 0.00031 4.00506 R8 2.03034 0.00015 0.00000 0.00063 0.00063 2.03097 R9 2.02976 -0.00005 0.00000 -0.00014 -0.00014 2.02961 R10 2.61529 -0.00090 0.00000 -0.00254 -0.00254 2.61275 R11 2.03018 -0.00007 0.00000 -0.00042 -0.00042 2.02977 R12 2.02987 0.00014 0.00000 0.00082 0.00082 2.03069 R13 2.61271 -0.00072 0.00000 -0.00088 -0.00089 2.61182 R14 2.03480 -0.00038 0.00000 0.00010 0.00010 2.03490 R15 2.03033 0.00016 0.00000 0.00073 0.00073 2.03107 R16 2.02983 -0.00006 0.00000 -0.00012 -0.00012 2.02971 A1 1.81124 -0.00003 0.00000 0.00037 0.00028 1.81152 A2 2.08224 -0.00006 0.00000 0.00120 0.00121 2.08346 A3 2.07502 0.00006 0.00000 -0.00218 -0.00217 2.07285 A4 1.76894 0.00028 0.00000 0.00005 0.00010 1.76905 A5 1.60167 -0.00043 0.00000 0.00086 0.00088 1.60254 A6 1.99747 0.00010 0.00000 0.00023 0.00023 1.99770 A7 2.11509 0.00076 0.00000 -0.00072 -0.00077 2.11432 A8 2.05176 -0.00036 0.00000 0.00107 0.00108 2.05284 A9 2.05195 -0.00039 0.00000 0.00117 0.00118 2.05314 A10 1.80601 -0.00002 0.00000 0.00197 0.00187 1.80789 A11 2.06687 0.00013 0.00000 0.00277 0.00278 2.06965 A12 2.09134 -0.00009 0.00000 -0.00234 -0.00233 2.08902 A13 1.61293 -0.00050 0.00000 -0.00532 -0.00530 1.60763 A14 1.75692 0.00035 0.00000 0.00228 0.00232 1.75924 A15 1.99966 0.00005 0.00000 0.00009 0.00009 1.99974 A16 1.81139 -0.00001 0.00000 -0.00057 -0.00067 1.81072 A17 1.76893 0.00030 0.00000 -0.00284 -0.00279 1.76614 A18 1.59943 -0.00035 0.00000 0.00088 0.00089 1.60033 A19 2.08257 -0.00012 0.00000 0.00128 0.00129 2.08387 A20 2.07509 0.00007 0.00000 -0.00101 -0.00100 2.07408 A21 1.99815 0.00008 0.00000 0.00107 0.00106 1.99920 A22 2.11611 0.00072 0.00000 -0.00036 -0.00042 2.11569 A23 2.05201 -0.00040 0.00000 0.00067 0.00070 2.05270 A24 2.05147 -0.00033 0.00000 0.00112 0.00114 2.05261 A25 1.80612 -0.00001 0.00000 0.00308 0.00298 1.80911 A26 1.61238 -0.00048 0.00000 -0.00403 -0.00401 1.60837 A27 1.75755 0.00032 0.00000 0.00472 0.00477 1.76233 A28 2.06814 0.00009 0.00000 0.00177 0.00178 2.06992 A29 2.09097 -0.00010 0.00000 -0.00344 -0.00344 2.08753 A30 1.99864 0.00010 0.00000 -0.00032 -0.00033 1.99831 D1 1.10237 -0.00030 0.00000 0.01060 0.01056 1.11293 D2 -1.65227 -0.00022 0.00000 0.00596 0.00594 -1.64632 D3 3.05222 -0.00001 0.00000 0.01151 0.01148 3.06370 D4 0.29758 0.00008 0.00000 0.00687 0.00686 0.30444 D5 -0.64087 0.00021 0.00000 0.01010 0.01010 -0.63077 D6 2.88767 0.00030 0.00000 0.00546 0.00548 2.89315 D7 0.04794 -0.00013 0.00000 -0.02405 -0.02406 0.02388 D8 -2.04763 -0.00007 0.00000 -0.02526 -0.02526 -2.07289 D9 2.21974 -0.00011 0.00000 -0.02465 -0.02465 2.19509 D10 -2.12114 -0.00017 0.00000 -0.02556 -0.02557 -2.14670 D11 2.06648 -0.00011 0.00000 -0.02677 -0.02677 2.03971 D12 0.05066 -0.00015 0.00000 -0.02615 -0.02615 0.02451 D13 2.14841 -0.00020 0.00000 -0.02601 -0.02602 2.12239 D14 0.05284 -0.00015 0.00000 -0.02722 -0.02722 0.02562 D15 -1.96298 -0.00019 0.00000 -0.02660 -0.02660 -1.98958 D16 -1.14857 0.00047 0.00000 0.01250 0.01253 -1.13604 D17 0.60214 -0.00009 0.00000 0.00830 0.00830 0.61044 D18 -3.08414 0.00009 0.00000 0.00939 0.00942 -3.07471 D19 1.60602 0.00039 0.00000 0.01713 0.01713 1.62315 D20 -2.92645 -0.00017 0.00000 0.01292 0.01290 -2.91355 D21 -0.32954 0.00001 0.00000 0.01401 0.01402 -0.31552 D22 0.04957 -0.00017 0.00000 -0.02358 -0.02358 0.02599 D23 -2.11993 -0.00016 0.00000 -0.02353 -0.02353 -2.14346 D24 2.14946 -0.00020 0.00000 -0.02447 -0.02447 2.12498 D25 -2.04481 -0.00016 0.00000 -0.02524 -0.02523 -2.07005 D26 2.06887 -0.00015 0.00000 -0.02519 -0.02519 2.04369 D27 0.05507 -0.00018 0.00000 -0.02613 -0.02613 0.02894 D28 2.22147 -0.00014 0.00000 -0.02443 -0.02442 2.19705 D29 0.05197 -0.00013 0.00000 -0.02438 -0.02438 0.02760 D30 -1.96183 -0.00016 0.00000 -0.02532 -0.02532 -1.98715 D31 1.10084 -0.00028 0.00000 0.00964 0.00961 1.11045 D32 -1.65595 -0.00016 0.00000 0.00524 0.00523 -1.65072 D33 3.05094 0.00004 0.00000 0.00632 0.00629 3.05723 D34 0.29415 0.00015 0.00000 0.00192 0.00191 0.29606 D35 -0.63984 0.00012 0.00000 0.00929 0.00929 -0.63056 D36 2.88655 0.00023 0.00000 0.00489 0.00491 2.89145 D37 -1.14700 0.00044 0.00000 0.01241 0.01243 -1.13457 D38 0.60356 -0.00011 0.00000 0.01005 0.01005 0.61362 D39 -3.08326 0.00010 0.00000 0.00599 0.00603 -3.07723 D40 1.60990 0.00031 0.00000 0.01672 0.01672 1.62662 D41 -2.92272 -0.00024 0.00000 0.01436 0.01434 -2.90838 D42 -0.32635 -0.00003 0.00000 0.01030 0.01032 -0.31604 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.045375 0.001800 NO RMS Displacement 0.015201 0.001200 NO Predicted change in Energy=-4.488878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508499 -1.129674 -2.065364 2 6 0 1.753126 -0.130168 -1.141497 3 6 0 1.085159 -0.095711 0.067972 4 6 0 -0.932543 0.239842 -0.487090 5 6 0 -0.891852 0.274324 -1.868669 6 6 0 -0.517695 -0.835663 -2.602277 7 1 0 -0.796722 -1.808835 -2.241356 8 1 0 -0.437587 -0.763125 -3.670901 9 1 0 1.989616 -1.089454 -3.024934 10 1 0 1.305873 -2.123630 -1.710496 11 1 0 2.179777 0.790098 -1.502852 12 1 0 0.840263 -1.026210 0.546793 13 1 0 1.247431 0.724454 0.742157 14 1 0 -0.803860 1.237784 -2.341476 15 1 0 -1.151393 1.139987 0.056553 16 1 0 -1.250093 -0.664027 -0.000328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382890 0.000000 3 C 2.408198 1.382093 0.000000 4 C 3.213286 2.788902 2.119389 0.000000 5 C 2.787756 2.772778 2.792145 1.382609 0.000000 6 C 2.116643 2.790740 3.201077 2.408906 1.382116 7 H 2.409621 3.244893 3.436460 2.700551 2.118370 8 H 2.549384 3.405546 4.091866 3.374549 2.128543 9 H 1.074181 2.126850 3.372185 4.092272 3.391119 10 H 1.074680 2.120775 2.706311 3.477532 3.256562 11 H 2.110109 1.076801 2.109581 3.319802 3.136040 12 H 2.698259 2.118143 1.074743 2.411357 3.244390 13 H 3.374629 2.129380 1.074025 2.549154 3.405226 14 H 3.320858 3.138378 3.339466 2.109785 1.076821 15 H 4.090100 3.388931 2.555239 1.074106 2.126786 16 H 3.477215 3.256776 2.404381 1.074595 2.121211 6 7 8 9 10 6 C 0.000000 7 H 1.074795 0.000000 8 H 1.074075 1.807232 0.000000 9 H 2.555319 2.982479 2.532800 0.000000 10 H 2.404065 2.191304 2.955302 1.806868 0.000000 11 H 3.335894 4.019874 3.736781 2.426028 3.049039 12 H 3.434675 3.326558 4.414867 3.752631 2.552739 13 H 4.090828 4.415593 4.952501 4.246419 3.759057 14 H 2.109286 3.048271 2.430055 3.699548 4.018483 15 H 3.372558 3.755227 4.245618 4.932738 4.451047 16 H 2.708505 2.557016 3.760730 4.452520 3.404126 11 12 13 14 15 11 H 0.000000 12 H 3.048658 0.000000 13 H 2.431798 1.807977 0.000000 14 H 3.131421 4.021306 3.738996 0.000000 15 H 3.694707 2.983193 2.529245 2.425054 0.000000 16 H 4.016972 2.190914 2.952421 3.049095 1.807607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075346 -1.193013 0.167316 2 6 0 1.386034 0.021542 -0.416390 3 6 0 1.042697 1.214852 0.190496 4 6 0 -1.076458 1.193397 0.167446 5 6 0 -1.386409 -0.021606 -0.415053 6 6 0 -1.041057 -1.215140 0.190301 7 1 0 -1.069160 -1.274911 1.263064 8 1 0 -1.241307 -2.142735 -0.312796 9 1 0 1.290692 -2.102478 -0.362178 10 1 0 1.121989 -1.279466 1.237497 11 1 0 1.563317 0.034175 -1.478422 12 1 0 1.070025 1.272613 1.263339 13 1 0 1.239986 2.143341 -0.312011 14 1 0 -1.567351 -0.034492 -1.476485 15 1 0 -1.288387 2.102311 -0.364216 16 1 0 -1.120719 1.281458 1.237511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446473 3.7987811 2.4003927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3387686395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602692916 A.U. after 11 cycles Convg = 0.5173D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001680835 -0.000292882 -0.000404796 2 6 -0.000201769 -0.000649465 0.000807085 3 6 0.002126041 0.000397017 0.000486257 4 6 -0.001757830 0.000862854 -0.000574274 5 6 -0.000650345 -0.000271183 0.000842797 6 6 -0.001224908 -0.000007797 -0.001317477 7 1 0.000368907 0.000130068 0.000032895 8 1 -0.000079565 0.000094791 -0.000067932 9 1 0.000027406 -0.000127643 -0.000057982 10 1 -0.000290138 0.000304425 0.000060082 11 1 -0.000415279 -0.000280930 0.000101009 12 1 -0.000292763 0.000267257 -0.000116781 13 1 0.000228781 0.000019643 0.000003790 14 1 0.000381510 -0.000390007 0.000264137 15 1 -0.000314495 -0.000062026 0.000112016 16 1 0.000413613 0.000005879 -0.000170826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126041 RMS 0.000633330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001770298 RMS 0.000351707 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16961 0.00285 0.01426 0.01609 0.02035 Eigenvalues --- 0.02950 0.04145 0.04406 0.05276 0.06149 Eigenvalues --- 0.06275 0.06453 0.06586 0.06874 0.06952 Eigenvalues --- 0.07769 0.07985 0.08230 0.08425 0.08727 Eigenvalues --- 0.09899 0.10048 0.14865 0.14922 0.15613 Eigenvalues --- 0.16029 0.19259 0.26902 0.34341 0.34352 Eigenvalues --- 0.34364 0.34438 0.34451 0.34537 0.34544 Eigenvalues --- 0.34571 0.34599 0.37215 0.38540 0.39530 Eigenvalues --- 0.40635 0.470171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60256 -0.57932 0.17972 0.17771 -0.15078 R5 D34 D33 D21 D39 1 -0.15060 -0.13071 -0.12491 0.11240 -0.10972 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04009 0.17771 0.00048 -0.16961 2 R2 -0.49833 -0.57932 -0.00031 0.00285 3 R3 -0.00171 0.00066 -0.00009 0.01426 4 R4 -0.00196 -0.00248 0.00119 0.01609 5 R5 -0.05314 -0.15060 0.00005 0.02035 6 R6 -0.00354 0.00815 -0.00081 0.02950 7 R7 0.33913 0.60256 0.00007 0.04145 8 R8 -0.00673 0.00005 0.00037 0.04406 9 R9 -0.00733 -0.00047 0.00010 0.05276 10 R10 -0.04470 -0.15078 0.00003 0.06149 11 R11 -0.00750 -0.00263 -0.00001 0.06275 12 R12 -0.00657 -0.00229 0.00004 0.06453 13 R13 0.02301 0.17972 0.00029 0.06586 14 R14 -0.00354 0.00684 0.00006 0.06874 15 R15 -0.00194 -0.00168 -0.00029 0.06952 16 R16 -0.00173 0.00081 -0.00037 0.07769 17 A1 0.17478 0.10443 -0.00014 0.07985 18 A2 -0.05273 -0.03339 -0.00012 0.08230 19 A3 -0.01324 -0.02221 -0.00004 0.08425 20 A4 -0.00842 -0.01072 -0.00006 0.08727 21 A5 -0.00328 0.02297 -0.00013 0.09899 22 A6 -0.02380 -0.00762 0.00028 0.10048 23 A7 -0.02617 -0.01736 -0.00040 0.14865 24 A8 -0.01827 0.01072 0.00003 0.14922 25 A9 -0.01134 0.00900 0.00146 0.15613 26 A10 0.02693 -0.10226 -0.00038 0.16029 27 A11 0.05825 0.03647 0.00005 0.19259 28 A12 0.07531 0.04369 0.00167 0.26902 29 A13 0.00875 -0.05524 -0.00003 0.34341 30 A14 -0.05147 -0.00525 -0.00012 0.34352 31 A15 -0.13205 0.00497 -0.00018 0.34364 32 A16 -0.01695 -0.10594 -0.00013 0.34438 33 A17 -0.03488 -0.03541 -0.00015 0.34451 34 A18 -0.05893 -0.00786 -0.00002 0.34537 35 A19 0.01799 0.04288 -0.00021 0.34544 36 A20 0.02267 0.03097 0.00011 0.34571 37 A21 0.01675 0.00579 -0.00001 0.34599 38 A22 -0.00387 -0.01335 -0.00143 0.37215 39 A23 -0.02418 0.00385 -0.00023 0.38540 40 A24 -0.00711 0.01065 -0.00058 0.39530 41 A25 0.15008 0.09142 0.00005 0.40635 42 A26 0.01621 0.03232 0.00034 0.47017 43 A27 -0.01028 -0.01129 0.000001000.00000 44 A28 -0.01622 -0.02387 0.000001000.00000 45 A29 -0.04277 -0.02782 0.000001000.00000 46 A30 -0.02591 -0.00860 0.000001000.00000 47 D1 -0.14920 0.06002 0.000001000.00000 48 D2 0.01570 0.05096 0.000001000.00000 49 D3 -0.06243 0.10384 0.000001000.00000 50 D4 0.10248 0.09479 0.000001000.00000 51 D5 -0.24562 -0.02236 0.000001000.00000 52 D6 -0.08072 -0.03142 0.000001000.00000 53 D7 0.00160 0.00324 0.000001000.00000 54 D8 -0.01403 0.00154 0.000001000.00000 55 D9 0.01020 0.00438 0.000001000.00000 56 D10 -0.00814 0.00197 0.000001000.00000 57 D11 -0.02378 0.00028 0.000001000.00000 58 D12 0.00046 0.00311 0.000001000.00000 59 D13 0.01821 0.00575 0.000001000.00000 60 D14 0.00258 0.00406 0.000001000.00000 61 D15 0.02681 0.00689 0.000001000.00000 62 D16 0.23116 0.04535 0.000001000.00000 63 D17 0.27756 -0.06883 0.000001000.00000 64 D18 0.24031 0.10298 0.000001000.00000 65 D19 0.06477 0.05476 0.000001000.00000 66 D20 0.11116 -0.05941 0.000001000.00000 67 D21 0.07392 0.11240 0.000001000.00000 68 D22 -0.00525 -0.00522 0.000001000.00000 69 D23 -0.00324 0.00565 0.000001000.00000 70 D24 -0.00227 0.00603 0.000001000.00000 71 D25 -0.07367 -0.00804 0.000001000.00000 72 D26 -0.07165 0.00283 0.000001000.00000 73 D27 -0.07069 0.00321 0.000001000.00000 74 D28 0.06667 0.00019 0.000001000.00000 75 D29 0.06868 0.01106 0.000001000.00000 76 D30 0.06964 0.01144 0.000001000.00000 77 D31 -0.18053 -0.02719 0.000001000.00000 78 D32 -0.07571 -0.03299 0.000001000.00000 79 D33 -0.22717 -0.12491 0.000001000.00000 80 D34 -0.12235 -0.13071 0.000001000.00000 81 D35 -0.10788 0.03520 0.000001000.00000 82 D36 -0.00306 0.02940 0.000001000.00000 83 D37 0.10280 -0.07281 0.000001000.00000 84 D38 0.20615 0.01205 0.000001000.00000 85 D39 0.03049 -0.10972 0.000001000.00000 86 D40 -0.00558 -0.06843 0.000001000.00000 87 D41 0.09777 0.01643 0.000001000.00000 88 D42 -0.07789 -0.10534 0.000001000.00000 RFO step: Lambda0=1.350648504D-06 Lambda=-1.82950568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01433394 RMS(Int)= 0.00010609 Iteration 2 RMS(Cart)= 0.00011727 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61328 0.00043 0.00000 -0.00162 -0.00160 2.61168 R2 3.99988 0.00124 0.00000 0.04026 0.04026 4.04013 R3 2.02991 0.00006 0.00000 -0.00037 -0.00037 2.02954 R4 2.03085 -0.00021 0.00000 -0.00116 -0.00116 2.02969 R5 2.61178 -0.00025 0.00000 -0.00043 -0.00044 2.61133 R6 2.03486 -0.00044 0.00000 -0.00031 -0.00031 2.03455 R7 4.00506 0.00177 0.00000 0.03647 0.03647 4.04153 R8 2.03097 -0.00022 0.00000 -0.00130 -0.00130 2.02967 R9 2.02961 0.00005 0.00000 -0.00022 -0.00022 2.02939 R10 2.61275 -0.00016 0.00000 -0.00089 -0.00088 2.61187 R11 2.02977 0.00007 0.00000 -0.00023 -0.00023 2.02954 R12 2.03069 -0.00020 0.00000 -0.00101 -0.00101 2.02968 R13 2.61182 0.00055 0.00000 -0.00026 -0.00027 2.61155 R14 2.03490 -0.00043 0.00000 -0.00021 -0.00021 2.03469 R15 2.03107 -0.00020 0.00000 -0.00133 -0.00133 2.02974 R16 2.02971 0.00007 0.00000 -0.00022 -0.00022 2.02949 A1 1.81152 -0.00011 0.00000 -0.00673 -0.00676 1.80476 A2 2.08346 0.00006 0.00000 0.00467 0.00461 2.08807 A3 2.07285 0.00000 0.00000 0.00155 0.00149 2.07434 A4 1.76905 0.00014 0.00000 -0.00414 -0.00410 1.76495 A5 1.60254 -0.00023 0.00000 -0.00703 -0.00704 1.59551 A6 1.99770 0.00004 0.00000 0.00323 0.00317 2.00087 A7 2.11432 0.00109 0.00000 0.00699 0.00691 2.12123 A8 2.05284 -0.00051 0.00000 -0.00043 -0.00047 2.05238 A9 2.05314 -0.00058 0.00000 -0.00064 -0.00069 2.05245 A10 1.80789 -0.00016 0.00000 -0.00366 -0.00372 1.80417 A11 2.06965 0.00005 0.00000 0.00414 0.00408 2.07373 A12 2.08902 0.00000 0.00000 0.00053 0.00053 2.08955 A13 1.60763 -0.00031 0.00000 -0.01052 -0.01049 1.59714 A14 1.75924 0.00035 0.00000 0.00102 0.00105 1.76029 A15 1.99974 0.00001 0.00000 0.00216 0.00213 2.00187 A16 1.81072 -0.00017 0.00000 -0.00620 -0.00623 1.80449 A17 1.76614 0.00030 0.00000 -0.00272 -0.00267 1.76347 A18 1.60033 -0.00024 0.00000 -0.00609 -0.00610 1.59422 A19 2.08387 0.00000 0.00000 0.00418 0.00415 2.08801 A20 2.07408 0.00005 0.00000 0.00117 0.00113 2.07522 A21 1.99920 0.00001 0.00000 0.00246 0.00242 2.00163 A22 2.11569 0.00104 0.00000 0.00687 0.00680 2.12249 A23 2.05270 -0.00054 0.00000 -0.00081 -0.00084 2.05186 A24 2.05261 -0.00052 0.00000 -0.00062 -0.00066 2.05195 A25 1.80911 -0.00015 0.00000 -0.00459 -0.00465 1.80445 A26 1.60837 -0.00028 0.00000 -0.01091 -0.01087 1.59750 A27 1.76233 0.00024 0.00000 -0.00023 -0.00021 1.76212 A28 2.06992 0.00003 0.00000 0.00464 0.00457 2.07449 A29 2.08753 0.00003 0.00000 0.00094 0.00093 2.08847 A30 1.99831 0.00004 0.00000 0.00269 0.00265 2.00096 D1 1.11293 -0.00024 0.00000 0.01706 0.01703 1.12996 D2 -1.64632 -0.00010 0.00000 0.00003 0.00001 -1.64632 D3 3.06370 -0.00011 0.00000 0.00943 0.00940 3.07309 D4 0.30444 0.00004 0.00000 -0.00759 -0.00762 0.29682 D5 -0.63077 0.00010 0.00000 0.02894 0.02895 -0.60183 D6 2.89315 0.00024 0.00000 0.01191 0.01193 2.90508 D7 0.02388 -0.00006 0.00000 -0.02039 -0.02040 0.00348 D8 -2.07289 0.00002 0.00000 -0.02110 -0.02112 -2.09401 D9 2.19509 0.00002 0.00000 -0.02130 -0.02131 2.17378 D10 -2.14670 -0.00014 0.00000 -0.02100 -0.02100 -2.16770 D11 2.03971 -0.00006 0.00000 -0.02171 -0.02172 2.01799 D12 0.02451 -0.00007 0.00000 -0.02191 -0.02192 0.00260 D13 2.12239 -0.00015 0.00000 -0.02211 -0.02210 2.10029 D14 0.02562 -0.00007 0.00000 -0.02282 -0.02282 0.00280 D15 -1.98958 -0.00008 0.00000 -0.02302 -0.02302 -2.01260 D16 -1.13604 0.00035 0.00000 0.00196 0.00197 -1.13408 D17 0.61044 -0.00010 0.00000 -0.01132 -0.01134 0.59910 D18 -3.07471 0.00003 0.00000 0.00301 0.00302 -3.07169 D19 1.62315 0.00022 0.00000 0.01904 0.01903 1.64219 D20 -2.91355 -0.00023 0.00000 0.00576 0.00573 -2.90782 D21 -0.31552 -0.00010 0.00000 0.02008 0.02009 -0.29543 D22 0.02599 -0.00011 0.00000 -0.02054 -0.02055 0.00544 D23 -2.14346 -0.00017 0.00000 -0.02149 -0.02149 -2.16494 D24 2.12498 -0.00016 0.00000 -0.02225 -0.02224 2.10275 D25 -2.07005 -0.00004 0.00000 -0.02104 -0.02106 -2.09111 D26 2.04369 -0.00010 0.00000 -0.02198 -0.02199 2.02169 D27 0.02894 -0.00009 0.00000 -0.02274 -0.02275 0.00620 D28 2.19705 -0.00002 0.00000 -0.02098 -0.02100 2.17605 D29 0.02760 -0.00008 0.00000 -0.02192 -0.02193 0.00567 D30 -1.98715 -0.00007 0.00000 -0.02268 -0.02268 -2.00983 D31 1.11045 -0.00025 0.00000 0.01756 0.01753 1.12798 D32 -1.65072 -0.00007 0.00000 0.00181 0.00178 -1.64894 D33 3.05723 0.00001 0.00000 0.01185 0.01182 3.06905 D34 0.29606 0.00019 0.00000 -0.00390 -0.00393 0.29213 D35 -0.63056 0.00012 0.00000 0.02815 0.02815 -0.60241 D36 2.89145 0.00029 0.00000 0.01239 0.01240 2.90386 D37 -1.13457 0.00032 0.00000 0.00220 0.00220 -1.13237 D38 0.61362 -0.00009 0.00000 -0.01193 -0.01196 0.60166 D39 -3.07723 0.00011 0.00000 0.00527 0.00528 -3.07195 D40 1.62662 0.00014 0.00000 0.01791 0.01791 1.64453 D41 -2.90838 -0.00027 0.00000 0.00378 0.00375 -2.90463 D42 -0.31604 -0.00007 0.00000 0.02098 0.02099 -0.29504 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.041693 0.001800 NO RMS Displacement 0.014360 0.001200 NO Predicted change in Energy=-9.236199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515355 -1.139281 -2.058720 2 6 0 1.755965 -0.132548 -1.142950 3 6 0 1.096924 -0.086843 0.070767 4 6 0 -0.943191 0.232555 -0.485920 5 6 0 -0.895319 0.275143 -1.866575 6 6 0 -0.525881 -0.827748 -2.612899 7 1 0 -0.800054 -1.805688 -2.263418 8 1 0 -0.437052 -0.742003 -3.679736 9 1 0 1.997198 -1.110816 -3.018126 10 1 0 1.294463 -2.126424 -1.697644 11 1 0 2.189585 0.782089 -1.509782 12 1 0 0.848521 -1.010141 0.560065 13 1 0 1.258109 0.742868 0.733244 14 1 0 -0.813658 1.242300 -2.332667 15 1 0 -1.169334 1.126048 0.065417 16 1 0 -1.243635 -0.679520 -0.004819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382041 0.000000 3 C 2.411933 1.381859 0.000000 4 C 3.224916 2.801862 2.138687 0.000000 5 C 2.801582 2.778336 2.802384 1.382142 0.000000 6 C 2.137946 2.801941 3.222499 2.412971 1.381974 7 H 2.418081 3.253933 3.464300 2.708215 2.120476 8 H 2.568544 3.408232 4.104703 