Entering Link 1 = C:\G09W\l1.exe PID= 4956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Boat\KM_BO_OP2.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=3/1; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.52667 0.08431 -0.59882 H -1.52264 0.08166 -0.13669 H -0.36024 1.10114 -0.98317 C 0.59393 -0.33997 0.38138 H 1.34172 0.45673 0.50556 H 0.21701 -0.57702 1.38502 C -0.36487 -0.97472 -1.65473 H 0.60543 -1.00119 -2.15472 C 1.13388 -1.54218 -0.34375 H 1.53517 -1.35321 -1.34146 C -1.29413 -1.8667 -1.99987 H -2.27525 -1.88085 -1.52864 H -1.11475 -2.61416 -2.76822 C 1.14089 -2.78865 0.13009 H 1.54003 -3.61932 -0.44603 H 0.75037 -3.02642 1.11792 ---------------------------------------------------------------------- 1 2 1.0 3 1.0 4 1.0 7 1.0 2 3 4 5 1.0 6 1.0 9 1.0 5 6 7 8 1.0 11 2.0 8 9 10 1.0 14 2.0 10 11 12 1.0 13 1.0 12 13 14 15 1.0 16 1.0 15 16 ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.15459 -2.79384 0.14207 H 0.76407 -3.03161 1.1299 H 1.55373 -3.6245 -0.43405 C -1.28043 -1.87188 -1.98789 H -2.26155 -1.88604 -1.51666 H -1.10105 -2.61934 -2.75624 C 1.14757 -1.54736 -0.33177 H 1.54886 -1.3584 -1.32948 C -0.35118 -0.9799 -1.64275 H 0.61912 -1.00638 -2.14274 C 0.60762 -0.34516 0.39336 H 1.35542 0.45155 0.51754 H 0.23071 -0.5822 1.397 C -0.51297 0.07912 -0.58684 H -0.34654 1.09595 -0.97119 H -1.50894 0.07647 -0.12471 Iteration 1 RMS(Cart)= 0.09295587 RMS(Int)= 0.98752797 Iteration 2 RMS(Cart)= 0.05233723 RMS(Int)= 0.98071061 Iteration 3 RMS(Cart)= 0.04914259 RMS(Int)= 0.97663016 Iteration 4 RMS(Cart)= 0.04509878 RMS(Int)= 0.97459194 Iteration 5 RMS(Cart)= 0.03964110 RMS(Int)= 0.97428612 Iteration 6 RMS(Cart)= 0.03525389 RMS(Int)= 0.97527514 Iteration 7 RMS(Cart)= 0.03180663 RMS(Int)= 0.97697843 Iteration 8 RMS(Cart)= 0.01740208 RMS(Int)= 0.97831913 Iteration 9 RMS(Cart)= 0.00658901 RMS(Int)= 0.97911356 Iteration 10 RMS(Cart)= 0.00512497 RMS(Int)= 0.97965778 Iteration 11 RMS(Cart)= 0.00410041 RMS(Int)= 0.98007101 Iteration 12 RMS(Cart)= 0.00328636 RMS(Int)= 0.98039265 Iteration 13 RMS(Cart)= 0.00263075 RMS(Int)= 0.98064342 Iteration 14 RMS(Cart)= 0.00210342 RMS(Int)= 0.98083817 Iteration 15 RMS(Cart)= 0.00168088 RMS(Int)= 0.98098873 Iteration 16 RMS(Cart)= 0.00134339 RMS(Int)= 0.98110467 Iteration 17 RMS(Cart)= 0.00107439 RMS(Int)= 0.98119369 Iteration 18 RMS(Cart)= 0.00086019 RMS(Int)= 0.98126190 Iteration 19 RMS(Cart)= 0.00068965 RMS(Int)= 0.98131410 Iteration 20 RMS(Cart)= 0.00055377 RMS(Int)= 0.98135402 Iteration 21 RMS(Cart)= 0.00044539 RMS(Int)= 0.98138455 Iteration 22 RMS(Cart)= 0.00035881 RMS(Int)= 0.98140790 Iteration 23 RMS(Cart)= 0.00028953 RMS(Int)= 0.98142577 Iteration 24 RMS(Cart)= 0.00023400 RMS(Int)= 0.98143947 Iteration 25 RMS(Cart)= 0.00018941 RMS(Int)= 0.98144997 Iteration 26 RMS(Cart)= 0.00015353 RMS(Int)= 0.98145805 Iteration 27 RMS(Cart)= 0.00012462 RMS(Int)= 0.98146426 Iteration 28 RMS(Cart)= 0.00010129 RMS(Int)= 0.98146904 Iteration 29 RMS(Cart)= 0.00008243 RMS(Int)= 0.98147274 Iteration 30 RMS(Cart)= 0.00006716 RMS(Int)= 0.98147560 Iteration 31 RMS(Cart)= 0.00005478 RMS(Int)= 0.98147782 Iteration 32 RMS(Cart)= 0.00004473 RMS(Int)= 0.98147954 Iteration 33 RMS(Cart)= 0.00003656 RMS(Int)= 0.98148088 Iteration 34 RMS(Cart)= 0.00002991 RMS(Int)= 0.98148192 Iteration 35 RMS(Cart)= 0.00002450 RMS(Int)= 0.98148274 Iteration 36 RMS(Cart)= 0.00002009 RMS(Int)= 0.98148338 Iteration 37 RMS(Cart)= 0.00001649 RMS(Int)= 0.98148388 Iteration 38 RMS(Cart)= 0.00001354 RMS(Int)= 0.98148427 Iteration 39 RMS(Cart)= 0.00001114 RMS(Int)= 0.98148458 Iteration 40 RMS(Cart)= 0.00000917 RMS(Int)= 0.98148483 Iteration 41 RMS(Cart)= 0.00000755 RMS(Int)= 0.98148502 Iteration 42 RMS(Cart)= 0.00000623 RMS(Int)= 0.98148518 Iteration 43 RMS(Cart)= 0.00000514 RMS(Int)= 0.98148530 Iteration 44 RMS(Cart)= 0.00000425 RMS(Int)= 0.98148539 Iteration 45 RMS(Cart)= 0.00000351 RMS(Int)= 0.98148547 Iteration 46 RMS(Cart)= 0.00000291 RMS(Int)= 0.98148553 Iteration 47 RMS(Cart)= 0.00000241 RMS(Int)= 0.98148558 Iteration 48 RMS(Cart)= 0.00000200 RMS(Int)= 0.98148562 Iteration 49 RMS(Cart)= 0.00000166 RMS(Int)= 0.98148565 Iteration 50 RMS(Cart)= 0.00000138 RMS(Int)= 0.98148568 Iteration 51 RMS(Cart)= 0.00000115 RMS(Int)= 0.98148570 Iteration 52 RMS(Cart)= 0.00000096 RMS(Int)= 0.98148571 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.98148572 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.98148573 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.98148574 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.98148575 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.98148576 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.98148576 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.98148576 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.98148577 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.98148577 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0749 2.0659 -0.0089 -0.0089 2 2.0781 2.0660 -0.0122 -0.0122 1.0000 3 2.9254 4.6287 1.7157 1.7032 0.9927 4 2.8425 2.6783 -0.1613 -0.1642 1.0184 5 2.0781 2.0676 -0.0106 -0.0106 1.0000 6 2.0749 2.0643 -0.0105 -0.0105 1.0000 7 2.8425 2.6883 -0.1613 -0.1543 0.9564 8 2.0633 2.0633 0.0000 0.0000 9 2.5200 2.6716 0.1613 0.1516 0.9398 10 2.0633 2.0633 0.0000 0.0000 11 2.5200 2.6869 0.1613 0.1669 1.0347 12 2.0570 2.0676 0.0106 0.0106 1.0000 13 2.0538 2.0643 0.0105 0.0105 1.0000 14 6.3569 4.6536 -1.7157 -1.7033 0.9927 15 2.0538 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 1.8615 1.9318 0.0857 0.0703 0.8201 18 1.9708 2.0245 -0.0079 0.0537 19 1.9729 2.0716 0.0752 0.0987 1.3132 20 1.9446 1.8885 -0.1168 -0.0561 0.4798 21 1.9707 2.0722 0.0781 0.1014 1.2982 22 1.7453 1.4125 -0.3404 -0.3328 0.9776 23 1.9446 1.9236 0.0052 -0.0210 24 1.9708 1.7962 -0.1300 -0.1747 1.3442 25 1.7453 1.4174 -0.3404 -0.3279 0.9633 26 1.8615 1.8538 0.0857 -0.0077 -0.0900 27 1.9707 2.1729 0.0762 0.2022 2.6523 28 1.9729 2.1711 0.0771 0.1982 2.5720 29 2.0198 2.0230 0.0284 0.0032 0.1121 30 2.1866 2.1957 0.0000 0.0091 31 2.0766 2.0604 -0.0284 -0.0162 0.5709 32 2.0198 2.0585 0.0284 0.0387 1.3627 33 2.1866 2.1876 0.0000 0.0009 34 2.0766 2.0356 -0.0284 -0.0410 1.4458 35 2.1232 2.1659 -0.0762 0.0427 -0.5603 36 2.1270 2.1638 -0.0771 0.0368 -0.4771 37 1.0645 1.4578 0.3404 0.3933 1.1554 38 2.0329 1.8456 -0.0857 -0.1874 2.1860 39 1.9550 1.9263 -0.0052 -0.0286 40 1.7109 1.7984 0.1300 0.0875 0.6730 41 1.0645 1.3623 0.3404 0.2978 0.8748 42 2.1270 2.1209 -0.0781 -0.0061 0.0782 43 2.1232 2.1041 -0.0752 -0.0191 0.2546 44 1.7109 1.7563 0.1168 0.0454 0.3885 45 1.9550 1.8929 0.0079 -0.0620 46 2.0329 2.0098 -0.0857 -0.0231 0.2699 47 -2.0946 -2.0995 1.0473 -0.0049 -0.0047 48 0.0000 -0.1284 -1.0722 -0.1284 0.1197 49 2.1013 2.0260 -0.0469 -0.0754 1.6081 50 0.0000 0.0828 1.0722 0.0828 0.0772 51 2.0946 2.0539 -1.0473 -0.0407 0.0388 52 -2.0873 -2.0750 -0.0219 0.0123 -0.5631 53 2.0873 2.1314 -2.0475 0.0441 -0.0215 54 -2.1013 -2.1807 2.1162 -0.0794 -0.0375 55 0.0000 -0.0263 0.0000 -0.0263 56 3.1255 3.0795 -3.1326 -0.0460 0.0147 57 -0.0301 -0.1610 0.0088 -0.1309 58 1.0103 0.6467 -0.5018 -0.3636 0.7246 59 -2.1453 -2.5938 2.6396 -0.4485 -0.1699 60 -1.0579 -1.2009 -0.1744 -0.1431 0.8203 61 2.0698 1.8418 -0.1746 -0.2280 1.3058 62 1.0579 1.2693 0.1744 0.2115 1.2125 63 -2.0698 -1.9335 0.1746 0.1363 0.7806 64 -1.0103 -0.6250 2.0750 0.3852 0.1856 65 2.1453 2.4553 -1.0664 0.3101 -0.2908 66 -3.1255 3.0091 1.5593 6.1346 3.9341 67 0.0301 -0.1937 -1.5820 -0.2238 0.1414 68 0.0125 0.0789 1.0664 0.0664 0.0623 69 -3.1340 2.6683 1.5820 5.8023 3.6676 70 -1.7205 -1.8454 -0.1746 -0.1249 0.7153 71 3.1398 3.1197 -2.0750 -0.0200 0.0097 72 -0.0068 -0.5741 -1.5593 -0.5673 0.3638 73 1.4067 1.1954 -0.1744 -0.2113 1.2118 74 1.7205 1.9254 0.1746 0.2049 1.1733 75 3.1340 -2.6954 -2.6396 -5.8294 2.2084 76 -0.0125 0.1010 -0.0088 0.1136 77 -1.4067 -1.2767 0.1744 0.1300 0.7456 78 0.0068 0.3857 0.5018 0.3789 0.7552 79 -3.1398 -3.1011 3.1326 0.0387 0.0124 80 0.0000 -0.0069 0.0000 -0.0069 81 -2.1312 -2.1059 0.0219 0.0252 1.1516 82 2.0076 2.0613 0.0469 0.0537 1.1465 83 -2.0076 -2.1718 2.0475 -0.1642 -0.0802 84 2.1444 2.0124 -1.0722 -0.1320 0.1231 85 0.0000 -0.1035 -1.0473 -0.1035 0.0989 86 2.1312 2.1475 -2.1162 0.0163 -0.0077 87 0.0000 0.0485 1.0473 0.0485 0.0463 88 -2.1444 -2.0675 1.0722 0.0770 0.0718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 2.4494 1.5481 3.3639 estimate D2E/DX2 ! ! R4 R(1,7) 1.4173 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(4,5) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R6 R(4,6) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R7 R(4,9) 1.4226 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R9 R(7,11) 1.4137 1.3335 1.5042 estimate D2E/DX2 ! ! R10 R(9,10) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R11 R(9,14) 1.4218 1.3335 1.5042 estimate D2E/DX2 ! ! R12 R(11,12) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R13 R(11,13) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R14 R(11,14) 2.4626 3.3639 1.5481 estimate D2E/DX2 ! ! R15 R(14,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(14,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.6839 106.6561 116.4789 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.9968 112.9205 112.0107 estimate D2E/DX2 ! ! A3 A(2,1,7) 118.6935 113.037 121.6515 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2053 111.4174 98.0286 estimate D2E/DX2 ! ! A5 A(3,1,7) 118.727 112.9146 121.8691 estimate D2E/DX2 ! ! A6 A(4,1,7) 80.9309 100.0 60.9893 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.2138 111.4174 112.0107 estimate D2E/DX2 ! ! A8 A(1,4,6) 102.9119 112.9205 98.0286 estimate D2E/DX2 ! ! A9 A(1,4,9) 81.2107 100.0 60.9893 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.214 106.6561 116.4789 estimate D2E/DX2 ! ! A11 A(5,4,9) 124.5008 112.9146 121.6515 estimate D2E/DX2 ! ! A12 A(6,4,9) 124.3949 113.037 121.8691 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.9109 115.7286 118.981 estimate D2E/DX2 ! ! A14 A(1,7,11) 125.8049 125.2857 125.2857 estimate D2E/DX2 ! ! A15 A(8,7,11) 118.0525 118.981 115.7286 estimate D2E/DX2 ! ! A16 A(4,9,10) 117.9446 115.7286 118.981 estimate D2E/DX2 ! ! A17 A(4,9,14) 125.339 125.2857 125.2857 estimate D2E/DX2 ! ! A18 A(10,9,14) 116.6298 118.981 115.7286 estimate D2E/DX2 ! ! A19 A(7,11,12) 124.0991 121.6515 112.9146 estimate D2E/DX2 ! ! A20 A(7,11,13) 123.9759 121.8691 113.037 estimate D2E/DX2 ! ! A21 A(7,11,14) 83.5264 60.9893 100.0 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.7426 116.4789 106.6561 estimate D2E/DX2 ! ! A23 A(12,11,14) 110.3714 112.0107 111.4174 estimate D2E/DX2 ! ! A24 A(13,11,14) 103.0396 98.0286 112.9205 estimate D2E/DX2 ! ! A25 A(9,14,11) 78.0532 60.9893 100.0 estimate D2E/DX2 ! ! A26 A(9,14,15) 121.519 121.8691 112.9146 estimate D2E/DX2 ! ! A27 A(9,14,16) 120.555 121.6515 113.037 estimate D2E/DX2 ! ! A28 A(11,14,15) 100.6292 98.0286 111.4174 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.4579 112.0107 112.9205 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.1532 116.4789 106.6561 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.2909 -120.009 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -7.3563 0.0 -122.8676 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 116.0786 120.3966 115.0264 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 4.7434 0.0 122.8676 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 117.678 120.009 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -118.8871 -119.5943 -122.106 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 122.1222 119.5943 -115.0264 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -124.9431 -120.3966 122.106 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -1.5083 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 176.4424 179.0752 -179.8958 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -9.224 -1.7241 -0.7189 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 37.0517 57.8834 0.387 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -148.6147 -122.9159 179.5638 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -68.8088 -60.6125 -80.597 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 105.5249 118.5882 98.5798 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 72.7281 60.6125 80.597 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -110.7786 -118.5882 -98.5798 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -35.8127 -57.8834 179.8958 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 140.6807 122.9159 0.7189 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 172.4093 -179.0752 -0.387 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -11.0974 1.7241 -179.5638 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 4.5229 0.7189 122.9159 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 152.8821 -179.5638 1.7241 estimate D2E/DX2 ! ! D24 D(1,7,11,14) -105.7356 -98.5798 -118.5882 estimate D2E/DX2 ! ! D25 D(8,7,11,12) 178.7474 179.8958 -57.8834 estimate D2E/DX2 ! ! D26 D(8,7,11,13) -32.8935 -0.387 -179.0752 estimate D2E/DX2 ! ! D27 D(8,7,11,14) 68.4888 80.597 60.6125 estimate D2E/DX2 ! ! D28 D(4,9,14,11) 110.3182 98.5798 118.5882 estimate D2E/DX2 ! ! D29 D(4,9,14,15) -154.4372 179.5638 -122.9159 estimate D2E/DX2 ! ! D30 D(4,9,14,16) 5.7879 -0.7189 -1.7241 estimate D2E/DX2 ! ! D31 D(10,9,14,11) -73.1471 -80.597 -60.6125 estimate D2E/DX2 ! ! D32 D(10,9,14,15) 22.0975 0.387 57.8834 estimate D2E/DX2 ! ! D33 D(10,9,14,16) -177.6774 -179.8958 179.0752 estimate D2E/DX2 ! ! D34 D(7,11,14,9) -0.3963 0.0 0.0 estimate D2E/DX2 ! ! D35 D(7,11,14,15) -120.6597 -122.106 -119.5943 estimate D2E/DX2 ! ! D36 D(7,11,14,16) 118.1049 115.0264 120.3966 estimate D2E/DX2 ! ! D37 D(12,11,14,9) -124.4337 -115.0264 119.5943 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 115.3029 122.8676 0.0 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -5.9324 0.0 -120.009 estimate D2E/DX2 ! ! D40 D(13,11,14,9) 123.0419 122.106 -120.3966 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 2.7785 0.0 120.009 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -118.4568 -122.8676 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808875 0.275522 -0.879345 2 1 0 -1.818620 0.255208 -0.460813 3 1 0 -0.568260 1.272071 -1.259146 4 6 0 0.991667 -0.424920 0.626269 5 1 0 1.712802 0.387479 0.756828 6 1 0 0.479374 -0.535021 1.584802 7 6 0 -0.346300 -0.856522 -1.595745 8 1 0 0.644514 -0.764567 -2.045195 9 6 0 1.107651 -1.456796 -0.346114 10 1 0 1.530464 -1.197937 -1.318943 11 6 0 -0.999785 -2.107504 -1.677153 12 1 0 -1.983291 -2.315047 -1.245047 13 1 0 -0.892948 -2.798605 -2.516389 14 6 0 0.782216 -2.824887 -0.136308 15 1 0 1.248880 -3.620003 -0.723906 16 1 0 0.320386 -3.149022 0.800077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093278 1.798540 0.000000 4 C 2.449376 3.089019 2.977909 0.000000 5 H 3.008064 3.737791 3.170157 1.094108 0.000000 6 H 2.896305 3.176441 3.528620 1.092406 1.748683 7 C 1.417296 2.166042 2.166443 2.629408 3.364824 8 H 2.133854 3.101167 2.497316 2.715253 3.212442 9 C 2.637865 3.392223 3.330018 1.422585 2.232496 10 H 2.799435 3.750251 3.241784 2.161414 2.618323 11 C 2.520270 2.780716 3.432561 3.478898 4.416711 12 H 2.867758 2.692276 3.856155 3.990587 4.997224 13 H 3.483854 3.795792 4.272762 4.366057 5.258803 14 C 3.563174 4.044334 4.457536 2.526903 3.461644 15 H 4.408359 4.949347 5.246034 3.478173 4.297408 16 H 3.977837 4.213546 4.957434 2.810971 3.800991 6 7 8 9 10 6 H 0.000000 7 C 3.301663 0.000000 8 H 3.640995 1.091867 0.000000 9 C 2.229986 2.008950 1.892235 0.000000 10 H 3.158478 1.927545 1.224810 1.091867 0.000000 11 C 3.911645 1.413728 2.154682 2.576116 2.712525 12 H 4.152260 2.220365 3.154296 3.331456 3.687800 13 H 4.881275 2.217678 2.592899 3.242367 3.141487 14 C 2.880524 2.697771 2.812069 1.421830 2.146035 15 H 3.929298 3.307799 3.203839 2.200486 2.509933 16 H 2.733875 3.382305 3.726427 2.190244 3.124303 11 12 13 14 15 11 C 0.000000 12 H 1.094108 0.000000 13 H 1.092406 1.743269 0.000000 14 C 2.462595 3.022792 2.910610 0.000000 15 H 2.872773 3.524404 2.911205 1.093278 0.000000 16 H 2.994040 3.191390 3.548791 1.093237 1.845657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492519 0.951165 0.203213 2 1 0 -1.953535 0.863979 1.190649 3 1 0 -2.021370 1.688948 -0.406089 4 6 0 0.893083 1.505851 0.177336 5 1 0 1.057358 2.443522 -0.361977 6 1 0 1.106052 1.716813 1.227808 7 6 0 -0.997564 -0.220247 -0.422519 8 1 0 -0.601395 -0.091024 -1.431740 9 6 0 0.963966 0.213569 -0.413200 10 1 0 0.608453 0.099692 -1.439269 11 6 0 -0.872681 -1.491610 0.183010 12 1 0 -1.216019 -1.725306 1.195225 13 1 0 -0.905332 -2.435293 -0.366306 14 6 0 1.527312 -0.940079 0.197815 15 1 0 1.927415 -1.764733 -0.398104 16 1 0 1.868804 -0.908490 1.235867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2619551 3.7747612 2.3050447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0598907230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.409635111 A.U. after 16 cycles Convg = 0.9513D-08 -V/T = 2.0027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18561 -11.18111 -11.17966 -11.17614 -11.17467 Alpha occ. eigenvalues -- -11.17141 -1.10661 -1.01417 -0.92322 -0.87923 Alpha occ. eigenvalues -- -0.82435 -0.71610 -0.66483 -0.61153 -0.59854 Alpha occ. eigenvalues -- -0.57076 -0.53956 -0.53306 -0.50790 -0.48147 Alpha occ. eigenvalues -- -0.44189 -0.26406 -0.25277 Alpha virt. eigenvalues -- 0.09304 0.10999 0.23770 0.29503 0.30066 Alpha virt. eigenvalues -- 0.31502 0.34669 0.34816 0.35637 0.35674 Alpha virt. eigenvalues -- 0.36821 0.38918 0.48768 0.50445 0.54333 Alpha virt. eigenvalues -- 0.58241 0.62476 0.82655 0.87053 0.94506 Alpha virt. eigenvalues -- 0.97476 0.98281 1.02239 1.03428 1.03497 Alpha virt. eigenvalues -- 1.05140 1.06092 1.11532 1.15372 1.21761 Alpha virt. eigenvalues -- 1.23015 1.24963 1.26009 1.30000 1.31643 Alpha virt. eigenvalues -- 1.33929 1.34645 1.35682 1.36095 1.37273 Alpha virt. eigenvalues -- 1.43088 1.44990 1.59088 1.60911 1.68284 Alpha virt. eigenvalues -- 1.76419 1.76864 2.04287 2.10831 2.30498 Alpha virt. eigenvalues -- 2.93113 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258600 0.391121 0.388804 0.057865 -0.000697 -0.002145 2 H 0.391121 0.484447 -0.030179 -0.000374 0.000014 -0.000204 3 H 0.388804 -0.030179 0.482615 -0.001549 -0.000119 0.000032 4 C 0.057865 -0.000374 -0.001549 5.247757 0.384761 0.387509 5 H -0.000697 0.000014 -0.000119 0.384761 0.476195 -0.034899 6 H -0.002145 -0.000204 0.000032 0.387509 -0.034899 0.477938 7 C 0.446087 -0.053023 -0.049693 -0.056722 0.000376 0.001049 8 H -0.049422 0.002392 -0.002194 0.001361 0.000132 -0.000105 9 C -0.048819 0.001203 0.000494 0.462797 -0.040883 -0.044003 10 H 0.002734 -0.000106 0.000125 -0.043624 -0.001543 0.001817 11 C -0.072930 0.000027 0.002094 -0.004151 -0.000018 0.000206 12 H -0.000398 0.001434 0.000009 0.000095 0.000001 -0.000016 13 H 0.001845 0.000003 -0.000049 -0.000018 0.000000 0.000001 14 C -0.002521 0.000092 -0.000018 -0.070071 0.001552 0.000147 15 H -0.000030 0.000001 0.000000 0.001739 -0.000042 0.000021 16 H 0.000096 -0.000014 0.000001 0.000989 -0.000006 0.001144 7 8 9 10 11 12 1 C 0.446087 -0.049422 -0.048819 0.002734 -0.072930 -0.000398 2 H -0.053023 0.002392 0.001203 -0.000106 0.000027 0.001434 3 H -0.049693 -0.002194 0.000494 0.000125 0.002094 0.000009 4 C -0.056722 0.001361 0.462797 -0.043624 -0.004151 0.000095 5 H 0.000376 0.000132 -0.040883 -0.001543 -0.000018 0.000001 6 H 0.001049 -0.000105 -0.044003 0.001817 0.000206 -0.000016 7 C 5.806647 0.423292 -0.488922 -0.047464 0.495614 -0.043131 8 H 0.423292 0.514533 -0.047066 -0.028624 -0.047401 0.001897 9 C -0.488922 -0.047066 5.809213 0.415592 -0.058047 0.000982 10 H -0.047464 -0.028624 0.415592 0.493409 0.002344 -0.000105 11 C 0.495614 -0.047401 -0.058047 0.002344 5.281671 0.388971 12 H -0.043131 0.001897 0.000982 -0.000105 0.388971 0.482617 13 H -0.042558 -0.001592 0.000499 0.000194 0.385425 -0.036237 14 C -0.053649 0.002709 0.484843 -0.045594 0.007677 -0.000419 15 H 0.000879 0.000068 -0.046387 -0.000684 0.000067 0.000002 16 H 0.001026 -0.000090 -0.049886 0.001901 -0.000568 -0.000174 13 14 15 16 1 C 0.001845 -0.002521 -0.000030 0.000096 2 H 0.000003 0.000092 0.000001 -0.000014 3 H -0.000049 -0.000018 0.000000 0.000001 4 C -0.000018 -0.070071 0.001739 0.000989 5 H 0.000000 0.001552 -0.000042 -0.000006 6 H 0.000001 0.000147 0.000021 0.001144 7 C -0.042558 -0.053649 0.000879 0.001026 8 H -0.001592 0.002709 0.000068 -0.000090 9 C 0.000499 0.484843 -0.046387 -0.049886 10 H 0.000194 -0.045594 -0.000684 0.001901 11 C 0.385425 0.007677 0.000067 -0.000568 12 H -0.036237 -0.000419 0.000002 -0.000174 13 H 0.483383 -0.000965 -0.000112 0.000026 14 C -0.000965 5.252143 0.387753 0.391386 15 H -0.000112 0.387753 0.461239 -0.023247 16 H 0.000026 0.391386 -0.023247 0.463978 Mulliken atomic charges: 1 1 C -0.370191 2 H 0.203165 3 H 0.209628 4 C -0.368363 5 H 0.215178 6 H 0.211507 7 C -0.339807 8 H 0.230111 9 C -0.351610 10 H 0.249627 11 C -0.380980 12 H 0.204474 13 H 0.210156 14 C -0.355065 15 H 0.218732 16 H 0.213440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042602 4 C 0.058321 7 C -0.109697 9 C -0.101983 11 C 0.033649 14 C 0.077106 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 607.8726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1855 Y= -0.1675 Z= -0.2604 Tot= 0.3609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6223 YY= -36.9586 ZZ= -37.0690 XY= -1.4355 XZ= -0.0783 YZ= -0.1468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7390 YY= 1.9247 ZZ= 1.8143 XY= -1.4355 XZ= -0.0783 YZ= -0.1468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4689 YYY= -1.2974 ZZZ= 0.4730 XYY= 1.7873 XXY= 0.4923 XXZ= 5.4524 XZZ= 0.3466 YZZ= -0.1237 YYZ= -1.2352 XYZ= 2.1940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.0628 YYYY= -330.6056 ZZZZ= -91.4478 XXXY= -21.7294 XXXZ= -0.8885 YYYX= 7.8891 YYYZ= 0.1407 ZZZX= 0.2769 ZZZY= -0.2945 XXYY= -112.6599 XXZZ= -78.2182 YYZZ= -72.5729 XXYZ= -1.1811 YYXZ= -0.5955 ZZXY= -0.6464 N-N= 2.260598907230D+02 E-N=-9.897311347603D+02 KE= 2.307893455696D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005103817 -0.023482893 -0.028483589 2 1 0.015015554 -0.006890691 0.004732536 3 1 0.014154711 -0.012544004 0.013052305 4 6 -0.005463913 -0.016163795 -0.004589260 5 1 -0.011857469 -0.003231501 -0.026763907 6 1 0.000385425 -0.016035230 -0.015134956 7 6 -0.125939201 0.025470795 -0.079262421 8 1 -0.064999658 0.017697591 -0.037248986 9 6 0.110117543 -0.071085672 0.121286118 10 1 0.042305356 -0.023408933 0.057010374 11 6 -0.010688771 0.034729770 -0.015787491 12 1 0.013960548 0.015479187 0.008487747 13 1 0.023813212 0.007332470 0.012055490 14 6 0.013598589 0.048969539 0.005207763 15 1 -0.013480565 0.015097502 -0.002339356 16 1 0.004182456 0.008065867 -0.012222370 ------------------------------------------------------------------- Cartesian Forces: Max 0.125939201 RMS 0.039836251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103926763 RMS 0.035730422 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00736 0.01751 0.01821 0.01893 0.03172 Eigenvalues --- 0.03254 0.03768 0.03858 0.04854 0.04888 Eigenvalues --- 0.05067 0.05263 0.05498 0.05848 0.06996 Eigenvalues --- 0.07606 0.07637 0.07735 0.08059 0.08770 Eigenvalues --- 0.08950 0.10057 0.10189 0.12548 0.15924 Eigenvalues --- 0.15969 0.17517 0.21941 0.34341 0.34342 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34535 Eigenvalues --- 0.34536 0.34598 0.34598 0.38052 0.40407 Eigenvalues --- 0.42103 0.427621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D2 D39 D1 D38 D5 1 0.22901 0.22410 0.22189 0.22175 0.22069 D42 D41 D4 D3 D8 1 0.21909 0.21675 0.21357 0.20321 0.19930 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00286 0.00286 0.02161 0.05263 2 R2 -0.00388 0.00388 0.00549 0.01751 3 R3 0.54672 -0.54672 0.02072 0.01821 4 R4 -0.05100 0.05100 0.02492 0.01893 5 R5 -0.00338 0.00338 0.06507 0.03172 6 R6 -0.00336 0.00336 0.01431 0.03254 7 R7 -0.05149 0.05149 -0.01003 0.03768 8 R8 0.00000 0.00000 0.06828 0.03858 9 R9 0.04814 -0.04814 0.00548 0.04854 10 R10 0.00000 0.00000 0.00404 0.04888 11 R11 0.05444 -0.05444 -0.00848 0.05067 12 R12 0.00338 -0.00338 -0.00016 0.00736 13 R13 0.00336 -0.00336 -0.00046 0.05498 14 R14 -0.54679 0.54679 -0.00148 0.05848 15 R15 0.00388 -0.00388 -0.00484 0.06996 16 R16 0.00286 -0.00286 -0.00539 0.07606 17 A1 0.01890 -0.01890 0.00535 0.07637 18 A2 0.01244 -0.01244 0.00996 0.07735 19 A3 0.03340 -0.03340 -0.00213 0.08059 20 A4 -0.01143 0.01143 -0.00222 0.08770 21 A5 0.02400 -0.02400 -0.00765 0.08950 22 A6 -0.11746 0.11746 -0.03804 0.10057 23 A7 0.03466 -0.03466 -0.06996 0.10189 24 A8 -0.09512 0.09512 -0.01543 0.12548 25 A9 -0.09088 0.09088 0.00061 0.15924 26 A10 -0.07068 0.07068 -0.00151 0.15969 27 A11 0.08263 -0.08263 -0.00137 0.17517 28 A12 0.06514 -0.06514 0.06167 0.21941 29 A13 -0.00243 0.00243 -0.00046 0.34341 30 A14 0.01203 -0.01203 -0.00903 0.34342 31 A15 -0.01168 0.01168 0.00102 0.34436 32 A16 0.00891 -0.00891 -0.01002 0.34437 33 A17 0.00536 -0.00536 -0.00081 0.34441 34 A18 -0.01497 0.01497 -0.00939 0.34441 35 A19 0.02431 -0.02431 -0.00013 0.34535 36 A20 0.01550 -0.01550 -0.00828 0.34536 37 A21 0.14350 -0.14350 -0.01998 0.34598 38 A22 -0.13547 0.13547 -0.02108 0.34598 39 A23 0.01020 -0.01020 -0.01232 0.38052 40 A24 0.04834 -0.04834 -0.00926 0.40407 41 A25 0.07357 -0.07357 -0.01918 0.42103 42 A26 -0.01075 0.01075 -0.07171 0.42762 43 A27 -0.00547 0.00547 0.000001000.00000 44 A28 0.03104 -0.03104 0.000001000.00000 45 A29 -0.01054 0.01054 0.000001000.00000 46 A30 -0.01516 0.01516 0.000001000.00000 47 D1 0.03632 -0.03632 0.000001000.00000 48 D2 -0.07748 0.07748 0.000001000.00000 49 D3 -0.02308 0.02308 0.000001000.00000 50 D4 0.06141 -0.06141 0.000001000.00000 51 D5 -0.05239 0.05239 0.000001000.00000 52 D6 0.00202 -0.00202 0.000001000.00000 53 D7 0.05298 -0.05298 0.000001000.00000 54 D8 -0.06081 0.06081 0.000001000.00000 55 D9 -0.00641 0.00641 0.000001000.00000 56 D10 -0.00831 0.00831 0.000001000.00000 57 D11 -0.03439 0.03439 0.000001000.00000 58 D12 -0.12859 0.12859 0.000001000.00000 59 D13 -0.15466 0.15466 0.000001000.00000 60 D14 -0.05370 0.05370 0.000001000.00000 61 D15 -0.07977 0.07977 0.000001000.00000 62 D16 0.04103 -0.04103 0.000001000.00000 63 D17 0.02644 -0.02644 0.000001000.00000 64 D18 0.05451 -0.05451 0.000001000.00000 65 D19 0.03992 -0.03992 0.000001000.00000 66 D20 -0.13763 0.13763 0.000001000.00000 67 D21 -0.15222 0.15222 0.000001000.00000 68 D22 0.06847 -0.06847 0.000001000.00000 69 D23 -0.19858 0.19858 0.000001000.00000 70 D24 -0.04460 0.04460 0.000001000.00000 71 D25 0.04240 -0.04240 0.000001000.00000 72 D26 -0.22466 0.22466 0.000001000.00000 73 D27 -0.07068 0.07068 0.000001000.00000 74 D28 0.05743 -0.05743 0.000001000.00000 75 D29 0.13972 -0.13972 0.000001000.00000 76 D30 0.02850 -0.02850 0.000001000.00000 77 D31 0.04376 -0.04376 0.000001000.00000 78 D32 0.12604 -0.12604 0.000001000.00000 79 D33 0.01482 -0.01482 0.000001000.00000 80 D34 -0.00147 0.00147 0.000001000.00000 81 D35 0.00686 -0.00686 0.000001000.00000 82 D36 0.01287 -0.01287 0.000001000.00000 83 D37 -0.08201 0.08201 0.000001000.00000 84 D38 -0.07368 0.07368 0.000001000.00000 85 D39 -0.06767 0.06767 0.000001000.00000 86 D40 0.04434 -0.04434 0.000001000.00000 87 D41 0.05267 -0.05267 0.000001000.00000 88 D42 0.05868 -0.05868 0.000001000.00000 RFO step: Lambda0=6.036668808D-02 Lambda=-1.21791615D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.122 Iteration 1 RMS(Cart)= 0.03698814 RMS(Int)= 0.00282527 Iteration 2 RMS(Cart)= 0.00397905 RMS(Int)= 0.00037750 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00037749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01193 0.00000 -0.00255 -0.00255 2.06337 R2 2.06600 -0.01285 0.00000 -0.00303 -0.00303 2.06297 R3 4.62865 0.09066 0.00000 0.22623 0.22622 4.85487 R4 2.67830 -0.06356 0.00000 -0.02455 -0.02432 2.65398 R5 2.06756 -0.01341 0.00000 -0.00293 -0.00293 2.06463 R6 2.06435 -0.01184 0.00000 -0.00271 -0.00271 2.06164 R7 2.68830 -0.06815 0.00000 -0.02551 -0.02575 2.66255 R8 2.06333 -0.04216 0.00000 -0.00552 -0.00552 2.05781 R9 2.67156 -0.07632 0.00000 0.00830 0.00861 2.68017 R10 2.06333 -0.03996 0.00000 -0.00523 -0.00523 2.05810 R11 2.68687 -0.09242 0.00000 0.00823 0.00792 2.69479 R12 2.06756 -0.01213 0.00000 -0.00043 -0.00043 2.06714 R13 2.06435 -0.01157 0.00000 -0.00036 -0.00036 2.06399 R14 4.65363 0.10393 0.00000 -0.15199 -0.15197 4.50166 R15 2.06600 -0.01548 0.00000 -0.00069 -0.00069 2.06530 R16 2.06592 -0.01463 0.00000 -0.00094 -0.00094 2.06498 A1 1.93180 0.01522 0.00000 0.00966 0.00951 1.94131 A2 2.02453 -0.05334 0.00000 -0.00950 -0.00920 2.01532 A3 2.07159 -0.00939 0.00000 0.00916 0.00872 2.08031 A4 1.88854 0.01281 0.00000 -0.00128 -0.00149 1.88705 A5 2.07218 -0.00810 0.00000 0.00679 0.00652 2.07869 A6 1.41251 0.04217 0.00000 -0.02844 -0.02834 1.38417 A7 1.92359 0.00575 0.00000 0.01383 0.01410 1.93769 A8 1.79615 -0.05304 0.00000 -0.04645 -0.04568 1.75047 A9 1.41739 0.04816 0.00000 -0.01863 -0.01893 1.39847 A10 1.85378 0.02145 0.00000 -0.01999 -0.02062 1.83317 A11 2.17295 -0.01162 0.00000 0.02598 0.02572 2.19867 A12 2.17110 -0.01444 0.00000 0.01918 0.01796 2.18906 A13 2.02303 -0.02683 0.00000 -0.00486 -0.00501 2.01802 A14 2.19571 0.04997 0.00000 0.01117 0.01133 2.20704 A15 2.06041 -0.02479 0.00000 -0.00760 -0.00770 2.05270 A16 2.05852 -0.02835 0.00000 -0.00113 -0.00102 2.05750 A17 2.18758 0.06190 0.00000 0.01158 