Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/Gau-343.inp" -scrdir="/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=PG_Trans_BOAT_1_OPFR.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.42517 0.11541 -0.3332 C -2.29452 -0.52511 0. C -0.97485 0.13838 0.30236 C 0.15647 -0.30768 -0.66653 C 1.47614 0.35581 -0.36417 C 2.6068 -0.28471 -0.03098 H -4.34682 -0.41967 -0.54391 H -2.29934 -1.61576 0.05765 H 1.48097 1.44646 -0.4218 H 2.64985 -1.36991 0.03938 H 3.52845 0.25037 0.17973 H -3.46822 1.2006 -0.40357 H -0.66229 -0.10547 1.32904 H -1.08752 1.23056 0.25607 H 0.26914 -1.39986 -0.62024 H -0.15609 -0.06383 -1.69321 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.47582 -1.55399 -2.04104 C 3.79549 -0.89049 -1.73868 C 4.92614 -1.53102 -1.40549 C -1.10583 -1.1309 -1.70771 C 0.02482 -1.77142 -1.37451 C 1.34449 -1.10793 -1.07215 H 2.16326 -1.31013 -3.06772 H 3.80031 0.20015 -1.79631 H 0.02 -2.86207 -1.31686 H 1.23183 -0.01575 -1.11844 H 1.65705 -1.35178 -0.04547 H 2.58848 -2.64617 -1.99475 H 5.84779 -0.99594 -1.19478 H 4.9692 -2.61621 -1.33513 H -1.14888 -0.0457 -1.77808 H -2.02748 -1.66598 -1.91842 Iteration 1 RMS(Cart)= 0.14448391 RMS(Int)= 1.09417048 Iteration 2 RMS(Cart)= 0.13120734 RMS(Int)= 1.05175763 Iteration 3 RMS(Cart)= 0.11119753 RMS(Int)= 1.01805416 Iteration 4 RMS(Cart)= 0.09250831 RMS(Int)= 0.99294841 Iteration 5 RMS(Cart)= 0.07342008 RMS(Int)= 0.97359564 Iteration 6 RMS(Cart)= 0.06544045 RMS(Int)= 0.95833258 Iteration 7 RMS(Cart)= 0.05990565 RMS(Int)= 0.94650613 Iteration 8 RMS(Cart)= 0.05482871 RMS(Int)= 0.93720898 Iteration 9 RMS(Cart)= 0.05191618 RMS(Int)= 0.92977220 Iteration 10 RMS(Cart)= 0.04927130 RMS(Int)= 0.92349747 Iteration 11 RMS(Cart)= 0.05602467 RMS(Int)= 0.90262600 Iteration 12 RMS(Cart)= 0.04500420 RMS(Int)= 0.89050989 Iteration 13 RMS(Cart)= 0.04951833 RMS(Int)= 0.86156069 Iteration 14 RMS(Cart)= 0.04515207 RMS(Int)= 0.84349754 Iteration 15 RMS(Cart)= 0.04226701 RMS(Int)= 0.83206436 Iteration 16 RMS(Cart)= 0.03940426 RMS(Int)= 0.82458968 Iteration 17 RMS(Cart)= 0.02666534 RMS(Int)= 0.81946860 Iteration 18 RMS(Cart)= 0.00821247 RMS(Int)= 0.81581931 Iteration 19 RMS(Cart)= 0.00520109 RMS(Int)= 0.81298056 Iteration 20 RMS(Cart)= 0.00387004 RMS(Int)= 0.81071467 Iteration 21 RMS(Cart)= 0.00305813 RMS(Int)= 0.80888495 Iteration 22 RMS(Cart)= 0.00246819 RMS(Int)= 0.80739970 Iteration 23 RMS(Cart)= 0.00200700 RMS(Int)= 0.80619116 Iteration 24 RMS(Cart)= 0.00163641 RMS(Int)= 0.80520661 Iteration 25 RMS(Cart)= 0.00133553 RMS(Int)= 0.80440405 Iteration 26 RMS(Cart)= 0.00109031 RMS(Int)= 0.80374959 Iteration 27 RMS(Cart)= 0.00089020 RMS(Int)= 0.80321579 Iteration 28 RMS(Cart)= 0.00072680 RMS(Int)= 0.80278032 Iteration 29 RMS(Cart)= 0.00059338 RMS(Int)= 0.80242505 Iteration 30 RMS(Cart)= 0.00048443 RMS(Int)= 0.80213517 Iteration 31 RMS(Cart)= 0.00039547 RMS(Int)= 0.80189863 Iteration 32 RMS(Cart)= 0.00032284 RMS(Int)= 0.80170560 Iteration 33 RMS(Cart)= 0.00026354 RMS(Int)= 0.80154808 Iteration 34 RMS(Cart)= 0.00021512 RMS(Int)= 0.80141953 Iteration 35 RMS(Cart)= 0.00017560 RMS(Int)= 0.80131462 Iteration 36 RMS(Cart)= 0.00014334 RMS(Int)= 0.80122899 Iteration 37 RMS(Cart)= 0.00011700 RMS(Int)= 0.80115911 Iteration 38 RMS(Cart)= 0.00009550 RMS(Int)= 0.80110207 Iteration 39 RMS(Cart)= 0.00007795 RMS(Int)= 0.80105552 Iteration 40 RMS(Cart)= 0.00006363 RMS(Int)= 0.80101753 Iteration 41 RMS(Cart)= 0.00005194 RMS(Int)= 0.80098652 Iteration 42 RMS(Cart)= 0.00004239 RMS(Int)= 0.80096121 Iteration 43 RMS(Cart)= 0.00003460 RMS(Int)= 0.80094055 Iteration 44 RMS(Cart)= 0.00002824 RMS(Int)= 0.80092369 Iteration 45 RMS(Cart)= 0.00002305 RMS(Int)= 0.80090993 Iteration 46 RMS(Cart)= 0.00001882 RMS(Int)= 0.80089869 Iteration 47 RMS(Cart)= 0.00001536 RMS(Int)= 0.80088953 Iteration 48 RMS(Cart)= 0.00001254 RMS(Int)= 0.80088204 Iteration 49 RMS(Cart)= 0.00001023 RMS(Int)= 0.80087593 Iteration 50 RMS(Cart)= 0.00000835 RMS(Int)= 0.80087095 Iteration 51 RMS(Cart)= 0.00000682 RMS(Int)= 0.80086688 Iteration 52 RMS(Cart)= 0.00000556 RMS(Int)= 0.80086356 Iteration 53 RMS(Cart)= 0.00000454 RMS(Int)= 0.80086085 Iteration 54 RMS(Cart)= 0.00000371 RMS(Int)= 0.80085863 Iteration 55 RMS(Cart)= 0.00000303 RMS(Int)= 0.80085683 Iteration 56 RMS(Cart)= 0.00000247 RMS(Int)= 0.80085535 Iteration 57 RMS(Cart)= 0.00000202 RMS(Int)= 0.80085415 Iteration 58 RMS(Cart)= 0.00000165 RMS(Int)= 0.80085317 Iteration 59 RMS(Cart)= 0.00000134 RMS(Int)= 0.80085237 Iteration 60 RMS(Cart)= 0.00000110 RMS(Int)= 0.80085171 Iteration 61 RMS(Cart)= 0.00000089 RMS(Int)= 0.80085118 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.80085074 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.80085039 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.80085010 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.80084986 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.80084967 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.80084951 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.80084938 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.80084927 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.80084919 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5351 2.7394 0.1570 0.2043 1.3013 2 11.4381 7.1519 -4.2499 -4.2862 1.0085 3 2.0529 2.0663 0.0134 0.0134 1.0000 4 2.0566 2.0667 0.0100 0.0100 1.0000 5 2.8492 2.7394 -0.1570 -0.1097 0.6987 6 2.0639 2.0639 0.0000 0.0000 7 2.9383 7.1519 4.2499 4.2137 0.9915 8 2.0798 2.0663 -0.0134 -0.0134 1.0000 9 2.0767 2.0667 -0.0100 -0.0100 1.0000 10 2.8491 2.7394 -0.1570 -0.1097 0.6987 11 2.0767 2.0667 -0.0100 -0.0100 1.0000 12 2.0798 2.0663 -0.0134 -0.0134 1.0000 13 2.5351 2.7394 0.1570 0.2043 1.3013 14 2.0639 2.0639 0.0000 0.0000 15 2.0566 2.0667 0.0100 0.0100 1.0000 16 2.0529 2.0663 0.0134 0.0134 1.0000 17 0.4867 0.9592 0.7400 0.4725 0.6385 18 2.1271 1.9052 -0.1057 -0.2218 2.0994 19 2.1241 2.2747 -0.1036 0.1506 -1.4534 20 2.5368 2.1742 -0.3248 -0.3625 1.1161 21 1.6796 1.6329 0.1156 -0.0467 -0.4040 22 2.0320 2.1032 -0.0842 0.0712 -0.8457 23 2.1863 2.2109 0.0000 0.0246 24 2.0785 1.9873 -0.0301 -0.0912 3.0305 25 2.0183 1.9873 0.0301 -0.0310 -1.0305 26 1.9667 0.9592 -0.7400 -1.0075 1.3615 27 1.9158 1.9052 0.1057 -0.0105 -0.0994 28 1.9168 2.2747 0.1036 0.3579 3.4534 29 1.8871 2.1742 0.3248 0.2871 0.8839 30 1.9108 1.6329 -0.1156 -0.2779 2.4040 31 1.8636 2.1032 0.0842 0.2396 2.8457 32 1.9667 0.9592 -0.7400 -1.0075 1.3615 33 1.9108 1.6329 -0.1156 -0.2779 2.4040 34 1.8871 2.1742 0.3248 0.2871 0.8839 35 1.9168 2.2747 0.1036 0.3579 3.4534 36 1.9158 1.9052 0.1057 -0.0105 -0.0994 37 1.8636 2.1032 0.0842 0.2397 2.8457 38 2.1863 2.2109 0.0000 0.0246 39 2.0183 1.9873 0.0301 -0.0310 -1.0305 40 2.0785 1.9873 -0.0301 -0.0912 3.0305 41 0.4867 0.9592 0.7400 0.4725 0.6385 42 1.6796 1.6329 0.1156 -0.0467 -0.4040 43 2.5368 2.1742 -0.3248 -0.3625 1.1161 44 2.1241 2.2747 -0.1036 0.1506 -1.4534 45 2.1271 1.9052 -0.1057 -0.2218 2.0994 46 2.0320 2.1032 -0.0842 0.0712 -0.8457 47 0.4560 1.0852 0.8162 0.6292 0.7709 48 -2.6775 -1.5637 0.8161 1.1138 1.3648 49 3.1375 -3.1150 -2.6140 -6.2525 2.3919 50 0.0040 0.5193 0.5275 0.5153 0.9770 51 -0.0077 0.0335 -0.0195 0.0412 -2.1096 52 -3.1412 -2.6154 3.1220 0.5258 0.1684 53 -3.1416 -3.1416 0.0000 0.0000 54 0.3928 0.7251 0.3051 0.3323 1.0891 55 -2.4165 -1.5672 0.6977 0.8493 1.2172 56 2.4165 1.5672 -0.6977 -0.8493 1.2172 57 -0.3323 -0.8493 -0.3926 -0.5170 1.3167 58 -3.1416 -3.1416 0.0000 0.0000 59 -0.3928 -0.7251 -0.3051 -0.3323 1.0891 60 -3.1416 -3.1416 0.0000 0.0000 61 0.3323 0.8493 0.3926 0.5170 1.3167 62 -2.0884 -1.0852 0.8162 1.0032 1.2291 63 2.0905 3.1150 -2.6140 1.0245 -0.3919 64 0.0467 -0.0334 -0.0195 -0.0802 4.1088 65 1.0453 1.5637 0.8161 0.5184 0.6352 66 -1.0589 -0.5193 0.5275 0.5396 1.0230 67 -3.1027 2.6154 3.1220 5.7181 1.8316 68 -3.1416 -3.1416 0.0000 0.0000 69 -1.0030 -0.7251 0.3051 0.2779 0.9109 70 1.0211 1.5672 0.6977 0.5462 0.7828 71 -1.0211 -1.5672 -0.6977 -0.5462 0.7828 72 1.1175 0.8493 -0.3926 -0.2683 0.6833 73 -3.1416 -3.1416 0.0000 0.0000 74 1.0030 0.7251 -0.3051 -0.2779 0.9109 75 -3.1416 -3.1416 0.0000 0.0000 76 -1.1175 -0.8493 0.3926 0.2683 0.6833 77 2.0885 1.0852 -0.8162 -1.0032 1.2291 78 -1.0453 -1.5637 -0.8161 -0.5184 0.6352 79 -0.0467 0.0335 0.0195 0.0802 4.1096 80 3.1027 -2.6154 -3.1220 -5.7181 1.8316 81 -2.0905 -3.1150 2.6140 -1.0245 -0.3919 82 1.0589 0.5193 -0.5275 -0.5396 1.0230 83 -0.4560 -1.0852 -0.8162 -0.6292 0.7709 84 0.0077 -0.0334 0.0195 -0.0412 -2.1088 85 -3.1375 3.1150 2.6140 6.2525 2.3919 86 2.6775 1.5637 -0.8161 -1.1138 1.3648 87 3.1412 2.6154 -3.1220 -0.5258 0.1684 88 -0.0040 -0.5193 -0.5275 -0.5153 0.9770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4496 1.3415 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 3.7846 6.0528 1.5549 estimate D2E/DX2 ! ! R3 R(1,7) 1.0935 1.0863 1.1006 estimate D2E/DX2 ! ! R4 R(1,12) 1.0936 1.0883 1.0989 estimate D2E/DX2 ! ! R5 R(2,3) 1.4497 1.5077 1.3415 estimate D2E/DX2 ! ! R6 R(2,8) 1.0922 1.0922 1.0922 estimate D2E/DX2 ! ! R7 R(3,4) 3.7846 1.5549 6.0528 estimate D2E/DX2 ! ! R8 R(3,13) 1.0935 1.1006 1.0863 estimate D2E/DX2 ! ! R9 R(3,14) 1.0936 1.0989 1.0883 estimate D2E/DX2 ! ! R10 R(4,5) 1.4496 1.5077 1.3415 estimate D2E/DX2 ! ! R11 R(4,15) 1.0936 1.0989 1.0883 estimate D2E/DX2 ! ! R12 R(4,16) 1.0935 1.1006 1.0863 estimate D2E/DX2 ! ! R13 R(5,6) 1.4497 1.3415 1.5077 estimate D2E/DX2 ! ! R14 R(5,9) 1.0922 1.0922 1.0922 estimate D2E/DX2 ! ! R15 R(6,10) 1.0936 1.0883 1.0989 estimate D2E/DX2 ! ! R16 R(6,11) 1.0935 1.0863 1.1006 estimate D2E/DX2 ! ! A1 A(2,1,6) 54.9561 27.8856 112.684 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.1625 121.8733 109.7645 estimate D2E/DX2 ! ! A3 A(2,1,12) 130.3305 121.7011 109.8267 estimate D2E/DX2 ! ! A4 A(6,1,7) 124.5745 145.3463 108.1255 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.5567 96.2327 109.479 estimate D2E/DX2 ! ! A6 A(7,1,12) 120.5059 116.4253 106.7749 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.6759 125.2677 125.2677 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.8644 119.0897 115.6412 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.8643 115.6411 119.0897 estimate D2E/DX2 ! ! A10 A(2,3,4) 54.9556 112.6839 27.8854 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.1625 109.7645 121.8733 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.3306 109.8266 121.7012 estimate D2E/DX2 ! ! A13 A(4,3,13) 124.5747 108.1255 145.3463 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.5568 109.479 96.2328 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.5059 106.775 116.4252 estimate D2E/DX2 ! ! A16 A(3,4,5) 54.9561 112.684 27.8856 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.5567 109.479 96.2327 estimate D2E/DX2 ! ! A18 A(3,4,16) 124.5745 108.1255 145.3463 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.3305 109.8267 121.7011 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.1625 109.7645 121.8733 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.5059 106.7749 116.4253 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.6759 125.2677 125.2677 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.8644 115.6412 119.0897 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.8643 119.0897 115.6411 estimate D2E/DX2 ! ! A25 A(1,6,5) 54.9556 27.8854 112.6839 estimate D2E/DX2 ! ! A26 A(1,6,10) 93.5568 96.2328 109.479 estimate D2E/DX2 ! ! A27 A(1,6,11) 124.5747 145.3463 108.1255 estimate D2E/DX2 ! ! A28 A(5,6,10) 130.3306 121.7012 109.8266 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.1625 121.8733 109.7645 estimate D2E/DX2 ! ! A30 A(10,6,11) 120.5059 116.4252 106.775 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 62.1787 26.1273 119.6598 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -89.5914 -153.4091 -59.8909 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.476 179.7635 -119.7777 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.7539 0.2271 60.6716 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.9166 -0.4414 -2.677 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -149.8536 -179.9779 177.7723 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -179.9994 -179.9989 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 41.5451 22.5078 57.468 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -89.7959 -138.4548 -58.5022 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 89.7965 138.4559 58.5023 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -48.6589 -19.0374 -64.0297 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -179.9999 -179.9999 -180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -41.5443 -22.5063 -57.4678 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -179.9997 -179.9996 -179.9999 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 48.6592 19.0379 64.0299 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -62.1781 -119.6593 -26.1267 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 178.4763 119.7783 -179.7634 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.9165 2.6775 0.4413 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 89.5921 59.8914 153.4098 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -29.7535 -60.6711 -0.2269 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 149.8537 -177.7719 179.9778 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -179.9994 -180.0 -179.9989 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -41.5443 -57.4678 -22.5063 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.7965 58.5023 138.4559 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -89.7959 -58.5022 -138.4548 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 48.6592 64.0299 19.0379 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -179.9999 -180.0 -179.9999 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.5451 57.468 22.5078 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -179.9997 -179.9999 -179.9996 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.6589 -64.0297 -19.0374 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 62.1787 119.6598 26.1273 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -89.5914 -59.8909 -153.4091 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 1.9166 -2.677 -0.4414 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -149.8536 177.7723 -179.9779 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -178.476 -119.7777 179.7635 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.7539 60.6716 0.2271 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -62.1781 -26.1267 -119.6593 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -1.9165 0.4413 2.6775 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 178.4763 -179.7634 119.7783 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.5921 153.4098 59.8914 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 149.8537 179.9778 -177.7719 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.7535 -0.2269 -60.6711 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 -2.265533 0.104020 -0.497102 2 6 0 -1.676127 -0.401690 0.726966 3 6 0 -0.795827 0.318284 1.625963 4 6 0 -0.022560 -0.487575 -1.990130 5 6 0 0.857752 0.232389 -1.091138 6 6 0 1.447169 -0.273329 0.132922 7 1 0 -2.902359 -0.669458 -0.935085 8 1 0 -1.521829 -1.482910 0.729272 9 1 0 0.703460 1.313610 -1.093436 10 1 0 1.334268 -1.243639 0.624647 11 1 0 2.083997 0.500146 0.570906 12 1 0 -2.152630 1.074327 -0.988832 13 1 0 -0.543146 -0.325519 2.472907 14 1 0 -0.389508 1.331368 1.558091 15 1 0 -0.428884 -1.500658 -1.922257 16 1 0 -0.275242 0.156231 -2.837071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449650 0.000000 3 C 2.591014 1.449650 0.000000 4 C 2.758631 3.181865 3.784637 0.000000 5 C 3.181865 3.182467 3.181876 1.449650 0.000000 6 C 3.784637 3.181876 2.758660 2.591014 1.449650 7 H 1.093455 2.082729 3.460069 3.072367 3.869898 8 H 2.139026 1.092177 2.139026 3.260927 3.452325 9 H 3.260927 3.452325 3.260930 2.139026 1.092177 10 H 4.004132 3.127591 2.824808 3.041328 2.312930 11 H 4.496217 3.869908 3.072394 3.460069 2.082729 12 H 1.093637 2.312930 3.041327 2.824772 3.127575 13 H 3.460069 2.082729 1.093455 4.496217 3.869908 14 H 3.041328 2.312930 1.093637 4.004132 3.127591 15 H 2.824772 3.127575 4.004131 1.093637 2.312930 16 H 3.072367 3.869898 4.496215 1.093455 2.082729 6 7 8 9 10 6 C 0.000000 7 H 4.496215 0.000000 8 H 3.260930 2.310335 0.000000 9 H 2.139026 4.118199 4.011820 0.000000 10 H 1.093637 4.550984 2.868011 3.144718 0.000000 11 H 1.093455 5.338513 4.118200 2.310333 1.898886 12 H 4.004131 1.898887 3.144718 2.868005 4.487175 13 H 3.072394 4.159158 2.310333 4.118200 2.789927 14 H 2.824808 4.066159 3.144718 2.868011 3.236260 15 H 3.041327 2.789888 2.868005 3.144718 3.108293 16 H 3.460069 3.346798 4.118199 2.310335 4.066159 11 12 13 14 15 11 H 0.000000 12 H 4.550986 0.000000 13 H 3.346821 4.066159 0.000000 14 H 2.789927 3.108293 1.898886 0.000000 15 H 4.066159 3.236222 4.550986 4.487175 0.000000 16 H 4.159158 2.789888 5.338513 4.550984 1.898887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 1.379316 1.295507 2 6 0 0.646182 1.454122 0.000000 3 6 0 -0.000003 1.379330 -1.295506 4 6 0 -0.000003 -1.379316 1.295507 5 6 0 -0.646182 -1.454122 0.000000 6 6 0 0.000003 -1.379330 -1.295506 7 1 0 0.753450 1.494181 2.079578 8 1 0 1.678683 1.098043 -0.000005 9 1 0 -1.678683 -1.098043 -0.000005 10 1 0 1.051999 -1.229489 -1.554145 11 1 0 -0.753442 -1.494198 -2.079579 12 1 0 -1.051992 1.229470 1.554148 13 1 0 0.753442 1.494198 -2.079579 14 1 0 -1.051999 1.229489 -1.554145 15 1 0 1.051992 -1.229470 1.554148 16 1 0 -0.753450 -1.494181 2.079578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0249090 2.7761304 1.8583930 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7056094823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.496046911 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19107 -11.19077 -11.19031 -11.19015 -11.18447 Alpha occ. eigenvalues -- -11.18415 -1.04652 -1.02380 -0.91414 -0.88748 Alpha occ. eigenvalues -- -0.74692 -0.74459 -0.62245 -0.62101 -0.61027 Alpha occ. eigenvalues -- -0.59854 -0.52472 -0.51161 -0.50590 -0.49866 Alpha occ. eigenvalues -- -0.41777 -0.32739 -0.22952 Alpha virt. eigenvalues -- 0.05241 0.17305 0.21910 0.25912 0.28518 Alpha virt. eigenvalues -- 0.28673 0.32415 0.33466 0.34715 0.35243 Alpha virt. eigenvalues -- 0.38374 0.38636 0.43194 0.48868 0.49067 Alpha virt. eigenvalues -- 0.55271 0.56473 0.86173 0.86569 0.93578 Alpha virt. eigenvalues -- 0.94189 0.98138 0.99663 1.00591 1.01046 Alpha virt. eigenvalues -- 1.04990 1.05350 1.09969 1.10074 1.16297 Alpha virt. eigenvalues -- 1.18653 1.23572 1.28033 1.28897 1.32229 Alpha virt. eigenvalues -- 1.32340 1.32728 1.36015 1.36042 1.40225 Alpha virt. eigenvalues -- 1.40997 1.53647 1.53856 1.54015 1.56048 Alpha virt. eigenvalues -- 1.64235 1.78265 1.88666 1.98462 2.18854 Alpha virt. eigenvalues -- 2.21747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290180 0.434652 -0.070059 0.066800 -0.008798 -0.006711 2 C 0.434652 5.182561 0.434658 -0.008798 -0.018516 -0.008797 3 C -0.070059 0.434658 5.290176 -0.006711 -0.008797 0.066797 4 C 0.066800 -0.008798 -0.006711 5.290180 0.434652 -0.070059 5 C -0.008798 -0.018516 -0.008797 0.434652 5.182561 0.434658 6 C -0.006711 -0.008797 0.066797 -0.070059 0.434658 5.290176 7 H 0.383902 -0.063489 0.002727 -0.000193 0.000040 -0.000004 8 H -0.048318 0.401689 -0.048317 0.000437 0.000320 0.000437 9 H 0.000437 0.000320 0.000437 -0.048318 0.401689 -0.048317 10 H 0.000020 0.000388 -0.000020 0.000031 -0.027768 0.380736 11 H -0.000004 0.000040 -0.000193 0.002727 -0.063489 0.383902 12 H 0.380736 -0.027768 0.000031 -0.000020 0.000388 0.000020 13 H 0.002727 -0.063489 0.383902 -0.000004 0.000040 -0.000193 14 H 0.000031 -0.027768 0.380736 0.000020 0.000388 -0.000020 15 H -0.000020 0.000388 0.000020 0.380736 -0.027768 0.000031 16 H -0.000193 0.000040 -0.000004 0.383902 -0.063489 0.002727 7 8 9 10 11 12 1 C 0.383902 -0.048318 0.000437 0.000020 -0.000004 0.380736 2 C -0.063489 0.401689 0.000320 0.000388 0.000040 -0.027768 3 C 0.002727 -0.048317 0.000437 -0.000020 -0.000193 0.000031 4 C -0.000193 0.000437 -0.048318 0.000031 0.002727 -0.000020 5 C 0.000040 0.000320 0.401689 -0.027768 -0.063489 0.000388 6 C -0.000004 0.000437 -0.048317 0.380736 0.383902 0.000020 7 H 0.490720 -0.002214 -0.000003 -0.000001 0.000000 -0.019838 8 H -0.002214 0.477245 0.000013 0.000284 -0.000003 0.001600 9 H -0.000003 0.000013 0.477245 0.001600 -0.002214 0.000285 10 H -0.000001 0.000284 0.001600 0.437242 -0.019838 0.000002 11 H 0.000000 -0.000003 -0.002214 -0.019838 0.490720 -0.000001 12 H -0.019838 0.001600 0.000285 0.000002 -0.000001 0.437241 13 H -0.000086 -0.002214 -0.000003 0.000169 -0.000016 -0.000011 14 H -0.000011 0.001600 0.000284 0.000018 0.000169 0.000586 15 H 0.000169 0.000285 0.001600 0.000586 -0.000011 0.000018 16 H -0.000016 -0.000003 -0.002214 -0.000011 -0.000086 0.000169 13 14 15 16 1 C 0.002727 0.000031 -0.000020 -0.000193 2 C -0.063489 -0.027768 0.000388 0.000040 3 C 0.383902 0.380736 0.000020 -0.000004 4 C -0.000004 0.000020 0.380736 0.383902 5 C 0.000040 0.000388 -0.027768 -0.063489 6 C -0.000193 -0.000020 0.000031 0.002727 7 H -0.000086 -0.000011 0.000169 -0.000016 8 H -0.002214 0.001600 0.000285 -0.000003 9 H -0.000003 0.000284 0.001600 -0.002214 10 H 0.000169 0.000018 0.000586 -0.000011 11 H -0.000016 0.000169 -0.000011 -0.000086 12 H -0.000011 0.000586 0.000018 0.000169 13 H 0.490720 -0.019838 -0.000001 0.000000 14 H -0.019838 0.437242 0.000002 -0.000001 15 H -0.000001 0.000002 0.437241 -0.019838 16 H 0.000000 -0.000001 -0.019838 0.490720 Mulliken charges: 1 1 C -0.425382 2 C -0.236111 3 C -0.425381 4 C -0.425382 5 C -0.236111 6 C -0.425381 7 H 0.208297 8 H 0.217159 9 H 0.217159 10 H 0.226560 11 H 0.208297 12 H 0.226561 13 H 0.208297 14 H 0.226560 15 H 0.226561 16 H 0.208297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009476 2 C -0.018952 3 C 0.009476 4 C 0.009476 5 C -0.018952 6 C 0.009476 Electronic spatial extent (au): = 706.4848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1922 YY= -47.8344 ZZ= -36.2318 XY= -0.4232 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5606 YY= -8.0816 ZZ= 3.5210 XY= -0.4232 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.3794 YYYY= -590.2776 ZZZZ= -362.8100 XXXY= -39.1028 XXXZ= 0.0000 YYYX= -43.2321 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.4261 XXZZ= -69.6785 YYZZ= -146.4186 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.3134 N-N= 2.107056094823D+02 E-N=-9.584279660270D+02 KE= 2.299491158738D+02 Symmetry A KE= 1.154955471955D+02 Symmetry B KE= 1.144535686783D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039397341 -0.048063811 0.023762271 2 6 0.037081074 0.070939697 -0.032826034 3 6 -0.003538108 -0.054324597 -0.038256131 4 6 0.003535397 0.054322531 0.038255580 5 6 -0.037078320 -0.070939296 0.032830011 6 6 -0.039397080 0.048065519 -0.023765260 7 1 0.005472041 0.018908297 -0.009211034 8 1 -0.024564777 0.009008286 0.016096001 9 1 0.024564577 -0.009008315 -0.016096291 10 1 0.010412040 0.009874891 -0.022569537 11 1 -0.005472102 -0.018908237 0.009211049 12 1 -0.010412706 -0.009875047 0.022569925 13 1 0.008739319 0.019384531 -0.004491440 14 1 -0.023765538 -0.011821559 0.003279940 15 1 0.023766121 0.011821704 -0.003280447 16 1 -0.008739277 -0.019384594 0.004491397 ------------------------------------------------------------------- Cartesian Forces: Max 0.070939697 RMS 0.028619676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038563346 RMS 0.013085766 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 --- 0.00410 0.00943 0.00961 0.01554 0.01559 Eigenvalues --- 0.01670 0.02065 0.02171 0.02193 0.02259 Eigenvalues --- 0.02853 0.02877 0.03073 0.03475 0.06107 Eigenvalues --- 0.06791 0.10336 0.10536 0.10717 0.11344 Eigenvalues --- 0.11986 0.12677 0.13645 0.13761 0.14595 Eigenvalues --- 0.14627 0.17642 0.21761 0.34395 0.34396 Eigenvalues --- 0.34396 0.34396 0.34416 0.34416 0.34416 Eigenvalues --- 0.34416 0.34562 0.34562 0.35342 0.36659 Eigenvalues --- 0.38291 0.382911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D9 D25 D24 1 0.22694 0.22694 0.22303 0.22303 0.22303 D10 D22 D7 D15 D26 1 0.22303 0.21912 0.21912 0.21857 0.21857 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03780 -0.03780 0.00000 0.01670 2 R2 -0.65949 0.65949 0.00000 0.00943 3 R3 0.00196 -0.00196 -0.01521 0.00961 4 R4 0.00146 -0.00146 0.01504 0.01554 5 R5 -0.03780 0.03780 0.00000 0.01559 6 R6 0.00000 0.00000 0.00000 0.00410 7 R7 0.65949 -0.65949 0.00676 0.02065 8 R8 -0.00196 0.00196 0.00000 0.02171 9 R9 -0.00146 0.00146 0.00000 0.02193 10 R10 -0.03780 0.03780 0.00000 0.02259 11 R11 -0.00146 0.00146 -0.00176 0.02853 12 R12 -0.00196 0.00196 0.00000 0.02877 13 R13 0.03780 -0.03780 0.00000 0.03073 14 R14 0.00000 0.00000 0.00000 0.03475 15 R15 0.00146 -0.00146 0.02572 0.06107 16 R16 0.00196 -0.00196 0.00000 0.06791 17 A1 0.07912 -0.07912 0.00000 0.10336 18 A2 0.00891 -0.00891 0.00000 0.10536 19 A3 0.00657 -0.00657 0.01672 0.10717 20 A4 -0.01270 0.01270 0.00000 0.11344 21 A5 -0.01125 0.01125 0.00000 0.11986 22 A6 -0.01514 0.01514 0.00000 0.12677 23 A7 0.00000 0.00000 -0.00735 0.13645 24 A8 0.01340 -0.01340 0.00000 0.13761 25 A9 -0.01340 0.01340 0.00000 0.14595 26 A10 -0.07912 0.07912 0.00000 0.14627 27 A11 -0.00891 0.00891 0.00000 0.17642 28 A12 -0.00657 0.00657 0.00838 0.21761 29 A13 0.01270 -0.01270 0.00000 0.34395 30 A14 0.01125 -0.01125 -0.01413 0.34396 31 A15 0.01514 -0.01514 0.00000 0.34396 32 A16 -0.07912 0.07912 -0.01413 0.34396 33 A17 0.01125 -0.01125 0.00000 0.34416 34 A18 0.01270 -0.01270 -0.00910 0.34416 35 A19 -0.00657 0.00657 0.00000 0.34416 36 A20 -0.00891 0.00891 -0.00910 0.34416 37 A21 0.01514 -0.01514 0.00000 0.34562 38 A22 0.00000 0.00000 -0.00874 0.34562 39 A23 -0.01340 0.01340 -0.03943 0.35342 40 A24 0.01340 -0.01340 0.00000 0.36659 41 A25 0.07912 -0.07912 0.00000 0.38291 42 A26 -0.01125 0.01125 0.00000 0.38291 43 A27 -0.01270 0.01270 0.000001000.00000 44 A28 0.00657 -0.00657 0.000001000.00000 45 A29 0.00891 -0.00891 0.000001000.00000 46 A30 -0.01514 0.01514 0.000001000.00000 47 D1 0.06959 -0.06959 0.000001000.00000 48 D2 0.07277 -0.07277 0.000001000.00000 49 D3 0.04899 -0.04899 0.000001000.00000 50 D4 0.05217 -0.05217 0.000001000.00000 51 D5 -0.01026 0.01026 0.000001000.00000 52 D6 -0.00707 0.00707 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03486 -0.03486 0.000001000.00000 55 D9 0.07569 -0.07569 0.000001000.00000 56 D10 -0.07569 0.07569 0.000001000.00000 57 D11 -0.04084 0.04084 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03486 0.03486 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04084 -0.04084 0.000001000.00000 62 D16 0.06959 -0.06959 0.000001000.00000 63 D17 0.04898 -0.04898 0.000001000.00000 64 D18 -0.01026 0.01026 0.000001000.00000 65 D19 0.07277 -0.07277 0.000001000.00000 66 D20 0.05217 -0.05217 0.000001000.00000 67 D21 -0.00708 0.00708 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03486 -0.03486 0.000001000.00000 70 D24 0.07569 -0.07569 0.000001000.00000 71 D25 -0.07569 0.07569 0.000001000.00000 72 D26 -0.04084 0.04084 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03486 0.03486 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04084 -0.04084 0.000001000.00000 77 D31 -0.06959 0.06959 0.000001000.00000 78 D32 -0.07277 0.07277 0.000001000.00000 79 D33 0.01026 -0.01026 0.000001000.00000 80 D34 0.00707 -0.00707 0.000001000.00000 81 D35 -0.04899 0.04899 0.000001000.00000 82 D36 -0.05217 0.05217 0.000001000.00000 83 D37 -0.06959 0.06959 0.000001000.00000 84 D38 0.01026 -0.01026 0.000001000.00000 85 D39 -0.04898 0.04898 0.000001000.00000 86 D40 -0.07277 0.07277 0.000001000.00000 87 D41 0.00708 -0.00708 0.000001000.00000 88 D42 -0.05217 0.05217 0.000001000.00000 RFO step: Lambda0=1.669708855D-02 Lambda=-2.81725844D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04746023 RMS(Int)= 0.00094065 Iteration 2 RMS(Cart)= 0.00095275 RMS(Int)= 0.00020215 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00020215 ClnCor: largest displacement from symmetrization is 4.56D-05 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73944 -0.03856 0.00000 -0.03989 -0.04008 2.69937 R2 7.15193 -0.02924 0.00000 -0.18277 -0.18266 6.96926 R3 2.06633 -0.01287 0.00000 -0.01125 -0.01125 2.05508 R4 2.06668 -0.01998 0.00000 -0.01748 -0.01748 2.04920 R5 2.73944 -0.03856 0.00000 -0.03988 -0.04007 2.69937 R6 2.06391 -0.01235 0.00000 -0.01076 -0.01076 2.05316 R7 7.15193 -0.02924 0.00000 -0.18285 -0.18266 6.96926 R8 2.06633 -0.01287 0.00000 -0.01125 -0.01122 2.05511 R9 2.06667 -0.01998 0.00000 -0.01748 -0.01748 2.04920 R10 2.73944 -0.03856 0.00000 -0.03988 -0.04008 2.69937 R11 2.06668 -0.01998 0.00000 -0.01748 -0.01748 2.04920 R12 2.06633 -0.01287 0.00000 -0.01125 -0.01125 2.05508 R13 2.73944 -0.03856 0.00000 -0.03989 -0.04007 2.69937 R14 2.06391 -0.01235 0.00000 -0.01076 -0.01076 2.05316 R15 2.06667 -0.01998 0.00000 -0.01748 -0.01748 2.04920 R16 2.06633 -0.01287 0.00000 -0.01125 -0.01122 2.05511 A1 0.95916 0.00283 0.00000 -0.01173 -0.01172 0.94744 A2 1.90525 0.01194 0.00000 0.04208 0.04198 1.94722 A3 2.27470 -0.00887 0.00000 -0.03399 -0.03415 2.24055 A4 2.17424 0.00550 0.00000 0.01276 0.01287 2.18711 A5 1.63287 -0.00206 0.00000 0.01143 0.01173 1.64460 A6 2.10322 -0.00300 0.00000 -0.00787 -0.00823 2.09500 A7 2.21091 0.01339 0.00000 0.00131 0.00081 2.21172 A8 1.98731 -0.00376 0.00000 0.00839 0.00819 1.99550 A9 1.98731 -0.00376 0.00000 0.00839 0.00819 1.99550 A10 0.95916 0.00283 0.00000 -0.01172 -0.01172 0.94744 A11 1.90524 0.01194 0.00000 0.04208 0.04198 1.94723 A12 2.27470 -0.00887 0.00000 -0.03399 -0.03413 2.24057 A13 2.17424 0.00550 0.00000 0.01276 0.01289 2.18713 A14 1.63287 -0.00206 0.00000 0.01143 0.01175 1.64462 A15 2.10322 -0.00300 0.00000 -0.00787 -0.00825 2.09497 A16 0.95916 0.00283 0.00000 -0.01172 -0.01172 0.94744 A17 1.63287 -0.00206 0.00000 0.01143 0.01173 1.64460 A18 2.17424 0.00550 0.00000 0.01276 0.01287 2.18711 A19 2.27470 -0.00887 0.00000 -0.03399 -0.03415 2.24055 A20 1.90525 0.01194 0.00000 0.04208 0.04198 1.94722 A21 2.10322 -0.00300 0.00000 -0.00787 -0.00823 2.09500 A22 2.21091 0.01339 0.00000 0.00131 0.00081 2.21172 A23 1.98731 -0.00376 0.00000 0.00839 0.00819 1.99550 A24 1.98731 -0.00376 0.00000 0.00839 0.00819 1.99550 A25 0.95916 0.00283 0.00000 -0.01173 -0.01172 0.94744 A26 1.63287 -0.00206 0.00000 0.01143 0.01175 1.64462 A27 2.17424 0.00550 0.00000 0.01276 0.01289 2.18713 A28 2.27470 -0.00887 0.00000 -0.03399 -0.03413 2.24057 A29 1.90524 0.01194 0.00000 0.04208 0.04198 1.94723 A30 2.10322 -0.00300 0.00000 -0.00787 -0.00825 2.09497 D1 1.08522 0.00691 0.00000 -0.00198 -0.00224 1.08299 D2 -1.56367 -0.00526 0.00000 -0.04725 -0.04745 -1.61111 D3 -3.11499 0.00636 0.00000 -0.01209 -0.01224 -3.12724 D4 0.51930 -0.00581 0.00000 -0.05735 -0.05745 0.46185 D5 0.03345 -0.00467 0.00000 -0.05081 -0.05059 -0.01714 D6 -2.61544 -0.01684 0.00000 -0.09607 -0.09580 -2.71124 D7 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.72510 