3.377337 2.128884 9 H 1.073985 2.128728 3.376429 4.106410 3.407874 10 H 1.074068 2.120428 2.706694 3.469892 3.254413 11 H 2.108929 1.076639 2.108811 3.341342 3.146574 12 H 2.705435 2.119879 1.074056 2.418390 3.252924 13 H 3.376940 2.129394 1.073907 2.567587 3.408090 14 H 3.342345 3.147792 3.345659 2.108753 1.076709 15 H 4.105025 3.406111 2.570419 1.073984 2.128783 16 H 3.470146 3.254554 2.415615 1.074060 2.121047 6 7 8 9 10 6 C 0.000000 7 H 1.074092 0.000000 8 H 1.073958 1.808080 0.000000 9 H 2.571044 2.979438 2.549378 0.000000 10 H 2.416175 2.193164 2.973795 1.808029 0.000000 11 H 3.343979 4.025233 3.732396 2.428003 3.048932 12 H 3.462650 3.364930 4.438526 3.759394 2.557773 13 H 4.104404 4.439725 4.955079 4.249138 3.760768 14 H 2.108659 3.048805 2.427732 3.729332 4.024391 15 H 3.377088 3.762303 4.248768 4.953657 4.444913 16 H 2.709100 2.562478 3.762911 4.446238 3.376556 11 12 13 14 15 11 H 0.000000 12 H 3.048739 0.000000 13 H 2.429064 1.808534 0.000000 14 H 3.147761 4.025448 3.733827 0.000000 15 H 3.725841 2.979886 2.546625 2.427103 0.000000 16 H 4.023458 2.192150 2.970968 3.049123 1.808460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073033 -1.203245 0.176630 2 6 0 1.388965 0.004859 -0.415579 3 6 0 1.065482 1.208673 0.180847 4 6 0 -1.073195 1.203784 0.176686 5 6 0 -1.389353 -0.004878 -0.414497 6 6 0 -1.064901 -1.209170 0.180702 7 1 0 -1.091339 -1.281728 1.252014 8 1 0 -1.267556 -2.128810 -0.335610 9 1 0 1.281797 -2.119916 -0.342576 10 1 0 1.101819 -1.278650 1.247660 11 1 0 1.572580 0.007287 -1.476442 12 1 0 1.091532 1.279097 1.252275 13 1 0 1.266664 2.129187 -0.334379 14 1 0 -1.575147 -0.007268 -1.475052 15 1 0 -1.279925 2.119930 -0.344255 16 1 0 -1.100613 1.280729 1.247636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344786 3.7608740 2.3815710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8365744805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602787989 A.U. after 12 cycles Convg = 0.2991D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148642 0.000549448 -0.000019110 2 6 0.000483125 -0.000777370 0.000708015 3 6 0.000370558 0.000517812 -0.000588454 4 6 0.000110891 0.000338601 -0.000831124 5 6 -0.001047536 -0.000455594 0.000392884 6 6 0.000136659 0.000627850 -0.000093457 7 1 0.000119962 -0.000099325 0.000173979 8 1 -0.000202769 0.000072146 -0.000014185 9 1 0.000037452 0.000032271 0.000027328 10 1 -0.000110568 -0.000075298 0.000106314 11 1 -0.000584534 -0.000110081 -0.000058190 12 1 -0.000163124 -0.000087706 0.000020845 13 1 0.000281666 -0.000053469 0.000011788 14 1 0.000569654 -0.000303876 0.000262484 15 1 -0.000179382 -0.000035742 -0.000073453 16 1 0.000029303 -0.000139668 -0.000025663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047536 RMS 0.000361333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000808023 RMS 0.000183568 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17004 0.00310 0.01429 0.01593 0.02022 Eigenvalues --- 0.02669 0.04099 0.04368 0.05255 0.06153 Eigenvalues --- 0.06314 0.06431 0.06572 0.06859 0.06902 Eigenvalues --- 0.07771 0.07980 0.08221 0.08423 0.08741 Eigenvalues --- 0.09850 0.10014 0.14951 0.15011 0.15630 Eigenvalues --- 0.15947 0.19244 0.27033 0.34341 0.34352 Eigenvalues --- 0.34365 0.34438 0.34451 0.34537 0.34544 Eigenvalues --- 0.34572 0.34599 0.37271 0.38569 0.39525 Eigenvalues --- 0.40658 0.471121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60503 -0.57598 0.17970 0.17793 -0.15114 R5 D34 D33 D21 D39 1 -0.15077 -0.13499 -0.12379 0.11687 -0.10962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03989 0.17793 0.00013 -0.17004 2 R2 -0.49735 -0.57598 -0.00004 0.00310 3 R3 -0.00183 0.00067 -0.00006 0.01429 4 R4 -0.00219 -0.00242 0.00012 0.01593 5 R5 -0.05352 -0.15077 -0.00002 0.02022 6 R6 -0.00365 0.00836 0.00013 0.02669 7 R7 0.34449 0.60503 0.00004 0.04099 8 R8 -0.00699 0.00001 0.00017 0.04368 9 R9 -0.00747 -0.00051 -0.00003 0.05255 10 R10 -0.04486 -0.15114 0.00006 0.06153 11 R11 -0.00763 -0.00265 0.00000 0.06314 12 R12 -0.00680 -0.00233 -0.00002 0.06431 13 R13 0.02306 0.17970 -0.00008 0.06572 14 R14 -0.00363 0.00704 -0.00008 0.06859 15 R15 -0.00218 -0.00160 -0.00021 0.06902 16 R16 -0.00183 0.00081 0.00001 0.07771 17 A1 0.17460 0.10424 -0.00001 0.07980 18 A2 -0.05138 -0.03312 -0.00004 0.08221 19 A3 -0.01111 -0.02004 0.00001 0.08423 20 A4 -0.00847 -0.01161 -0.00003 0.08741 21 A5 -0.00566 0.02229 -0.00017 0.09850 22 A6 -0.02282 -0.00691 -0.00018 0.10014 23 A7 -0.02367 -0.01598 -0.00014 0.14951 24 A8 -0.01785 0.01068 0.00004 0.15011 25 A9 -0.01072 0.00930 0.00045 0.15630 26 A10 0.02558 -0.10282 -0.00014 0.15947 27 A11 0.05854 0.03601 0.00009 0.19244 28 A12 0.07474 0.04361 0.00061 0.27033 29 A13 0.00689 -0.05800 0.00002 0.34341 30 A14 -0.05056 -0.00496 0.00009 0.34352 31 A15 -0.13063 0.00484 0.00015 0.34365 32 A16 -0.01724 -0.10654 0.00004 0.34438 33 A17 -0.03548 -0.03409 0.00011 0.34451 34 A18 -0.06033 -0.01109 0.00002 0.34537 35 A19 0.01835 0.04277 0.00012 0.34544 36 A20 0.02203 0.03040 -0.00007 0.34572 37 A21 0.01645 0.00534 0.00002 0.34599 38 A22 -0.00392 -0.01400 -0.00080 0.37271 39 A23 -0.02225 0.00515 0.00009 0.38569 40 A24 -0.00683 0.01164 -0.00023 0.39525 41 A25 0.15037 0.09112 -0.00001 0.40658 42 A26 0.01352 0.03146 -0.00117 0.47112 43 A27 -0.01013 -0.01188 0.000001000.00000 44 A28 -0.01463 -0.02264 0.000001000.00000 45 A29 -0.04156 -0.02695 0.000001000.00000 46 A30 -0.02501 -0.00799 0.000001000.00000 47 D1 -0.14869 0.06039 0.000001000.00000 48 D2 0.01417 0.04593 0.000001000.00000 49 D3 -0.06092 0.10346 0.000001000.00000 50 D4 0.10194 0.08900 0.000001000.00000 51 D5 -0.24250 -0.02169 0.000001000.00000 52 D6 -0.07964 -0.03615 0.000001000.00000 53 D7 -0.00201 0.00248 0.000001000.00000 54 D8 -0.01615 0.00148 0.000001000.00000 55 D9 0.00767 0.00398 0.000001000.00000 56 D10 -0.01181 0.00209 0.000001000.00000 57 D11 -0.02596 0.00110 0.000001000.00000 58 D12 -0.00214 0.00360 0.000001000.00000 59 D13 0.01393 0.00548 0.000001000.00000 60 D14 -0.00022 0.00448 0.000001000.00000 61 D15 0.02360 0.00698 0.000001000.00000 62 D16 0.23271 0.04436 0.000001000.00000 63 D17 0.27553 -0.07397 0.000001000.00000 64 D18 0.24226 0.10214 0.000001000.00000 65 D19 0.06842 0.05909 0.000001000.00000 66 D20 0.11124 -0.05924 0.000001000.00000 67 D21 0.07797 0.11687 0.000001000.00000 68 D22 -0.00765 -0.00364 0.000001000.00000 69 D23 -0.00605 0.00609 0.000001000.00000 70 D24 -0.00499 0.00719 0.000001000.00000 71 D25 -0.07493 -0.00700 0.000001000.00000 72 D26 -0.07333 0.00273 0.000001000.00000 73 D27 -0.07228 0.00382 0.000001000.00000 74 D28 0.06356 0.00170 0.000001000.00000 75 D29 0.06516 0.01142 0.000001000.00000 76 D30 0.06622 0.01252 0.000001000.00000 77 D31 -0.18005 -0.02684 0.000001000.00000 78 D32 -0.07668 -0.03804 0.000001000.00000 79 D33 -0.22760 -0.12379 0.000001000.00000 80 D34 -0.12422 -0.13499 0.000001000.00000 81 D35 -0.10529 0.03997 0.000001000.00000 82 D36 -0.00192 0.02877 0.000001000.00000 83 D37 0.10391 -0.07320 0.000001000.00000 84 D38 0.20501 0.01115 0.000001000.00000 85 D39 0.03064 -0.10962 0.000001000.00000 86 D40 -0.00254 -0.06330 0.000001000.00000 87 D41 0.09856 0.02106 0.000001000.00000 88 D42 -0.07581 -0.09972 0.000001000.00000 RFO step: Lambda0=1.019484002D-07 Lambda=-1.25785828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207776 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61168 -0.00042 0.00000 -0.00116 -0.00116 2.61052 R2 4.04013 0.00013 0.00000 0.00245 0.00245 4.04258 R3 2.02954 -0.00001 0.00000 -0.00008 -0.00008 2.02945 R4 2.02969 0.00013 0.00000 0.00035 0.00035 2.03004 R5 2.61133 -0.00066 0.00000 -0.00117 -0.00117 2.61017 R6 2.03455 -0.00031 0.00000 -0.00055 -0.00055 2.03400 R7 4.04153 0.00037 0.00000 0.00237 0.00237 4.04391 R8 2.02967 0.00012 0.00000 0.00034 0.00034 2.03001 R9 2.02939 0.00001 0.00000 0.00000 0.00000 2.02939 R10 2.61187 -0.00081 0.00000 -0.00175 -0.00175 2.61011 R11 2.02954 -0.00003 0.00000 -0.00014 -0.00014 2.02940 R12 2.02968 0.00010 0.00000 0.00029 0.00029 2.02997 R13 2.61155 -0.00048 0.00000 -0.00123 -0.00123 2.61032 R14 2.03469 -0.00034 0.00000 -0.00065 -0.00065 2.03404 R15 2.02974 0.00012 0.00000 0.00029 0.00029 2.03003 R16 2.02949 0.00000 0.00000 -0.00004 -0.00004 2.02945 A1 1.80476 0.00002 0.00000 -0.00052 -0.00052 1.80424 A2 2.08807 -0.00003 0.00000 0.00030 0.00030 2.08837 A3 2.07434 -0.00002 0.00000 0.00008 0.00008 2.07442 A4 1.76495 0.00004 0.00000 -0.00126 -0.00126 1.76369 A5 1.59551 -0.00007 0.00000 -0.00084 -0.00084 1.59466 A6 2.00087 0.00005 0.00000 0.00098 0.00098 2.00185 A7 2.12123 0.00031 0.00000 0.00111 0.00111 2.12234 A8 2.05238 -0.00018 0.00000 -0.00074 -0.00074 2.05164 A9 2.05245 -0.00020 0.00000 -0.00073 -0.00073 2.05172 A10 1.80417 -0.00006 0.00000 -0.00029 -0.00030 1.80387 A11 2.07373 0.00002 0.00000 0.00039 0.00039 2.07412 A12 2.08955 -0.00008 0.00000 -0.00051 -0.00051 2.08903 A13 1.59714 -0.00011 0.00000 -0.00196 -0.00196 1.59519 A14 1.76029 0.00025 0.00000 0.00143 0.00143 1.76172 A15 2.00187 0.00002 0.00000 0.00055 0.00055 2.00242 A16 1.80449 0.00004 0.00000 -0.00042 -0.00042 1.80407 A17 1.76347 0.00012 0.00000 0.00001 0.00001 1.76348 A18 1.59422 -0.00005 0.00000 -0.00052 -0.00052 1.59370 A19 2.08801 -0.00008 0.00000 0.00026 0.00026 2.08827 A20 2.07522 -0.00001 0.00000 -0.00036 -0.00036 2.07485 A21 2.00163 0.00003 0.00000 0.00058 0.00058 2.00221 A22 2.12249 0.00030 0.00000 0.00062 0.00062 2.12311 A23 2.05186 -0.00018 0.00000 -0.00053 -0.00053 2.05133 A24 2.05195 -0.00019 0.00000 -0.00061 -0.00061 2.05134 A25 1.80445 0.00001 0.00000 -0.00027 -0.00027 1.80418 A26 1.59750 -0.00013 0.00000 -0.00202 -0.00201 1.59549 A27 1.76212 0.00015 0.00000 0.00042 0.00042 1.76253 A28 2.07449 -0.00001 0.00000 0.00037 0.00036 2.07485 A29 2.08847 -0.00007 0.00000 -0.00035 -0.00035 2.08812 A30 2.00096 0.00006 0.00000 0.00095 0.00095 2.00191 D1 1.12996 -0.00017 0.00000 0.00135 0.00135 1.13131 D2 -1.64632 0.00008 0.00000 0.00261 0.00261 -1.64371 D3 3.07309 -0.00011 0.00000 -0.00045 -0.00045 3.07265 D4 0.29682 0.00014 0.00000 0.00081 0.00081 0.29763 D5 -0.60183 -0.00009 0.00000 0.00264 0.00264 -0.59919 D6 2.90508 0.00016 0.00000 0.00390 0.00390 2.90898 D7 0.00348 -0.00001 0.00000 -0.00263 -0.00263 0.00085 D8 -2.09401 0.00004 0.00000 -0.00238 -0.00238 -2.09639 D9 2.17378 -0.00001 0.00000 -0.00294 -0.00294 2.17083 D10 -2.16770 0.00000 0.00000 -0.00222 -0.00222 -2.16992 D11 2.01799 0.00004 0.00000 -0.00196 -0.00196 2.01603 D12 0.00260 -0.00001 0.00000 -0.00253 -0.00253 0.00006 D13 2.10029 -0.00004 0.00000 -0.00287 -0.00287 2.09741 D14 0.00280 0.00000 0.00000 -0.00262 -0.00262 0.00018 D15 -2.01260 -0.00005 0.00000 -0.00319 -0.00319 -2.01579 D16 -1.13408 0.00021 0.00000 0.00154 0.00154 -1.13254 D17 0.59910 0.00005 0.00000 -0.00084 -0.00084 0.59827 D18 -3.07169 -0.00002 0.00000 0.00021 0.00021 -3.07148 D19 1.64219 -0.00003 0.00000 0.00028 0.00028 1.64246 D20 -2.90782 -0.00020 0.00000 -0.00210 -0.00210 -2.90992 D21 -0.29543 -0.00026 0.00000 -0.00105 -0.00105 -0.29648 D22 0.00544 -0.00004 0.00000 -0.00345 -0.00345 0.00199 D23 -2.16494 -0.00002 0.00000 -0.00356 -0.00356 -2.16851 D24 2.10275 -0.00005 0.00000 -0.00404 -0.00404 2.09870 D25 -2.09111 -0.00002 0.00000 -0.00323 -0.00323 -2.09434 D26 2.02169 0.00000 0.00000 -0.00335 -0.00335 2.01834 D27 0.00620 -0.00003 0.00000 -0.00383 -0.00383 0.00236 D28 2.17605 -0.00004 0.00000 -0.00353 -0.00353 2.17252 D29 0.00567 -0.00002 0.00000 -0.00365 -0.00365 0.00202 D30 -2.00983 -0.00006 0.00000 -0.00413 -0.00413 -2.01396 D31 1.12798 -0.00015 0.00000 0.00220 0.00220 1.13018 D32 -1.64894 0.00011 0.00000 0.00395 0.00395 -1.64499 D33 3.06905 -0.00001 0.00000 0.00204 0.00204 3.07109 D34 0.29213 0.00025 0.00000 0.00379 0.00379 0.29592 D35 -0.60241 -0.00011 0.00000 0.00319 0.00319 -0.59922 D36 2.90386 0.00014 0.00000 0.00494 0.00494 2.90880 D37 -1.13237 0.00017 0.00000 0.00072 0.00072 -1.13165 D38 0.60166 0.00003 0.00000 -0.00172 -0.00172 0.59994 D39 -3.07195 0.00001 0.00000 0.00056 0.00056 -3.07139 D40 1.64453 -0.00008 0.00000 -0.00102 -0.00102 1.64352 D41 -2.90463 -0.00023 0.00000 -0.00345 -0.00345 -2.90808 D42 -0.29504 -0.00025 0.00000 -0.00118 -0.00118 -0.29622 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.006449 0.001800 NO RMS Displacement 0.002078 0.001200 NO Predicted change in Energy=-6.239436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515398 -1.140242 -2.057522 2 6 0 1.755909 -0.133237 -1.142950 3 6 0 1.097966 -0.085341 0.070574 4 6 0 -0.943857 0.231094 -0.486366 5 6 0 -0.895372 0.274936 -1.866031 6 6 0 -0.526333 -0.826430 -2.613594 7 1 0 -0.799461 -1.805194 -2.265131 8 1 0 -0.436774 -0.738590 -3.680180 9 1 0 1.996721 -1.112571 -3.017163 10 1 0 1.292078 -2.126753 -1.695663 11 1 0 2.188288 0.781016 -1.511339 12 1 0 0.848568 -1.007707 0.561515 13 1 0 1.260145 0.745664 0.731182 14 1 0 -0.811454 1.242321 -2.330455 15 1 0 -1.171695 1.123537 0.065832 16 1 0 -1.242129 -0.682510 -0.006472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381429 0.000000 3 C 2.411609 1.381240 0.000000 4 C 3.224443 2.802246 2.139943 0.000000 5 C 2.802001 2.778263 2.802434 1.381213 0.000000 6 C 2.139244 2.802132 3.223712 2.412009 1.381320 7 H 2.417402 3.253405 3.466070 2.707642 2.120240 8 H 2.570082 3.407616 4.104914 3.376074 2.128071 9 H 1.073941 2.128323 3.375956 4.105773 3.408003 10 H 1.074252 2.120079 2.706407 3.467168 3.253010 11 H 2.107683 1.076346 2.107563 3.341155 3.144978 12 H 2.705842 2.119710 1.074235 2.417740 3.252611 13 H 3.376191 2.128526 1.073906 2.569987 3.407838 14 H 3.341458 3.145423 3.342681 2.107315 1.076367 15 H 4.105338 3.407566 2.571531 1.073912 2.128045 16 H 3.467027 3.252924 2.416318 1.074214 2.120118 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.073938 1.808742 0.000000 9 H 2.571099 2.977233 2.549775 0.000000 10 H 2.416621 2.191399 2.975606 1.808715 0.000000 11 H 3.341858 4.022850 3.728810 2.426907 3.048325 12 H 3.464756 3.367775 4.440328 3.759813 2.558090 13 H 4.104938 4.441480 4.954056 4.248020 3.760502 14 H 2.107414 3.048238 2.426140 3.728664 4.022247 15 H 3.376120 3.761570 4.247380 4.954180 4.442683 16 H 2.707427 2.560842 3.761366 4.442900 3.370669 11 12 13 14 15 11 H 0.000000 12 H 3.048131 0.000000 13 H 2.427262 1.809003 0.000000 14 H 3.143598 4.022660 3.729855 0.000000 15 H 3.727502 2.978148 2.549378 2.426123 0.000000 16 H 4.021727 2.190747 2.974087 3.048172 1.808866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071003 -1.204873 0.177888 2 6 0 1.389047 0.001680 -0.414920 3 6 0 1.068700 1.206734 0.179258 4 6 0 -1.071242 1.205069 0.177885 5 6 0 -1.389214 -0.001584 -0.414258 6 6 0 -1.068239 -1.206938 0.179158 7 1 0 -1.094052 -1.280935 1.250541 8 1 0 -1.272317 -2.125114 -0.339154 9 1 0 1.277457 -2.122416 -0.340612 10 1 0 1.097346 -1.279010 1.249255 11 1 0 1.571213 0.002454 -1.475738 12 1 0 1.094156 1.279077 1.250753 13 1 0 1.272108 2.125600 -0.338027 14 1 0 -1.572381 -0.002347 -1.474926 15 1 0 -1.277265 2.122262 -0.341342 16 1 0 -1.096591 1.279906 1.249189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370728 3.7597907 2.3815693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8671600052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602796284 A.U. after 10 cycles Convg = 0.5514D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107323 0.000105431 -0.000251736 2 6 0.000597463 -0.000436830 0.000447154 3 6 0.000020694 0.000287206 -0.000064751 4 6 0.000041842 0.000151108 -0.000002190 5 6 -0.000866518 -0.000117034 0.000028139 6 6 0.000319670 0.000042716 -0.000265045 7 1 0.000022738 0.000032388 0.000023300 8 1 -0.000171179 -0.000034253 -0.000018506 9 1 0.000074449 -0.000039456 0.000041247 10 1 0.000034643 0.000024012 0.000003669 11 1 -0.000351093 0.000064244 -0.000101923 12 1 -0.000028916 0.000050513 0.000021274 13 1 0.000173250 -0.000074939 0.000052568 14 1 0.000389626 -0.000048261 0.000095671 15 1 -0.000123591 -0.000024668 0.000007677 16 1 -0.000025755 0.000017825 -0.000016549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866518 RMS 0.000218377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301671 RMS 0.000087510 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 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 --- -0.16970 0.00251 0.01360 0.01579 0.02021 Eigenvalues --- 0.02613 0.04078 0.04228 0.05248 0.06153 Eigenvalues --- 0.06318 0.06432 0.06564 0.06848 0.06914 Eigenvalues --- 0.07789 0.07985 0.08214 0.08425 0.08743 Eigenvalues --- 0.09802 0.10067 0.14625 0.15002 0.15123 Eigenvalues --- 0.15912 0.19238 0.26671 0.34341 0.34355 Eigenvalues --- 0.34375 0.34439 0.34455 0.34537 0.34552 Eigenvalues --- 0.34571 0.34599 0.37026 0.38581 0.39500 Eigenvalues --- 0.40660 0.474771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60929 -0.57177 0.17966 0.17762 -0.15139 R5 D34 D33 D21 D39 1 -0.15066 -0.12958 -0.11992 0.11672 -0.10863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03977 0.17762 0.00012 -0.16970 2 R2 -0.49755 -0.57177 -0.00019 0.00251 3 R3 -0.00185 0.00051 -0.00010 0.01360 4 R4 -0.00215 -0.00243 0.00010 0.01579 5 R5 -0.05373 -0.15066 -0.00001 0.02021 6 R6 -0.00373 0.00838 -0.00013 0.02613 7 R7 0.34488 0.60929 0.00005 0.04078 8 R8 -0.00695 0.00000 -0.00008 0.04228 9 R9 -0.00748 -0.00057 -0.00003 0.05248 10 R10 -0.04507 -0.15139 0.00000 0.06153 11 R11 -0.00767 -0.00277 -0.00001 0.06318 12 R12 -0.00677 -0.00228 0.00000 0.06432 13 R13 0.02290 0.17966 -0.00001 0.06564 14 R14 -0.00372 0.00704 -0.00003 0.06848 15 R15 -0.00215 -0.00166 -0.00003 0.06914 16 R16 -0.00185 0.00070 -0.00008 0.07789 17 A1 0.17468 0.10295 -0.00004 0.07985 18 A2 -0.05119 -0.03211 -0.00005 0.08214 19 A3 -0.01086 -0.01945 -0.00001 0.08425 20 A4 -0.00853 -0.01433 -0.00001 0.08743 21 A5 -0.00599 0.02069 -0.00007 0.09802 22 A6 -0.02262 -0.00528 0.00003 0.10067 23 A7 -0.02350 -0.01422 0.00045 0.14625 24 A8 -0.01800 0.00972 0.00002 0.15002 25 A9 -0.01092 0.00840 -0.00023 0.15123 26 A10 0.02541 -0.10369 -0.00006 0.15912 27 A11 0.05859 0.03668 0.00004 0.19238 28 A12 0.07461 0.04354 0.00043 0.26671 29 A13 0.00652 -0.06184 0.00000 0.34341 30 A14 -0.05027 -0.00356 -0.00002 0.34355 31 A15 -0.13041 0.00575 -0.00003 0.34375 32 A16 -0.01727 -0.10827 -0.00001 0.34439 33 A17 -0.03549 -0.03478 -0.00002 0.34455 34 A18 -0.06050 -0.01255 0.00000 0.34537 35 A19 0.01839 0.04419 -0.00004 0.34552 36 A20 0.02195 0.02990 0.00000 0.34571 37 A21 0.01650 0.00620 0.00000 0.34599 38 A22 -0.00404 -0.01329 -0.00027 0.37026 39 A23 -0.02233 0.00464 -0.00007 0.38581 40 A24 -0.00687 0.01099 -0.00005 0.39500 41 A25 0.15046 0.09013 0.00000 0.40660 42 A26 0.01314 0.02810 0.00017 0.47477 43 A27 -0.01003 -0.01200 0.000001000.00000 44 A28 -0.01442 -0.02162 0.000001000.00000 45 A29 -0.04151 -0.02690 0.000001000.00000 46 A30 -0.02484 -0.00654 0.000001000.00000 47 D1 -0.14875 0.06424 0.000001000.00000 48 