0.01138 2.19895 A18 2.03557 -0.03223 0.00000 -0.01026 -0.01017 2.02541 A19 2.16594 -0.01105 0.00000 0.00505 0.00443 2.17037 A20 2.16379 -0.00963 0.00000 0.00304 0.00105 2.16484 A21 1.45781 0.03977 0.00000 0.06182 0.06174 1.51955 A22 1.84556 0.01857 0.00000 -0.04284 -0.04296 1.80260 A23 1.92634 -0.05428 0.00000 -0.01047 -0.01122 1.91513 A24 1.79838 0.01141 0.00000 0.01996 0.01956 1.81794 A25 1.36229 0.04316 0.00000 0.03802 0.03779 1.40007 A26 2.12091 -0.00239 0.00000 -0.00476 -0.00537 2.11554 A27 2.10408 -0.00932 0.00000 -0.00368 -0.00369 2.10039 A28 1.75631 0.01226 0.00000 0.01418 0.01459 1.77090 A29 1.89295 -0.05052 0.00000 -0.01633 -0.01643 1.87651 A30 2.00980 0.00934 0.00000 -0.00368 -0.00382 2.00599 D1 -2.09947 0.00504 0.00000 0.01516 0.01516 -2.08431 D2 -0.12839 0.00547 0.00000 -0.02510 -0.02519 -0.15358 D3 2.02595 0.00076 0.00000 -0.00706 -0.00667 2.01928 D4 0.08279 -0.00367 0.00000 0.01996 0.01981 0.10260 D5 2.05387 -0.00324 0.00000 -0.02031 -0.02054 2.03333 D6 -2.07497 -0.00795 0.00000 -0.00226 -0.00202 -2.07699 D7 2.13143 -0.00019 0.00000 0.01894 0.01880 2.15023 D8 -2.18067 0.00024 0.00000 -0.02133 -0.02156 -2.20223 D9 -0.02632 -0.00447 0.00000 -0.00328 -0.00303 -0.02936 D10 3.07950 -0.00512 0.00000 -0.00824 -0.00812 3.07138 D11 -0.16099 -0.02706 0.00000 -0.02451 -0.02429 -0.18528 D12 0.64667 -0.00766 0.00000 -0.04989 -0.04989 0.59678 D13 -2.59381 -0.02960 0.00000 -0.06616 -0.06606 -2.65987 D14 -1.20094 -0.04447 0.00000 -0.03344 -0.03312 -1.23407 D15 1.84176 -0.06641 0.00000 -0.04971 -0.04929 1.79247 D16 1.26934 0.04337 0.00000 0.02905 0.02909 1.29844 D17 -1.93345 0.06852 0.00000 0.03242 0.03257 -1.90088 D18 -0.62505 0.00475 0.00000 0.02304 0.02318 -0.60187 D19 2.45534 0.02990 0.00000 0.02640 0.02665 2.48199 D20 3.00911 0.01181 0.00000 -0.04048 -0.04092 2.96819 D21 -0.19369 0.03696 0.00000 -0.03712 -0.03744 -0.23112 D22 0.07894 0.02989 0.00000 0.03767 0.03785 0.11679 D23 2.66830 0.03021 0.00000 -0.05751 -0.05763 2.61066 D24 -1.84543 0.07021 0.00000 0.00770 0.00772 -1.83772 D25 3.11973 0.00755 0.00000 0.02126 0.02157 3.14130 D26 -0.57410 0.00787 0.00000 -0.07392 -0.07392 -0.64802 D27 1.19536 0.04787 0.00000 -0.00870 -0.00857 1.18679 D28 1.92542 -0.06797 0.00000 -0.00248 -0.00274 1.92268 D29 -2.69544 -0.02735 0.00000 0.03772 0.03749 -2.65795 D30 0.10102 -0.03377 0.00000 -0.00482 -0.00489 0.09612 D31 -1.27666 -0.04306 0.00000 0.00112 0.00095 -1.27570 D32 0.38567 -0.00243 0.00000 0.04132 0.04119 0.42686 D33 -3.10106 -0.00886 0.00000 -0.00123 -0.00120 -3.10226 D34 -0.00692 -0.00083 0.00000 -0.00126 -0.00133 -0.00824 D35 -2.10591 -0.00076 0.00000 0.00198 0.00144 -2.10447 D36 2.06132 0.00377 0.00000 0.00590 0.00548 2.06680 D37 -2.17178 0.00243 0.00000 -0.02845 -0.02829 -2.20007 D38 2.01242 0.00250 0.00000 -0.02521 -0.02553 1.98689 D39 -0.10354 0.00703 0.00000 -0.02128 -0.02148 -0.12502 D40 2.14749 -0.00246 0.00000 0.01472 0.01559 2.16308 D41 0.04849 -0.00240 0.00000 0.01796 0.01836 0.06685 D42 -2.06746 0.00213 0.00000 0.02188 0.02240 -2.04506 Item Value Threshold Converged? Maximum Force 0.103927 0.000450 NO RMS Force 0.035730 0.000300 NO Maximum Displacement 0.096239 0.001800 NO RMS Displacement 0.039756 0.001200 NO Predicted change in Energy=-1.897680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849013 0.293870 -0.921678 2 1 0 -1.852975 0.267697 -0.493200 3 1 0 -0.605923 1.289154 -1.298603 4 6 0 1.042595 -0.449395 0.649809 5 1 0 1.762975 0.357249 0.804918 6 1 0 0.495811 -0.525290 1.590812 7 6 0 -0.367580 -0.832845 -1.608080 8 1 0 0.612093 -0.719892 -2.069913 9 6 0 1.129622 -1.460117 -0.327963 10 1 0 1.566661 -1.200730 -1.291215 11 6 0 -0.966303 -2.118097 -1.642562 12 1 0 -1.944244 -2.355199 -1.213622 13 1 0 -0.889569 -2.805781 -2.487630 14 6 0 0.756301 -2.825755 -0.157093 15 1 0 1.231742 -3.619837 -0.738338 16 1 0 0.277682 -3.155584 0.768229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091887 0.000000 3 H 1.091676 1.801995 0.000000 4 C 2.569085 3.194529 3.088118 0.000000 5 H 3.131715 3.842945 3.302260 1.092557 0.000000 6 H 2.965162 3.238631 3.585351 1.090972 1.732689 7 C 1.404426 2.158830 2.157652 2.689552 3.431931 8 H 2.116835 3.088352 2.472802 2.766838 3.278630 9 C 2.709975 3.450874 3.393044 1.408961 2.233243 10 H 2.864589 3.806181 3.304496 2.146328 2.619086 11 C 2.520122 2.792711 3.443478 3.474940 4.423399 12 H 2.881376 2.721566 3.883250 4.003208 5.017505 13 H 3.472994 3.788426 4.273492 4.373711 5.280306 14 C 3.590777 4.060878 4.482318 2.525895 3.474245 15 H 4.436243 4.968751 5.271536 3.466184 4.298961 16 H 4.002994 4.224897 4.980787 2.814707 3.814111 6 7 8 9 10 6 H 0.000000 7 C 3.327604 0.000000 8 H 3.667738 1.088948 0.000000 9 C 2.226503 2.067314 1.962183 0.000000 10 H 3.147860 1.994250 1.322413 1.089100 0.000000 11 C 3.889669 1.418285 2.151498 2.560081 2.716784 12 H 4.143343 2.226888 3.153145 3.321779 3.696658 13 H 4.873768 2.222287 2.603923 3.248401 3.168702 14 C 2.900891 2.709273 2.848567 1.426020 2.140940 15 H 3.942430 3.328904 3.250651 2.200733 2.503981 16 H 2.764538 3.385015 3.754927 2.191357 3.118370 11 12 13 14 15 11 C 0.000000 12 H 1.093881 0.000000 13 H 1.092217 1.714194 0.000000 14 C 2.382176 2.937791 2.853189 0.000000 15 H 2.811448 3.451389 2.867520 1.092911 0.000000 16 H 2.904443 3.083067 3.476415 1.092742 1.842690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560191 0.922489 0.206893 2 1 0 -2.008283 0.823962 1.197712 3 1 0 -2.090902 1.662533 -0.395133 4 6 0 0.939765 1.513783 0.178804 5 1 0 1.112132 2.463553 -0.332966 6 1 0 1.101165 1.728720 1.236146 7 6 0 -1.030143 -0.216179 -0.421515 8 1 0 -0.659754 -0.065609 -1.434407 9 6 0 0.987270 0.235175 -0.411176 10 1 0 0.647116 0.136437 -1.441072 11 6 0 -0.815919 -1.485010 0.174896 12 1 0 -1.140445 -1.755493 1.183905 13 1 0 -0.866775 -2.431789 -0.367285 14 6 0 1.504874 -0.948041 0.193487 15 1 0 1.920126 -1.758064 -0.411396 16 1 0 1.831683 -0.937554 1.236161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2709868 3.6884785 2.2740277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2029447198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.435187266 A.U. after 15 cycles Convg = 0.7866D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017364529 -0.033822616 -0.053131357 2 1 0.014083686 -0.006168792 0.005286574 3 1 0.016065685 -0.010928562 0.015950256 4 6 0.011901597 -0.035121803 -0.000900098 5 1 -0.011977970 0.000619581 -0.031219962 6 1 -0.000480373 -0.018813311 -0.013320493 7 6 -0.102816419 0.055691382 -0.052806782 8 1 -0.051639716 0.012223788 -0.029351354 9 6 0.100891070 -0.026697607 0.116821245 10 1 0.034489657 -0.019273648 0.045669950 11 6 -0.005535088 -0.003894347 0.002322780 12 1 0.012636476 0.018543452 0.010380517 13 1 0.024539934 0.010870170 0.007085233 14 6 -0.020685976 0.033235125 -0.011318093 15 1 -0.009657099 0.015520013 -0.000072451 16 1 0.005549065 0.008017173 -0.011395964 ------------------------------------------------------------------- Cartesian Forces: Max 0.116821245 RMS 0.035404866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089370857 RMS 0.029546067 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 --- -0.12123 0.00700 0.01735 0.01765 0.01981 Eigenvalues --- 0.02831 0.03408 0.03743 0.04721 0.04900 Eigenvalues --- 0.05024 0.05561 0.05785 0.05950 0.06493 Eigenvalues --- 0.07416 0.07454 0.07744 0.08079 0.08655 Eigenvalues --- 0.08873 0.10169 0.11491 0.12559 0.15901 Eigenvalues --- 0.15970 0.17591 0.22087 0.34341 0.34343 Eigenvalues --- 0.34426 0.34436 0.34440 0.34441 0.34535 Eigenvalues --- 0.34537 0.34597 0.34598 0.38096 0.38674 Eigenvalues --- 0.40738 0.428421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 D26 D23 D21 1 0.54222 -0.52624 -0.22944 -0.20335 -0.16370 D13 D20 A22 A21 D29 1 -0.15545 -0.15358 -0.14973 0.14704 0.13281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00313 -0.00313 0.01386 -0.12123 2 R2 -0.00416 -0.00416 -0.00116 0.00700 3 R3 0.54222 0.54222 0.00510 0.01735 4 R4 -0.05028 -0.05028 0.00239 0.01765 5 R5 -0.00368 -0.00368 -0.00713 0.01981 6 R6 -0.00361 -0.00361 0.01116 0.02831 7 R7 -0.05312 -0.05312 0.00976 0.03408 8 R8 -0.00119 -0.00119 -0.00298 0.03743 9 R9 0.04599 0.04599 -0.00340 0.04721 10 R10 -0.00113 -0.00113 0.00097 0.04900 11 R11 0.05004 0.05004 0.00933 0.05024 12 R12 0.00296 0.00296 0.02730 0.05561 13 R13 0.00295 0.00295 0.04145 0.05785 14 R14 -0.52624 -0.52624 -0.01556 0.05950 15 R15 0.00335 0.00335 -0.00898 0.06493 16 R16 0.00237 0.00237 0.00290 0.07416 17 A1 0.01854 0.01854 -0.01609 0.07454 18 A2 0.00855 0.00855 -0.00021 0.07744 19 A3 0.03115 0.03115 0.00264 0.08079 20 A4 -0.01013 -0.01013 -0.00013 0.08655 21 A5 0.02145 0.02145 -0.00102 0.08873 22 A6 -0.11358 -0.11358 -0.00848 0.10169 23 A7 0.04566 0.04566 -0.07437 0.11491 24 A8 -0.10320 -0.10320 -0.03589 0.12559 25 A9 -0.08492 -0.08492 0.00065 0.15901 26 A10 -0.08331 -0.08331 -0.00121 0.15970 27 A11 0.08536 0.08536 -0.00009 0.17591 28 A12 0.06136 0.06136 0.05402 0.22087 29 A13 -0.00426 -0.00426 -0.00080 0.34341 30 A14 0.01576 0.01576 -0.00710 0.34343 31 A15 -0.01388 -0.01388 -0.00809 0.34426 32 A16 0.00790 0.00790 -0.00058 0.34436 33 A17 0.00696 0.00696 -0.00151 0.34440 34 A18 -0.01530 -0.01530 -0.00204 0.34441 35 A19 0.02286 0.02286 -0.00032 0.34535 36 A20 0.01089 0.01089 -0.00275 0.34537 37 A21 0.14704 0.14704 -0.02014 0.34597 38 A22 -0.14973 -0.14973 -0.01812 0.34598 39 A23 0.00874 0.00874 -0.01366 0.38096 40 A24 0.05054 0.05054 0.01383 0.38674 41 A25 0.06987 0.06987 -0.01244 0.40738 42 A26 -0.01296 -0.01296 -0.06691 0.42842 43 A27 -0.00579 -0.00579 0.000001000.00000 44 A28 0.03504 0.03504 0.000001000.00000 45 A29 -0.01101 -0.01101 0.000001000.00000 46 A30 -0.01631 -0.01631 0.000001000.00000 47 D1 0.04415 0.04415 0.000001000.00000 48 D2 -0.08343 -0.08343 0.000001000.00000 49 D3 -0.02048 -0.02048 0.000001000.00000 50 D4 0.06688 0.06688 0.000001000.00000 51 D5 -0.06069 -0.06069 0.000001000.00000 52 D6 0.00225 0.00225 0.000001000.00000 53 D7 0.05916 0.05916 0.000001000.00000 54 D8 -0.06841 -0.06841 0.000001000.00000 55 D9 -0.00547 -0.00547 0.000001000.00000 56 D10 -0.00792 -0.00792 0.000001000.00000 57 D11 -0.03416 -0.03416 0.000001000.00000 58 D12 -0.12921 -0.12921 0.000001000.00000 59 D13 -0.15545 -0.15545 0.000001000.00000 60 D14 -0.05688 -0.05688 0.000001000.00000 61 D15 -0.08312 -0.08312 0.000001000.00000 62 D16 0.03915 0.03915 0.000001000.00000 63 D17 0.02904 0.02904 0.000001000.00000 64 D18 0.03726 0.03726 0.000001000.00000 65 D19 0.02715 0.02715 0.000001000.00000 66 D20 -0.15358 -0.15358 0.000001000.00000 67 D21 -0.16370 -0.16370 0.000001000.00000 68 D22 0.08139 0.08139 0.000001000.00000 69 D23 -0.20335 -0.20335 0.000001000.00000 70 D24 -0.03975 -0.03975 0.000001000.00000 71 D25 0.05530 0.05530 0.000001000.00000 72 D26 -0.22944 -0.22944 0.000001000.00000 73 D27 -0.06584 -0.06584 0.000001000.00000 74 D28 0.04938 0.04938 0.000001000.00000 75 D29 0.13281 0.13281 0.000001000.00000 76 D30 0.02287 0.02287 0.000001000.00000 77 D31 0.04009 0.04009 0.000001000.00000 78 D32 0.12352 0.12352 0.000001000.00000 79 D33 0.01358 0.01358 0.000001000.00000 80 D34 -0.00163 -0.00163 0.000001000.00000 81 D35 0.00511 0.00511 0.000001000.00000 82 D36 0.01109 0.01109 0.000001000.00000 83 D37 -0.08744 -0.08744 0.000001000.00000 84 D38 -0.08071 -0.08071 0.000001000.00000 85 D39 -0.07473 -0.07473 0.000001000.00000 86 D40 0.05506 0.05506 0.000001000.00000 87 D41 0.06180 0.06180 0.000001000.00000 88 D42 0.06777 0.06777 0.000001000.00000 RFO step: Lambda0=1.565054163D-03 Lambda=-8.16974414D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.07278271 RMS(Int)= 0.00241300 Iteration 2 RMS(Cart)= 0.00322847 RMS(Int)= 0.00048933 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00048927 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 -0.01073 0.00000 -0.00765 -0.00765 2.05572 R2 2.06297 -0.01189 0.00000 -0.00854 -0.00854 2.05442 R3 4.85487 0.08937 0.00000 0.13314 0.13330 4.98817 R4 2.65398 -0.07815 0.00000 -0.05024 -0.05003 2.60395 R5 2.06463 -0.01187 0.00000 -0.00841 -0.00841 2.05622 R6 2.06164 -0.00994 0.00000 -0.00680 -0.00680 2.05484 R7 2.66255 -0.08430 0.00000 -0.05600 -0.05624 2.60631 R8 2.05781 -0.03274 0.00000 -0.02220 -0.02220 2.03561 R9 2.68017 -0.04265 0.00000 -0.02238 -0.02252 2.65765 R10 2.05810 -0.03114 0.00000 -0.02116 -0.02116 2.03694 R11 2.69479 -0.05859 0.00000 -0.03338 -0.03322 2.66157 R12 2.06714 -0.01125 0.00000 -0.00857 -0.00857 2.05857 R13 2.06399 -0.01060 0.00000 -0.00802 -0.00802 2.05598 R14 4.50166 0.06161 0.00000 0.16951 0.16935 4.67101 R15 2.06530 -0.01544 0.00000 -0.01202 -0.01202 2.05328 R16 2.06498 -0.01450 0.00000 -0.01121 -0.01121 2.05377 A1 1.94131 0.01291 0.00000 0.01300 0.01252 1.95382 A2 2.01532 -0.04295 0.00000 -0.06406 -0.06439 1.95093 A3 2.08031 -0.00571 0.00000 -0.00864 -0.00700 2.07331 A4 1.88705 0.00902 0.00000 0.00786 0.00791 1.89497 A5 2.07869 -0.00433 0.00000 -0.00488 -0.00588 2.07281 A6 1.38417 0.02807 0.00000 0.05754 0.05738 1.44155 A7 1.93769 0.00486 0.00000 0.00350 0.00435 1.94204 A8 1.75047 -0.04270 0.00000 -0.04774 -0.04686 1.70361 A9 1.39847 0.03220 0.00000 0.05646 0.05582 1.45429 A10 1.83317 0.02054 0.00000 0.03640 0.03604 1.86921 A11 2.19867 -0.00936 0.00000 -0.02233 -0.02259 2.17608 A12 2.18906 -0.01237 0.00000 -0.02438 -0.02414 2.16492 A13 2.01802 -0.01974 0.00000 -0.01358 -0.01410 2.00391 A14 2.20704 0.03473 0.00000 0.01921 0.01998 2.22702 A15 2.05270 -0.01662 0.00000 -0.00834 -0.00889 2.04381 A16 2.05750 -0.02260 0.00000 -0.01917 -0.01927 2.03823 A17 2.19895 0.04576 0.00000 0.03531 0.03454 2.23349 A18 2.02541 -0.02207 0.00000 -0.01387 -0.01397 2.01143 A19 2.17037 -0.01120 0.00000 -0.02728 -0.02677 2.14360 A20 2.16484 -0.01156 0.00000 -0.01599 -0.01614 2.14871 A21 1.51955 0.03428 0.00000 0.04074 0.03971 1.55926 A22 1.80260 0.01965 0.00000 0.04634 0.04631 1.84891 A23 1.91513 -0.04354 0.00000 -0.06006 -0.05966 1.85547 A24 1.81794 0.00762 0.00000 0.00266 0.00342 1.82136 A25 1.40007 0.04163 0.00000 0.06211 0.06156 1.46163 A26 2.11554 -0.00374 0.00000 -0.00647 -0.00721 2.10833 A27 2.10039 -0.00895 0.00000 -0.01057 -0.00951 2.09089 A28 1.77090 0.00782 0.00000 0.00564 0.00643 1.77733 A29 1.87651 -0.04171 0.00000 -0.05398 -0.05421 1.82230 A30 2.00599 0.00902 0.00000 0.01092 0.01053 2.01652 D1 -2.08431 0.00214 0.00000 0.00462 0.00421 -2.08010 D2 -0.15358 0.00641 0.00000 0.02383 0.02362 -0.12996 D3 2.01928 0.00073 0.00000 0.00878 0.00748 2.02676 D4 0.10260 -0.00502 0.00000 -0.01896 -0.01892 0.08368 D5 2.03333 -0.00075 0.00000 0.00025 0.00049 2.03381 D6 -2.07699 -0.00643 0.00000 -0.01480 -0.01565 -2.09264 D7 2.15023 -0.00237 0.00000 -0.00886 -0.00847 2.14176 D8 -2.20223 0.00189 0.00000 0.01035 0.01094 -2.19129 D9 -0.02936 -0.00378 0.00000 -0.00470 -0.00520 -0.03456 D10 3.07138 -0.00170 0.00000 -0.01563 -0.01565 3.05573 D11 -0.18528 -0.02040 0.00000 -0.04498 -0.04511 -0.23038 D12 0.59678 -0.01104 0.00000 -0.01955 -0.01964 0.57714 D13 -2.65987 -0.02974 0.00000 -0.04889 -0.04910 -2.70897 D14 -1.23407 -0.03633 0.00000 -0.05903 -0.05912 -1.29319 D15 1.79247 -0.05503 0.00000 -0.08838 -0.08858 1.70389 D16 1.29844 0.03777 0.00000 0.06790 0.06754 1.36597 D17 -1.90088 0.06066 0.00000 0.11644 0.11625 -1.78463 D18 -0.60187 0.00958 0.00000 0.02504 0.02536 -0.57651 D19 2.48199 0.03246 0.00000 0.07359 0.07407 2.55607 D20 2.96819 0.00893 0.00000 0.05102 0.05051 3.01870 D21 -0.23112 0.03181 0.00000 0.09957 0.09922 -0.13191 D22 0.11679 0.02408 0.00000 0.05270 0.05264 0.16943 D23 2.61066 0.02433 0.00000 0.07438 0.07480 2.68546 D24 -1.83772 0.05560 0.00000 0.10348 0.10347 -1.73425 D25 3.14130 0.00495 0.00000 0.02257 0.02235 -3.11954 D26 -0.64802 0.00521 0.00000 0.04426 0.04451 -0.60350 D27 1.18679 0.03647 0.00000 0.07336 0.07318 1.25997 D28 1.92268 -0.05454 0.00000 -0.10700 -0.10777 1.81491 D29 -2.65795 -0.02052 0.00000 -0.06323 -0.06380 -2.72174 D30 0.09612 -0.02973 0.00000 -0.07949 -0.07970 0.01642 D31 -1.27570 -0.03209 0.00000 -0.05943 -0.05987 -1.33558 D32 0.42686 0.00192 0.00000 -0.01567 -0.01590 0.41095 D33 -3.10226 -0.00729 0.00000 -0.03192 -0.03181 -3.13407 D34 -0.00824 -0.00081 0.00000 -0.00560 -0.00523 -0.01348 D35 -2.10447 -0.00194 0.00000 -0.00687 -0.00722 -2.11169 D36 2.06680 0.00180 0.00000 0.00101 0.00033 2.06713 D37 -2.20007 0.00586 0.00000 0.01900 0.01975 -2.18033 D38 1.98689 0.00473 0.00000 0.01773 0.01776 2.00465 D39 -0.12502 0.00847 0.00000 0.02562 0.02530 -0.09972 D40 2.16308 -0.00268 0.00000 -0.01087 -0.01020 2.15287 D41 0.06685 -0.00381 0.00000 -0.01214 -0.01219 0.05466 D42 -2.04506 -0.00007 0.00000 -0.00426 -0.00464 -2.04971 Item Value Threshold Converged? Maximum Force 0.089371 0.000450 NO RMS Force 0.029546 0.000300 NO Maximum Displacement 0.308986 0.001800 NO RMS Displacement 0.073348 0.001200 NO Predicted change in Energy=-1.028920D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873341 0.287764 -0.950694 2 1 0 -1.843415 0.246542 -0.460133 3 1 0 -0.648407 1.284047 -1.323158 4 6 0 1.073798 -0.465458 0.664522 5 1 0 1.794590 0.335781 0.814347 6 1 0 0.484606 -0.539894 1.575396 7 6 0 -0.450836 -0.803294 -1.678588 8 1 0 0.478775 -0.663413 -2.204528 9 6 0 1.217269 -1.489607 -0.248020 10 1 0 1.730170 -1.253675 -1.166248 11 6 0 -0.999306 -2.098303 -1.680202 12 1 0 -1.944367 -2.339838 -1.195229 13 1 0 -0.914746 -2.778502 -2.525111 14 6 0 0.782629 -2.823962 -0.128469 15 1 0 1.261589 -3.617937 -0.694851 16 1 0 0.250869 -3.140801 0.764837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087838 0.000000 3 H 1.087155 1.802574 0.000000 4 C 2.639624 3.206544 3.158739 0.000000 5 H 3.199302 3.855819 3.381770 1.088105 0.000000 6 H 2.984991 3.190853 3.607229 1.087373 1.749875 7 C 1.377951 2.127455 2.126584 2.815813 3.543183 8 H 2.074863 3.043599 2.416600 2.936782 3.441419 9 C 2.832569 3.525194 3.511385 1.379202 2.189512 10 H 3.033277 3.939512 3.481707 2.098531 2.540330 11 C 2.498273 2.774778 3.419197 3.530110 4.466922 12 H 2.848015 2.690710 3.850769 4.010149 5.017682 13 H 3.447099 3.778552 4.244989 4.413416 5.309542 14 C 3.619548 4.053900 4.511196 2.505225 3.449194 15 H 4.458462 4.962897 5.298331 3.438209 4.265402 16 H 3.995241 4.166614 4.974706 2.800845 3.804228 6 7 8 9 10 6 H 0.000000 7 C 3.396004 0.000000 8 H 3.781947 1.077198 0.000000 9 C 2.182566 2.302199 2.248532 0.000000 10 H 3.094758 2.285196 1.729863 1.077903 0.000000 11 C 3.902506 1.406368 2.125688 2.708294 2.903030 12 H 4.100741 2.196643 3.114595 3.408231 3.831816 13 H 4.876854 2.198468 2.553091 3.375186 3.341734 14 C 2.865125 2.829735 3.011697 1.408441 2.107277 15 H 3.902829 3.438365 3.408979 2.175180 2.455915 16 H 2.734292 3.453498 3.873825 2.164774 3.078744 11 12 13 14 15 11 C 0.000000 12 H 1.089348 0.000000 13 H 1.087976 1.738140 0.000000 14 C 2.471791 2.967973 2.937183 0.000000 15 H 2.896869 3.487416 2.964952 1.086548 0.000000 16 H 2.937338 3.049994 3.509085 1.086808 1.838451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440336 1.120649 0.205977 2 1 0 -1.831855 1.102321 1.220751 3 1 0 -1.867645 1.930690 -0.379810 4 6 0 1.188560 1.356311 0.174565 5 1 0 1.497363 2.264503 -0.339050 6 1 0 1.330558 1.527002 1.239028 7 6 0 -1.162302 -0.075115 -0.419801 8 1 0 -0.857232 0.013490 -1.449090 9 6 0 1.132672 0.106622 -0.406256 10 1 0 0.871770 0.068005 -1.451394 11 6 0 -1.077133 -1.350761 0.166154 12 1 0 -1.379799 -1.550004 1.193468 13 1 0 -1.262812 -2.270988 -0.383753 14 6 0 1.385562 -1.141062 0.196269 15 1 0 1.689319 -1.996122 -0.401387 16 1 0 1.648202 -1.188756 1.249786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3174609 3.4000459 2.1743036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6170035308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.509725758 A.U. after 15 cycles Convg = 0.9886D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020586943 -0.016715961 -0.031152138 2 1 0.011679357 -0.003582175 0.005933882 3 1 0.015316511 -0.007848505 0.014645957 4 6 -0.000652869 -0.016684360 0.010902070 5 1 -0.010679395 0.001615677 -0.026700108 6 1 0.000567919 -0.013879517 -0.009650253 7 6 -0.049122170 0.019868837 -0.024887804 8 1 -0.017067259 0.001890495 -0.015067379 9 6 0.054694071 -0.018653219 0.058404541 10 1 0.015524253 -0.006058587 0.015284270 11 6 -0.002163310 -0.004949165 0.008025680 12 1 0.010196020 0.013395054 0.007639530 13 1 0.020503314 0.008255813 0.006691044 14 6 -0.023698592 0.027693919 -0.010351249 15 1 -0.008723960 0.011468378 -0.001767286 16 1 0.004213053 0.004183319 -0.007950757 ------------------------------------------------------------------- Cartesian Forces: Max 0.058404541 RMS 0.019260594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041947416 RMS 0.013345894 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15044 0.00615 0.01236 0.01771 0.01911 Eigenvalues --- 0.02194 0.03234 0.04080 0.04884 0.05108 Eigenvalues --- 0.05353 0.05566 0.06059 0.06253 0.07189 Eigenvalues --- 0.07437 0.07806 0.07837 0.08186 0.08357 Eigenvalues --- 0.08610 0.10254 0.12123 0.15358 0.15978 Eigenvalues --- 0.16340 0.17800 0.31354 0.34320 0.34342 Eigenvalues --- 0.34404 0.34436 0.34440 0.34441 0.34527 Eigenvalues --- 0.34535 0.34598 0.37143 0.38491 0.39403 Eigenvalues --- 0.41140 0.504391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 D26 D23 D13 1 0.58188 -0.49820 -0.22110 -0.18743 -0.16858 A21 A22 D21 D20 D12 1 0.15583 -0.14022 -0.13957 -0.13942 -0.13491 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00488 -0.00488 0.01672 -0.15044 2 R2 -0.00613 -0.00613 -0.00533 0.00615 3 R3 0.58188 0.58188 -0.01953 0.01236 4 R4 -0.06338 -0.06338 0.00080 0.01771 5 R5 -0.00562 -0.00562 0.00470 0.01911 6 R6 -0.00519 -0.00519 0.01108 0.02194 7 R7 -0.06544 -0.06544 0.00556 0.03234 8 R8 -0.00616 -0.00616 0.00224 0.04080 9 R9 0.04152 0.04152 -0.00962 0.04884 10 R10 -0.00586 -0.00586 -0.00204 0.05108 11 R11 0.04362 0.04362 -0.00445 0.05353 12 R12 0.00110 0.00110 -0.00309 0.05566 13 R13 0.00122 0.00122 0.00221 0.06059 14 R14 -0.49820 -0.49820 0.00111 0.06253 15 R15 0.00073 0.00073 0.00380 0.07189 16 R16 -0.00008 -0.00008 -0.00283 0.07437 17 A1 0.02175 0.02175 -0.00414 0.07806 18 A2 -0.00462 -0.00462 0.00410 0.07837 19 A3 0.02647 0.02647 0.00665 0.08186 20 A4 -0.00933 -0.00933 0.00295 0.08357 21 A5 0.02431 0.02431 0.00425 0.08610 22 A6 -0.10292 -0.10292 -0.00052 0.10254 23 A7 0.04312 0.04312 -0.00145 0.12123 24 A8 -0.11664 -0.11664 0.01597 0.15358 25 A9 -0.07579 -0.07579 0.00132 0.15978 26 A10 -0.07261 -0.07261 0.01056 0.16340 27 A11 0.08194 0.08194 -0.00009 0.17800 28 A12 0.05843 0.05843 0.00784 0.31354 29 A13 -0.00521 -0.00521 -0.00869 0.34320 30 A14 0.01507 0.01507 -0.00011 0.34342 31 A15 -0.01366 -0.01366 -0.00702 0.34404 32 A16 0.00449 0.00449 -0.00012 0.34436 33 A17 0.01358 0.01358 -0.00041 0.34440 34 A18 -0.01807 -0.01807 -0.00037 0.34441 35 A19 0.02047 0.02047 -0.00398 0.34527 36 A20 0.00354 0.00354 0.00003 0.34535 37 A21 0.15583 0.15583 -0.00005 0.34598 38 A22 -0.14022 -0.14022 0.00049 0.37143 39 A23 -0.00322 -0.00322 -0.00555 0.38491 40 A24 0.05509 0.05509 -0.00198 0.39403 41 A25 0.08513 0.08513 -0.00672 0.41140 42 A26 -0.01800 -0.01800 -0.04842 0.50439 43 A27 -0.00689 -0.00689 0.000001000.00000 44 A28 0.03723 0.03723 0.000001000.00000 45 A29 -0.02300 -0.02300 0.000001000.00000 46 A30 -0.01409 -0.01409 0.000001000.00000 47 D1 0.04584 0.04584 0.000001000.00000 48 D2 -0.07725 -0.07725 0.000001000.00000 49 D3 -0.01844 -0.01844 0.000001000.00000 50 D4 0.06375 0.06375 0.000001000.00000 51 D5 -0.05934 -0.05934 0.000001000.00000 52 D6 -0.00053 -0.00053 0.000001000.00000 53 D7 0.05707 0.05707 0.000001000.00000 54 D8 -0.06602 -0.06602 0.000001000.00000 55 D9 -0.00721 -0.00721 0.000001000.00000 56 D10 -0.01122 -0.01122 0.000001000.00000 57 D11 -0.04490 -0.04490 0.000001000.00000 58 D12 -0.13491 -0.13491 0.000001000.00000 59 D13 -0.16858 -0.16858 0.000001000.00000 60 D14 -0.07008 -0.07008 0.000001000.00000 61 D15 -0.10376 -0.10376 0.000001000.00000 62 D16 0.05579 0.05579 0.000001000.00000 63 D17 0.05564 0.05564 0.000001000.00000 64 D18 0.04401 0.04401 0.000001000.00000 65 D19 0.04386 0.04386 0.000001000.00000 66 D20 -0.13942 -0.13942 0.000001000.00000 67 D21 -0.13957 -0.13957 0.000001000.00000 68 D22 0.09152 0.09152 0.000001000.00000 69 D23 -0.18743 -0.18743 0.000001000.00000 70 D24 -0.01462 -0.01462 0.000001000.00000 71 D25 0.05785 0.05785 0.000001000.00000 72 D26 -0.22110 -0.22110 0.000001000.00000 73 D27 -0.04829 -0.04829 0.000001000.00000 74 D28 0.02770 0.02770 0.000001000.00000 75 D29 0.12102 0.12102 0.000001000.00000 76 D30 0.00646 0.00646 0.000001000.00000 77 D31 0.02765 0.02765 0.000001000.00000 78 D32 0.12097 0.12097 0.000001000.00000 79 D33 0.00641 0.00641 0.000001000.00000 80 D34 -0.00450 -0.00450 0.000001000.00000 81 D35 -0.00114 -0.00114 0.000001000.00000 82 D36 0.00781 0.00781 0.000001000.00000 83 D37 -0.07945 -0.07945 0.000001000.00000 84 D38 -0.07608 -0.07608 0.000001000.00000 85 D39 -0.06714 -0.06714 0.000001000.00000 86 D40 0.05494 0.05494 0.000001000.00000 87 D41 0.05831 0.05831 0.000001000.00000 88 D42 0.06725 0.06725 0.000001000.00000 RFO step: Lambda0=1.835961001D-03 Lambda=-2.50446530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.07009541 RMS(Int)= 0.00469066 Iteration 2 RMS(Cart)= 0.00445307 RMS(Int)= 0.00144159 Iteration 3 RMS(Cart)= 0.00003384 RMS(Int)= 0.00144142 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00144142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05572 -0.00760 0.00000 -0.00975 -0.00975 2.04597 R2 2.05442 -0.00904 0.00000 -0.01260 -0.01260 2.04183 R3 4.98817 0.03235 0.00000 -0.05154 -0.05162 4.93654 R4 2.60395 -0.03301 0.00000 -0.01901 -0.02018 2.58377 R5 2.05622 -0.00956 0.00000 -0.01369 -0.01369 2.04253 R6 2.05484 -0.00744 0.00000 -0.00947 -0.00947 2.04536 R7 2.60631 -0.04195 0.00000 -0.03478 -0.03360 2.57272 R8 2.03561 -0.00713 0.00000 0.01548 0.01548 2.05109 R9 2.65765 -0.02844 0.00000 -0.01900 -0.01970 2.63795 R10 2.03694 -0.00696 0.00000 0.01416 0.01416 2.05110 R11 2.66157 -0.03349 0.00000 -0.01447 -0.01380 2.64777 R12 2.05857 -0.00841 0.00000 -0.01221 -0.01221 2.04636 R13 2.05598 -0.00876 0.00000 -0.01356 -0.01356 2.04242 R14 4.67101 0.01087 0.00000 -0.09987 -0.09977 4.57124 R15 2.05328 -0.01130 0.00000 -0.01676 -0.01676 2.03651 R16 2.05377 -0.00982 0.00000 -0.01351 -0.01351 2.04026 A1 1.95382 0.00804 0.00000 0.02028 0.01502 1.96884 A2 1.95093 -0.02138 0.00000 -0.06073 -0.06189 1.88904 A3 2.07331 -0.00068 0.00000 0.01879 0.01877 2.09209 A4 1.89497 -0.00107 0.00000 -0.07205 -0.07435 1.82061 A5 2.07281 0.00027 0.00000 0.02517 0.02486 2.09767 A6 1.44155 0.00985 0.00000 0.03686 0.03923 1.48078 A7 1.94204 -0.00205 0.00000 -0.07772 -0.08056 1.86149 A8 1.70361 -0.01713 0.00000 0.02068 0.02048 1.72409 A9 1.45429 0.01122 0.00000 0.02894 0.03417 1.48846 A10 1.86921 0.01333 0.00000 0.08307 0.08473 1.95393 A11 2.17608 -0.00478 0.00000 -0.03545 -0.03650 2.13958 A12 2.16492 -0.00687 0.00000 -0.04312 -0.04428 2.12064 A13 2.00391 0.00193 0.00000 0.05044 0.04979 2.05370 A14 2.22702 0.00169 0.00000 -0.06760 -0.06735 2.15967 A15 2.04381 -0.00488 0.00000 0.01204 0.01163 2.05544 A16 2.03823 -0.00334 0.00000 0.02454 0.02400 2.06223 A17 2.23349 0.00492 0.00000 -0.06601 -0.06866 2.16483 A18 2.01143 -0.00148 0.00000 0.04216 0.04151 2.05295 A19 2.14360 -0.00569 0.00000 -0.04300 -0.04321 2.10039 A20 2.14871 -0.00634 0.00000 -0.02487 -0.02651 2.12220 A21 1.55926 0.01295 0.00000 0.01071 0.01273 1.57199 A22 1.84891 0.01338 0.00000 0.10789 0.10791 1.95681 A23 1.85547 -0.01882 0.00000 -0.03289 -0.03415 1.82133 A24 1.82136 0.00036 0.00000 -0.06350 -0.06507 1.75629 A25 1.46163 0.01766 0.00000 0.07340 0.07839 1.54002 A26 2.10833 -0.00232 0.00000 -0.01153 -0.01044 2.09789 A27 2.09089 -0.00289 0.00000 0.00018 -0.00089 2.08999 A28 1.77733 0.00069 0.00000 -0.04854 -0.05132 1.72601 A29 1.82230 -0.01775 0.00000 -0.02300 -0.02415 1.79815 A30 2.01652 0.00464 0.00000 0.01007 0.00954 2.02606 D1 -2.08010 -0.00028 0.00000 -0.00287 -0.00346 -2.08356 D2 -0.12996 0.00587 0.00000 0.07620 0.07398 -0.05599 D3 2.02676 0.00074 0.00000 0.03396 0.03233 2.05909 D4 0.08368 -0.00523 0.00000 -0.06909 -0.06678 0.01689 D5 2.03381 0.00092 0.00000 0.00999 0.01065 2.04447 D6 -2.09264 -0.00421 0.00000 -0.03226 -0.03100 -2.12364 D7 2.14176 -0.00191 0.00000 -0.03328 -0.03276 2.10901 D8 -2.19129 0.00424 0.00000 0.04580 0.04468 -2.14660 D9 -0.03456 -0.00089 0.00000 0.00355 0.00303 -0.03153 D10 3.05573 0.00450 0.00000 0.03291 0.03332 3.08905 D11 -0.23038 -0.00667 0.00000 -0.00838 -0.00788 -0.23827 D12 0.57714 -0.01063 0.00000 -0.07703 -0.07712 0.50002 D13 -2.70897 -0.02179 0.00000 -0.11832 -0.11833 -2.82730 D14 -1.29319 -0.01468 0.00000 -0.01535 -0.01447 -1.30766 D15 1.70389 -0.02585 0.00000 -0.05664 -0.05568 1.64820 D16 1.36597 0.01482 0.00000 0.04278 0.04340 1.40937 D17 -1.78463 0.02900 0.00000 0.14120 0.14017 -1.64446 D18 -0.57651 0.01019 0.00000 0.12289 0.12234 -0.45416 D19 2.55607 0.02437 0.00000 0.22130 0.21912 2.77519 D20 3.01870 0.00204 0.00000 0.08979 0.09096 3.10966 D21 -0.13191 0.01623 0.00000 0.18820 0.18773 0.05582 D22 0.16943 0.00971 0.00000 0.03220 0.03221 0.20164 D23 2.68546 0.01682 0.00000 0.14778 0.14666 2.83213 D24 -1.73425 0.02486 0.00000 0.07374 0.07299 -1.66126 D25 -3.11954 -0.00118 0.00000 -0.00737 -0.00631 -3.12585 D26 -0.60350 0.00593 0.00000 0.10821 0.10814 -0.49537 D27 1.25997 0.01397 0.00000 0.03417 0.03446 1.29443 D28 1.81491 -0.02531 0.00000 -0.10987 -0.10773 1.70718 D29 -2.72174 -0.01414 0.00000 -0.12330 -0.12173 -2.84347 D30 0.01642 -0.01472 0.00000 -0.12465 -0.12461 -0.10819 D31 -1.33558 -0.01132 0.00000 -0.01280 -0.01151 -1.34709 