0.01242 0.00000 0.05092 0.05119 0.77629 D9 -1.56723 0.01483 0.00000 0.04199 0.04199 -1.52525 D10 1.56725 -0.01483 0.00000 -0.04199 -0.04199 1.52525 D11 -0.84926 -0.00241 0.00000 0.00892 0.00921 -0.84005 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.72508 -0.01242 0.00000 -0.05092 -0.05120 -0.77628 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.84926 0.00241 0.00000 -0.00892 -0.00921 0.84005 D16 -1.08521 -0.00691 0.00000 0.00197 0.00223 -1.08298 D17 3.11500 -0.00636 0.00000 0.01208 0.01222 3.12722 D18 -0.03345 0.00467 0.00000 0.05081 0.05061 0.01716 D19 1.56368 0.00526 0.00000 0.04724 0.04744 1.61112 D20 -0.51930 0.00581 0.00000 0.05734 0.05743 -0.46187 D21 2.61544 0.01684 0.00000 0.09607 0.09582 2.71126 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -0.72508 -0.01242 0.00000 -0.05092 -0.05120 -0.77628 D24 1.56725 -0.01483 0.00000 -0.04200 -0.04199 1.52525 D25 -1.56723 0.01483 0.00000 0.04200 0.04199 -1.52525 D26 0.84926 0.00241 0.00000 -0.00892 -0.00921 0.84005 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.72510 0.01242 0.00000 0.05092 0.05119 0.77629 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 -0.84926 -0.00241 0.00000 0.00892 0.00921 -0.84005 D31 1.08522 0.00691 0.00000 -0.00197 -0.00224 1.08299 D32 -1.56367 -0.00526 0.00000 -0.04724 -0.04745 -1.61111 D33 0.03345 -0.00467 0.00000 -0.05081 -0.05059 -0.01714 D34 -2.61544 -0.01684 0.00000 -0.09607 -0.09580 -2.71124 D35 -3.11499 0.00636 0.00000 -0.01208 -0.01224 -3.12724 D36 0.51930 -0.00581 0.00000 -0.05734 -0.05745 0.46185 D37 -1.08521 -0.00691 0.00000 0.00198 0.00223 -1.08298 D38 -0.03345 0.00467 0.00000 0.05081 0.05061 0.01716 D39 3.11500 -0.00636 0.00000 0.01209 0.01222 3.12722 D40 1.56368 0.00526 0.00000 0.04725 0.04744 1.61112 D41 2.61544 0.01684 0.00000 0.09607 0.09582 2.71126 D42 -0.51930 0.00581 0.00000 0.05735 0.05743 -0.46187 Item Value Threshold Converged? Maximum Force 0.038563 0.000450 NO RMS Force 0.013086 0.000300 NO Maximum Displacement 0.124300 0.001800 NO RMS Displacement 0.047373 0.001200 NO Predicted change in Energy=-3.318297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214890 0.097252 -0.508674 2 6 0 -1.631466 -0.401519 0.696022 3 6 0 -0.766381 0.308422 1.583751 4 6 0 -0.052005 -0.477717 -1.947937 5 6 0 0.813082 0.232218 -1.060207 6 6 0 1.396507 -0.266561 0.144487 7 1 0 -2.845639 -0.648949 -0.986163 8 1 0 -1.511041 -1.481006 0.721598 9 1 0 0.692660 1.311705 -1.085780 10 1 0 1.299796 -1.254747 0.580412 11 1 0 2.027280 0.479639 0.621981 12 1 0 -2.118156 1.085438 -0.944598 13 1 0 -0.477373 -0.303691 2.434915 14 1 0 -0.419382 1.333096 1.509377 15 1 0 -0.399012 -1.502388 -1.873542 16 1 0 -0.341019 0.134402 -2.799077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428442 0.000000 3 C 2.553627 1.428444 0.000000 4 C 2.660854 3.080750 3.687976 0.000000 5 C 3.080750 3.076000 3.080751 1.428442 0.000000 6 C 3.687976 3.080751 2.660859 2.553627 1.428444 7 H 1.087501 2.089303 3.441560 2.959514 3.764064 8 H 2.121290 1.086485 2.121292 3.203404 3.392862 9 H 3.203404 3.392862 3.203400 2.121290 1.086485 10 H 3.920081 3.055104 2.778359 2.970470 2.267065 11 H 4.406882 3.764086 2.959537 3.441575 2.089318 12 H 1.084388 2.267056 2.970454 2.778331 3.055079 13 H 3.441575 2.089318 1.087515 4.406882 3.764086 14 H 2.970470 2.267065 1.084388 3.920081 3.055104 15 H 2.778331 3.055079 3.920059 1.084388 2.267056 16 H 2.959514 3.764064 4.406858 1.087501 2.089303 6 7 8 9 10 6 C 0.000000 7 H 4.406858 0.000000 8 H 3.203400 2.321620 0.000000 9 H 2.121292 4.046437 3.990257 0.000000 10 H 1.084388 4.472783 2.823461 3.119533 0.000000 11 H 1.087515 5.254064 4.046452 2.321636 1.881238 12 H 3.920059 1.881238 3.119525 2.823441 4.414128 13 H 2.959537 4.175125 2.321636 4.046452 2.738981 14 H 2.778359 4.005366 3.119533 2.823461 3.242759 15 H 2.970454 2.738938 2.823441 3.119525 2.994856 16 H 3.441560 3.189580 4.046437 2.321620 4.005366 11 12 13 14 15 11 H 0.000000 12 H 4.472785 0.000000 13 H 3.189612 4.005366 0.000000 14 H 2.738981 2.994856 1.881238 0.000000 15 H 4.005366 3.242720 4.472785 4.414128 0.000000 16 H 4.175125 2.738938 5.254064 4.472783 1.881238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000003 1.330427 1.276815 2 6 0 0.636673 1.400033 0.000001 3 6 0 -0.000003 1.330429 -1.276812 4 6 0 -0.000003 -1.330427 1.276815 5 6 0 -0.636673 -1.400033 0.000001 6 6 0 0.000003 -1.330429 -1.276812 7 1 0 0.718804 1.423614 2.087556 8 1 0 1.675787 1.082717 -0.000001 9 1 0 -1.675787 -1.082717 -0.000001 10 1 0 1.056908 -1.229559 -1.497433 11 1 0 -0.718798 -1.423635 -2.087569 12 1 0 -1.056903 1.229538 1.497423 13 1 0 0.718798 1.423635 -2.087569 14 1 0 -1.056908 1.229559 -1.497433 15 1 0 1.056903 -1.229538 1.497423 16 1 0 -0.718804 -1.423614 2.087556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1268286 2.9622465 1.9598667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6657727616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "PG_Trans_BOAT_1_OPFR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001366 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.529943011 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037552393 -0.041240637 0.016267737 2 6 0.027414308 0.055913487 -0.024620446 3 6 0.002136934 -0.046409401 -0.034885344 4 6 -0.002133578 0.046403981 0.034895989 5 6 -0.027414142 -0.055913463 0.024620686 6 6 -0.037544203 0.041247741 -0.016261702 7 1 0.003477234 0.015287078 -0.006943241 8 1 -0.021363717 0.006035275 0.014180582 9 1 0.021364009 -0.006035233 -0.014180160 10 1 0.009692095 0.005565363 -0.017194588 11 1 -0.003484002 -0.015292150 0.006938071 12 1 -0.009694464 -0.005565989 0.017193744 13 1 0.006256906 0.015696383 -0.002932514 14 1 -0.018916730 -0.006910127 0.003869279 15 1 0.018916731 0.006910408 -0.003871855 16 1 -0.006259775 -0.015692716 0.002923762 ------------------------------------------------------------------- Cartesian Forces: Max 0.055913487 RMS 0.023592212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028052337 RMS 0.010108127 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 --- 0.00413 0.00452 0.00946 0.01545 0.01658 Eigenvalues --- 0.01689 0.02042 0.02199 0.02222 0.02239 Eigenvalues --- 0.02826 0.02837 0.03047 0.03495 0.06093 Eigenvalues --- 0.06591 0.10162 0.10265 0.10432 0.11298 Eigenvalues --- 0.11917 0.12624 0.13576 0.13723 0.14793 Eigenvalues --- 0.14811 0.17620 0.21678 0.34389 0.34395 Eigenvalues --- 0.34396 0.34396 0.34416 0.34416 0.34416 Eigenvalues --- 0.34474 0.34562 0.34590 0.35030 0.36567 Eigenvalues --- 0.38291 0.382911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D9 D10 1 0.22733 0.22733 0.22248 0.22248 0.22239 D24 D26 D15 D30 D11 1 0.22239 0.21905 0.21905 0.21888 0.21888 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03707 -0.03707 0.00000 0.01658 2 R2 -0.65836 0.65836 -0.01879 0.00452 3 R3 0.00195 -0.00195 0.00000 0.00946 4 R4 0.00146 -0.00146 0.00000 0.01545 5 R5 -0.03707 0.03707 -0.00003 0.00413 6 R6 0.00000 0.00000 0.01296 0.01689 7 R7 0.65836 -0.65836 -0.00062 0.02042 8 R8 -0.00195 0.00195 0.00000 0.02199 9 R9 -0.00146 0.00146 0.00000 0.02222 10 R10 -0.03707 0.03707 0.00000 0.02239 11 R11 -0.00146 0.00146 0.00000 0.02826 12 R12 -0.00195 0.00195 -0.00106 0.02837 13 R13 0.03707 -0.03707 0.00000 0.03047 14 R14 0.00000 0.00000 0.00000 0.03495 15 R15 0.00146 -0.00146 -0.02120 0.06093 16 R16 0.00195 -0.00195 0.00001 0.06591 17 A1 0.07905 -0.07905 0.00000 0.10162 18 A2 0.00925 -0.00925 0.01159 0.10265 19 A3 0.00444 -0.00444 0.00000 0.10432 20 A4 -0.01516 0.01516 0.00000 0.11298 21 A5 -0.00789 0.00789 0.00000 0.11917 22 A6 -0.01528 0.01528 0.00000 0.12624 23 A7 0.00000 0.00000 -0.00471 0.13576 24 A8 0.01125 -0.01125 0.00000 0.13723 25 A9 -0.01125 0.01125 0.00000 0.14793 26 A10 -0.07905 0.07905 0.00000 0.14811 27 A11 -0.00925 0.00925 0.00000 0.17620 28 A12 -0.00444 0.00444 0.00615 0.21678 29 A13 0.01516 -0.01516 -0.00931 0.34389 30 A14 0.00789 -0.00789 0.00000 0.34395 31 A15 0.01528 -0.01528 -0.00001 0.34396 32 A16 -0.07905 0.07905 0.00000 0.34396 33 A17 0.00789 -0.00789 0.00000 0.34416 34 A18 0.01516 -0.01516 -0.00002 0.34416 35 A19 -0.00444 0.00444 0.00000 0.34416 36 A20 -0.00925 0.00925 -0.01009 0.34474 37 A21 0.01528 -0.01528 0.00000 0.34562 38 A22 0.00000 0.00000 -0.00819 0.34590 39 A23 -0.01125 0.01125 -0.02874 0.35030 40 A24 0.01125 -0.01125 0.00000 0.36567 41 A25 0.07905 -0.07905 0.00000 0.38291 42 A26 -0.00789 0.00789 0.00000 0.38291 43 A27 -0.01516 0.01516 0.000001000.00000 44 A28 0.00444 -0.00444 0.000001000.00000 45 A29 0.00925 -0.00925 0.000001000.00000 46 A30 -0.01528 0.01528 0.000001000.00000 47 D1 0.07093 -0.07093 0.000001000.00000 48 D2 0.07337 -0.07337 0.000001000.00000 49 D3 0.05109 -0.05109 0.000001000.00000 50 D4 0.05353 -0.05353 0.000001000.00000 51 D5 -0.00898 0.00898 0.000001000.00000 52 D6 -0.00654 0.00654 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.03590 -0.03590 0.000001000.00000 55 D9 0.07689 -0.07689 0.000001000.00000 56 D10 -0.07689 0.07689 0.000001000.00000 57 D11 -0.04099 0.04099 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03590 0.03590 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.04099 -0.04099 0.000001000.00000 62 D16 0.07093 -0.07093 0.000001000.00000 63 D17 0.05109 -0.05109 0.000001000.00000 64 D18 -0.00898 0.00898 0.000001000.00000 65 D19 0.07337 -0.07337 0.000001000.00000 66 D20 0.05353 -0.05353 0.000001000.00000 67 D21 -0.00654 0.00654 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.03590 -0.03590 0.000001000.00000 70 D24 0.07689 -0.07689 0.000001000.00000 71 D25 -0.07689 0.07689 0.000001000.00000 72 D26 -0.04099 0.04099 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03590 0.03590 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.04099 -0.04099 0.000001000.00000 77 D31 -0.07093 0.07093 0.000001000.00000 78 D32 -0.07337 0.07337 0.000001000.00000 79 D33 0.00898 -0.00898 0.000001000.00000 80 D34 0.00654 -0.00654 0.000001000.00000 81 D35 -0.05109 0.05109 0.000001000.00000 82 D36 -0.05353 0.05353 0.000001000.00000 83 D37 -0.07093 0.07093 0.000001000.00000 84 D38 0.00898 -0.00898 0.000001000.00000 85 D39 -0.05109 0.05109 0.000001000.00000 86 D40 -0.07337 0.07337 0.000001000.00000 87 D41 0.00654 -0.00654 0.000001000.00000 88 D42 -0.05353 0.05353 0.000001000.00000 RFO step: Lambda0=1.657637506D-02 Lambda=-2.52986806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.04492020 RMS(Int)= 0.00071051 Iteration 2 RMS(Cart)= 0.00067676 RMS(Int)= 0.00023600 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00023600 ClnCor: largest displacement from symmetrization is 3.42D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69937 -0.02805 0.00000 -0.02793 -0.02823 2.67114 R2 6.96926 -0.02657 0.00000 -0.19329 -0.19336 6.77590 R3 2.05508 -0.00946 0.00000 -0.00786 -0.00786 2.04722 R4 2.04920 -0.01285 0.00000 -0.00636 -0.00636 2.04283 R5 2.69937 -0.02805 0.00000 -0.02788 -0.02819 2.67118 R6 2.05316 -0.00803 0.00000 -0.00420 -0.00420 2.04896 R7 6.96926 -0.02657 0.00000 -0.19392 -0.19336 6.77590 R8 2.05511 -0.00947 0.00000 -0.00787 -0.00766 2.04745 R9 2.04920 -0.01285 0.00000 -0.00636 -0.00636 2.04283 R10 2.69937 -0.02805 0.00000 -0.02789 -0.02823 2.67114 R11 2.04920 -0.01285 0.00000 -0.00636 -0.00636 2.04283 R12 2.05508 -0.00946 0.00000 -0.00786 -0.00786 2.04722 R13 2.69937 -0.02805 0.00000 -0.02792 -0.02819 2.67118 R14 2.05316 -0.00803 0.00000 -0.00420 -0.00420 2.04896 R15 2.04920 -0.01285 0.00000 -0.00636 -0.00636 2.04283 R16 2.05511 -0.00947 0.00000 -0.00787 -0.00766 2.04745 A1 0.94744 0.00192 0.00000 -0.00925 -0.00948 0.93796 A2 1.94722 0.00996 0.00000 0.03331 0.03318 1.98040 A3 2.24055 -0.00735 0.00000 -0.02695 -0.02723 2.21332 A4 2.18711 0.00540 0.00000 0.02385 0.02384 2.21094 A5 1.64460 -0.00115 0.00000 0.01148 0.01160 1.65621 A6 2.09500 -0.00288 0.00000 -0.00769 -0.00831 2.08669 A7 2.21172 0.00966 0.00000 -0.00161 -0.00203 2.20969 A8 1.99550 -0.00282 0.00000 0.00475 0.00484 2.00033 A9 1.99550 -0.00282 0.00000 0.00476 0.00484 2.00034 A10 0.94744 0.00193 0.00000 -0.00916 -0.00939 0.93805 A11 1.94723 0.00996 0.00000 0.03332 0.03322 1.98044 A12 2.24057 -0.00735 0.00000 -0.02694 -0.02711 2.21346 A13 2.18713 0.00539 0.00000 0.02384 0.02395 2.21108 A14 1.64462 -0.00115 0.00000 0.01147 0.01176 1.65638 A15 2.09497 -0.00287 0.00000 -0.00771 -0.00849 2.08648 A16 0.94744 0.00192 0.00000 -0.00917 -0.00948 0.93796 A17 1.64460 -0.00115 0.00000 0.01147 0.01160 1.65621 A18 2.18711 0.00540 0.00000 0.02384 0.02384 2.21094 A19 2.24055 -0.00735 0.00000 -0.02694 -0.02723 2.21332 A20 1.94722 0.00996 0.00000 0.03332 0.03318 1.98040 A21 2.09500 -0.00288 0.00000 -0.00771 -0.00831 2.08669 A22 2.21172 0.00966 0.00000 -0.00161 -0.00203 2.20969 A23 1.99550 -0.00282 0.00000 0.00477 0.00484 2.00033 A24 1.99550 -0.00282 0.00000 0.00475 0.00484 2.00034 A25 0.94744 0.00193 0.00000 -0.00923 -0.00939 0.93805 A26 1.64462 -0.00115 0.00000 0.01148 0.01176 1.65638 A27 2.18713 0.00539 0.00000 0.02385 0.02395 2.21108 A28 2.24057 -0.00735 0.00000 -0.02694 -0.02711 2.21346 A29 1.94723 0.00996 0.00000 0.03331 0.03322 1.98044 A30 2.09497 -0.00287 0.00000 -0.00770 -0.00849 2.08648 D1 1.08299 0.00416 0.00000 -0.01928 -0.01959 1.06339 D2 -1.61111 -0.00530 0.00000 -0.04151 -0.04169 -1.65281 D3 -3.12724 0.00491 0.00000 -0.01048 -0.01068 -3.13792 D4 0.46185 -0.00455 0.00000 -0.03271 -0.03278 0.42907 D5 -0.01714 -0.00512 0.00000 -0.06044 -0.06030 -0.07744 D6 -2.71124 -0.01458 0.00000 -0.08267 -0.08240 -2.79364 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00004 3.14156 D8 0.77629 0.01027 0.00000 0.04235 0.04258 0.81888 D9 -1.52525 0.01159 0.00000 0.02416 0.02405 -1.50120 D10 1.52525 -0.01159 0.00000 -0.02417 -0.02409 1.50116 D11 -0.84005 -0.00132 0.00000 0.01820 0.01853 -0.82152 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.77628 -0.01027 0.00000 -0.04237 -0.04263 -0.81891 D14 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D15 0.84005 0.00132 0.00000 -0.01820 -0.01854 0.82152 D16 -1.08298 -0.00416 0.00000 0.01919 0.01952 -1.06346 D17 3.12722 -0.00491 0.00000 0.01042 0.01048 3.13770 D18 0.01716 0.00512 0.00000 0.06046 0.06046 0.07763 D19 1.61112 0.00530 0.00000 0.04142 0.04162 1.65273 D20 -0.46187 0.00455 0.00000 0.03264 0.03258 -0.42929 D21 2.71126 0.01458 0.00000 0.08269 0.08256 2.79382 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00004 3.14156 D23 -0.77628 -0.01027 0.00000 -0.04240 -0.04263 -0.81891 D24 1.52525 -0.01159 0.00000 -0.02424 -0.02409 1.50116 D25 -1.52525 0.01159 0.00000 0.02423 0.02405 -1.50120 D26 0.84005 0.00132 0.00000 -0.01816 -0.01854 0.82152 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.77629 0.01027 0.00000 0.04239 0.04258 0.81888 D29 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D30 -0.84005 -0.00132 0.00000 0.01816 0.01853 -0.82152 D31 1.08299 0.00416 0.00000 -0.01921 -0.01959 1.06339 D32 -1.61111 -0.00530 0.00000 -0.04144 -0.04169 -1.65281 D33 -0.01714 -0.00512 0.00000 -0.06045 -0.06030 -0.07744 D34 -2.71124 -0.01458 0.00000 -0.08268 -0.08240 -2.79364 D35 -3.12724 0.00491 0.00000 -0.01043 -0.01068 -3.13792 D36 0.46185 -0.00455 0.00000 -0.03266 -0.03278 0.42907 D37 -1.08298 -0.00416 0.00000 0.01926 0.01952 -1.06346 D38 0.01716 0.00512 0.00000 0.06045 0.06046 0.07763 D39 3.12722 -0.00491 0.00000 0.01046 0.01048 3.13770 D40 1.61112 0.00530 0.00000 0.04149 0.04162 1.65273 D41 2.71126 0.01458 0.00000 0.08268 0.08256 2.79382 D42 -0.46187 0.00455 0.00000 0.03270 0.03258 -0.42929 Item Value Threshold Converged? Maximum Force 0.028052 0.000450 