D2 0.01425 0.05033 0.000001000.00000 49 D3 -0.06093 0.10349 0.000001000.00000 50 D4 0.10208 0.08958 0.000001000.00000 51 D5 -0.24223 -0.01533 0.000001000.00000 52 D6 -0.07923 -0.02924 0.000001000.00000 53 D7 -0.00254 -0.00279 0.000001000.00000 54 D8 -0.01641 -0.00344 0.000001000.00000 55 D9 0.00729 -0.00167 0.000001000.00000 56 D10 -0.01225 -0.00245 0.000001000.00000 57 D11 -0.02612 -0.00309 0.000001000.00000 58 D12 -0.00242 -0.00132 0.000001000.00000 59 D13 0.01334 -0.00003 0.000001000.00000 60 D14 -0.00052 -0.00067 0.000001000.00000 61 D15 0.02318 0.00110 0.000001000.00000 62 D16 0.23311 0.04590 0.000001000.00000 63 D17 0.27529 -0.07731 0.000001000.00000 64 D18 0.24245 0.10255 0.000001000.00000 65 D19 0.06867 0.06007 0.000001000.00000 66 D20 0.11086 -0.06313 0.000001000.00000 67 D21 0.07802 0.11672 0.000001000.00000 68 D22 -0.00811 -0.00992 0.000001000.00000 69 D23 -0.00655 -0.00081 0.000001000.00000 70 D24 -0.00553 -0.00021 0.000001000.00000 71 D25 -0.07520 -0.01306 0.000001000.00000 72 D26 -0.07364 -0.00395 0.000001000.00000 73 D27 -0.07262 -0.00335 0.000001000.00000 74 D28 0.06305 -0.00456 0.000001000.00000 75 D29 0.06461 0.00454 0.000001000.00000 76 D30 0.06563 0.00515 0.000001000.00000 77 D31 -0.17998 -0.02156 0.000001000.00000 78 D32 -0.07638 -0.03122 0.000001000.00000 79 D33 -0.22756 -0.11992 0.000001000.00000 80 D34 -0.12396 -0.12958 0.000001000.00000 81 D35 -0.10499 0.04811 0.000001000.00000 82 D36 -0.00139 0.03845 0.000001000.00000 83 D37 0.10410 -0.07308 0.000001000.00000 84 D38 0.20483 0.00702 0.000001000.00000 85 D39 0.03067 -0.10863 0.000001000.00000 86 D40 -0.00259 -0.06469 0.000001000.00000 87 D41 0.09814 0.01541 0.000001000.00000 88 D42 -0.07602 -0.10024 0.000001000.00000 RFO step: Lambda0=8.619003360D-08 Lambda=-1.99718560D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00938883 RMS(Int)= 0.00003707 Iteration 2 RMS(Cart)= 0.00004906 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00012 0.00000 0.00121 0.00121 2.61173 R2 4.04258 0.00013 0.00000 0.00438 0.00438 4.04696 R3 2.02945 0.00000 0.00000 -0.00017 -0.00017 2.02929 R4 2.03004 -0.00003 0.00000 -0.00020 -0.00020 2.02984 R5 2.61017 0.00000 0.00000 0.00178 0.00178 2.61194 R6 2.03400 -0.00005 0.00000 0.00068 0.00068 2.03468 R7 4.04391 0.00030 0.00000 0.00362 0.00362 4.04753 R8 2.03001 -0.00003 0.00000 -0.00029 -0.00029 2.02972 R9 2.02939 0.00000 0.00000 0.00003 0.00003 2.02942 R10 2.61011 0.00006 0.00000 0.00169 0.00169 2.61180 R11 2.02940 0.00001 0.00000 0.00003 0.00003 2.02943 R12 2.02997 -0.00002 0.00000 -0.00002 -0.00002 2.02995 R13 2.61032 0.00017 0.00000 0.00241 0.00241 2.61273 R14 2.03404 -0.00005 0.00000 0.00067 0.00067 2.03471 R15 2.03003 -0.00003 0.00000 -0.00032 -0.00032 2.02971 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 A1 1.80424 0.00002 0.00000 -0.00049 -0.00053 1.80371 A2 2.08837 -0.00001 0.00000 0.00071 0.00071 2.08908 A3 2.07442 -0.00002 0.00000 -0.00063 -0.00063 2.07379 A4 1.76369 0.00005 0.00000 -0.00275 -0.00273 1.76096 A5 1.59466 0.00001 0.00000 0.00357 0.00357 1.59823 A6 2.00185 -0.00001 0.00000 -0.00019 -0.00019 2.00166 A7 2.12234 0.00025 0.00000 0.00209 0.00206 2.12440 A8 2.05164 -0.00014 0.00000 -0.00272 -0.00272 2.04892 A9 2.05172 -0.00015 0.00000 -0.00237 -0.00238 2.04934 A10 1.80387 -0.00003 0.00000 0.00110 0.00106 1.80493 A11 2.07412 0.00002 0.00000 0.00164 0.00164 2.07576 A12 2.08903 -0.00004 0.00000 -0.00247 -0.00247 2.08656 A13 1.59519 -0.00003 0.00000 -0.00174 -0.00173 1.59345 A14 1.76172 0.00015 0.00000 0.00434 0.00436 1.76608 A15 2.00242 -0.00002 0.00000 -0.00102 -0.00102 2.00140 A16 1.80407 -0.00003 0.00000 -0.00078 -0.00081 1.80326 A17 1.76348 0.00008 0.00000 -0.00155 -0.00153 1.76195 A18 1.59370 0.00002 0.00000 0.00258 0.00259 1.59629 A19 2.08827 -0.00002 0.00000 0.00175 0.00176 2.09002 A20 2.07485 0.00000 0.00000 -0.00109 -0.00109 2.07376 A21 2.00221 -0.00002 0.00000 -0.00083 -0.00083 2.00138 A22 2.12311 0.00024 0.00000 0.00083 0.00080 2.12391 A23 2.05133 -0.00013 0.00000 -0.00156 -0.00157 2.04976 A24 2.05134 -0.00015 0.00000 -0.00244 -0.00244 2.04889 A25 1.80418 -0.00002 0.00000 0.00050 0.00047 1.80465 A26 1.59549 -0.00001 0.00000 -0.00078 -0.00077 1.59472 A27 1.76253 0.00011 0.00000 0.00264 0.00266 1.76519 A28 2.07485 -0.00002 0.00000 0.00019 0.00019 2.07504 A29 2.08812 -0.00001 0.00000 -0.00072 -0.00072 2.08740 A30 2.00191 -0.00001 0.00000 -0.00069 -0.00069 2.00122 D1 1.13131 -0.00009 0.00000 0.00496 0.00495 1.13626 D2 -1.64371 0.00008 0.00000 0.01469 0.01469 -1.62902 D3 3.07265 -0.00003 0.00000 0.00152 0.00151 3.07416 D4 0.29763 0.00015 0.00000 0.01126 0.01125 0.30888 D5 -0.59919 -0.00011 0.00000 0.00123 0.00123 -0.59797 D6 2.90898 0.00006 0.00000 0.01096 0.01097 2.91994 D7 0.00085 0.00000 0.00000 -0.01365 -0.01365 -0.01280 D8 -2.09639 0.00002 0.00000 -0.01371 -0.01371 -2.11009 D9 2.17083 0.00002 0.00000 -0.01314 -0.01314 2.15769 D10 -2.16992 -0.00002 0.00000 -0.01307 -0.01307 -2.18299 D11 2.01603 0.00001 0.00000 -0.01313 -0.01313 2.00290 D12 0.00006 0.00001 0.00000 -0.01256 -0.01256 -0.01250 D13 2.09741 -0.00002 0.00000 -0.01336 -0.01336 2.08405 D14 0.00018 0.00001 0.00000 -0.01342 -0.01341 -0.01324 D15 -2.01579 0.00000 0.00000 -0.01285 -0.01285 -2.02864 D16 -1.13254 0.00012 0.00000 0.00886 0.00887 -1.12367 D17 0.59827 0.00007 0.00000 0.00799 0.00799 0.60625 D18 -3.07148 -0.00002 0.00000 0.00386 0.00387 -3.06761 D19 1.64246 -0.00005 0.00000 -0.00094 -0.00094 1.64152 D20 -2.90992 -0.00010 0.00000 -0.00182 -0.00182 -2.91174 D21 -0.29648 -0.00019 0.00000 -0.00594 -0.00594 -0.30242 D22 0.00199 -0.00002 0.00000 -0.01568 -0.01568 -0.01369 D23 -2.16851 -0.00002 0.00000 -0.01665 -0.01665 -2.18516 D24 2.09870 -0.00001 0.00000 -0.01620 -0.01620 2.08250 D25 -2.09434 -0.00002 0.00000 -0.01706 -0.01706 -2.11140 D26 2.01834 -0.00002 0.00000 -0.01803 -0.01803 2.00031 D27 0.00236 -0.00002 0.00000 -0.01758 -0.01758 -0.01522 D28 2.17252 -0.00001 0.00000 -0.01614 -0.01614 2.15638 D29 0.00202 -0.00001 0.00000 -0.01711 -0.01711 -0.01509 D30 -2.01396 0.00000 0.00000 -0.01666 -0.01666 -2.03062 D31 1.13018 -0.00010 0.00000 0.00703 0.00701 1.13719 D32 -1.64499 0.00009 0.00000 0.01728 0.01728 -1.62771 D33 3.07109 -0.00003 0.00000 0.00538 0.00537 3.07646 D34 0.29592 0.00016 0.00000 0.01564 0.01563 0.31156 D35 -0.59922 -0.00011 0.00000 0.00478 0.00478 -0.59444 D36 2.90880 0.00007 0.00000 0.01504 0.01504 2.92384 D37 -1.13165 0.00011 0.00000 0.00696 0.00696 -1.12468 D38 0.59994 0.00007 0.00000 0.00639 0.00639 0.60633 D39 -3.07139 -0.00001 0.00000 0.00366 0.00367 -3.06771 D40 1.64352 -0.00007 0.00000 -0.00312 -0.00312 1.64040 D41 -2.90808 -0.00011 0.00000 -0.00369 -0.00369 -2.91177 D42 -0.29622 -0.00019 0.00000 -0.00642 -0.00641 -0.30263 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.028411 0.001800 NO RMS Displacement 0.009389 0.001200 NO Predicted change in Energy=-1.000032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513938 -1.146236 -2.054122 2 6 0 1.757197 -0.135473 -1.143462 3 6 0 1.100202 -0.078107 0.071236 4 6 0 -0.946088 0.224438 -0.484393 5 6 0 -0.897015 0.275561 -1.864682 6 6 0 -0.526034 -0.821850 -2.619426 7 1 0 -0.802971 -1.802591 -2.280165 8 1 0 -0.433269 -0.725911 -3.685042 9 1 0 1.996158 -1.125426 -3.013388 10 1 0 1.286827 -2.129973 -1.687419 11 1 0 2.183772 0.778577 -1.520078 12 1 0 0.853900 -0.995505 0.572598 13 1 0 1.264973 0.758965 0.723513 14 1 0 -0.804324 1.245769 -2.322326 15 1 0 -1.180032 1.111610 0.073745 16 1 0 -1.239236 -0.693854 -0.010352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382071 0.000000 3 C 2.414378 1.382181 0.000000 4 C 3.224054 2.805647 2.141859 0.000000 5 C 2.805368 2.780998 2.803879 1.382106 0.000000 6 C 2.141561 2.804055 3.230705 2.414441 1.382598 7 H 2.418670 3.259729 3.482097 2.711849 2.121364 8 H 2.574527 3.406815 4.108626 3.377913 2.128783 9 H 1.073853 2.129257 3.378538 4.107890 3.413612 10 H 1.074145 2.120182 2.708847 3.460698 3.253795 11 H 2.106842 1.076704 2.107204 3.343012 3.140545 12 H 2.712568 2.121430 1.074080 2.417736 3.259087 13 H 3.377430 2.127887 1.073920 2.575567 3.406850 14 H 3.341851 3.139895 3.333018 2.107418 1.076724 15 H 4.108913 3.415278 2.571945 1.073928 2.129924 16 H 3.458557 3.251821 2.420490 1.074203 2.120241 6 7 8 9 10 6 C 0.000000 7 H 1.074079 0.000000 8 H 1.073940 1.808203 0.000000 9 H 2.570762 2.971749 2.552028 0.000000 10 H 2.422042 2.196766 2.986740 1.808441 0.000000 11 H 3.333613 4.020048 3.714762 2.427015 3.048307 12 H 3.481866 3.396302 4.456118 3.765757 2.565564 13 H 4.108762 4.456461 4.952196 4.248529 3.762850 14 H 2.107312 3.048652 2.425325 3.734011 4.021400 15 H 3.379223 3.765054 4.250014 4.962147 4.437899 16 H 2.707823 2.563528 3.762175 4.435342 3.354994 11 12 13 14 15 11 H 0.000000 12 H 3.048806 0.000000 13 H 2.424516 1.808293 0.000000 14 H 3.128992 4.019155 3.714311 0.000000 15 H 3.737159 2.970803 2.554331 2.429055 0.000000 16 H 4.020486 2.193637 2.986688 3.049018 1.808391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061273 -1.213228 0.184709 2 6 0 1.390539 -0.011716 -0.413681 3 6 0 1.080167 1.201044 0.172242 4 6 0 -1.061621 1.213260 0.184650 5 6 0 -1.390359 0.011838 -0.414295 6 6 0 -1.080218 -1.201079 0.172409 7 1 0 -1.112523 -1.283080 1.242866 8 1 0 -1.289838 -2.113700 -0.353451 9 1 0 1.261968 -2.135348 -0.327713 10 1 0 1.084200 -1.281361 1.256447 11 1 0 1.565079 -0.018821 -1.476120 12 1 0 1.111177 1.284025 1.242663 13 1 0 1.290714 2.113000 -0.354361 14 1 0 -1.563694 0.018187 -1.476956 15 1 0 -1.263356 2.136144 -0.326144 16 1 0 -1.082413 1.280235 1.256561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5295973 3.7546622 2.3773633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7193273958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602791091 A.U. after 10 cycles Convg = 0.6990D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101848 0.000563800 0.000367389 2 6 -0.000609902 -0.000088033 -0.000075108 3 6 0.000350092 -0.000059353 -0.000653853 4 6 0.000140349 0.000004751 -0.000846239 5 6 0.000529070 -0.000449684 0.000240862 6 6 0.000014005 0.000629341 0.000696991 7 1 0.000013261 -0.000095215 0.000133219 8 1 -0.000004347 0.000034626 0.000005421 9 1 0.000084712 0.000078015 0.000003311 10 1 -0.000114615 -0.000100607 0.000004144 11 1 0.000024185 -0.000228840 0.000145676 12 1 -0.000035807 -0.000139945 -0.000057097 13 1 -0.000065693 0.000016573 0.000043711 14 1 -0.000236285 -0.000199990 0.000146049 15 1 0.000081079 0.000079818 -0.000154515 16 1 -0.000068255 -0.000045255 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846239 RMS 0.000284697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001044022 RMS 0.000202868 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17008 0.00357 0.01395 0.01525 0.01936 Eigenvalues --- 0.02107 0.04081 0.04229 0.05244 0.06157 Eigenvalues --- 0.06316 0.06437 0.06582 0.06850 0.06929 Eigenvalues --- 0.07806 0.07987 0.08214 0.08421 0.08743 Eigenvalues --- 0.09799 0.10099 0.13904 0.14956 0.15007 Eigenvalues --- 0.15906 0.19250 0.26477 0.34341 0.34355 Eigenvalues --- 0.34375 0.34439 0.34455 0.34537 0.34553 Eigenvalues --- 0.34571 0.34599 0.36835 0.38587 0.39496 Eigenvalues --- 0.40671 0.474921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60641 -0.57581 0.17964 0.17774 -0.15195 R5 D34 D33 D21 D39 1 -0.15101 -0.12613 -0.11995 0.11280 -0.10863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04009 0.17774 0.00008 -0.17008 2 R2 -0.49710 -0.57581 0.00016 0.00357 3 R3 -0.00187 0.00061 -0.00008 0.01395 4 R4 -0.00218 -0.00223 0.00002 0.01525 5 R5 -0.05362 -0.15101 0.00016 0.01936 6 R6 -0.00364 0.00803 0.00011 0.02107 7 R7 0.34530 0.60641 0.00004 0.04081 8 R8 -0.00699 0.00013 -0.00009 0.04229 9 R9 -0.00748 -0.00045 0.00005 0.05244 10 R10 -0.04453 -0.15195 0.00014 0.06157 11 R11 -0.00766 -0.00270 0.00002 0.06316 12 R12 -0.00678 -0.00215 0.00000 0.06437 13 R13 0.02315 0.17964 -0.00012 0.06582 14 R14 -0.00364 0.00664 -0.00002 0.06850 15 R15 -0.00219 -0.00145 -0.00005 0.06929 16 R16 -0.00185 0.00080 0.00023 0.07806 17 A1 0.17460 0.10379 0.00004 0.07987 18 A2 -0.05115 -0.03295 0.00010 0.08214 19 A3 -0.01092 -0.01978 -0.00002 0.08421 20 A4 -0.00858 -0.01356 -0.00001 0.08743 21 A5 -0.00582 0.02249 0.00002 0.09799 22 A6 -0.02266 -0.00586 -0.00034 0.10099 23 A7 -0.02313 -0.01226 -0.00039 0.13904 24 A8 -0.01890 0.00826 -0.00008 0.14956 25 A9 -0.01216 0.00687 0.00001 0.15007 26 A10 0.02532 -0.10277 0.00007 0.15906 27 A11 0.05896 0.03683 -0.00006 0.19250 28 A12 0.07431 0.04294 -0.00006 0.26477 29 A13 0.00623 -0.06184 0.00000 0.34341 30 A14 -0.04976 -0.00157 0.00007 0.34355 31 A15 -0.13055 0.00538 0.00016 0.34375 32 A16 -0.01735 -0.10765 0.00003 0.34439 33 A17 -0.03558 -0.03354 0.00008 0.34455 34 A18 -0.06028 -0.01176 -0.00002 0.34537 35 A19 0.01856 0.04386 0.00014 0.34553 36 A20 0.02184 0.02945 -0.00001 0.34571 37 A21 0.01642 0.00570 0.00001 0.34599 38 A22 -0.00472 -0.01317 -0.00041 0.36835 39 A23 -0.02288 0.00412 0.00028 0.38587 40 A24 -0.00696 0.01032 -0.00002 0.39496 41 A25 0.15019 0.09095 -0.00005 0.40671 42 A26 0.01336 0.02923 -0.00168 0.47492 43 A27 -0.00975 -0.01015 0.000001000.00000 44 A28 -0.01473 -0.02250 0.000001000.00000 45 A29 -0.04153 -0.02753 0.000001000.00000 46 A30 -0.02504 -0.00727 0.000001000.00000 47 D1 -0.14859 0.06205 0.000001000.00000 48 D2 0.01568 0.05182 0.000001000.00000 49 D3 -0.06088 0.10246 0.000001000.00000 50 D4 0.10339 0.09223 0.000001000.00000 51 D5 -0.24224 -0.02006 0.000001000.00000 52 D6 -0.07797 -0.03029 0.000001000.00000 53 D7 -0.00517 -0.00425 0.000001000.00000 54 D8 -0.01865 -0.00440 0.000001000.00000 55 D9 0.00515 -0.00242 0.000001000.00000 56 D10 -0.01426 -0.00331 0.000001000.00000 57 D11 -0.02774 -0.00346 0.000001000.00000 58 D12 -0.00394 -0.00148 0.000001000.00000 59 D13 0.01135 -0.00074 0.000001000.00000 60 D14 -0.00213 -0.00088 0.000001000.00000 61 D15 0.02167 0.00109 0.000001000.00000 62 D16 0.23415 0.04868 0.000001000.00000 63 D17 0.27617 -0.07418 0.000001000.00000 64 D18 0.24279 0.10228 0.000001000.00000 65 D19 0.06846 0.05920 0.000001000.00000 66 D20 0.11048 -0.06366 0.000001000.00000 67 D21 0.07710 0.11280 0.000001000.00000 68 D22 -0.01004 -0.01042 0.000001000.00000 69 D23 -0.00868 -0.00195 0.000001000.00000 70 D24 -0.00758 -0.00109 0.000001000.00000 71 D25 -0.07741 -0.01393 0.000001000.00000 72 D26 -0.07605 -0.00546 0.000001000.00000 73 D27 -0.07495 -0.00460 0.000001000.00000 74 D28 0.06109 -0.00504 0.000001000.00000 75 D29 0.06245 0.00343 0.000001000.00000 76 D30 0.06355 0.00428 0.000001000.00000 77 D31 -0.17908 -0.02319 0.000001000.00000 78 D32 -0.07438 -0.02936 0.000001000.00000 79 D33 -0.22681 -0.11995 0.000001000.00000 80 D34 -0.12212 -0.12613 0.000001000.00000 81 D35 -0.10433 0.04522 0.000001000.00000 82 D36 0.00036 0.03904 0.000001000.00000 83 D37 0.10468 -0.07049 0.000001000.00000 84 D38 0.20543 0.01117 0.000001000.00000 85 D39 0.03109 -0.10863 0.000001000.00000 86 D40 -0.00324 -0.06558 0.000001000.00000 87 D41 0.09752 0.01608 0.000001000.00000 88 D42 -0.07682 -0.10373 0.000001000.00000 RFO step: Lambda0=3.841313415D-08 Lambda=-2.01069597D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572331 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 -0.00075 0.00000 -0.00118 -0.00118 2.61055 R2 4.04696 -0.00034 0.00000 -0.00369 -0.00369 4.04328 R3 2.02929 0.00004 0.00000 0.00014 0.00014 2.02943 R4 2.02984 0.00012 0.00000 0.00022 0.00022 2.03006 R5 2.61194 -0.00076 0.00000 -0.00146 -0.00146 2.61049 R6 2.03468 -0.00024 0.00000 -0.00062 -0.00062 2.03405 R7 4.04753 -0.00018 0.00000 -0.00360 -0.00360 4.04393 R8 2.02972 0.00010 0.00000 0.00025 0.00025 2.02997 R9 2.02942 0.00003 0.00000 0.00003 0.00003 2.02944 R10 2.61180 -0.00104 0.00000 -0.00159 -0.00159 2.61022 R11 2.02943 -0.00003 0.00000 -0.00002 -0.00002 2.02941 R12 2.02995 0.00006 0.00000 0.00007 0.00007 2.03002 R13 2.61273 -0.00093 0.00000 -0.00201 -0.00201 2.61072 R14 2.03471 -0.00026 0.00000 -0.00065 -0.00065 2.03406 R15 2.02971 0.00013 0.00000 0.00030 0.00030 2.03001 R16 2.02945 0.00000 0.00000 0.00000 0.00000 2.02946 A1 1.80371 -0.00002 0.00000 0.00046 0.00045 1.80416 A2 2.08908 -0.00004 0.00000 -0.00061 -0.00061 2.08847 A3 2.07379 0.00002 0.00000 0.00031 0.00031 2.07410 A4 1.76096 0.00009 0.00000 0.00198 0.00198 1.76294 A5 1.59823 -0.00008 0.00000 -0.00218 -0.00218 1.59606 A6 2.00166 0.00003 0.00000 0.00014 0.00014 2.00180 A7 2.12440 -0.00013 0.00000 -0.00096 -0.00097 2.12343 A8 2.04892 0.00009 0.00000 0.00131 0.00131 2.05023 A9 2.04934 0.00005 0.00000 0.00103 0.00103 2.05037 A10 1.80493 -0.00002 0.00000 -0.00042 -0.00043 1.80450 A11 2.07576 -0.00002 0.00000 -0.00109 -0.00109 2.07467 A12 2.08656 0.00002 0.00000 0.00127 0.00127 2.08784 A13 1.59345 -0.00001 0.00000 0.00107 0.00107 1.59452 A14 1.76608 -0.00002 0.00000 -0.00200 -0.00199 1.76409 A15 2.00140 0.00002 0.00000 0.00049 0.00049 2.00189 A16 1.80326 0.00006 0.00000 0.00082 0.00080 1.80406 A17 1.76195 0.00002 0.00000 0.00141 0.00142 1.76336 A18 1.59629 -0.00002 0.00000 -0.00122 -0.00121 1.59508 A19 2.09002 -0.00005 0.00000 -0.00131 -0.00131 2.08872 A20 2.07376 -0.00004 0.00000 0.00032 0.00032 2.07409 A21 2.00138 0.00007 0.00000 0.00050 0.00050 2.00188 A22 2.12391 -0.00012 0.00000 -0.00044 -0.00045 2.12346 A23 2.04976 0.00001 0.00000 0.00061 0.00061 2.05037 A24 2.04889 0.00013 0.00000 0.00133 0.00133 2.05022 A25 1.80465 0.00011 0.00000 -0.00003 -0.00004 1.80461 A26 1.59472 -0.00006 0.00000 0.00039 0.00039 1.59511 A27 1.76519 -0.00004 0.00000 -0.00121 -0.00120 1.76399 A28 2.07504 0.00001 0.00000 -0.00029 -0.00029 2.07475 A29 2.08740 -0.00006 0.00000 0.00026 0.00026 2.08766 A30 2.00122 0.00005 0.00000 0.00048 0.00048 2.00170 D1 1.13626 -0.00003 0.00000 -0.00371 -0.00371 1.13254 D2 -1.62902 -0.00009 0.00000 -0.00809 -0.00809 -1.63711 D3 3.07416 0.00005 0.00000 -0.00121 -0.00122 3.07294 D4 0.30888 -0.00001 0.00000 -0.00559 -0.00559 0.30329 D5 -0.59797 0.00007 0.00000 -0.00150 -0.00150 -0.59947 D6 2.91994 0.00002 0.00000 -0.00588 -0.00587 2.91407 D7 -0.01280 0.00004 0.00000 0.00851 0.00851 -0.00429 D8 -2.11009 0.00004 0.00000 0.00871 0.00871 -2.10138 D9 2.15769 0.00000 0.00000 0.00827 0.00827 2.16597 D10 -2.18299 0.00006 0.00000 0.00817 0.00817 -2.17482 D11 2.00290 0.00005 0.00000 0.00837 0.00837 2.01127 D12 -0.01250 0.00002 0.00000 0.00793 0.00793 -0.00457 D13 2.08405 0.00004 0.00000 0.00828 0.00828 2.09233 D14 -0.01324 0.00003 0.00000 0.00847 0.00848 -0.00476 D15 -2.02864 0.00000 0.00000 0.00804 0.00804 -2.02060 D16 -1.12367 -0.00002 0.00000 -0.00479 -0.00479 -1.12845 D17 0.60625 -0.00006 0.00000 -0.00413 -0.00413 0.60212 D18 -3.06761 0.00001 0.00000 -0.00262 -0.00261 -3.07022 D19 1.64152 0.00005 0.00000 -0.00036 -0.00036 1.64117 D20 -2.91174 0.00001 0.00000 0.00030 0.00030 -2.91144 D21 -0.30242 0.00008 0.00000 0.00182 0.00182 -0.30060 D22 -0.01369 0.00004 0.00000 0.00942 0.00942 -0.00427 D23 -2.18516 0.00007 0.00000 0.00995 0.00994 -2.17521 D24 2.08250 0.00000 0.00000 0.00954 0.00954 2.09204 D25 -2.11140 0.00006 0.00000 0.01032 0.01032 -2.10109 D26 2.00031 0.00009 0.00000 0.01084 0.01084 2.01115 D27 -0.01522 0.00003 0.00000 0.01044 0.01044 -0.00478 D28 2.15638 0.00005 0.00000 0.00981 0.00981 2.16619 D29 -0.01509 0.00007 0.00000 0.01034 0.01034 -0.00475 D30 -2.03062 0.00001 0.00000 0.00993 0.00993 -2.02069 D31 1.13719 -0.00002 0.00000 -0.00469 -0.00469 1.13250 D32 -1.62771 -0.00012 0.00000 -0.00945 -0.00945 -1.63716 D33 3.07646 0.00001 0.00000 -0.00298 -0.00298 3.07347 D34 0.31156 -0.00008 0.00000 -0.00774 -0.00774 0.30381 D35 -0.59444 -0.00002 0.00000 -0.00384 -0.00384 -0.59828 D36 2.92384 -0.00011 0.00000 -0.00860 -0.00860 2.91524 D37 -1.12468 -0.00005 0.00000 -0.00383 -0.00383 -1.12851 D38 0.60633 -0.00006 0.00000 -0.00349 -0.00349 0.60285 D39 -3.06771 -0.00005 0.00000 -0.00243 -0.00243 -3.07014 D40 1.64040 0.00002 0.00000 0.00078 0.00078 1.64118 D41 -2.91177 0.00001 0.00000 0.00113 0.00113 -2.91065 D42 -0.30263 0.00002 0.00000 0.00218 0.00218 -0.30045 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.018080 0.001800 NO RMS Displacement 0.005724 0.001200 NO Predicted change in Energy=-1.005896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514616 -1.142430 -2.056225 2 6 0 1.756282 -0.134421 -1.143041 3 6 0 1.098539 -0.082425 0.070615 4 6 0 -0.944312 0.228423 -0.485744 5 6 0 -0.895964 0.274950 -1.865379 6 6 0 -0.525970 -0.824559 -2.615596 7 1 0 -0.800515 -1.804142 -2.270598 8 1 0 -0.435689 -0.733464 -3.681853 9 1 0 1.996570 -1.117177 -3.015602 10 1 0 1.289881 -2.128003 -1.692667 11 1 0 2.185581 0.779934 -1.514846 12 1 0 0.850314 -1.002781 0.565859 13 1 0 1.262412 0.750871 0.727959 14 1 0 -0.807728 1.243373 -2.326858 15 1 0 -1.175059 1.118855 0.068496 16 1 0 -1.240962 -0.687010 -0.008285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412505 1.381410 0.000000 4 C 3.223658 2.803017 2.139953 0.000000 5 C 2.802906 2.779166 2.802469 1.381266 0.000000 6 C 2.139609 2.802388 3.225759 2.412478 1.381535 7 H 2.417364 3.255236 3.471598 2.708819 2.120362 8 H 2.571694 3.407221 4.105938 3.376246 2.127987 9 H 1.073928 2.128387 3.376671 4.106045 3.409953 10 H 1.074259 2.119902 2.707428 3.464249 3.252988 11 H 2.106839 1.076374 2.106897 3.340576 3.142261 12 H 2.708527 2.120181 1.074215 2.417108 3.254689 13 H 3.376370 2.127978 1.073935 2.572091 3.407417 14 H 3.340446 3.142273 3.337584 2.106770 1.076379 15 H 4.106361 3.410467 2.571444 1.073916 2.128367 16 H 3.463333 3.252153 2.417646 1.074238 2.119715 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.073942 1.808615 0.000000 9 H 2.570766 2.975001 2.550884 0.000000 10 H 2.418280 2.192862 2.979797 1.808683 0.000000 11 H 3.337447 4.020619 3.722546 2.426319 3.047949 12 H 3.470961 3.378298 4.446278 3.762160 2.561304 13 H 4.106050 4.446920 4.953104 4.247686 3.761395 14 H 2.106917 3.048043 2.425347 3.729698 4.020987 15 H 3.376762 3.762387 4.247690 4.956887 4.440688 16 H 2.707066 2.561257 3.761080 4.439664 3.364338 11 12 13 14 15 11 H 0.000000 12 H 3.048007 0.000000 13 H 2.425544 1.808700 0.000000 14 H 3.135927 4.020214 3.722894 0.000000 15 H 3.730381 2.975037 2.551777 2.426553 0.000000 16 H 4.020305 2.191526 2.979335 3.047926 1.808698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067120 -1.207927 0.180417 2 6 0 1.389584 -0.003373 -0.414105 3 6 0 1.072649 1.204568 0.176423 4 6 0 -1.067298 1.207902 0.180409 5 6 0 -1.389574 0.003484 -0.414075 6 6 0 -1.072483 -1.204567 0.176439 7 1 0 -1.100707 -1.281641 1.247535 8 1 0 -1.279142 -2.120506 -0.344808 9 1 0 1.271718 -2.127057 -0.335975 10 1 0 1.092150 -1.279983 1.251965 11 1 0 1.567940 -0.005610 -1.475597 12 1 0 1.100249 1.281305 1.247538 13 1 0 1.279400 2.120613 -0.344588 14 1 0 -1.567967 0.005588 -1.475565 15 1 0 -1.272352 2.127168 -0.335536 16 1 0 -1.091272 1.279595 1.251983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355391 3.7592795 2.3806974 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8446344905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801405 A.U. after 10 cycles Convg = 0.7056D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060681 0.000052486 -0.000095611 2 6 0.000135274 -0.000101241 0.000118010 3 6 0.000079573 0.000077050 -0.000023443 4 6 -0.000041246 0.000048682 0.000000590 5 6 -0.000200196 -0.000050098 -0.000026211 6 6 0.000132236 0.000026703 -0.000048406 7 1 0.000018302 0.000007742 0.000027208 8 1 -0.000065192 -0.000035144 -0.000010511 9 1 0.000048138 -0.000006627 0.000025075 10 1 -0.000006793 -0.000003986 -0.000022154 11 1 -0.000094336 0.000013121 -0.000020234 12 1 -0.000012439 -0.000004651 -0.000004854 13 1 0.000030930 -0.000036244 0.000041292 14 1 0.000080425 -0.000014326 0.000036308 15 1 -0.000010284 0.000011821 -0.000017842 16 1 -0.000033711 0.000014713 0.000020783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200196 RMS 0.000060040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117835 RMS 0.000027331 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17050 0.00269 0.01389 0.01605 0.02004 Eigenvalues --- 0.02309 0.04047 0.04168 0.05243 0.06153 Eigenvalues --- 0.06317 0.06437 0.06555 0.06844 0.06952 Eigenvalues --- 0.07785 0.07985 0.08204 0.08426 0.08742 Eigenvalues --- 0.09770 0.10108 0.12812 0.14978 0.15010 Eigenvalues --- 0.15905 0.19242 0.26139 0.34341 0.34355 Eigenvalues --- 0.34379 0.34439 0.34457 0.34537 0.34556 Eigenvalues --- 0.34571 0.34599 0.36650 0.38588 0.39482 Eigenvalues --- 0.40665 0.478131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60618 -0.57677 0.18115 0.17890 -0.15103 R5 D34 D33 D39 D21 1 -0.15070 -0.12405 -0.12023 -0.10941 0.10876 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03984 0.17890 0.00009 -0.17050 2 R2 -0.49746 -0.57677 0.00004 0.00269 3 R3 -0.00185 0.00064 0.00001 0.01389 4 R4 -0.00215 -0.00229 -0.00001 0.01605 5 R5 -0.05375 -0.15070 -0.00001 0.02004 6 R6 -0.00372 0.00803 -0.00005 0.02309 7 R7 0.34486 0.60618 0.00000 0.04047 8 R8 -0.00696 0.00003 -0.00001 0.04168 9 R9 -0.00747 -0.00043 0.00000 0.05243 10 R10 -0.04492 -0.15103 0.00001 0.06153 11 R11 -0.00766 -0.00259 0.00000 0.06317 12 R12 -0.00677 -0.00217 -0.00001 0.06437 13 R13 0.02293 0.18115 -0.00002 0.06555 14 R14 -0.00372 0.00664 0.00000 0.06844 15 R15 -0.00215 -0.00150 0.00000 0.06952 16 R16 -0.00184 0.00086 -0.00003 0.07785 17 A1 0.17465 0.10454 -0.00003 0.07985 18 A2 -0.05125 -0.03376 -0.00001 0.08204 19 A3 -0.01091 -0.01988 -0.00001 0.08426 20 A4 -0.00848 -0.01286 0.00000 0.08742 21 A5 -0.00592 0.02343 -0.00002 0.09770 22 A6 -0.02265 -0.00618 -0.00001 0.10108 23 A7 -0.02342 -0.01045 0.00017 0.12812 24 A8 -0.01844 0.00693 0.00000 0.14978 25 A9 -0.01154 0.00571 -0.00002 0.15010 26 A10 0.02537 -0.10265 -0.00001 0.15905 27 A11 0.05875 0.03657 0.00000 0.19242 28 A12 0.07448 0.04261 0.00012 0.26139 29 A13 0.00638 -0.06296 0.00000 0.34341 30 A14 -0.05001 0.00077 0.00000 0.34355 31 A15 -0.13048 0.00499 -0.00001 0.34379 32 A16 -0.01731 -0.10684 0.00000 0.34439 33 A17 -0.03546 -0.03121 0.00000 0.34457 34 A18 -0.06036 -0.01286 0.00000 0.34537 35 A19 0.01847 0.04339 0.00000 0.34556 36 A20 0.02192 0.02935 -0.00001 0.34571 37 A21 0.01653 0.00533 0.00000 0.34599 38 A22 -0.00433 -0.01086 -0.00007 0.36650 39 A23 -0.02269 0.00290 -0.00002 0.38588 40 A24 -0.00692 0.00859 0.00001 0.39482 41 A25 0.15037 0.09148 0.00000 0.40665 42 A26 0.01325 0.02992 0.00006 0.47813 43 A27 -0.00986 -0.00890 0.000001000.00000 44 A28 -0.01458 -0.02281 0.000001000.00000 45 A29 -0.04160 -0.02809 0.000001000.00000 46 A30 -0.02493 -0.00753 0.000001000.00000 47 D1 -0.14880 0.05862 0.000001000.00000 48 D2 0.01491 0.05063 0.000001000.00000 49 D3 -0.06098 0.10002 0.000001000.00000 50 D4 0.10272 0.09203 0.000001000.00000 51 D5 -0.24233 -0.02502 0.000001000.00000 52 D6 -0.07863 -0.03301 0.000001000.00000 53 D7 -0.00355 -0.00073 0.000001000.00000 54 D8 -0.01723 -0.00087 0.000001000.00000 55 D9 0.00651 0.00110 0.000001000.00000 56 D10 -0.01304 0.00027 0.000001000.00000 57 D11 -0.02672 0.00013 0.000001000.00000 58 D12 -0.00298 0.00210 0.000001000.00000 59 D13 0.01257 0.00283 0.000001000.00000 60 D14 -0.00111 0.00269 0.000001000.00000 61 D15 0.02263 0.00465 0.000001000.00000 62 D16 0.23359 0.04966 0.000001000.00000 63 D17 0.27570 -0.07438 0.000001000.00000 64 D18 0.24253 0.10052 0.000001000.00000 65 D19 0.06847 0.05789 0.000001000.00000 66 D20 0.11058 -0.06614 0.000001000.00000 67 D21 0.07741 0.10876 0.000001000.00000 68 D22 -0.00890 -0.00812 0.000001000.00000 69 D23 -0.00741 -0.00019 0.000001000.00000 70 D24 -0.00638 0.00101 0.000001000.00000 71 D25 -0.07611 -0.01099 0.000001000.00000 72 D26 -0.07463 -0.00306 0.000001000.00000 73 D27 -0.07359 -0.00186 0.000001000.00000 74 D28 0.06229 -0.00183 0.000001000.00000 75 D29 0.06377 0.00609 0.000001000.00000 76 D30 0.06481 0.00729 0.000001000.00000 77 D31 -0.17966 -0.02686 0.000001000.00000 78 D32 -0.07547 -0.03068 0.000001000.00000 79 D33 -0.22720 -0.12023 0.000001000.00000 80 D34 -0.12301 -0.12405 0.000001000.00000 81 D35 -0.10484 0.04244 0.000001000.00000 82 D36 -0.00065 0.03861 0.000001000.00000 83 D37 0.10438 -0.06962 0.000001000.00000 84 D38 0.20511 0.01304 0.000001000.00000 85 D39 0.03084 -0.10941 0.000001000.00000 86 D40 -0.00301 -0.06695 0.000001000.00000 87 D41 0.09773 0.01571 0.000001000.00000 88 D42 -0.07654 -0.10674 0.000001000.00000 RFO step: Lambda0=4.606708004D-08 Lambda=-1.09740297D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201603 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00003 0.00000 0.00021 0.00021 2.61076 R2 4.04328 0.00000 0.00000 0.00065 0.00065 4.04393 R3 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R4 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03002 R5 2.61049 0.00000 0.00000 0.00028 0.00028 2.61076 R6 2.03405 -0.00002 0.00000 0.00011 0.00011 2.03416 R7 4.04393 0.00012 0.00000 -0.00003 -0.00003 4.04389 R8 2.02997 0.00000 0.00000 0.00004 0.00004 2.03001 R9 2.02944 0.00000 0.00000 -0.00002 -0.00002 2.02942 R10 2.61022 0.00003 0.00000 0.00056 0.00056 2.61078 R11 2.02941 0.00000 0.00000 0.00003 0.00003 2.02943 R12 2.03002 0.00001 0.00000 0.00002 0.00002 2.03003 R13 2.61072 0.00004 0.00000 0.00011 0.00011 2.61084 R14 2.03406 -0.00002 0.00000 0.00012 0.00012 2.03418 R15 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 R16 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 A1 1.80416 0.00001 0.00000 0.00017 0.00017 1.80433 A2 2.08847 -0.00001 0.00000 -0.00029 -0.00029 2.08818 A3 2.07410 0.00000 0.00000 0.00034 0.00034 2.07444 A4 1.76294 0.00003 0.00000 0.00045 0.00045 1.76339 A5 1.59606 -0.00002 0.00000 -0.00052 -0.00052 1.59554 A6 2.00180 0.00000 0.00000 -0.00010 -0.00010 2.00171 A7 2.12343 0.00008 0.00000 0.00003 0.00003 2.12346 A8 2.05023 -0.00004 0.00000 -0.00001 -0.00001 2.05022 A9 2.05037 -0.00005 0.00000 -0.00004 -0.00004 2.05034 A10 1.80450 -0.00001 0.00000 -0.00004 -0.00005 1.80446 A11 2.07467 0.00001 0.00000 -0.00020 -0.00020 2.07446 A12 2.08784 0.00000 0.00000 0.00021 0.00021 2.08804 A13 1.59452 -0.00001 0.00000 0.00061 0.00061 1.59513 A14 1.76409 0.00004 0.00000 -0.00042 -0.00042 1.76367 A15 2.00189 -0.00001 0.00000 -0.00008 -0.00008 2.00181 A16 1.80406 -0.00002 0.00000 0.00026 0.00026 1.80432 A17 1.76336 0.00003 0.00000 0.00038 0.00038 1.76374 A18 1.59508 0.00001 0.00000 -0.00016 -0.00016 1.59491 A19 2.08872 -0.00001 0.00000 -0.00034 -0.00034 2.08838 A20 2.07409 0.00000 0.00000 0.00028 0.00028 2.07436 A21 2.00188 -0.00001 0.00000 -0.00017 -0.00018 2.00170 A22 2.12346 0.00007 0.00000 -0.00001 -0.00001 2.12345 A23 2.05037 -0.00004 0.00000 0.00000 0.00000 2.05037 A24 2.05022 -0.00004 0.00000 -0.00002 -0.00002 2.05020 A25 1.80461 0.00000 0.00000 -0.00017 -0.00018 1.80443 A26 1.59511 -0.00001 0.00000 0.00020 0.00020 1.59530 A27 1.76399 0.00003 0.00000 -0.00039 -0.00039 1.76360 A28 2.07475 0.00000 0.00000 -0.00019 -0.00019 2.07456 A29 2.08766 -0.00001 0.00000 0.00040 0.00040 2.08806 A30 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 D1 1.13254 -0.00003 0.00000 -0.00163 -0.00163 1.13091 D2 -1.63711 0.00001 0.00000 -0.00156 -0.00156 -1.63866 D3 3.07294 0.00001 0.00000 -0.00109 -0.00109 3.07185 D4 0.30329 0.00005 0.00000 -0.00102 -0.00102 0.30227 D5 -0.59947 -0.00002 0.00000 -0.00122 -0.00122 -0.60069 D6 2.91407 0.00002 0.00000 -0.00115 -0.00115 2.91292 D7 -0.00429 0.00001 0.00000 0.00320 0.00320 -0.00108 D8 -2.10138 0.00002 0.00000 0.00337 0.00337 -2.09801 D9 2.16597 0.00002 0.00000 0.00341 0.00341 2.16938 D10 -2.17482 0.00000 0.00000 0.00326 0.00326 -2.17156 D11 2.01127 0.00001 0.00000 0.00343 0.00343 2.01470 D12 -0.00457 0.00001 0.00000 0.00348 0.00348 -0.00109 D13 2.09233 0.00001 0.00000 0.00343 0.00343 2.09576 D14 -0.00476 0.00001 0.00000 0.00360 0.00360 -0.00116 D15 -2.02060 0.00002 0.00000 0.00364 0.00364 -2.01696 D16 -1.12845 0.00003 0.00000 -0.00143 -0.00143 -1.12988 D17 0.60212 0.00001 0.00000 -0.00080 -0.00080 0.60132 D18 -3.07022 -0.00001 0.00000 -0.00098 -0.00098 -3.07120 D19 1.64117 -0.00001 0.00000 -0.00150 -0.00150 1.63966 D20 -2.91144 -0.00003 0.00000 -0.00087 -0.00087 -2.91232 D21 -0.30060 -0.00004 0.00000 -0.00105 -0.00105 -0.30165 D22 -0.00427 0.00001 0.00000 0.00318 0.00318 -0.00109 D23 -2.17521 0.00001 0.00000 0.00329 0.00329 -2.17192 D24 2.09204 0.00001 0.00000 0.00346 0.00346 2.09550 D25 -2.10109 0.00001 0.00000 0.00322 0.00322 -2.09787 D26 2.01115 0.00001 0.00000 0.00333 0.00333 2.01449 D27 -0.00478 0.00001 0.00000 0.00351 0.00351 -0.00128 D28 2.16619 0.00002 0.00000 0.00321 0.00321 2.16940 D29 -0.00475 0.00002 0.00000 0.00332 0.00332 -0.00143 D30 -2.02069 0.00002 0.00000 0.00349 0.00349 -2.01720 D31 1.13250 -0.00004 0.00000 -0.00159 -0.00159 1.13091 D32 -1.63716 0.00000 0.00000 -0.00149 -0.00149 -1.63865 D33 3.07347 -0.00002 0.00000 -0.00110 -0.00110 3.07237 D34 0.30381 0.00002 0.00000 -0.00100 -0.00100 0.30281 D35 -0.59828 -0.00004 0.00000 -0.00164 -0.00164 -0.59992 D36 2.91524 0.00000 0.00000 -0.00154 -0.00154 2.91370 D37 -1.12851 0.00002 0.00000 -0.00137 -0.00137 -1.12988 D38 0.60285 0.00001 0.00000 -0.00130 -0.00130 0.60155 D39 -3.07014 -0.00002 0.00000 -0.00095 -0.00095 -3.07109 D40 1.64118 -0.00002 0.00000 -0.00146 -0.00146 1.63972 D41 -2.91065 -0.00004 0.00000 -0.00139 -0.00139 -2.91204 D42 -0.30045 -0.00006 0.00000 -0.00104 -0.00104 -0.30149 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005945 0.001800 NO RMS Displacement 0.002016 0.001200 NO Predicted change in Energy=-5.261995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515364 -1.141375 -2.057193 2 6 0 1.756370 -0.134289 -1.142648 3 6 0 1.098062 -0.083886 0.070937 4 6 0 -0.944195 0.229958 -0.485852 5 6 0 -0.896069 0.274806 -1.865849 6 6 0 -0.526407 -0.825740 -2.614817 7 1 0 -0.800128 -1.804831 -2.267790 8 1 0 -0.437034 -0.736610 -3.681310 9 1 0 1.997060 -1.114049 -3.016639 10 1 0 1.291874 -2.127803 -1.695246 11 1 0 2.185502 0.780704 -1.513245 12 1 0 0.849332 -1.005030 0.564501 13 1 0 1.261981 0.748152 0.729844 14 1 0 -0.807625 1.242699 -2.328543 15 1 0 -1.173704 1.121539 0.067080 16 1 0 -1.242385 -0.684253 -0.006992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381556 0.000000 3 C 2.412749 1.381557 0.000000 4 C 3.224763 2.803054 2.139936 0.000000 5 C 2.803068 2.779535 2.802920 1.381565 0.000000 6 C 2.139953 2.802937 3.225294 2.412786 1.381594 7 H 2.417856 3.254587 3.469066 2.708583 2.120295 8 H 2.571663 3.408610 4.106328 3.376747 2.128280 9 H 1.073925 2.128309 3.376767 4.106363 3.409315 10 H 1.074241 2.120193 2.708240 3.467228 3.254033 11 H 2.106976 1.076433 2.107054 3.339740 3.142665 12 H 2.708407 2.120204 1.074234 2.417680 3.254383 13 H 3.376697 2.128227 1.073924 2.571703 3.408645 14 H 3.339718 3.142692 3.339008 2.107085 1.076441 15 H 4.106628 3.409675 2.571767 1.073929 2.128439 16 H 3.466621 3.253415 2.417479 1.074247 2.120160 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.073937 1.808583 0.000000 9 H 2.571472 2.976947 2.551286 0.000000 10 H 2.418083 2.192850 2.978085 1.808608 0.000000 11 H 3.338947 4.020984 3.725647 2.426065 3.048132 12 H 3.468842 3.373763 4.444514 3.762144 2.561819 13 H 4.106363 4.444752 4.954740 4.247854 3.762056 14 H 2.107006 3.048145 2.425898 3.727465 4.021100 15 H 3.376900 3.762288 4.248038 4.955897 4.443319 16 H 2.708023 2.561736 3.761907 4.442600 3.369941 11 12 13 14 15 11 H 0.000000 12 H 3.048151 0.000000 13 H 2.425984 1.808663 0.000000 14 H 3.136393 4.020883 3.725799 0.000000 15 H 3.727983 2.976978 2.551712 2.426459 0.000000 16 H 4.020610 2.191981 2.977677 3.048239 1.808615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069305 -1.206781 0.178946 2 6 0 1.389758 -0.000840 -0.414107 3 6 0 1.070634 1.205968 0.177902 4 6 0 -1.069301 1.206818 0.178938 5 6 0 -1.389776 0.000864 -0.414099 6 6 0 -1.070648 -1.205967 0.177946 7 1 0 -1.097500 -1.281185 1.249203 8 1 0 -1.276532 -2.123157 -0.341395 9 1 0 1.274753 -2.124720 -0.339218 10 1 0 1.095350 -1.280771 1.250319 11 1 0 1.568169 -0.001464 -1.475652 12 1 0 1.097322 1.281047 1.249177 13 1 0 1.276598 2.123133 -0.341425 14 1 0 -1.568222 0.001314 -1.475646 15 1 0 -1.275112 2.124881 -0.338872 16 1 0 -1.094659 1.280549 1.250351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346567 3.7585818 2.3801896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8244493711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801985 A.U. after 10 cycles Convg = 0.6315D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002990 0.000141908 0.000014054 2 6 0.000058191 -0.000163886 0.000090010 3 6 0.000058255 0.000078571 -0.000128074 4 6 0.000045259 0.000036708 -0.000144387 5 6 -0.000144690 -0.000140663 0.000049016 6 6 0.000045442 0.000146633 0.000033735 7 1 0.000021564 -0.000002229 0.000027222 8 1 -0.000054929 -0.000001292 -0.000004357 9 1 0.000043855 -0.000012101 0.000014065 10 1 -0.000025197 0.000004912 0.000003453 11 1 -0.000115187 -0.000023651 -0.000002810 12 1 -0.000015899 0.000001046 -0.000008010 13 1 0.000042162 -0.000020856 0.000027856 14 1 0.000077582 -0.000057476 0.000061485 15 1 -0.000020885 0.000006421 -0.000020198 16 1 -0.000018514 0.000005955 -0.000013060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163886 RMS 0.000067020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167531 RMS 0.000037948 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17065 0.00262 0.01361 0.01566 0.01925 Eigenvalues --- 0.02109 0.04032 0.04160 0.05240 0.06133 Eigenvalues --- 0.06317 0.06437 0.06529 0.06835 0.06960 Eigenvalues --- 0.07798 0.07950 0.08203 0.08420 0.08740 Eigenvalues --- 0.09705 0.10116 0.11668 0.14977 0.15000 Eigenvalues --- 0.15904 0.19241 0.25567 0.34341 0.34356 Eigenvalues --- 0.34380 0.34440 0.34458 0.34537 0.34557 Eigenvalues --- 0.34571 0.34599 0.36302 0.38594 0.39469 Eigenvalues --- 0.40666 0.479781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60934 -0.57406 0.18093 0.17864 -0.15186 R5 D33 D34 D42 D39 1 -0.15150 -0.11831 -0.11680 -0.11319 -0.11054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03981 0.17864 0.00002 -0.17065 2 R2 -0.49743 -0.57406 0.00002 0.00262 3 R3 -0.00185 0.00063 -0.00003 0.01361 4 R4 -0.00215 -0.00219 0.00000 0.01566 5 R5 -0.05371 -0.15150 0.00005 0.01925 6 R6 -0.00371 0.00773 0.00004 0.02109 7 R7 0.34489 0.60934 -0.00001 0.04032 8 R8 -0.00696 0.00013 0.00000 0.04160 9 R9 -0.00748 -0.00039 -0.00001 0.05240 10 R10 -0.04490 -0.15186 0.00003 0.06133 11 R11 -0.00766 -0.00261 0.00000 0.06317 12 R12 -0.00677 -0.00207 0.00000 0.06437 13 R13 0.02297 0.18093 -0.00003 0.06529 14 R14 -0.00371 0.00625 -0.00002 0.06835 15 R15 -0.00216 -0.00137 -0.00001 0.06960 16 R16 -0.00185 0.00084 0.00001 0.07798 17 A1 0.17466 0.10454 -0.00002 0.07950 18 A2 -0.05126 -0.03449 -0.00001 0.08203 19 A3 -0.01089 -0.01920 -0.00002 0.08420 20 A4 -0.00842 -0.01285 -0.00001 0.08740 21 A5 -0.00600 0.02271 -0.00003 0.09705 22 A6 -0.02266 -0.00574 -0.00006 0.10116 23 A7 -0.02357 -0.00738 0.00010 0.11668 24 A8 -0.01838 0.00467 -0.00001 0.14977 25 A9 -0.01146 0.00348 -0.00002 0.15000 26 A10 0.02542 -0.10279 0.00000 0.15904 27 A11 0.05869 0.03704 0.00001 0.19241 28 A12 0.07451 0.04203 0.00013 0.25567 29 A13 0.00641 -0.06561 0.00000 0.34341 30 A14 -0.05010 0.00415 0.00001 0.34356 31 A15 -0.13044 0.00479 0.00001 0.34380 32 A16 -0.01728 -0.10662 0.00000 0.34440 33 A17 -0.03543 -0.02893 0.00000 0.34458 34 A18 -0.06037 -0.01416 0.00000 0.34537 35 A19 0.01844 0.04335 0.00000 0.34557 36 A20 0.02198 0.02892 0.00000 0.34571 37 A21 0.01652 0.00522 0.00000 0.34599 38 A22 -0.00422 -0.00884 -0.00015 0.36302 39 A23 -0.02277 0.00113 0.00003 0.38594 40 A24 -0.00697 0.00671 0.00000 0.39469 41 A25 0.15040 0.09156 -0.00001 0.40666 42 A26 0.01320 0.02836 -0.00025 0.47978 43 A27 -0.00989 -0.00762 0.000001000.00000 44 A28 -0.01454 -0.02293 0.000001000.00000 45 A29 -0.04158 -0.02828 0.000001000.00000 46 A30 -0.02492 -0.00710 0.000001000.00000 47 D1 -0.14896 0.05612 0.000001000.00000 48 D2 0.01474 0.05295 0.000001000.00000 49 D3 -0.06110 0.09717 0.000001000.00000 50 D4 0.10259 0.09400 0.000001000.00000 51 D5 -0.24247 -0.02692 0.000001000.00000 52 D6 -0.07877 -0.03009 0.000001000.00000 53 D7 -0.00298 0.00101 0.000001000.00000 54 D8 -0.01671 0.00143 0.000001000.00000 55 D9 0.00704 0.00317 0.000001000.00000 56 D10 -0.01257 0.00275 0.000001000.00000 57 D11 -0.02630 0.00318 0.000001000.00000 58 D12 -0.00255 0.00491 0.000001000.00000 59 D13 0.01306 0.00502 0.000001000.00000 60 D14 -0.00067 0.00544 0.000001000.00000 61 D15 0.02308 0.00718 0.000001000.00000 62 D16 0.23342 0.05153 0.000001000.00000 63 D17 0.27559 -0.07556 0.000001000.00000 64 D18 0.24245 0.09858 0.000001000.00000 65 D19 0.06831 0.05493 0.000001000.00000 66 D20 0.11048 -0.07215 0.000001000.00000 67 D21 0.07734 0.10199 0.000001000.00000 68 D22 -0.00851 -0.00854 0.000001000.00000 69 D23 -0.00700 -0.00155 0.000001000.00000 70 D24 -0.00594 -0.00021 0.000001000.00000 71 D25 -0.07571 -0.01103 0.000001000.00000 72 D26 -0.07419 -0.00404 0.000001000.00000 73 D27 -0.07314 -0.00270 0.000001000.00000 74 D28 0.06268 -0.00149 0.000001000.00000 75 D29 0.06419 0.00550 0.000001000.00000 76 D30 0.06525 0.00684 0.000001000.00000 77 D31 -0.17987 -0.02794 0.000001000.00000 78 D32 -0.07565 -0.02643 0.000001000.00000 79 D33 -0.22737 -0.11831 0.000001000.00000 80 D34 -0.12315 -0.11680 0.000001000.00000 81 D35 -0.10507 0.04294 0.000001000.00000 82 D36 -0.00085 0.04445 0.000001000.00000 83 D37 0.10432 -0.06915 0.000001000.00000 84 D38 0.20498 0.01164 0.000001000.00000 85 D39 0.03074 -0.11054 0.000001000.00000 86 D40 -0.00310 -0.07179 0.000001000.00000 87 D41 0.09757 0.00900 0.000001000.00000 88 D42 -0.07668 -0.11319 0.000001000.00000 RFO step: Lambda0=1.464120575D-09 Lambda=-9.01959219D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114806 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 -0.00012 0.00000 -0.00030 -0.00030 2.61046 R2 4.04393 0.00001 0.00000 -0.00009 -0.00009 4.04384 R3 2.02942 0.00001 0.00000 0.00002 0.00002 2.02945 R4 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.61076 -0.00013 0.00000 -0.00029 -0.00029 2.61048 R6 2.03416 -0.00007 0.00000 -0.00013 -0.00013 2.03403 R7 4.04389 0.00004 0.00000 -0.00033 -0.00033 4.04356 R8 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R9 2.02942 0.00001 0.00000 0.00002 0.00002 2.02945 R10 2.61078 -0.00017 0.00000 -0.00035 -0.00035 2.61043 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R13 2.61084 -0.00014 0.00000 -0.00043 -0.00043 2.61041 R14 2.03418 -0.00007 0.00000 -0.00016 -0.00016 2.03402 R15 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R16 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 A1 1.80433 0.00000 0.00000 0.00005 0.00005 1.80438 A2 2.08818 -0.00001 0.00000 -0.00020 -0.00020 2.08798 A3 2.07444 0.00000 0.00000 0.00013 0.00013 2.07457 A4 1.76339 0.00004 0.00000 0.00043 0.00043 1.76382 A5 1.59554 -0.00002 0.00000 -0.00044 -0.00044 1.59510 A6 2.00171 0.00000 0.00000 0.00005 0.00005 2.00175 A7 2.12346 0.00006 0.00000 0.00031 0.00031 2.12377 A8 2.05022 -0.00003 0.00000 -0.00027 -0.00027 2.04995 A9 2.05034 -0.00004 0.00000 -0.00039 -0.00039 2.04995 A10 1.80446 -0.00001 0.00000 -0.00009 -0.00009 1.80437 A11 2.07446 0.00000 0.00000 -0.00012 -0.00012 2.07434 A12 2.08804 0.00000 0.00000 0.00004 0.00004 2.08808 A13 1.59513 -0.00001 0.00000 0.00018 0.00018 1.59531 A14 1.76367 0.00004 0.00000 0.00022 0.00022 1.76389 A15 2.00181 0.00000 0.00000 -0.00007 -0.00007 2.00174 A16 1.80432 0.00000 0.00000 0.00013 0.00013 1.80445 A17 1.76374 0.00002 0.00000 0.00034 0.00034 1.76408 A18 1.59491 0.00001 0.00000 0.00023 0.00023 1.59514 A19 2.08838 -0.00001 0.00000 -0.00023 -0.00023 2.08815 A20 2.07436 -0.00001 0.00000 -0.00010 -0.00010 2.07427 A21 2.00170 0.00001 0.00000 -0.00002 -0.00002 2.00168 A22 2.12345 0.00006 0.00000 0.00009 0.00009 2.12354 A23 2.05037 -0.00005 0.00000 -0.00032 -0.00032 2.05005 A24 2.05020 -0.00003 0.00000 -0.00012 -0.00012 2.05008 A25 1.80443 0.00000 0.00000 -0.00010 -0.00010 1.80433 A26 1.59530 -0.00002 0.00000 -0.00008 -0.00008 1.59522 A27 1.76360 0.00003 0.00000 0.00010 0.00010 1.76370 A28 2.07456 0.00000 0.00000 -0.00025 -0.00025 2.07431 A29 2.08806 -0.00001 0.00000 0.00018 0.00018 2.08824 A30 2.00166 0.00001 0.00000 0.00011 0.00011 2.00177 D1 1.13091 -0.00003 0.00000 -0.00106 -0.00106 1.12984 D2 -1.63866 0.00001 0.00000 0.00007 0.00007 -1.63860 D3 3.07185 0.00001 0.00000 -0.00059 -0.00059 3.07126 D4 0.30227 0.00005 0.00000 0.00054 0.00054 0.30282 D5 -0.60069 -0.00001 0.00000 -0.00062 -0.00062 -0.60131 D6 2.91292 0.00003 0.00000 0.00051 0.00051 2.91344 D7 -0.00108 0.00000 0.00000 0.00184 0.00184 0.00076 D8 -2.09801 0.00001 0.00000 0.00214 0.00214 -2.09587 D9 2.16938 0.00001 0.00000 0.00204 0.00204 2.17142 D10 -2.17156 0.00000 0.00000 0.00186 0.00186 -2.16970 D11 2.01470 0.00001 0.00000 0.00216 0.00216 2.01686 D12 -0.00109 0.00000 0.00000 0.00206 0.00206 0.00097 D13 2.09576 -0.00001 0.00000 0.00186 0.00186 2.09762 D14 -0.00116 0.00000 0.00000 0.00216 0.00216 0.00100 D15 -2.01696 0.00000 0.00000 0.00206 0.00206 -2.01490 D16 -1.12988 0.00003 0.00000 -0.00054 -0.00054 -1.13042 D17 0.60132 0.00001 0.00000 -0.00042 -0.00042 0.60090 D18 -3.07120 -0.00001 0.00000 -0.00077 -0.00077 -3.07196 D19 1.63966 -0.00001 0.00000 -0.00165 -0.00165 1.63802 D20 -2.91232 -0.00003 0.00000 -0.00152 -0.00152 -2.91384 D21 -0.30165 -0.00005 0.00000 -0.00187 -0.00187 -0.30352 D22 -0.00109 0.00000 0.00000 0.00150 0.00150 0.00041 D23 -2.17192 0.00000 0.00000 0.00156 0.00156 -2.17036 D24 2.09550 -0.00001 0.00000 0.00149 0.00149 2.09699 D25 -2.09787 0.00000 0.00000 0.00159 0.00159 -2.09628 D26 2.01449 0.00001 0.00000 0.00165 0.00165 2.01613 D27 -0.00128 0.00000 0.00000 0.00157 0.00157 0.00029 D28 2.16940 0.00001 0.00000 0.00159 0.00159 2.17100 D29 -0.00143 0.00001 0.00000 0.00165 0.00165 0.00022 D30 -2.01720 0.00000 0.00000 0.00158 0.00158 -2.01561 D31 1.13091 -0.00003 0.00000 -0.00073 -0.00073 1.13018 D32 -1.63865 0.00001 0.00000 0.00036 0.00036 -1.63829 D33 3.07237 0.00000 0.00000 -0.00032 -0.00032 3.07205 D34 0.30281 0.00003 0.00000 0.00077 0.00077 0.30358 D35 -0.59992 -0.00003 0.00000 -0.00104 -0.00104 -0.60096 D36 2.91370 0.00000 0.00000 0.00005 0.00005 2.91375 D37 -1.12988 0.00002 0.00000 -0.00083 -0.00083 -1.13071 D38 0.60155 0.00000 0.00000 -0.00107 -0.00107 0.60048 D39 -3.07109 -0.00001 0.00000 -0.00097 -0.00097 -3.07206 D40 1.63972 -0.00002 0.00000 -0.00196 -0.00196 1.63776 D41 -2.91204 -0.00004 0.00000 -0.00220 -0.00220 -2.91424 D42 -0.30149 -0.00005 0.00000 -0.00210 -0.00210 -0.30359 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003683 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-4.503117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515667 -1.140697 -2.057680 2 6 0 1.756220 -0.134387 -1.142404 3 6 0 1.097770 -0.084612 0.070958 4 6 0 -0.944004 0.230654 -0.486126 5 6 0 -0.895932 0.274567 -1.865972 6 6 0 -0.526549 -0.826294 -2.614194 7 1 0 -0.799657 -1.805101 -2.265841 8 1 0 -0.438052 -0.738222 -3.680839 9 1 0 1.997373 -1.112135 -3.017099 10 1 0 1.292711 -2.127593 -1.696688 11 1 0 2.184368 0.781154 -1.512585 12 1 0 0.848640 -1.006093 0.563716 13 1 0 1.262111 0.746719 0.730671 14 1 0 -0.806324 1.242130 -2.328938 15 1 0 -1.173079 1.122837 0.066021 16 1 0 -1.243265 -0.682935 -0.006762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412686 1.381405 0.000000 4 C 3.224960 2.802707 2.139761 0.000000 5 C 2.802773 2.779336 2.802776 1.381381 0.000000 6 C 2.139907 2.802844 3.224677 2.412485 1.381367 7 H 2.417744 3.253598 3.467123 2.707863 2.119949 8 H 2.571701 3.409267 4.106329 3.376522 2.128177 9 H 1.073937 2.128057 3.376564 4.106167 3.408702 10 H 1.074238 2.120127 2.708568 3.468383 3.254103 11 H 2.106609 1.076364 2.106621 3.338170 3.141618 12 H 2.708276 2.120004 1.074246 2.417702 3.253768 13 H 3.376616 2.128122 1.073937 2.571743 3.409199 14 H 3.338126 3.141543 3.338460 2.106655 1.076357 15 H 4.106464 3.409061 2.571909 1.073932 2.128137 16 H 3.468071 3.253843 2.417535 1.074240 2.119932 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.073927 1.808648 0.000000 9 H 2.571812 2.977913 2.551795 0.000000 10 H 2.417623 2.192245 2.977037 1.808643 0.000000 11 H 3.338637 4.020014 3.726515 2.425504 3.047909 12 H 3.467359 3.370710 4.443374 3.762056 2.562105 13 H 4.106312 4.443170 4.955505 4.247556 3.762270 14 H 2.106661 3.047892 2.425913 3.725164 4.020039 15 H 3.376487 3.761628 4.247677 4.955047 4.444384 16 H 2.707939 2.561148 3.761683 4.443880 3.372544 11 12 13 14 15 11 H 0.000000 12 H 3.047859 0.000000 13 H 2.425683 1.808641 0.000000 14 H 3.134193 4.020057 3.726267 0.000000 15 H 3.725747 2.977816 2.552132 2.425813 0.000000 16 H 4.019916 2.192245 2.977352 3.047834 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070331 -1.206086 0.178097 2 6 0 1.389698 0.000497 -0.413864 3 6 0 1.069475 1.206599 0.178634 4 6 0 -1.070286 1.205993 0.178104 5 6 0 -1.389638 -0.000489 -0.414037 6 6 0 -1.069575 -1.206491 0.178663 7 1 0 -1.095514 -1.280539 1.250039 8 1 0 -1.275419 -2.124294 -0.339590 9 1 0 1.276376 -2.123296 -0.341145 10 1 0 1.096731 -1.281191 1.249382 11 1 0 1.567233 0.000791 -1.475486 12 1 0 1.095523 1.280914 1.249990 13 1 0 1.275428 2.124259 -0.339849 14 1 0 -1.566960 -0.000774 -1.475687 15 1 0 -1.276703 2.123382 -0.340663 16 1 0 -1.096722 1.280609 1.249423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354250 3.7592067 2.3805457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8433204267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802410 A.U. after 10 cycles Convg = 0.3424D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017986 0.000007476 -0.000040691 2 6 0.000064973 -0.000020099 -0.000004613 3 6 -0.000024055 0.000028675 0.000038946 4 6 0.000005643 0.000015369 0.000084904 5 6 -0.000056904 0.000000182 -0.000048922 6 6 0.000009261 -0.000004673 -0.000049623 7 1 -0.000000541 -0.000004094 -0.000010288 8 1 -0.000016065 -0.000002303 -0.000004335 9 1 0.000019571 -0.000024076 0.000010563 10 1 -0.000004939 0.000000839 0.000003836 11 1 -0.000022676 0.000010093 -0.000009042 12 1 -0.000004435 0.000002854 0.000008111 13 1 0.000008950 -0.000011896 0.000009718 14 1 0.000013362 0.000002105 -0.000003235 15 1 -0.000004691 -0.000000335 0.000002743 16 1 -0.000005441 -0.000000118 0.000011928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084904 RMS 0.000024281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099005 RMS 0.000017296 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17112 0.00179 0.01528 0.01627 0.01811 Eigenvalues --- 0.02075 0.04051 0.04170 0.05238 0.06079 Eigenvalues --- 0.06317 0.06438 0.06512 0.06818 0.06981 Eigenvalues --- 0.07797 0.07897 0.08197 0.08402 0.08737 Eigenvalues --- 0.09564 0.10032 0.10846 0.14972 0.14992 Eigenvalues --- 0.15902 0.19241 0.25217 0.34341 0.34356 Eigenvalues --- 0.34382 0.34440 0.34459 0.34537 0.34558 Eigenvalues --- 0.34572 0.34599 0.36133 0.38600 0.39459 Eigenvalues --- 0.40666 0.482521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.61154 -0.57208 0.18138 0.17875 -0.15219 R5 D33 D42 D34 D39 1 -0.15173 -0.11578 -0.11298 -0.11296 -0.10911 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03975 0.17875 -0.00003 -0.17112 2 R2 -0.49753 -0.57208 0.00000 0.00179 3 R3 -0.00185 0.00064 0.00000 0.01528 4 R4 -0.00216 -0.00213 -0.00001 0.01627 5 R5 -0.05376 -0.15173 -0.00001 0.01811 6 R6 -0.00373 0.00760 0.00001 0.02075 7 R7 0.34487 0.61154 0.00000 0.04051 8 R8 -0.00696 0.00007 0.00000 0.04170 9 R9 -0.00748 -0.00035 0.00000 0.05238 10 R10 -0.04497 -0.15219 0.00001 0.06079 11 R11 -0.00766 -0.00259 0.00000 0.06317 12 R12 -0.00677 -0.00205 0.00000 0.06438 13 R13 0.02293 0.18138 0.00000 0.06512 14 R14 -0.00373 0.00611 -0.00001 0.06818 15 R15 -0.00216 -0.00134 0.00000 0.06981 16 R16 -0.00185 0.00090 -0.00003 0.07797 17 A1 0.17468 0.10455 -0.00001 0.07897 18 A2 -0.05130 -0.03478 0.00002 0.08197 19 A3 -0.01087 -0.01922 0.00001 0.08402 20 A4 -0.00835 -0.01318 0.00000 0.08737 21 A5 -0.00608 0.02381 -0.00002 0.09564 22 A6 -0.02266 -0.00580 -0.00001 0.10032 23 A7 -0.02368 -0.00525 0.00006 0.10846 24 A8 -0.01842 0.00336 0.00000 0.14972 25 A9 -0.01152 0.00240 0.00000 0.14992 26 A10 0.02541 -0.10239 -0.00001 0.15902 27 A11 0.05866 0.03772 0.00000 0.19241 28 A12 0.07453 0.04126 0.00002 0.25217 29 A13 0.00637 -0.06832 0.00000 0.34341 30 A14 -0.05009 0.00695 0.00000 0.34356 31 A15 -0.13040 0.00464 0.00000 0.34382 32 A16 -0.01728 -0.10644 0.00000 0.34440 33 A17 -0.03541 -0.02752 0.00001 0.34459 34 A18 -0.06035 -0.01558 0.00000 0.34537 35 A19 0.01844 0.04372 0.00000 0.34558 36 A20 0.02201 0.02861 0.00001 0.34572 37 A21 0.01656 0.00511 0.00000 0.34599 38 A22 -0.00417 -0.00710 0.00001 0.36133 39 A23 -0.02292 0.00031 -0.00002 0.38600 40 A24 -0.00702 0.00545 0.00003 0.39459 41 A25 0.15044 0.09218 0.00000 0.40666 42 A26 0.01315 0.02774 0.00013 0.48252 43 A27 -0.00987 -0.00592 0.000001000.00000 44 A28 -0.01452 -0.02262 0.000001000.00000 45 A29 -0.04160 -0.02922 0.000001000.00000 46 A30 -0.02490 -0.00732 0.000001000.00000 47 D1 -0.14910 0.05626 0.000001000.00000 48 D2 0.01473 0.05416 0.000001000.00000 49 D3 -0.06118 0.09676 0.000001000.00000 50 D4 0.10265 0.09465 0.000001000.00000 51 D5 -0.24254 -0.02810 0.000001000.00000 52 D6 -0.07870 -0.03020 0.000001000.00000 53 D7 -0.00266 -0.00282 0.000001000.00000 54 D8 -0.01636 -0.00262 0.000001000.00000 55 D9 0.00738 -0.00073 0.000001000.00000 56 D10 -0.01233 -0.00066 0.000001000.00000 57 D11 -0.02603 -0.00047 0.000001000.00000 58 D12 -0.00230 0.00143 0.000001000.00000 59 D13 0.01330 0.00144 0.000001000.00000 60 D14 -0.00040 0.00163 0.000001000.00000 61 D15 0.02334 0.00353 0.000001000.00000 62 D16 0.23339 0.05533 0.000001000.00000 63 D17 0.27550 -0.07450 0.000001000.00000 64 D18 0.24241 0.09899 0.000001000.00000 65 D19 0.06816 0.05763 0.000001000.00000 66 D20 0.11026 -0.07220 0.000001000.00000 67 D21 0.07717 0.10128 0.000001000.00000 68 D22 -0.00834 -0.01316 0.000001000.00000 69 D23 -0.00682 -0.00719 0.000001000.00000 70 D24 -0.00576 -0.00557 0.000001000.00000 71 D25 -0.07550 -0.01563 0.000001000.00000 72 D26 -0.07398 -0.00967 0.000001000.00000 73 D27 -0.07292 -0.00804 0.000001000.00000 74 D28 0.06287 -0.00563 0.000001000.00000 75 D29 0.06439 0.00033 0.000001000.00000 76 D30 0.06545 0.00196 0.000001000.00000 77 D31 -0.17999 -0.02751 0.000001000.00000 78 D32 -0.07564 -0.02468 0.000001000.00000 79 D33 -0.22745 -0.11578 0.000001000.00000 80 D34 -0.12310 -0.11296 0.000001000.00000 81 D35 -0.10522 0.04504 0.000001000.00000 82 D36 -0.00087 0.04786 0.000001000.00000 83 D37 0.10429 -0.06560 0.000001000.00000 84 D38 0.20486 0.01489 0.000001000.00000 85 D39 0.03063 -0.10911 0.000001000.00000 86 D40 -0.00329 -0.06947 0.000001000.00000 87 D41 0.09728 0.01102 0.000001000.00000 88 D42 -0.07695 -0.11298 0.000001000.00000 RFO step: Lambda0=4.168851792D-09 Lambda=-1.30486378D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025069 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00004 0.00000 0.00010 0.00010 2.61056 R2 4.04384 0.00005 0.00000 0.00031 0.00031 4.04415 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61048 0.00007 0.00000 0.00010 0.00010 2.61058 R6 2.03403 0.00000 0.00000 0.00003 0.00003 2.03407 R7 4.04356 0.00001 0.00000 0.00037 0.00037 4.04393 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R9 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R10 2.61043 0.00010 0.00000 0.00017 0.00017 2.61060 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03002 0.00001 0.00000 0.00003 0.00003 2.03004 R13 2.61041 0.00005 0.00000 0.00015 0.00015 2.61055 R14 2.03402 0.00000 0.00000 0.00004 0.00004 2.03406 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80438 0.00000 0.00000 0.00001 0.00001 1.80439 A2 2.08798 0.00000 0.00000 0.00006 0.00006 2.08804 A3 2.07457 0.00000 0.00000 -0.00005 -0.00005 2.07451 A4 1.76382 0.00002 0.00000 0.00011 0.00011 1.76393 A5 1.59510 0.00000 0.00000 -0.00003 -0.00003 1.59507 A6 2.00175 0.00000 0.00000 -0.00005 -0.00005 2.00170 A7 2.12377 0.00003 0.00000 0.00008 0.00008 2.12385 A8 2.04995 -0.00002 0.00000 -0.00008 -0.00008 2.04986 A9 2.04995 -0.00002 0.00000 -0.00008 -0.00008 2.04987 A10 1.80437 0.00000 0.00000 0.00003 0.00003 1.80440 A11 2.07434 0.00000 0.00000 0.00007 0.00007 2.07441 A12 2.08808 0.00000 0.00000 -0.00004 -0.00004 2.08804 A13 1.59531 -0.00001 0.00000 -0.00010 -0.00010 1.59521 A14 1.76389 0.00001 0.00000 0.00012 0.00012 1.76401 A15 2.00174 -0.00001 0.00000 -0.00006 -0.00006 2.00168 A16 1.80445 -0.00001 0.00000 -0.00003 -0.00003 1.80443 A17 1.76408 0.00001 0.00000 -0.00007 -0.00007 1.76401 A18 1.59514 0.00000 