D32 0.41095 -0.00015 0.00000 -0.02623 -0.02550 0.38545 D33 -3.13407 -0.00073 0.00000 -0.02758 -0.02839 3.12073 D34 -0.01348 -0.00018 0.00000 -0.01337 -0.01258 -0.02606 D35 -2.11169 -0.00096 0.00000 -0.01494 -0.01404 -2.12573 D36 2.06713 0.00063 0.00000 0.00351 0.00399 2.07112 D37 -2.18033 0.00483 0.00000 0.03449 0.03455 -2.14578 D38 2.00465 0.00405 0.00000 0.03293 0.03309 2.03773 D39 -0.09972 0.00564 0.00000 0.05137 0.05112 -0.04860 D40 2.15287 -0.00284 0.00000 -0.04625 -0.04570 2.10718 D41 0.05466 -0.00362 0.00000 -0.04781 -0.04716 0.00750 D42 -2.04971 -0.00203 0.00000 -0.02936 -0.02912 -2.07883 Item Value Threshold Converged? Maximum Force 0.041947 0.000450 NO RMS Force 0.013346 0.000300 NO Maximum Displacement 0.222720 0.001800 NO RMS Displacement 0.071930 0.001200 NO Predicted change in Energy=-3.353976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874005 0.236020 -0.954681 2 1 0 -1.809504 0.159485 -0.415069 3 1 0 -0.630414 1.252450 -1.228525 4 6 0 1.057272 -0.480530 0.651829 5 1 0 1.713309 0.373106 0.747662 6 1 0 0.473856 -0.645154 1.548505 7 6 0 -0.448545 -0.805946 -1.731035 8 1 0 0.468794 -0.672134 -2.295529 9 6 0 1.280897 -1.480171 -0.244933 10 1 0 1.848028 -1.247358 -1.140615 11 6 0 -0.996986 -2.088450 -1.675798 12 1 0 -1.919014 -2.266379 -1.136491 13 1 0 -0.847256 -2.803095 -2.472664 14 6 0 0.739673 -2.767877 -0.135041 15 1 0 1.157898 -3.582049 -0.703900 16 1 0 0.185873 -3.042471 0.750154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082680 0.000000 3 H 1.080490 1.801815 0.000000 4 C 2.612307 3.125107 3.063860 0.000000 5 H 3.100154 3.715884 3.189295 1.080862 0.000000 6 H 2.976430 3.117178 3.540086 1.082360 1.792888 7 C 1.367272 2.125096 2.126637 2.837503 3.493954 8 H 2.103742 3.068936 2.459834 3.011634 3.449979 9 C 2.844759 3.502570 3.476749 1.361423 2.146359 10 H 3.105551 3.985369 3.521285 2.103848 2.491915 11 C 2.436861 2.702376 3.390581 3.496173 4.390684 12 H 2.717922 2.533231 3.748482 3.904564 4.869361 13 H 3.397236 3.733162 4.247629 4.334050 5.197619 14 C 3.507016 3.891808 4.385873 2.439670 3.404836 15 H 4.332340 4.784137 5.181281 3.386376 4.249560 16 H 3.844256 3.948645 4.798734 2.707867 3.741555 6 7 8 9 10 6 H 0.000000 7 C 3.410581 0.000000 8 H 3.844132 1.085390 0.000000 9 C 2.136583 2.377824 2.348910 0.000000 10 H 3.079345 2.411989 1.888649 1.085397 0.000000 11 C 3.826566 1.395942 2.130382 2.757920 3.014624 12 H 3.945047 2.156067 3.096226 3.413565 3.902439 13 H 4.750984 2.167393 2.510848 3.352902 3.385149 14 C 2.722304 2.794322 3.022122 1.401138 2.133451 15 H 3.763853 3.367850 3.387587 2.154918 2.473415 16 H 2.543114 3.400122 3.869719 2.151757 3.091957 11 12 13 14 15 11 C 0.000000 12 H 1.082888 0.000000 13 H 1.080802 1.795017 0.000000 14 C 2.418995 2.884964 2.825609 0.000000 15 H 2.796238 3.374242 2.784948 1.077677 0.000000 16 H 2.862613 2.931262 3.392818 1.079660 1.830368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318567 1.196325 0.217470 2 1 0 -1.645691 1.198001 1.249548 3 1 0 -1.601995 2.093848 -0.313170 4 6 0 1.293402 1.226144 0.187835 5 1 0 1.587067 2.129210 -0.328397 6 1 0 1.470017 1.293638 1.253553 7 6 0 -1.189742 0.012314 -0.454063 8 1 0 -0.907740 0.054947 -1.501311 9 6 0 1.188021 0.023283 -0.441046 10 1 0 0.980555 0.018750 -1.506421 11 6 0 -1.188115 -1.236571 0.169586 12 1 0 -1.476487 -1.329251 1.209249 13 1 0 -1.367376 -2.146687 -0.385110 14 6 0 1.230278 -1.212524 0.217881 15 1 0 1.417008 -2.116936 -0.337601 16 1 0 1.452976 -1.249339 1.273682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4386139 3.4139528 2.2373574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2764038209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.545746621 A.U. after 15 cycles Convg = 0.2440D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010881016 -0.003732812 -0.025340051 2 1 0.008434095 -0.004260063 0.004016811 3 1 0.012702789 -0.005275255 0.010188177 4 6 0.006508126 -0.008339042 0.006977421 5 1 -0.010052325 0.002619175 -0.015110786 6 1 0.000155989 -0.004231869 -0.007031979 7 6 -0.037105682 0.018195123 -0.016548301 8 1 -0.018186833 0.002325874 -0.006552893 9 6 0.036062102 -0.014443340 0.042220624 10 1 0.005984501 -0.006625183 0.015340698 11 6 0.013001855 -0.010107310 0.012827289 12 1 0.006828734 0.004951535 0.001566946 13 1 0.008899592 0.004152689 0.005268585 14 6 -0.020217936 0.017864476 -0.022359921 15 1 -0.004213477 0.004571237 -0.001344983 16 1 0.002079486 0.002334766 -0.004117637 ------------------------------------------------------------------- Cartesian Forces: Max 0.042220624 RMS 0.014166596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022894854 RMS 0.009369757 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 --- -0.16362 0.00646 0.01094 0.01744 0.01888 Eigenvalues --- 0.02017 0.03522 0.04177 0.05156 0.05364 Eigenvalues --- 0.05608 0.05751 0.06199 0.06605 0.07123 Eigenvalues --- 0.07614 0.07754 0.07912 0.08162 0.08205 Eigenvalues --- 0.08478 0.10081 0.12363 0.15421 0.15918 Eigenvalues --- 0.16401 0.17505 0.31244 0.34320 0.34342 Eigenvalues --- 0.34425 0.34438 0.34440 0.34444 0.34523 Eigenvalues --- 0.34535 0.34598 0.37268 0.38617 0.39495 Eigenvalues --- 0.41023 0.499681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 D26 D13 D23 1 0.57180 -0.52429 -0.21103 -0.20037 -0.16932 A21 D12 D32 A22 D15 1 0.16530 -0.15682 0.14114 -0.13476 -0.12281 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00689 -0.00689 0.02945 -0.16362 2 R2 -0.00874 -0.00874 -0.00009 0.00646 3 R3 0.57180 0.57180 -0.01667 0.01094 4 R4 -0.06539 -0.06539 0.00326 0.01744 5 R5 -0.00845 -0.00845 -0.00304 0.01888 6 R6 -0.00715 -0.00715 -0.00005 0.02017 7 R7 -0.07377 -0.07377 0.00196 0.03522 8 R8 -0.00260 -0.00260 0.00423 0.04177 9 R9 0.03342 0.03342 -0.00825 0.05156 10 R10 -0.00259 -0.00259 0.00392 0.05364 11 R11 0.04632 0.04632 -0.00169 0.05608 12 R12 -0.00135 -0.00135 -0.00049 0.05751 13 R13 -0.00153 -0.00153 0.00084 0.06199 14 R14 -0.52429 -0.52429 0.00415 0.06605 15 R15 -0.00264 -0.00264 -0.00108 0.07123 16 R16 -0.00278 -0.00278 0.00402 0.07614 17 A1 0.02068 0.02068 0.00224 0.07754 18 A2 -0.01991 -0.01991 -0.00076 0.07912 19 A3 0.02808 0.02808 -0.00102 0.08162 20 A4 -0.01904 -0.01904 0.00023 0.08205 21 A5 0.02391 0.02391 -0.00245 0.08478 22 A6 -0.09824 -0.09824 -0.00095 0.10081 23 A7 0.03203 0.03203 -0.00078 0.12363 24 A8 -0.06513 -0.06513 0.00794 0.15421 25 A9 -0.04727 -0.04727 0.00067 0.15918 26 A10 -0.08781 -0.08781 0.00814 0.16401 27 A11 0.07291 0.07291 -0.00045 0.17505 28 A12 0.05253 0.05253 0.00716 0.31244 29 A13 0.00929 0.00929 -0.00465 0.34320 30 A14 -0.00624 -0.00624 -0.00029 0.34342 31 A15 -0.00971 -0.00971 -0.00348 0.34425 32 A16 0.01021 0.01021 0.00084 0.34438 33 A17 -0.00062 -0.00062 0.00036 0.34440 34 A18 -0.01434 -0.01434 -0.00131 0.34444 35 A19 0.01684 0.01684 -0.00261 0.34523 36 A20 0.01459 0.01459 0.00004 0.34535 37 A21 0.16530 0.16530 -0.00001 0.34598 38 A22 -0.13476 -0.13476 0.00662 0.37268 39 A23 0.00495 0.00495 -0.00247 0.38617 40 A24 0.04981 0.04981 0.00159 0.39495 41 A25 0.11308 0.11308 0.00126 0.41023 42 A26 -0.02538 -0.02538 -0.03132 0.49968 43 A27 -0.00505 -0.00505 0.000001000.00000 44 A28 0.02628 0.02628 0.000001000.00000 45 A29 -0.03283 -0.03283 0.000001000.00000 46 A30 -0.01221 -0.01221 0.000001000.00000 47 D1 0.04943 0.04943 0.000001000.00000 48 D2 -0.06285 -0.06285 0.000001000.00000 49 D3 -0.01568 -0.01568 0.000001000.00000 50 D4 0.05359 0.05359 0.000001000.00000 51 D5 -0.05869 -0.05869 0.000001000.00000 52 D6 -0.01152 -0.01152 0.000001000.00000 53 D7 0.05367 0.05367 0.000001000.00000 54 D8 -0.05861 -0.05861 0.000001000.00000 55 D9 -0.01144 -0.01144 0.000001000.00000 56 D10 -0.00238 -0.00238 0.000001000.00000 57 D11 -0.04593 -0.04593 0.000001000.00000 58 D12 -0.15682 -0.15682 0.000001000.00000 59 D13 -0.20037 -0.20037 0.000001000.00000 60 D14 -0.07926 -0.07926 0.000001000.00000 61 D15 -0.12281 -0.12281 0.000001000.00000 62 D16 0.05127 0.05127 0.000001000.00000 63 D17 0.11739 0.11739 0.000001000.00000 64 D18 0.03572 0.03572 0.000001000.00000 65 D19 0.10185 0.10185 0.000001000.00000 66 D20 -0.05401 -0.05401 0.000001000.00000 67 D21 0.01212 0.01212 0.000001000.00000 68 D22 0.10566 0.10566 0.000001000.00000 69 D23 -0.16932 -0.16932 0.000001000.00000 70 D24 -0.00423 -0.00423 0.000001000.00000 71 D25 0.06395 0.06395 0.000001000.00000 72 D26 -0.21103 -0.21103 0.000001000.00000 73 D27 -0.04594 -0.04594 0.000001000.00000 74 D28 -0.01847 -0.01847 0.000001000.00000 75 D29 0.07648 0.07648 0.000001000.00000 76 D30 -0.04566 -0.04566 0.000001000.00000 77 D31 0.04619 0.04619 0.000001000.00000 78 D32 0.14114 0.14114 0.000001000.00000 79 D33 0.01900 0.01900 0.000001000.00000 80 D34 -0.01238 -0.01238 0.000001000.00000 81 D35 -0.00658 -0.00658 0.000001000.00000 82 D36 0.00740 0.00740 0.000001000.00000 83 D37 -0.08045 -0.08045 0.000001000.00000 84 D38 -0.07466 -0.07466 0.000001000.00000 85 D39 -0.06067 -0.06067 0.000001000.00000 86 D40 0.04532 0.04532 0.000001000.00000 87 D41 0.05112 0.05112 0.000001000.00000 88 D42 0.06510 0.06510 0.000001000.00000 RFO step: Lambda0=5.140547058D-03 Lambda=-1.61128502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05739546 RMS(Int)= 0.00289626 Iteration 2 RMS(Cart)= 0.00352442 RMS(Int)= 0.00073115 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00073111 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04597 -0.00498 0.00000 -0.00539 -0.00539 2.04058 R2 2.04183 -0.00468 0.00000 -0.00323 -0.00323 2.03860 R3 4.93654 0.02289 0.00000 -0.21949 -0.21955 4.71699 R4 2.58377 -0.02111 0.00000 0.00119 0.00086 2.58463 R5 2.04253 -0.00537 0.00000 -0.00518 -0.00518 2.03735 R6 2.04536 -0.00527 0.00000 -0.00646 -0.00646 2.03891 R7 2.57272 -0.01915 0.00000 0.01486 0.01520 2.58791 R8 2.05109 -0.01168 0.00000 -0.00982 -0.00982 2.04127 R9 2.63795 -0.01021 0.00000 -0.00168 -0.00212 2.63583 R10 2.05110 -0.01095 0.00000 -0.00888 -0.00888 2.04223 R11 2.64777 -0.01567 0.00000 -0.00445 -0.00401 2.64376 R12 2.04636 -0.00585 0.00000 -0.00899 -0.00899 2.03737 R13 2.04242 -0.00540 0.00000 -0.00790 -0.00790 2.03452 R14 4.57124 -0.00019 0.00000 -0.05480 -0.05474 4.51650 R15 2.03651 -0.00438 0.00000 -0.00154 -0.00154 2.03498 R16 2.04026 -0.00504 0.00000 -0.00420 -0.00420 2.03606 A1 1.96884 0.00601 0.00000 0.01553 0.01287 1.98171 A2 1.88904 -0.01846 0.00000 -0.06648 -0.06695 1.82209 A3 2.09209 -0.00156 0.00000 -0.00783 -0.00627 2.08582 A4 1.82061 -0.00095 0.00000 -0.04248 -0.04383 1.77678 A5 2.09767 0.00036 0.00000 0.01436 0.01477 2.11244 A6 1.48078 0.00951 0.00000 0.06641 0.06684 1.54762 A7 1.86149 -0.00173 0.00000 -0.06695 -0.06759 1.79390 A8 1.72409 -0.01420 0.00000 0.00375 0.00437 1.72846 A9 1.48846 0.00899 0.00000 0.05847 0.06006 1.54852 A10 1.95393 0.00681 0.00000 0.04553 0.04553 1.99946 A11 2.13958 -0.00190 0.00000 -0.02662 -0.02558 2.11400 A12 2.12064 -0.00282 0.00000 -0.02076 -0.02186 2.09877 A13 2.05370 -0.00379 0.00000 0.00562 0.00488 2.05858 A14 2.15967 0.00805 0.00000 -0.01152 -0.01105 2.14862 A15 2.05544 -0.00560 0.00000 -0.00132 -0.00196 2.05348 A16 2.06223 -0.00404 0.00000 0.01054 0.00973 2.07197 A17 2.16483 0.00862 0.00000 -0.02633 -0.02827 2.13656 A18 2.05295 -0.00539 0.00000 0.00924 0.00854 2.06148 A19 2.10039 -0.00293 0.00000 -0.01465 -0.01508 2.08531 A20 2.12220 -0.00300 0.00000 -0.01059 -0.01159 2.11061 A21 1.57199 0.01251 0.00000 0.00657 0.00714 1.57912 A22 1.95681 0.00607 0.00000 0.06238 0.06112 2.01793 A23 1.82133 -0.01479 0.00000 -0.03906 -0.03960 1.78172 A24 1.75629 0.00062 0.00000 -0.05163 -0.05212 1.70418 A25 1.54002 0.01534 0.00000 0.05155 0.05373 1.59375 A26 2.09789 -0.00112 0.00000 0.00974 0.01025 2.10814 A27 2.08999 -0.00239 0.00000 -0.01095 -0.01106 2.07893 A28 1.72601 0.00152 0.00000 -0.03278 -0.03401 1.69200 A29 1.79815 -0.01506 0.00000 -0.02975 -0.03044 1.76771 A30 2.02606 0.00262 0.00000 0.00538 0.00474 2.03079 D1 -2.08356 0.00069 0.00000 0.01278 0.01134 -2.07222 D2 -0.05599 0.00176 0.00000 0.04264 0.04119 -0.01480 D3 2.05909 0.00012 0.00000 0.02926 0.02826 2.08735 D4 0.01689 -0.00185 0.00000 -0.02423 -0.02341 -0.00652 D5 2.04447 -0.00079 0.00000 0.00563 0.00643 2.05090 D6 -2.12364 -0.00242 0.00000 -0.00775 -0.00649 -2.13014 D7 2.10901 0.00078 0.00000 0.00490 0.00443 2.11344 D8 -2.14660 0.00184 0.00000 0.03476 0.03428 -2.11233 D9 -0.03153 0.00021 0.00000 0.02138 0.02135 -0.01018 D10 3.08905 0.00333 0.00000 0.02125 0.02134 3.11040 D11 -0.23827 -0.00590 0.00000 -0.02498 -0.02484 -0.26311 D12 0.50002 -0.00831 0.00000 -0.02843 -0.02828 0.47174 D13 -2.82730 -0.01754 0.00000 -0.07466 -0.07446 -2.90177 D14 -1.30766 -0.01271 0.00000 -0.01822 -0.01815 -1.32581 D15 1.64820 -0.02193 0.00000 -0.06446 -0.06434 1.58387 D16 1.40937 0.01062 0.00000 0.00588 0.00563 1.41500 D17 -1.64446 0.02207 0.00000 0.09563 0.09497 -1.54949 D18 -0.45416 0.00711 0.00000 0.05090 0.05078 -0.40338 D19 2.77519 0.01856 0.00000 0.14066 0.14012 2.91531 D20 3.10966 -0.00056 0.00000 0.04585 0.04576 -3.12776 D21 0.05582 0.01089 0.00000 0.13561 0.13510 0.19093 D22 0.20164 0.00879 0.00000 0.03547 0.03543 0.23708 D23 2.83213 0.01080 0.00000 0.13820 0.13808 2.97021 D24 -1.66126 0.01900 0.00000 0.07984 0.07979 -1.58146 D25 -3.12585 -0.00027 0.00000 -0.01012 -0.00995 -3.13580 D26 -0.49537 0.00174 0.00000 0.09260 0.09270 -0.40266 D27 1.29443 0.00994 0.00000 0.03424 0.03441 1.32885 D28 1.70718 -0.02064 0.00000 -0.11341 -0.11326 1.59392 D29 -2.84347 -0.00998 0.00000 -0.12064 -0.11992 -2.96339 D30 -0.10819 -0.01187 0.00000 -0.10775 -0.10774 -0.21593 D31 -1.34709 -0.00930 0.00000 -0.02417 -0.02450 -1.37159 D32 0.38545 0.00136 0.00000 -0.03139 -0.03116 0.35429 D33 3.12073 -0.00053 0.00000 -0.01850 -0.01898 3.10175 D34 -0.02606 0.00015 0.00000 0.00247 0.00285 -0.02321 D35 -2.12573 -0.00130 0.00000 -0.01399 -0.01345 -2.13918 D36 2.07112 0.00003 0.00000 0.00111 0.00104 2.07216 D37 -2.14578 0.00179 0.00000 0.02195 0.02232 -2.12346 D38 2.03773 0.00034 0.00000 0.00550 0.00602 2.04375 D39 -0.04860 0.00167 0.00000 0.02060 0.02051 -0.02809 D40 2.10718 -0.00006 0.00000 -0.01310 -0.01307 2.09411 D41 0.00750 -0.00152 0.00000 -0.02956 -0.02937 -0.02187 D42 -2.07883 -0.00018 0.00000 -0.01445 -0.01488 -2.09371 Item Value Threshold Converged? Maximum Force 0.022895 0.000450 NO RMS Force 0.009370 0.000300 NO Maximum Displacement 0.196751 0.001800 NO RMS Displacement 0.059160 0.001200 NO Predicted change in Energy=-1.978911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827192 0.212505 -0.929235 2 1 0 -1.727649 0.121280 -0.340266 3 1 0 -0.559890 1.233527 -1.152460 4 6 0 1.003288 -0.466062 0.626249 5 1 0 1.609193 0.423806 0.684213 6 1 0 0.412384 -0.664431 1.506932 7 6 0 -0.458267 -0.810449 -1.758778 8 1 0 0.430851 -0.680519 -2.358285 9 6 0 1.318233 -1.481905 -0.236483 10 1 0 1.922327 -1.257748 -1.104086 11 6 0 -1.001197 -2.092550 -1.675335 12 1 0 -1.891520 -2.254587 -1.089306 13 1 0 -0.805827 -2.826925 -2.437985 14 6 0 0.723923 -2.745831 -0.155656 15 1 0 1.102287 -3.570906 -0.735077 16 1 0 0.148930 -2.999758 0.719427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079828 0.000000 3 H 1.078780 1.805661 0.000000 4 C 2.496125 2.955865 2.914779 0.000000 5 H 2.929818 3.503654 2.955324 1.078122 0.000000 6 H 2.870622 2.934147 3.408801 1.078944 1.814794 7 C 1.367729 2.119345 2.134429 2.818350 3.430158 8 H 2.102938 3.061764 2.469646 3.046493 3.444535 9 C 2.820244 3.443598 3.426358 1.369464 2.136369 10 H 3.122830 3.975859 3.517128 2.113163 2.474609 11 C 2.429037 2.685365 3.395723 3.458426 4.325928 12 H 2.691647 2.496529 3.734189 3.810757 4.751227 13 H 3.393363 3.733911 4.266184 4.270374 5.113481 14 C 3.428722 3.776852 4.298498 2.426266 3.396422 15 H 4.251444 4.668687 5.100942 3.391616 4.269550 16 H 3.740259 3.792806 4.682637 2.675486 3.722150 6 7 8 9 10 6 H 0.000000 7 C 3.382930 0.000000 8 H 3.865294 1.080195 0.000000 9 C 2.127985 2.433965 2.435511 0.000000 10 H 3.073982 2.509168 2.032415 1.080699 0.000000 11 C 3.763583 1.394819 2.123915 2.796952 3.093576 12 H 3.817987 2.141949 3.079189 3.409819 3.941996 13 H 4.660771 2.155990 2.478463 3.341754 3.418248 14 C 2.682067 2.777279 3.033641 1.399016 2.133092 15 H 3.734992 3.332178 3.382302 2.158507 2.481800 16 H 2.478573 3.362033 3.864022 2.141241 3.082975 11 12 13 14 15 11 C 0.000000 12 H 1.078129 0.000000 13 H 1.076620 1.823523 0.000000 14 C 2.390029 2.820207 2.748770 0.000000 15 H 2.737565 3.289537 2.663512 1.076864 0.000000 16 H 2.807260 2.826700 3.303132 1.077435 1.830486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204118 1.244485 0.207206 2 1 0 -1.469461 1.267681 1.253668 3 1 0 -1.398822 2.172416 -0.307382 4 6 0 1.290918 1.171030 0.201003 5 1 0 1.554975 2.078097 -0.318467 6 1 0 1.463820 1.197383 1.265677 7 6 0 -1.209180 0.052117 -0.462805 8 1 0 -0.968294 0.062050 -1.515751 9 6 0 1.223467 -0.027807 -0.457535 10 1 0 1.062235 -0.024862 -1.526135 11 6 0 -1.241583 -1.184135 0.182291 12 1 0 -1.484052 -1.228710 1.231854 13 1 0 -1.402126 -2.093284 -0.371591 14 6 0 1.147257 -1.250924 0.217316 15 1 0 1.259299 -2.181200 -0.313410 16 1 0 1.341860 -1.278163 1.276681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428495 3.5058854 2.2880147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3889710012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.562991898 A.U. after 13 cycles Convg = 0.5409D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005451994 0.000005493 -0.013317084 2 1 0.006003600 -0.002943568 0.002934056 3 1 0.009792660 -0.005431123 0.006286220 4 6 0.006495522 -0.006818884 -0.004238523 5 1 -0.008001790 0.001299747 -0.008209670 6 1 -0.000627436 -0.000272274 -0.004901091 7 6 -0.035975870 0.005122878 -0.014214017 8 1 -0.012157613 0.002388511 -0.006016154 9 6 0.018707006 -0.019231607 0.038782458 10 1 0.004289927 -0.003963332 0.010242933 11 6 0.020568657 0.003818467 0.011494146 12 1 0.003491922 0.000598370 -0.000454422 13 1 0.002932630 0.002089020 0.003522700 14 6 -0.008132988 0.018785209 -0.018590635 15 1 -0.002466241 0.003869373 -0.000022063 16 1 0.000532005 0.000683721 -0.003298855 ------------------------------------------------------------------- Cartesian Forces: Max 0.038782458 RMS 0.011337574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018678743 RMS 0.007520174 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 --- -0.19936 0.00633 0.01134 0.01812 0.01923 Eigenvalues --- 0.02132 0.03663 0.04570 0.05523 0.05565 Eigenvalues --- 0.05744 0.05941 0.06367 0.07115 0.07537 Eigenvalues --- 0.07631 0.07749 0.08005 0.08202 0.08272 Eigenvalues --- 0.08732 0.09799 0.12791 0.15350 0.15756 Eigenvalues --- 0.16499 0.17676 0.31611 0.34324 0.34343 Eigenvalues --- 0.34423 0.34438 0.34442 0.34447 0.34528 Eigenvalues --- 0.34536 0.34599 0.38253 0.38911 0.40443 Eigenvalues --- 0.42053 0.512591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 D13 R11 D19 1 0.62810 -0.50150 0.18714 -0.16653 -0.16255 R9 D12 R7 R4 A25 1 -0.16219 0.15542 0.14120 0.14106 -0.13505 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00853 0.00482 -0.01372 -0.19936 2 R2 -0.00999 0.00514 0.00293 0.00633 3 R3 0.54020 -0.50150 -0.02776 0.01134 4 R4 -0.06365 0.14106 -0.00253 0.01812 5 R5 -0.01015 0.00349 -0.00104 0.01923 6 R6 -0.00904 0.00152 0.00238 0.02132 7 R7 -0.07816 0.14120 0.00056 0.03663 8 R8 -0.00506 -0.01735 0.00033 0.04570 9 R9 0.03441 -0.16219 -0.01172 0.05523 10 R10 -0.00484 -0.01701 0.00270 0.05565 11 R11 0.04526 -0.16653 0.00113 0.05744 12 R12 -0.00369 0.00303 0.00033 0.05941 13 R13 -0.00363 0.00115 -0.00031 0.06367 14 R14 -0.55162 0.62810 -0.00317 0.07115 15 R15 -0.00340 0.00410 0.00359 0.07537 16 R16 -0.00412 0.00666 0.00566 0.07631 17 A1 0.02043 -0.01027 -0.00084 0.07749 18 A2 -0.03504 0.00448 0.00202 0.08005 19 A3 0.02603 -0.02696 -0.00171 0.08202 20 A4 -0.03069 0.04424 -0.00066 0.08272 21 A5 0.02617 -0.03303 0.00077 0.08732 22 A6 -0.08440 0.09456 -0.00143 0.09799 23 A7 0.01533 0.00798 -0.00033 0.12791 24 A8 -0.00575 0.05330 0.01110 0.15350 25 A9 -0.03363 0.08502 -0.00011 0.15756 26 A10 -0.08561 0.00953 0.01523 0.16499 27 A11 0.05860 -0.03985 0.00355 0.17676 28 A12 0.04067 -0.02975 0.01164 0.31611 29 A13 0.01041 -0.02445 -0.00585 0.34324 30 A14 -0.01115 0.06052 -0.00036 0.34343 31 A15 -0.01027 -0.02895 -0.00494 0.34423 32 A16 0.01100 -0.02216 0.00113 0.34438 33 A17 -0.01220 0.05927 0.00002 0.34442 34 A18 -0.00556 -0.03052 -0.00230 0.34447 35 A19 0.01383 0.02149 -0.00296 0.34528 36 A20 0.01671 0.00641 -0.00015 0.34536 37 A21 0.16713 -0.11739 -0.00034 0.34599 38 A22 -0.10801 0.02329 0.00252 0.38253 39 A23 -0.00647 -0.02379 0.00749 0.38911 40 A24 0.03986 0.01235 0.00347 0.40443 41 A25 0.13157 -0.13505 -0.00771 0.42053 42 A26 -0.02509 0.01614 -0.05543 0.51259 43 A27 -0.00498 0.02501 0.000001000.00000 44 A28 0.02196 0.02168 0.000001000.00000 45 A29 -0.04831 -0.00203 0.000001000.00000 46 A30 -0.01139 0.00399 0.000001000.00000 47 D1 0.04304 -0.01983 0.000001000.00000 48 D2 -0.04579 0.01091 0.000001000.00000 49 D3 -0.01066 -0.00111 0.000001000.00000 50 D4 0.03990 -0.01153 0.000001000.00000 51 D5 -0.04892 0.01921 0.000001000.00000 52 D6 -0.01380 0.00719 0.000001000.00000 53 D7 0.04419 -0.01915 0.000001000.00000 54 D8 -0.04463 0.01158 0.000001000.00000 55 D9 -0.00950 -0.00044 0.000001000.00000 56 D10 0.00299 -0.00706 0.000001000.00000 57 D11 -0.05414 0.02466 0.000001000.00000 58 D12 -0.16775 0.15542 0.000001000.00000 59 D13 -0.22488 0.18714 0.000001000.00000 60 D14 -0.08310 0.04946 0.000001000.00000 61 D15 -0.14024 0.08118 0.000001000.00000 62 D16 0.09431 -0.06536 0.000001000.00000 63 D17 0.13977 -0.10587 0.000001000.00000 64 D18 0.08945 -0.12204 0.000001000.00000 65 D19 0.13491 -0.16255 0.000001000.00000 66 D20 0.07102 0.04416 0.000001000.00000 67 D21 0.11648 0.00366 0.000001000.00000 68 D22 0.11067 -0.05983 0.000001000.00000 69 D23 -0.13183 0.08946 0.000001000.00000 70 D24 0.01826 0.03318 0.000001000.00000 71 D25 0.05627 -0.02768 0.000001000.00000 72 D26 -0.18623 0.12161 0.000001000.00000 73 D27 -0.03614 0.06532 0.000001000.00000 74 D28 -0.03387 -0.01871 0.000001000.00000 75 D29 0.06871 -0.07340 0.000001000.00000 76 D30 -0.05340 0.05782 0.000001000.00000 77 D31 0.00972 -0.05972 0.000001000.00000 78 D32 0.11230 -0.11441 0.000001000.00000 79 D33 -0.00981 0.01681 0.000001000.00000 80 D34 -0.01415 0.00328 0.000001000.00000 81 D35 -0.01154 0.00587 0.000001000.00000 82 D36 0.00594 -0.00418 0.000001000.00000 83 D37 -0.06982 0.01402 0.000001000.00000 84 D38 -0.06721 0.01661 0.000001000.00000 85 D39 -0.04973 0.00655 0.000001000.00000 86 D40 0.03352 -0.00813 0.000001000.00000 87 D41 0.03613 -0.00554 0.000001000.00000 88 D42 0.05360 -0.01559 0.000001000.00000 RFO step: Lambda0=9.392928862D-04 Lambda=-2.99775749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.06323011 RMS(Int)= 0.00298435 Iteration 2 RMS(Cart)= 0.00384183 RMS(Int)= 0.00078680 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00078674 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04058 -0.00316 0.00000 -0.00538 -0.00538 2.03520 R2 2.03860 -0.00401 0.00000 -0.00811 -0.00811 2.03049 R3 4.71699 0.01411 0.00000 -0.21654 -0.21661 4.50038 R4 2.58463 -0.01226 0.00000 0.00259 0.00231 2.58694 R5 2.03735 -0.00387 0.00000 -0.00746 -0.00746 2.02989 R6 2.03891 -0.00361 0.00000 -0.00737 -0.00737 2.03154 R7 2.58791 -0.01464 0.00000 -0.00017 0.00010 2.58801 R8 2.04127 -0.00638 0.00000 -0.00037 -0.00037 2.04090 R9 2.63583 -0.01536 0.00000 -0.02610 -0.02636 2.60946 R10 2.04223 -0.00665 0.00000 -0.00279 -0.00279 2.03943 R11 2.64376 -0.01828 0.00000 -0.02890 -0.02863 2.61513 R12 2.03737 -0.00322 0.00000 -0.00672 -0.00672 2.03064 R13 2.03452 -0.00339 0.00000 -0.00780 -0.00780 2.02672 R14 4.51650 0.00142 0.00000 -0.05139 -0.05132 4.46518 R15 2.03498 -0.00382 0.00000 -0.00684 -0.00684 2.02814 R16 2.03606 -0.00312 0.00000 -0.00431 -0.00431 2.03174 A1 1.98171 0.00412 0.00000 0.02039 0.01746 1.99916 A2 1.82209 -0.01511 0.00000 -0.08384 -0.08423 1.73786 A3 2.08582 -0.00017 0.00000 -0.00225 -0.00053 2.08529 A4 1.77678 0.00016 0.00000 -0.03735 -0.03848 1.73830 A5 2.11244 -0.00070 0.00000 0.00373 0.00403 2.11647 A6 1.54762 0.00744 0.00000 0.07149 0.07215 1.61977 A7 1.79390 -0.00103 0.00000 -0.05472 -0.05559 1.73831 A8 1.72846 -0.01297 0.00000 -0.03166 -0.03171 1.69675 A9 1.54852 0.00939 0.00000 0.07800 0.07964 1.62816 A10 1.99946 0.00343 0.00000 0.02475 0.02350 2.02297 A11 2.11400 -0.00045 0.00000 -0.01132 -0.01022 2.10378 A12 2.09877 -0.00144 0.00000 -0.01210 -0.01193 2.08685 A13 2.05858 -0.00269 0.00000 0.01072 0.00975 2.06833 A14 2.14862 0.00548 0.00000 -0.02145 -0.02173 2.12689 A15 2.05348 -0.00426 0.00000 -0.00246 -0.00321 2.05027 A16 2.07197 -0.00369 0.00000 0.00390 0.00253 2.07450 A17 2.13656 0.00636 0.00000 -0.02832 -0.02978 2.10678 A18 2.06148 -0.00400 0.00000 0.00979 0.00843 2.06992 A19 2.08531 -0.00081 0.00000 -0.00290 -0.00252 2.08278 A20 2.11061 -0.00170 0.00000 -0.00880 -0.00890 2.10171 A21 1.57912 0.01091 0.00000 0.03495 0.03625 1.61537 A22 2.01793 0.00208 0.00000 0.02758 0.02650 2.04443 A23 1.78172 -0.01247 0.00000 -0.05293 -0.05346 1.72826 A24 1.70418 0.00211 0.00000 -0.02561 -0.02603 1.67815 A25 1.59375 0.01084 0.00000 0.04925 0.05120 1.64494 A26 2.10814 -0.00106 0.00000 0.00402 0.00398 2.11212 A27 2.07893 -0.00080 0.00000 -0.00251 -0.00212 2.07681 A28 1.69200 0.00281 0.00000 -0.01382 -0.01497 1.67704 A29 1.76771 -0.01264 0.00000 -0.05131 -0.05195 1.71576 A30 2.03079 0.00132 0.00000 0.00408 0.00342 2.03421 D1 -2.07222 0.00125 0.00000 0.02000 0.01780 -2.05441 D2 -0.01480 0.00019 0.00000 0.01924 0.01829 0.00349 D3 2.08735 -0.00054 0.00000 0.01818 0.01688 2.10423 D4 -0.00652 0.00016 0.00000 -0.00423 -0.00389 -0.01041 D5 2.05090 -0.00090 0.00000 -0.00499 -0.00340 2.04750 D6 -2.13014 -0.00164 0.00000 -0.00604 -0.00482 -2.13495 D7 2.11344 0.00117 0.00000 0.01233 0.01178 2.12523 D8 -2.11233 0.00010 0.00000 0.01157 0.01227 -2.10006 D9 -0.01018 -0.00063 0.00000 0.01052 0.01086 0.00068 D10 3.11040 0.00257 0.00000 0.02608 0.02613 3.13653 D11 -0.26311 -0.00550 0.00000 -0.04097 -0.04093 -0.30404 D12 0.47174 -0.00595 0.00000 -0.02926 -0.02908 0.44266 D13 -2.90177 -0.01402 0.00000 -0.09632 -0.09614 -2.99790 D14 -1.32581 -0.01061 0.00000 -0.02965 -0.02931 -1.35512 D15 1.58387 -0.01868 0.00000 -0.09671 -0.09637 1.48750 D16 1.41500 0.00848 0.00000 0.00383 0.00369 1.41869 D17 -1.54949 0.01776 0.00000 0.10020 0.09937 -1.45012 D18 -0.40338 0.00396 0.00000 0.02147 0.02148 -0.38190 D19 2.91531 0.01323 0.00000 0.11785 0.11717 3.03247 D20 -3.12776 -0.00116 0.00000 0.01201 0.01225 -3.11551 D21 0.19093 0.00812 0.00000 0.10838 0.10793 0.29886 D22 0.23708 0.00831 0.00000 0.06426 0.06419 0.30127 D23 2.97021 0.00758 0.00000 0.11522 0.11492 3.08513 D24 -1.58146 0.01651 0.00000 0.10558 0.10535 -1.47612 D25 -3.13580 0.00046 0.00000 -0.00096 -0.00056 -3.13636 D26 -0.40266 -0.00027 0.00000 0.05000 0.05017 -0.35250 D27 1.32885 0.00865 0.00000 0.04036 0.04059 1.36944 D28 1.59392 -0.01755 0.00000 -0.12561 -0.12527 1.46865 D29 -2.96339 -0.00781 0.00000 -0.11142 -0.11080 -3.07419 D30 -0.21593 -0.00908 0.00000 -0.09442 -0.09449 -0.31042 D31 -1.37159 -0.00834 0.00000 -0.02925 -0.02927 -1.40086 D32 0.35429 0.00139 0.00000 -0.01506 -0.01481 0.33948 D33 3.10175 0.00012 0.00000 0.00194 0.00150 3.10326 D34 -0.02321 0.00045 0.00000 0.00591 0.00634 -0.01687 D35 -2.13918 -0.00046 0.00000 -0.00446 -0.00419 -2.14337 D36 2.07216 0.00047 0.00000 0.00805 0.00770 2.07987 D37 -2.12346 0.00021 0.00000 0.00721 0.00801 -2.11545 D38 2.04375 -0.00070 0.00000 -0.00316 -0.00252 2.04123 D39 -0.02809 0.00023 0.00000 0.00935 0.00937 -0.01872 D40 2.09411 0.00069 0.00000 0.00033 0.00032 2.09443 D41 -0.02187 -0.00022 0.00000 -0.01005 -0.01021 -0.03208 D42 -2.09371 0.00071 0.00000 0.00247 0.00168 -2.09202 Item Value Threshold Converged? Maximum Force 0.018679 0.000450 NO RMS Force 0.007520 0.000300 NO Maximum Displacement 0.187783 0.001800 NO RMS Displacement 0.064703 0.001200 NO Predicted change in Energy=-1.602223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785131 0.188628 -0.905430 2 1 0 -1.634710 0.075175 -0.253328 3 1 0 -0.493141 1.206975 -1.084982 4 6 0 0.950729 -0.464640 0.588414 5 1 0 1.509823 0.451832 0.625043 6 1 0 0.326676 -0.668492 1.439720 7 6 0 -0.483241 -0.804868 -1.797537 8 1 0 0.369306 -0.672662 -2.447212 9 6 0 1.359276 -1.497453 -0.212812 10 1 0 2.005433 -1.282969 -1.050186 11 6 0 -0.992094 -2.081823 -1.666187 12 1 0 -1.843082 -2.246670 -1.031092 13 1 0 -0.782236 -2.828821 -2.406588 14 6 0 0.718450 -2.723168 -0.167558 15 1 0 1.072320 -3.553962 -0.747570 16 1 0 0.101497 -2.957634 0.681174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076984 0.000000 3 H 1.074490 1.809918 0.000000 4 C 2.381499 2.772080 2.771157 0.000000 5 H 2.770999 3.286563 2.739761 1.074173 0.000000 6 H 2.733221 2.695643 3.250169 1.075045 1.821720 7 C 1.368950 2.117767 2.134326 2.804423 3.379422 8 H 2.109891 3.064061 2.476394 3.097798 3.464681 9 C 2.814439 3.382123 3.392058 1.369517 2.127058 10 H 3.158132 3.966130 3.527592 2.113545 2.462023 11 C 2.403442 2.657399 3.376825 3.387192 4.234233 12 H 2.658144 2.457499 3.708492 3.688335 4.611580 13 H 3.370234 3.714355 4.256509 4.190770 5.020657 14 C 3.359132 3.657246 4.213745 2.392988 3.366766 15 H 4.181150 4.554440 5.023050 3.368018 4.256978 16 H 3.633508 3.617407 4.562551 2.635302 3.689307 6 7 8 9 10 6 H 0.000000 7 C 3.339820 0.000000 8 H 3.887169 1.079997 0.000000 9 C 2.117617 2.527033 2.579314 0.000000 10 H 3.065199 2.642085 2.236307 1.079221 0.000000 11 C 3.658322 1.380869 2.109300 2.825372 3.162719 12 H 3.647383 2.124947 3.062280 3.389101 3.967386 13 H 4.548713 2.134649 