NO RMS Force 0.010108 0.000300 NO Maximum Displacement 0.114316 0.001800 NO RMS Displacement 0.044956 0.001200 NO Predicted change in Energy=-2.492685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159895 0.086965 -0.528711 2 6 0 -1.588717 -0.405580 0.666761 3 6 0 -0.727133 0.295807 1.540712 4 6 0 -0.091201 -0.465127 -1.905078 5 6 0 0.770261 0.236268 -1.031050 6 6 0 1.341324 -0.256268 0.164508 7 1 0 -2.793366 -0.632934 -1.032781 8 1 0 -1.496667 -1.484984 0.711951 9 1 0 0.678194 1.315670 -1.076265 10 1 0 1.260075 -1.260834 0.555470 11 1 0 1.974979 0.463625 0.668616 12 1 0 -2.078456 1.091530 -0.919637 13 1 0 -0.416879 -0.286483 2.400113 14 1 0 -0.428978 1.331993 1.463078 15 1 0 -0.389391 -1.501289 -1.827254 16 1 0 -0.401486 0.117192 -2.764295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413506 0.000000 3 C 2.525656 1.413529 0.000000 4 C 2.545326 2.976651 3.585652 0.000000 5 C 2.976651 2.976459 2.976524 1.413506 0.000000 6 C 3.585652 2.976524 2.545042 2.525656 1.413529 7 H 1.083340 2.095546 3.428520 2.844425 3.668100 8 H 2.109535 1.084264 2.109561 3.140746 3.337623 9 H 3.140746 3.337623 3.140642 2.109535 1.084264 10 H 3.832519 2.976484 2.709765 2.917772 2.235683 11 H 4.321186 3.668167 2.844314 3.428641 2.095686 12 H 1.081021 2.235585 2.917630 2.709881 2.976419 13 H 3.428641 2.095686 1.083462 4.321186 3.668167 14 H 2.917772 2.235683 1.081021 3.832519 2.976484 15 H 2.709881 2.976419 3.832339 1.081021 2.235585 16 H 2.844425 3.668100 4.321000 1.083340 2.095546 6 7 8 9 10 6 C 0.000000 7 H 4.321000 0.000000 8 H 3.140642 2.334846 0.000000 9 H 2.109561 3.981291 3.971322 0.000000 10 H 1.081021 4.398543 2.770263 3.104757 0.000000 11 H 1.083462 5.180184 3.981367 2.335003 1.870200 12 H 3.832339 1.870207 3.104671 2.770179 4.342274 13 H 2.844314 4.189568 2.335003 3.981367 2.676610 14 H 2.709765 3.959871 3.104757 2.770263 3.224811 15 H 2.917630 2.676626 2.770179 3.104671 2.907908 16 H 3.428520 3.046624 3.981291 2.334846 3.959871 11 12 13 14 15 11 H 0.000000 12 H 4.398539 0.000000 13 H 3.046593 3.959861 0.000000 14 H 2.676610 2.907908 1.870200 0.000000 15 H 3.959861 3.224813 4.398539 4.342274 0.000000 16 H 4.189568 2.676626 5.180184 4.398543 1.870207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205321 1.255992 1.262838 2 6 0 0.404803 1.432118 0.000013 3 6 0 -0.205321 1.255848 -1.262817 4 6 0 0.205321 -1.255992 1.262838 5 6 0 -0.404803 -1.432118 0.000013 6 6 0 0.205321 -1.255848 -1.262817 7 1 0 0.460364 1.452083 2.094727 8 1 0 1.483269 1.320138 0.000028 9 1 0 -1.483269 -1.320138 0.000028 10 1 0 1.244108 -1.025693 -1.454012 11 1 0 -0.460353 -1.452070 -2.094842 12 1 0 -1.244103 1.025701 1.453896 13 1 0 0.460353 1.452070 -2.094842 14 1 0 -1.244108 1.025693 -1.454012 15 1 0 1.244103 -1.025701 1.453896 16 1 0 -0.460364 -1.452083 2.094727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2055439 3.1850134 2.0710329 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5134875134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.09D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "PG_Trans_BOAT_1_OPFR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996836 0.000000 0.000000 -0.079491 Ang= -9.12 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554537041 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035064735 -0.033335748 0.009941464 2 6 0.019153835 0.042082599 -0.017541841 3 6 0.006461401 -0.037544682 -0.031390791 4 6 -0.006385967 0.037516529 0.031486026 5 6 -0.019186773 -0.042087401 0.017494261 6 6 -0.035005738 0.033383498 -0.009842509 7 1 0.002124558 0.012339105 -0.005320118 8 1 -0.018826068 0.004928416 0.012539951 9 1 0.018830441 -0.004927778 -0.012533634 10 1 0.009322649 0.004209997 -0.014092296 11 1 -0.002180404 -0.012382638 0.005271838 12 1 -0.009336538 -0.004214040 0.014079767 13 1 0.004516241 0.012723156 -0.001897638 14 1 -0.016028350 -0.005187552 0.004405675 15 1 0.016021275 0.005188539 -0.004423429 16 1 -0.004545297 -0.012692000 0.001823275 ------------------------------------------------------------------- Cartesian Forces: Max 0.042087401 RMS 0.019186813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022690027 RMS 0.007981122 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00418 0.00629 0.00936 0.01539 0.01551 Eigenvalues --- 0.01633 0.02113 0.02188 0.02205 0.02208 Eigenvalues --- 0.02741 0.02777 0.03001 0.03464 0.06422 Eigenvalues --- 0.06528 0.10074 0.10077 0.10309 0.11342 Eigenvalues --- 0.11863 0.12588 0.13540 0.13702 0.14884 Eigenvalues --- 0.14898 0.17624 0.21642 0.34395 0.34396 Eigenvalues --- 0.34396 0.34401 0.34416 0.34416 0.34416 Eigenvalues --- 0.34469 0.34562 0.34585 0.34992 0.36493 Eigenvalues --- 0.38291 0.382911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D25 D10 1 0.22810 0.22810 0.22200 0.22200 0.22172 D24 D15 D26 D11 D30 1 0.22172 0.21960 0.21960 0.21888 0.21888 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03625 -0.03625 0.00000 0.01633 2 R2 -0.65773 0.65773 -0.01720 0.00629 3 R3 0.00195 -0.00195 0.00000 0.00936 4 R4 0.00146 -0.00146 0.00000 0.01539 5 R5 -0.03625 0.03625 0.00864 0.01551 6 R6 0.00000 0.00000 -0.00008 0.00418 7 R7 0.65773 -0.65773 -0.00277 0.02113 8 R8 -0.00195 0.00195 0.00000 0.02188 9 R9 -0.00146 0.00146 0.00000 0.02205 10 R10 -0.03625 0.03625 -0.00005 0.02208 11 R11 -0.00146 0.00146 0.00000 0.02741 12 R12 -0.00195 0.00195 -0.00123 0.02777 13 R13 0.03625 -0.03625 0.00000 0.03001 14 R14 0.00000 0.00000 -0.00001 0.03464 15 R15 0.00146 -0.00146 -0.00063 0.06422 16 R16 0.00195 -0.00195 -0.01815 0.06528 17 A1 0.07817 -0.07817 0.00839 0.10074 18 A2 0.00886 -0.00886 0.00000 0.10077 19 A3 0.00235 -0.00235 0.00000 0.10309 20 A4 -0.01646 0.01646 0.00000 0.11342 21 A5 -0.00496 0.00496 0.00003 0.11863 22 A6 -0.01533 0.01533 0.00000 0.12588 23 A7 -0.00001 0.00001 -0.00346 0.13540 24 A8 0.01014 -0.01014 0.00000 0.13702 25 A9 -0.01013 0.01013 0.00000 0.14884 26 A10 -0.07817 0.07817 0.00000 0.14898 27 A11 -0.00885 0.00885 0.00001 0.17624 28 A12 -0.00234 0.00234 0.00414 0.21642 29 A13 0.01646 -0.01646 0.00000 0.34395 30 A14 0.00495 -0.00495 -0.00001 0.34396 31 A15 0.01532 -0.01532 0.00000 0.34396 32 A16 -0.07817 0.07817 -0.00546 0.34401 33 A17 0.00496 -0.00496 0.00000 0.34416 34 A18 0.01646 -0.01646 0.00000 0.34416 35 A19 -0.00235 0.00235 0.00003 0.34416 36 A20 -0.00886 0.00886 -0.00709 0.34469 37 A21 0.01533 -0.01533 0.00000 0.34562 38 A22 0.00001 -0.00001 -0.00453 0.34585 39 A23 -0.01014 0.01014 -0.02218 0.34992 40 A24 0.01013 -0.01013 0.00000 0.36493 41 A25 0.07817 -0.07817 0.00000 0.38291 42 A26 -0.00495 0.00495 -0.00001 0.38291 43 A27 -0.01646 0.01646 0.000001000.00000 44 A28 0.00234 -0.00234 0.000001000.00000 45 A29 0.00885 -0.00885 0.000001000.00000 46 A30 -0.01532 0.01532 0.000001000.00000 47 D1 0.07148 -0.07148 0.000001000.00000 48 D2 0.07359 -0.07359 0.000001000.00000 49 D3 0.05248 -0.05248 0.000001000.00000 50 D4 0.05459 -0.05459 0.000001000.00000 51 D5 -0.00806 0.00806 0.000001000.00000 52 D6 -0.00595 0.00595 0.000001000.00000 53 D7 0.00001 -0.00001 0.000001000.00000 54 D8 0.03666 -0.03666 0.000001000.00000 55 D9 0.07822 -0.07822 0.000001000.00000 56 D10 -0.07821 0.07821 0.000001000.00000 57 D11 -0.04156 0.04156 0.000001000.00000 58 D12 0.00001 -0.00001 0.000001000.00000 59 D13 -0.03666 0.03666 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.04156 -0.04156 0.000001000.00000 62 D16 0.07148 -0.07148 0.000001000.00000 63 D17 0.05249 -0.05249 0.000001000.00000 64 D18 -0.00806 0.00806 0.000001000.00000 65 D19 0.07358 -0.07358 0.000001000.00000 66 D20 0.05459 -0.05459 0.000001000.00000 67 D21 -0.00596 0.00596 0.000001000.00000 68 D22 -0.00001 0.00001 0.000001000.00000 69 D23 0.03666 -0.03666 0.000001000.00000 70 D24 0.07821 -0.07821 0.000001000.00000 71 D25 -0.07822 0.07822 0.000001000.00000 72 D26 -0.04156 0.04156 0.000001000.00000 73 D27 -0.00001 0.00001 0.000001000.00000 74 D28 -0.03666 0.03666 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.04156 -0.04156 0.000001000.00000 77 D31 -0.07148 0.07148 0.000001000.00000 78 D32 -0.07359 0.07359 0.000001000.00000 79 D33 0.00806 -0.00806 0.000001000.00000 80 D34 0.00595 -0.00595 0.000001000.00000 81 D35 -0.05248 0.05248 0.000001000.00000 82 D36 -0.05459 0.05459 0.000001000.00000 83 D37 -0.07148 0.07148 0.000001000.00000 84 D38 0.00806 -0.00806 0.000001000.00000 85 D39 -0.05249 0.05249 0.000001000.00000 86 D40 -0.07358 0.07358 0.000001000.00000 87 D41 0.00596 -0.00596 0.000001000.00000 88 D42 -0.05459 0.05459 0.000001000.00000 RFO step: Lambda0=1.633076484D-02 Lambda=-1.98542036D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.04102705 RMS(Int)= 0.00094932 Iteration 2 RMS(Cart)= 0.00087399 RMS(Int)= 0.00038248 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00038248 ClnCor: largest displacement from symmetrization is 1.18D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67114 -0.02035 0.00000 -0.02137 -0.02169 2.64945 R2 6.77590 -0.02269 0.00000 -0.19223 -0.19186 6.58404 R3 2.04722 -0.00697 0.00000 -0.00636 -0.00636 2.04085 R4 2.04283 -0.00971 0.00000 -0.00516 -0.00516 2.03767 R5 2.67118 -0.02033 0.00000 -0.02124 -0.02156 2.64962 R6 2.04896 -0.00598 0.00000 -0.00313 -0.00313 2.04583 R7 6.77590 -0.02269 0.00000 -0.19201 -0.19186 6.58404 R8 2.04745 -0.00705 0.00000 -0.00644 -0.00652 2.04093 R9 2.04283 -0.00971 0.00000 -0.00516 -0.00516 2.03767 R10 2.67114 -0.02035 0.00000 -0.02138 -0.02169 2.64945 R11 2.04283 -0.00971 0.00000 -0.00516 -0.00516 2.03767 R12 2.04722 -0.00697 0.00000 -0.00636 -0.00636 2.04085 R13 2.67118 -0.02033 0.00000 -0.02123 -0.02156 2.64962 R14 2.04896 -0.00598 0.00000 -0.00313 -0.00313 2.04583 R15 2.04283 -0.00971 0.00000 -0.00516 -0.00516 2.03767 R16 2.04745 -0.00705 0.00000 -0.00644 -0.00652 2.04093 A1 0.93796 0.00176 0.00000 -0.00156 -0.00178 0.93617 A2 1.98040 0.00806 0.00000 0.03101 0.03052 2.01093 A3 2.21332 -0.00602 0.00000 -0.02611 -0.02678 2.18653 A4 2.21094 0.00529 0.00000 0.03642 0.03615 2.24709 A5 1.65621 -0.00086 0.00000 0.01196 0.01203 1.66824 A6 2.08669 -0.00268 0.00000 -0.01005 -0.01122 2.07547 A7 2.20969 0.00624 0.00000 -0.00569 -0.00610 2.20359 A8 2.00033 -0.00171 0.00000 0.00507 0.00521 2.00555 A9 2.00034 -0.00172 0.00000 0.00502 0.00516 2.00550 A10 0.93805 0.00179 0.00000 -0.00123 -0.00146 0.93660 A11 1.98044 0.00804 0.00000 0.03099 0.03048 2.01092 A12 2.21346 -0.00602 0.00000 -0.02609 -0.02681 2.18665 A13 2.21108 0.00527 0.00000 0.03641 0.03608 2.24716 A14 1.65638 -0.00088 0.00000 0.01200 0.01203 1.66841 A15 2.08648 -0.00266 0.00000 -0.01011 -0.01122 2.07526 A16 0.93796 0.00176 0.00000 -0.00159 -0.00178 0.93617 A17 1.65621 -0.00086 0.00000 0.01196 0.01203 1.66824 A18 2.21094 0.00529 0.00000 0.03642 0.03615 2.24709 A19 2.21332 -0.00602 0.00000 -0.02611 -0.02678 2.18653 A20 1.98040 0.00806 0.00000 0.03101 0.03052 2.01093 A21 2.08669 -0.00268 0.00000 -0.01005 -0.01122 2.07547 A22 2.20969 0.00624 0.00000 -0.00569 -0.00610 2.20359 A23 2.00033 -0.00171 0.00000 0.00506 0.00521 2.00555 A24 2.00034 -0.00172 0.00000 0.00502 0.00516 2.00550 A25 0.93805 0.00179 0.00000 -0.00121 -0.00146 0.93660 A26 1.65638 -0.00088 0.00000 0.01200 0.01203 1.66841 A27 2.21108 0.00527 0.00000 0.03640 0.03608 2.24716 A28 2.21346 -0.00602 0.00000 -0.02609 -0.02681 2.18665 A29 1.98044 0.00804 0.00000 0.03099 0.03048 2.01092 A30 2.08648 -0.00266 0.00000 -0.01011 -0.01122 2.07526 D1 1.06339 0.00185 0.00000 -0.03891 -0.03937 1.02403 D2 -1.65281 -0.00531 0.00000 -0.05267 -0.05298 -1.70579 D3 -3.13792 0.00376 0.00000 -0.01230 -0.01247 3.13280 D4 0.42907 -0.00340 0.00000 -0.02606 -0.02608 0.40298 D5 -0.07744 -0.00564 0.00000 -0.08744 -0.08722 -0.16466 D6 -2.79364 -0.01280 0.00000 -0.10119 -0.10083 -2.89447 D7 3.14156 0.00000 0.00000 -0.00017 -0.00016 3.14140 D8 0.81888 0.00842 0.00000 0.04581 0.04612 0.86500 D9 -1.50120 0.00908 0.00000 0.01819 0.01811 -1.48309 D10 1.50116 -0.00908 0.00000 -0.01830 -0.01820 1.48295 D11 -0.82152 -0.00065 0.00000 0.02768 0.02808 -0.79345 D12 3.14159 0.00000 0.00000 0.00006 0.00007 -3.14153 D13 -0.81891 -0.00842 0.00000 -0.04596 -0.04626 -0.86517 D14 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 0.82152 0.00066 0.00000 -0.02760 -0.02799 0.79353 D16 -1.06346 -0.00187 0.00000 0.03864 0.03909 -1.02437 D17 3.13770 -0.00377 0.00000 0.01200 0.01221 -3.13328 D18 0.07763 0.00564 0.00000 0.08758 0.08730 0.16493 D19 1.65273 0.00529 0.00000 0.05241 0.05272 1.70546 D20 -0.42929 0.00339 0.00000 0.02577 0.02584 -0.40345 D21 2.79382 0.01280 0.00000 0.10135 0.10093 2.89475 D22 3.14156 0.00000 0.00000 -0.00017 -0.00016 3.14140 D23 -0.81891 -0.00842 0.00000 -0.04595 -0.04626 -0.86517 D24 1.50116 -0.00908 0.00000 -0.01827 -0.01820 1.48295 D25 -1.50120 0.00908 0.00000 0.01816 0.01811 -1.48309 D26 0.82152 0.00066 0.00000 -0.02761 -0.02799 0.79353 D27 3.14159 0.00000 0.00000 0.00006 0.00007 -3.14153 D28 0.81888 0.00842 0.00000 0.04580 0.04612 0.86500 D29 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D30 -0.82152 -0.00065 0.00000 0.02770 0.02808 -0.79345 D31 1.06339 0.00185 0.00000 -0.03894 -0.03937 1.02403 D32 -1.65281 -0.00531 0.00000 -0.05269 -0.05298 -1.70579 D33 -0.07744 -0.00564 0.00000 -0.08743 -0.08722 -0.16466 D34 -2.79364 -0.01280 0.00000 -0.10119 -0.10083 -2.89447 D35 -3.13792 0.00376 0.00000 -0.01232 -0.01247 3.13280 D36 0.42907 -0.00340 0.00000 -0.02608 -0.02608 0.40298 D37 -1.06346 -0.00187 0.00000 0.03862 0.03909 -1.02437 D38 0.07763 0.00564 0.00000 0.08758 0.08730 0.16493 D39 3.13770 -0.00377 0.00000 0.01199 0.01221 -3.13328 D40 1.65273 0.00529 0.00000 0.05239 0.05272 1.70546 D41 2.79382 0.01280 0.00000 0.10135 0.10093 2.89475 D42 -0.42929 0.00339 0.00000 0.02575 0.02584 -0.40345 Item Value Threshold Converged? Maximum Force 0.022690 0.000450 NO RMS Force 0.007981 0.000300 NO Maximum Displacement 0.104634 0.001800 NO RMS Displacement 0.041099 0.001200 NO Predicted change in Energy=-2.195201D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.104901 0.072020 -0.550416 2 6 0 -1.555374 -0.413638 0.644508 3 6 0 -0.685519 0.278774 1.498825 4 6 0 -0.132384 -0.448169 -1.863422 5 6 0 0.736933 0.244328 -1.008775 6 6 0 1.285954 -0.241241 0.186524 7 1 0 -2.749329 -0.618212 -1.074469 8 1 0 -1.502288 -1.492537 0.716600 9 1 0 0.683811 1.323222 -1.080919 10 1 0 1.224867 -1.261239 0.530881 11 1 0 1.930452 0.448945 0.710635 12 1 0 -2.043623 1.092012 -0.894755 13 1 0 -0.363323 -0.270488 2.371137 14 1 0 -0.439323 1.325758 1.421866 15 1 0 -0.378633 -1.495126 -1.786279 16 1 0 -0.454556 0.101153 -2.735656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402030 0.000000 3 C 2.501356 1.402120 0.000000 4 C 2.425985 2.883714 3.484123 0.000000 5 C 2.883714 2.901885 2.883160 1.402030 0.000000 6 C 3.484123 2.883160 2.424718 2.501356 1.402120 7 H 1.079973 2.102918 3.418442 2.738569 3.591980 8 H 2.101502 1.082608 2.101555 3.102234 3.317790 9 H 3.102234 3.317790 3.101776 2.101502 1.082608 10 H 3.746217 2.908794 2.637827 2.869826 2.208020 11 H 4.244573 3.591574 2.737427 3.418461 2.103027 12 H 1.078289 2.207872 2.869674 2.638808 2.909134 13 H 3.418461 2.103027 1.080013 4.244573 3.591574 14 H 2.869826 2.208020 1.078290 3.746217 2.908794 15 H 2.638808 2.909134 3.746039 1.078289 2.207872 16 H 2.738569 3.591980 4.244493 1.079973 2.102918 6 7 8 9 10 6 C 0.000000 7 H 4.244493 0.000000 8 H 3.101776 2.351061 0.000000 9 H 2.101555 3.944066 3.992318 0.000000 10 H 1.078290 4.334152 2.743240 3.093555 0.000000 11 H 1.080013 5.121111 3.943741 2.351200 1.858734 12 H 3.746039 1.858813 3.093445 2.743540 4.272383 13 H 2.737427 4.205490 2.351200 3.943741 2.624973 