0.00000 0.00002 0.00002 1.59517 A19 2.08815 0.00000 0.00000 -0.00001 -0.00001 2.08814 A20 2.07427 0.00001 0.00000 0.00009 0.00009 2.07435 A21 2.00168 -0.00001 0.00000 -0.00004 -0.00004 2.00164 A22 2.12354 0.00003 0.00000 0.00014 0.00014 2.12367 A23 2.05005 -0.00001 0.00000 -0.00010 -0.00010 2.04995 A24 2.05008 -0.00002 0.00000 -0.00014 -0.00014 2.04994 A25 1.80433 -0.00001 0.00000 0.00002 0.00002 1.80435 A26 1.59522 0.00000 0.00000 -0.00009 -0.00009 1.59513 A27 1.76370 0.00002 0.00000 0.00016 0.00016 1.76386 A28 2.07431 0.00000 0.00000 0.00003 0.00003 2.07434 A29 2.08824 0.00000 0.00000 -0.00002 -0.00002 2.08822 A30 2.00177 -0.00001 0.00000 -0.00005 -0.00005 2.00171 D1 1.12984 -0.00001 0.00000 0.00014 0.00014 1.12998 D2 -1.63860 0.00000 0.00000 0.00042 0.00042 -1.63817 D3 3.07126 0.00001 0.00000 0.00031 0.00031 3.07157 D4 0.30282 0.00002 0.00000 0.00059 0.00059 0.30341 D5 -0.60131 0.00000 0.00000 0.00019 0.00019 -0.60112 D6 2.91344 0.00001 0.00000 0.00047 0.00047 2.91391 D7 0.00076 0.00000 0.00000 -0.00039 -0.00039 0.00037 D8 -2.09587 0.00000 0.00000 -0.00039 -0.00039 -2.09626 D9 2.17142 0.00000 0.00000 -0.00033 -0.00033 2.17109 D10 -2.16970 -0.00001 0.00000 -0.00050 -0.00050 -2.17020 D11 2.01686 -0.00001 0.00000 -0.00050 -0.00050 2.01636 D12 0.00097 0.00000 0.00000 -0.00044 -0.00044 0.00052 D13 2.09762 -0.00001 0.00000 -0.00045 -0.00045 2.09717 D14 0.00100 0.00000 0.00000 -0.00045 -0.00045 0.00054 D15 -2.01490 0.00000 0.00000 -0.00040 -0.00040 -2.01530 D16 -1.13042 0.00001 0.00000 0.00019 0.00019 -1.13023 D17 0.60090 0.00001 0.00000 0.00011 0.00011 0.60102 D18 -3.07196 0.00000 0.00000 0.00004 0.00004 -3.07192 D19 1.63802 0.00000 0.00000 -0.00009 -0.00009 1.63793 D20 -2.91384 0.00000 0.00000 -0.00017 -0.00017 -2.91401 D21 -0.30352 -0.00001 0.00000 -0.00024 -0.00024 -0.30376 D22 0.00041 0.00000 0.00000 -0.00030 -0.00030 0.00011 D23 -2.17036 0.00000 0.00000 -0.00025 -0.00025 -2.17061 D24 2.09699 0.00000 0.00000 -0.00020 -0.00020 2.09678 D25 -2.09628 0.00000 0.00000 -0.00034 -0.00034 -2.09662 D26 2.01613 0.00000 0.00000 -0.00029 -0.00029 2.01584 D27 0.00029 0.00000 0.00000 -0.00025 -0.00025 0.00005 D28 2.17100 0.00000 0.00000 -0.00028 -0.00028 2.17072 D29 0.00022 0.00000 0.00000 -0.00023 -0.00023 -0.00001 D30 -2.01561 0.00001 0.00000 -0.00018 -0.00018 -2.01580 D31 1.13018 -0.00001 0.00000 0.00005 0.00005 1.13023 D32 -1.63829 0.00000 0.00000 0.00039 0.00039 -1.63790 D33 3.07205 -0.00001 0.00000 -0.00007 -0.00007 3.07198 D34 0.30358 0.00001 0.00000 0.00028 0.00028 0.30386 D35 -0.60096 -0.00001 0.00000 0.00000 0.00000 -0.60096 D36 2.91375 0.00000 0.00000 0.00035 0.00035 2.91410 D37 -1.13071 0.00002 0.00000 0.00028 0.00028 -1.13043 D38 0.60048 0.00001 0.00000 0.00019 0.00019 0.60067 D39 -3.07206 0.00000 0.00000 0.00007 0.00007 -3.07199 D40 1.63776 0.00001 0.00000 -0.00006 -0.00006 1.63770 D41 -2.91424 0.00000 0.00000 -0.00015 -0.00015 -2.91439 D42 -0.30359 -0.00001 0.00000 -0.00027 -0.00027 -0.30386 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-6.316010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 3.3665 1.5481 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0742 1.0885 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5481 3.3665 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0739 1.0998 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 1.0885 1.0998 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3836 60.9256 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6327 121.8684 113.0551 -DE/DX = 0.0 ! ! A3 A(2,1,10) 118.8639 121.6529 112.8926 -DE/DX = 0.0 ! ! A4 A(6,1,9) 101.0593 98.039 112.9219 -DE/DX = 0.0 ! ! A5 A(6,1,10) 91.3923 112.0597 111.4258 -DE/DX = 0.0 ! ! A6 A(9,1,10) 114.6919 116.4781 106.6507 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.683 125.2996 125.2996 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.4533 118.9777 115.7184 -DE/DX = 0.0 ! ! A9 A(3,2,11) 117.4537 115.7184 118.9777 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3828 100.0 60.9256 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.8511 113.0551 121.8684 -DE/DX = 0.0 ! ! A12 A(2,3,13) 119.6381 112.8926 121.6529 -DE/DX = 0.0 ! ! A13 A(4,3,12) 91.4047 112.9219 98.039 -DE/DX = 0.0 ! ! A14 A(4,3,13) 101.0635 111.4258 112.0597 -DE/DX = 0.0 ! ! A15 A(12,3,13) 114.6911 106.6507 116.4781 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3876 100.0 60.9256 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.0745 111.4258 98.039 -DE/DX = 0.0 ! ! A18 A(3,4,16) 91.3948 112.9219 112.0597 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.6419 112.8926 121.8684 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.8468 113.0551 121.6529 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6879 106.6507 116.4781 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6698 125.2996 125.2996 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4593 115.7184 118.9777 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.461 118.9777 115.7184 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3808 60.9256 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,7) 91.3995 112.0597 111.4258 -DE/DX = 0.0 ! ! A27 A(1,6,8) 101.0525 98.039 112.9219 -DE/DX = 0.0 ! ! A28 A(5,6,7) 118.8492 121.6529 112.8926 -DE/DX = 0.0 ! ! A29 A(5,6,8) 119.6473 121.8684 113.0551 -DE/DX = 0.0 ! ! A30 A(7,6,8) 114.6927 116.4781 106.6507 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7353 98.64 118.6696 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -93.8848 -80.5753 -60.5685 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 175.9702 179.5928 -1.6524 -DE/DX = 0.0 ! ! D4 D(9,1,2,11) 17.3501 0.3775 179.1095 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -34.4524 -0.6859 -122.8342 -DE/DX = 0.0 ! ! D6 D(10,1,2,11) 166.9275 -179.9013 57.9277 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0434 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -120.0844 -114.9954 119.5724 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 124.4135 122.1109 -120.4185 -DE/DX = 0.0 ! ! D10 D(9,1,6,5) -124.3147 -122.1109 120.4185 -DE/DX = 0.0 ! ! D11 D(9,1,6,7) 115.5576 122.8937 -120.0091 -DE/DX = 0.0 ! ! D12 D(9,1,6,8) 0.0554 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) 120.1848 114.9954 -119.5724 -DE/DX = 0.0 ! ! D14 D(10,1,6,7) 0.0571 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,8) -115.4451 -122.8937 120.0091 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7685 -118.6696 -98.64 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 34.4292 1.6524 -179.5928 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.0106 122.8342 0.6859 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) 93.8515 60.5685 80.5753 -DE/DX = 0.0 ! ! D20 D(11,2,3,12) -166.9508 -179.1095 -0.3775 -DE/DX = 0.0 ! ! D21 D(11,2,3,13) -17.3906 -57.9277 179.9013 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0235 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -124.3527 -119.5724 -122.1109 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 120.1484 120.4185 114.9954 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -120.1081 -120.4185 122.1109 -DE/DX = 0.0 ! ! D26 D(12,3,4,15) 115.5158 120.0091 0.0 -DE/DX = 0.0 ! ! D27 D(12,3,4,16) 0.0169 0.0 -122.8937 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.3889 119.5724 -114.9954 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) 0.0127 0.0 122.8937 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -115.4861 -120.0091 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7547 118.6696 98.64 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8673 -60.5685 -80.5753 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 176.0156 -122.8342 179.5928 -DE/DX = 0.0 ! ! D34 D(15,4,5,14) 17.3936 57.9277 0.3775 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -34.4327 -1.6524 -0.6859 -DE/DX = 0.0 ! ! D36 D(16,4,5,14) 166.9453 179.1095 -179.9013 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7849 -98.64 -118.6696 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 34.4048 0.6859 122.8342 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -176.0162 -179.5928 1.6524 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8368 80.5753 60.5685 -DE/DX = 0.0 ! ! D41 D(14,5,6,7) -166.9736 179.9013 -57.9277 -DE/DX = 0.0 ! ! D42 D(14,5,6,8) -17.3945 -0.3775 -179.1095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515667 -1.140697 -2.057680 2 6 0 1.756220 -0.134387 -1.142404 3 6 0 1.097770 -0.084612 0.070958 4 6 0 -0.944004 0.230654 -0.486126 5 6 0 -0.895932 0.274567 -1.865972 6 6 0 -0.526549 -0.826294 -2.614194 7 1 0 -0.799657 -1.805101 -2.265841 8 1 0 -0.438052 -0.738222 -3.680839 9 1 0 1.997373 -1.112135 -3.017099 10 1 0 1.292711 -2.127593 -1.696688 11 1 0 2.184368 0.781154 -1.512585 12 1 0 0.848640 -1.006093 0.563716 13 1 0 1.262111 0.746719 0.730671 14 1 0 -0.806324 1.242130 -2.328938 15 1 0 -1.173079 1.122837 0.066021 16 1 0 -1.243265 -0.682935 -0.006762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412686 1.381405 0.000000 4 C 3.224960 2.802707 2.139761 0.000000 5 C 2.802773 2.779336 2.802776 1.381381 0.000000 6 C 2.139907 2.802844 3.224677 2.412485 1.381367 7 H 2.417744 3.253598 3.467123 2.707863 2.119949 8 H 2.571701 3.409267 4.106329 3.376522 2.128177 9 H 1.073937 2.128057 3.376564 4.106167 3.408702 10 H 1.074238 2.120127 2.708568 3.468383 3.254103 11 H 2.106609 1.076364 2.106621 3.338170 3.141618 12 H 2.708276 2.120004 1.074246 2.417702 3.253768 13 H 3.376616 2.128122 1.073937 2.571743 3.409199 14 H 3.338126 3.141543 3.338460 2.106655 1.076357 15 H 4.106464 3.409061 2.571909 1.073932 2.128137 16 H 3.468071 3.253843 2.417535 1.074240 2.119932 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.073927 1.808648 0.000000 9 H 2.571812 2.977913 2.551795 0.000000 10 H 2.417623 2.192245 2.977037 1.808643 0.000000 11 H 3.338637 4.020014 3.726515 2.425504 3.047909 12 H 3.467359 3.370710 4.443374 3.762056 2.562105 13 H 4.106312 4.443170 4.955505 4.247556 3.762270 14 H 2.106661 3.047892 2.425913 3.725164 4.020039 15 H 3.376487 3.761628 4.247677 4.955047 4.444384 16 H 2.707939 2.561148 3.761683 4.443880 3.372544 11 12 13 14 15 11 H 0.000000 12 H 3.047859 0.000000 13 H 2.425683 1.808641 0.000000 14 H 3.134193 4.020057 3.726267 0.000000 15 H 3.725747 2.977816 2.552132 2.425813 0.000000 16 H 4.019916 2.192245 2.977352 3.047834 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070331 -1.206086 0.178097 2 6 0 1.389698 0.000497 -0.413864 3 6 0 1.069475 1.206599 0.178634 4 6 0 -1.070286 1.205993 0.178104 5 6 0 -1.389638 -0.000489 -0.414037 6 6 0 -1.069575 -1.206491 0.178663 7 1 0 -1.095514 -1.280539 1.250039 8 1 0 -1.275419 -2.124294 -0.339590 9 1 0 1.276376 -2.123296 -0.341145 10 1 0 1.096731 -1.281191 1.249382 11 1 0 1.567233 0.000791 -1.475486 12 1 0 1.095523 1.280914 1.249990 13 1 0 1.275428 2.124259 -0.339849 14 1 0 -1.566960 -0.000774 -1.475687 15 1 0 -1.276703 2.123382 -0.340663 16 1 0 -1.096722 1.280609 1.249423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354250 3.7592067 2.3805457 ********************************************************************** 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 -- -11.16951 -11.16895 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09242 -1.03911 -0.94469 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66475 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52293 -0.50442 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17072 0.26437 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35699 0.37640 0.38691 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43031 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59319 0.63307 0.84110 0.87173 0.96820 Alpha virt. eigenvalues -- 0.96901 0.98628 1.00490 1.01010 1.07040 Alpha virt. eigenvalues -- 1.08309 1.09474 1.12981 1.16185 1.18653 Alpha virt. eigenvalues -- 1.25693 1.25788 1.31751 1.32586 1.32654 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37364 1.40835 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46684 1.47399 1.61232 1.78600 Alpha virt. eigenvalues -- 1.84872 1.86670 1.97394 2.11090 2.63470 Alpha virt. eigenvalues -- 2.69604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342243 0.439267 -0.105835 -0.020024 -0.033006 0.081096 2 C 0.439267 5.282093 0.439168 -0.033018 -0.086085 -0.033008 3 C -0.105835 0.439168 5.342228 0.081215 -0.033014 -0.020026 4 C -0.020024 -0.033018 0.081215 5.342266 0.439168 -0.105891 5 C -0.033006 -0.086085 -0.033014 0.439168 5.282114 0.439269 6 C 0.081096 -0.033008 -0.020026 -0.105891 0.439269 5.342228 7 H -0.016285 -0.000076 0.000333 0.000911 -0.054326 0.395214 8 H -0.009504 0.000417 0.000120 0.003248 -0.044222 0.392464 9 H 0.392463 -0.044245 0.003248 0.000121 0.000418 -0.009498 10 H 0.395201 -0.054289 0.000912 0.000331 -0.000076 -0.016283 11 H -0.043463 0.407772 -0.043464 0.000473 -0.000294 0.000475 12 H 0.000914 -0.054317 0.395201 -0.016292 -0.000075 0.000333 13 H 0.003248 -0.044230 0.392460 -0.009508 0.000418 0.000121 14 H 0.000474 -0.000294 0.000475 -0.043451 0.407761 -0.043447 15 H 0.000121 0.000417 -0.009501 0.392468 -0.044228 0.003249 16 H 0.000333 -0.000075 -0.016293 0.395208 -0.054325 0.000909 7 8 9 10 11 12 1 C -0.016285 -0.009504 0.392463 0.395201 -0.043463 0.000914 2 C -0.000076 0.000417 -0.044245 -0.054289 0.407772 -0.054317 3 C 0.000333 0.000120 0.003248 0.000912 -0.043464 0.395201 4 C 0.000911 0.003248 0.000121 0.000331 0.000473 -0.016292 5 C -0.054326 -0.044222 0.000418 -0.000076 -0.000294 -0.000075 6 C 0.395214 0.392464 -0.009498 -0.016283 0.000475 0.000333 7 H 0.477414 -0.023474 0.000227 -0.001576 -0.000006 -0.000069 8 H -0.023474 0.468305 -0.000081 0.000225 -0.000007 -0.000004 9 H 0.000227 -0.000081 0.468348 -0.023476 -0.002371 -0.000029 10 H -0.001576 0.000225 -0.023476 0.477372 0.002373 0.001744 11 H -0.000006 -0.000007 -0.002371 0.002373 0.469716 0.002374 12 H -0.000069 -0.000004 -0.000029 0.001744 0.002374 0.477421 13 H -0.000004 -0.000001 -0.000059 -0.000029 -0.002369 -0.023474 14 H 0.002373 -0.002367 -0.000007 -0.000006 0.000041 -0.000006 15 H -0.000029 -0.000059 -0.000001 -0.000004 -0.000007 0.000227 16 H 0.001747 -0.000029 -0.000004 -0.000069 -0.000006 -0.001576 13 14 15 16 1 C 0.003248 0.000474 0.000121 0.000333 2 C -0.044230 -0.000294 0.000417 -0.000075 3 C 0.392460 0.000475 -0.009501 -0.016293 4 C -0.009508 -0.043451 0.392468 0.395208 5 C 0.000418 0.407761 -0.044228 -0.054325 6 C 0.000121 -0.043447 0.003249 0.000909 7 H -0.000004 0.002373 -0.000029 0.001747 8 H -0.000001 -0.002367 -0.000059 -0.000029 9 H -0.000059 -0.000007 -0.000001 -0.000004 10 H -0.000029 -0.000006 -0.000004 -0.000069 11 H -0.002369 0.000041 -0.000007 -0.000006 12 H -0.023474 -0.000006 0.000227 -0.001576 13 H 0.468333 -0.000007 -0.000081 0.000226 14 H -0.000007 0.469686 -0.002369 0.002374 15 H -0.000081 -0.002369 0.468332 -0.023478 16 H 0.000226 0.002374 -0.023478 0.477421 Mulliken atomic charges: 1 1 C -0.427242 2 C -0.219497 3 C -0.427227 4 C -0.427224 5 C -0.219496 6 C -0.427206 7 H 0.217625 8 H 0.214967 9 H 0.214945 10 H 0.217652 11 H 0.208764 12 H 0.217629 13 H 0.214957 14 H 0.208772 15 H 0.214942 16 H 0.217639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005355 2 C -0.010733 3 C 0.005359 4 C 0.005358 5 C -0.010724 6 C 0.005386 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8236 YY= -35.7161 ZZ= -36.1421 XY= -0.0022 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1779 ZZ= 2.7519 XY= -0.0022 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0013 ZZZ= 1.4129 XYY= -0.0017 XXY= 0.0027 XXZ= -2.2482 XZZ= 0.0004 YZZ= -0.0010 YYZ= -1.4223 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1176 YYYY= -307.7387 ZZZZ= -89.1417 XXXY= -0.0158 XXXZ= -0.0026 YYYX= 0.0004 YYYZ= 0.0002 ZZZX= 0.0005 ZZZY= -0.0010 XXYY= -116.4677 XXZZ= -75.9856 YYZZ= -68.2252 XXYZ= -0.0009 YYXZ= 0.0003 ZZXY= -0.0046 N-N= 2.288433204267D+02 E-N=-9.960330867153D+02 KE= 2.312145121607D+02 1|1|UNPC-CHWS-100|FTS|RHF|3-21G|C6H10|SL2810|29-Nov-2012|0||# opt=(qst 2,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,1.515666827,-1.1406969265,-2.0576803976|C,1.756219915,-0.1343872888,- 1.1424040209|C,1.0977702942,-0.0846117271,0.0709575761|C,-0.9440040169 ,0.2306541732,-0.4861258683|C,-0.8959324292,0.2745671405,-1.8659719692 |C,-0.5265485219,-0.8262937743,-2.6141939653|H,-0.7996568403,-1.805101 2364,-2.2658412566|H,-0.4380523476,-0.7382217159,-3.6808389378|H,1.997 3729523,-1.1121347712,-3.0170993122|H,1.2927107003,-2.1275925985,-1.69 6687792|H,2.184367851,0.781153603,-1.5125847566|H,0.8486395355,-1.0060 929961,0.5637156256|H,1.2621112014,0.7467189623,0.73067102|H,-0.806323 6483,1.2421299906,-2.3289379952|H,-1.1730792175,1.122836602,0.06602075 29|H,-1.2432646453,-0.6829352068,-0.006762443||Version=EM64W-G09RevC.0 1|State=1-A|HF=-231.6028024|RMSD=3.424e-009|RMSF=2.428e-005|Dipole=-0. 0152675,-0.0552264,0.0243417|Quadrupole=-3.8222367,1.9669902,1.8552465 ,0.8824624,-1.6511435,0.3696399|PG=C01 [X(C6H10)]||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 13:45:46 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=2,116=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\BOAT\OptimisationQST2AfterAngles.