2.444732 3.342344 3.464185 14 C 2.637901 2.789403 3.085984 1.383865 2.123565 15 H 3.696777 3.328621 3.418318 2.144187 2.473800 16 H 2.422038 3.334715 3.883248 2.124464 3.070355 11 12 13 14 15 11 C 0.000000 12 H 1.074570 0.000000 13 H 1.072492 1.832016 0.000000 14 C 2.362874 2.744848 2.697494 0.000000 15 H 2.696822 3.207641 2.591823 1.073246 0.000000 16 H 2.733694 2.686765 3.214319 1.075152 1.827406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148762 1.234748 0.199742 2 1 0 -1.329054 1.263667 1.261134 3 1 0 -1.296810 2.172308 -0.303837 4 6 0 1.231498 1.158037 0.204324 5 1 0 1.441341 2.078497 -0.308089 6 1 0 1.365053 1.173216 1.270932 7 6 0 -1.252879 0.044841 -0.469067 8 1 0 -1.073434 0.034711 -1.534004 9 6 0 1.272856 -0.036064 -0.464995 10 1 0 1.161762 -0.035628 -1.538482 11 6 0 -1.231409 -1.167260 0.192105 12 1 0 -1.411036 -1.192443 1.251256 13 1 0 -1.366507 -2.083392 -0.348904 14 6 0 1.130443 -1.232792 0.215184 15 1 0 1.223194 -2.172865 -0.294244 16 1 0 1.275014 -1.247128 1.280476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5092027 3.5671922 2.3385817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9116431671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.579372130 A.U. after 13 cycles Convg = 0.3796D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004355814 0.003820755 0.001011281 2 1 0.002895302 -0.001426762 0.000936990 3 1 0.005774695 -0.002400814 0.002555631 4 6 0.000202669 0.005885484 -0.007567365 5 1 -0.004116769 0.001407825 -0.002881395 6 1 -0.000786540 0.001033687 -0.001605261 7 6 -0.024435525 -0.002282126 -0.009510931 8 1 -0.009690995 0.003285550 -0.004089537 9 6 0.006629787 -0.018097447 0.023197422 10 1 0.003492450 -0.002904622 0.007727055 11 6 0.017756802 0.003838961 0.005575179 12 1 0.001024640 -0.001717994 -0.000459474 13 1 -0.000118738 -0.000801146 0.001412238 14 6 -0.001294191 0.010138988 -0.013965107 15 1 -0.001054104 0.000841676 -0.000156292 16 1 -0.000635297 -0.000622015 -0.002180436 ------------------------------------------------------------------- Cartesian Forces: Max 0.024435525 RMS 0.007491630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013106772 RMS 0.004889591 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 --- -0.19993 0.00621 0.00942 0.01750 0.01961 Eigenvalues --- 0.02409 0.03868 0.04779 0.05444 0.05797 Eigenvalues --- 0.05844 0.06108 0.06595 0.06918 0.07480 Eigenvalues --- 0.07705 0.07814 0.07842 0.08290 0.08572 Eigenvalues --- 0.08922 0.09389 0.13477 0.15125 0.15394 Eigenvalues --- 0.16534 0.17899 0.31396 0.34334 0.34343 Eigenvalues --- 0.34427 0.34438 0.34442 0.34451 0.34535 Eigenvalues --- 0.34536 0.34599 0.38242 0.38857 0.40389 Eigenvalues --- 0.42027 0.507381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 D13 R11 R9 1 0.62557 -0.51297 0.18099 -0.16665 -0.16214 D19 D12 R7 R4 A25 1 -0.15485 0.15312 0.14359 0.14324 -0.13338 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00979 0.00458 -0.00157 -0.19993 2 R2 -0.01187 0.00518 0.00083 0.00621 3 R3 0.48972 -0.51297 -0.02435 0.00942 4 R4 -0.06461 0.14324 -0.00038 0.01750 5 R5 -0.01189 0.00358 -0.00072 0.01961 6 R6 -0.01075 0.00160 0.00797 0.02409 7 R7 -0.07682 0.14359 -0.00049 0.03868 8 R8 -0.00516 -0.01783 0.00033 0.04779 9 R9 0.02801 -0.16214 0.00180 0.05444 10 R10 -0.00550 -0.01739 0.00694 0.05797 11 R11 0.03870 -0.16665 -0.00475 0.05844 12 R12 -0.00527 0.00313 0.00099 0.06108 13 R13 -0.00546 0.00143 0.00130 0.06595 14 R14 -0.56267 0.62557 -0.00227 0.06918 15 R15 -0.00501 0.00425 0.00056 0.07480 16 R16 -0.00514 0.00662 0.00207 0.07705 17 A1 0.01946 -0.00632 0.00026 0.07814 18 A2 -0.05531 0.00133 0.00072 0.07842 19 A3 0.02257 -0.02326 -0.00073 0.08290 20 A4 -0.04139 0.04657 0.00070 0.08572 21 A5 0.02708 -0.03196 0.00100 0.08922 22 A6 -0.06417 0.09265 -0.00087 0.09389 23 A7 0.00064 0.01143 0.00038 0.13477 24 A8 -0.01463 0.05236 0.00458 0.15125 25 A9 -0.01443 0.08314 0.00041 0.15394 26 A10 -0.08029 0.01034 0.00915 0.16534 27 A11 0.05440 -0.03816 0.00222 0.17899 28 A12 0.03848 -0.03096 0.01284 0.31396 29 A13 0.01259 -0.02447 -0.00132 0.34334 30 A14 -0.01957 0.06057 -0.00019 0.34343 31 A15 -0.01135 -0.02755 -0.00166 0.34427 32 A16 0.01113 -0.02173 0.00052 0.34438 33 A17 -0.02417 0.05974 -0.00013 0.34442 34 A18 -0.00281 -0.02861 -0.00074 0.34451 35 A19 0.01797 0.01826 -0.00057 0.34535 36 A20 0.01450 0.00592 0.00002 0.34536 37 A21 0.17436 -0.11569 -0.00003 0.34599 38 A22 -0.09923 0.02144 0.00939 0.38242 39 A23 -0.01757 -0.02732 0.00940 0.38857 40 A24 0.03533 0.01329 0.00788 0.40389 41 A25 0.14679 -0.13338 -0.00709 0.42027 42 A26 -0.02427 0.01616 -0.02800 0.50738 43 A27 -0.00385 0.02375 0.000001000.00000 44 A28 0.01441 0.02395 0.000001000.00000 45 A29 -0.05978 -0.00646 0.000001000.00000 46 A30 -0.01070 0.00365 0.000001000.00000 47 D1 0.04566 -0.01819 0.000001000.00000 48 D2 -0.04153 0.00876 0.000001000.00000 49 D3 -0.00703 -0.00039 0.000001000.00000 50 D4 0.03940 -0.01162 0.000001000.00000 51 D5 -0.04778 0.01534 0.000001000.00000 52 D6 -0.01328 0.00619 0.000001000.00000 53 D7 0.04556 -0.01535 0.000001000.00000 54 D8 -0.04163 0.01161 0.000001000.00000 55 D9 -0.00713 0.00246 0.000001000.00000 56 D10 0.00899 -0.00690 0.000001000.00000 57 D11 -0.06362 0.02098 0.000001000.00000 58 D12 -0.17380 0.15312 0.000001000.00000 59 D13 -0.24641 0.18099 0.000001000.00000 60 D14 -0.08918 0.04522 0.000001000.00000 61 D15 -0.16179 0.07310 0.000001000.00000 62 D16 0.09571 -0.06292 0.000001000.00000 63 D17 0.16219 -0.09742 0.000001000.00000 64 D18 0.09317 -0.12036 0.000001000.00000 65 D19 0.15966 -0.15485 0.000001000.00000 66 D20 0.07643 0.04167 0.000001000.00000 67 D21 0.14292 0.00718 0.000001000.00000 68 D22 0.12560 -0.05589 0.000001000.00000 69 D23 -0.10666 0.09349 0.000001000.00000 70 D24 0.04128 0.04030 0.000001000.00000 71 D25 0.05764 -0.02799 0.000001000.00000 72 D26 -0.17462 0.12139 0.000001000.00000 73 D27 -0.02668 0.06820 0.000001000.00000 74 D28 -0.05913 -0.02753 0.000001000.00000 75 D29 0.04495 -0.07944 0.000001000.00000 76 D30 -0.07452 0.05301 0.000001000.00000 77 D31 0.00503 -0.06294 0.000001000.00000 78 D32 0.10912 -0.11485 0.000001000.00000 79 D33 -0.01035 0.01760 0.000001000.00000 80 D34 -0.01060 0.00186 0.000001000.00000 81 D35 -0.01332 0.00463 0.000001000.00000 82 D36 0.00636 -0.00317 0.000001000.00000 83 D37 -0.06302 0.01139 0.000001000.00000 84 D38 -0.06575 0.01416 0.000001000.00000 85 D39 -0.04607 0.00636 0.000001000.00000 86 D40 0.03479 -0.00824 0.000001000.00000 87 D41 0.03207 -0.00546 0.000001000.00000 88 D42 0.05175 -0.01326 0.000001000.00000 RFO step: Lambda0=1.231795766D-05 Lambda=-2.36431410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.06114858 RMS(Int)= 0.00241616 Iteration 2 RMS(Cart)= 0.00357740 RMS(Int)= 0.00044872 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00044870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03520 -0.00157 0.00000 -0.00325 -0.00325 2.03196 R2 2.03049 -0.00113 0.00000 -0.00192 -0.00192 2.02858 R3 4.50038 0.00269 0.00000 -0.21513 -0.21540 4.28498 R4 2.58694 0.00002 0.00000 0.01587 0.01583 2.60277 R5 2.02989 -0.00104 0.00000 -0.00115 -0.00115 2.02874 R6 2.03154 -0.00101 0.00000 -0.00134 -0.00134 2.03020 R7 2.58801 0.00095 0.00000 0.02152 0.02150 2.60951 R8 2.04090 -0.00479 0.00000 -0.00203 -0.00203 2.03887 R9 2.60946 -0.00687 0.00000 -0.00343 -0.00340 2.60606 R10 2.03943 -0.00448 0.00000 -0.00228 -0.00228 2.03715 R11 2.61513 -0.00877 0.00000 -0.00605 -0.00602 2.60910 R12 2.03064 -0.00082 0.00000 -0.00106 -0.00106 2.02958 R13 2.02672 -0.00044 0.00000 -0.00002 -0.00002 2.02669 R14 4.46518 0.00133 0.00000 -0.12158 -0.12131 4.34387 R15 2.02814 -0.00091 0.00000 -0.00065 -0.00065 2.02749 R16 2.03174 -0.00122 0.00000 -0.00142 -0.00142 2.03032 A1 1.99916 0.00215 0.00000 0.01137 0.00983 2.00899 A2 1.73786 -0.01033 0.00000 -0.06767 -0.06778 1.67008 A3 2.08529 0.00016 0.00000 -0.00106 0.00022 2.08551 A4 1.73830 0.00101 0.00000 -0.02230 -0.02225 1.71605 A5 2.11647 -0.00110 0.00000 -0.00032 -0.00018 2.11629 A6 1.61977 0.00600 0.00000 0.06269 0.06216 1.68194 A7 1.73831 0.00051 0.00000 -0.02921 -0.02922 1.70910 A8 1.69675 -0.00922 0.00000 -0.04201 -0.04200 1.65475 A9 1.62816 0.00665 0.00000 0.06659 0.06600 1.69416 A10 2.02297 0.00078 0.00000 0.00388 0.00280 2.02577 A11 2.10378 0.00051 0.00000 0.00378 0.00421 2.10799 A12 2.08685 -0.00061 0.00000 -0.00683 -0.00606 2.08079 A13 2.06833 -0.00464 0.00000 -0.00831 -0.00851 2.05982 A14 2.12689 0.00692 0.00000 -0.00277 -0.00295 2.12394 A15 2.05027 -0.00338 0.00000 0.00095 0.00061 2.05088 A16 2.07450 -0.00452 0.00000 -0.01035 -0.01062 2.06387 A17 2.10678 0.00803 0.00000 0.00038 -0.00033 2.10645 A18 2.06992 -0.00467 0.00000 -0.00325 -0.00368 2.06623 A19 2.08278 0.00036 0.00000 0.00141 0.00220 2.08498 A20 2.10171 -0.00043 0.00000 0.00176 0.00141 2.10312 A21 1.61537 0.00740 0.00000 0.04674 0.04661 1.66198 A22 2.04443 -0.00031 0.00000 -0.00052 -0.00098 2.04345 A23 1.72826 -0.00924 0.00000 -0.05469 -0.05467 1.67359 A24 1.67815 0.00272 0.00000 -0.00065 -0.00089 1.67726 A25 1.64494 0.00604 0.00000 0.04655 0.04630 1.69124 A26 2.11212 -0.00048 0.00000 0.00538 0.00492 2.11704 A27 2.07681 0.00024 0.00000 0.00132 0.00205 2.07885 A28 1.67704 0.00337 0.00000 0.00530 0.00491 1.68195 A29 1.71576 -0.00931 0.00000 -0.05683 -0.05674 1.65902 A30 2.03421 0.00009 0.00000 -0.00552 -0.00582 2.02840 D1 -2.05441 0.00106 0.00000 0.01599 0.01460 -2.03981 D2 0.00349 -0.00040 0.00000 0.00237 0.00207 0.00556 D3 2.10423 -0.00111 0.00000 0.00152 0.00044 2.10467 D4 -0.01041 0.00074 0.00000 0.00308 0.00315 -0.00726 D5 2.04750 -0.00071 0.00000 -0.01053 -0.00939 2.03810 D6 -2.13495 -0.00143 0.00000 -0.01138 -0.01102 -2.14597 D7 2.12523 0.00116 0.00000 0.01357 0.01344 2.13867 D8 -2.10006 -0.00029 0.00000 -0.00005 0.00090 -2.09916 D9 0.00068 -0.00101 0.00000 -0.00090 -0.00073 -0.00004 D10 3.13653 0.00020 0.00000 -0.01394 -0.01396 3.12257 D11 -0.30404 -0.00467 0.00000 -0.05297 -0.05298 -0.35701 D12 0.44266 -0.00343 0.00000 -0.04249 -0.04263 0.40004 D13 -2.99790 -0.00831 0.00000 -0.08152 -0.08165 -3.07955 D14 -1.35512 -0.00823 0.00000 -0.05577 -0.05605 -1.41117 D15 1.48750 -0.01311 0.00000 -0.09480 -0.09507 1.39243 D16 1.41869 0.00665 0.00000 0.03849 0.03893 1.45762 D17 -1.45012 0.01223 0.00000 0.09421 0.09461 -1.35551 D18 -0.38190 0.00184 0.00000 0.03090 0.03095 -0.35094 D19 3.03247 0.00741 0.00000 0.08662 0.08663 3.11910 D20 -3.11551 -0.00025 0.00000 0.02770 0.02769 -3.08782 D21 0.29886 0.00532 0.00000 0.08341 0.08336 0.38222 D22 0.30127 0.00588 0.00000 0.06367 0.06377 0.36504 D23 3.08513 0.00463 0.00000 0.07199 0.07203 -3.12603 D24 -1.47612 0.01220 0.00000 0.09954 0.09954 -1.37658 D25 -3.13636 0.00082 0.00000 0.02352 0.02345 -3.11290 D26 -0.35250 -0.00043 0.00000 0.03184 0.03171 -0.32078 D27 1.36944 0.00714 0.00000 0.05939 0.05922 1.42866 D28 1.46865 -0.01279 0.00000 -0.10979 -0.10981 1.35884 D29 -3.07419 -0.00514 0.00000 -0.07360 -0.07357 3.13543 D30 -0.31042 -0.00556 0.00000 -0.07126 -0.07133 -0.38174 D31 -1.40086 -0.00724 0.00000 -0.05313 -0.05300 -1.45386 D32 0.33948 0.00041 0.00000 -0.01694 -0.01676 0.32272 D33 3.10326 -0.00002 0.00000 -0.01459 -0.01452 3.08874 D34 -0.01687 0.00041 0.00000 0.00583 0.00598 -0.01089 D35 -2.14337 -0.00066 0.00000 -0.00844 -0.00879 -2.15216 D36 2.07987 0.00035 0.00000 0.00735 0.00670 2.08657 D37 -2.11545 -0.00019 0.00000 0.00247 0.00331 -2.11215 D38 2.04123 -0.00126 0.00000 -0.01180 -0.01146 2.02977 D39 -0.01872 -0.00025 0.00000 0.00399 0.00403 -0.01469 D40 2.09443 0.00142 0.00000 0.01466 0.01505 2.10948 D41 -0.03208 0.00035 0.00000 0.00039 0.00029 -0.03179 D42 -2.09202 0.00136 0.00000 0.01618 0.01578 -2.07625 Item Value Threshold Converged? Maximum Force 0.013107 0.000450 NO RMS Force 0.004890 0.000300 NO Maximum Displacement 0.170091 0.001800 NO RMS Displacement 0.062060 0.001200 NO Predicted change in Energy=-1.185804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741915 0.178077 -0.874451 2 1 0 -1.544702 0.053636 -0.170006 3 1 0 -0.431650 1.192822 -1.036869 4 6 0 0.907155 -0.445077 0.551690 5 1 0 1.442811 0.485036 0.574030 6 1 0 0.246369 -0.629301 1.378502 7 6 0 -0.507823 -0.800082 -1.815430 8 1 0 0.292262 -0.642628 -2.521935 9 6 0 1.376272 -1.513120 -0.187282 10 1 0 2.077868 -1.315208 -0.981452 11 6 0 -0.965563 -2.090236 -1.648658 12 1 0 -1.778843 -2.278982 -0.973050 13 1 0 -0.760063 -2.840427 -2.387031 14 6 0 0.700048 -2.716844 -0.193660 15 1 0 1.052694 -3.551193 -0.768658 16 1 0 0.034956 -2.947024 0.618131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075266 0.000000 3 H 1.073476 1.813307 0.000000 4 C 2.267516 2.604067 2.645493 0.000000 5 H 2.639195 3.108848 2.570907 1.073563 0.000000 6 H 2.589278 2.464187 3.100622 1.074334 1.822195 7 C 1.377329 2.123999 2.140941 2.780548 3.341560 8 H 2.111228 3.064440 2.469483 3.140747 3.490041 9 C 2.796259 3.314682 3.363407 1.380893 2.139311 10 H 3.192573 3.956664 3.548375 2.116180 2.462458 11 C 2.407210 2.667958 3.381984 3.324929 4.168049 12 H 2.668723 2.478066 3.724571 3.592023 4.517999 13 H 3.376329 3.729137 4.265899 4.141666 4.967820 14 C 3.305042 3.565813 4.156589 2.399868 3.375364 15 H 4.139960 4.483263 4.978041 3.378233 4.271551 16 H 3.549308 3.481442 4.482752 2.650450 3.709856 6 7 8 9 10 6 H 0.000000 7 C 3.286210 0.000000 8 H 3.900730 1.078925 0.000000 9 C 2.123557 2.590194 2.717249 0.000000 10 H 3.065002 2.765262 2.452313 1.078013 0.000000 11 C 3.573067 1.379070 2.107204 2.820084 3.210655 12 H 3.514645 2.124203 3.060421 3.340468 3.975318 13 H 4.481207 2.133860 2.440473 3.341342 3.515081 14 C 2.652424 2.786228 3.144762 1.380678 2.117448 15 H 3.714553 3.331600 3.480228 2.143931 2.468986 16 H 2.448407 3.290317 3.903391 2.122239 3.065123 11 12 13 14 15 11 C 0.000000 12 H 1.074009 0.000000 13 H 1.072480 1.830976 0.000000 14 C 2.298678 2.635161 2.637816 0.000000 15 H 2.642378 3.110932 2.531878 1.072903 0.000000 16 H 2.621728 2.503598 3.110372 1.074400 1.823182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098587 1.233499 0.194661 2 1 0 -1.206868 1.271703 1.263779 3 1 0 -1.225760 2.172446 -0.309876 4 6 0 1.167986 1.168393 0.200502 5 1 0 1.344008 2.095945 -0.310576 6 1 0 1.256115 1.195026 1.270884 7 6 0 -1.284064 0.037808 -0.463333 8 1 0 -1.187227 0.030280 -1.537877 9 6 0 1.305015 -0.037968 -0.457361 10 1 0 1.264098 -0.039257 -1.534596 11 6 0 -1.193896 -1.171822 0.192791 12 1 0 -1.312294 -1.204116 1.259765 13 1 0 -1.327777 -2.092117 -0.341387 14 6 0 1.103976 -1.230608 0.208571 15 1 0 1.202364 -2.173226 -0.294331 16 1 0 1.190760 -1.252495 1.279236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4955701 3.6819764 2.3791308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9592602903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590767803 A.U. after 12 cycles Convg = 0.6487D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010348802 -0.000822439 0.005383881 2 1 0.000004518 -0.000188267 -0.000896179 3 1 0.002036930 -0.001283526 -0.000258145 4 6 -0.003914290 0.003493544 -0.012516229 5 1 -0.000577212 -0.000578178 -0.000181798 6 1 0.000602703 0.000721056 0.000149321 7 6 -0.020876950 -0.004228661 -0.005618244 8 1 -0.007159872 0.002314982 -0.002818412 9 6 0.000975357 -0.012934037 0.018527013 10 1 0.002645695 -0.002164972 0.005460636 11 6 0.014143463 0.007742787 0.001768953 12 1 0.000229620 -0.001509968 -0.000735136 13 1 -0.001300046 -0.000212718 0.000432258 14 6 0.002838239 0.009735368 -0.007980822 15 1 0.000390976 0.000666682 0.000366547 16 1 -0.000387934 -0.000751652 -0.001083644 ------------------------------------------------------------------- Cartesian Forces: Max 0.020876950 RMS 0.006240271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009683575 RMS 0.003645936 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 --- -0.19978 0.00616 0.01479 0.01682 0.01983 Eigenvalues --- 0.02393 0.04010 0.04989 0.05285 0.05842 Eigenvalues --- 0.06160 0.06283 0.06615 0.06743 0.07221 Eigenvalues --- 0.07849 0.07911 0.07958 0.08428 0.08834 Eigenvalues --- 0.08952 0.09096 0.14179 0.14984 0.15151 Eigenvalues --- 0.16674 0.18305 0.31210 0.34334 0.34343 Eigenvalues --- 0.34428 0.34438 0.34442 0.34451 0.34535 Eigenvalues --- 0.34536 0.34599 0.38173 0.38778 0.40387 Eigenvalues --- 0.42009 0.507231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 D13 R11 R9 1 0.61510 -0.53841 0.17019 -0.16611 -0.16170 D12 R7 R4 D19 A25 1 0.14737 0.14499 0.14404 -0.14392 -0.12873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01017 0.00440 0.00444 -0.19978 2 R2 -0.01189 0.00509 0.00059 0.00616 3 R3 0.43088 -0.53841 -0.01850 0.01479 4 R4 -0.05961 0.14404 -0.00278 0.01682 5 R5 -0.01174 0.00357 0.00054 0.01983 6 R6 -0.01068 0.00157 0.00513 0.02393 7 R7 -0.06930 0.14499 -0.00086 0.04010 8 R8 -0.00542 -0.01778 0.00018 0.04989 9 R9 0.02683 -0.16170 0.00079 0.05285 10 R10 -0.00580 -0.01738 0.00089 0.05842 11 R11 0.03626 -0.16611 0.00061 0.06160 12 R12 -0.00527 0.00311 0.00533 0.06283 13 R13 -0.00522 0.00149 0.00069 0.06615 14 R14 -0.57566 0.61510 -0.00202 0.06743 15 R15 -0.00492 0.00427 0.00018 0.07221 16 R16 -0.00523 0.00659 0.00031 0.07849 17 A1 0.01683 -0.00365 0.00031 0.07911 18 A2 -0.06773 -0.00402 -0.00002 0.07958 19 A3 0.02100 -0.02102 -0.00025 0.08428 20 A4 -0.04664 0.04785 0.00036 0.08834 21 A5 0.02749 -0.03158 0.00047 0.08952 22 A6 -0.04864 0.09307 -0.00086 0.09096 23 A7 -0.00405 0.01238 -0.00005 0.14179 24 A8 -0.02014 0.04905 0.00321 0.14984 25 A9 0.00034 0.08531 0.00055 0.15151 26 A10 -0.08348 0.01105 0.00834 0.16674 27 A11 0.05456 -0.03729 0.00145 0.18305 28 A12 0.03743 -0.03149 0.00760 0.31210 29 A13 0.01000 -0.02341 -0.00069 0.34334 30 A14 -0.02184 0.05775 -0.00025 0.34343 31 A15 -0.01083 -0.02590 -0.00054 0.34428 32 A16 0.00792 -0.02068 0.00021 0.34438 33 A17 -0.02728 0.05740 0.00006 0.34442 34 A18 -0.00274 -0.02701 -0.00045 0.34451 35 A19 0.02270 0.01644 -0.00027 0.34535 36 A20 0.01216 0.00762 -0.00017 0.34536 37 A21 0.17913 -0.11169 0.00013 0.34599 38 A22 -0.10026 0.02061 0.00377 0.38173 39 A23 -0.02799 -0.03079 0.00508 0.38778 40 A24 0.03714 0.01323 0.00352 0.40387 41 A25 0.15236 -0.12873 -0.00597 0.42009 42 A26 -0.02483 0.01799 -0.02252 0.50723 43 A27 -0.00032 0.02198 0.000001000.00000 44 A28 0.01446 0.02396 0.000001000.00000 45 A29 -0.07033 -0.01060 0.000001000.00000 46 A30 -0.01215 0.00319 0.000001000.00000 47 D1 0.04776 -0.01562 0.000001000.00000 48 D2 -0.04235 0.00753 0.000001000.00000 49 D3 -0.00793 -0.00071 0.000001000.00000 50 D4 0.04204 -0.01142 0.000001000.00000 51 D5 -0.04808 0.01173 0.000001000.00000 52 D6 -0.01365 0.00349 0.000001000.00000 53 D7 0.04789 -0.01028 0.000001000.00000 54 D8 -0.04222 0.01288 0.000001000.00000 55 D9 -0.00780 0.00463 0.000001000.00000 56 D10 0.00585 -0.00852 0.000001000.00000 57 D11 -0.07235 0.01430 0.000001000.00000 58 D12 -0.17812 0.14737 0.000001000.00000 59 D13 -0.25633 0.17019 0.000001000.00000 60 D14 -0.09772 0.03762 0.000001000.00000 61 D15 -0.17593 0.06044 0.000001000.00000 62 D16 0.10105 -0.05672 0.000001000.00000 63 D17 0.17681 -0.08441 0.000001000.00000 64 D18 0.09084 -0.11623 0.000001000.00000 65 D19 0.16660 -0.14392 0.000001000.00000 66 D20 0.08599 0.04376 0.000001000.00000 67 D21 0.16175 0.01607 0.000001000.00000 68 D22 0.13979 -0.04964 0.000001000.00000 69 D23 -0.09378 0.10046 0.000001000.00000 70 D24 0.06255 0.04886 0.000001000.00000 71 D25 0.06582 -0.02658 0.000001000.00000 72 D26 -0.16775 0.12352 0.000001000.00000 73 D27 -0.01141 0.07191 0.000001000.00000 74 D28 -0.08066 -0.03685 0.000001000.00000 75 D29 0.02890 -0.08687 0.000001000.00000 76 D30 -0.08787 0.04609 0.000001000.00000 77 D31 -0.00674 -0.06577 0.000001000.00000 78 D32 0.10281 -0.11579 0.000001000.00000 79 D33 -0.01396 0.01718 0.000001000.00000 80 D34 -0.00849 0.00130 0.000001000.00000 81 D35 -0.01808 0.00470 0.000001000.00000 82 D36 0.00403 -0.00049 0.000001000.00000 83 D37 -0.05799 0.00902 0.000001000.00000 84 D38 -0.06759 0.01241 0.000001000.00000 85 D39 -0.04547 0.00723 0.000001000.00000 86 D40 0.04281 -0.00889 0.000001000.00000 87 D41 0.03322 -0.00550 0.000001000.00000 88 D42 0.05533 -0.01069 0.000001000.00000 RFO step: Lambda0=9.864102776D-05 Lambda=-1.48019461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.06003458 RMS(Int)= 0.00226778 Iteration 2 RMS(Cart)= 0.00332037 RMS(Int)= 0.00046103 Iteration 3 RMS(Cart)= 0.00001025 RMS(Int)= 0.00046098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03196 -0.00057 0.00000 -0.00168 -0.00168 2.03028 R2 2.02858 -0.00059 0.00000 -0.00179 -0.00179 2.02679 R3 4.28498 0.00000 0.00000 -0.19456 -0.19475 4.09023 R4 2.60277 -0.00104 0.00000 0.00567 0.00568 2.60845 R5 2.02874 -0.00079 0.00000 -0.00228 -0.00228 2.02645 R6 2.03020 -0.00038 0.00000 -0.00030 -0.00030 2.02990 R7 2.60951 -0.00239 0.00000 0.00151 0.00143 2.61094 R8 2.03887 -0.00313 0.00000 0.00056 0.00056 2.03943 R9 2.60606 -0.00901 0.00000 -0.01086 -0.01073 2.59534 R10 2.03715 -0.00270 0.00000 0.00133 0.00133 2.03848 R11 2.60910 -0.00968 0.00000 -0.01224 -0.01232 2.59679 R12 2.02958 -0.00037 0.00000 -0.00070 -0.00070 2.02889 R13 2.02669 -0.00040 0.00000 -0.00088 -0.00088 2.02581 R14 4.34387 0.00409 0.00000 -0.15222 -0.15203 4.19184 R15 2.02749 -0.00059 0.00000 -0.00120 -0.00120 2.02629 R16 2.03032 -0.00042 0.00000 -0.00033 -0.00033 2.02999 A1 2.00899 0.00112 0.00000 0.00557 0.00516 2.01415 A2 1.67008 -0.00611 0.00000 -0.04623 -0.04611 1.62397 A3 2.08551 -0.00002 0.00000 -0.00477 -0.00410 2.08141 A4 1.71605 0.00227 0.00000 -0.00323 -0.00325 1.71280 A5 2.11629 -0.00151 0.00000 -0.00922 -0.00972 2.10657 A6 1.68194 0.00453 0.00000 0.06677 0.06675 1.74868 A7 1.70910 0.00216 0.00000 0.00048 0.00051 1.70961 A8 1.65475 -0.00597 0.00000 -0.03331 -0.03324 1.62150 A9 1.69416 0.00514 0.00000 0.06762 0.06733 1.76149 A10 2.02577 0.00015 0.00000 -0.00357 -0.00388 2.02189 A11 2.10799 -0.00054 0.00000 -0.00574 -0.00670 2.10129 A12 2.08079 -0.00025 0.00000 -0.00540 -0.00491 2.07587 A13 2.05982 -0.00254 0.00000 -0.00221 -0.00252 2.05730 A14 2.12394 0.00332 0.00000 -0.01867 -0.01934 2.10460 A15 2.05088 -0.00173 0.00000 0.00509 0.00467 2.05555 A16 2.06387 -0.00234 0.00000 -0.00334 -0.00391 2.05996 A17 2.10645 0.00405 0.00000 -0.01673 -0.01699 2.08946 A18 2.06623 -0.00262 0.00000 0.00357 0.00282 2.06905 A19 2.08498 0.00062 0.00000 0.00086 0.00164 2.08662 A20 2.10312 -0.00057 0.00000 -0.00122 -0.00277 2.10035 A21 1.66198 0.00488 0.00000 0.06234 0.06250 1.72448 A22 2.04345 -0.00061 0.00000 -0.01046 -0.01034 2.03312 A23 1.67359 -0.00671 0.00000 -0.05406 -0.05404 1.61955 A24 1.67726 0.00329 0.00000 0.02157 0.02098 1.69824 A25 1.69124 0.00381 0.00000 0.05677 0.05666 1.74791 A26 2.11704 -0.00088 0.00000 -0.00453 -0.00605 2.11099 A27 2.07885 0.00044 0.00000 0.00113 0.00202 2.08087 A28 1.68195 0.00337 0.00000 0.02287 0.02253 1.70448 A29 1.65902 -0.00646 0.00000 -0.05516 -0.05497 1.60405 A30 2.02840 0.00009 0.00000 -0.00664 -0.00647 2.02193 D1 -2.03981 0.00024 0.00000 0.00995 0.00977 -2.03004 D2 0.00556 -0.00044 0.00000 -0.00028 -0.00045 0.00511 D3 2.10467 -0.00097 0.00000 -0.00073 -0.00142 2.10325 D4 -0.00726 0.00051 0.00000 0.00523 0.00535 -0.00191 D5 2.03810 -0.00017 0.00000 -0.00500 -0.00487 2.03324 D6 -2.14597 -0.00070 0.00000 -0.00545 -0.00584 -2.15181 D7 2.13867 0.00058 0.00000 0.01141 0.01219 2.15086 D8 -2.09916 -0.00010 0.00000 0.00118 0.00198 -2.09718 D9 -0.00004 -0.00063 0.00000 0.00073 0.00101 0.00096 D10 3.12257 -0.00152 0.00000 -0.04841 -0.04850 3.07407 D11 -0.35701 -0.00511 0.00000 -0.10053 -0.10040 -0.45742 D12 0.40004 -0.00068 0.00000 -0.02651 -0.02670 0.37334 D13 -3.07955 -0.00428 0.00000 -0.07863 -0.07860 3.12503 D14 -1.41117 -0.00596 0.00000 -0.06376 -0.06381 -1.47498 D15 1.39243 -0.00956 0.00000 -0.11589 -0.11572 1.27671 D16 1.45762 0.00517 0.00000 0.04833 0.04856 1.50619 D17 -1.35551 0.00879 0.00000 0.10392 0.10402 -1.25149 D18 -0.35094 -0.00057 0.00000 0.00585 0.00608 -0.34487 D19 3.11910 0.00305 0.00000 0.06143 0.06153 -3.10255 D20 -3.08782 0.00117 0.00000 0.04805 0.04811 -3.03971 D21 0.38222 0.00479 0.00000 0.10364 0.10357 0.48579 D22 0.36504 0.00476 0.00000 0.08930 0.08937 0.45440 D23 -3.12603 0.00281 0.00000 0.05186 0.05175 -3.07428 D24 -1.37658 0.00957 0.00000 0.11536 0.11516 -1.26142 D25 -3.11290 0.00102 0.00000 0.03612 0.03619 -3.07671 D26 -0.32078 -0.00092 0.00000 -0.00133 -0.00142 -0.32220 D27 1.42866 0.00584 0.00000 0.06218 0.06199 1.49065 D28 1.35884 -0.00925 0.00000 -0.11293 -0.11272 1.24613 D29 3.13543 -0.00298 0.00000 -0.05000 -0.05007 3.08535 D30 -0.38174 -0.00404 0.00000 -0.08216 -0.08221 -0.46395 D31 -1.45386 -0.00568 0.00000 -0.05599 -0.05571 -1.50957 D32 0.32272 0.00059 0.00000 0.00693 0.00693 0.32966 D33 3.08874 -0.00048 0.00000 -0.02522 -0.02520 3.06353 D34 -0.01089 0.00026 0.00000 0.00499 0.00480 -0.00609 D35 -2.15216 -0.00036 0.00000 -0.00721 -0.00859 -2.16075 D36 2.08657 0.00013 0.00000 0.00538 0.00432 2.09089 D37 -2.11215 -0.00010 0.00000 0.00231 0.00323 -2.10892 D38 2.02977 -0.00072 0.00000 -0.00989 -0.01016 2.01961 D39 -0.01469 -0.00023 0.00000 0.00271 0.00274 -0.01195 D40 2.10948 0.00114 0.00000 0.01877 0.01998 2.12946 D41 -0.03179 0.00052 0.00000 0.00657 0.00659 -0.02520 D42 -2.07625 0.00100 0.00000 0.01917 0.01949 -2.05675 Item Value Threshold Converged? Maximum Force 0.009684 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.186940 0.001800 NO RMS Displacement 0.059974 0.001200 NO Predicted change in Energy=-8.267559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701898 0.159697 -0.849989 2 1 0 -1.471499 0.027383 -0.112088 3 1 0 -0.386827 1.172391 -1.009679 4 6 0 0.868979 -0.438447 0.513624 5 1 0 1.403160 0.490971 0.541455 6 1 0 0.179773 -0.606787 1.320165 7 6 0 -0.543454 -0.791629 -1.837509 8 1 0 0.193338 -0.605571 -2.603821 9 6 0 1.395110 -1.527394 -0.154459 10 1 0 2.157056 -1.347148 -0.896468 11 6 0 -0.929956 -2.092032 -1.623544 12 1 0 -1.704152 -2.303908 -0.910498 13 1 0 -0.749005 -2.840461 -2.369413 14 6 0 0.677909 -2.697683 -0.220514 15 1 0 1.043911 -3.538127 -0.776796 16 1 0 -0.032568 -2.921807 0.553402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074379 0.000000 3 H 1.072530 1.814725 0.000000 4 C 2.164457 2.467054 2.548000 0.000000 5 H 2.545020 2.984241 2.464630 1.072354 0.000000 6 H 2.464631 2.276009 2.985747 1.074175 1.818829 7 C 1.380334 2.123471 2.137104 2.765418 3.330742 8 H 2.112584 3.062850 2.457444 3.194196 3.543845 9 C 2.779834 3.261376 3.345974 1.381649 2.134985 10 H 3.232082 3.958661 3.582211 2.115003 2.452482 11 C 2.391794 2.658889 3.365751 3.246228 4.099092 12 H 2.660361 2.475178 3.718849 3.482682 4.424354 13 H 3.363304 3.720490 4.252414 4.086495 4.919695 14 C 3.234923 3.472419 4.090711 2.383194 3.357693 15 H 4.089878 4.413840 4.928511 3.362112 4.254465 16 H 3.451547 3.348301 4.396724 2.642243 3.702501 6 7 8 9 10 6 H 0.000000 7 C 3.244708 0.000000 8 H 3.924010 1.079220 0.000000 9 C 2.121103 2.670587 2.879825 0.000000 10 H 3.061249 2.913230 2.705768 1.078716 0.000000 11 C 3.478918 1.373394 2.105303 2.807660 3.257780 12 H 3.377166 2.119800 3.058130 3.283290 3.978003 13 H 4.411906 2.126707 2.436738 3.350730 3.583955 14 C 2.644556 2.781985 3.208099 1.374161 2.113938 15 H 3.706310 3.344860 3.558283 2.133937 2.460447 16 H 2.447924 3.242702 3.922250 2.117479 3.062046 11 12 13 14 15 11 C 0.000000 12 H 1.073641 0.000000 13 H 1.072012 1.824452 0.000000 14 C 2.218228 2.511046 2.583454 0.000000 15 H 2.589271 3.015464 2.497542 1.072265 0.000000 16 H 2.496583 2.306295 3.010440 1.074223 1.818814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057160 1.218474 0.190419 2 1 0 -1.115693 1.261228 1.262350 3 1 0 -1.186550 2.155476 -0.315157 4 6 0 1.106732 1.169243 0.195242 5 1 0 1.277424 2.098718 -0.311592 6 1 0 1.159590 1.203983 1.267553 7 6 0 -1.327137 0.027458 -0.452943 8 1 0 -1.324249 0.024987 -1.532156 9 6 0 1.342805 -0.030951 -0.447221 10 1 0 1.380954 -0.029886 -1.525261 11 6 0 -1.142145 -1.171810 0.190289 12 1 0 -1.199583 -1.212528 1.261618 13 1 0 -1.293777 -2.095553 -0.332126 14 6 0 1.075668 -1.213746 0.199271 15 1 0 1.202826 -2.155072 -0.298211 16 1 0 1.106480 -1.243360 1.272643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546641 3.7758574 2.4256943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5653700364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.598525813 A.U. after 13 cycles Convg = 0.8067D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011431453 0.001575738 0.007565719 2 1 -0.002017629 0.001121971 -0.002189427 3 1 -0.001078927 0.000575073 -0.001293438 4 6 -0.005185192 0.008329474 -0.008815133 5 1 0.001352430 -0.000176460 0.002118973 6 1 0.002067117 0.000369487 0.001506764 7 6 -0.010837589 -0.003961045 -0.001962558 8 1 -0.005993887 0.001363002 -0.001359822 9 6 -0.001602672 -0.007868070 0.008106128 10 1 0.001292577 -0.002227840 0.004764000 11 6 0.006872770 0.002820351 -0.003290388 12 1 -0.000661247 -0.000733071 -0.001184610 13 1 -0.001757058 -0.000733522 -0.000418116 14 6 0.004581315 0.001027199 -0.004040258 15 1 0.000668336 -0.000605316 0.000504953 16 1 0.000868203 -0.000876972 -0.000012788 ------------------------------------------------------------------- Cartesian Forces: Max 0.011431453 RMS 0.004183276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006233800 RMS 0.002429699 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 --- -0.19857 0.00605 0.01536 0.01601 0.02016 Eigenvalues --- 0.02557 0.04173 0.04980 0.05224 0.06001 Eigenvalues --- 0.06243 0.06418 0.06606 0.06751 0.06844 Eigenvalues --- 0.08018 0.08082 0.08128 0.08503 0.08731 Eigenvalues --- 0.09226 0.09327 0.14737 0.14838 0.15079 Eigenvalues --- 0.16870 0.18696 0.31054 0.34336 0.34345 Eigenvalues --- 0.34429 0.34438 0.34443 0.34452 0.34535 Eigenvalues --- 0.34537 0.34599 0.38261 0.38801 0.40395 Eigenvalues --- 0.41926 0.505231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R11 R9 D13 1 0.59826 -0.56788 -0.16636 -0.16217 0.15712 R7 R4 D12 D19 D26 1 0.14453 0.14366 0.14210 -0.13317 0.12267 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00821 0.00427 0.00784 -0.19857 2 R2 -0.00965 0.00489 0.00051 0.00605 3 R3 0.36956 -0.56788 -0.00801 0.01536 4 R4 -0.04360 0.14366 -0.00634 0.01601 5 R5 -0.00954 0.00331 0.00017 0.02016 6 R6 -0.00843 0.00161 0.00393 0.02557 7 R7 -0.06620 0.14453 -0.00039 0.04173 8 R8 -0.00390 -0.01737 0.00020 0.04980 9 R9 0.02043 -0.16217 -0.00014 0.05224 10 R10 -0.00405 -0.01692 0.00031 0.06001 11 R11 0.03830 -0.16636 0.00013 0.06243 12 R12 -0.00347 0.00311 -0.00069 0.06418 13 R13 -0.00347 0.00139 -0.00037 0.06606 14 R14 -0.53278 0.59826 -0.00028 0.06751 15 R15 -0.00322 0.00415 0.00019 0.06844 16 R16 -0.00347 0.00666 -0.00015 0.08018 17 A1 0.01690 -0.00358 -0.00049 0.08082 18 A2 -0.07044 -0.00775 -0.00002 0.08128 19 A3 0.02127 -0.02169 -0.00004 0.08503 20 A4 -0.05048 0.05051 -0.00013 0.08731 21 A5 0.01748 -0.03481 0.00037 0.09226 22 A6 -0.01195 0.09604 0.00036 0.09327 23 A7 -0.05912 0.01546 0.00100 0.14737 24 A8 0.00482 0.04588 0.00049 0.14838 25 A9 0.00325 0.08994 0.00049 0.15079 26 A10 -0.11026 0.00854 -0.00251 0.16870 27 A11 0.07567 -0.03984 0.00033 0.18696 28 A12 0.05319 -0.03400 0.00908 0.31054 29 A13 -0.01604 -0.02136 0.00021 0.34336 30 A14 -0.01775 0.05173 0.00046 0.34345 31 A15 -0.00507 -0.02310 0.00004 0.34429 32 A16 0.01014 -0.01883 -0.00008 0.34438 33 A17 -0.02442 0.05192 -0.00044 0.34443 34 A18 -0.02481 -0.02427 0.00030 0.34452 35 A19 0.04229 0.01639 0.00007 0.34535 36 A20 0.03228 0.01170 0.00041 0.34537 37 A21 0.16285 -0.10531 -0.00005 0.34599 38 A22 -0.12287 0.02003 0.00799 0.38261 39 A23 -0.01465 -0.03575 0.00818 0.38801 40 A24 -0.02949 0.01577 0.00543 0.40395 41 A25 0.16906 -0.12204 -0.00229 0.41926 42 A26 -0.03722 0.02068 -0.00893 0.50523 43 A27 0.00383 0.02161 0.000001000.00000 44 A28 0.01068 0.02576 0.000001000.00000 45 A29 -0.07494 -0.01630 0.000001000.00000 46 A30 -0.01079 0.00340 0.000001000.00000 47 D1 0.05682 -0.01239 0.000001000.00000 48 D2 -0.06200 0.00659 0.000001000.00000 49 D3 -0.00530 -0.00152 0.000001000.00000 50 D4 0.05442 -0.01092 0.000001000.00000 51 D5 -0.06440 0.00806 0.000001000.00000 52 D6 -0.00770 -0.00005 0.000001000.00000 53 D7 0.05381 -0.00428 0.000001000.00000 54 D8 -0.06501 0.01471 0.000001000.00000 55 D9 -0.00830 0.00659 0.000001000.00000 56 D10 0.01354 -0.01342 0.000001000.00000 57 D11 -0.09777 0.00160 0.000001000.00000 58 D12 -0.13395 0.14210 0.000001000.00000 59 D13 -0.24525 0.15712 0.000001000.00000 60 D14 -0.07078 0.02886 0.000001000.00000 61 D15 -0.18209 0.04387 0.000001000.00000 62 D16 0.08376 -0.04980 0.000001000.00000 63 D17 0.20007 -0.06918 0.000001000.00000 64 D18 0.12555 -0.11378 0.000001000.00000 65 D19 0.24186 -0.13317 0.000001000.00000 66 D20 0.10672 0.04781 0.000001000.00000 67 D21 0.22303 0.02842 0.000001000.00000 68 D22 0.18860 -0.03853 0.000001000.00000 69 D23 0.01978 0.10731 0.000001000.00000 70 D24 0.09868 0.06225 0.000001000.00000 71 D25 0.07502 -0.02317 0.000001000.00000 72 D26 -0.09379 0.12267 0.000001000.00000 73 D27 -0.01490 0.07761 0.000001000.00000 74 D28 -0.09633 -0.04995 0.000001000.00000 75 D29 0.01711 -0.09325 0.000001000.00000 76 D30 -0.10904 0.03561 0.000001000.00000 77 D31 0.01296 -0.07073 0.000001000.00000 78 D32 0.12640 -0.11403 0.000001000.00000 79 D33 0.00026 0.01483 0.000001000.00000 80 D34 -0.00841 0.00069 0.000001000.00000 81 D35 -0.01968 0.00519 0.000001000.00000 82 D36 0.00264 0.00179 0.000001000.00000 83 D37 -0.07268 0.00694 0.000001000.00000 84 D38 -0.08395 0.01145 0.000001000.00000 85 D39 -0.06162 0.00804 0.000001000.00000 86 D40 0.05811 -0.00925 0.000001000.00000 87 D41 0.04684 -0.00475 0.000001000.00000 88 D42 0.06917 -0.00816 0.000001000.00000 RFO step: Lambda0=3.086959797D-04 Lambda=-6.20091514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05187000 RMS(Int)= 0.00213242 Iteration 2 RMS(Cart)= 0.00280434 RMS(Int)= 0.00075285 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00075284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03028 -0.00020 0.00000 -0.00115 -0.00115 2.02913 R2 2.02679 0.00042 0.00000 0.00182 0.00182 2.02861 R3 4.09023 -0.00008 0.00000 -0.14736 -0.14745 3.94278 R4 2.60845 0.00430 0.00000 0.01806 0.01813 2.62658 R5 2.02645 0.00058 0.00000 0.00289 0.00289 2.02934 R6 2.02990 -0.00025 0.00000 -0.00063 -0.00063 2.02926 R7 2.61094 0.00477 0.00000 0.01818 0.01807 2.62900 R8 2.03943 -0.00289 0.00000 -0.00188 -0.00188 2.03755 R9 2.59534 -0.00190 0.00000 0.01340 0.01365 2.60899 R10 2.03848 -0.00274 0.00000 -0.00175 -0.00175 2.03673 R11 2.59679 -0.00200 0.00000 0.01448 0.01427 2.61106 R12 2.02889 -0.00017 0.00000 -0.00066 -0.00066 2.02823 R13 2.02581 0.00051 0.00000 0.00283 0.00283 2.02864 R14 4.19184 0.00618 0.00000 -0.18616 -0.18607 4.00577 R15 2.02629 0.00044 0.00000 0.00235 0.00235 2.02864 R16 2.02999 -0.00040 0.00000 -0.00179 -0.00179 2.02819 A1 2.01415 0.00008 0.00000 -0.01000 -0.01075 2.00340 A2 1.62397 -0.00176 0.00000 -0.00041 0.00033 1.62430 A3 2.08141 -0.00034 0.00000 -0.01225 -0.01322 2.06819 A4 1.71280 0.00295 0.00000 0.02230 0.02275 1.73555 A5 2.10657 -0.00119 0.00000 -0.01007 -0.01143 2.09515 A6 1.74868 0.00216 0.00000 0.05212 0.05089 1.79957 A7 1.70961 0.00304 0.00000 0.03148 0.03204 1.74164 A8 1.62150 -0.00175 0.00000 -0.00209 -0.00156 1.61994 A9 1.76149 0.00172 0.00000 0.04589 0.04417 1.80566 A10 2.02189 -0.00053 0.00000 -0.02033 -0.02106 2.00083 A11 2.10129 -0.00035 0.00000 -0.00359 -0.00549 2.09579 A12 2.07587 -0.00047 0.00000 -0.00971 -0.01011 2.06576 A13 2.05730 -0.00302 0.00000 -0.00589 -0.00562 2.05168 A14 2.10460 0.00546 0.00000 0.00133 0.00042 2.10502 A15 2.05555 -0.00268 0.00000 -0.00247 -0.00212 2.05343 A16 2.05996 -0.00278 0.00000 -0.00872 -0.00868 2.05129 A17 2.08946 0.00623 0.00000 0.00981 0.00942 2.09888 A18 2.06905 -0.00363 0.00000 -0.00871 -0.00871 2.06034 A19 2.08662 0.00021 0.00000 -0.00767 -0.00779 2.07884 A20 2.10035 -0.00016 0.00000 0.00285 -0.00015 2.10020 A21 1.72448 0.00179 0.00000 0.06338 0.06214 1.78662 A22 2.03312 -0.00071 0.00000 -0.02463 -0.02478 2.00834 A23 1.61955 -0.00307 0.00000 -0.03099 -0.03052 1.58903 A24 1.69824 0.00290 0.00000 0.04252 0.04207 1.74032 A25 1.74791 0.00055 0.00000 0.05078 0.04915 1.79706 A26 2.11099 -0.00027 0.00000 -0.00305 -0.00531 2.10568 A27 2.08087 0.00005 0.00000 -0.00764 -0.00749 2.07338 A28 1.70448 0.00303 0.00000 0.04011 0.04036 1.74483 A29 1.60405 -0.00253 0.00000 -0.02856 -0.02792 1.57613 A30 2.02193 -0.00024 0.00000 -0.01526 -0.01540 2.00653 D1 -2.03004 0.00016 0.00000 0.01600 0.01656 -2.01348 D2 0.00511 -0.00031 0.00000 -0.00108 -0.00101 0.00410 D3 2.10325 -0.00095 0.00000 -0.00378 -0.00387 2.09938 D4 -0.00191 0.00029 0.00000 0.00864 0.00872 0.00681 D5 2.03324 -0.00018 0.00000 -0.00845 -0.00886 2.02438 D6 -2.15181 -0.00081 0.00000 -0.01115 -0.01172 -2.16352 D7 2.15086 0.00057 0.00000 0.01998 0.02091 2.17177 D8 -2.09718 0.00010 0.00000 0.00290 0.00333 -2.09385 D9 0.00096 -0.00054 0.00000 0.00020 0.00047 0.00144 D10 3.07407 -0.00298 0.00000 -0.11862 -0.11801 2.95606 D11 -0.45742 -0.00431 0.00000 -0.13913 -0.13866 -0.59608 D12 0.37334 0.00074 0.00000 -0.03295 -0.03336 0.33997 D13 3.12503 -0.00058 0.00000 -0.05346 -0.05402 3.07101 D14 -1.47498 -0.00386 0.00000 -0.09134 -0.09130 -1.56629 D15 1.27671 -0.00519 0.00000 -0.11184 -0.11196 1.16475 D16 1.50619 0.00338 0.00000 0.07335 0.07357 1.57976 D17 -1.25149 0.00471 0.00000 0.09695 0.09757 -1.15392 D18 -0.34487 -0.00133 0.00000 0.00582 0.00626 -0.33861 D19 -3.10255 0.00000 0.00000 0.02942 0.03025 -3.07230 D20 -3.03971 0.00220 0.00000 0.09531 0.09475 -2.94497 D21 0.48579 0.00353 0.00000 0.11891 0.11874 0.60453 D22 0.45440 0.00297 0.00000 0.10099 0.10085 0.55525 D23 -3.07428 0.00089 0.00000 0.00902 0.00941 -3.06486 D24 -1.26142 0.00546 0.00000 0.10146 0.10196 -1.15947 D25 -3.07671 0.00157 0.00000 0.07976 0.07942 -2.99729 D26 -0.32220 -0.00051 0.00000 -0.01221 -0.01202 -0.33422 D27 1.49065 0.00406 0.00000 0.08023 0.08052 1.57117 D28 1.24613 -0.00511 0.00000 -0.09777 -0.09821 1.14791 D29 3.08535 -0.00114 0.00000 -0.01591 -0.01660 3.06875 D30 -0.46395 -0.00248 0.00000 -0.09220 -0.09210 -0.55606 D31 -1.50957 -0.00397 0.00000 -0.07407 -0.07413 -1.58371 D32 0.32966 0.00000 0.00000 0.00779 0.00747 0.33713 D33 3.06353 -0.00134 0.00000 -0.06850 -0.06802 2.99551 D34 -0.00609 0.00014 0.00000 0.00749 0.00707 0.00098 D35 -2.16075 -0.00065 0.00000 -0.01566 -0.01749 -2.17824 D36 2.09089 -0.00030 0.00000 0.00042 -0.00067 2.09022 D37 -2.10892 0.00030 0.00000 0.01242 0.01308 -2.09584 D38 2.01961 -0.00049 0.00000 -0.01072 -0.01148 2.00812 D39 -0.01195 -0.00014 0.00000 0.00535 0.00534 -0.00660 D40 2.12946 0.00119 0.00000 0.03755 0.03919 2.16865 D41 -0.02520 0.00040 0.00000 0.01440 0.01464 -0.01057 D42 -2.05675 0.00075 0.00000 0.03048 0.03146 -2.02529 Item Value Threshold Converged? Maximum Force 0.006234 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.217773 0.001800 NO RMS Displacement 0.051562 0.001200 NO Predicted change in Energy=-3.690051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666404 0.158832 -0.829105 2 1 0 -1.435688 0.045200 -0.088653 3 1 0 -0.363332 1.172407 -1.011322 4 6 0 0.843924 -0.418118 0.489691 5 1 0 1.402298 0.497813 0.539778 6 1 0 0.153642 -0.566439 1.298791 7 6 0 -0.577426 -0.787153 -1.843549 8 1 0 0.078098 -0.570241 -2.671686 9 6 0 1.396537 -1.539124 -0.121396 10 1 0 2.219847 -1.382133 -0.798999 11 6 0 -0.884989 -2.110749 -1.599420 12 1 0 -1.636604 -2.346234 -0.870327 13 1 0 -0.747624 -2.849566 -2.366036 14 6 0 0.651538 -2.694403 -0.260826 15 1 0 1.047545 -3.540392 -0.789886 16 1 0 -0.081486 -2.930253 0.486815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073769 0.000000 3 H 1.073494 1.808828 0.000000 4 C 2.086428 2.397034 2.498054 0.000000 5 H 2.503652 2.941759 2.445084 1.073881 0.000000 6 H 2.392998 2.196605 2.937256 1.073840 1.807727 7 C 1.389928 2.123460 2.139699 2.756888 3.354205 8 H 2.116822 3.056529 2.447139 3.256368 3.634246 9 C 2.763988 3.245405 3.352836 1.391209 2.141564 10 H 3.271990 3.988082 3.639171 2.117359 2.448450 11 C 2.406691 2.689573 3.375959 3.196643 4.075837 12 H 2.686697 2.523952 3.744587 3.423492 4.394533 13 H 3.379232 3.746942 4.261361 4.074327 4.926547 14 C 3.193878 3.448416 4.067606 2.404529 3.375626 15 H 4.077182 4.417538 4.924437 3.380440 4.266258 16 H 3.408258 3.319389 4.376719 2.677166 3.735781 6 7 8 9 10 6 H 0.000000 7 C 3.233803 0.000000 8 H 3.971198 1.078227 0.000000 9 C 2.123166 2.725400 3.030016 0.000000 10 H 3.055369 3.044638 2.958583 1.077789 0.000000 11 C 3.444311 1.380617 2.109611 2.777890 3.288094 12 H 3.328321 2.121262 3.056018 3.226805 3.975775 13 H 4.410885 2.134364 2.443474 3.369435 3.662628 14 C 2.684871 2.766400 3.263916 1.381714 2.114539 15 H 3.742463 3.366164 3.647300 2.138632 2.456106 16 H 2.510419 3.204596 3.946043 2.118895 3.057144 11 12 13 14 15 11 C 0.000000 12 H 1.073292 0.000000 13 H 1.073508 1.811290 0.000000 14 C 2.119764 2.393388 2.532516 0.000000 15 H 2.536515 2.938901 2.486789 1.073510 0.000000 16 H 2.381088 2.145065 2.930701 1.073274 1.810234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026872 1.218927 0.182229 2 1 0 -1.085491 1.280865 1.252606 3 1 0 -1.188184 2.147440 -0.331806 4 6 0 1.059323 1.188006 0.186339 5 1 0 1.256645 2.114055 -0.320333 6 1 0 1.110799 1.243943 1.257485 7 6 0 -1.358730 0.016887 -0.431670 8 1 0 -1.465528 0.017619 -1.504594 9 6 0 1.366390 -0.021998 -0.427716 10 1 0 1.492814 -0.019507 -1.498062 11 6 0 -1.080077 -1.187176 0.183705 12 1 0 -1.101134 -1.243038 1.255335 13 1 0 -1.273648 -2.113057 -0.323930 14 6 0 1.039485 -1.216441 0.185125 15 1 0 1.212808 -2.151970 -0.312037 16 1 0 1.043812 -1.265583 1.257264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316985 3.8782368 2.4404501 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1431335062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601745540 A.U. after 13 cycles Convg = 0.4916D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005791788 -0.002249184 0.000396691 2 1 -0.001632132 0.000735165 -0.000778028 3 1 -0.001754019 0.000409797 -0.001846025 4 6 -0.001012105 -0.000092428 -0.005274281 5 1 0.001716536 -0.001130837 0.001008032 6 1 0.000961708 -0.000277706 0.001505168 7 6 -0.005945612 -0.002667170 0.001181815 8 1 -0.002831663 0.000183871 0.000054657 9 6 -0.003276255 -0.003834244 0.004617336 10 1 0.000152938 -0.001363170 0.002229482 11 6 -0.000535129 0.006451442 -0.005932826 12 1 -0.001812429 0.000541016 -0.001252502 13 1 -0.000542554 0.000610962 -0.000712446 14 6 0.007941740 0.003316202 0.002689209 15 1 0.001123281 0.000383281 0.000276964 16 1 0.001653906 -0.001016997 0.001836753 ------------------------------------------------------------------- Cartesian Forces: Max 0.007941740 RMS 0.002759312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010475332 RMS 0.001835070 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19606 0.00600 0.01472 0.01711 0.02026 Eigenvalues --- 0.02520 0.04240 0.04713 0.05285 0.06087 Eigenvalues --- 0.06326 0.06402 0.06557 0.06738 0.06972 Eigenvalues --- 0.07904 0.08194 0.08258 0.08588 0.08847 Eigenvalues --- 0.09556 0.09775 0.14668 0.14741 0.15815 Eigenvalues --- 0.17056 0.19159 0.30755 0.34336 0.34345 Eigenvalues --- 0.34430 0.34439 0.34444 0.34452 0.34535 Eigenvalues --- 0.34538 0.34599 0.38165 0.38698 0.40433 Eigenvalues --- 0.41850 0.504961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R7 1 0.59786 -0.57532 0.16327 0.15962 -0.14674 D13 R4 D12 D19 D26 1 -0.14582 -0.14538 -0.13406 0.12551 -0.12044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00745 -0.00406 -0.00751 -0.19606 2 R2 -0.00835 -0.00506 0.00039 0.00600 3 R3 0.33926 0.59786 0.00054 0.01472 4 R4 -0.03529 -0.14538 -0.00244 0.01711 5 R5 -0.00807 -0.00364 -0.00004 0.02026 6 R6 -0.00761 -0.00148 -0.00099 0.02520 7 R7 -0.06178 -0.14674 0.00024 0.04240 8 R8 -0.00362 0.01723 -0.00024 0.04713 9 R9 0.02141 0.15962 -0.00012 0.05285 10 R10 -0.00374 0.01681 0.00118 0.06087 11 R11 0.04054 0.16327 0.00008 0.06326 12 R12 -0.00284 -0.00303 0.00123 0.06402 13 R13 -0.00235 -0.00173 0.00122 0.06557 14 R14 -0.52680 -0.57532 -0.00039 0.06738 15 R15 -0.00216 -0.00444 -0.00409 0.06972 16 R16 -0.00303 -0.00645 -0.00046 0.07904 17 A1 0.01748 0.00888 -0.00037 0.08194 18 A2 -0.06362 0.00648 0.00170 0.08258 19 A3 0.02292 0.02713 0.00067 0.08588 20 A4 -0.04302 -0.05671 0.00225 0.08847 21 A5 0.01734 0.04080 0.00213 0.09556 22 A6 -0.00948 -0.09885 0.00094 0.09775 23 A7 -0.05347 -0.02239 0.00082 0.14668 24 A8 0.01602 -0.04543 -0.00009 0.14741 25 A9 0.00526 -0.09322 -0.00031 0.15815 26 A10 -0.12516 -0.00073 -0.00414 0.17056 27 A11 0.07947 0.04422 0.00061 0.19159 28 A12 0.05646 0.03930 0.00299 0.30755 29 A13 -0.02014 0.01944 0.00039 0.34336 30 A14 -0.01627 -0.04769 -0.00014 0.34345 31 A15 -0.00435 0.02177 0.00071 0.34430 32 A16 0.00762 0.01768 0.00024 0.34439 33 A17 -0.02196 -0.05001 0.00024 0.34444 34 A18 -0.02719 0.02408 -0.00010 0.34452 35 A19 0.04415 -0.01777 0.00045 0.34535 36 A20 0.02942 -0.01845 -0.00039 0.34538 37 A21 0.15941 0.09803 0.00010 0.34599 38 A22 -0.13745 -0.01869 0.00084 0.38165 39 A23 -0.01064 0.03895 0.00167 0.38698 40 A24 -0.02661 -0.02071 0.00102 0.40433 41 A25 0.16229 0.11562 -0.00164 0.41850 42 A26 -0.04646 -0.02519 -0.01270 0.50496 43 A27 0.00426 -0.02225 0.000001000.00000 44 A28 0.02002 -0.02954 0.000001000.00000 45 A29 -0.07245 0.01946 0.000001000.00000 46 A30 -0.01267 -0.00311 0.000001000.00000 47 D1 0.06208 0.00731 0.000001000.00000 48 D2 -0.06998 -0.00628 0.000001000.00000 49 D3 -0.00498 0.00280 0.000001000.00000 50 D4 0.06057 0.00984 0.000001000.00000 51 D5 -0.07150 -0.00375 0.000001000.00000 52 D6 -0.00650 0.00533 0.000001000.00000 53 D7 0.05911 -0.00349 0.000001000.00000 54 D8 -0.07295 -0.01707 0.000001000.00000 55 D9 -0.00795 -0.00799 0.000001000.00000 56 D10 -0.00105 0.02861 0.000001000.00000 57 D11 -0.11109 0.01685 0.000001000.00000 58 D12 -0.12658 -0.13406 0.000001000.00000 59 D13 -0.23662 -0.14582 0.000001000.00000 60 D14 -0.07447 -0.01351 0.000001000.00000 61 D15 -0.18451 -0.02526 0.000001000.00000 62 D16 0.08369 0.03668 0.000001000.00000 63 D17 0.20076 0.05264 0.000001000.00000 64 D18 0.10969 0.10954 0.000001000.00000 65 D19 0.22677 0.12551 0.000001000.00000 66 D20 0.12538 -0.05914 0.000001000.00000 67 D21 0.24246 -0.04318 0.000001000.00000 68 D22 0.20422 0.02541 0.000001000.00000 69 D23 0.01793 -0.10812 0.000001000.00000 70 D24 0.10872 -0.07359 0.000001000.00000 71 D25 0.09047 0.01309 0.000001000.00000 72 D26 -0.09581 -0.12044 0.000001000.00000 73 D27 -0.00503 -0.08591 0.000001000.00000 74 D28 -0.10529 0.06037 0.000001000.00000 75 D29 0.01432 0.09445 0.000001000.00000 76 D30 -0.11600 -0.02351 0.000001000.00000 77 D31 0.00444 0.07799 0.000001000.00000 78 D32 0.12404 0.11208 0.000001000.00000 79 D33 -0.00628 -0.00588 0.000001000.00000 80 D34 -0.00779 -0.00071 0.000001000.00000 81 D35 -0.02591 -0.00461 0.000001000.00000 82 D36 -0.00049 -0.00263 0.000001000.00000 83 D37 -0.07431 -0.00716 0.000001000.00000 84 D38 -0.09242 -0.01105 0.000001000.00000 85 D39 -0.06701 -0.00908 0.000001000.00000 86 D40 0.07069 0.00628 0.000001000.00000 87 D41 0.05257 0.00239 0.000001000.00000 88 D42 0.07798 0.00436 0.000001000.00000 RFO step: Lambda0=2.872099881D-04 Lambda=-1.33957479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01872802 RMS(Int)= 0.00029443 Iteration 2 RMS(Cart)= 0.00026398 RMS(Int)= 0.00020744 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 0.00056 0.00000 0.00169 0.00169 2.03082 R2 2.02861 0.00021 0.00000 0.00057 0.00057 2.02918 R3 3.94278 0.00296 0.00000 0.02739 0.02739 3.97017 R4 2.62658 -0.00191 0.00000 -0.00702 -0.00704 2.61955 R5 2.02934 -0.00002 0.00000 -0.00014 -0.00014 2.02920 R6 2.02926 0.00055 0.00000 0.00192 0.00192 2.03118 R7 2.62900 -0.00234 0.00000 -0.00974 -0.00973 2.61928 R8 2.03755 -0.00173 0.00000 0.00109 0.00109 2.03864 R9 2.60899 -0.00562 0.00000 -0.00066 -0.00061 2.60838 R10 2.03673 -0.00148 0.00000 0.00155 0.00155 2.03828 R11 2.61106 -0.00633 0.00000 -0.00168 -0.00172 2.60934 R12 2.02823 0.00030 0.00000 0.00077 0.00077 2.02900 R13 2.02864 0.00002 0.00000 0.00003 0.00003 2.02866 R14 4.00577 0.01048 0.00000 -0.01932 -0.01932 3.98645 R15 2.02864 -0.00002 0.00000 -0.00007 -0.00007 2.02857 R16 2.02819 0.00037 0.00000 0.00096 0.00096 2.02916 A1 2.00340 0.00003 0.00000 -0.00486 -0.00510 1.99830 A2 1.62430 -0.00029 0.00000 0.01449 0.01450 1.63880 A3 2.06819 -0.00009 0.00000 -0.00173 -0.00204 2.06614 A4 1.73555 0.00212 0.00000 0.00906 0.00911 1.74466 A5 2.09515 -0.00140 0.00000 -0.01112 -0.01126 2.08389 A6 1.79957 0.00109 0.00000 0.01196 0.01199 1.81156 A7 1.74164 0.00162 0.00000 0.00954 0.00964 1.75128 A8 1.61994 -0.00011 0.00000 0.01569 0.01560 1.63554 A9 1.80566 0.00119 0.00000 0.00847 0.00852 1.81418 A10 2.00083 0.00011 0.00000 -0.00470 -0.00493 1.99591 A11 2.09579 -0.00121 0.00000 -0.01214 -0.01233 2.08347 A12 2.06576 -0.00028 0.00000 -0.00007 -0.00026 2.06550 A13 2.05168 -0.00095 0.00000 0.00518 0.00517 2.05685 A14 2.10502 0.00145 0.00000 -0.01211 -0.01217 2.09285 A15 2.05343 -0.00067 0.00000 0.00285 0.00286 2.05629 A16 2.05129 -0.00063 0.00000 0.00488 0.00486 2.05614 A17 2.09888 0.00174 0.00000 -0.01224 -0.01224 2.08664 A18 2.06034 -0.00121 0.00000 0.00274 0.00267 2.06301 A19 2.07884 -0.00034 0.00000 -0.00968 -0.01041 2.06842 A20 2.10020 -0.00064 0.00000 -0.00893 -0.00962 2.09058 A21 1.78662 0.00019 0.00000 0.02012 0.02022 1.80684 A22 2.00834 0.00009 0.00000 -0.01006 -0.01080 1.99754 A23 1.58903 -0.00006 0.00000 0.02323 0.02330 1.61233 A24 1.74032 0.00184 0.00000 0.01873 0.01879 1.75911 A25 1.79706 -0.00021 0.00000 0.01743 0.01743 1.81449 A26 2.10568 -0.00076 0.00000 -0.01366 -0.01419 2.09149 A27 2.07338 -0.00028 0.00000 -0.00755 -0.00830 2.06509 A28 1.74483 0.00176 0.00000 0.01636 0.01650 1.76134 A29 1.57613 0.00051 0.00000 0.02731 0.02741 1.60354 A30 2.00653 0.00013 0.00000 -0.00682 -0.00758 1.99895 D1 -2.01348 -0.00035 0.00000 0.00879 0.00881 -2.00466 D2 0.00410 -0.00003 0.00000 0.00866 0.00868 0.01278 D3 2.09938 -0.00013 0.00000 0.01502 0.01510 2.11448 D4 0.00681 -0.00008 0.00000 0.00813 0.00813 0.01493 D5 2.02438 0.00024 0.00000 0.00800 0.00799 2.03237 D6 -2.16352 0.00014 0.00000 0.01436 0.01441 -2.14911 D7 2.17177 -0.00038 0.00000 0.00389 0.00390 2.17567 D8 -2.09385 -0.00006 0.00000 0.00376 0.00377 -2.09008 D9 0.00144 -0.00016 0.00000 0.01012 0.01019 0.01162 D10 2.95606 -0.00153 0.00000 -0.04716 -0.04710 2.90897 D11 -0.59608 -0.00216 0.00000 -0.05726 -0.05718 -0.65326 D12 0.33997 0.00150 0.00000 -0.00885 -0.00892 0.33106 D13 3.07101 0.00087 0.00000 -0.01894 -0.01900 3.05201 D14 -1.56629 -0.00126 0.00000 -0.02339 -0.02334 -1.58962 D15 1.16475 -0.00188 0.00000 -0.03348 -0.03342 1.13133 D16 1.57976 0.00085 0.00000 0.00525 0.00528 1.58504 D17 -1.15392 0.00142 0.00000 0.01683 0.01689 -1.13704 D18 -0.33861 -0.00144 0.00000 -0.00694 -0.00686 -0.34547 D19 -3.07230 -0.00087 0.00000 0.00464 0.00474 -3.06756 D20 -2.94497 0.00133 0.00000 0.02890 0.02888 -2.91608 D21 0.60453 0.00190 0.00000 0.04048 0.04049 0.64502 D22 0.55525 0.00240 0.00000 0.05743 0.05721 0.61247 D23 -3.06486 0.00034 0.00000 -0.01240 -0.01221 -3.07708 D24 -1.15947 0.00247 0.00000 0.02089 0.02091 -1.13856 D25 -2.99729 0.00171 0.00000 0.04785 0.04766 -2.94963 D26 -0.33422 -0.00035 0.00000 -0.02198 -0.02177 -0.35599 D27 1.57117 0.00178 0.00000 0.01132 0.01135 1.58253 D28 1.14791 -0.00200 0.00000 -0.02052 -0.02045 1.12746 D29 3.06875 -0.00031 0.00000 0.00610 0.00589 3.07464 D30 -0.55606 -0.00239 0.00000 -0.06068 -0.06046 -0.61651 D31 -1.58371 -0.00157 0.00000 -0.00935 -0.00928 -1.59299 D32 0.33713 0.00013 0.00000 0.01727 0.01706 0.35419 D33 2.99551 -0.00196 0.00000 -0.04951 -0.04929 2.94622 D34 0.00098 -0.00009 0.00000 0.00648 0.00645 0.00743 D35 -2.17824 0.00011 0.00000 0.00828 0.00832 -2.16992 D36 2.09022 -0.00028 0.00000 0.00838 0.00844 2.09866 D37 -2.09584 0.00024 0.00000 0.00738 0.00729 -2.08856 D38 2.00812 0.00045 0.00000 0.00918 0.00916 2.01729 D39 -0.00660 0.00006 0.00000 0.00928 0.00928 0.00268 D40 2.16865 -0.00002 0.00000 0.01111 0.01108 2.17973 D41 -0.01057 0.00018 0.00000 0.01291 0.01296 0.00239 D42 -2.02529 -0.00021 0.00000 0.01301 0.01308 -2.01222 Item Value Threshold Converged? Maximum Force 0.010475 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.066305 0.001800 NO RMS Displacement 0.018766 0.001200 NO Predicted change in Energy=-5.404890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668770 0.156444 -0.838700 2 1 0 -1.451610 0.057601 -0.109116 3 1 0 -0.365110 1.168188 -1.031571 4 6 0 0.844681 -0.429159 0.495621 5 1 0 1.411668 0.480796 0.555376 6 1 0 0.162513 -0.580847 1.312291 7 6 0 -0.593852 -0.782161 -1.856037 8 1 0 0.043011 -0.562371 -2.698599 9 6 0 1.408290 -1.543091 -0.106596 10 1 0 2.242353 -1.387193 -0.772506 11 6 0 -0.879834 -2.106635 -1.592992 12 1 0 -1.647582 -2.332845 -0.877295 13 1 0 -0.763760 -2.841148 -2.367246 14 6 0 0.652324 -2.687732 -0.264471 15 1 0 1.063510 -3.531712 -0.785018 16 1 0 -0.057958 -2.938687 0.500729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073795 1.806878 0.000000 4 C 2.100923 2.423963 2.519409 0.000000 5 H 2.525248 2.969682 2.479486 1.073808 0.000000 6 H 2.421031 2.243526 2.971733 1.074855 1.805656 7 C 1.386205 2.119595 2.129772 2.779259 3.381137 8 H 2.117203 3.053470 2.437290 3.295976 3.681002 9 C 2.781829 3.277385 3.369207 1.386061 2.129398 10 H 3.295729 4.021552 3.660047 2.116474 2.437764 11 C 2.394792 2.685654 3.362231 3.185935 4.069554 12 H 2.675093 2.518480 3.731725 3.423492 4.396378 13 H 3.366160 3.738321 4.244729 4.074406 4.930469 14 C 3.188160 3.462302 4.061002 2.390794 3.359811 15 H 4.075066 4.434618 4.918414 3.363593 4.244772 16 H 3.427389 3.360345 4.394167 2.666930 3.722318 6 7 8 9 10 6 H 0.000000 7 C 3.263574 0.000000 8 H 4.012712 1.078801 0.000000 9 C 2.119224 2.765526 3.089381 0.000000 10 H 3.053245 3.095829 3.037642 1.078611 0.000000 11 C 3.443136 1.380293 2.111577 2.786121 3.307392 12 H 3.337698 2.114924 3.051201 3.249007 4.004601 13 H 4.416552 2.128293 2.439979 3.393125 3.700526 14 C 2.676763 2.777992 3.288373 1.380802 2.116056 15 H 3.730697 3.384370 3.676981 2.129259 2.447200 16 H 2.503327 3.239156 3.986574 2.113390 3.052817 11 12 13 14 15 11 C 0.000000 12 H 1.073700 0.000000 13 H 1.073523 1.805400 0.000000 14 C 2.109538 2.406464 2.539782 0.000000 15 H 2.541702 2.965774 2.513809 1.073472 0.000000 16 H 2.398220 2.189270 2.955157 1.073783 1.806243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044989 1.204209 0.178392 2 1 0 -1.123005 1.275776 1.247828 3 1 0 -1.221573 2.125860 -0.343539 4 6 0 1.055854 1.189406 0.189193 5 1 0 1.257740 2.114979 -0.316397 6 1 0 1.120291 1.246317 1.260604 7 6 0 -1.380874 0.003731 -0.427908 8 1 0 -1.513009 -0.000482 -1.498578 9 6 0 1.384628 -0.007747 -0.427164 10 1 0 1.524632 -0.001270 -1.496630 11 6 0 -1.062208 -1.190508 0.186466 12 1 0 -1.103552 -1.242608 1.258104 13 1 0 -1.269579 -2.118479 -0.311849 14 6 0 1.047291 -1.201353 0.179567 15 1 0 1.244185 -2.129768 -0.322052 16 1 0 1.085661 -1.256753 1.251234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736028 3.8217303 2.4277081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9070285038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602101539 A.U. after 12 cycles Convg = 0.5075D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002083268 0.002648998 -0.001772176 2 1 0.000915341 -0.000418933 0.001095315 3 1 -0.001124606 0.000712890 -0.000561650 4 6 0.002897032 0.002698634 -0.000338443 5 1 0.000452002 0.000321049 0.000605510 6 1 -0.000969664 0.000246811 -0.000758629 7 6 0.000708077 -0.001026472 0.003493605 8 1 -0.002321554 -0.000009300 0.000953756 9 6 -0.004763801 0.000592913 -0.000327108 10 1 -0.000717289 -0.001114210 0.002223657 11 6 -0.002629026 0.000013807 -0.005953868 12 1 -0.000247715 -0.000212093 0.000658361 13 1 0.000392444 -0.000409670 -0.000383397 14 6 0.005601763 -0.003311276 0.001356247 15 1 0.000115361 -0.000391301 -0.000568656 16 1 -0.000391633 -0.000341848 0.000277477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953868 RMS 0.001910183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005772973 RMS 0.001320042 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18821 0.00216 0.01027 0.01463 0.02035 Eigenvalues --- 0.02736 0.04323 0.04638 0.05377 0.06130 Eigenvalues --- 0.06295 0.06466 0.06621 0.06788 0.07130 Eigenvalues --- 0.07884 0.08192 0.08240 0.08576 0.08941 Eigenvalues --- 0.09915 0.10101 0.14628 0.14650 0.16045 Eigenvalues --- 0.17847 0.19188 0.30914 0.34341 0.34345 Eigenvalues --- 0.34427 0.34438 0.34444 0.34457 0.34534 Eigenvalues --- 0.34543 0.34599 0.38490 0.39030 0.40439 Eigenvalues --- 0.41972 0.500431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R7 1 0.60303 -0.56802 0.16589 0.16234 -0.14465 R4 D13 D12 D19 D18 1 -0.14451 -0.13530 -0.13003 0.12321 0.11457 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00692 -0.00428 -0.00368 -0.18821 2 R2 -0.00795 -0.00455 -0.00116 0.00216 3 R3 0.34082 0.60303 0.00084 0.01027 4 R4 -0.03472 -0.14451 -0.00014 0.01463 5 R5 -0.00777 -0.00281 -0.00003 0.02035 6 R6 -0.00705 -0.00195 -0.00050 0.02736 7 R7 -0.06261 -0.14465 0.00018 0.04323 8 R8 -0.00329 0.01365 0.00084 0.04638 9 R9 0.02059 0.16234 0.00052 0.05377 10 R10 -0.00334 0.01314 -0.00064 0.06130 11 R11 0.04058 0.16589 -0.00008 0.06295 12 R12 -0.00249 -0.00209 0.00004 0.06466 13 R13 -0.00213 -0.00081 0.00033 0.06621 14 R14 -0.51737 -0.56802 -0.00065 0.06788 15 R15 -0.00195 -0.00350 0.00029 0.07130 16 R16 -0.00266 -0.00580 0.00001 0.07884 17 A1 0.01832 0.01379 0.00051 0.08192 18 A2 -0.06003 -0.00496 -0.00020 0.08240 19 A3 0.02391 0.03225 0.00006 0.08576 20 A4 -0.04042 -0.05874 -0.00039 0.08941 21 A5 0.01634 0.04819 -0.00068 0.09915 22 A6 -0.00931 -0.10772 -0.00154 0.10101 23 A7 -0.05317 -0.02552 -0.00054 0.14628 24 A8 0.02069 -0.05734 -0.00008 0.14650 25 A9 0.00632 -0.10053 0.00076 0.16045 26 A10 -0.12912 0.00439 0.00301 0.17847 27 A11 0.07925 0.05306 -0.00036 0.19188 28 A12 0.05801 0.04286 0.00581 0.30914 29 A13 -0.02059 0.01133 0.00083 0.34341 30 A14 -0.01808 -0.03102 0.00011 0.34345 31 A15 -0.00352 0.01607 0.00046 0.34427 32 A16 0.00816 0.01103 -0.00011 0.34438 33 A17 -0.02377 -0.03336 0.00025 0.34444 34 A18 -0.02767 0.01728 0.00055 0.34457 35 A19 0.04049 -0.01622 0.00021 0.34534 36 A20 0.02625 -0.01759 0.00041 0.34543 37 A21 0.15998 0.08886 -0.00010 0.34599 38 A22 -0.14249 -0.01501 0.00317 0.38490 39 A23 -0.00566 0.02806 0.00710 0.39030 40 A24 -0.02727 -0.02692 0.00186 0.40439 41 A25 0.16068 0.10607 0.00328 0.41972 42 A26 -0.05185 -0.02078 -0.00348 0.50043 43 A27 -0.00039 -0.02206 0.000001000.00000 44 A28 0.02370 -0.03470 0.000001000.00000 45 A29 -0.06602 0.00773 0.000001000.00000 46 A30 -0.01426 -0.00074 0.000001000.00000 47 D1 0.06472 0.00188 0.000001000.00000 48 D2 -0.07177 -0.01105 0.000001000.00000 49 D3 -0.00250 -0.00679 0.000001000.00000 50 D4 0.06341 0.00552 0.000001000.00000 51 D5 -0.07309 -0.00742 0.000001000.00000 52 D6 -0.00382 -0.00316 0.000001000.00000 53 D7 0.06112 -0.00640 0.000001000.00000 54 D8 -0.07537 -0.01934 0.000001000.00000 55 D9 -0.00610 -0.01507 0.000001000.00000 56 D10 -0.00619 0.05386 0.000001000.00000 57 D11 -0.11612 0.04859 0.000001000.00000 