14 H 2.637827 3.917504 3.093555 2.743240 3.202489 15 H 2.869674 2.625995 2.743540 3.093445 2.827569 16 H 3.418442 2.922843 3.944066 2.351061 3.917504 11 12 13 14 15 11 H 0.000000 12 H 4.334061 0.000000 13 H 2.921688 3.917380 0.000000 14 H 2.624973 2.827569 1.858734 0.000000 15 H 3.917380 3.203168 4.334061 4.272383 0.000000 16 H 4.205490 2.625995 5.121111 4.334152 1.858813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096126 1.209178 1.250681 2 6 0 0.520694 1.354294 0.000017 3 6 0 -0.096126 1.208542 -1.250674 4 6 0 0.096126 -1.209178 1.250681 5 6 0 -0.520694 -1.354294 0.000017 6 6 0 0.096126 -1.208542 -1.250674 7 1 0 0.551656 1.353303 2.102707 8 1 0 1.592719 1.203286 0.000049 9 1 0 -1.592719 -1.203286 0.000049 10 1 0 1.157133 -1.106809 -1.413842 11 1 0 -0.551607 -1.352699 -2.102783 12 1 0 -1.157137 1.107297 1.413727 13 1 0 0.551607 1.352699 -2.102783 14 1 0 -1.157133 1.106809 -1.413842 15 1 0 1.157137 -1.107297 1.413727 16 1 0 -0.551656 -1.353303 2.102707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2780367 3.4126461 2.1794484 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1135716295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "PG_Trans_BOAT_1_OPFR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 0.000000 0.000000 0.041870 Ang= 4.80 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.576090079 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030835710 -0.025481407 0.005672548 2 6 0.011582757 0.028695936 -0.011064473 3 6 0.008331346 -0.028763144 -0.027112982 4 6 -0.008109849 0.028794376 0.027155758 5 6 -0.011722387 -0.028716291 0.010862774 6 6 -0.030871976 0.025477178 -0.005447753 7 1 0.001099978 0.009428736 -0.003862045 8 1 -0.015801214 0.004291209 0.010512402 9 1 0.015807579 -0.004290281 -0.010503206 10 1 0.008340605 0.003100766 -0.010968431 11 1 -0.001104872 -0.009442085 0.003831643 12 1 -0.008333640 -0.003110182 0.010943794 13 1 0.003069912 0.009728548 -0.000993074 14 1 -0.012878444 -0.003762291 0.004413364 15 1 0.012852175 0.003768893 -0.004416611 16 1 -0.003097681 -0.009719961 0.000976293 ------------------------------------------------------------------- Cartesian Forces: Max 0.030871976 RMS 0.014904230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017780591 RMS 0.006075597 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 --- 0.00424 0.00828 0.00921 0.01484 0.01538 Eigenvalues --- 0.01602 0.02159 0.02159 0.02166 0.02178 Eigenvalues --- 0.02635 0.02708 0.02985 0.03440 0.06233 Eigenvalues --- 0.06832 0.09808 0.09979 0.10077 0.11554 Eigenvalues --- 0.11749 0.12504 0.13461 0.13662 0.14926 Eigenvalues --- 0.14940 0.17662 0.21638 0.34395 0.34396 Eigenvalues --- 0.34396 0.34406 0.34416 0.34416 0.34416 Eigenvalues --- 0.34466 0.34562 0.34579 0.34888 0.36465 Eigenvalues --- 0.38291 0.382911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D25 D10 1 0.22972 0.22972 0.22148 0.22148 0.22134 D24 D15 D26 D11 D30 1 0.22134 0.21997 0.21997 0.21951 0.21951 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03517 -0.03517 0.00000 0.01602 2 R2 -0.65750 0.65750 -0.01499 0.00828 3 R3 0.00195 -0.00195 0.00000 0.00921 4 R4 0.00146 -0.00146 0.00516 0.01484 5 R5 -0.03514 0.03514 0.00000 0.01538 6 R6 0.00000 0.00000 -0.00004 0.00424 7 R7 0.65750 -0.65750 -0.00299 0.02159 8 R8 -0.00195 0.00195 0.00000 0.02159 9 R9 -0.00146 0.00146 0.00000 0.02166 10 R10 -0.03517 0.03517 -0.00039 0.02178 11 R11 -0.00146 0.00146 0.00000 0.02635 12 R12 -0.00195 0.00195 -0.00065 0.02708 13 R13 0.03514 -0.03514 0.00000 0.02985 14 R14 0.00000 0.00000 0.00002 0.03440 15 R15 0.00146 -0.00146 -0.00022 0.06233 16 R16 0.00195 -0.00195 -0.01459 0.06832 17 A1 0.07707 -0.07707 0.00571 0.09808 18 A2 0.00790 -0.00790 0.00000 0.09979 19 A3 -0.00041 0.00041 0.00000 0.10077 20 A4 -0.01692 0.01692 0.00000 0.11554 21 A5 -0.00219 0.00219 0.00002 0.11749 22 A6 -0.01543 0.01543 0.00000 0.12504 23 A7 -0.00002 0.00002 -0.00251 0.13461 24 A8 0.00964 -0.00964 0.00000 0.13662 25 A9 -0.00962 0.00962 0.00000 0.14926 26 A10 -0.07707 0.07707 0.00000 0.14940 27 A11 -0.00789 0.00789 -0.00003 0.17662 28 A12 0.00044 -0.00044 0.00198 0.21638 29 A13 0.01693 -0.01693 0.00000 0.34395 30 A14 0.00218 -0.00218 -0.00001 0.34396 31 A15 0.01543 -0.01543 0.00000 0.34396 32 A16 -0.07707 0.07707 -0.00317 0.34406 33 A17 0.00219 -0.00219 0.00000 0.34416 34 A18 0.01692 -0.01692 0.00000 0.34416 35 A19 0.00041 -0.00041 -0.00002 0.34416 36 A20 -0.00790 0.00790 -0.00436 0.34466 37 A21 0.01543 -0.01543 0.00000 0.34562 38 A22 0.00002 -0.00002 -0.00200 0.34579 39 A23 -0.00964 0.00964 -0.01620 0.34888 40 A24 0.00962 -0.00962 0.00000 0.36465 41 A25 0.07707 -0.07707 0.00000 0.38291 42 A26 -0.00218 0.00218 0.00002 0.38291 43 A27 -0.01693 0.01693 0.000001000.00000 44 A28 -0.00044 0.00044 0.000001000.00000 45 A29 0.00789 -0.00789 0.000001000.00000 46 A30 -0.01543 0.01543 0.000001000.00000 47 D1 0.07092 -0.07092 0.000001000.00000 48 D2 0.07288 -0.07288 0.000001000.00000 49 D3 0.05368 -0.05368 0.000001000.00000 50 D4 0.05563 -0.05563 0.000001000.00000 51 D5 -0.00752 0.00752 0.000001000.00000 52 D6 -0.00557 0.00557 0.000001000.00000 53 D7 0.00003 -0.00003 0.000001000.00000 54 D8 0.03707 -0.03707 0.000001000.00000 55 D9 0.07985 -0.07985 0.000001000.00000 56 D10 -0.07982 0.07982 0.000001000.00000 57 D11 -0.04278 0.04278 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.03705 0.03705 0.000001000.00000 60 D14 -0.00001 0.00001 0.000001000.00000 61 D15 0.04277 -0.04277 0.000001000.00000 62 D16 0.07090 -0.07090 0.000001000.00000 63 D17 0.05369 -0.05369 0.000001000.00000 64 D18 -0.00752 0.00752 0.000001000.00000 65 D19 0.07286 -0.07286 0.000001000.00000 66 D20 0.05565 -0.05565 0.000001000.00000 67 D21 -0.00557 0.00557 0.000001000.00000 68 D22 -0.00003 0.00003 0.000001000.00000 69 D23 0.03705 -0.03705 0.000001000.00000 70 D24 0.07982 -0.07982 0.000001000.00000 71 D25 -0.07985 0.07985 0.000001000.00000 72 D26 -0.04277 0.04277 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.03707 0.03707 0.000001000.00000 75 D29 0.00001 -0.00001 0.000001000.00000 76 D30 0.04278 -0.04278 0.000001000.00000 77 D31 -0.07092 0.07092 0.000001000.00000 78 D32 -0.07288 0.07288 0.000001000.00000 79 D33 0.00752 -0.00752 0.000001000.00000 80 D34 0.00557 -0.00557 0.000001000.00000 81 D35 -0.05368 0.05368 0.000001000.00000 82 D36 -0.05563 0.05563 0.000001000.00000 83 D37 -0.07090 0.07090 0.000001000.00000 84 D38 0.00752 -0.00752 0.000001000.00000 85 D39 -0.05369 0.05369 0.000001000.00000 86 D40 -0.07286 0.07286 0.000001000.00000 87 D41 0.00557 -0.00557 0.000001000.00000 88 D42 -0.05565 0.05565 0.000001000.00000 RFO step: Lambda0=1.602069875D-02 Lambda=-1.46781189D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.03873188 RMS(Int)= 0.00141285 Iteration 2 RMS(Cart)= 0.00152097 RMS(Int)= 0.00060356 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00060356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060356 ClnCor: largest displacement from symmetrization is 5.20D-05 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 -0.01432 0.00000 -0.01704 -0.01722 2.63223 R2 6.58404 -0.01778 0.00000 -0.18623 -0.18612 6.39792 R3 2.04085 -0.00481 0.00000 -0.00500 -0.00500 2.03585 R4 2.03767 -0.00691 0.00000 -0.00391 -0.00391 2.03377 R5 2.64962 -0.01417 0.00000 -0.01645 -0.01664 2.63299 R6 2.04583 -0.00435 0.00000 -0.00275 -0.00275 2.04308 R7 6.58404 -0.01778 0.00000 -0.18632 -0.18612 6.39792 R8 2.04093 -0.00483 0.00000 -0.00501 -0.00498 2.03595 R9 2.03767 -0.00691 0.00000 -0.00390 -0.00390 2.03378 R10 2.64945 -0.01432 0.00000 -0.01703 -0.01722 2.63223 R11 2.03767 -0.00691 0.00000 -0.00391 -0.00391 2.03377 R12 2.04085 -0.00481 0.00000 -0.00500 -0.00500 2.03585 R13 2.64962 -0.01417 0.00000 -0.01645 -0.01664 2.63299 R14 2.04583 -0.00435 0.00000 -0.00275 -0.00275 2.04308 R15 2.03767 -0.00691 0.00000 -0.00390 -0.00390 2.03378 R16 2.04093 -0.00483 0.00000 -0.00501 -0.00498 2.03595 A1 0.93617 0.00214 0.00000 0.01105 0.01091 0.94708 A2 2.01093 0.00586 0.00000 0.02723 0.02598 2.03691 A3 2.18653 -0.00474 0.00000 -0.02695 -0.02816 2.15837 A4 2.24709 0.00485 0.00000 0.04909 0.04853 2.29562 A5 1.66824 -0.00108 0.00000 0.00849 0.00860 1.67683 A6 2.07547 -0.00223 0.00000 -0.01361 -0.01537 2.06009 A7 2.20359 0.00290 0.00000 -0.01265 -0.01290 2.19069 A8 2.00555 -0.00054 0.00000 0.00700 0.00712 2.01266 A9 2.00550 -0.00055 0.00000 0.00693 0.00704 2.01255 A10 0.93660 0.00225 0.00000 0.01231 0.01215 0.94875 A11 2.01092 0.00580 0.00000 0.02709 0.02579 2.03671 A12 2.18665 -0.00473 0.00000 -0.02712 -0.02838 2.15826 A13 2.24716 0.00481 0.00000 0.04904 0.04848 2.29564 A14 1.66841 -0.00109 0.00000 0.00860 0.00878 1.67720 A15 2.07526 -0.00220 0.00000 -0.01360 -0.01543 2.05983 A16 0.93617 0.00214 0.00000 0.01106 0.01091 0.94708 A17 1.66824 -0.00108 0.00000 0.00849 0.00860 1.67683 A18 2.24709 0.00485 0.00000 0.04908 0.04853 2.29562 A19 2.18653 -0.00474 0.00000 -0.02695 -0.02816 2.15837 A20 2.01093 0.00586 0.00000 0.02723 0.02598 2.03691 A21 2.07547 -0.00223 0.00000 -0.01361 -0.01537 2.06009 A22 2.20359 0.00290 0.00000 -0.01265 -0.01290 2.19069 A23 2.00555 -0.00054 0.00000 0.00701 0.00712 2.01266 A24 2.00550 -0.00055 0.00000 0.00693 0.00704 2.01255 A25 0.93660 0.00225 0.00000 0.01230 0.01215 0.94875 A26 1.66841 -0.00109 0.00000 0.00860 0.00878 1.67720 A27 2.24716 0.00481 0.00000 0.04904 0.04848 2.29564 A28 2.18665 -0.00473 0.00000 -0.02712 -0.02838 2.15826 A29 2.01092 0.00580 0.00000 0.02709 0.02579 2.03671 A30 2.07526 -0.00220 0.00000 -0.01360 -0.01543 2.05983 D1 1.02403 -0.00013 0.00000 -0.06343 -0.06399 0.96004 D2 -1.70579 -0.00510 0.00000 -0.06928 -0.06976 -1.77555 D3 3.13280 0.00278 0.00000 -0.01673 -0.01679 3.11601 D4 0.40298 -0.00220 0.00000 -0.02258 -0.02255 0.38043 D5 -0.16466 -0.00575 0.00000 -0.11802 -0.11765 -0.28230 D6 -2.89447 -0.01073 0.00000 -0.12387 -0.12342 -3.01789 D7 3.14140 -0.00001 0.00000 -0.00057 -0.00058 3.14082 D8 0.86500 0.00647 0.00000 0.04942 0.04984 0.91484 D9 -1.48309 0.00683 0.00000 0.01496 0.01509 -1.46800 D10 1.48295 -0.00683 0.00000 -0.01532 -0.01545 1.46751 D11 -0.79345 -0.00034 0.00000 0.03468 0.03498 -0.75847 D12 -3.14153 0.00002 0.00000 0.00021 0.00022 -3.14131 D13 -0.86517 -0.00648 0.00000 -0.04965 -0.05008 -0.91525 D14 -3.14158 0.00001 0.00000 0.00034 0.00034 -3.14123 D15 0.79353 0.00037 0.00000 -0.03412 -0.03441 0.75911 D16 -1.02437 0.00008 0.00000 0.06242 0.06299 -0.96138 D17 -3.13328 -0.00283 0.00000 0.01556 0.01558 -3.11770 D18 0.16493 0.00576 0.00000 0.11866 0.11829 0.28321 D19 1.70546 0.00505 0.00000 0.06829 0.06877 1.77423 D20 -0.40345 0.00215 0.00000 0.02142 0.02136 -0.38209 D21 2.89475 0.01074 0.00000 0.12452 0.12407 3.01882 D22 3.14140 -0.00001 0.00000 -0.00057 -0.00058 3.14082 D23 -0.86517 -0.00648 0.00000 -0.04966 -0.05008 -0.91525 D24 1.48295 -0.00683 0.00000 -0.01533 -0.01545 1.46751 D25 -1.48309 0.00683 0.00000 0.01497 0.01509 -1.46800 D26 0.79353 0.00037 0.00000 -0.03411 -0.03441 0.75911 D27 -3.14153 0.00002 0.00000 0.00021 0.00022 -3.14131 D28 0.86500 0.00647 0.00000 0.04943 0.04984 0.91484 D29 -3.14158 0.00001 0.00000 0.00034 0.00034 -3.14123 D30 -0.79345 -0.00034 0.00000 0.03467 0.03498 -0.75847 D31 1.02403 -0.00013 0.00000 -0.06342 -0.06399 0.96004 D32 -1.70579 -0.00510 0.00000 -0.06927 -0.06976 -1.77555 D33 -0.16466 -0.00575 0.00000 -0.11802 -0.11765 -0.28230 D34 -2.89447 -0.01073 0.00000 -0.12387 -0.12342 -3.01789 D35 3.13280 0.00278 0.00000 -0.01673 -0.01679 3.11601 D36 0.40298 -0.00220 0.00000 -0.02257 -0.02255 0.38043 D37 -1.02437 0.00008 0.00000 0.06243 0.06299 -0.96138 D38 0.16493 0.00576 0.00000 0.11866 0.11829 0.28321 D39 -3.13328 -0.00283 0.00000 0.01557 0.01558 -3.11770 D40 1.70546 0.00505 0.00000 0.06830 0.06877 1.77423 D41 2.89475 0.01074 0.00000 0.12452 0.12407 3.01882 D42 -0.40345 0.00215 0.00000 0.02143 0.02136 -0.38209 Item Value Threshold Converged? Maximum Force 0.017781 0.000450 NO RMS Force 0.006076 0.000300 NO Maximum Displacement 0.102146 0.001800 NO RMS Displacement 0.038706 0.001200 NO Predicted change in Energy=-1.923489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052377 0.050220 -0.569823 2 6 0 -1.537433 -0.426595 0.633378 3 6 0 -0.645157 0.254736 1.458582 4 6 0 -0.171194 -0.424369 -1.824204 5 6 0 0.718976 0.257283 -0.997669 6 6 0 1.231901 -0.219199 0.206990 7 1 0 -2.715559 -0.607215 -1.107037 8 1 0 -1.539576 -1.502143 0.743295 9 1 0 0.721018 1.332816 -1.107732 10 1 0 1.194706 -1.253008 0.503843 11 1 0 1.895078 0.438150 0.744423 12 1 0 -2.014719 1.083926 -0.866959 13 1 0 -0.320317 -0.258580 2.348374 14 1 0 -0.452932 1.311145 1.385674 15 1 0 -0.363856 -1.480672 -1.750978 16 1 0 -0.495837 0.089061 -2.713938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392915 0.000000 3 C 2.477200 1.393316 0.000000 4 C 2.310316 2.811819 3.385632 0.000000 5 C 2.811819 2.866948 2.809632 1.392915 0.000000 6 C 3.385632 2.809632 2.305308 2.477200 1.393316 7 H 1.077326 2.109419 3.407627 2.649822 3.543353 8 H 2.096920 1.081151 2.097199 3.102599 3.350760 9 H 3.102599 3.350760 3.100750 2.096920 1.081151 10 H 3.659878 2.857328 2.563184 2.823495 2.182163 11 H 4.178532 3.541504 2.645082 3.407530 2.109695 12 H 1.076223 2.181854 2.823366 2.567072 2.858936 13 H 3.407530 2.109695 1.077379 4.178532 3.541504 14 H 2.823495 2.182163 1.076228 3.659878 2.857328 15 H 2.567072 2.858936 3.659514 1.076223 2.181854 16 H 2.649822 3.543353 4.178476 1.077326 2.109419 6 7 8 9 10 6 C 0.000000 7 H 4.178476 0.000000 8 H 3.100750 2.368029 0.000000 9 H 2.097199 3.946363 4.071066 0.000000 10 H 1.076228 4.278102 2.756030 3.083510 0.000000 11 H 1.077379 5.077270 3.944818 2.368400 1.846189 12 H 3.659514 1.846286 3.083250 2.757567 4.200091 13 H 2.645082 4.218839 2.368400 3.944818 2.585822 14 H 2.563184 3.874687 3.083510 2.756030 3.172888 15 H 2.823366 2.589998 2.757567 3.083250 2.750484 16 H 3.407627 2.827384 3.946363 2.368029 3.874687 11 12 13 14 15 11 H 0.000000 12 H 4.277861 0.000000 13 H 2.822422 3.874492 0.000000 14 H 2.585822 2.750484 1.846189 0.000000 15 H 3.874492 3.175531 4.277861 4.200091 0.000000 16 H 4.218839 2.589998 5.077270 4.278102 1.846286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088194 1.151786 1.238592 2 6 0 0.522238 1.334959 0.000031 3 6 0 -0.088194 1.149275 -1.238606 4 6 0 0.088194 -1.151786 1.238592 5 6 0 -0.522238 -1.334959 0.000031 6 6 0 0.088194 -1.149275 -1.238606 7 1 0 0.525533 1.312379 2.109327 8 1 0 1.600615 1.257548 0.000120 9 1 0 -1.600615 -1.257548 0.000120 10 1 0 1.153987 -1.088631 -1.375260 11 1 0 -0.525416 -1.309754 -2.109511 12 1 0 -1.153953 1.090592 1.375224 13 1 0 0.525416 1.309754 -2.109511 14 1 0 -1.153987 1.088631 -1.375260 15 1 0 1.153953 -1.090592 1.375224 16 1 0 -0.525533 -1.312379 2.109327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3572226 3.6156103 2.2745231 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2837811147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.61D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "PG_Trans_BOAT_1_OPFR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000165 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.594911016 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024185555 -0.017053041 0.002722612 2 6 0.006048251 0.015471814 -0.006370966 3 6 0.008632620 -0.019316696 -0.021123733 4 6 -0.007690688 0.019457657 0.021104804 5 6 -0.006627000 -0.015556184 0.005534942 6 6 -0.024525712 0.016999806 -0.001834398 7 1 0.000334932 0.006597546 -0.002774815 8 1 -0.012136617 0.003794651 0.008040963 9 1 0.012157223 -0.003791647 -0.008011198 10 1 0.006738969 0.002188809 -0.007726975 11 1 -0.000273002 -0.006647359 0.002697620 12 1 -0.006641553 -0.002220321 0.007655132 13 1 0.001981375 0.006896405 -0.000229815 14 1 -0.009379846 -0.002573795 0.003912136 15 1 0.009275378 0.002604279 -0.003850479 16 1 -0.002079884 -0.006851924 0.000254170 ------------------------------------------------------------------- Cartesian Forces: Max 0.024525712 RMS 0.010488805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013016800 RMS 0.004235744 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 --- 0.00430 0.00899 0.01076 0.01439 0.01507 Eigenvalues --- 0.01542 0.02134 0.02143 0.02149 0.02179 Eigenvalues --- 0.02529 0.02662 0.03035 0.03445 0.06045 Eigenvalues --- 0.06768 0.09446 0.09677 0.09746 0.11551 Eigenvalues --- 0.12054 0.12350 0.13304 0.13648 0.14927 Eigenvalues --- 0.14937 0.17758 0.21538 0.34396 0.34396 Eigenvalues --- 0.34396 0.34411 0.34416 0.34416 0.34416 Eigenvalues --- 0.34462 0.34562 0.34579 0.34989 0.36619 Eigenvalues --- 0.38291 0.382931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D9 D25 D15 1 0.23268 0.23268 0.22144 0.22144 0.22113 D26 D10 D24 D11 D30 1 0.22113 0.22111 0.22111 0.22015 0.22015 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9969 Tangent TS vect // Eig F Eigenval 1 R1 0.03376 -0.00546 0.00000 0.01439 2 R2 -0.65767 0.65965 0.00000 0.00899 3 R3 0.00195 0.00000 -0.02305 0.01076 4 R4 0.00146 0.00000 -0.00016 0.00430 5 R5 -0.03365 0.00549 0.01018 0.01507 6 R6 0.00000 0.00000 0.00000 0.01542 7 R7 0.65767 -0.65965 0.00000 0.02134 8 R8 -0.00195 0.00000 0.00000 0.02143 9 R9 -0.00146 0.00000 0.00047 0.02149 10 R10 -0.03376 0.00546 0.00473 0.02179 11 R11 -0.00146 0.00000 0.00000 0.02529 12 R12 -0.00195 0.00000 0.00099 0.02662 13 R13 0.03365 -0.00549 0.00000 0.03035 14 R14 0.00000 0.00000 0.00017 0.03445 15 R15 0.00146 0.00000 -0.00074 0.06045 16 R16 0.00195 0.00000 -0.02117 0.06768 17 A1 0.07619 -0.07961 0.00704 0.09446 18 A2 0.00629 -0.00381 0.00000 0.09677 19 A3 -0.00390 0.00962 0.00000 0.09746 20 A4 -0.01649 0.00857 0.00000 0.11551 21 A5 0.00011 0.00289 0.00000 0.12054 22 A6 -0.01565 0.01109 0.00000 0.12350 23 A7 -0.00008 0.00003 -0.00354 0.13304 24 A8 0.00989 -0.00001 0.00000 0.13648 25 A9 -0.00981 0.00001 0.00000 0.14927 26 A10 -0.07617 0.07955 -0.00003 0.14937 27 A11 -0.00627 0.00369 -0.00034 0.17758 28 A12 0.00397 -0.00948 0.00014 0.21538 29 A13 0.01650 -0.00856 0.00000 0.34396 30 A14 -0.00018 -0.00304 0.00004 0.34396 31 A15 0.01569 -0.01115 0.00000 0.34396 32 A16 -0.07619 0.07961 -0.00277 0.34411 33 A17 -0.00011 -0.00289 0.00000 0.34416 34 A18 0.01649 -0.00857 -0.00004 0.34416 35 A19 0.00390 -0.00962 0.00000 0.34416 36 A20 -0.00629 0.00381 -0.00584 0.34462 37 A21 0.01565 -0.01109 0.00000 0.34562 38 A22 0.00008 -0.00003 -0.00355 0.34579 39 A23 -0.00989 0.00001 -0.01884 0.34989 40 A24 0.00981 -0.00001 0.00000 0.36619 41 A25 0.07617 -0.07955 0.00000 0.38291 42 A26 0.00018 0.00304 0.00037 0.38293 43 A27 -0.01650 0.00856 0.000001000.00000 44 A28 -0.00397 0.00948 0.000001000.00000 45 A29 0.00627 -0.00369 0.000001000.00000 46 A30 -0.01569 0.01115 0.000001000.00000 47 D1 0.06882 -0.06571 0.000001000.00000 48 D2 0.07082 -0.06580 0.000001000.00000 49 D3 0.05472 -0.06317 0.000001000.00000 50 D4 0.05672 -0.06326 0.000001000.00000 51 D5 -0.00750 0.01484 0.000001000.00000 52 D6 -0.00550 0.01475 0.000001000.00000 53 D7 0.00011 -0.00022 0.000001000.00000 54 D8 0.03713 -0.04315 0.000001000.00000 55 D9 0.08190 -0.07596 0.000001000.00000 56 D10 -0.08180 0.07582 0.000001000.00000 57 D11 -0.04478 0.03289 0.000001000.00000 58 D12 -0.00001 0.00008 0.000001000.00000 59 D13 -0.03704 0.04334 0.000001000.00000 60 D14 -0.00002 0.00041 0.000001000.00000 61 D15 0.04475 -0.03240 0.000001000.00000 62 D16 0.06873 -0.06573 0.000001000.00000 63 D17 0.05475 -0.06337 0.000001000.00000 64 D18 -0.00748 0.01408 0.000001000.00000 65 D19 0.07074 -0.06565 0.000001000.00000 66 D20 0.05676 -0.06329 0.000001000.00000 67 D21 -0.00547 0.01416 0.000001000.00000 68 D22 -0.00011 0.00022 0.000001000.00000 69 D23 0.03704 -0.04334 0.000001000.00000 70 D24 0.08180 -0.07582 0.000001000.00000 71 D25 -0.08190 0.07596 0.000001000.00000 72 D26 -0.04475 0.03240 0.000001000.00000 73 D27 0.00001 -0.00008 0.000001000.00000 74 D28 -0.03713 0.04315 0.000001000.00000 75 D29 0.00002 -0.00041 0.000001000.00000 76 D30 0.04478 -0.03289 0.000001000.00000 77 D31 -0.06882 0.06571 0.000001000.00000 78 D32 -0.07082 0.06580 0.000001000.00000 79 D33 0.00750 -0.01484 0.000001000.00000 80 D34 0.00550 -0.01475 0.000001000.00000 81 D35 -0.05472 0.06317 0.000001000.00000 82 D36 -0.05672 0.06326 0.000001000.00000 83 D37 -0.06873 0.06573 0.000001000.00000 84 D38 0.00748 -0.01408 0.000001000.00000 85 D39 -0.05475 0.06337 0.000001000.00000 86 D40 -0.07074 0.06565 0.000001000.00000 87 D41 0.00547 -0.01416 0.000001000.00000 88 D42 -0.05676 0.06329 0.000001000.00000 RFO step: Lambda0=1.439352857D-02 Lambda=-2.45991894D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.04026089 RMS(Int)= 0.00166185 Iteration 2 RMS(Cart)= 0.00192214 RMS(Int)= 0.00063189 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00063189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063189 ClnCor: largest displacement from symmetrization is 9.02D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 -0.00832 0.00000 -0.01593 -0.01576 2.61647 R2 6.39792 -0.01302 0.00000 -0.17784 -0.17797 6.21995 R3 2.03585 -0.00285 0.00000 -0.00462 -0.00462 2.03123 R4 2.03377 -0.00448 0.00000 -0.00528 -0.00528 2.02849 R5 2.63299 -0.00770 0.00000 -0.01320 -0.01303 2.61996 R6 2.04308 -0.00293 0.00000 -0.00410 -0.00410 2.03898 R7 6.39792 -0.01302 0.00000 -0.17782 -0.17797 6.21995 R8 2.03595 -0.00288 0.00000 -0.00467 -0.00467 2.03128 R9 2.03378 -0.00447 0.00000 -0.00523 -0.00523 2.02855 R10 2.63223 -0.00832 0.00000 -0.01593 -0.01576 2.61647 R11 2.03377 -0.00448 0.00000 -0.00528 -0.00528 2.02849 R12 2.03585 -0.00285 0.00000 -0.00462 -0.00462 2.03123 R13 2.63299 -0.00770 0.00000 -0.01320 -0.01303 2.61996 R14 2.04308 -0.00293 0.00000 -0.00410 -0.00410 2.03898 R15 2.03378 -0.00447 0.00000 -0.00523 -0.00523 2.02855 R16 2.03595 -0.00288 0.00000 -0.00467 -0.00467 2.03128 A1 0.94708 0.00180 0.00000 0.01355 0.01349 0.96057 A2 2.03691 0.00394 0.00000 0.02991 0.02828 2.06519 A3 2.15837 -0.00361 0.00000 -0.03118 -0.03223 2.12614 A4 2.29562 0.00404 0.00000 0.05442 0.05371 2.34933 A5 1.67683 -0.00105 0.00000 0.00167 0.00180 1.67863 A6 2.06009 -0.00179 0.00000 -0.02019 -0.02154 2.03855 A7 2.19069 -0.00021 0.00000 -0.02503 -0.02478 2.16591 A8 2.01266 0.00067 0.00000 0.01407 0.01399 2.02666 A9 2.01255 0.00060 0.00000 0.01371 0.01361 2.02615 A10 0.94875 0.00224 0.00000 0.01894 0.01880 0.96754 A11 2.03671 0.00371 0.00000 0.02886 0.02697 2.06369 A12 2.15826 -0.00353 0.00000 -0.03182 -0.03310 2.12516 A13 2.29564 0.00391 0.00000 0.05426 0.05345 2.34909 A14 1.67720 -0.00107 0.00000 0.00230 0.00266 1.67986 A15 2.05983 -0.00172 0.00000 -0.02041 -0.02193 2.03790 A16 0.94708 0.00180 0.00000 0.01355 0.01349 0.96057 A17 1.67683 -0.00105 0.00000 0.00167 0.00180 1.67863 A18 2.29562 0.00404 0.00000 0.05442 0.05371 2.34933 A19 2.15837 -0.00361 0.00000 -0.03118 -0.03223 2.12614 A20 2.03691 0.00394 0.00000 0.02991 0.02828 2.06519 A21 2.06009 -0.00179 0.00000 -0.02019 -0.02154 2.03855 A22 2.19069 -0.00021 0.00000 -0.02503 -0.02478 2.16591 A23 2.01266 0.00067 0.00000 0.01407 0.01399 2.02666 A24 2.01255 0.00060 0.00000 0.01371 0.01361 2.02615 A25 0.94875 0.00224 0.00000 0.01894 0.01880 0.96754 A26 1.67720 -0.00107 0.00000 0.00230 0.00266 1.67986 A27 2.29564 0.00391 0.00000 0.05426 0.05345 2.34909 A28 2.15826 -0.00353 0.00000 -0.03182 -0.03310 2.12516 A29 2.03671 0.00371 0.00000 0.02886 0.02697 2.06369 A30 2.05983 -0.00172 0.00000 -0.02041 -0.02193 2.03790 D1 0.96004 -0.00127 0.00000 -0.06428 -0.06476 0.89528 D2 -1.77555 -0.00447 0.00000 -0.07631 -0.07686 -1.85241 D3 3.11601 0.00187 0.00000 -0.01101 -0.01078 3.10524 D4 0.38043 -0.00133 0.00000 -0.02304 -0.02288 0.35755 D5 -0.28230 -0.00491 0.00000 -0.11051 -0.11013 -0.39244 D6 -3.01789 -0.00811 0.00000 -0.12254 -0.12223 -3.14012 D7 3.14082 -0.00003 0.00000 -0.00203 -0.00204 3.13878 D8 0.91484 0.00461 0.00000 0.04907 0.04954 0.96438 D9 -1.46800 0.00481 0.00000 0.02192 0.02243 -1.44558 D10 1.46751 -0.00477 0.00000 -0.02290 -0.02338 1.44413 D11 -0.75847 -0.00013 0.00000 0.02821 0.02820 -0.73027 D12 -3.14131 0.00007 0.00000 0.00106 0.00108 -3.14023 D13 -0.91525 -0.00462 0.00000 -0.04968 -0.05013 -0.96539 D14 -3.14123 0.00002 0.00000 0.00142 0.00144 -3.13979 D15 0.75911 0.00022 0.00000 -0.02573 -0.02567 0.73344 D16 -0.96138 0.00106 0.00000 0.06032 0.06084 -0.90054 D17 -3.11770 -0.00211 0.00000 0.00599 0.00572 -3.11198 D18 0.28321 0.00499 0.00000 0.11305 0.11254 0.39576 D19 1.77423 0.00428 0.00000 0.07243 0.07302 1.84725 D20 -0.38209 0.00111 0.00000 0.01809 0.01790 -0.36419 D21 3.01882 0.00820 0.00000 0.12516 0.12472 -3.13964 D22 3.14082 -0.00003 0.00000 -0.00203 -0.00204 3.13878 D23 -0.91525 -0.00462 0.00000 -0.04968 -0.05013 -0.96539 D24 1.46751 -0.00477 0.00000 -0.02289 -0.02338 1.44413 D25 -1.46800 0.00481 0.00000 0.02192 0.02243 -1.44558 D26 0.75911 0.00022 0.00000 -0.02573 -0.02567 0.73344 D27 -3.14131 0.00007 0.00000 0.00106 0.00108 -3.14023 D28 0.91484 0.00461 0.00000 0.04907 0.04954 0.96438 D29 -3.14123 0.00002 0.00000 0.00142 0.00144 -3.13979 D30 -0.75847 -0.00013 0.00000 0.02821 0.02820 -0.73027 D31 0.96004 -0.00127 0.00000 -0.06428 -0.06476 0.89528 D32 -1.77555 -0.00447 0.00000 -0.07631 -0.07686 -1.85241 D33 -0.28230 -0.00491 0.00000 -0.11051 -0.11013 -0.39244 D34 -3.01789 -0.00811 0.00000 -0.12254 -0.12223 -3.14012 D35 3.11601 0.00187 0.00000 -0.01101 -0.01078 3.10524 D36 0.38043 -0.00133 0.00000 -0.02305 -0.02288 0.35755 D37 -0.96138 0.00106 0.00000 0.06032 0.06084 -0.90054 D38 0.28321 0.00499 0.00000 0.11305 0.11254 0.39576 D39 -3.11770 -0.00211 0.00000 0.00598 0.00572 -3.11198 D40 1.77423 0.00428 0.00000 0.07243 0.07302 1.84725 D41 3.01882 0.00820 0.00000 0.12516 0.12472 -3.13964 D42 -0.38209 0.00111 0.00000 0.01809 0.01790 -0.36419 Item Value Threshold Converged? Maximum Force 0.013017 0.000450 NO RMS Force 0.004236 0.000300 NO Maximum Displacement 0.101613 0.001800 NO RMS Displacement 0.040057 0.001200 NO Predicted change in Energy=-1.410985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005101 0.028211 -0.582391 2 6 0 -1.524365 -0.446099 0.626313 3 6 0 -0.608142 0.229772 1.417451 4 6 0 -0.201795 -0.399929 -1.787549 5 6 0 0.705920 0.276789 -0.990586 6 6 0 1.178130 -0.196678 0.223916 7 1 0 -2.688733 -0.588732 -1.136823 8 1 0 -1.584232 -1.513031 0.775567 9 1 0 0.765915 1.343739 -1.139655 10 1 0 1.163489 -1.242126 0.467112 11 1 0 1.861331 0.419947 0.779284 12 1 0 -1.988743 1.073244 -0.827110 13 1 0 -0.277588 -0.239067 2.326488 14 1 0 -0.474927 1.292506 1.345539 15 1 0 -0.337076 -1.462299 -1.714618 16 1 0 -0.531355 0.069310 -2.696707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384574 0.000000 3 C 2.447752 1.386422 0.000000 4 C 2.210797 2.752826 3.291454 0.000000 5 C 2.752826 2.848000 2.743649 1.384574 0.000000 6 C 3.291454 2.743649 2.190241 2.447752 1.386422 7 H 1.074879 2.117722 3.394573 2.577586 3.506306 8 H 2.096809 1.078983 2.098126 3.117641 3.401110 9 H 3.117641 3.401110 3.109300 2.096809 1.078983 10 H 3.571439 2.807768 2.491647 2.767091 2.154380 11 H 4.117877 3.498052 2.557679 3.393717 2.118468 12 H 1.073428 2.153251 2.766868 2.507163 2.814654 13 H 3.393717 2.118468 1.074906 4.117877 3.498052 14 H 2.767091 2.154380 1.073462 3.571439 2.807768 15 H 2.507163 2.814654 3.570216 1.073428 2.153251 16 H 2.577586 3.506306 4.118002 1.074879 2.117722 6 7 8 9 10 6 C 0.000000 7 H 4.118002 0.000000 8 H 3.109300 2.394052 0.000000 9 H 2.098126 3.958414 4.165621 0.000000 10 H 1.073462 4.223641 2.778219 3.070255 0.000000 11 H 1.074906 5.039045 3.950737 2.394923 1.829459 12 H 3.570216 1.829773 3.069368 2.785497 4.119771 13 H 2.557679 4.234431 2.394923 3.950737 2.557363 14 H 2.491647 3.821271 3.070255 2.778219 3.143310 15 H 2.766868 2.574346 2.785497 3.069368 2.657088 16 H 3.394573 2.742359 3.958414 2.394052 3.821271 11 12 13 14 15 11 H 0.000000 12 H 4.222602 0.000000 13 H 2.720867 3.820391 0.000000 14 H 2.557363 2.657088 1.829459 0.000000 15 H 3.820391 3.153514 4.222602 4.119771 0.000000 16 H 4.234431 2.574346 5.039045 4.223641 1.829773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125219 1.098283 1.223881 2 6 0 0.474320 1.342682 0.000007 3 6 0 -0.125219 1.087938 -1.223849 4 6 0 0.125219 -1.098283 1.223881 5 6 0 -0.474320 -1.342682 0.000007 6 6 0 0.125219 -1.087938 -1.223849 7 1 0 0.438108 1.299306 2.116975 8 1 0 1.552322 1.388667 -0.000105 9 1 0 -1.552322 -1.388667 -0.000105 10 1 0 1.191705 -1.024665 -1.328369 11 1 0 -0.437677 -1.288106 -2.117441 12 1 0 -1.191502 1.032708 1.328708 13 1 0 0.437677 1.288106 -2.117441 14 1 0 -1.191705 1.024665 -1.328369 15 1 0 1.191502 -1.032708 1.328708 16 1 0 -0.438108 -1.299306 2.116975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4527901 3.7989947 2.3649269 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3149066591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "PG_Trans_BOAT_1_OPFR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.000000 0.000000 -0.020763 Ang= -2.38 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.608711190 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015735412 -0.009633304 0.000608715 2 6 -0.000280752 0.004004589 -0.002829801 3 6 0.010196078 -0.010498328 -0.014019139 4 6 -0.005947312 0.011060210 0.013530539 5 6 -0.002154764 -0.004359638 -0.000688388 6 6 -0.017651516 0.009411476 0.003249495 7 1 -0.000382702 0.003313764 -0.001649924 8 1 -0.008254700 0.002540517 0.005526075 9 1 0.008317935 -0.002531299 -0.005434729 10 1 0.005062358 0.000178851 -0.004385191 11 1 0.000829599 -0.003509720 0.001388903 12 1 -0.004517842 -0.000327273 0.004037267 13 1 0.000666104 0.003727763 0.000771692 14 1 -0.005864262 -0.000295753 0.003226812 15 1 0.005332803 0.000446078 -0.002860026 16 1 -0.001086439 -0.003527934 -0.000472301 ------------------------------------------------------------------- Cartesian Forces: Max 0.017651516 RMS 0.006426613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007089696 RMS 0.002490303 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 --- 0.00435 0.00873 0.01327 0.01429 0.01468 Eigenvalues --- 0.01544 0.02118 0.02130 0.02141 0.02194 Eigenvalues --- 0.02484 0.02667 0.03131 0.03477 0.05868 Eigenvalues --- 0.06649 0.09069 0.09148 0.09331 0.11377 Eigenvalues --- 0.12202 0.12470 0.13155 0.13882 0.14922 Eigenvalues --- 0.14934 0.17882 0.21432 0.34396 0.34396 Eigenvalues --- 0.34396 0.34412 0.34416 0.34416 0.34416 Eigenvalues --- 0.34468 0.34562 0.34579 0.35107 0.36608 Eigenvalues --- 0.38291 0.383401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D26 D15 D25 1 0.23692 0.23692 0.22289 0.22289 0.22192 D9 D24 D10 D30 D11 1 0.22192 0.22142 0.22142 0.22064 0.22064 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9974 Tangent TS vect // Eig F Eigenval 1 R1 0.03219 -0.00601 0.00000 0.01429 2 R2 -0.65725 0.65775 0.00000 0.00873 3 R3 0.00195 0.00000 0.01853 0.01327 4 R4 0.00146 0.00000 -0.00034 0.00435 5 R5 -0.03176 0.00614 -0.00024 0.01468 6 R6 0.00000 0.00000 0.00000 0.01544 7 R7 0.65725 -0.65775 0.00000 0.02118 8 R8 -0.00195 0.00000 0.00041 0.02130 9 R9 -0.00146 0.00000 0.00000 0.02141 10 R10 -0.03219 0.00601 0.00356 0.02194 11 R11 -0.00146 0.00000 0.00000 0.02484 12 R12 -0.00195 0.00000 0.00005 0.02667 13 R13 0.03176 -0.00614 0.00000 