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.515666827,-1.1406969265,-2.0576803976 C,0,1.756219915,-0.1343872888,-1.1424040209 C,0,1.0977702942,-0.0846117271,0.0709575761 C,0,-0.9440040169,0.2306541732,-0.4861258683 C,0,-0.8959324292,0.2745671405,-1.8659719692 C,0,-0.5265485219,-0.8262937743,-2.6141939653 H,0,-0.7996568403,-1.8051012364,-2.2658412566 H,0,-0.4380523476,-0.7382217159,-3.6808389378 H,0,1.9973729523,-1.1121347712,-3.0170993122 H,0,1.2927107003,-2.1275925985,-1.696687792 H,0,2.184367851,0.781153603,-1.5125847566 H,0,0.8486395355,-1.0060929961,0.5637156256 H,0,1.2621112014,0.7467189623,0.73067102 H,0,-0.8063236483,1.2421299906,-2.3289379952 H,0,-1.1730792175,1.122836602,0.0660207529 H,0,-1.2432646453,-0.6829352068,-0.006762443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3836 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.6327 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 118.8639 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 101.0593 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 91.3923 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 114.6919 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.683 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.4533 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 117.4537 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3828 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.8511 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 119.6381 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 91.4047 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 101.0635 calculate D2E/DX2 analytically ! ! A15 A(12,3,13) 114.6911 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3876 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 101.0745 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 91.3948 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 119.6419 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 118.8468 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6879 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6698 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4593 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.461 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3808 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 91.3995 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 101.0525 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 118.8492 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 119.6473 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 114.6927 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7353 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -93.8848 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 175.9702 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,11) 17.3501 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -34.4524 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,11) 166.9275 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0434 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -120.0844 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) 124.4135 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,5) -124.3147 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,7) 115.5576 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,8) 0.0554 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) 120.1848 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,7) 0.0571 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,8) -115.4451 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7685 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) 34.4292 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.0106 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,4) 93.8515 calculate D2E/DX2 analytically ! ! D20 D(11,2,3,12) -166.9508 calculate D2E/DX2 analytically ! ! D21 D(11,2,3,13) -17.3906 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0235 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -124.3527 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 120.1484 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -120.1081 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,15) 115.5158 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,16) 0.0169 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3889 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) 0.0127 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -115.4861 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7547 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.8673 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 176.0156 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,14) 17.3936 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -34.4327 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,14) 166.9453 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7849 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 34.4048 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) -176.0162 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8368 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,7) -166.9736 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,8) -17.3945 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515667 -1.140697 -2.057680 2 6 0 1.756220 -0.134387 -1.142404 3 6 0 1.097770 -0.084612 0.070958 4 6 0 -0.944004 0.230654 -0.486126 5 6 0 -0.895932 0.274567 -1.865972 6 6 0 -0.526549 -0.826294 -2.614194 7 1 0 -0.799657 -1.805101 -2.265841 8 1 0 -0.438052 -0.738222 -3.680839 9 1 0 1.997373 -1.112135 -3.017099 10 1 0 1.292711 -2.127593 -1.696688 11 1 0 2.184368 0.781154 -1.512585 12 1 0 0.848640 -1.006093 0.563716 13 1 0 1.262111 0.746719 0.730671 14 1 0 -0.806324 1.242130 -2.328938 15 1 0 -1.173079 1.122837 0.066021 16 1 0 -1.243265 -0.682935 -0.006762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381396 0.000000 3 C 2.412686 1.381405 0.000000 4 C 3.224960 2.802707 2.139761 0.000000 5 C 2.802773 2.779336 2.802776 1.381381 0.000000 6 C 2.139907 2.802844 3.224677 2.412485 1.381367 7 H 2.417744 3.253598 3.467123 2.707863 2.119949 8 H 2.571701 3.409267 4.106329 3.376522 2.128177 9 H 1.073937 2.128057 3.376564 4.106167 3.408702 10 H 1.074238 2.120127 2.708568 3.468383 3.254103 11 H 2.106609 1.076364 2.106621 3.338170 3.141618 12 H 2.708276 2.120004 1.074246 2.417702 3.253768 13 H 3.376616 2.128122 1.073937 2.571743 3.409199 14 H 3.338126 3.141543 3.338460 2.106655 1.076357 15 H 4.106464 3.409061 2.571909 1.073932 2.128137 16 H 3.468071 3.253843 2.417535 1.074240 2.119932 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.073927 1.808648 0.000000 9 H 2.571812 2.977913 2.551795 0.000000 10 H 2.417623 2.192245 2.977037 1.808643 0.000000 11 H 3.338637 4.020014 3.726515 2.425504 3.047909 12 H 3.467359 3.370710 4.443374 3.762056 2.562105 13 H 4.106312 4.443170 4.955505 4.247556 3.762270 14 H 2.106661 3.047892 2.425913 3.725164 4.020039 15 H 3.376487 3.761628 4.247677 4.955047 4.444384 16 H 2.707939 2.561148 3.761683 4.443880 3.372544 11 12 13 14 15 11 H 0.000000 12 H 3.047859 0.000000 13 H 2.425683 1.808641 0.000000 14 H 3.134193 4.020057 3.726267 0.000000 15 H 3.725747 2.977816 2.552132 2.425813 0.000000 16 H 4.019916 2.192245 2.977352 3.047834 1.808600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070331 -1.206086 0.178097 2 6 0 1.389698 0.000497 -0.413864 3 6 0 1.069475 1.206599 0.178634 4 6 0 -1.070286 1.205993 0.178104 5 6 0 -1.389638 -0.000489 -0.414037 6 6 0 -1.069575 -1.206491 0.178663 7 1 0 -1.095514 -1.280539 1.250039 8 1 0 -1.275419 -2.124294 -0.339590 9 1 0 1.276376 -2.123296 -0.341145 10 1 0 1.096731 -1.281191 1.249382 11 1 0 1.567233 0.000791 -1.475486 12 1 0 1.095523 1.280914 1.249990 13 1 0 1.275428 2.124259 -0.339849 14 1 0 -1.566960 -0.000774 -1.475687 15 1 0 -1.276703 2.123382 -0.340663 16 1 0 -1.096722 1.280609 1.249423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354250 3.7592067 2.3805457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8433204267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\BOAT\OptimisationQST2AfterAngles.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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802410 A.U. after 1 cycles Convg = 0.6803D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-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 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.30D-12 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.87D-14 4.55D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.16951 -11.16895 -11.16862 -11.16834 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09242 -1.03911 -0.94469 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66475 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52293 -0.50442 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14564 0.17072 0.26437 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35699 0.37640 0.38691 Alpha virt. eigenvalues -- 0.38926 0.42537 0.43031 0.48107 0.53553 Alpha virt. eigenvalues -- 0.59319 0.63307 0.84110 0.87173 0.96820 Alpha virt. eigenvalues -- 0.96901 0.98628 1.00490 1.01010 1.07040 Alpha virt. eigenvalues -- 1.08309 1.09474 1.12981 1.16185 1.18653 Alpha virt. eigenvalues -- 1.25693 1.25788 1.31751 1.32586 1.32654 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37364 1.40835 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46684 1.47399 1.61232 1.78600 Alpha virt. eigenvalues -- 1.84872 1.86670 1.97394 2.11090 2.63470 Alpha virt. eigenvalues -- 2.69604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342243 0.439267 -0.105835 -0.020024 -0.033006 0.081096 2 C 0.439267 5.282093 0.439168 -0.033018 -0.086085 -0.033008 3 C -0.105835 0.439168 5.342228 0.081215 -0.033014 -0.020026 4 C -0.020024 -0.033018 0.081215 5.342266 0.439168 -0.105891 5 C -0.033006 -0.086085 -0.033014 0.439168 5.282114 0.439269 6 C 0.081096 -0.033008 -0.020026 -0.105891 0.439269 5.342228 7 H -0.016285 -0.000076 0.000333 0.000911 -0.054326 0.395214 8 H -0.009504 0.000417 0.000120 0.003248 -0.044222 0.392464 9 H 0.392463 -0.044245 0.003248 0.000121 0.000418 -0.009498 10 H 0.395201 -0.054289 0.000912 0.000331 -0.000076 -0.016283 11 H -0.043463 0.407772 -0.043464 0.000473 -0.000294 0.000475 12 H 0.000914 -0.054317 0.395201 -0.016292 -0.000075 0.000333 13 H 0.003248 -0.044230 0.392460 -0.009508 0.000418 0.000121 14 H 0.000474 -0.000294 0.000475 -0.043451 0.407761 -0.043447 15 H 0.000121 0.000417 -0.009501 0.392468 -0.044228 0.003249 16 H 0.000333 -0.000075 -0.016293 0.395208 -0.054325 0.000909 7 8 9 10 11 12 1 C -0.016285 -0.009504 0.392463 0.395201 -0.043463 0.000914 2 C -0.000076 0.000417 -0.044245 -0.054289 0.407772 -0.054317 3 C 0.000333 0.000120 0.003248 0.000912 -0.043464 0.395201 4 C 0.000911 0.003248 0.000121 0.000331 0.000473 -0.016292 5 C -0.054326 -0.044222 0.000418 -0.000076 -0.000294 -0.000075 6 C 0.395214 0.392464 -0.009498 -0.016283 0.000475 0.000333 7 H 0.477414 -0.023474 0.000227 -0.001576 -0.000006 -0.000069 8 H -0.023474 0.468305 -0.000081 0.000225 -0.000007 -0.000004 9 H 0.000227 -0.000081 0.468348 -0.023476 -0.002371 -0.000029 10 H -0.001576 0.000225 -0.023476 0.477372 0.002373 0.001744 11 H -0.000006 -0.000007 -0.002371 0.002373 0.469716 0.002374 12 H -0.000069 -0.000004 -0.000029 0.001744 0.002374 0.477421 13 H -0.000004 -0.000001 -0.000059 -0.000029 -0.002369 -0.023474 14 H 0.002373 -0.002367 -0.000007 -0.000006 0.000041 -0.000006 15 H -0.000029 -0.000059 -0.000001 -0.000004 -0.000007 0.000227 16 H 0.001747 -0.000029 -0.000004 -0.000069 -0.000006 -0.001576 13 14 15 16 1 C 0.003248 0.000474 0.000121 0.000333 2 C -0.044230 -0.000294 0.000417 -0.000075 3 C 0.392460 0.000475 -0.009501 -0.016293 4 C -0.009508 -0.043451 0.392468 0.395208 5 C 0.000418 0.407761 -0.044228 -0.054325 6 C 0.000121 -0.043447 0.003249 0.000909 7 H -0.000004 0.002373 -0.000029 0.001747 8 H -0.000001 -0.002367 -0.000059 -0.000029 9 H -0.000059 -0.000007 -0.000001 -0.000004 10 H -0.000029 -0.000006 -0.000004 -0.000069 11 H -0.002369 0.000041 -0.000007 -0.000006 12 H -0.023474 -0.000006 0.000227 -0.001576 13 H 0.468333 -0.000007 -0.000081 0.000226 14 H -0.000007 0.469686 -0.002369 0.002374 15 H -0.000081 -0.002369 0.468332 -0.023478 16 H 0.000226 0.002374 -0.023478 0.477421 Mulliken atomic charges: 1 1 C -0.427242 2 C -0.219497 3 C -0.427227 4 C -0.427224 5 C -0.219496 6 C -0.427206 7 H 0.217625 8 H 0.214967 9 H 0.214945 10 H 0.217652 11 H 0.208764 12 H 0.217629 13 H 0.214957 14 H 0.208772 15 H 0.214942 16 H 0.217639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005355 2 C -0.010733 3 C 0.005359 4 C 0.005358 5 C -0.010724 6 C 0.005386 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064270 2 C -0.168861 3 C 0.064427 4 C 0.064342 5 C -0.168896 6 C 0.064356 7 H 0.003701 8 H 0.004978 9 H 0.004922 10 H 0.003739 11 H 0.022894 12 H 0.003683 13 H 0.004919 14 H 0.022924 15 H 0.004910 16 H 0.003691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072932 2 C -0.145967 3 C 0.073029 4 C 0.072943 5 C -0.145973 6 C 0.073036 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8236 YY= -35.7161 ZZ= -36.1421 XY= -0.0022 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1779 ZZ= 2.7519 XY= -0.0022 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -0.0013 ZZZ= 1.4129 XYY= -0.0017 XXY= 0.0027 XXZ= -2.2482 XZZ= 0.0004 YZZ= -0.0010 YYZ= -1.4223 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1176 YYYY= -307.7387 ZZZZ= -89.1417 XXXY= -0.0158 XXXZ= -0.0026 YYYX= 0.0004 YYYZ= 0.0002 ZZZX= 0.0005 ZZZY= -0.0010 XXYY= -116.4677 XXZZ= -75.9856 YYZZ= -68.2252 XXYZ= -0.0009 YYXZ= 0.0003 ZZXY= -0.0046 N-N= 2.288433204267D+02 E-N=-9.960330866735D+02 KE= 2.312145121481D+02 Exact polarizability: 63.738 -0.005 74.229 -0.001 -0.002 50.333 Approx polarizability: 59.548 -0.006 74.148 0.000 -0.003 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0000 -6.4688 -5.7405 -4.0745 -0.0009 -0.0008 Low frequencies --- -0.0005 155.1142 382.1614 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0000 155.1141 382.1614 Red. masses -- 8.4518 2.2249 5.3938 Frc consts -- 3.5136 0.0315 0.4641 IR Inten -- 1.6158 0.0000 0.0610 Raman Activ -- 27.0143 0.1938 42.0797 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 8 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 9 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 10 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 11 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 12 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 15 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 16 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2586 441.8292 459.2491 Red. masses -- 4.5463 2.1411 2.1489 Frc consts -- 0.4185 0.2463 0.2670 IR Inten -- 0.0000 12.2113 0.0303 Raman Activ -- 21.0814 18.1764 1.7802 Depolar (P) -- 0.7500 0.7500 0.1195 Depolar (U) -- 0.8571 0.8571 0.2135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.13 0.00 0.13 3 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.06 -0.05 4 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.04 -0.05 5 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.14 0.00 0.10 6 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.04 -0.05 7 1 -0.22 -0.17 0.04 0.24 -0.06 -0.09 0.19 -0.16 -0.05 8 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.10 9 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.03 -0.17 10 1 -0.22 0.16 -0.04 0.24 0.06 0.09 -0.17 -0.24 -0.07 11 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.45 0.00 0.18 12 1 0.22 0.17 0.04 0.24 -0.06 0.09 -0.17 0.24 -0.07 13 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.03 -0.17 14 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.48 0.00 0.16 15 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.10 16 1 0.22 -0.16 -0.04 0.24 0.06 -0.09 0.19 0.16 -0.05 7 8 9 A A A Frequencies -- 459.8193 494.2312 858.5843 Red. masses -- 1.7214 1.8142 1.4369 Frc consts -- 0.2144 0.2611 0.6241 IR Inten -- 2.7448 0.0411 0.1263 Raman Activ -- 0.6552 8.1924 5.1450 Depolar (P) -- 0.7219 0.1991 0.7301 Depolar (U) -- 0.8385 0.3321 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 -0.05 0.09 0.02 0.00 0.03 0.01 2 6 0.04 0.00 -0.11 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 -0.04 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.04 0.01 5 6 0.02 0.00 0.13 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 0.03 0.01 7 1 -0.07 -0.38 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.01 8 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 0.38 0.03 -0.13 9 1 0.04 -0.04 0.26 0.01 -0.03 0.25 -0.38 0.03 -0.13 10 1 -0.10 0.34 0.04 -0.12 0.32 0.04 0.21 -0.08 0.00 11 1 0.17 0.00 -0.08 0.31 0.00 -0.04 -0.23 0.00 -0.07 12 1 -0.10 -0.34 0.04 -0.12 -0.32 0.04 0.21 0.08 0.00 13 1 0.04 0.04 0.26 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 0.09 0.00 0.11 -0.31 0.00 -0.04 0.23 0.00 -0.07 15 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 0.38 -0.03 -0.13 16 1 -0.07 0.38 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 10 11 12 A A A Frequencies -- 865.4892 872.1522 886.1892 Red. masses -- 1.2604 1.4579 1.0880 Frc consts -- 0.5563 0.6534 0.5034 IR Inten -- 15.8126 71.8507 7.4693 Raman Activ -- 1.1292 6.2432 0.6328 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 0.37 0.12 -0.03 0.13 0.02 -0.02 -0.18 -0.18 0.02 8 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 9 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 10 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 11 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 12 1 0.37 0.12 0.03 0.13 0.02 0.02 -0.18 -0.18 -0.01 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 15 1 -0.28 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 16 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 13 14 15 A A A Frequencies -- 981.3122 1085.2859 1105.9536 Red. masses -- 1.2295 1.0423 1.8266 Frc consts -- 0.6976 0.7233 1.3163 IR Inten -- 0.0000 0.0000 2.6466 Raman Activ -- 0.7770 3.8264 7.1164 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 7 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 8 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 9 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 10 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 11 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 12 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 15 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 17 18 A A A Frequencies -- 1119.3545 1131.2584 1160.7553 Red. masses -- 1.0766 1.9122 1.2591 Frc consts -- 0.7948 1.4418 0.9995 IR Inten -- 0.2043 26.5221 0.1517 Raman Activ -- 0.0001 0.1143 19.2854 Depolar (P) -- 0.7386 0.7500 0.3200 Depolar (U) -- 0.8497 0.8571 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 3 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 4 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 6 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 7 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 8 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 9 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 10 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 11 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 12 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 13 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 14 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 15 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 16 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 19 20 21 A A A Frequencies -- 1162.6080 1188.2403 1198.1983 Red. masses -- 1.2210 1.2195 1.2364 Frc consts -- 0.9724 1.0145 1.0459 IR Inten -- 31.4684 0.0000 0.0001 Raman Activ -- 2.9822 5.4511 6.9349 Depolar (P) -- 0.7500 0.1494 0.7500 Depolar (U) -- 0.8571 0.2599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 -0.03 0.02 0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 8 1 0.35 -0.07 -0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 9 1 0.35 0.07 0.02 -0.03 -0.06 0.02 0.33 0.05 0.04 10 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 0.36 0.02 0.00 11 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 -0.02 0.00 12 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 -0.36 0.02 0.00 13 1 0.35 -0.07 