58 D12 -0.12362 -0.13003 0.000001000.00000 59 D13 -0.23355 -0.13530 0.000001000.00000 60 D14 -0.07474 -0.00548 0.000001000.00000 61 D15 -0.18467 -0.01075 0.000001000.00000 62 D16 0.08024 0.03832 0.000001000.00000 63 D17 0.19805 0.04695 0.000001000.00000 64 D18 0.10412 0.11457 0.000001000.00000 65 D19 0.22193 0.12321 0.000001000.00000 66 D20 0.13023 -0.07517 0.000001000.00000 67 D21 0.24804 -0.06653 0.000001000.00000 68 D22 0.21055 -0.00242 0.000001000.00000 69 D23 0.01657 -0.10391 0.000001000.00000 70 D24 0.10803 -0.08317 0.000001000.00000 71 D25 0.09663 -0.00881 0.000001000.00000 72 D26 -0.09735 -0.11030 0.000001000.00000 73 D27 -0.00589 -0.08956 0.000001000.00000 74 D28 -0.10443 0.07107 0.000001000.00000 75 D29 0.01455 0.09310 0.000001000.00000 76 D30 -0.12078 0.00689 0.000001000.00000 77 D31 0.00532 0.08129 0.000001000.00000 78 D32 0.12430 0.10332 0.000001000.00000 79 D33 -0.01103 0.01711 0.000001000.00000 80 D34 -0.00653 -0.00401 0.000001000.00000 81 D35 -0.02486 -0.00903 0.000001000.00000 82 D36 0.00187 -0.00560 0.000001000.00000 83 D37 -0.07713 -0.01218 0.000001000.00000 84 D38 -0.09546 -0.01720 0.000001000.00000 85 D39 -0.06873 -0.01377 0.000001000.00000 86 D40 0.07427 0.00043 0.000001000.00000 87 D41 0.05594 -0.00459 0.000001000.00000 88 D42 0.08267 -0.00116 0.000001000.00000 RFO step: Lambda0=7.187339236D-05 Lambda=-9.55669561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04481539 RMS(Int)= 0.00121202 Iteration 2 RMS(Cart)= 0.00136590 RMS(Int)= 0.00036831 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00036831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 0.00012 0.00000 0.00163 0.00163 2.03245 R2 2.02918 0.00045 0.00000 0.00332 0.00332 2.03250 R3 3.97017 -0.00012 0.00000 -0.02916 -0.02906 3.94111 R4 2.61955 0.00099 0.00000 0.00116 0.00122 2.62077 R5 2.02920 0.00054 0.00000 0.00382 0.00382 2.03303 R6 2.03118 0.00000 0.00000 0.00129 0.00129 2.03247 R7 2.61928 0.00138 0.00000 -0.00184 -0.00186 2.61742 R8 2.03864 -0.00212 0.00000 -0.00695 -0.00695 2.03169 R9 2.60838 0.00111 0.00000 0.01793 0.01776 2.62614 R10 2.03828 -0.00209 0.00000 -0.00688 -0.00688 2.03140 R11 2.60934 0.00096 0.00000 0.01896 0.01907 2.62841 R12 2.02900 0.00066 0.00000 0.00500 0.00500 2.03400 R13 2.02866 0.00060 0.00000 0.00446 0.00446 2.03312 R14 3.98645 0.00365 0.00000 -0.09803 -0.09812 3.88833 R15 2.02857 0.00063 0.00000 0.00414 0.00414 2.03271 R16 2.02916 0.00054 0.00000 0.00385 0.00385 2.03301 A1 1.99830 -0.00011 0.00000 -0.00900 -0.00894 1.98936 A2 1.63880 -0.00146 0.00000 -0.01865 -0.01843 1.62036 A3 2.06614 0.00054 0.00000 0.00467 0.00486 2.07100 A4 1.74466 0.00167 0.00000 0.03211 0.03260 1.77726 A5 2.08389 -0.00029 0.00000 -0.00756 -0.00789 2.07600 A6 1.81156 -0.00049 0.00000 0.00753 0.00664 1.81819 A7 1.75128 0.00109 0.00000 0.02087 0.02114 1.77242 A8 1.63554 -0.00107 0.00000 -0.01315 -0.01278 1.62276 A9 1.81418 -0.00067 0.00000 -0.00456 -0.00551 1.80867 A10 1.99591 -0.00005 0.00000 -0.00687 -0.00686 1.98904 A11 2.08347 0.00024 0.00000 0.00406 0.00431 2.08778 A12 2.06550 0.00015 0.00000 0.00056 0.00044 2.06594 A13 2.05685 -0.00282 0.00000 -0.01028 -0.01034 2.04651 A14 2.09285 0.00537 0.00000 0.03378 0.03312 2.12598 A15 2.05629 -0.00218 0.00000 -0.00992 -0.00999 2.04630 A16 2.05614 -0.00254 0.00000 -0.01215 -0.01215 2.04400 A17 2.08664 0.00577 0.00000 0.04022 0.03939 2.12603 A18 2.06301 -0.00283 0.00000 -0.01535 -0.01521 2.04780 A19 2.06842 0.00020 0.00000 -0.01212 -0.01270 2.05573 A20 2.09058 0.00010 0.00000 -0.00529 -0.00597 2.08461 A21 1.80684 -0.00097 0.00000 0.01819 0.01704 1.82388 A22 1.99754 0.00003 0.00000 -0.01870 -0.01967 1.97788 A23 1.61233 -0.00076 0.00000 0.02005 0.02043 1.63276 A24 1.75911 0.00110 0.00000 0.02932 0.02984 1.78895 A25 1.81449 -0.00166 0.00000 0.00855 0.00781 1.82231 A26 2.09149 0.00025 0.00000 -0.01576 -0.01621 2.07528 A27 2.06509 0.00028 0.00000 -0.00242 -0.00286 2.06223 A28 1.76134 0.00128 0.00000 0.03054 0.03119 1.79253 A29 1.60354 -0.00031 0.00000 0.02392 0.02391 1.62745 A30 1.99895 -0.00014 0.00000 -0.01467 -0.01564 1.98330 D1 -2.00466 0.00016 0.00000 0.06062 0.06064 -1.94402 D2 0.01278 0.00003 0.00000 0.05380 0.05379 0.06656 D3 2.11448 -0.00031 0.00000 0.04910 0.04902 2.16350 D4 0.01493 -0.00002 0.00000 0.05226 0.05210 0.06703 D5 2.03237 -0.00015 0.00000 0.04544 0.04524 2.07762 D6 -2.14911 -0.00048 0.00000 0.04074 0.04048 -2.10863 D7 2.17567 0.00018 0.00000 0.06007 0.06006 2.23573 D8 -2.09008 0.00005 0.00000 0.05325 0.05321 -2.03687 D9 0.01162 -0.00029 0.00000 0.04855 0.04845 0.06007 D10 2.90897 0.00046 0.00000 -0.08590 -0.08571 2.82326 D11 -0.65326 0.00084 0.00000 -0.05339 -0.05344 -0.70670 D12 0.33106 0.00021 0.00000 -0.06043 -0.06060 0.27045 D13 3.05201 0.00060 0.00000 -0.02792 -0.02834 3.02367 D14 -1.58962 -0.00139 0.00000 -0.10189 -0.10194 -1.69156 D15 1.13133 -0.00100 0.00000 -0.06938 -0.06967 1.06166 D16 1.58504 0.00112 0.00000 0.03630 0.03619 1.62123 D17 -1.13704 0.00081 0.00000 0.00752 0.00752 -1.12952 D18 -0.34547 0.00012 0.00000 0.01160 0.01162 -0.33385 D19 -3.06756 -0.00020 0.00000 -0.01719 -0.01705 -3.08461 D20 -2.91608 -0.00051 0.00000 0.01804 0.01780 -2.89829 D21 0.64502 -0.00082 0.00000 -0.01074 -0.01087 0.63414 D22 0.61247 -0.00004 0.00000 0.04640 0.04613 0.65860 D23 -3.07708 0.00064 0.00000 -0.03101 -0.03044 -3.10751 D24 -1.13856 0.00137 0.00000 0.01588 0.01626 -1.12230 D25 -2.94963 0.00020 0.00000 0.07881 0.07831 -2.87132 D26 -0.35599 0.00087 0.00000 0.00140 0.00174 -0.35425 D27 1.58253 0.00161 0.00000 0.04829 0.04844 1.63096 D28 1.12746 -0.00119 0.00000 -0.04853 -0.04899 1.07846 D29 3.07464 -0.00065 0.00000 -0.01190 -0.01250 3.06214 D30 -0.61651 0.00006 0.00000 -0.08115 -0.08109 -0.69761 D31 -1.59299 -0.00159 0.00000 -0.07825 -0.07849 -1.67148 D32 0.35419 -0.00104 0.00000 -0.04163 -0.04199 0.31220 D33 2.94622 -0.00034 0.00000 -0.11088 -0.11059 2.83564 D34 0.00743 -0.00003 0.00000 0.04738 0.04731 0.05474 D35 -2.16992 -0.00019 0.00000 0.04803 0.04795 -2.12197 D36 2.09866 -0.00014 0.00000 0.05369 0.05345 2.15211 D37 -2.08856 0.00017 0.00000 0.05058 0.05068 -2.03788 D38 2.01729 0.00001 0.00000 0.05123 0.05132 2.06861 D39 0.00268 0.00007 0.00000 0.05690 0.05682 0.05949 D40 2.17973 0.00016 0.00000 0.06115 0.06125 2.24099 D41 0.00239 0.00000 0.00000 0.06180 0.06189 0.06428 D42 -2.01222 0.00006 0.00000 0.06747 0.06739 -1.94483 Item Value Threshold Converged? Maximum Force 0.005773 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.150444 0.001800 NO RMS Displacement 0.044612 0.001200 NO Predicted change in Energy=-5.178862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639905 0.180194 -0.849750 2 1 0 -1.418852 0.133869 -0.109579 3 1 0 -0.323196 1.179801 -1.089113 4 6 0 0.826786 -0.419862 0.506072 5 1 0 1.410645 0.478489 0.603465 6 1 0 0.114167 -0.565746 1.298332 7 6 0 -0.604609 -0.790281 -1.839842 8 1 0 -0.030147 -0.572807 -2.722219 9 6 0 1.385287 -1.537956 -0.090907 10 1 0 2.250997 -1.382443 -0.708904 11 6 0 -0.867036 -2.127006 -1.564990 12 1 0 -1.638390 -2.349790 -0.848123 13 1 0 -0.798169 -2.852932 -2.356071 14 6 0 0.651507 -2.700783 -0.300637 15 1 0 1.108844 -3.515000 -0.834442 16 1 0 -0.028051 -3.018298 0.470579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075526 0.000000 3 H 1.075553 1.803864 0.000000 4 C 2.085546 2.393435 2.534955 0.000000 5 H 2.530923 2.938239 2.522472 1.075831 0.000000 6 H 2.395685 2.195865 2.989669 1.075539 1.803919 7 C 1.386850 2.123878 2.126972 2.772980 3.411859 8 H 2.108307 3.042003 2.413410 3.343590 3.773763 9 C 2.762117 3.264743 3.361776 1.385079 2.132803 10 H 3.289223 4.015742 3.651866 2.105020 2.427256 11 C 2.426176 2.744864 3.384848 3.173748 4.083949 12 H 2.719889 2.600424 3.774364 3.411094 4.404871 13 H 3.390267 3.788530 4.253672 4.092943 4.973539 14 C 3.204575 3.515415 4.078073 2.425718 3.391381 15 H 4.088132 4.497657 4.914952 3.384733 4.255187 16 H 3.513970 3.493862 4.488183 2.735668 3.783521 6 7 8 9 10 6 H 0.000000 7 C 3.227258 0.000000 8 H 4.023147 1.075124 0.000000 9 C 2.119180 2.752722 3.139868 0.000000 10 H 3.043359 3.127965 3.148424 1.074969 0.000000 11 C 3.405717 1.389692 2.110710 2.755515 3.318040 12 H 3.295685 2.117611 3.042425 3.221036 4.010296 13 H 4.406614 2.135062 2.433700 3.409929 3.764693 14 C 2.720996 2.756265 3.294996 1.390894 2.112598 15 H 3.773090 3.372068 3.676616 2.130251 2.422411 16 H 2.592376 3.261062 4.021740 2.122311 3.043232 11 12 13 14 15 11 C 0.000000 12 H 1.076345 0.000000 13 H 1.075881 1.798063 0.000000 14 C 2.057616 2.380455 2.519826 0.000000 15 H 2.522762 2.984158 2.527922 1.075664 0.000000 16 H 2.375255 2.186108 2.934345 1.075820 1.800645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103557 1.166037 0.150302 2 1 0 -1.188536 1.284685 1.215881 3 1 0 -1.348249 2.051512 -0.409047 4 6 0 0.979439 1.255123 0.202204 5 1 0 1.167096 2.195394 -0.285736 6 1 0 1.006386 1.307232 1.276142 7 6 0 -1.376671 -0.075266 -0.404612 8 1 0 -1.581450 -0.108734 -1.459522 9 6 0 1.371884 0.076059 -0.409547 10 1 0 1.559230 0.111809 -1.467461 11 6 0 -0.962084 -1.255487 0.200732 12 1 0 -0.998947 -1.308142 1.275156 13 1 0 -1.167193 -2.196319 -0.279150 14 6 0 1.092964 -1.167329 0.147925 15 1 0 1.353722 -2.054102 -0.402251 16 1 0 1.186099 -1.278160 1.213961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5063238 3.8960165 2.4206667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8364505098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601706229 A.U. after 13 cycles Convg = 0.4756D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006785925 -0.001894509 -0.008571245 2 1 0.002228914 -0.001480855 0.001485462 3 1 -0.000380220 -0.000692265 -0.000258272 4 6 0.006489941 -0.007271273 0.004238892 5 1 -0.000358896 -0.000944902 -0.001439444 6 1 -0.000863671 0.000089371 -0.001256538 7 6 -0.002436055 0.003873548 0.000415373 8 1 0.002201012 -0.000332759 -0.000054872 9 6 0.001063672 0.002063850 0.004369488 10 1 0.000317235 0.000318374 -0.001608234 11 6 -0.004832644 0.001982293 -0.000276139 12 1 0.001064043 0.000171192 0.000600267 13 1 0.001770204 0.001169930 0.000208213 14 6 0.001134799 0.001060205 0.003114178 15 1 0.000021034 0.001019870 -0.000207545 16 1 -0.000633443 0.000867930 -0.000759583 ------------------------------------------------------------------- Cartesian Forces: Max 0.008571245 RMS 0.002712785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007256201 RMS 0.001627693 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19012 0.00192 0.01427 0.01651 0.02001 Eigenvalues --- 0.02681 0.04231 0.04584 0.05393 0.06063 Eigenvalues --- 0.06279 0.06504 0.06705 0.06948 0.07288 Eigenvalues --- 0.07863 0.08125 0.08282 0.08664 0.08899 Eigenvalues --- 0.10000 0.10196 0.14867 0.14903 0.16136 Eigenvalues --- 0.18134 0.19523 0.30854 0.34343 0.34349 Eigenvalues --- 0.34431 0.34439 0.34444 0.34458 0.34536 Eigenvalues --- 0.34543 0.34599 0.38411 0.39149 0.40549 Eigenvalues --- 0.41976 0.500671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R7 1 0.60061 -0.58000 0.16624 0.16315 -0.14658 R4 D13 D12 D19 D18 1 -0.14538 -0.13771 -0.13525 0.12007 0.11330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00634 -0.00423 0.00455 -0.19012 2 R2 -0.00714 -0.00440 -0.00013 0.00192 3 R3 0.33718 0.60061 -0.00053 0.01427 4 R4 -0.03364 -0.14538 -0.00256 0.01651 5 R5 -0.00688 -0.00284 -0.00008 0.02001 6 R6 -0.00653 -0.00186 -0.00057 0.02681 7 R7 -0.06112 -0.14658 -0.00042 0.04231 8 R8 -0.00392 0.01372 0.00178 0.04584 9 R9 0.02207 0.16315 0.00065 0.05393 10 R10 -0.00396 0.01326 0.00115 0.06063 11 R11 0.04174 0.16624 0.00055 0.06279 12 R12 -0.00156 -0.00161 -0.00081 0.06504 13 R13 -0.00129 -0.00064 0.00095 0.06705 14 R14 -0.51595 -0.58000 0.00128 0.06948 15 R15 -0.00114 -0.00326 0.00208 0.07288 16 R16 -0.00189 -0.00543 -0.00167 0.07863 17 A1 0.01760 0.01323 0.00041 0.08125 18 A2 -0.05721 -0.00716 -0.00153 0.08282 19 A3 0.02525 0.03343 0.00030 0.08664 20 A4 -0.03451 -0.05527 0.00011 0.08899 21 A5 0.01622 0.04733 -0.00022 0.10000 22 A6 -0.01431 -0.10167 0.00159 0.10196 23 A7 -0.04973 -0.02368 0.00086 0.14867 24 A8 0.02546 -0.05658 0.00041 0.14903 25 A9 0.00356 -0.09828 -0.00047 0.16136 26 A10 -0.13582 0.00393 0.00815 0.18134 27 A11 0.08181 0.05287 0.00227 0.19523 28 A12 0.05936 0.04160 -0.00143 0.30854 29 A13 -0.02027 0.00933 -0.00022 0.34343 30 A14 -0.01310 -0.02659 -0.00097 0.34349 31 A15 -0.00311 0.01512 -0.00073 0.34431 32 A16 0.00784 0.01174 -0.00027 0.34439 33 A17 -0.02032 -0.03424 0.00010 0.34444 34 A18 -0.02528 0.01852 -0.00046 0.34458 35 A19 0.03840 -0.02057 -0.00053 0.34536 36 A20 0.02313 -0.02391 -0.00049 0.34543 37 A21 0.15817 0.09444 0.00014 0.34599 38 A22 -0.14966 -0.01932 -0.00156 0.38411 39 A23 -0.00310 0.03041 -0.00514 0.39149 40 A24 -0.02494 -0.02079 -0.00321 0.40549 41 A25 0.15122 0.10940 0.00067 0.41976 42 A26 -0.05657 -0.02593 -0.00822 0.50067 43 A27 -0.00379 -0.02647 0.000001000.00000 44 A28 0.03267 -0.02775 0.000001000.00000 45 A29 -0.06008 0.01040 0.000001000.00000 46 A30 -0.01691 -0.00430 0.000001000.00000 47 D1 0.07400 0.01097 0.000001000.00000 48 D2 -0.06746 -0.00278 0.000001000.00000 49 D3 0.00340 0.00351 0.000001000.00000 50 D4 0.07230 0.01433 0.000001000.00000 51 D5 -0.06916 0.00058 0.000001000.00000 52 D6 0.00169 0.00687 0.000001000.00000 53 D7 0.06884 -0.00089 0.000001000.00000 54 D8 -0.07262 -0.01464 0.000001000.00000 55 D9 -0.00177 -0.00835 0.000001000.00000 56 D10 -0.01203 0.03952 0.000001000.00000 57 D11 -0.11812 0.03707 0.000001000.00000 58 D12 -0.12495 -0.13525 0.000001000.00000 59 D13 -0.23104 -0.13771 0.000001000.00000 60 D14 -0.07996 -0.01860 0.000001000.00000 61 D15 -0.18605 -0.02105 0.000001000.00000 62 D16 0.07932 0.03976 0.000001000.00000 63 D17 0.19267 0.04652 0.000001000.00000 64 D18 0.09878 0.11330 0.000001000.00000 65 D19 0.21214 0.12007 0.000001000.00000 66 D20 0.13267 -0.07164 0.000001000.00000 67 D21 0.24602 -0.06487 0.000001000.00000 68 D22 0.21595 0.00976 0.000001000.00000 69 D23 0.01499 -0.10479 0.000001000.00000 70 D24 0.11124 -0.07481 0.000001000.00000 71 D25 0.10627 0.00609 0.000001000.00000 72 D26 -0.09469 -0.10846 0.000001000.00000 73 D27 0.00156 -0.07848 0.000001000.00000 74 D28 -0.10965 0.05814 0.000001000.00000 75 D29 0.01002 0.08800 0.000001000.00000 76 D30 -0.12724 -0.01004 0.000001000.00000 77 D31 -0.00308 0.06639 0.000001000.00000 78 D32 0.11658 0.09625 0.000001000.00000 79 D33 -0.02068 -0.00179 0.000001000.00000 80 D34 0.00012 0.00627 0.000001000.00000 81 D35 -0.01983 -0.00097 0.000001000.00000 82 D36 0.00879 0.00531 0.000001000.00000 83 D37 -0.07424 -0.00296 0.000001000.00000 84 D38 -0.09419 -0.01020 0.000001000.00000 85 D39 -0.06556 -0.00393 0.000001000.00000 86 D40 0.08628 0.01236 0.000001000.00000 87 D41 0.06633 0.00512 0.000001000.00000 88 D42 0.09496 0.01139 0.000001000.00000 RFO step: Lambda0=1.087009839D-04 Lambda=-1.34730625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01680068 RMS(Int)= 0.00024639 Iteration 2 RMS(Cart)= 0.00025138 RMS(Int)= 0.00010608 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03245 -0.00053 0.00000 -0.00157 -0.00157 2.03088 R2 2.03250 -0.00070 0.00000 -0.00227 -0.00227 2.03023 R3 3.94111 0.00726 0.00000 0.03599 0.03602 3.97713 R4 2.62077 -0.00617 0.00000 -0.00457 -0.00459 2.61617 R5 2.03303 -0.00111 0.00000 -0.00316 -0.00316 2.02987 R6 2.03247 -0.00037 0.00000 -0.00133 -0.00133 2.03115 R7 2.61742 -0.00633 0.00000 -0.00390 -0.00387 2.61355 R8 2.03169 0.00115 0.00000 0.00476 0.00476 2.03645 R9 2.62614 -0.00207 0.00000 -0.01100 -0.01102 2.61512 R10 2.03140 0.00123 0.00000 0.00472 0.00472 2.03611 R11 2.62841 -0.00231 0.00000 -0.01035 -0.01035 2.61806 R12 2.03400 -0.00040 0.00000 -0.00225 -0.00225 2.03175 R13 2.03312 -0.00083 0.00000 -0.00295 -0.00295 2.03017 R14 3.88833 0.00279 0.00000 0.07604 0.07600 3.96433 R15 2.03271 -0.00066 0.00000 -0.00232 -0.00232 2.03040 R16 2.03301 -0.00040 0.00000 -0.00172 -0.00172 2.03129 A1 1.98936 0.00054 0.00000 0.00676 0.00660 1.99596 A2 1.62036 -0.00213 0.00000 -0.01173 -0.01163 1.60873 A3 2.07100 0.00053 0.00000 0.00258 0.00252 2.07352 A4 1.77726 -0.00002 0.00000 -0.01065 -0.01058 1.76669 A5 2.07600 -0.00046 0.00000 0.00398 0.00395 2.07994 A6 1.81819 0.00100 0.00000 -0.00152 -0.00172 1.81648 A7 1.77242 -0.00051 0.00000 -0.01477 -0.01473 1.75769 A8 1.62276 -0.00153 0.00000 -0.00193 -0.00187 1.62089 A9 1.80867 0.00123 0.00000 0.00193 0.00179 1.81046 A10 1.98904 0.00069 0.00000 0.00873 0.00868 1.99772 A11 2.08778 -0.00048 0.00000 0.00027 0.00025 2.08802 A12 2.06594 0.00022 0.00000 -0.00068 -0.00068 2.06527 A13 2.04651 0.00159 0.00000 0.00823 0.00820 2.05472 A14 2.12598 -0.00381 0.00000 -0.01897 -0.01913 2.10685 A15 2.04630 0.00178 0.00000 0.00558 0.00561 2.05192 A16 2.04400 0.00201 0.00000 0.00894 0.00891 2.05291 A17 2.12603 -0.00391 0.00000 -0.02199 -0.02210 2.10393 A18 2.04780 0.00143 0.00000 0.00798 0.00799 2.05579 A19 2.05573 0.00018 0.00000 0.00900 0.00879 2.06452 A20 2.08461 -0.00073 0.00000 0.00159 0.00113 2.08573 A21 1.82388 0.00154 0.00000 -0.01096 -0.01117 1.81271 A22 1.97788 0.00089 0.00000 0.01641 0.01606 1.99394 A23 1.63276 -0.00119 0.00000 -0.00896 -0.00890 1.62385 A24 1.78895 -0.00094 0.00000 -0.02404 -0.02398 1.76497 A25 1.82231 0.00169 0.00000 -0.00312 -0.00326 1.81905 A26 2.07528 -0.00075 0.00000 0.00331 0.00313 2.07841 A27 2.06223 0.00025 0.00000 0.00767 0.00753 2.06976 A28 1.79253 -0.00067 0.00000 -0.01993 -0.01983 1.77270 A29 1.62745 -0.00126 0.00000 -0.01308 -0.01304 1.61440 A30 1.98330 0.00062 0.00000 0.01047 0.01014 1.99345 D1 -1.94402 -0.00024 0.00000 -0.00987 -0.00989 -1.95391 D2 0.06656 0.00001 0.00000 -0.00361 -0.00361 0.06295 D3 2.16350 0.00001 0.00000 -0.00453 -0.00455 2.15895 D4 0.06703 -0.00022 0.00000 -0.00751 -0.00749 0.05954 D5 2.07762 0.00002 0.00000 -0.00125 -0.00121 2.07640 D6 -2.10863 0.00002 0.00000 -0.00217 -0.00214 -2.11078 D7 2.23573 -0.00032 0.00000 -0.00849 -0.00850 2.22723 D8 -2.03687 -0.00008 0.00000 -0.00223 -0.00222 -2.03909 D9 0.06007 -0.00008 0.00000 -0.00315 -0.00316 0.05691 D10 2.82326 0.00204 0.00000 0.05529 0.05538 2.87864 D11 -0.70670 0.00123 0.00000 0.04188 0.04192 -0.66478 D12 0.27045 0.00074 0.00000 0.02892 0.02890 0.29935 D13 3.02367 -0.00007 0.00000 0.01551 0.01544 3.03911 D14 -1.69156 0.00030 0.00000 0.04127 0.04133 -1.65023 D15 1.06166 -0.00051 0.00000 0.02787 0.02787 1.08953 D16 1.62123 0.00000 0.00000 -0.02760 -0.02762 1.59360 D17 -1.12952 0.00096 0.00000 -0.01521 -0.01521 -1.14473 D18 -0.33385 0.00000 0.00000 -0.01062 -0.01061 -0.34446 D19 -3.08461 0.00096 0.00000 0.00176 0.00181 -3.08280 D20 -2.89829 -0.00101 0.00000 -0.02897 -0.02902 -2.92731 D21 0.63414 -0.00005 0.00000 -0.01659 -0.01660 0.61754 D22 0.65860 0.00009 0.00000 -0.03430 -0.03437 0.62423 D23 -3.10751 0.00098 0.00000 0.01708 0.01724 -3.09027 D24 -1.12230 0.00052 0.00000 -0.02049 -0.02034 -1.14264 D25 -2.87132 -0.00076 0.00000 -0.04714 -0.04725 -2.91857 D26 -0.35425 0.00013 0.00000 0.00424 0.00436 -0.34989 D27 1.63096 -0.00033 0.00000 -0.03334 -0.03322 1.59774 D28 1.07846 -0.00042 0.00000 0.01563 0.01554 1.09400 D29 3.06214 -0.00045 0.00000 -0.00990 -0.01002 3.05212 D30 -0.69761 -0.00002 0.00000 0.03026 0.03031 -0.66729 D31 -1.67148 0.00042 0.00000 0.02786 0.02780 -1.64368 D32 0.31220 0.00039 0.00000 0.00233 0.00224 0.31444 D33 2.83564 0.00081 0.00000 0.04248 0.04257 2.87821 D34 0.05474 -0.00009 0.00000 -0.00180 -0.00183 0.05290 D35 -2.12197 0.00031 0.00000 0.00522 0.00516 -2.11681 D36 2.15211 0.00012 0.00000 0.00131 0.00118 2.15329 D37 -2.03788 -0.00022 0.00000 -0.00589 -0.00583 -2.04370 D38 2.06861 0.00018 0.00000 0.00113 0.00117 2.06977 D39 0.05949 -0.00001 0.00000 -0.00279 -0.00281 0.05668 D40 2.24099 -0.00066 0.00000 -0.01637 -0.01626 2.22472 D41 0.06428 -0.00027 0.00000 -0.00935 -0.00927 0.05501 D42 -1.94483 -0.00045 0.00000 -0.01327 -0.01325 -1.95808 Item Value Threshold Converged? Maximum Force 0.007256 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.062089 0.001800 NO RMS Displacement 0.016865 0.001200 NO Predicted change in Energy=-6.409389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651335 0.172927 -0.856505 2 1 0 -1.422392 0.106294 -0.110846 3 1 0 -0.335288 1.175392 -1.078793 4 6 0 0.832245 -0.431117 0.508595 5 1 0 1.401343 0.475405 0.598941 6 1 0 0.118890 -0.589209 1.296888 7 6 0 -0.602581 -0.786659 -1.853217 8 1 0 0.002708 -0.578706 -2.720220 9 6 0 1.401153 -1.538584 -0.093596 10 1 0 2.253332 -1.377092 -0.732848 11 6 0 -0.886054 -2.111869 -1.572971 12 1 0 -1.649466 -2.327153 -0.847150 13 1 0 -0.796253 -2.847965 -2.350316 14 6 0 0.661846 -2.694902 -0.282627 15 1 0 1.099583 -3.511622 -0.826477 16 1 0 -0.027856 -2.995692 0.485014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074698 0.000000 3 H 1.074352 1.806013 0.000000 4 C 2.104609 2.399147 2.542401 0.000000 5 H 2.534424 2.934880 2.514092 1.074159 0.000000 6 H 2.410643 2.200225 2.993985 1.074836 1.806992 7 C 1.384419 2.122572 2.126222 2.786268 3.409046 8 H 2.113328 3.051060 2.425981 3.336939 3.752886 9 C 2.779210 3.267771 3.369199 1.383031 2.129732 10 H 3.294684 4.012264 3.651822 2.110815 2.435424 11 C 2.405973 2.710297 3.369516 3.179685 4.079629 12 H 2.691979 2.552522 3.748138 3.404686 4.387818 13 H 3.373168 3.759644 4.244604 4.082467 4.957049 14 C 3.205967 3.495748 4.075209 2.404119 3.372664 15 H 4.079524 4.467863 4.908219 3.367996 4.244910 16 H 3.496934 3.452839 4.465193 2.705065 3.755543 6 7 8 9 10 6 H 0.000000 7 C 3.237695 0.000000 8 H 4.018801 1.077642 0.000000 9 C 2.116355 2.770669 3.126686 0.000000 10 H 3.049005 3.124112 3.106827 1.077465 0.000000 11 C 3.400661 1.383862 2.111082 2.783617 3.331883 12 H 3.277870 2.116898 3.048792 3.239747 4.018396 13 H 4.386521 2.129225 2.434072 3.411138 3.752285 14 C 2.687677 2.776134 3.294633 1.385417 2.114746 15 H 3.743119 3.372977 3.659424 2.126250 2.428192 16 H 2.543981 3.267638 4.014509 2.121326 3.050717 11 12 13 14 15 11 C 0.000000 12 H 1.075156 0.000000 13 H 1.074322 1.805194 0.000000 14 C 2.097834 2.407506 2.534723 0.000000 15 H 2.541518 2.993437 2.521253 1.074439 0.000000 16 H 2.398531 2.202549 2.941318 1.074912 1.804802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085211 1.181544 0.154843 2 1 0 -1.153623 1.285240 1.222337 3 1 0 -1.298514 2.081167 -0.392343 4 6 0 1.018404 1.221859 0.205388 5 1 0 1.211696 2.161412 -0.278034 6 1 0 1.045721 1.259920 1.279202 7 6 0 -1.384874 -0.043158 -0.416929 8 1 0 -1.554219 -0.071799 -1.480797 9 6 0 1.384442 0.043391 -0.419116 10 1 0 1.549261 0.072351 -1.483506 11 6 0 -1.014731 -1.222881 0.204619 12 1 0 -1.045312 -1.264364 1.278539 13 1 0 -1.214875 -2.161098 -0.278973 14 6 0 1.082086 -1.180879 0.154575 15 1 0 1.302708 -2.081072 -0.388930 16 1 0 1.156455 -1.281011 1.222226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511490 3.8258254 2.4157780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6634453954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602384773 A.U. after 12 cycles Convg = 0.5817D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001826237 0.001411923 -0.003895524 2 1 0.000739521 -0.000730731 0.000455425 3 1 -0.000488300 0.000241814 -0.000039089 4 6 0.004592738 -0.000907461 0.001898342 5 1 0.000040724 0.000117436 -0.000147443 6 1 -0.000516462 0.000354559 -0.000504695 7 6 0.000148121 0.000796582 0.002402117 8 1 -0.000606657 -0.000071041 0.000907402 9 6 -0.002558016 0.001033931 0.000520219 10 1 -0.000673905 -0.000356273 0.000704091 11 6 -0.002005997 -0.000308346 -0.002769067 12 1 0.000635956 -0.000154989 0.000385030 13 1 0.000453886 -0.000081044 0.000001357 14 6 0.002762231 -0.001763137 0.000569442 15 1 -0.000089411 -0.000252004 0.000055332 16 1 -0.000608193 0.000668781 -0.000542940 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592738 RMS 0.001367051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002760268 RMS 0.000661744 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18883 0.00258 0.01182 0.01456 0.02016 Eigenvalues --- 0.02683 0.04264 0.04555 0.05353 0.06188 Eigenvalues --- 0.06308 0.06473 0.06640 0.06845 0.07160 Eigenvalues --- 0.07865 0.08171 0.08289 0.08631 0.08945 Eigenvalues --- 0.09934 0.10156 0.14770 0.14781 0.16081 Eigenvalues --- 0.18428 0.19377 0.31064 0.34343 0.34351 Eigenvalues --- 0.34430 0.34438 0.34445 0.34460 0.34536 Eigenvalues --- 0.34545 0.34599 0.38533 0.39682 0.40623 Eigenvalues --- 0.41986 0.495981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R7 1 0.60574 -0.56947 0.16587 0.16231 -0.14620 R4 D13 D12 D19 D18 1 -0.14501 -0.13767 -0.13441 0.11981 0.11262 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00681 -0.00428 0.00106 -0.18883 2 R2 -0.00770 -0.00464 0.00070 0.00258 3 R3 0.34261 0.60574 -0.00111 0.01182 4 R4 -0.03565 -0.14501 0.00016 0.01456 5 R5 -0.00756 -0.00310 0.00002 0.02016 6 R6 -0.00696 -0.00197 0.00048 0.02683 7 R7 -0.06234 -0.14620 0.00020 0.04264 8 R8 -0.00351 0.01455 0.00039 0.04555 9 R9 0.02107 0.16231 0.00031 0.05353 10 R10 -0.00356 0.01402 -0.00021 0.06188 11 R11 0.04071 0.16587 -0.00017 0.06308 12 R12 -0.00205 -0.00172 0.00004 0.06473 13 R13 -0.00185 -0.00091 0.00006 0.06640 14 R14 -0.51664 -0.56947 0.00040 0.06845 15 R15 -0.00163 -0.00351 0.00048 0.07160 16 R16 -0.00230 -0.00548 -0.00016 0.07865 17 A1 0.01750 0.01290 0.00000 0.08171 18 A2 -0.06174 -0.01061 -0.00013 0.08289 19 A3 0.02471 0.03276 -0.00001 0.08631 20 A4 -0.03712 -0.05582 -0.00030 0.08945 21 A5 0.01625 0.04751 -0.00039 0.09934 22 A6 -0.01101 -0.10379 -0.00008 0.10156 23 A7 -0.05146 -0.02585 -0.00017 0.14770 24 A8 0.02122 -0.05819 0.00024 0.14781 25 A9 0.00509 -0.09997 0.00014 0.16081 26 A10 -0.13077 0.00453 0.00000 0.18428 27 A11 0.08019 0.05297 0.00011 0.19377 28 A12 0.05798 0.04095 0.00256 0.31064 29 A13 -0.02041 0.01172 -0.00015 0.34343 30 A14 -0.01506 -0.03015 0.00003 0.34351 31 A15 -0.00353 0.01581 -0.00012 0.34430 32 A16 0.00883 0.01321 -0.00006 0.34438 33 A17 -0.02323 -0.03724 -0.00013 0.34445 34 A18 -0.02589 0.01960 0.00011 0.34460 35 A19 0.03972 -0.01740 -0.00002 0.34536 36 A20 0.02452 -0.02123 0.00006 0.34545 37 A21 0.16006 0.09133 0.00001 0.34599 38 A22 -0.14428 -0.01566 0.00053 0.38533 39 A23 -0.00531 0.03083 0.00302 0.39682 40 A24 -0.02596 -0.02596 0.00123 0.40623 41 A25 0.15728 0.10847 0.00230 0.41986 42 A26 -0.05379 -0.02435 -0.00339 0.49598 43 A27 -0.00195 -0.02325 0.000001000.00000 44 A28 0.02793 -0.03221 0.000001000.00000 45 A29 -0.06397 0.00985 0.000001000.00000 46 A30 -0.01532 -0.00212 0.000001000.00000 47 D1 0.07169 0.01368 0.000001000.00000 48 D2 -0.06532 0.00097 0.000001000.00000 49 D3 0.00310 0.00584 0.000001000.00000 50 D4 0.06997 0.01683 0.000001000.00000 51 D5 -0.06704 0.00412 0.000001000.00000 52 D6 0.00138 0.00899 0.000001000.00000 53 D7 0.06722 0.00251 0.000001000.00000 54 D8 -0.06979 -0.01020 0.000001000.00000 55 D9 -0.00137 -0.00533 0.000001000.00000 56 D10 -0.00800 0.04838 0.000001000.00000 57 D11 -0.11606 0.04512 0.000001000.00000 58 D12 -0.12565 -0.13441 0.000001000.00000 59 D13 -0.23372 -0.13767 0.000001000.00000 60 D14 -0.07966 -0.01548 0.000001000.00000 61 D15 -0.18773 -0.01875 0.000001000.00000 62 D16 0.07985 0.03552 0.000001000.00000 63 D17 0.19536 0.04271 0.000001000.00000 64 D18 0.10189 0.11262 0.000001000.00000 65 D19 0.21739 0.11981 0.000001000.00000 66 D20 0.12862 -0.07888 0.000001000.00000 67 D21 0.24413 -0.07169 0.000001000.00000 68 D22 0.21270 0.00170 0.000001000.00000 69 D23 0.01649 -0.10506 0.000001000.00000 70 D24 0.10911 -0.08337 0.000001000.00000 71 D25 0.10105 -0.00245 0.000001000.00000 72 D26 -0.09516 -0.10921 0.000001000.00000 73 D27 -0.00254 -0.08752 0.000001000.00000 74 D28 -0.10867 0.06215 0.000001000.00000 75 D29 0.01003 0.08611 0.000001000.00000 76 D30 -0.12648 -0.00669 0.000001000.00000 77 D31 -0.00076 0.07081 0.000001000.00000 78 D32 0.11794 0.09477 0.000001000.00000 79 D33 -0.01857 0.00198 0.000001000.00000 80 D34 0.00112 0.00957 0.000001000.00000 81 D35 -0.01761 0.00544 0.000001000.00000 82 D36 0.00994 0.00987 0.000001000.00000 83 D37 -0.07166 -0.00059 0.000001000.00000 84 D38 -0.09039 -0.00471 0.000001000.00000 85 D39 -0.06284 -0.00029 0.000001000.00000 86 D40 0.08226 0.01202 0.000001000.00000 87 D41 0.06353 0.00789 0.000001000.00000 88 D42 0.09109 0.01231 0.000001000.00000 RFO step: Lambda0=5.896476886D-06 Lambda=-3.79934898D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02947007 RMS(Int)= 0.00046780 Iteration 2 RMS(Cart)= 0.00053171 RMS(Int)= 0.00013369 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00017 0.00000 -0.00045 -0.00045 2.03044 R2 2.03023 0.00009 0.00000 -0.00009 -0.00009 2.03014 R3 3.97713 0.00276 0.00000 0.02470 0.02471 4.00184 R4 2.61617 -0.00111 0.00000 0.00131 0.00128 2.61745 R5 2.02987 0.00011 0.00000 0.00049 0.00049 2.03035 R6 2.03115 -0.00008 0.00000 -0.00028 -0.00028 2.03086 R7 2.61355 -0.00086 0.00000 0.00414 0.00417 2.61772 R8 2.03645 -0.00108 0.00000 -0.00248 -0.00248 2.03397 R9 2.61512 0.00055 0.00000 -0.00155 -0.00149 2.61363 R10 2.03611 -0.00100 0.00000 -0.00239 -0.00239 2.03372 R11 2.61806 0.00031 0.00000 -0.00292 -0.00297 2.61508 R12 2.03175 -0.00016 0.00000 -0.00216 -0.00216 2.02959 R13 2.03017 0.00009 0.00000 -0.00035 -0.00035 2.02982 R14 3.96433 0.00129 0.00000 0.03988 0.03987 4.00420 R15 2.03040 0.00013 0.00000 -0.00044 -0.00044 2.02996 R16 2.03129 -0.00018 0.00000 -0.00177 -0.00177 2.02952 A1 1.99596 0.00007 0.00000 0.00444 0.00442 2.00038 A2 1.60873 -0.00073 0.00000 0.01141 0.01154 1.62026 A3 2.07352 0.00021 0.00000 -0.00321 -0.00323 2.07029 A4 1.76669 0.00071 0.00000 -0.01324 -0.01310 1.75359 A5 2.07994 -0.00003 0.00000 0.00934 0.00922 2.08916 A6 1.81648 -0.00045 0.00000 -0.01702 -0.01733 1.79914 A7 1.75769 0.00045 0.00000 -0.00706 -0.00688 1.75081 A8 1.62089 -0.00070 0.00000 0.00177 0.00177 1.62266 A9 1.81046 -0.00044 0.00000 -0.01009 -0.01030 1.80016 A10 1.99772 0.00001 0.00000 0.00207 0.00203 1.99975 A11 2.08802 0.00026 0.00000 0.00449 0.00439 2.09242 A12 2.06527 0.00008 0.00000 0.00189 0.00193 2.06720 A13 2.05472 -0.00127 0.00000 -0.00673 -0.00668 2.04803 A14 2.10685 0.00222 0.00000 0.00873 0.00856 2.11541 A15 2.05192 -0.00085 0.00000 -0.00353 -0.00343 2.04849 A16 2.05291 -0.00092 0.00000 -0.00404 -0.00398 2.04893 A17 2.10393 0.00235 0.00000 0.00783 0.00772 2.11165 A18 2.05579 -0.00130 0.00000 -0.00429 -0.00428 2.05152 A19 2.06452 0.00007 0.00000 0.00557 0.00526 2.06978 A20 2.08573 0.00020 0.00000 0.00981 0.00946 2.09519 A21 1.81271 -0.00021 0.00000 -0.01698 -0.01715 1.79556 A22 1.99394 0.00012 0.00000 0.00839 0.00806 2.00200 A23 1.62385 -0.00066 0.00000 -0.01258 -0.01255 1.61130 A24 1.76497 0.00015 0.00000 -0.01354 -0.01332 1.75165 A25 1.81905 -0.00037 0.00000 -0.01531 -0.01564 1.80340 A26 2.07841 0.00011 0.00000 0.01470 0.01448 2.09289 A27 2.06976 0.00017 0.00000 0.00071 0.00036 2.07012 A28 1.77270 0.00041 0.00000 -0.01405 -0.01380 1.75889 A29 1.61440 -0.00071 0.00000 -0.01330 -0.01321 1.60120 A30 1.99345 0.00008 0.00000 0.00797 0.00762 2.00107 D1 -1.95391 -0.00009 0.00000 -0.04506 -0.04503 -1.99895 D2 0.06295 -0.00018 0.00000 -0.04354 -0.04354 0.01941 D3 2.15895 -0.00040 0.00000 -0.04302 -0.04301 2.11595 D4 0.05954 -0.00009 0.00000 -0.03958 -0.03963 0.01991 D5 2.07640 -0.00018 0.00000 -0.03807 -0.03814 2.03827 D6 -2.11078 -0.00040 0.00000 -0.03754 -0.03760 -2.14838 D7 2.22723 0.00000 0.00000 -0.04200 -0.04185 2.18539 D8 -2.03909 -0.00009 0.00000 -0.04049 -0.04035 -2.07944 D9 0.05691 -0.00031 0.00000 -0.03996 -0.03982 0.01709 D10 2.87864 0.00055 0.00000 0.05399 0.05408 2.93272 D11 -0.66478 0.00061 0.00000 0.04888 0.04892 -0.61587 D12 0.29935 0.00005 0.00000 0.03235 0.03229 0.33164 D13 3.03911 0.00010 0.00000 0.02724 0.02712 3.06623 D14 -1.65023 -0.00051 0.00000 0.05618 0.05627 -1.59396 D15 1.08953 -0.00046 0.00000 0.05107 0.05110 1.14063 D16 1.59360 0.00067 0.00000 -0.00860 -0.00852 1.58508 D17 -1.14473 0.00065 0.00000 -0.00616 -0.00600 -1.15073 D18 -0.34446 0.00029 0.00000 0.00514 0.00520 -0.33926 D19 -3.08280 0.00028 0.00000 0.00758 0.00772 -3.07507 D20 -2.92731 -0.00040 0.00000 -0.01184 -0.01188 -2.93920 D21 0.61754 -0.00041 0.00000 -0.00940 -0.00936 0.60818 D22 0.62423 -0.00035 0.00000 -0.03642 -0.03647 0.58776 D23 -3.09027 0.00041 0.00000 0.01081 0.01103 -3.07924 D24 -1.14264 0.00054 0.00000 -0.01328 -0.01315 -1.15579 D25 -2.91857 -0.00039 0.00000 -0.04224 -0.04236 -2.96093 D26 -0.34989 0.00037 0.00000 0.00499 0.00514 -0.34475 D27 1.59774 0.00050 0.00000 -0.01910 -0.01904 1.57870 D28 1.09400 -0.00042 0.00000 0.04133 0.04136 1.13536 D29 3.05212 -0.00011 0.00000 0.02036 0.02015 3.07228 D30 -0.66729 0.00059 0.00000 0.06623 0.06631 -0.60098 D31 -1.64368 -0.00052 0.00000 0.04372 0.04381 -1.59987 D32 0.31444 -0.00021 0.00000 0.02275 0.02261 0.33705 D33 2.87821 0.00049 0.00000 0.06861 0.06877 2.94697 D34 0.05290 -0.00017 0.00000 -0.03682 -0.03680 0.01610 D35 -2.11681 -0.00033 0.00000 -0.04048 -0.04050 -2.15730 D36 2.15329 -0.00030 0.00000 -0.04337 -0.04335 2.10994 D37 -2.04370 0.00001 0.00000 -0.03522 -0.03522 -2.07892 D38 2.06977 -0.00014 0.00000 -0.03888 -0.03892 2.03086 D39 0.05668 -0.00011 0.00000 -0.04177 -0.04177 0.01491 D40 2.22472 0.00003 0.00000 -0.03875 -0.03869 2.18603 D41 0.05501 -0.00013 0.00000 -0.04241 -0.04239 0.01263 D42 -1.95808 -0.00010 0.00000 -0.04530 -0.04524 -2.00332 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000662 0.000300 NO Maximum Displacement 0.090284 0.001800 NO RMS Displacement 0.029583 0.001200 NO Predicted change in Energy=-1.998191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670019 0.169213 -0.844978 2 1 0 -1.440567 0.073378 -0.102323 3 1 0 -0.367686 1.179865 -1.048218 4 6 0 0.850470 -0.423422 0.504643 5 1 0 1.419619 0.485892 0.564565 6 1 0 0.155298 -0.569591 1.311067 7 6 0 -0.590579 -0.785249 -1.845570 8 1 0 0.050485 -0.571177 -2.683244 9 6 0 1.396255 -1.540331 -0.106519 10 1 0 2.225455 -1.383802 -0.774452 11 6 0 -0.887202 -2.112662 -1.594811 12 1 0 -1.652265 -2.341527 -0.876617 13 1 0 -0.764340 -2.846773 -2.369247 14 6 0 0.655857 -2.698512 -0.266044 15 1 0 1.073835 -3.532419 -0.798787 16 1 0 -0.054742 -2.963435 0.494406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.074304 1.808344 0.000000 4 C 2.117683 2.421584 2.542796 0.000000 5 H 2.540410 2.965733 2.505419 1.074417 0.000000 6 H 2.423945 2.226627 2.983343 1.074686 1.808263 7 C 1.385097 2.120997 2.132399 2.780475 3.386066 8 H 2.108678 3.049564 2.431938 3.290050 3.679699 9 C 2.781610 3.263684 3.376056 1.385239 2.134591 10 H 3.286427 4.001856 3.656736 2.109265 2.436821 11 C 2.411715 2.704164 3.377779 3.206360 4.091064 12 H 2.696225 2.544821 3.752306 3.442484 4.416761 13 H 3.380601 3.758125 4.256321 4.091392 4.948089 14 C 3.212003 3.479249 4.086716 2.409952 3.378413 15 H 4.092095 4.450736 4.934148 3.378563 4.257361 16 H 3.462080 3.390992 4.432218 2.696512 3.751869 6 7 8 9 10 6 H 0.000000 7 C 3.250723 0.000000 8 H 3.995686 1.076330 0.000000 9 C 2.119401 2.746263 3.064290 0.000000 10 H 3.049243 3.071743 3.005718 1.076201 0.000000 11 C 3.451377 1.383072 2.107159 2.785095 3.300433 12 H 3.345596 2.118502 3.049164 3.244756 3.995546 13 H 4.424478 2.134083 2.437391 3.390413 3.690871 14 C 2.696321 2.776523 3.276413 1.383843 2.109639 15 H 3.751473 3.378309 3.656143 2.133449 2.437903 16 H 2.538019 3.241466 3.978873 2.119370 3.050334 11 12 13 14 15 11 C 0.000000 12 H 1.074013 0.000000 13 H 1.074135 1.808764 0.000000 14 C 2.118932 2.414056 2.542125 0.000000 15 H 2.548535 2.975887 2.513035 1.074208 0.000000 16 H 2.404503 2.195121 2.952566 1.073974 1.808253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063504 1.204625 0.173355 2 1 0 -1.125365 1.282104 1.243231 3 1 0 -1.255304 2.121037 -0.353457 4 6 0 1.054109 1.206417 0.190503 5 1 0 1.249789 2.134004 -0.315129 6 1 0 1.101097 1.263203 1.262659 7 6 0 -1.371203 -0.007075 -0.422965 8 1 0 -1.496029 -0.014397 -1.492008 9 6 0 1.375030 0.005735 -0.421265 10 1 0 1.509550 0.014412 -1.488990 11 6 0 -1.056816 -1.207032 0.188716 12 1 0 -1.093003 -1.262451 1.260687 13 1 0 -1.251853 -2.135114 -0.315654 14 6 0 1.062065 -1.203469 0.174471 15 1 0 1.260999 -2.123247 -0.343560 16 1 0 1.102029 -1.274757 1.245330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5274602 3.8277681 2.4130999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5106583850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602402023 A.U. after 12 cycles Convg = 0.5702D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515622 -0.001172228 -0.001885536 2 1 0.000205291 -0.000048204 0.000436840 3 1 -0.000415108 -0.000271041 -0.000509950 4 6 0.001615988 -0.001401178 -0.001021123 5 1 0.000426363 -0.000704637 -0.000001046 6 1 -0.000415470 0.000356692 -0.000228027 7 6 -0.002139896 -0.000551351 0.001588587 8 1 -0.001345035 0.000371709 -0.000926847 9 6 -0.002400973 -0.000676446 0.002039928 10 1 0.000991246 -0.000624800 0.001039535 11 6 -0.000003546 0.002764552 -0.001968562 12 1 -0.000539284 -0.000211207 -0.000066401 13 1 -0.000002892 0.000679320 -0.000286706 14 6 0.003022198 0.001434100 0.001183295 15 1 0.000347181 0.000436048 0.000086349 16 1 0.000138315 -0.000381328 0.000519664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022198 RMS 0.001130808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003604225 RMS 0.000859445 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18166 0.00672 0.01275 0.01506 0.02021 Eigenvalues --- 0.02577 0.04045 0.04334 0.05256 0.06169 Eigenvalues --- 0.06331 0.06412 0.06492 0.06765 0.07251 Eigenvalues --- 0.07871 0.08098 0.08305 0.08571 0.08915 Eigenvalues --- 0.09719 0.10141 0.14770 0.14784 0.15817 Eigenvalues --- 0.18867 0.19260 0.26852 0.34335 0.34354 Eigenvalues --- 0.34425 0.34438 0.34444 0.34464 0.34536 Eigenvalues --- 0.34550 0.34600 0.36879 0.38534 0.40456 Eigenvalues --- 0.41714 0.472461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R11 R9 D13 1 0.59559 -0.57979 -0.16556 -0.16231 0.15436 R7 R4 D12 D19 D18 1 0.14851 0.14803 0.14686 -0.12847 -0.11632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00710 0.00422 0.00160 -0.18166 2 R2 -0.00796 0.00478 0.00119 0.00672 3 R3 0.34695 -0.57979 0.00159 0.01275 4 R4 -0.03589 0.14803 -0.00009 0.01506 5 R5 -0.00775 0.00318 0.00004 0.02021 6 R6 -0.00722 0.00202 0.00067 0.02577 7 R7 -0.06270 0.14851 0.00113 0.04045 8 R8 -0.00401 -0.01272 -0.00068 0.04334 9 R9 0.02168 -0.16231 0.00030 0.05256 10 R10 -0.00404 -0.01230 -0.00022 0.06169 11 R11 0.04068 -0.16556 0.00045 0.06331 12 R12 -0.00251 0.00071 -0.00070 0.06412 13 R13 -0.00206 0.00070 0.00040 0.06492 14 R14 -0.52072 0.59559 -0.00030 0.06765 15 R15 -0.00185 0.00333 0.00007 0.07251 16 R16 -0.00271 0.00474 -0.00034 0.07871 17 A1 0.01773 -0.01110 0.00055 0.08098 18 A2 -0.06223 0.01195 -0.00039 0.08305 19 A3 0.02340 -0.03288 0.00008 0.08571 20 A4 -0.03967 0.05477 0.00020 0.08915 21 A5 0.01696 -0.04200 -0.00041 0.09719 22 A6 -0.01160 0.09656 -0.00027 0.10141 23 A7 -0.05230 0.01958 -0.00014 0.14770 24 A8 0.01911 0.06455 0.00036 0.14784 25 A9 0.00380 0.09095 0.00048 0.15817 26 A10 -0.12740 -0.00053 0.00348 0.18867 27 A11 0.07988 -0.04950 0.00196 0.19260 28 A12 0.05735 -0.04048 0.00207 0.26852 29 A13 -0.02042 -0.00986 0.00043 0.34335 30 A14 -0.01515 0.03069 -0.00024 0.34354 31 A15 -0.00423 -0.01653 0.00022 0.34425 32 A16 0.00742 -0.00943 -0.00011 0.34438 33 A17 -0.02089 0.03281 0.00031 0.34444 34 A18 -0.02720 -0.01731 -0.00028 0.34464 35 A19 0.04097 0.01501 -0.00004 0.34536 36 A20 0.02776 0.02169 -0.00024 0.34550 37 A21 0.15938 -0.10199 0.00003 0.34600 38 A22 -0.14038 0.01752 -0.00062 0.36879 39 A23 -0.00732 -0.01885 0.00028 0.38534 40 A24 -0.02630 0.01696 0.00007 0.40456 41 A25 0.15919 -0.11618 -0.00032 0.41714 42 A26 -0.05017 0.02339 -0.00572 0.47246 43 A27 0.00088 0.02196 0.000001000.00000 44 A28 0.02474 0.02603 0.000001000.00000 45 A29 -0.06771 0.00057 0.000001000.00000 46 A30 -0.01386 0.00260 0.000001000.00000 47 D1 0.06515 -0.01679 0.000001000.00000 48 D2 -0.06890 0.00014 0.000001000.00000 49 D3 -0.00247 -0.00503 0.000001000.00000 50 D4 0.06342 -0.01758 0.000001000.00000 51 D5 -0.07063 -0.00065 0.000001000.00000 52 D6 -0.00420 -0.00582 0.000001000.00000 53 D7 0.06148 -0.00462 0.000001000.00000 54 D8 -0.07257 0.01231 0.000001000.00000 55 D9 -0.00614 0.00714 0.000001000.00000 56 D10 -0.00263 -0.02967 0.000001000.00000 57 D11 -0.11196 -0.02216 0.000001000.00000 58 D12 -0.12504 0.14686 0.000001000.00000 59 D13 -0.23437 0.15436 0.000001000.00000 60 D14 -0.07560 0.03121 0.000001000.00000 61 D15 -0.18493 0.03871 0.000001000.00000 62 D16 0.08142 -0.05126 0.000001000.00000 63 D17 0.19809 -0.06341 0.000001000.00000 64 D18 0.10692 -0.11632 0.000001000.00000 65 D19 0.22358 -0.12847 0.000001000.00000 66 D20 0.12592 0.06577 0.000001000.00000 67 D21 0.24258 0.05362 0.000001000.00000 68 D22 0.20813 -0.01615 0.000001000.00000 69 D23 0.01722 0.10224 0.000001000.00000 70 D24 0.10888 0.06177 0.000001000.00000 71 D25 0.09517 -0.00715 0.000001000.00000 72 D26 -0.09574 0.11123 0.000001000.00000 73 D27 -0.00409 0.07077 0.000001000.00000 74 D28 -0.10633 -0.04477 0.000001000.00000 75 D29 0.01329 -0.08334 0.000001000.00000 76 D30 -0.12062 0.01611 0.000001000.00000 77 D31 0.00276 -0.05872 0.000001000.00000 78 D32 0.12238 -0.09729 0.000001000.00000 79 D33 -0.01153 0.00216 0.000001000.00000 80 D34 -0.00533 -0.00353 0.000001000.00000 81 D35 -0.02318 0.00560 0.000001000.00000 82 D36 0.00322 -0.00043 0.000001000.00000 83 D37 -0.07442 0.00452 0.000001000.00000 84 D38 -0.09227 0.01365 0.000001000.00000 85 D39 -0.06587 0.00762 0.000001000.00000 86 D40 0.07462 -0.01151 0.000001000.00000 87 D41 0.05676 -0.00237 0.000001000.00000 88 D42 0.08317 -0.00841 0.000001000.00000 RFO step: Lambda0=1.416536630D-05 Lambda=-6.40704781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02529475 RMS(Int)= 0.00034935 Iteration 2 RMS(Cart)= 0.00034807 RMS(Int)= 0.00009313 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00016 0.00000 -0.00009 -0.00009 2.03035 R2 2.03014 -0.00028 0.00000 -0.00139 -0.00139 2.02875 R3 4.00184 0.00181 0.00000 0.05361 0.05359 4.05543 R4 2.61745 -0.00203 0.00000 -0.01209 -0.01215 2.60531 R5 2.03035 -0.00037 0.00000 -0.00227 -0.00227 2.02809 R6 2.03086 0.00005 0.00000 -0.00024 -0.00024 2.03062 R7 2.61772 -0.00221 0.00000 -0.01444 -0.01439 2.60333 R8 2.03397 -0.00001 0.00000 0.00179 0.00179 2.03576 R9 2.61363 -0.00249 0.00000 -0.00455 -0.00449 2.60913 R10 2.03372 0.00003 0.00000 0.00203 0.00203 2.03576 R11 2.61508 -0.00260 0.00000 -0.00351 -0.00356 2.61153 R12 2.02959 0.00038 0.00000 0.00145 0.00145 2.03104 R13 2.02982 -0.00026 0.00000 -0.00163 -0.00163 2.02819 R14 4.00420 0.00360 0.00000 0.03972 0.03973 4.04393 R15 2.02996 -0.00025 0.00000 -0.00080 -0.00080 2.02916 R16 2.02952 0.00037 0.00000 0.00157 0.00157 2.03109 A1 2.00038 0.00015 0.00000 0.00395 0.00408 2.00446 A2 1.62026 -0.00130 0.00000 -0.04414 -0.04400 1.57626 A3 2.07029 0.00036 0.00000 0.00776 0.00745 2.07774 A4 1.75359 0.00085 0.00000 0.01952 0.01957 1.77316 A5 2.08916 -0.00069 0.00000 -0.00056 -0.00064 2.08852 A6 1.79914 0.00077 0.00000 0.00172 0.00154 1.80069 A7 1.75081 0.00074 0.00000 0.00407 0.00417 1.75498 A8 1.62266 -0.00128 0.00000 -0.02774 -0.02781 1.59485 A9 1.80016 0.00078 0.00000 -0.00505 -0.00505 1.79511 A10 1.99975 0.00018 0.00000 0.00841 0.00831 2.00806 A11 2.09242 -0.00056 0.00000 0.00140 0.00130 2.09371 A12 2.06720 0.00023 0.00000 0.00489 0.00466 2.07186 A13 2.04803 -0.00006 0.00000 0.00699 0.00683 2.05486 A14 2.11541 -0.00003 0.00000 0.00265 0.00247 2.11788 A15 2.04849 0.00002 0.00000 0.00173 0.00158 2.05007 A16 2.04893 -0.00008 0.00000 0.00582 0.00573 2.05467 A17 2.11165 0.00023 0.00000 0.00787 0.00764 2.11929 A18 2.05152 -0.00019 0.00000 -0.00209 -0.00229 2.04922 A19 2.06978 0.00015 0.00000 -0.00006 -0.00001 2.06977 A20 2.09519 -0.00064 0.00000 -0.00547 -0.00551 2.08968 A21 1.79556 0.00066 0.00000 0.00090 0.00086 1.79642 A22 2.00200 0.00015 0.00000 0.00567 0.00567 2.00767 A23 1.61130 -0.00091 0.00000 0.00171 0.00167 1.61297 A24 1.75165 0.00091 0.00000 -0.00214 -0.00209 1.74956 A25 1.80340 0.00027 0.00000 -0.00044 -0.00062 1.80278 A26 2.09289 -0.00050 0.00000 -0.01399 -0.01391 2.07899 A27 2.07012 0.00012 0.00000 0.00983 0.00980 2.07992 A28 1.75889 0.00081 0.00000 0.00427 0.00426 1.76315 A29 1.60120 -0.00054 0.00000 0.00216 0.00227 1.60346 A30 2.00107 0.00011 0.00000 0.00191 0.00189 2.00296 D1 -1.99895 -0.00006 0.00000 0.02253 0.02268 -1.97627 D2 0.01941 -0.00006 0.00000 0.02546 0.02555 0.04496 D3 2.11595 -0.00004 0.00000 0.02126 0.02149 2.13743 D4 0.01991 -0.00008 0.00000 0.01928 0.01920 0.03911 D5 2.03827 -0.00008 0.00000 0.02221 0.02207 2.06034 D6 -2.14838 -0.00007 0.00000 0.01801 0.01801 -2.13037 D7 2.18539 -0.00019 0.00000 0.02724 0.02723 2.21262 D8 -2.07944 -0.00019 0.00000 0.03017 0.03010 -2.04934 D9 0.01709 -0.00018 0.00000 0.02597 0.02604 0.04313 D10 2.93272 -0.00014 0.00000 0.00086 0.00093 2.93365 D11 -0.61587 -0.00034 0.00000 0.03223 0.03233 -0.58354 D12 0.33164 0.00017 0.00000 -0.02281 -0.02286 0.30878 D13 3.06623 -0.00003 0.00000 0.00856 0.00855 3.07478 D14 -1.59396 -0.00111 0.00000 -0.04794 -0.04796 -1.64192 D15 1.14063 -0.00130 0.00000 -0.01657 -0.01655 1.12408 D16 1.58508 0.00102 0.00000 0.01892 0.01909 1.60417 D17 -1.15073 0.00117 0.00000 -0.01212 -0.01201 -1.16273 D18 -0.33926 -0.00019 0.00000 0.01674 0.01684 -0.32243 D19 -3.07507 -0.00004 0.00000 -0.01429 -0.01426 -3.08933 D20 -2.93920 0.00005 0.00000 -0.01536 -0.01533 -2.95453 D21 0.60818 0.00020 0.00000 -0.04639 -0.04643 0.56175 D22 0.58776 0.00089 0.00000 -0.00828 -0.00823 0.57953 D23 -3.07924 0.00023 0.00000 -0.00629 -0.00623 -3.08547 D24 -1.15579 0.00153 0.00000 -0.01082 -0.01072 -1.16651 D25 -2.96093 0.00068 0.00000 0.02427 0.02426 -2.93667 D26 -0.34475 0.00002 0.00000 0.02626 0.02626 -0.31848 D27 1.57870 0.00131 0.00000 0.02173 0.02177 1.60047 D28 1.13536 -0.00127 0.00000 -0.01334 -0.01328 1.12208 D29 3.07228 -0.00030 0.00000 -0.01495 -0.01496 3.05732 D30 -0.60098 -0.00082 0.00000 -0.01890 -0.01888 -0.61986 D31 -1.59987 -0.00115 0.00000 -0.04619 -0.04607 -1.64594 D32 0.33705 -0.00018 0.00000 -0.04780 -0.04775 0.28930 D33 2.94697 -0.00070 0.00000 -0.05175 -0.05167 2.89531 D34 0.01610 -0.00003 0.00000 0.02959 0.02966 0.04576 D35 -2.15730 0.00008 0.00000 0.04337 0.04343 -2.11387 D36 2.10994 -0.00002 0.00000 0.04039 0.04043 2.15036 D37 -2.07892 -0.00005 0.00000 0.02900 0.02903 -2.04989 D38 2.03086 0.00006 0.00000 0.04278 0.04280 2.07366 D39 0.01491 -0.00003 0.00000 0.03980 0.03980 0.05471 D40 2.18603 -0.00012 0.00000 0.02309 0.02313 2.20916 D41 0.01263 -0.00002 0.00000 0.03687 0.03690 0.04953 D42 -2.00332 -0.00011 0.00000 0.03389 0.03389 -1.96942 Item Value Threshold Converged? Maximum Force 0.003604 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.072514 0.001800 NO RMS Displacement 0.025316 0.001200 NO Predicted change in Energy=-3.264389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667983 0.177868 -0.867364 2 1 0 -1.413735 0.086025 -0.099390 3 1 0 -0.367860 1.185048 -1.086591 4 6 0 0.851918 -0.432998 0.519086 5 1 0 1.422101 0.472850 0.597372 6 1 0 0.122327 -0.579858 1.294203 7 6 0 -0.599613 -0.784212 -1.852480 8 1 0 0.014224 -0.577579 -2.713314 9 6 0 1.398612 -1.539302 -0.093340 10 1 0 2.248601 -1.386808 -0.737382 11 6 0 -0.902098 -2.105247 -1.588502 12 1 0 -1.660453 -2.323316 -0.858779 13 1 0 -0.790481 -2.841530 -2.361381 14 6 0 0.670497 -2.701252 -0.265196 15 1 0 1.105511 -3.513789 -0.816159 16 1 0 -0.031691 -2.996451 0.493088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074414 0.000000 3 H 1.073567 1.810048 0.000000 4 C 2.146042 2.405220 2.585369 0.000000 5 H 2.569225 2.945688 2.558695 1.073219 0.000000 6 H 2.423037 2.178300 3.003891 1.074559 1.811955 7 C 1.378668 2.119771 2.125625 2.802610 3.416037 8 H 2.107994 3.051563 2.428801 3.342311 3.747821 9 C 2.796176 3.248234 3.395447 1.377625 2.127532 10 H 3.312336 3.998622 3.685412 2.106939 2.433721 11 C 2.405715 2.698314 3.370959 3.211684 4.102016 12 H 2.690909 2.538201 3.745840 3.432757 4.409202 13 H 3.371032 3.751749 4.244647 4.098242 4.963351 14 C 3.231636 3.484312 4.105631 2.406863 3.373997 15 H 4.095880 4.451856 4.931838 3.367264 4.241650 16 H 3.511694 3.429684 4.482559 2.711592 3.763036 6 7 8 9 10 6 H 0.000000 7 C 3.234900 0.000000 8 H 4.008976 1.077278 0.000000 9 C 2.115352 2.767244 3.115397 0.000000 10 H 3.049516 3.117513 3.090565 1.077276 0.000000 11 C 3.418515 1.380694 2.106802 2.801619 3.341776 12 H 3.294432 2.116994 3.048186 3.249377 4.021503 13 H 4.394505 2.127903 2.428350 3.410562 3.740268 14 C 2.689336 2.794226 3.306654 1.381960 2.107400 15 H 3.745428 3.381125 3.662162 2.122964 2.415970 16 H 2.550574 3.273871 4.016723 2.124370 3.050367 11 12 13 14 15 11 C 0.000000 12 H 1.074780 0.000000 13 H 1.073272 1.811962 0.000000 14 C 2.139958 2.434852 2.558931 0.000000 15 H 2.571186 3.011577 2.536617 1.073785 0.000000 16 H 2.425875 2.221153 2.957660 1.074805 1.809695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098218 1.186524 0.159087 2 1 0 -1.126081 1.275448 1.229452 3 1 0 -1.317336 2.091874 -0.374650 4 6 0 1.047184 1.218717 0.200479 5 1 0 1.239254 2.153262 -0.290981 6 1 0 1.051703 1.259903 1.274239 7 6 0 -1.383029 -0.032273 -0.418963 8 1 0 -1.542380 -0.056972 -1.484104 9 6 0 1.383411 0.034408 -0.417756 10 1 0 1.546211 0.053480 -1.482490 11 6 0 -1.044770 -1.218217 0.201871 12 1 0 -1.068415 -1.261680 1.275511 13 1 0 -1.231940 -2.151160 -0.294614 14 6 0 1.094554 -1.187338 0.159921 15 1 0 1.302117 -2.086798 -0.388625 16 1 0 1.152079 -1.288284 1.228427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5478910 3.7644656 2.3908885 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0881717348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602629393 A.U. after 12 cycles Convg = 0.5408D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000918455 0.001044109 -0.000131240 2 1 -0.000509778 0.000354389 -0.000959858 3 1 0.000446862 0.000226000 0.000477952 4 6 0.001286507 0.000671910 0.000667052 5 1 0.000029929 0.000425835 0.000097382 6 1 0.000670227 0.000424198 0.000242010 7 6 -0.000603717 0.000933007 -0.000622593 8 1 -0.001015514 0.000342730 0.000334466 9 6 0.000747949 -0.000241961 0.000734934 10 1 -0.000359944 0.000149687 0.000856073 11 6 0.002032128 -0.001977313 0.000948051 12 1 0.000271453 -0.000572026 -0.000337800 13 1 -0.000531219 -0.000375465 -0.000252457 14 6 -0.001281452 -0.001128206 -0.002017658 15 1 -0.000278896 -0.000769825 0.000406383 16 1 0.000013919 0.000492930 -0.000442696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032128 RMS 0.000794442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002204266 RMS 0.000588329 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18149 0.00676 0.01457 0.01816 0.01996 Eigenvalues --- 0.02509 0.04089 0.04352 0.05253 0.06161 Eigenvalues --- 0.06338 0.06432 0.06480 0.06782 0.07256 Eigenvalues --- 0.07848 0.08112 0.08349 0.08652 0.08942 Eigenvalues --- 0.09720 0.10107 0.14933 0.14947 0.15779 Eigenvalues --- 0.18513 0.19229 0.26494 0.34339 0.34357 Eigenvalues --- 0.34428 0.34438 0.34447 0.34466 0.34536 Eigenvalues --- 0.34555 0.34600 0.36775 0.38605 0.40477 Eigenvalues --- 0.41718 0.476471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R7 1 0.60532 -0.56849 0.16360 0.16055 -0.15265 R4 D12 D13 D19 D18 1 -0.15172 -0.14784 -0.14750 0.12539 0.12132 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00717 -0.00460 0.00214 -0.18149 2 R2 -0.00821 -0.00527 -0.00008 0.00676 3 R3 0.35577 0.60532 -0.00006 0.01457 4 R4 -0.03851 -0.15172 -0.00063 0.01816 5 R5 -0.00812 -0.00386 0.00000 0.01996 6 R6 -0.00731 -0.00246 0.00057 0.02509 7 R7 -0.06435 -0.15265 -0.00038 0.04089 8 R8 -0.00380 0.01252 0.00040 0.04352 9 R9 0.02105 0.16055 -0.00008 0.05253 10 R10 -0.00380 0.01220 0.00005 0.06161 11 R11 0.03949 0.16360 0.00042 0.06338 12 R12 -0.00236 -0.00064 0.00001 0.06432 13 R13 -0.00232 -0.00122 -0.00028 0.06480 14 R14 -0.51786 -0.56849 0.00015 0.06782 15 R15 -0.00200 -0.00362 -0.00032 0.07256 16 R16 -0.00254 -0.00467 -0.00002 0.07848 17 A1 0.01702 0.01178 -0.00043 0.08112 18 A2 -0.06787 -0.02711 0.00004 0.08349 19 A3 0.02308 0.03327 -0.00011 0.08652 20 A4 -0.03733 -0.04979 -0.00040 0.08942 21 A5 0.01712 0.04312 0.00016 0.09720 22 A6 -0.01164 -0.09842 0.00078 0.10107 23 A7 -0.04997 -0.01955 0.00011 0.14933 24 A8 0.01582 -0.07467 0.00023 0.14947 25 A9 0.00241 -0.09480 0.00014 0.15779 26 A10 -0.12632 0.00235 0.00124 0.18513 27 A11 0.07923 0.05029 0.00036 0.19229 28 A12 0.05732 0.03945 0.00247 0.26494 29 A13 -0.01786 0.00960 -0.00028 0.34339 30 A14 -0.01355 -0.02618 0.00018 0.34357 31 A15 -0.00384 0.01549 -0.00032 0.34428 32 A16 0.00903 0.01053 -0.00014 0.34438 33 A17 -0.02011 -0.02946 -0.00026 0.34447 34 A18 -0.02485 0.01631 0.00026 0.34466 35 A19 0.04100 -0.01292 -0.00013 0.34536 36 A20 0.02626 -0.02258 0.00039 0.34555 37 A21 0.16087 0.09932 -0.00004 0.34600 38 A22 -0.13911 -0.01332 -0.00244 0.36775 39 A23 -0.00877 0.01513 0.00011 0.38605 40 A24 -0.02516 -0.02061 0.00043 0.40477 41 A25 0.15900 0.11327 0.00010 0.41718 42 A26 -0.05147 -0.02493 0.00298 0.47647 43 A27 0.00118 -0.01883 0.000001000.00000 44 A28 0.02723 -0.02678 0.000001000.00000 45 A29 -0.06836 -0.00488 0.000001000.00000 46 A30 -0.01369 -0.00032 0.000001000.00000 47 D1 0.06784 0.01971 0.000001000.00000 48 D2 -0.06388 0.00351 0.000001000.00000 49 D3 0.00037 0.00870 0.000001000.00000 50 D4 0.06583 0.02040 0.000001000.00000 51 D5 -0.06590 0.00420 0.000001000.00000 52 D6 -0.00164 0.00939 0.000001000.00000 53 D7 0.06411 0.00654 0.000001000.00000 54 D8 -0.06761 -0.00966 0.000001000.00000 55 D9 -0.00336 -0.00446 0.000001000.00000 56 D10 -0.00169 0.04321 0.000001000.00000 57 D11 -0.10781 0.04355 0.000001000.00000 58 D12 -0.12841 -0.14784 0.000001000.00000 59 D13 -0.23454 -0.14750 0.000001000.00000 60 D14 -0.08185 -0.03689 0.000001000.00000 61 D15 -0.18798 -0.03655 0.000001000.00000 62 D16 0.08512 0.05372 0.000001000.00000 63 D17 0.19788 0.05778 0.000001000.00000 64 D18 0.10922 0.12132 0.000001000.00000 65 D19 0.22198 0.12539 0.000001000.00000 66 D20 0.12335 -0.07806 0.000001000.00000 67 D21 0.23612 -0.07400 0.000001000.00000 68 D22 0.20774 0.00495 0.000001000.00000 69 D23 0.01718 -0.10066 0.000001000.00000 70 D24 0.10906 -0.06773 0.000001000.00000 71 D25 0.09901 0.00410 0.000001000.00000 72 D26 -0.09154 -0.10151 0.000001000.00000 73 D27 0.00033 -0.06858 0.000001000.00000 74 D28 -0.10891 0.04540 0.000001000.00000 75 D29 0.00990 0.07844 0.000001000.00000 76 D30 -0.12426 -0.01124 0.000001000.00000 77 D31 -0.00342 0.05060 0.000001000.00000 78 D32 0.11539 0.08364 0.000001000.00000 79 D33 -0.01878 -0.00604 0.000001000.00000 80 D34 0.00002 0.01074 0.000001000.00000 81 D35 -0.01698 0.00485 0.000001000.00000 82 D36 0.00940 0.00978 0.000001000.00000 83 D37 -0.06938 0.00178 0.000001000.00000 84 D38 -0.08638 -0.00411 0.000001000.00000 85 D39 -0.06000 0.00082 0.000001000.00000 86 D40 0.07856 0.01486 0.000001000.00000 87 D41 0.06157 0.00898 0.000001000.00000 88 D42 0.08794 0.01391 0.000001000.00000 RFO step: Lambda0=2.532532687D-05 Lambda=-1.28823740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450862 RMS(Int)= 0.00002226 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03035 -0.00036 0.00000 -0.00052 -0.00052 2.02983 R2 2.02875 0.00024 0.00000 0.00088 0.00088 2.02963 R3 4.05543 0.00186 0.00000 -0.01655 -0.01655 4.03888 R4 2.60531 0.00121 0.00000 0.00644 0.00644 2.61174 R5 2.02809 0.00038 0.00000 0.00123 0.00123 2.02932 R6 2.03062 -0.00034 0.00000 -0.00051 -0.00051 2.03011 R7 2.60333 0.00127 0.00000 0.00663 0.00663 2.60996 R8 2.03576 -0.00078 0.00000 -0.00116 -0.00116 2.03460 R9 2.60913 0.00220 0.00000 0.00306 0.00307 2.61220 R10 2.03576 -0.00077 0.00000 -0.00123 -0.00123 2.03453 R11 2.61153 0.00211 0.00000 0.00296 0.00296 2.61448 R12 2.03104 -0.00030 0.00000 -0.00054 -0.00054 2.03050 R13 2.02819 0.00038 0.00000 0.00117 0.00117 2.02936 R14 4.04393 -0.00093 0.00000 -0.00757 -0.00756 4.03637 R15 2.02916 0.00026 0.00000 0.00083 0.00083 2.02999 R16 2.03109 -0.00046 0.00000 -0.00084 -0.00084 2.03025 A1 2.00446 -0.00013 0.00000 -0.00309 -0.00311 2.00135 A2 1.57626 0.00041 0.00000 0.01124 0.01125 1.58751 A3 2.07774 -0.00012 0.00000 -0.00321 -0.00326 2.07448 A4 1.77316 0.00001 0.00000 -0.00122 -0.00121 1.77195 A5 2.08852 0.00018 0.00000 -0.00016 -0.00017 2.08835 A6 1.80069 -0.00026 0.00000 0.00302 0.00301 1.80370 A7 1.75498 0.00041 0.00000 0.00250 0.00251 1.75749 A8 1.59485 -0.00004 0.00000 0.00825 0.00825 1.60310 A9 1.79511 -0.00028 0.00000 0.00342 0.00341 1.79852 A10 2.00806 -0.00027 0.00000 -0.00408 -0.00412 2.00394 A11 2.09371 0.00024 0.00000 -0.00130 -0.00132 2.09239 A12 2.07186 -0.00002 0.00000 -0.00158 -0.00162 2.07024 A13 2.05486 -0.00071 0.00000 -0.00180 -0.00180 2.05306 A14 2.11788 0.00112 0.00000 0.00069 0.00068 2.11857 A15 2.05007 -0.00041 0.00000 -0.00026 -0.00026 2.04981 A16 2.05467 -0.00084 0.00000 -0.00322 -0.00322 2.05144 A17 2.11929 0.00120 0.00000 0.00112 0.00111 2.12040 A18 2.04922 -0.00037 0.00000 0.00023 0.00023 2.04945 A19 2.06977 0.00006 0.00000 -0.00077 -0.00077 2.06900 A20 2.08968 0.00018 0.00000 0.00212 0.00210 2.09178 A21 1.79642 0.00020 0.00000 0.00225 0.00225 1.79866 A22 2.00767 -0.00032 0.00000 -0.00430 -0.00430 2.00337 A23 1.61297 -0.00039 0.00000 -0.00067 -0.00068 1.61229 A24 1.74956 0.00029 0.00000 0.00374 0.00373 1.75329 A25 1.80278 0.00019 0.00000 0.00127 0.00126 1.80404 A26 2.07899 0.00025 0.00000 0.00295 0.00295 2.08193 A27 2.07992 -0.00009 0.00000 -0.00228 -0.00228 2.07764 A28 1.76315 0.00016 0.00000 0.00160 0.00159 1.76474 A29 1.60346 -0.00045 0.00000 0.00014 0.00015 1.60361 A30 2.00296 -0.00014 0.00000 -0.00247 -0.00247 2.00050 D1 -1.97627 0.00003 0.00000 -0.00351 -0.00350 -1.97977 D2 0.04496 -0.00020 0.00000 -0.00559 -0.00558 0.03938 D3 2.13743 -0.00028 0.00000 -0.00440 -0.00438 2.13305 D4 0.03911 -0.00001 0.00000 -0.00422 -0.00422 0.03489 D5 2.06034 -0.00024 0.00000 -0.00631 -0.00631 2.05403 D6 -2.13037 -0.00033 0.00000 -0.00511 -0.00510 -2.13548 D7 2.21262 0.00009 0.00000 -0.00368 -0.00369 2.20893 D8 -2.04934 -0.00015 0.00000 -0.00576 -0.00578 -2.05512 D9 0.04313 -0.00023 0.00000 -0.00457 -0.00457 0.03856 D10 2.93365 -0.00072 0.00000 -0.01305 -0.01304 2.92061 D11 -0.58354 -0.00084 0.00000 -0.01720 -0.01718 -0.60072 D12 0.30878 -0.00051 0.00000 0.00160 0.00160 0.31038 D13 3.07478 -0.00063 0.00000 -0.00254 -0.00255 3.07223 D14 -1.64192 -0.00043 0.00000 0.00106 0.00106 -1.64086 D15 1.12408 -0.00055 0.00000 -0.00308 -0.00309 1.12099 D16 1.60417 0.00063 0.00000 0.00146 0.00147 1.60564 D17 -1.16273 0.00075 0.00000 0.00705 0.00706 -1.15568 D18 -0.32243 0.00021 0.00000 -0.00345 -0.00343 -0.32586 D19 -3.08933 0.00033 0.00000 0.00214 0.00215 -3.08718 D20 -2.95453 0.00041 0.00000 0.01273 0.01273 -2.94180 D21 0.56175 0.00053 0.00000 0.01832 0.01831 0.58007 D22 0.57953 0.00012 0.00000 0.00815 0.00815 0.58768 D23 -3.08547 -0.00014 0.00000 0.00073 0.00073 -3.08474 D24 -1.16651 0.00044 0.00000 0.00786 0.00787 -1.15864 D25 -2.93667 -0.00006 0.00000 0.00369 0.00369 -2.93298 D26 -0.31848 -0.00032 0.00000 -0.00373 -0.00373 -0.32221 D27 1.60047 0.00026 0.00000 0.00341 0.00341 1.60389 D28 1.12208 -0.00039 0.00000 -0.00376 -0.00376 1.11832 D29 3.05732 0.00006 0.00000 0.00046 0.00046 