0.03131 14 R14 0.00000 0.00000 0.00056 0.03477 15 R15 0.00146 0.00000 -0.00161 0.05868 16 R16 0.00195 0.00000 -0.01120 0.06649 17 A1 0.07543 -0.07881 0.00315 0.09069 18 A2 0.00437 -0.00621 0.00000 0.09148 19 A3 -0.00716 0.00757 0.00000 0.09331 20 A4 -0.01655 0.01242 -0.00027 0.11377 21 A5 0.00251 0.00806 0.00000 0.12202 22 A6 -0.01591 0.01500 0.00000 0.12470 23 A7 -0.00028 0.00018 -0.00190 0.13155 24 A8 0.01001 0.00000 0.00000 0.13882 25 A9 -0.00974 -0.00001 0.00000 0.14922 26 A10 -0.07538 0.07867 -0.00015 0.14934 27 A11 -0.00429 0.00576 -0.00165 0.17882 28 A12 0.00744 -0.00701 -0.00254 0.21432 29 A13 0.01659 -0.01228 0.00000 0.34396 30 A14 -0.00278 -0.00855 -0.00010 0.34396 31 A15 0.01609 -0.01510 0.00000 0.34396 32 A16 -0.07543 0.07881 -0.00061 0.34412 33 A17 -0.00251 -0.00806 0.00000 0.34416 34 A18 0.01655 -0.01242 0.00000 0.34416 35 A19 0.00716 -0.00757 0.00003 0.34416 36 A20 -0.00437 0.00621 -0.00174 0.34468 37 A21 0.01591 -0.01500 0.00000 0.34562 38 A22 0.00028 -0.00018 -0.00186 0.34579 39 A23 -0.01001 0.00000 -0.00510 0.35107 40 A24 0.00974 0.00001 0.00000 0.36608 41 A25 0.07538 -0.07867 0.00000 0.38291 42 A26 0.00278 0.00855 0.00225 0.38340 43 A27 -0.01659 0.01228 0.000001000.00000 44 A28 -0.00744 0.00701 0.000001000.00000 45 A29 0.00429 -0.00576 0.000001000.00000 46 A30 -0.01609 0.01510 0.000001000.00000 47 D1 0.06711 -0.06420 0.000001000.00000 48 D2 0.06910 -0.06473 0.000001000.00000 49 D3 0.05616 -0.05797 0.000001000.00000 50 D4 0.05815 -0.05850 0.000001000.00000 51 D5 -0.00722 -0.00235 0.000001000.00000 52 D6 -0.00523 -0.00288 0.000001000.00000 53 D7 0.00047 -0.00069 0.000001000.00000 54 D8 0.03776 -0.02993 0.000001000.00000 55 D9 0.08464 -0.08760 0.000001000.00000 56 D10 -0.08421 0.08746 0.000001000.00000 57 D11 -0.04692 0.05821 0.000001000.00000 58 D12 -0.00005 0.00054 0.000001000.00000 59 D13 -0.03735 0.03064 0.000001000.00000 60 D14 -0.00006 0.00140 0.000001000.00000 61 D15 0.04681 -0.05627 0.000001000.00000 62 D16 0.06673 -0.06404 0.000001000.00000 63 D17 0.05624 -0.05866 0.000001000.00000 64 D18 -0.00711 -0.00454 0.000001000.00000 65 D19 0.06876 -0.06351 0.000001000.00000 66 D20 0.05827 -0.05813 0.000001000.00000 67 D21 -0.00508 -0.00401 0.000001000.00000 68 D22 -0.00047 0.00069 0.000001000.00000 69 D23 0.03735 -0.03064 0.000001000.00000 70 D24 0.08421 -0.08746 0.000001000.00000 71 D25 -0.08464 0.08760 0.000001000.00000 72 D26 -0.04681 0.05627 0.000001000.00000 73 D27 0.00005 -0.00054 0.000001000.00000 74 D28 -0.03776 0.02993 0.000001000.00000 75 D29 0.00006 -0.00140 0.000001000.00000 76 D30 0.04692 -0.05821 0.000001000.00000 77 D31 -0.06711 0.06420 0.000001000.00000 78 D32 -0.06910 0.06473 0.000001000.00000 79 D33 0.00722 0.00235 0.000001000.00000 80 D34 0.00523 0.00288 0.000001000.00000 81 D35 -0.05616 0.05797 0.000001000.00000 82 D36 -0.05815 0.05850 0.000001000.00000 83 D37 -0.06673 0.06404 0.000001000.00000 84 D38 0.00711 0.00454 0.000001000.00000 85 D39 -0.05624 0.05866 0.000001000.00000 86 D40 -0.06876 0.06351 0.000001000.00000 87 D41 0.00508 0.00401 0.000001000.00000 88 D42 -0.05827 0.05813 0.000001000.00000 RFO step: Lambda0=1.429006034D-02 Lambda=-1.45590817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.04752535 RMS(Int)= 0.00274150 Iteration 2 RMS(Cart)= 0.00345083 RMS(Int)= 0.00110950 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00110947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110947 ClnCor: largest displacement from symmetrization is 1.18D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61647 -0.00348 0.00000 -0.00742 -0.00697 2.60950 R2 6.21995 -0.00709 0.00000 -0.16162 -0.16190 6.05804 R3 2.03123 -0.00081 0.00000 -0.00063 -0.00063 2.03060 R4 2.02849 -0.00131 0.00000 0.00082 0.00082 2.02930 R5 2.61996 -0.00072 0.00000 0.00758 0.00803 2.62799 R6 2.03898 -0.00129 0.00000 -0.00257 -0.00257 2.03641 R7 6.21995 -0.00709 0.00000 -0.16140 -0.16190 6.05804 R8 2.03128 -0.00077 0.00000 -0.00037 -0.00045 2.03083 R9 2.02855 -0.00124 0.00000 0.00123 0.00122 2.02977 R10 2.61647 -0.00348 0.00000 -0.00743 -0.00697 2.60950 R11 2.02849 -0.00131 0.00000 0.00082 0.00082 2.02930 R12 2.03123 -0.00081 0.00000 -0.00063 -0.00063 2.03060 R13 2.61996 -0.00072 0.00000 0.00758 0.00803 2.62799 R14 2.03898 -0.00129 0.00000 -0.00257 -0.00257 2.03641 R15 2.02855 -0.00124 0.00000 0.00123 0.00122 2.02977 R16 2.03128 -0.00077 0.00000 -0.00037 -0.00045 2.03083 A1 0.96057 0.00088 0.00000 0.01699 0.01712 0.97769 A2 2.06519 0.00219 0.00000 0.02085 0.01871 2.08390 A3 2.12614 -0.00219 0.00000 -0.02792 -0.02892 2.09722 A4 2.34933 0.00315 0.00000 0.06673 0.06614 2.41547 A5 1.67863 -0.00095 0.00000 -0.00568 -0.00587 1.67276 A6 2.03855 -0.00127 0.00000 -0.02447 -0.02590 2.01265 A7 2.16591 -0.00228 0.00000 -0.03514 -0.03437 2.13155 A8 2.02666 0.00147 0.00000 0.01931 0.01905 2.04571 A9 2.02615 0.00117 0.00000 0.01747 0.01712 2.04327 A10 0.96754 0.00275 0.00000 0.04768 0.04738 1.01492 A11 2.06369 0.00112 0.00000 0.01425 0.00997 2.07366 A12 2.12516 -0.00186 0.00000 -0.03516 -0.03802 2.08715 A13 2.34909 0.00262 0.00000 0.06708 0.06606 2.41515 A14 1.67986 -0.00091 0.00000 0.00088 0.00203 1.68189 A15 2.03790 -0.00104 0.00000 -0.02722 -0.03016 2.00773 A16 0.96057 0.00088 0.00000 0.01697 0.01712 0.97769 A17 1.67863 -0.00095 0.00000 -0.00568 -0.00587 1.67276 A18 2.34933 0.00315 0.00000 0.06673 0.06614 2.41547 A19 2.12614 -0.00219 0.00000 -0.02791 -0.02892 2.09722 A20 2.06519 0.00219 0.00000 0.02085 0.01871 2.08390 A21 2.03855 -0.00127 0.00000 -0.02447 -0.02590 2.01265 A22 2.16591 -0.00228 0.00000 -0.03514 -0.03437 2.13155 A23 2.02666 0.00147 0.00000 0.01931 0.01905 2.04571 A24 2.02615 0.00117 0.00000 0.01747 0.01712 2.04327 A25 0.96754 0.00275 0.00000 0.04771 0.04738 1.01492 A26 1.67986 -0.00091 0.00000 0.00087 0.00203 1.68189 A27 2.34909 0.00262 0.00000 0.06707 0.06606 2.41515 A28 2.12516 -0.00186 0.00000 -0.03516 -0.03802 2.08715 A29 2.06369 0.00112 0.00000 0.01425 0.00997 2.07366 A30 2.03790 -0.00104 0.00000 -0.02723 -0.03016 2.00773 D1 0.89528 -0.00245 0.00000 -0.10222 -0.10256 0.79272 D2 -1.85241 -0.00386 0.00000 -0.11190 -0.11241 -1.96481 D3 3.10524 0.00053 0.00000 -0.02741 -0.02719 3.07805 D4 0.35755 -0.00088 0.00000 -0.03709 -0.03704 0.32052 D5 -0.39244 -0.00378 0.00000 -0.13358 -0.13323 -0.52567 D6 -3.14012 -0.00518 0.00000 -0.14326 -0.14309 2.99998 D7 3.13878 -0.00013 0.00000 -0.01335 -0.01340 3.12539 D8 0.96438 0.00246 0.00000 0.04799 0.04860 1.01297 D9 -1.44558 0.00257 0.00000 0.01336 0.01422 -1.43136 D10 1.44413 -0.00241 0.00000 -0.02164 -0.02240 1.42173 D11 -0.73027 0.00018 0.00000 0.03970 0.03959 -0.69068 D12 -3.14023 0.00028 0.00000 0.00507 0.00522 -3.13501 D13 -0.96539 -0.00248 0.00000 -0.05044 -0.05103 -1.01642 D14 -3.13979 0.00011 0.00000 0.01089 0.01096 -3.12883 D15 0.73344 0.00021 0.00000 -0.02373 -0.02342 0.71002 D16 -0.90054 0.00156 0.00000 0.07829 0.07894 -0.82160 D17 -3.11198 -0.00157 0.00000 -0.00475 -0.00483 -3.11681 D18 0.39576 0.00417 0.00000 0.15079 0.14943 0.54519 D19 1.84725 0.00303 0.00000 0.08834 0.08919 1.93644 D20 -0.36419 -0.00010 0.00000 0.00531 0.00542 -0.35877 D21 -3.13964 0.00564 0.00000 0.16085 0.15969 -2.97995 D22 3.13878 -0.00013 0.00000 -0.01335 -0.01340 3.12539 D23 -0.96539 -0.00248 0.00000 -0.05043 -0.05103 -1.01642 D24 1.44413 -0.00241 0.00000 -0.02161 -0.02240 1.42173 D25 -1.44558 0.00257 0.00000 0.01333 0.01422 -1.43136 D26 0.73344 0.00021 0.00000 -0.02375 -0.02342 0.71002 D27 -3.14023 0.00028 0.00000 0.00507 0.00522 -3.13501 D28 0.96438 0.00246 0.00000 0.04798 0.04860 1.01297 D29 -3.13979 0.00011 0.00000 0.01090 0.01096 -3.12883 D30 -0.73027 0.00018 0.00000 0.03972 0.03959 -0.69068 D31 0.89528 -0.00245 0.00000 -0.10225 -0.10256 0.79272 D32 -1.85241 -0.00386 0.00000 -0.11192 -0.11241 -1.96481 D33 -0.39244 -0.00378 0.00000 -0.13358 -0.13323 -0.52567 D34 -3.14012 -0.00518 0.00000 -0.14326 -0.14309 2.99998 D35 3.10524 0.00053 0.00000 -0.02743 -0.02719 3.07805 D36 0.35755 -0.00088 0.00000 -0.03711 -0.03704 0.32052 D37 -0.90054 0.00156 0.00000 0.07827 0.07894 -0.82160 D38 0.39576 0.00417 0.00000 0.15079 0.14943 0.54519 D39 -3.11198 -0.00157 0.00000 -0.00477 -0.00483 -3.11681 D40 1.84725 0.00303 0.00000 0.08832 0.08919 1.93644 D41 -3.13964 0.00564 0.00000 0.16085 0.15969 -2.97995 D42 -0.36419 -0.00010 0.00000 0.00529 0.00542 -0.35877 Item Value Threshold Converged? Maximum Force 0.007090 0.000450 NO RMS Force 0.002490 0.000300 NO Maximum Displacement 0.168801 0.001800 NO RMS Displacement 0.047293 0.001200 NO Predicted change in Energy=-9.703792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977925 -0.002570 -0.584880 2 6 0 -1.531049 -0.472659 0.634206 3 6 0 -0.556568 0.191816 1.370973 4 6 0 -0.216684 -0.367358 -1.767310 5 6 0 0.713148 0.303427 -0.997693 6 6 0 1.112979 -0.160700 0.250781 7 1 0 -2.689551 -0.581266 -1.144658 8 1 0 -1.670898 -1.521308 0.839258 9 1 0 0.855240 1.352404 -1.199506 10 1 0 1.130444 -1.217309 0.443083 11 1 0 1.823268 0.415947 0.814586 12 1 0 -1.982503 1.051945 -0.787738 13 1 0 -0.231578 -0.233909 2.302665 14 1 0 -0.483156 1.261672 1.309946 15 1 0 -0.304699 -1.435371 -1.698207 16 1 0 -0.537645 0.060808 -2.699142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380887 0.000000 3 C 2.425572 1.390671 0.000000 4 C 2.152483 2.739694 3.205779 0.000000 5 C 2.739694 2.881289 2.689836 1.380887 0.000000 6 C 3.205779 2.689836 2.041197 2.425572 1.390671 7 H 1.074548 2.125624 3.387576 2.559009 3.518898 8 H 2.104519 1.077622 2.111693 3.200085 3.519621 9 H 3.200085 3.519621 3.153970 2.104519 1.077622 10 H 3.492027 2.770303 2.385921 2.724519 2.136027 11 H 4.072190 3.474709 2.454266 3.382478 2.128235 12 H 1.073860 2.133109 2.726380 2.468218 2.805512 13 H 3.382478 2.128235 1.074667 4.072190 3.474709 14 H 2.724519 2.136027 1.074107 3.492027 2.770303 15 H 2.468218 2.805512 3.482964 1.073860 2.133109 16 H 2.559009 3.518898 4.072267 1.074548 2.125624 6 7 8 9 10 6 C 0.000000 7 H 4.072267 0.000000 8 H 3.153970 2.420177 0.000000 9 H 2.111693 4.038271 4.335453 0.000000 10 H 1.074107 4.185431 2.845503 3.062231 0.000000 11 H 1.074667 5.019822 3.995343 2.422931 1.812608 12 H 3.482964 1.815127 3.060367 2.883161 4.044116 13 H 2.454266 4.248096 2.422931 3.995343 2.506038 14 H 2.385921 3.780169 3.062231 2.845503 3.082289 15 H 2.726380 2.592958 2.883161 3.060367 2.586949 16 H 3.387576 2.731186 4.038271 2.420177 3.780169 11 12 13 14 15 11 H 0.000000 12 H 4.178018 0.000000 13 H 2.618986 3.777533 0.000000 14 H 2.506038 2.586949 1.812608 0.000000 15 H 3.777533 3.135398 4.178018 4.044116 0.000000 16 H 4.248096 2.592958 5.019822 4.185431 1.815127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064772 1.074291 1.212910 2 6 0 0.540178 1.335539 -0.000611 3 6 0 -0.064772 1.018541 -1.212021 4 6 0 0.064772 -1.074291 1.212910 5 6 0 -0.540178 -1.335539 -0.000611 6 6 0 0.064772 -1.018541 -1.212021 7 1 0 0.466729 1.283358 2.123102 8 1 0 1.611746 1.449591 -0.002588 9 1 0 -1.611746 -1.449591 -0.002588 10 1 0 1.135635 -1.041854 -1.292126 11 1 0 -0.464116 -1.224487 -2.124585 12 1 0 -1.135506 1.080883 1.294529 13 1 0 0.464116 1.224487 -2.124585 14 1 0 -1.135635 1.041854 -1.292126 15 1 0 1.135506 -1.080883 1.294529 16 1 0 -0.466729 -1.283358 2.123102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442589 3.9165407 2.4203292 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2801506468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "PG_Trans_BOAT_1_OPFR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.000000 0.000000 0.019907 Ang= 2.28 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618255492 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002175836 -0.002089798 0.009458470 2 6 -0.005236878 -0.003133545 -0.011113028 3 6 0.016593023 0.001234533 -0.008062532 4 6 0.007820696 0.003547089 0.004981872 5 6 -0.008757530 0.001093444 -0.009102386 6 6 -0.013294123 -0.000753621 0.012827910 7 1 0.000578177 0.000501247 -0.001217804 8 1 -0.003535838 0.001554756 0.002418269 9 1 0.003654302 -0.001537486 -0.002247144 10 1 0.004617991 -0.000259503 -0.002767262 11 1 0.001785523 -0.001518831 -0.000053498 12 1 -0.000793165 -0.000789690 0.000587534 13 1 -0.000828727 0.001658312 0.001435623 14 1 -0.004242981 0.000314172 0.003308977 15 1 0.000754829 0.000784102 -0.000642911 16 1 -0.001291135 -0.000605182 0.000187912 ------------------------------------------------------------------- Cartesian Forces: Max 0.016593023 RMS 0.005244629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009796997 RMS 0.002781057 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 --- 0.00424 0.00533 0.00830 0.01410 0.01480 Eigenvalues --- 0.01547 0.02069 0.02078 0.02179 0.02273 Eigenvalues --- 0.02502 0.02756 0.03301 0.03962 0.05774 Eigenvalues --- 0.06270 0.08451 0.08851 0.08852 0.11145 Eigenvalues --- 0.11952 0.12635 0.12938 0.14776 0.14887 Eigenvalues --- 0.14909 0.18323 0.21225 0.34396 0.34396 Eigenvalues --- 0.34396 0.34413 0.34416 0.34416 0.34417 Eigenvalues --- 0.34474 0.34562 0.34580 0.35316 0.36634 Eigenvalues --- 0.38287 0.385801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D11 D30 D14 D29 D12 1 0.27249 0.27249 0.23372 0.23372 0.22777 D27 D8 D28 D10 D24 1 0.22777 0.22074 0.22074 0.20264 0.20264 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9885 Tangent TS vect // Eig F Eigenval 1 R1 0.03128 -0.00637 0.00000 0.01410 2 R2 -0.65751 0.64806 -0.01356 0.00533 3 R3 0.00195 0.00000 0.00000 0.00830 4 R4 0.00146 0.00000 0.00624 0.00424 5 R5 -0.02883 0.00703 0.00033 0.01480 6 R6 0.00000 0.00000 0.00000 0.01547 7 R7 0.65751 -0.64806 0.00000 0.02069 8 R8 -0.00195 0.00000 0.00020 0.02078 9 R9 -0.00146 0.00000 0.00000 0.02179 10 R10 -0.03128 0.00637 0.00204 0.02273 11 R11 -0.00146 0.00000 0.00000 0.02502 12 R12 -0.00195 0.00000 0.00058 0.02756 13 R13 0.02883 -0.00703 0.00000 0.03301 14 R14 0.00000 0.00000 -0.00119 0.03962 15 R15 0.00146 0.00000 -0.00531 0.05774 16 R16 0.00195 0.00000 0.00324 0.06270 17 A1 0.07502 -0.07733 0.00000 0.08451 18 A2 0.00142 -0.01306 0.00000 0.08851 19 A3 -0.01054 0.00464 -0.00109 0.08852 20 A4 -0.01510 0.01764 -0.00314 0.11145 21 A5 0.00333 0.01369 0.00000 0.11952 22 A6 -0.01588 0.01873 0.00000 0.12635 23 A7 -0.00133 0.00119 0.00104 0.12938 24 A8 0.01145 -0.00001 0.00000 0.14776 25 A9 -0.01012 -0.00009 0.00000 0.14887 26 A10 -0.07485 0.07705 -0.00119 0.14909 27 A11 -0.00070 0.01057 -0.01121 0.18323 28 A12 0.01209 -0.00168 -0.00050 0.21225 29 A13 0.01522 -0.01639 0.00000 0.34396 30 A14 -0.00493 -0.01541 0.00000 0.34396 31 A15 0.01692 -0.01858 0.00061 0.34396 32 A16 -0.07502 0.07733 0.00041 0.34413 33 A17 -0.00333 -0.01369 0.00000 0.34416 34 A18 0.01510 -0.01764 0.00000 0.34416 35 A19 0.01054 -0.00464 0.00039 0.34417 36 A20 -0.00142 0.01306 -0.00136 0.34474 37 A21 0.01588 -0.01873 0.00000 0.34562 38 A22 0.00133 -0.00119 -0.00143 0.34580 39 A23 -0.01145 0.00001 0.00185 0.35316 40 A24 0.01012 0.00009 0.00000 0.36634 41 A25 0.07485 -0.07705 0.00000 0.38287 42 A26 0.00493 0.01541 0.01630 0.38580 43 A27 -0.01522 0.01639 0.000001000.00000 44 A28 -0.01209 0.00168 0.000001000.00000 45 A29 0.00070 -0.01057 0.000001000.00000 46 A30 -0.01692 0.01858 0.000001000.00000 47 D1 0.06383 -0.06051 0.000001000.00000 48 D2 0.06590 -0.06371 0.000001000.00000 49 D3 0.05697 -0.04625 0.000001000.00000 50 D4 0.05905 -0.04945 0.000001000.00000 51 D5 -0.00793 -0.01635 0.000001000.00000 52 D6 -0.00586 -0.01955 0.000001000.00000 53 D7 0.00254 -0.00273 0.000001000.00000 54 D8 0.03855 -0.01338 0.000001000.00000 55 D9 0.08851 -0.10703 0.000001000.00000 56 D10 -0.08620 0.10835 