0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 14 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 0.02 0.00 15 1 0.35 0.07 -0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 16 1 -0.09 0.02 0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 22 23 24 A A A Frequencies -- 1218.5295 1396.6199 1403.2124 Red. masses -- 1.2709 1.4482 2.0926 Frc consts -- 1.1118 1.6644 2.4277 IR Inten -- 20.3606 3.5226 2.1019 Raman Activ -- 3.2389 7.0483 2.6121 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 7 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 8 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 9 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 12 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.42 -0.07 13 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 -0.15 0.07 0.04 14 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 15 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 16 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 25 26 27 A A A Frequencies -- 1417.7629 1423.6347 1583.0507 Red. masses -- 1.8757 1.3463 1.3351 Frc consts -- 2.2214 1.6077 1.9713 IR Inten -- 0.1069 0.0000 10.4201 Raman Activ -- 9.9433 8.8441 0.0184 Depolar (P) -- 0.0501 0.7500 0.7499 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.20 0.39 -0.06 -0.03 0.19 -0.05 -0.01 -0.15 -0.03 8 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 9 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 10 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 11 1 -0.02 0.00 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 12 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 16 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.7691 1671.4702 1687.1487 Red. masses -- 1.1981 1.2693 1.5041 Frc consts -- 1.8066 2.0894 2.5226 IR Inten -- 0.0000 0.5768 0.1494 Raman Activ -- 9.3209 3.5405 23.2786 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.08 -0.03 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 4 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.07 0.02 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.08 -0.03 7 1 0.05 0.26 0.04 0.04 0.32 0.06 -0.10 -0.37 -0.06 8 1 -0.03 0.19 -0.30 -0.03 0.16 -0.33 -0.06 -0.09 0.31 9 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.09 0.31 10 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.10 -0.37 -0.06 11 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 12 1 -0.05 -0.26 0.04 0.04 0.32 -0.06 -0.09 -0.30 0.04 13 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 -0.06 -0.23 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 15 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.06 -0.23 16 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.09 -0.30 0.04 31 32 33 A A A Frequencies -- 1687.1855 1747.7413 3302.0717 Red. masses -- 1.2427 2.8580 1.0707 Frc consts -- 2.0843 5.1435 6.8786 IR Inten -- 8.3753 0.0000 0.3423 Raman Activ -- 10.6695 22.2485 20.5321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.02 0.12 -0.03 0.00 0.02 -0.01 2 6 0.02 -0.01 -0.03 0.00 -0.22 0.00 0.01 0.00 -0.04 3 6 0.00 0.07 0.04 -0.02 0.12 0.03 0.00 -0.02 -0.01 4 6 0.00 0.07 0.04 -0.02 -0.12 -0.03 0.00 0.02 0.01 5 6 -0.02 -0.01 -0.03 0.00 0.22 0.00 0.01 0.00 0.04 6 6 0.01 -0.05 0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 7 1 0.06 0.29 0.06 0.01 0.30 0.08 0.00 0.01 -0.19 8 1 -0.02 0.15 -0.30 0.01 0.00 -0.20 0.05 0.22 0.13 9 1 0.02 0.15 -0.30 0.01 0.00 0.20 0.05 -0.22 -0.13 10 1 -0.06 0.29 0.06 0.01 -0.30 -0.08 0.00 -0.01 0.19 11 1 0.00 0.02 -0.04 0.00 0.38 0.00 -0.09 0.00 0.54 12 1 -0.07 -0.35 0.07 -0.01 -0.30 0.08 0.00 0.01 0.19 13 1 0.01 -0.16 -0.35 -0.01 0.00 -0.20 0.05 0.22 -0.13 14 1 0.00 0.02 -0.04 0.00 -0.38 0.00 -0.09 0.00 -0.53 15 1 -0.01 -0.16 -0.36 -0.01 0.00 0.20 0.05 -0.22 0.13 16 1 0.07 -0.35 0.07 -0.02 0.30 -0.08 0.00 -0.01 -0.19 34 35 36 A A A Frequencies -- 3302.8618 3307.3966 3309.0142 Red. masses -- 1.0590 1.0815 1.0756 Frc consts -- 6.8063 6.9703 6.9392 IR Inten -- 0.0002 27.4463 31.1314 Raman Activ -- 26.9661 77.4292 2.2755 Depolar (P) -- 0.7500 0.7029 0.7500 Depolar (U) -- 0.8571 0.8256 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 -0.02 0.35 8 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 9 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 10 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 11 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 12 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.42 15 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.16 -0.10 16 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 0.02 0.35 37 38 39 A A A Frequencies -- 3317.4973 3324.6466 3379.8008 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8456 6.9322 7.5046 IR Inten -- 30.9440 1.0867 0.0000 Raman Activ -- 0.2744 362.0533 23.4596 Depolar (P) -- 0.7467 0.0786 0.7500 Depolar (U) -- 0.8550 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 4 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 7 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 8 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 0.07 0.34 0.19 9 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 11 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 12 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.31 13 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 14 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 15 1 0.06 -0.29 0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 16 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.30 40 41 42 A A A Frequencies -- 3383.9070 3396.8509 3403.6814 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5796 12.5611 40.1020 Raman Activ -- 36.0763 92.0455 97.7194 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 8 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 9 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 10 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 12 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 15 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 16 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.92108 480.08565 758.12081 X 1.00000 -0.00015 -0.00001 Y 0.00015 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18041 0.11425 Rotational constants (GHZ): 4.53542 3.75921 2.38055 1 imaginary frequencies ignored. Zero-point vibrational energy 398756.6 (Joules/Mol) 95.30511 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.17 549.84 568.69 635.69 660.76 (Kelvin) 661.58 711.09 1235.31 1245.24 1254.83 1275.03 1411.89 1561.48 1591.22 1610.50 1627.63 1670.07 1672.73 1709.61 1723.94 1753.19 2009.42 2018.91 2039.84 2048.29 2277.65 2301.71 2404.87 2427.43 2427.48 2514.61 4750.94 4752.08 4758.60 4760.93 4773.13 4783.42 4862.77 4868.68 4887.30 4897.13 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123033 Sum of electronic and zero-point Energies= -231.450924 Sum of electronic and thermal Energies= -231.445295 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.559 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.060 15.597 8.942 Vibration 1 0.620 1.897 2.609 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256448D-56 -56.591000 -130.305594 Total V=0 0.185374D+14 13.268050 30.550814 Vib (Bot) 0.644064D-69 -69.191071 -159.318329 Vib (Bot) 1 0.130526D+01 0.115698 0.266406 Vib (Bot) 2 0.472397D+00 -0.325693 -0.749935 Vib (Bot) 3 0.452496D+00 -0.344386 -0.792977 Vib (Bot) 4 0.390692D+00 -0.408165 -0.939835 Vib (Bot) 5 0.370591D+00 -0.431105 -0.992656 Vib (Bot) 6 0.369957D+00 -0.431848 -0.994368 Vib (Bot) 7 0.334242D+00 -0.475939 -1.095891 Vib (V=0) 0.465564D+01 0.667979 1.538079 Vib (V=0) 1 0.189775D+01 0.278240 0.640671 Vib (V=0) 2 0.118787D+01 0.074767 0.172158 Vib (V=0) 3 0.117435D+01 0.069799 0.160718 Vib (V=0) 4 0.113454D+01 0.054820 0.126227 Vib (V=0) 5 0.112236D+01 0.050134 0.115438 Vib (V=0) 6 0.112199D+01 0.049988 0.115102 Vib (V=0) 7 0.110143D+01 0.041957 0.096609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136230D+06 5.134273 11.822102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017986 0.000007479 -0.000040689 2 6 0.000064974 -0.000020099 -0.000004611 3 6 -0.000024057 0.000028676 0.000038948 4 6 0.000005641 0.000015369 0.000084907 5 6 -0.000056904 0.000000186 -0.000048917 6 6 0.000009258 -0.000004669 -0.000049622 7 1 -0.000000541 -0.000004097 -0.000010287 8 1 -0.000016065 -0.000002303 -0.000004339 9 1 0.000019573 -0.000024075 0.000010560 10 1 -0.000004940 0.000000836 0.000003837 11 1 -0.000022676 0.000010092 -0.000009043 12 1 -0.000004433 0.000002855 0.000008110 13 1 0.000008950 -0.000011899 0.000009716 14 1 0.000013363 0.000002103 -0.000003236 15 1 -0.000004689 -0.000000339 0.000002741 16 1 -0.000005440 -0.000000115 0.000011926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084907 RMS 0.000024281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099004 RMS 0.000017296 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03119 0.03763 0.03994 Eigenvalues --- 0.04922 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07538 Eigenvalues --- 0.08523 0.08742 0.10158 0.13077 0.13198 Eigenvalues --- 0.14246 0.16305 0.22107 0.38575 0.38614 Eigenvalues --- 0.38966 0.39089 0.39276 0.39610 0.39767 Eigenvalues --- 0.39803 0.39882 0.40185 0.40266 0.48035 Eigenvalues --- 0.48520 0.57798 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55522 0.55511 0.14996 0.14995 -0.14994 R13 D6 D36 D20 D41 1 -0.14993 0.11753 -0.11746 0.11744 -0.11740 Angle between quadratic step and forces= 73.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041977 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.00004 0.00000 0.00009 0.00009 2.61055 R2 4.04384 0.00005 0.00000 0.00014 0.00014 4.04398 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R5 2.61048 0.00007 0.00000 0.00007 0.00007 2.61055 R6 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04356 0.00001 0.00000 0.00042 0.00042 4.04398 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61043 0.00010 0.00000 0.00012 0.00012 2.61055 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R13 2.61041 0.00005 0.00000 0.00015 0.00015 2.61055 R14 2.03402 0.00000 0.00000 0.00002 0.00002 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A2 2.08798 0.00000 0.00000 0.00011 0.00011 2.08810 A3 2.07457 0.00000 0.00000 -0.00018 -0.00018 2.07439 A4 1.76382 0.00002 0.00000 0.00024 0.00024 1.76406 A5 1.59510 0.00000 0.00000 0.00003 0.00003 1.59512 A6 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A7 2.12377 0.00003 0.00000 0.00002 0.00002 2.12379 A8 2.04995 -0.00002 0.00000 -0.00005 -0.00005 2.04989 A9 2.04995 -0.00002 0.00000 -0.00006 -0.00006 2.04989 A10 1.80437 0.00000 0.00000 0.00005 0.00005 1.80442 A11 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A12 2.08808 0.00000 0.00000 0.00002 0.00002 2.08810 A13 1.59531 -0.00001 0.00000 -0.00019 -0.00019 1.59512 A14 1.76389 0.00001 0.00000 0.00017 0.00017 1.76406 A15 2.00174 -0.00001 0.00000 -0.00009 -0.00009 2.00165 A16 1.80445 -0.00001 0.00000 -0.00004 -0.00004 1.80442 A17 1.76408 0.00001 0.00000 -0.00002 -0.00002 1.76406 A18 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A19 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A20 2.07427 0.00001 0.00000 0.00012 0.00012 2.07439 A21 2.00168 -0.00001 0.00000 -0.00003 -0.00003 2.00165 A22 2.12354 0.00003 0.00000 0.00025 0.00025 2.12379 A23 2.05005 -0.00001 0.00000 -0.00016 -0.00016 2.04989 A24 2.05008 -0.00002 0.00000 -0.00019 -0.00019 2.04989 A25 1.80433 -0.00001 0.00000 0.00008 0.00008 1.80442 A26 1.59522 0.00000 0.00000 -0.00010 -0.00010 1.59512 A27 1.76370 0.00002 0.00000 0.00036 0.00036 1.76406 A28 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A29 2.08824 0.00000 0.00000 -0.00014 -0.00014 2.08810 A30 2.00177 -0.00001 0.00000 -0.00011 -0.00011 2.00165 D1 1.12984 -0.00001 0.00000 0.00030 0.00030 1.13015 D2 -1.63860 0.00000 0.00000 0.00059 0.00059 -1.63801 D3 3.07126 0.00001 0.00000 0.00068 0.00068 3.07194 D4 0.30282 0.00002 0.00000 0.00097 0.00097 0.30379 D5 -0.60131 0.00000 0.00000 0.00031 0.00031 -0.60100 D6 2.91344 0.00001 0.00000 0.00060 0.00060 2.91403 D7 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D8 -2.09587 0.00000 0.00000 -0.00082 -0.00082 -2.09669 D9 2.17142 0.00000 0.00000 -0.00073 -0.00073 2.17070 D10 -2.16970 -0.00001 0.00000 -0.00100 -0.00100 -2.17070 D11 2.01686 -0.00001 0.00000 -0.00106 -0.00106 2.01580 D12 0.00097 0.00000 0.00000 -0.00097 -0.00097 0.00000 D13 2.09762 -0.00001 0.00000 -0.00093 -0.00093 2.09669 D14 0.00100 0.00000 0.00000 -0.00100 -0.00100 0.00000 D15 -2.01490 0.00000 0.00000 -0.00090 -0.00090 -2.01580 D16 -1.13042 0.00001 0.00000 0.00028 0.00028 -1.13015 D17 0.60090 0.00001 0.00000 0.00009 0.00009 0.60100 D18 -3.07196 0.00000 0.00000 0.00002 0.00002 -3.07194 D19 1.63802 0.00000 0.00000 -0.00001 -0.00001 1.63801 D20 -2.91384 0.00000 0.00000 -0.00019 -0.00019 -2.91404 D21 -0.30352 -0.00001 0.00000 -0.00027 -0.00027 -0.30379 D22 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D23 -2.17036 0.00000 0.00000 -0.00033 -0.00033 -2.17070 D24 2.09699 0.00000 0.00000 -0.00030 -0.00030 2.09669 D25 -2.09628 0.00000 0.00000 -0.00041 -0.00041 -2.09669 D26 2.01613 0.00000 0.00000 -0.00033 -0.00033 2.01580 D27 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D28 2.17100 0.00000 0.00000 -0.00030 -0.00030 2.17070 D29 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D30 -2.01561 0.00001 0.00000 -0.00018 -0.00018 -2.01580 D31 1.13018 -0.00001 0.00000 -0.00003 -0.00003 1.13015 D32 -1.63829 0.00000 0.00000 0.00029 0.00029 -1.63801 D33 3.07205 -0.00001 0.00000 -0.00011 -0.00011 3.07194 D34 0.30358 0.00001 0.00000 0.00021 0.00021 0.30379 D35 -0.60096 -0.00001 0.00000 -0.00003 -0.00003 -0.60100 D36 2.91375 0.00000 0.00000 0.00029 0.00029 2.91404 D37 -1.13071 0.00002 0.00000 0.00056 0.00056 -1.13015 D38 0.60048 0.00001 0.00000 0.00052 0.00052 0.60100 D39 -3.07206 0.00000 0.00000 0.00012 0.00012 -3.07194 D40 1.63776 0.00001 0.00000 0.00024 0.00024 1.63801 D41 -2.91424 0.00000 0.00000 0.00020 0.00020 -2.91404 D42 -0.30359 -0.00001 0.00000 -0.00020 -0.00020 -0.30379 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-8.060687D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,11) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0742 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3836 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6327 -DE/DX = 0.0 ! ! A3 A(2,1,10) 118.8639 -DE/DX = 0.0 ! ! A4 A(6,1,9) 101.0593 -DE/DX = 0.0 ! ! A5 A(6,1,10) 91.3923 -DE/DX = 0.0 ! ! A6 A(9,1,10) 114.6919 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.683 -DE/DX = 0.0 ! ! A8 A(1,2,11) 117.4533 -DE/DX = 0.0 ! ! A9 A(3,2,11) 117.4537 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3828 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.8511 -DE/DX = 0.0 ! ! A12 A(2,3,13) 119.6381 -DE/DX = 0.0 ! ! A13 A(4,3,12) 91.4047 -DE/DX = 0.0 ! ! A14 A(4,3,13) 101.0635 -DE/DX = 0.0 ! ! A15 A(12,3,13) 114.6911 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3876 -DE/DX = 0.0 ! ! A17 A(3,4,15) 101.0745 -DE/DX = 0.0 ! ! A18 A(3,4,16) 91.3948 -DE/DX = 0.0 ! ! A19 A(5,4,15) 119.6419 -DE/DX = 0.0 ! ! A20 A(5,4,16) 118.8468 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6879 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6698 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4593 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.461 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3808 -DE/DX = 0.0 ! ! A26 A(1,6,7) 91.3995 -DE/DX = 0.0 ! ! A27 A(1,6,8) 101.0525 -DE/DX = 0.0 ! ! A28 A(5,6,7) 118.8492 -DE/DX = 0.0 ! ! A29 A(5,6,8) 119.6473 -DE/DX = 0.0 ! ! A30 A(7,6,8) 114.6927 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7353 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -93.8848 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 175.9702 -DE/DX = 0.0 ! ! D4 D(9,1,2,11) 17.3501 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -34.4524 -DE/DX = 0.0 ! ! D6 D(10,1,2,11) 166.9275 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0434 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -120.0844 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 124.4135 -DE/DX = 0.0 ! ! D10 D(9,1,6,5) -124.3147 -DE/DX = 0.0 ! ! D11 D(9,1,6,7) 115.5576 -DE/DX = 0.0 ! ! D12 D(9,1,6,8) 0.0554 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) 120.1848 -DE/DX = 0.0 ! ! D14 D(10,1,6,7) 0.0571 -DE/DX = 0.0 ! ! D15 D(10,1,6,8) -115.4451 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7685 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) 34.4292 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.0106 -DE/DX = 0.0 ! ! D19 D(11,2,3,4) 93.8515 -DE/DX = 0.0 ! ! D20 D(11,2,3,12) -166.9508 -DE/DX = 0.0 ! ! D21 D(11,2,3,13) -17.3906 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0235 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -124.3527 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 120.1484 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -120.1081 -DE/DX = 0.0 ! ! D26 D(12,3,4,15) 115.5158 -DE/DX = 0.0 ! ! D27 D(12,3,4,16) 0.0169 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.3889 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) 0.0127 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -115.4861 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7547 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.8673 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 176.0156 -DE/DX = 0.0 ! ! D34 D(15,4,5,14) 17.3936 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -34.4327 -DE/DX = 0.0 ! ! D36 D(16,4,5,14) 166.9453 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7849 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 34.4048 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -176.0162 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 93.8368 -DE/DX = 0.0 ! ! D41 D(14,5,6,7) -166.9736 -DE/DX = 0.0 ! ! D42 D(14,5,6,8) -17.3945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-100|Freq|RHF|3-21G|C6H10|SL2810|29-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.515666827,-1.1406969265,-2.0576803976|C,1.756219915,-0.1 343872888,-1.1424040209|C,1.0977702942,-0.0846117271,0.0709575761|C,-0 .9440040169,0.2306541732,-0.4861258683|C,-0.8959324292,0.2745671405,-1 .8659719692|C,-0.5265485219,-0.8262937743,-2.6141939653|H,-0.799656840 3,-1.8051012364,-2.2658412566|H,-0.4380523476,-0.7382217159,-3.6808389 378|H,1.9973729523,-1.1121347712,-3.0170993122|H,1.2927107003,-2.12759 25985,-1.696687792|H,2.184367851,0.781153603,-1.5125847566|H,0.8486395 355,-1.0060929961,0.5637156256|H,1.2621112014,0.7467189623,0.73067102| H,-0.8063236483,1.2421299906,-2.3289379952|H,-1.1730792175,1.122836602 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 13:46:01 2012.