0.000001000.00000 57 D11 -0.05019 0.09770 0.000001000.00000 58 D12 -0.00023 0.00406 0.000001000.00000 59 D13 -0.03637 0.01703 0.000001000.00000 60 D14 -0.00036 0.00638 0.000001000.00000 61 D15 0.04960 -0.08727 0.000001000.00000 62 D16 0.06168 -0.05865 0.000001000.00000 63 D17 0.05712 -0.04973 0.000001000.00000 64 D18 -0.00720 -0.02398 0.000001000.00000 65 D19 0.06407 -0.05544 0.000001000.00000 66 D20 0.05952 -0.04652 0.000001000.00000 67 D21 -0.00481 -0.02077 0.000001000.00000 68 D22 -0.00254 0.00273 0.000001000.00000 69 D23 0.03637 -0.01703 0.000001000.00000 70 D24 0.08620 -0.10835 0.000001000.00000 71 D25 -0.08851 0.10703 0.000001000.00000 72 D26 -0.04960 0.08727 0.000001000.00000 73 D27 0.00023 -0.00406 0.000001000.00000 74 D28 -0.03855 0.01338 0.000001000.00000 75 D29 0.00036 -0.00638 0.000001000.00000 76 D30 0.05019 -0.09770 0.000001000.00000 77 D31 -0.06383 0.06051 0.000001000.00000 78 D32 -0.06590 0.06371 0.000001000.00000 79 D33 0.00793 0.01635 0.000001000.00000 80 D34 0.00586 0.01955 0.000001000.00000 81 D35 -0.05697 0.04625 0.000001000.00000 82 D36 -0.05905 0.04945 0.000001000.00000 83 D37 -0.06168 0.05865 0.000001000.00000 84 D38 0.00720 0.02398 0.000001000.00000 85 D39 -0.05712 0.04973 0.000001000.00000 86 D40 -0.06407 0.05544 0.000001000.00000 87 D41 0.00481 0.02077 0.000001000.00000 88 D42 -0.05952 0.04652 0.000001000.00000 RFO step: Lambda0=1.410016603D-02 Lambda=-1.38557947D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.06534149 RMS(Int)= 0.00362258 Iteration 2 RMS(Cart)= 0.00394493 RMS(Int)= 0.00190087 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00190084 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00190084 ClnCor: largest displacement from symmetrization is 3.44D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60950 -0.00715 0.00000 -0.02592 -0.02501 2.58449 R2 6.05804 -0.00411 0.00000 -0.15120 -0.15199 5.90605 R3 2.03060 -0.00002 0.00000 0.00111 0.00111 2.03171 R4 2.02930 -0.00088 0.00000 -0.00020 -0.00020 2.02910 R5 2.62799 0.00980 0.00000 0.04112 0.04199 2.66997 R6 2.03641 -0.00059 0.00000 -0.00157 -0.00157 2.03484 R7 6.05804 -0.00411 0.00000 -0.15121 -0.15199 5.90605 R8 2.03083 0.00034 0.00000 0.00258 0.00258 2.03341 R9 2.02977 -0.00017 0.00000 0.00282 0.00282 2.03259 R10 2.60950 -0.00715 0.00000 -0.02592 -0.02501 2.58449 R11 2.02930 -0.00088 0.00000 -0.00020 -0.00020 2.02910 R12 2.03060 -0.00002 0.00000 0.00111 0.00111 2.03171 R13 2.62799 0.00980 0.00000 0.04112 0.04199 2.66997 R14 2.03641 -0.00059 0.00000 -0.00157 -0.00157 2.03484 R15 2.02977 -0.00017 0.00000 0.00282 0.00282 2.03259 R16 2.03083 0.00034 0.00000 0.00258 0.00258 2.03341 A1 0.97769 -0.00529 0.00000 -0.05109 -0.04872 0.92897 A2 2.08390 0.00417 0.00000 0.02495 0.02539 2.10929 A3 2.09722 -0.00177 0.00000 -0.00845 -0.00927 2.08794 A4 2.41547 0.00221 0.00000 0.04280 0.04219 2.45766 A5 1.67276 0.00033 0.00000 -0.00608 -0.00692 1.66585 A6 2.01265 -0.00144 0.00000 -0.01222 -0.01225 2.00039 A7 2.13155 -0.00217 0.00000 -0.03530 -0.03365 2.09790 A8 2.04571 0.00187 0.00000 0.02272 0.02220 2.06791 A9 2.04327 0.00060 0.00000 0.01820 0.01723 2.06049 A10 1.01492 0.00483 0.00000 0.07081 0.07179 1.08671 A11 2.07366 -0.00243 0.00000 -0.01497 -0.02053 2.05313 A12 2.08715 0.00006 0.00000 -0.04568 -0.05181 2.03534 A13 2.41515 -0.00063 0.00000 0.04674 0.04555 2.46071 A14 1.68189 0.00110 0.00000 0.03004 0.03333 1.71523 A15 2.00773 -0.00037 0.00000 -0.03029 -0.03650 1.97123 A16 0.97769 -0.00529 0.00000 -0.05109 -0.04872 0.92897 A17 1.67276 0.00033 0.00000 -0.00608 -0.00692 1.66585 A18 2.41547 0.00221 0.00000 0.04280 0.04219 2.45766 A19 2.09722 -0.00177 0.00000 -0.00845 -0.00927 2.08794 A20 2.08390 0.00417 0.00000 0.02495 0.02539 2.10929 A21 2.01265 -0.00144 0.00000 -0.01222 -0.01225 2.00039 A22 2.13155 -0.00217 0.00000 -0.03530 -0.03365 2.09790 A23 2.04571 0.00187 0.00000 0.02272 0.02220 2.06791 A24 2.04327 0.00060 0.00000 0.01820 0.01723 2.06049 A25 1.01492 0.00483 0.00000 0.07081 0.07179 1.08671 A26 1.68189 0.00110 0.00000 0.03004 0.03333 1.71523 A27 2.41515 -0.00063 0.00000 0.04674 0.04555 2.46071 A28 2.08715 0.00006 0.00000 -0.04568 -0.05181 2.03534 A29 2.07366 -0.00243 0.00000 -0.01497 -0.02053 2.05313 A30 2.00773 -0.00037 0.00000 -0.03029 -0.03650 1.97123 D1 0.79272 -0.00203 0.00000 -0.08892 -0.08897 0.70375 D2 -1.96481 -0.00309 0.00000 -0.11001 -0.11037 -2.07519 D3 3.07805 -0.00188 0.00000 -0.05515 -0.05480 3.02325 D4 0.32052 -0.00294 0.00000 -0.07624 -0.07620 0.24432 D5 -0.52567 0.00010 0.00000 -0.04782 -0.04841 -0.57408 D6 2.99998 -0.00096 0.00000 -0.06890 -0.06981 2.93017 D7 3.12539 -0.00028 0.00000 -0.04089 -0.04060 3.08479 D8 1.01297 0.00155 0.00000 0.05104 0.05096 1.06393 D9 -1.43136 0.00121 0.00000 -0.01179 -0.01172 -1.44308 D10 1.42173 -0.00024 0.00000 -0.00461 -0.00436 1.41737 D11 -0.69068 0.00160 0.00000 0.08731 0.08719 -0.60349 D12 -3.13501 0.00126 0.00000 0.02449 0.02451 -3.11050 D13 -1.01642 -0.00108 0.00000 -0.03105 -0.03028 -1.04670 D14 -3.12883 0.00075 0.00000 0.06087 0.06127 -3.06756 D15 0.71002 0.00042 0.00000 -0.00195 -0.00141 0.70861 D16 -0.82160 -0.00232 0.00000 0.00453 0.00470 -0.81690 D17 -3.11681 -0.00329 0.00000 -0.06937 -0.06842 3.09796 D18 0.54519 0.00258 0.00000 0.13030 0.12701 0.67219 D19 1.93644 -0.00100 0.00000 0.02655 0.02710 1.96354 D20 -0.35877 -0.00197 0.00000 -0.04736 -0.04601 -0.40478 D21 -2.97995 0.00390 0.00000 0.15232 0.14941 -2.83054 D22 3.12539 -0.00028 0.00000 -0.04089 -0.04060 3.08479 D23 -1.01642 -0.00108 0.00000 -0.03105 -0.03028 -1.04670 D24 1.42173 -0.00024 0.00000 -0.00462 -0.00436 1.41737 D25 -1.43136 0.00121 0.00000 -0.01179 -0.01172 -1.44308 D26 0.71002 0.00042 0.00000 -0.00195 -0.00141 0.70861 D27 -3.13501 0.00126 0.00000 0.02449 0.02451 -3.11050 D28 1.01297 0.00155 0.00000 0.05104 0.05096 1.06393 D29 -3.12883 0.00075 0.00000 0.06087 0.06127 -3.06756 D30 -0.69068 0.00160 0.00000 0.08731 0.08719 -0.60349 D31 0.79272 -0.00203 0.00000 -0.08892 -0.08897 0.70375 D32 -1.96481 -0.00309 0.00000 -0.11001 -0.11037 -2.07519 D33 -0.52567 0.00010 0.00000 -0.04782 -0.04841 -0.57408 D34 2.99998 -0.00096 0.00000 -0.06890 -0.06981 2.93017 D35 3.07805 -0.00188 0.00000 -0.05515 -0.05480 3.02325 D36 0.32052 -0.00294 0.00000 -0.07624 -0.07620 0.24432 D37 -0.82160 -0.00232 0.00000 0.00453 0.00470 -0.81690 D38 0.54519 0.00258 0.00000 0.13030 0.12701 0.67219 D39 -3.11681 -0.00329 0.00000 -0.06937 -0.06842 3.09796 D40 1.93644 -0.00100 0.00000 0.02655 0.02710 1.96354 D41 -2.97995 0.00390 0.00000 0.15232 0.14941 -2.83054 D42 -0.35877 -0.00197 0.00000 -0.04736 -0.04601 -0.40478 Item Value Threshold Converged? Maximum Force 0.009797 0.000450 NO RMS Force 0.002781 0.000300 NO Maximum Displacement 0.227472 0.001800 NO RMS Displacement 0.064259 0.001200 NO Predicted change in Energy=-8.111058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007845 -0.012856 -0.552319 2 6 0 -1.517209 -0.492142 0.630910 3 6 0 -0.455231 0.174509 1.282090 4 6 0 -0.176715 -0.355607 -1.785355 5 6 0 0.703323 0.323496 -0.988597 6 6 0 0.992606 -0.146168 0.312166 7 1 0 -2.739529 -0.568081 -1.111139 8 1 0 -1.696464 -1.524085 0.880785 9 1 0 0.902695 1.358372 -1.209412 10 1 0 1.071639 -1.212014 0.433169 11 1 0 1.721674 0.396577 0.888128 12 1 0 -2.014473 1.045298 -0.734558 13 1 0 -0.128816 -0.214369 2.230811 14 1 0 -0.470913 1.249590 1.252601 15 1 0 -0.244491 -1.424607 -1.710595 16 1 0 -0.487434 0.047658 -2.732323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367652 0.000000 3 C 2.410554 1.412889 0.000000 4 C 2.234030 2.766568 3.125350 0.000000 5 C 2.766568 2.866850 2.553520 1.367652 0.000000 6 C 3.125350 2.553520 1.771952 2.410554 1.412889 7 H 1.075136 2.129452 3.390723 2.658520 3.558533 8 H 2.105840 1.076790 2.141711 3.283790 3.559090 9 H 3.283790 3.559090 3.074585 2.105840 1.076790 10 H 3.448534 2.694337 2.230346 2.685828 2.124822 11 H 4.018934 3.368434 2.223384 3.364101 2.136464 12 H 1.073753 2.115537 2.693766 2.538516 2.823464 13 H 3.364101 2.136464 1.076032 4.018934 3.368434 14 H 2.685828 2.124822 1.075600 3.448534 2.694337 15 H 2.538516 2.823464 3.399668 1.073753 2.115537 16 H 2.658520 3.558533 4.016546 1.075136 2.129452 6 7 8 9 10 6 C 0.000000 7 H 4.016546 0.000000 8 H 3.074585 2.443295 0.000000 9 H 2.141711 4.121490 4.408300 0.000000 10 H 1.075600 4.162276 2.821372 3.055078 0.000000 11 H 1.076032 4.982968 3.920799 2.448561 1.793628 12 H 3.399668 1.808456 3.051589 2.972099 3.997891 13 H 2.223384 4.255534 2.448561 3.920799 2.380737 14 H 2.230346 3.746708 3.055078 2.821372 3.018350 15 H 2.693766 2.705217 2.972099 3.051589 2.524503 16 H 3.390723 2.842412 4.121490 2.443295 3.746708 11 12 13 14 15 11 H 0.000000 12 H 4.124650 0.000000 13 H 2.366509 3.733079 0.000000 14 H 2.380737 2.524503 1.793628 0.000000 15 H 3.733079 3.191538 4.124650 3.997891 0.000000 16 H 4.255534 2.705217 4.982968 4.162276 1.808456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119244 1.110632 1.203100 2 6 0 0.474135 1.352739 -0.005103 3 6 0 -0.119244 0.877915 -1.196194 4 6 0 0.119244 -1.110632 1.203100 5 6 0 -0.474135 -1.352739 -0.005103 6 6 0 0.119244 -0.877915 -1.196194 7 1 0 0.374596 1.370950 2.121943 8 1 0 1.523704 1.592672 -0.022836 9 1 0 -1.523704 -1.592672 -0.022836 10 1 0 1.192355 -0.925147 -1.252037 11 1 0 -0.360564 -1.126980 -2.126568 12 1 0 -1.189945 1.063255 1.268684 13 1 0 0.360564 1.126980 -2.126568 14 1 0 -1.192355 0.925147 -1.252037 15 1 0 1.189945 -1.063255 1.268684 16 1 0 -0.374596 -1.370950 2.121943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6273071 4.0590465 2.4939290 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8108669909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.67D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "PG_Trans_BOAT_1_OPFR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 0.000000 0.000000 -0.028591 Ang= -3.28 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.631126312 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019159518 -0.003451977 0.038278025 2 6 -0.026201822 -0.005914125 -0.032776329 3 6 0.036496604 0.008346457 -0.002226393 4 6 0.042088713 0.006794588 -0.005155995 5 6 -0.021682431 -0.001066426 -0.036394161 6 6 -0.014297131 -0.005110225 0.034294314 7 1 0.002550927 -0.001761070 -0.001175017 8 1 -0.000138302 0.000690885 0.000437478 9 1 0.000520786 -0.000635127 0.000115034 10 1 0.007498020 -0.001993097 -0.003144979 11 1 0.008079709 -0.002279541 -0.004362488 12 1 0.005881929 -0.001694331 -0.004606410 13 1 -0.007149425 0.002415157 0.005706316 14 1 -0.005783418 0.002243051 0.005621782 15 1 -0.006537793 0.001598720 0.003658991 16 1 -0.002166848 0.001817061 0.001729832 ------------------------------------------------------------------- Cartesian Forces: Max 0.042088713 RMS 0.014827606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031616746 RMS 0.007931860 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 --- -0.06033 0.00452 0.00784 0.01369 0.01539 Eigenvalues --- 0.01687 0.01865 0.02008 0.02174 0.02237 Eigenvalues --- 0.02623 0.02839 0.03459 0.04728 0.05406 Eigenvalues --- 0.07049 0.08060 0.08885 0.09287 0.10991 Eigenvalues --- 0.11595 0.12795 0.12971 0.14923 0.14947 Eigenvalues --- 0.15425 0.18706 0.21178 0.34396 0.34396 Eigenvalues --- 0.34397 0.34413 0.34416 0.34416 0.34418 Eigenvalues --- 0.34486 0.34562 0.34582 0.35420 0.36566 Eigenvalues --- 0.38218 0.388721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D41 D21 D38 D18 A10 1 0.28593 0.28593 0.22046 0.22046 0.21359 A25 D2 D32 D39 D17 1 0.21359 -0.20465 -0.20465 -0.20126 -0.20126 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9719 Tangent TS vect // Eig F Eigenval 1 R1 0.03346 -0.00533 0.00000 0.01369 2 R2 -0.65677 0.63155 -0.00051 0.00452 3 R3 0.00195 0.00000 0.00000 0.00784 4 R4 0.00146 0.00000 0.04647 -0.06033 5 R5 -0.02372 0.00789 0.00000 0.01539 6 R6 0.00000 0.00000 0.00093 0.01687 7 R7 0.65677 -0.63155 0.00000 0.01865 8 R8 -0.00195 0.00000 -0.00116 0.02008 9 R9 -0.00146 0.00000 0.00000 0.02174 10 R10 -0.03346 0.00533 0.00198 0.02237 11 R11 -0.00146 0.00000 0.00000 0.02623 12 R12 -0.00195 0.00000 -0.00020 0.02839 13 R13 0.02372 -0.00789 0.00000 0.03459 14 R14 0.00000 0.00000 -0.00311 0.04728 15 R15 0.00146 0.00000 -0.00291 0.05406 16 R16 0.00195 0.00000 -0.00122 0.07049 17 A1 0.07399 -0.07395 0.00000 0.08060 18 A2 0.00000 -0.02290 0.00000 0.08885 19 A3 -0.01028 0.00466 0.00360 0.09287 20 A4 -0.01460 0.02370 -0.00734 0.10991 21 A5 0.00319 0.01524 0.00000 0.11595 22 A6 -0.01443 0.02045 0.00000 0.12795 23 A7 -0.00476 0.00424 0.00000 0.12971 24 A8 0.01284 -0.00038 0.00000 0.14923 25 A9 -0.00800 -0.00060 -0.00182 0.14947 26 A10 -0.07339 0.07406 0.00000 0.15425 27 A11 0.00363 0.01460 -0.02357 0.18706 28 A12 0.01716 0.00551 -0.00884 0.21178 29 A13 0.01481 -0.01750 0.00000 0.34396 30 A14 -0.01040 -0.01923 0.00000 0.34396 31 A15 0.01894 -0.01864 -0.00197 0.34397 32 A16 -0.07399 0.07395 0.00075 0.34413 33 A17 -0.00319 -0.01524 0.00000 0.34416 34 A18 0.01460 -0.02370 0.00000 0.34416 35 A19 0.01028 -0.00466 0.00170 0.34418 36 A20 0.00000 0.02290 0.00178 0.34486 37 A21 0.01443 -0.02045 0.00000 0.34562 38 A22 0.00476 -0.00424 -0.00016 0.34582 39 A23 -0.01284 0.00038 -0.00703 0.35420 40 A24 0.00800 0.00060 0.00000 0.36566 41 A25 0.07339 -0.07406 0.00000 0.38218 42 A26 0.01040 0.01923 -0.05087 0.38872 43 A27 -0.01481 0.01750 0.000001000.00000 44 A28 -0.01716 -0.00551 0.000001000.00000 45 A29 -0.00363 -0.01460 0.000001000.00000 46 A30 -0.01894 0.01864 0.000001000.00000 47 D1 0.06684 -0.06270 0.000001000.00000 48 D2 0.06820 -0.07254 0.000001000.00000 49 D3 0.05748 -0.03126 0.000001000.00000 50 D4 0.05883 -0.04111 0.000001000.00000 51 D5 -0.00835 -0.02041 0.000001000.00000 52 D6 -0.00700 -0.03026 0.000001000.00000 53 D7 0.01058 -0.00948 0.000001000.00000 54 D8 0.04216 -0.00020 0.000001000.00000 55 D9 0.09417 -0.12416 0.000001000.00000 56 D10 -0.08447 0.13031 0.000001000.00000 57 D11 -0.05289 0.13959 0.000001000.00000 58 D12 -0.00089 0.01563 0.000001000.00000 59 D13 -0.03334 0.01178 0.000001000.00000 60 D14 -0.00176 0.02106 0.000001000.00000 61 D15 0.05025 -0.10290 0.000001000.00000 62 D16 0.05797 -0.05300 0.000001000.00000 63 D17 0.05721 -0.04534 0.000001000.00000 64 D18 -0.00489 -0.03984 0.000001000.00000 65 D19 0.06087 -0.04315 0.000001000.00000 66 D20 0.06010 -0.03549 0.000001000.00000 67 D21 -0.00199 -0.02999 0.000001000.00000 68 D22 -0.01058 0.00948 0.000001000.00000 69 D23 0.03334 -0.01178 0.000001000.00000 70 D24 0.08447 -0.13031 0.000001000.00000 71 D25 -0.09417 0.12416 0.000001000.00000 72 D26 -0.05025 0.10290 0.000001000.00000 73 D27 0.00089 -0.01563 0.000001000.00000 74 D28 -0.04216 0.00020 0.000001000.00000 75 D29 0.00176 -0.02106 0.000001000.00000 76 D30 0.05289 -0.13959 0.000001000.00000 77 D31 -0.06684 0.06270 0.000001000.00000 78 D32 -0.06820 0.07254 0.000001000.00000 79 D33 0.00835 0.02041 0.000001000.00000 80 D34 0.00700 0.03026 0.000001000.00000 81 D35 -0.05748 0.03126 0.000001000.00000 82 D36 -0.05883 0.04111 0.000001000.00000 83 D37 -0.05797 0.05300 0.000001000.00000 84 D38 0.00489 0.03984 0.000001000.00000 85 D39 -0.05721 0.04534 0.000001000.00000 86 D40 -0.06087 0.04315 0.000001000.00000 87 D41 0.00199 0.02999 0.000001000.00000 88 D42 -0.06010 0.03549 0.000001000.00000 RFO step: Lambda0=1.368724813D-02 Lambda= 1.52140351D-02. Inconsistency: ModMin= 2 Eigenvalue= 4.51522964D-03. Error termination via Lnk1e in /Applications/gaussian09/g09/l103.exe at Tue Feb 4 11:59:45 2014. Job cpu time: 0 days 0 hours 2 minutes 34.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1