3.05777 D30 -0.61986 0.00007 0.00000 -0.00393 -0.00393 -0.62379 D31 -1.64594 -0.00017 0.00000 0.00253 0.00253 -1.64341 D32 0.28930 0.00028 0.00000 0.00674 0.00675 0.29604 D33 2.89531 0.00029 0.00000 0.00235 0.00236 2.89767 D34 0.04576 -0.00011 0.00000 -0.00428 -0.00428 0.04148 D35 -2.11387 -0.00053 0.00000 -0.00868 -0.00868 -2.12255 D36 2.15036 -0.00030 0.00000 -0.00639 -0.00639 2.14397 D37 -2.04989 -0.00010 0.00000 -0.00369 -0.00369 -2.05358 D38 2.07366 -0.00052 0.00000 -0.00810 -0.00810 2.06557 D39 0.05471 -0.00029 0.00000 -0.00580 -0.00580 0.04891 D40 2.20916 0.00028 0.00000 0.00036 0.00037 2.20953 D41 0.04953 -0.00014 0.00000 -0.00404 -0.00404 0.04549 D42 -1.96942 0.00008 0.00000 -0.00175 -0.00174 -1.97117 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.013865 0.001800 NO RMS Displacement 0.004507 0.001200 NO Predicted change in Energy=-5.188060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666143 0.177839 -0.862190 2 1 0 -1.418908 0.088033 -0.101235 3 1 0 -0.367181 1.186122 -1.080213 4 6 0 0.850531 -0.428691 0.516143 5 1 0 1.423574 0.476256 0.592879 6 1 0 0.129664 -0.573700 1.299351 7 6 0 -0.600486 -0.784116 -1.852375 8 1 0 0.011571 -0.574019 -2.712872 9 6 0 1.398524 -1.540697 -0.092687 10 1 0 2.248220 -1.388015 -0.735983 11 6 0 -0.898603 -2.108267 -1.590548 12 1 0 -1.657918 -2.329496 -0.863201 13 1 0 -0.789067 -2.844065 -2.365045 14 6 0 0.668388 -2.702955 -0.266465 15 1 0 1.102549 -3.519494 -0.813026 16 1 0 -0.034840 -2.995287 0.491339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074138 0.000000 3 H 1.074033 1.808405 0.000000 4 C 2.137284 2.408011 2.576587 0.000000 5 H 2.563825 2.951647 2.551461 1.073869 0.000000 6 H 2.422887 2.190344 3.001026 1.074286 1.809893 7 C 1.382076 2.120601 2.128967 2.800296 3.415351 8 H 2.109410 3.050448 2.430458 3.339389 3.744973 9 C 2.794343 3.254345 3.395359 1.381133 2.130428 10 H 3.310791 4.003679 3.685783 2.107523 2.433396 11 C 2.410565 2.704164 3.375774 3.212257 4.103610 12 H 2.696358 2.546010 3.751355 3.436273 4.414522 13 H 3.377216 3.757491 4.251023 4.101654 4.966853 14 C 3.230300 3.489086 4.106034 2.412039 3.378781 15 H 4.098898 4.458548 4.937036 3.373910 4.248016 16 H 3.507037 3.431275 4.479331 2.715127 3.766814 6 7 8 9 10 6 H 0.000000 7 C 3.242031 0.000000 8 H 4.013961 1.076666 0.000000 9 C 2.117276 2.768566 3.118249 0.000000 10 H 3.048601 3.118677 3.094071 1.076626 0.000000 11 C 3.429831 1.382318 2.107592 2.800450 3.339392 12 H 3.309818 2.117741 3.047979 3.249267 4.020010 13 H 4.407542 2.131147 2.432101 3.412908 3.741529 14 C 2.697356 2.794118 3.308880 1.383526 2.108408 15 H 3.753178 3.385686 3.670895 2.126530 2.421095 16 H 2.558129 3.271425 4.016423 2.124018 3.049918 11 12 13 14 15 11 C 0.000000 12 H 1.074493 0.000000 13 H 1.073892 1.809757 0.000000 14 C 2.135957 2.430486 2.558931 0.000000 15 H 2.569186 3.006458 2.538342 1.074226 0.000000 16 H 2.422219 2.216402 2.958151 1.074362 1.808263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091381 1.190794 0.160983 2 1 0 -1.129144 1.279196 1.230811 3 1 0 -1.309096 2.097647 -0.371713 4 6 0 1.045383 1.219862 0.198131 5 1 0 1.240666 2.152731 -0.296656 6 1 0 1.060791 1.266769 1.271282 7 6 0 -1.383776 -0.029501 -0.418257 8 1 0 -1.545247 -0.051180 -1.482526 9 6 0 1.384138 0.030545 -0.416928 10 1 0 1.547195 0.049197 -1.480971 11 6 0 -1.045173 -1.219026 0.199141 12 1 0 -1.070178 -1.265793 1.272325 13 1 0 -1.236844 -2.152100 -0.296720 14 6 0 1.090273 -1.191479 0.161383 15 1 0 1.299387 -2.094015 -0.382365 16 1 0 1.145688 -1.289615 1.229817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339522 3.7732345 2.3894791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9845557541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602690663 A.U. after 11 cycles Convg = 0.2332D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554260 -0.000465770 -0.001126847 2 1 -0.000354130 0.000092312 -0.000276243 3 1 0.000340534 -0.000137744 0.000157412 4 6 0.001548725 -0.000750932 -0.000214705 5 1 0.000029481 -0.000041857 -0.000146712 6 1 0.000043177 0.000320800 0.000164060 7 6 -0.000949657 0.000212785 0.000738018 8 1 -0.000604903 0.000287820 0.000026060 9 6 -0.000837077 -0.000411619 0.000999540 10 1 -0.000002079 0.000017651 0.000436140 11 6 0.001079185 0.000359518 -0.000119411 12 1 0.000244538 -0.000469430 0.000113155 13 1 -0.000102310 0.000194458 -0.000134526 14 6 0.000653401 0.000496253 -0.000685330 15 1 -0.000147002 -0.000170181 0.000309380 16 1 -0.000387625 0.000465936 -0.000239993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548725 RMS 0.000514596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001167606 RMS 0.000317820 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17068 0.00219 0.01388 0.01519 0.01997 Eigenvalues --- 0.02136 0.03944 0.04281 0.05249 0.06149 Eigenvalues --- 0.06216 0.06421 0.06461 0.06767 0.07395 Eigenvalues --- 0.07849 0.08055 0.08379 0.08639 0.08887 Eigenvalues --- 0.09745 0.10327 0.14897 0.14919 0.15778 Eigenvalues --- 0.17206 0.19214 0.25211 0.34340 0.34357 Eigenvalues --- 0.34429 0.34439 0.34446 0.34472 0.34538 Eigenvalues --- 0.34564 0.34600 0.36185 0.38589 0.40464 Eigenvalues --- 0.41710 0.483361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R11 R9 D13 1 0.59722 -0.58165 -0.17072 -0.16674 0.14939 D12 R7 R4 D19 D18 1 0.14605 0.14464 0.14352 -0.13134 -0.11882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00719 0.00506 -0.00101 -0.17068 2 R2 -0.00804 0.00415 -0.00062 0.00219 3 R3 0.35294 -0.58165 -0.00035 0.01388 4 R4 -0.03720 0.14352 0.00028 0.01519 5 R5 -0.00790 0.00267 0.00003 0.01997 6 R6 -0.00733 0.00300 0.00029 0.02136 7 R7 -0.06345 0.14464 -0.00031 0.03944 8 R8 -0.00393 -0.01383 0.00018 0.04281 9 R9 0.02147 -0.16674 -0.00006 0.05249 10 R10 -0.00394 -0.01310 0.00018 0.06149 11 R11 0.03995 -0.17072 -0.00025 0.06216 12 R12 -0.00239 0.00062 0.00010 0.06421 13 R13 -0.00213 -0.00014 -0.00012 0.06461 14 R14 -0.51703 0.59722 0.00008 0.06767 15 R15 -0.00185 0.00239 0.00012 0.07395 16 R16 -0.00262 0.00473 -0.00002 0.07849 17 A1 0.01720 -0.00643 -0.00015 0.08055 18 A2 -0.06605 0.00977 -0.00009 0.08379 19 A3 0.02329 -0.02882 -0.00012 0.08639 20 A4 -0.03727 0.05236 -0.00018 0.08887 21 A5 0.01733 -0.04576 -0.00002 0.09745 22 A6 -0.01166 0.09463 -0.00003 0.10327 23 A7 -0.05026 0.01785 0.00018 0.14897 24 A8 0.01707 0.05929 0.00001 0.14919 25 A9 0.00287 0.09016 0.00031 0.15778 26 A10 -0.12727 0.00390 0.00136 0.17206 27 A11 0.07952 -0.04905 0.00011 0.19214 28 A12 0.05757 -0.03882 0.00117 0.25211 29 A13 -0.01833 -0.01098 0.00002 0.34340 30 A14 -0.01365 0.03090 0.00001 0.34357 31 A15 -0.00383 -0.01740 0.00000 0.34429 32 A16 0.00846 -0.00823 0.00002 0.34439 33 A17 -0.02002 0.03252 -0.00003 0.34446 34 A18 -0.02516 -0.01855 -0.00006 0.34472 35 A19 0.04096 0.01661 0.00004 0.34538 36 A20 0.02637 0.01911 -0.00007 0.34564 37 A21 0.16031 -0.10494 0.00003 0.34600 38 A22 -0.14024 0.02174 -0.00082 0.36185 39 A23 -0.00832 -0.01951 0.00008 0.38589 40 A24 -0.02525 0.01592 0.00019 0.40464 41 A25 0.15828 -0.11726 0.00019 0.41710 42 A26 -0.05153 0.02152 -0.00165 0.48336 43 A27 0.00101 0.02330 0.000001000.00000 44 A28 0.02736 0.02584 0.000001000.00000 45 A29 -0.06793 -0.00135 0.000001000.00000 46 A30 -0.01402 0.00575 0.000001000.00000 47 D1 0.06759 -0.01114 0.000001000.00000 48 D2 -0.06545 0.00847 0.000001000.00000 49 D3 -0.00016 0.00045 0.000001000.00000 50 D4 0.06551 -0.00942 0.000001000.00000 51 D5 -0.06753 0.01020 0.000001000.00000 52 D6 -0.00224 0.00217 0.000001000.00000 53 D7 0.06393 0.00126 0.000001000.00000 54 D8 -0.06911 0.02087 0.000001000.00000 55 D9 -0.00382 0.01285 0.000001000.00000 56 D10 -0.00341 -0.02260 0.000001000.00000 57 D11 -0.10984 -0.01926 0.000001000.00000 58 D12 -0.12757 0.14605 0.000001000.00000 59 D13 -0.23401 0.14939 0.000001000.00000 60 D14 -0.08118 0.03582 0.000001000.00000 61 D15 -0.18761 0.03916 0.000001000.00000 62 D16 0.08457 -0.05615 0.000001000.00000 63 D17 0.19794 -0.06866 0.000001000.00000 64 D18 0.10811 -0.11882 0.000001000.00000 65 D19 0.22149 -0.13134 0.000001000.00000 66 D20 0.12525 0.05480 0.000001000.00000 67 D21 0.23862 0.04228 0.000001000.00000 68 D22 0.20864 -0.02199 0.000001000.00000 69 D23 0.01705 0.10262 0.000001000.00000 70 D24 0.10976 0.05792 0.000001000.00000 71 D25 0.09938 -0.01735 0.000001000.00000 72 D26 -0.09221 0.10726 0.000001000.00000 73 D27 0.00050 0.06256 0.000001000.00000 74 D28 -0.10928 -0.04156 0.000001000.00000 75 D29 0.01004 -0.08064 0.000001000.00000 76 D30 -0.12431 0.02309 0.000001000.00000 77 D31 -0.00302 -0.05618 0.000001000.00000 78 D32 0.11630 -0.09527 0.000001000.00000 79 D33 -0.01805 0.00846 0.000001000.00000 80 D34 -0.00094 -0.00370 0.000001000.00000 81 D35 -0.01847 0.00832 0.000001000.00000 82 D36 0.00822 -0.00064 0.000001000.00000 83 D37 -0.07040 0.00379 0.000001000.00000 84 D38 -0.08793 0.01581 0.000001000.00000 85 D39 -0.06124 0.00685 0.000001000.00000 86 D40 0.07874 -0.01628 0.000001000.00000 87 D41 0.06121 -0.00426 0.000001000.00000 88 D42 0.08790 -0.01322 0.000001000.00000 RFO step: Lambda0=5.996679755D-06 Lambda=-2.08600885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03226050 RMS(Int)= 0.00049325 Iteration 2 RMS(Cart)= 0.00058790 RMS(Int)= 0.00012371 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02983 0.00004 0.00000 0.00252 0.00252 2.03235 R2 2.02963 -0.00007 0.00000 -0.00049 -0.00049 2.02914 R3 4.03888 0.00117 0.00000 -0.03753 -0.03756 4.00132 R4 2.61174 -0.00094 0.00000 0.00028 0.00027 2.61201 R5 2.02932 -0.00003 0.00000 0.00014 0.00014 2.02946 R6 2.03011 0.00005 0.00000 0.00213 0.00213 2.03224 R7 2.60996 -0.00085 0.00000 0.00299 0.00298 2.61295 R8 2.03460 -0.00031 0.00000 0.00046 0.00046 2.03506 R9 2.61220 -0.00044 0.00000 -0.00695 -0.00691 2.60529 R10 2.03453 -0.00026 0.00000 0.00072 0.00072 2.03525 R11 2.61448 -0.00062 0.00000 -0.00997 -0.01000 2.60449 R12 2.03050 0.00000 0.00000 0.00077 0.00077 2.03127 R13 2.02936 -0.00005 0.00000 -0.00061 -0.00061 2.02875 R14 4.03637 -0.00011 0.00000 -0.02571 -0.02568 4.01070 R15 2.02999 -0.00009 0.00000 -0.00119 -0.00119 2.02880 R16 2.03025 -0.00004 0.00000 0.00080 0.00080 2.03105 A1 2.00135 0.00004 0.00000 -0.00202 -0.00199 1.99936 A2 1.58751 -0.00003 0.00000 0.03339 0.03355 1.62106 A3 2.07448 0.00004 0.00000 -0.00792 -0.00817 2.06631 A4 1.77195 0.00004 0.00000 -0.01489 -0.01467 1.75728 A5 2.08835 -0.00010 0.00000 -0.00107 -0.00105 2.08730 A6 1.80370 0.00005 0.00000 0.00406 0.00364 1.80734 A7 1.75749 0.00030 0.00000 0.00488 0.00516 1.76265 A8 1.60310 -0.00039 0.00000 0.01030 0.01031 1.61341 A9 1.79852 0.00007 0.00000 0.00994 0.00950 1.80802 A10 2.00394 -0.00005 0.00000 -0.00724 -0.00736 1.99658 A11 2.09239 -0.00003 0.00000 -0.00998 -0.00999 2.08240 A12 2.07024 0.00008 0.00000 0.00474 0.00463 2.07487 A13 2.05306 -0.00030 0.00000 -0.00045 -0.00039 2.05267 A14 2.11857 0.00032 0.00000 -0.00940 -0.00958 2.10899 A15 2.04981 -0.00006 0.00000 0.00730 0.00735 2.05717 A16 2.05144 -0.00027 0.00000 -0.00238 -0.00229 2.04915 A17 2.12040 0.00039 0.00000 -0.00554 -0.00581 2.11460 A18 2.04945 -0.00015 0.00000 0.00369 0.00374 2.05319 A19 2.06900 0.00014 0.00000 0.00226 0.00232 2.07132 A20 2.09178 -0.00010 0.00000 0.00114 0.00105 2.09283 A21 1.79866 0.00029 0.00000 0.00808 0.00775 1.80642 A22 2.00337 -0.00004 0.00000 -0.00585 -0.00580 1.99757 A23 1.61229 -0.00060 0.00000 -0.01767 -0.01760 1.59469 A24 1.75329 0.00027 0.00000 0.01292 0.01304 1.76633 A25 1.80404 0.00026 0.00000 0.00305 0.00265 1.80669 A26 2.08193 -0.00003 0.00000 0.00731 0.00738 2.08931 A27 2.07764 0.00005 0.00000 -0.00508 -0.00507 2.07257 A28 1.76474 0.00019 0.00000 0.00042 0.00057 1.76531 A29 1.60361 -0.00063 0.00000 -0.01089 -0.01080 1.59281 A30 2.00050 0.00005 0.00000 0.00098 0.00094 2.00144 D1 -1.97977 -0.00004 0.00000 -0.05556 -0.05545 -2.03522 D2 0.03938 -0.00015 0.00000 -0.06004 -0.05994 -0.02057 D3 2.13305 -0.00016 0.00000 -0.05047 -0.05034 2.08272 D4 0.03489 -0.00001 0.00000 -0.05154 -0.05158 -0.01669 D5 2.05403 -0.00011 0.00000 -0.05603 -0.05607 1.99796 D6 -2.13548 -0.00012 0.00000 -0.04645 -0.04647 -2.18194 D7 2.20893 -0.00009 0.00000 -0.05743 -0.05749 2.15144 D8 -2.05512 -0.00019 0.00000 -0.06192 -0.06199 -2.11710 D9 0.03856 -0.00020 0.00000 -0.05234 -0.05238 -0.01382 D10 2.92061 -0.00037 0.00000 -0.01435 -0.01422 2.90640 D11 -0.60072 -0.00051 0.00000 -0.02022 -0.02015 -0.62087 D12 0.31038 -0.00033 0.00000 0.00890 0.00884 0.31922 D13 3.07223 -0.00047 0.00000 0.00304 0.00291 3.07514 D14 -1.64086 -0.00036 0.00000 0.02512 0.02505 -1.61581 D15 1.12099 -0.00050 0.00000 0.01925 0.01912 1.14012 D16 1.60564 0.00054 0.00000 0.02127 0.02131 1.62695 D17 -1.15568 0.00068 0.00000 0.03290 0.03302 -1.12266 D18 -0.32586 0.00013 0.00000 0.01286 0.01296 -0.31290 D19 -3.08718 0.00027 0.00000 0.02449 0.02467 -3.06251 D20 -2.94180 0.00015 0.00000 0.04090 0.04083 -2.90098 D21 0.58007 0.00029 0.00000 0.05253 0.05253 0.63260 D22 0.58768 0.00003 0.00000 0.01270 0.01274 0.60042 D23 -3.08474 0.00003 0.00000 0.00591 0.00603 -3.07871 D24 -1.15864 0.00053 0.00000 0.02811 0.02826 -1.13038 D25 -2.93298 -0.00016 0.00000 0.00525 0.00518 -2.92780 D26 -0.32221 -0.00016 0.00000 -0.00155 -0.00154 -0.32375 D27 1.60389 0.00034 0.00000 0.02065 0.02069 1.62458 D28 1.11832 -0.00043 0.00000 0.01301 0.01289 1.13121 D29 3.05777 -0.00003 0.00000 0.01909 0.01898 3.07675 D30 -0.62379 0.00014 0.00000 0.02586 0.02585 -0.59794 D31 -1.64341 -0.00027 0.00000 0.02589 0.02588 -1.61753 D32 0.29604 0.00014 0.00000 0.03197 0.03197 0.32801 D33 2.89767 0.00031 0.00000 0.03874 0.03884 2.93651 D34 0.04148 -0.00011 0.00000 -0.04644 -0.04646 -0.00498 D35 -2.12255 -0.00027 0.00000 -0.05588 -0.05591 -2.17846 D36 2.14397 -0.00020 0.00000 -0.05440 -0.05445 2.08952 D37 -2.05358 -0.00014 0.00000 -0.04511 -0.04510 -2.09868 D38 2.06557 -0.00029 0.00000 -0.05455 -0.05454 2.01102 D39 0.04891 -0.00022 0.00000 -0.05307 -0.05309 -0.00418 D40 2.20953 0.00000 0.00000 -0.03687 -0.03680 2.17273 D41 0.04549 -0.00015 0.00000 -0.04632 -0.04625 -0.00076 D42 -1.97117 -0.00009 0.00000 -0.04484 -0.04479 -2.01596 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.098042 0.001800 NO RMS Displacement 0.032213 0.001200 NO Predicted change in Energy=-1.087214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676048 0.158804 -0.839385 2 1 0 -1.442472 0.043725 -0.093738 3 1 0 -0.394630 1.176079 -1.036723 4 6 0 0.860486 -0.421404 0.496968 5 1 0 1.444345 0.478885 0.540997 6 1 0 0.169161 -0.542773 1.311743 7 6 0 -0.597042 -0.779799 -1.850974 8 1 0 0.015761 -0.543408 -2.704391 9 6 0 1.398364 -1.548741 -0.096068 10 1 0 2.247014 -1.410707 -0.744666 11 6 0 -0.877036 -2.107424 -1.606596 12 1 0 -1.639950 -2.350157 -0.889344 13 1 0 -0.755134 -2.832959 -2.388444 14 6 0 0.651057 -2.695649 -0.256273 15 1 0 1.072096 -3.537171 -0.773164 16 1 0 -0.076097 -2.947854 0.493930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075471 0.000000 3 H 1.073772 1.808154 0.000000 4 C 2.117409 2.422580 2.545482 0.000000 5 H 2.550289 2.987636 2.521331 1.073942 0.000000 6 H 2.415356 2.217367 2.964390 1.075416 1.806635 7 C 1.382218 2.116795 2.128247 2.786694 3.387193 8 H 2.109490 3.047405 2.430262 3.313178 3.690323 9 C 2.787726 3.256732 3.394746 1.382711 2.125849 10 H 3.319131 4.018879 3.708780 2.107804 2.422348 11 C 2.400999 2.689963 3.367323 3.207277 4.085335 12 H 2.688214 2.530348 3.742578 3.448787 4.422922 13 H 3.369939 3.743451 4.246117 4.092851 4.938386 14 C 3.201426 3.451587 4.085687 2.404874 3.367879 15 H 4.089086 4.428035 4.943225 3.371352 4.241968 16 H 3.433510 3.340940 4.410350 2.694465 3.749200 6 7 8 9 10 6 H 0.000000 7 C 3.262825 0.000000 8 H 4.019063 1.076907 0.000000 9 C 2.122462 2.766335 3.118595 0.000000 10 H 3.049526 3.116187 3.093739 1.077006 0.000000 11 C 3.472660 1.378661 2.109120 2.787699 3.314819 12 H 3.374064 2.116227 3.049610 3.240819 4.001499 13 H 4.448670 2.128224 2.436421 3.397317 3.706441 14 C 2.706617 2.787706 3.320997 1.378235 2.106343 15 H 3.758796 3.398647 3.715925 2.125739 2.429628 16 H 2.552133 3.235803 4.002381 2.116519 3.048571 11 12 13 14 15 11 C 0.000000 12 H 1.074900 0.000000 13 H 1.073568 1.806460 0.000000 14 C 2.122368 2.401845 2.557808 0.000000 15 H 2.556932 2.962718 2.538467 1.073597 0.000000 16 H 2.400007 2.171710 2.963507 1.074787 1.808638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047996 1.208425 0.184429 2 1 0 -1.097183 1.270299 1.256991 3 1 0 -1.243355 2.133085 -0.325302 4 6 0 1.069352 1.195034 0.175622 5 1 0 1.277720 2.107696 -0.350668 6 1 0 1.120146 1.278343 1.246602 7 6 0 -1.382007 0.011510 -0.420848 8 1 0 -1.545091 0.018962 -1.485309 9 6 0 1.384202 -0.014484 -0.415841 10 1 0 1.548423 -0.017990 -1.480247 11 6 0 -1.072288 -1.192434 0.175222 12 1 0 -1.102688 -1.260025 1.247563 13 1 0 -1.286410 -2.112804 -0.334307 14 6 0 1.049993 -1.209750 0.183471 15 1 0 1.251946 -2.134109 -0.323860 16 1 0 1.068964 -1.273259 1.256212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573967 3.8023478 2.4075081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5606084134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602637478 A.U. after 12 cycles Convg = 0.4785D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209017 0.002167309 0.001063419 2 1 0.001093460 0.000073532 0.000291161 3 1 -0.000249460 0.000341080 -0.000177904 4 6 -0.000440522 0.002326863 0.000783721 5 1 0.000173036 0.000192967 0.000327206 6 1 -0.000043517 -0.000172485 -0.000902471 7 6 -0.000334506 0.000052816 -0.000496438 8 1 -0.000619825 -0.000334573 0.000153891 9 6 0.000405923 0.000348601 -0.000043888 10 1 -0.000083511 -0.000455156 0.000642001 11 6 -0.002874966 -0.001312465 -0.002329283 12 1 0.000109315 0.000256645 -0.000429783 13 1 0.000536449 -0.000131404 -0.000348058 14 6 0.001525915 -0.002921178 0.001808254 15 1 -0.000093815 -0.000254587 -0.000384384 16 1 0.000687007 -0.000177966 0.000042555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921178 RMS 0.000993382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003243573 RMS 0.000737035 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17012 0.00096 0.01490 0.01673 0.01963 Eigenvalues --- 0.02022 0.04013 0.04317 0.05242 0.06145 Eigenvalues --- 0.06218 0.06367 0.06495 0.06780 0.07468 Eigenvalues --- 0.07835 0.08071 0.08510 0.08632 0.08940 Eigenvalues --- 0.09759 0.10387 0.14200 0.14847 0.15009 Eigenvalues --- 0.16043 0.19203 0.23957 0.34348 0.34358 Eigenvalues --- 0.34434 0.34441 0.34449 0.34475 0.34540 Eigenvalues --- 0.34571 0.34600 0.35715 0.38572 0.40435 Eigenvalues --- 0.41677 0.483941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 D12 1 0.59336 -0.58392 0.16955 0.16477 -0.15101 D13 R7 R4 D19 D18 1 -0.14957 -0.14840 -0.14702 0.12527 0.11914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00672 -0.00567 -0.00238 -0.17012 2 R2 -0.00796 -0.00458 -0.00043 0.00096 3 R3 0.34545 0.59336 0.00148 0.01490 4 R4 -0.03504 -0.14702 0.00116 0.01673 5 R5 -0.00774 -0.00316 0.00016 0.01963 6 R6 -0.00692 -0.00362 0.00002 0.02022 7 R7 -0.06370 -0.14840 0.00139 0.04013 8 R8 -0.00377 0.01274 -0.00071 0.04317 9 R9 0.02079 0.16477 0.00034 0.05242 10 R10 -0.00375 0.01223 -0.00067 0.06145 11 R11 0.03956 0.16955 0.00107 0.06218 12 R12 -0.00219 -0.00093 0.00044 0.06367 13 R13 -0.00211 -0.00017 0.00020 0.06495 14 R14 -0.51512 -0.58392 -0.00007 0.06780 15 R15 -0.00191 -0.00269 -0.00056 0.07468 16 R16 -0.00241 -0.00511 -0.00043 0.07835 17 A1 0.01803 0.01013 0.00038 0.08071 18 A2 -0.06160 -0.02399 0.00070 0.08510 19 A3 0.02325 0.03420 0.00000 0.08632 20 A4 -0.03847 -0.04975 -0.00019 0.08940 21 A5 0.01718 0.04727 -0.00050 0.09759 22 A6 -0.01130 -0.09679 0.00102 0.10387 23 A7 -0.05006 -0.01846 -0.00206 0.14200 24 A8 0.01957 -0.07055 0.00005 0.14847 25 A9 0.00320 -0.09164 0.00056 0.15009 26 A10 -0.13004 0.00065 -0.00048 0.16043 27 A11 0.07903 0.05360 -0.00025 0.19203 28 A12 0.05946 0.04092 0.00196 0.23957 29 A13 -0.01810 0.01012 -0.00034 0.34348 30 A14 -0.01598 -0.02698 0.00005 0.34358 31 A15 -0.00269 0.01604 -0.00023 0.34434 32 A16 0.00693 0.00545 -0.00027 0.34441 33 A17 -0.01875 -0.02359 -0.00024 0.34449 34 A18 -0.02664 0.01472 0.00032 0.34475 35 A19 0.04223 -0.01443 -0.00029 0.34540 36 A20 0.02650 -0.01904 0.00064 0.34571 37 A21 0.15891 0.10192 0.00007 0.34600 38 A22 -0.14269 -0.01778 -0.00117 0.35715 39 A23 -0.00796 0.01333 0.00000 0.38572 40 A24 -0.02525 -0.02017 0.00029 0.40435 41 A25 0.15806 0.11579 0.00016 0.41677 42 A26 -0.05206 -0.02268 0.00453 0.48394 43 A27 0.00257 -0.01798 0.000001000.00000 44 A28 0.02649 -0.02772 0.000001000.00000 45 A29 -0.06859 -0.00654 0.000001000.00000 46 A30 -0.01354 -0.00346 0.000001000.00000 47 D1 0.06062 0.02154 0.000001000.00000 48 D2 -0.07548 0.00303 0.000001000.00000 49 D3 -0.00665 0.00669 0.000001000.00000 50 D4 0.05913 0.01908 0.000001000.00000 51 D5 -0.07696 0.00056 0.000001000.00000 52 D6 -0.00813 0.00422 0.000001000.00000 53 D7 0.05746 0.01227 0.000001000.00000 54 D8 -0.07863 -0.00625 0.000001000.00000 55 D9 -0.00980 -0.00258 0.000001000.00000 56 D10 -0.00556 0.03052 0.000001000.00000 57 D11 -0.11162 0.03196 0.000001000.00000 58 D12 -0.12504 -0.15101 0.000001000.00000 59 D13 -0.23110 -0.14957 0.000001000.00000 60 D14 -0.07743 -0.04383 0.000001000.00000 61 D15 -0.18349 -0.04239 0.000001000.00000 62 D16 0.08558 0.05802 0.000001000.00000 63 D17 0.20010 0.06415 0.000001000.00000 64 D18 0.10787 0.11914 0.000001000.00000 65 D19 0.22240 0.12527 0.000001000.00000 66 D20 0.13163 -0.06751 0.000001000.00000 67 D21 0.24615 -0.06138 0.000001000.00000 68 D22 0.20936 0.00781 0.000001000.00000 69 D23 0.01586 -0.10192 0.000001000.00000 70 D24 0.11060 -0.06366 0.000001000.00000 71 D25 0.09973 0.00795 0.000001000.00000 72 D26 -0.09377 -0.10177 0.000001000.00000 73 D27 0.00098 -0.06351 0.000001000.00000 74 D28 -0.10646 0.03769 0.000001000.00000 75 D29 0.01333 0.07408 0.000001000.00000 76 D30 -0.11972 -0.01737 0.000001000.00000 77 D31 0.00108 0.04585 0.000001000.00000 78 D32 0.12087 0.08225 0.000001000.00000 79 D33 -0.01218 -0.00920 0.000001000.00000 80 D34 -0.00994 0.00988 0.000001000.00000 81 D35 -0.02767 -0.00006 0.000001000.00000 82 D36 -0.00122 0.00827 0.000001000.00000 83 D37 -0.07800 0.00411 0.000001000.00000 84 D38 -0.09572 -0.00583 0.000001000.00000 85 D39 -0.06928 0.00250 0.000001000.00000 86 D40 0.07333 0.02171 0.000001000.00000 87 D41 0.05561 0.01177 0.000001000.00000 88 D42 0.08205 0.02010 0.000001000.00000 RFO step: Lambda0=3.327944861D-05 Lambda=-5.59959639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03731341 RMS(Int)= 0.00068447 Iteration 2 RMS(Cart)= 0.00076176 RMS(Int)= 0.00017735 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00017735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03235 -0.00059 0.00000 -0.00375 -0.00375 2.02860 R2 2.02914 0.00029 0.00000 0.00061 0.00061 2.02975 R3 4.00132 0.00004 0.00000 0.09540 0.09536 4.09668 R4 2.61201 0.00253 0.00000 0.00455 0.00457 2.61659 R5 2.02946 0.00027 0.00000 0.00079 0.00079 2.03025 R6 2.03224 -0.00064 0.00000 -0.00459 -0.00459 2.02765 R7 2.61295 0.00217 0.00000 0.00357 0.00354 2.61648 R8 2.03506 -0.00055 0.00000 -0.00013 -0.00013 2.03493 R9 2.60529 0.00189 0.00000 0.01244 0.01237 2.61766 R10 2.03525 -0.00051 0.00000 0.00046 0.00046 2.03570 R11 2.60449 0.00214 0.00000 0.01227 0.01237 2.61685 R12 2.03127 -0.00042 0.00000 -0.00333 -0.00333 2.02793 R13 2.02875 0.00040 0.00000 0.00131 0.00131 2.03006 R14 4.01070 0.00324 0.00000 0.07810 0.07814 4.08883 R15 2.02880 0.00035 0.00000 0.00102 0.00102 2.02982 R16 2.03105 -0.00039 0.00000 -0.00297 -0.00297 2.02808 A1 1.99936 -0.00007 0.00000 0.00447 0.00403 2.00338 A2 1.62106 -0.00079 0.00000 -0.03203 -0.03203 1.58904 A3 2.06631 0.00027 0.00000 0.00540 0.00482 2.07113 A4 1.75728 0.00041 0.00000 -0.00354 -0.00320 1.75408 A5 2.08730 0.00000 0.00000 0.01542 0.01521 2.10251 A6 1.80734 -0.00001 0.00000 -0.01337 -0.01366 1.79368 A7 1.76265 0.00021 0.00000 0.00341 0.00357 1.76622 A8 1.61341 -0.00047 0.00000 -0.03351 -0.03322 1.58019 A9 1.80802 0.00015 0.00000 -0.00913 -0.00948 1.79854 A10 1.99658 0.00010 0.00000 0.00727 0.00701 2.00359 A11 2.08240 -0.00001 0.00000 -0.00042 -0.00047 2.08193 A12 2.07487 -0.00004 0.00000 0.01394 0.01348 2.08835 A13 2.05267 -0.00073 0.00000 0.00275 0.00264 2.05531 A14 2.10899 0.00178 0.00000 0.01462 0.01410 2.12309 A15 2.05717 -0.00101 0.00000 -0.00363 -0.00383 2.05334 A16 2.04915 -0.00078 0.00000 -0.00073 -0.00106 2.04809 A17 2.11460 0.00177 0.00000 0.02093 0.02055 2.13514 A18 2.05319 -0.00091 0.00000 -0.00480 -0.00510 2.04810 A19 2.07132 -0.00005 0.00000 0.00373 0.00366 2.07498 A20 2.09283 -0.00003 0.00000 -0.00290 -0.00278 2.09005 A21 1.80642 -0.00039 0.00000 -0.00391 -0.00427 1.80215 A22 1.99757 0.00013 0.00000 0.00390 0.00387 2.00143 A23 1.59469 -0.00011 0.00000 -0.00783 -0.00768 1.58700 A24 1.76633 0.00041 0.00000 0.00298 0.00311 1.76944 A25 1.80669 -0.00068 0.00000 -0.01310 -0.01323 1.79346 A26 2.08931 0.00016 0.00000 0.00041 0.00026 2.08957 A27 2.07257 0.00000 0.00000 0.00556 0.00563 2.07820 A28 1.76531 0.00041 0.00000 -0.00597 -0.00586 1.75945 A29 1.59281 0.00022 0.00000 0.00720 0.00717 1.59998 A30 2.00144 -0.00012 0.00000 0.00072 0.00070 2.00215 D1 -2.03522 0.00022 0.00000 -0.06229 -0.06225 -2.09747 D2 -0.02057 0.00025 0.00000 -0.06223 -0.06225 -0.08282 D3 2.08272 0.00009 0.00000 -0.05964 -0.05947 2.02325 D4 -0.01669 0.00002 0.00000 -0.06569 -0.06570 -0.08238 D5 1.99796 0.00005 0.00000 -0.06563 -0.06569 1.93227 D6 -2.18194 -0.00011 0.00000 -0.06304 -0.06291 -2.24485 D7 2.15144 0.00019 0.00000 -0.05545 -0.05562 2.09582 D8 -2.11710 0.00021 0.00000 -0.05538 -0.05562 -2.17272 D9 -0.01382 0.00006 0.00000 -0.05279 -0.05283 -0.06665 D10 2.90640 0.00054 0.00000 0.03979 0.03990 2.94630 D11 -0.62087 0.00041 0.00000 0.07833 0.07845 -0.54242 D12 0.31922 0.00019 0.00000 -0.01083 -0.01105 0.30817 D13 3.07514 0.00005 0.00000 0.02771 0.02749 3.10264 D14 -1.61581 -0.00031 0.00000 -0.00439 -0.00453 -1.62034 D15 1.14012 -0.00045 0.00000 0.03415 0.03401 1.17412 D16 1.62695 0.00022 0.00000 0.05730 0.05736 1.68431 D17 -1.12266 0.00023 0.00000 0.01502 0.01505 -1.10761 D18 -0.31290 -0.00013 0.00000 0.05962 0.05973 -0.25317 D19 -3.06251 -0.00012 0.00000 0.01734 0.01742 -3.04509 D20 -2.90098 -0.00027 0.00000 0.01662 0.01643 -2.88455 D21 0.63260 -0.00026 0.00000 -0.02566 -0.02588 0.60672 D22 0.60042 0.00035 0.00000 0.00096 0.00095 0.60137 D23 -3.07871 0.00050 0.00000 0.01179 0.01190 -3.06681 D24 -1.13038 0.00072 0.00000 0.01133 0.01141 -1.11897 D25 -2.92780 0.00027 0.00000 0.04097 0.04083 -2.88697 D26 -0.32375 0.00042 0.00000 0.05180 0.05178 -0.27197 D27 1.62458 0.00065 0.00000 0.05134 0.05128 1.67587 D28 1.13121 -0.00056 0.00000 0.03310 0.03289 1.16410 D29 3.07675 -0.00046 0.00000 0.01658 0.01645 3.09320 D30 -0.59794 -0.00042 0.00000 0.03050 0.03043 -0.56751 D31 -1.61753 -0.00058 0.00000 -0.01017 -0.01029 -1.62782 D32 0.32801 -0.00048 0.00000 -0.02669 -0.02673 0.30129 D33 2.93651 -0.00044 0.00000 -0.01277 -0.01275 2.92376 D34 -0.00498 -0.00004 0.00000 -0.04623 -0.04627 -0.05125 D35 -2.17846 -0.00012 0.00000 -0.03883 -0.03891 -2.21737 D36 2.08952 -0.00009 0.00000 -0.04050 -0.04055 2.04897 D37 -2.09868 0.00011 0.00000 -0.04719 -0.04720 -2.14587 D38 2.01102 0.00003 0.00000 -0.03979 -0.03984 1.97119 D39 -0.00418 0.00006 0.00000 -0.04146 -0.04148 -0.04566 D40 2.17273 -0.00005 0.00000 -0.04974 -0.04976 2.12297 D41 -0.00076 -0.00013 0.00000 -0.04234 -0.04240 -0.04315 D42 -2.01596 -0.00010 0.00000 -0.04402 -0.04404 -2.06000 Item Value Threshold Converged? Maximum Force 0.003244 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.115782 0.001800 NO RMS Displacement 0.037367 0.001200 NO Predicted change in Energy=-2.911234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707603 0.164352 -0.838015 2 1 0 -1.435690 0.006303 -0.065172 3 1 0 -0.455899 1.193272 -1.015921 4 6 0 0.897324 -0.409060 0.501785 5 1 0 1.494590 0.483972 0.506090 6 1 0 0.202707 -0.489811 1.315597 7 6 0 -0.605394 -0.769396 -1.855310 8 1 0 -0.008627 -0.512317 -2.714006 9 6 0 1.400157 -1.557337 -0.086168 10 1 0 2.262922 -1.450508 -0.722316 11 6 0 -0.879828 -2.110184 -1.641367 12 1 0 -1.653415 -2.376646 -0.946974 13 1 0 -0.724513 -2.819102 -2.433421 14 6 0 0.644428 -2.709107 -0.227293 15 1 0 1.061773 -3.561666 -0.730018 16 1 0 -0.093056 -2.943315 0.516380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073488 0.000000 3 H 1.074096 1.809091 0.000000 4 C 2.167869 2.436580 2.588844 0.000000 5 H 2.599698 3.023417 2.573719 1.074361 0.000000 6 H 2.427887 2.199317 2.950001 1.072988 1.809010 7 C 1.384637 2.120305 2.139858 2.818493 3.399570 8 H 2.113242 3.053162 2.447975 3.342563 3.690701 9 C 2.823497 3.238431 3.446046 1.384583 2.127588 10 H 3.383072 4.029127 3.803652 2.109004 2.416926 11 C 2.418377 2.696829 3.388764 3.262698 4.120568 12 H 2.713503 2.550181 3.766048 3.532219 4.494938 13 H 3.383283 3.754635 4.263873 4.129661 4.947266 14 C 3.233842 3.424416 4.130523 2.426052 3.384727 15 H 4.126204 4.405648 4.999450 3.388703 4.252350 16 H 3.445235 3.292584 4.426167 2.720940 3.777171 6 7 8 9 10 6 H 0.000000 7 C 3.284181 0.000000 8 H 4.035204 1.076838 0.000000 9 C 2.130362 2.788001 3.159473 0.000000 10 H 3.052951 3.158295 3.163379 1.077247 0.000000 11 C 3.541345 1.385207 2.112517 2.814714 3.340166 12 H 3.482034 2.122892 3.050156 3.276668 4.030620 13 H 4.510040 2.133002 2.431559 3.408206 3.704821 14 C 2.738777 2.823999 3.381732 1.384780 2.109180 15 H 3.789304 3.441293 3.792162 2.132224 2.428951 16 H 2.597287 3.257810 4.043794 2.124543 3.051798 11 12 13 14 15 11 C 0.000000 12 H 1.073135 0.000000 13 H 1.074261 1.807803 0.000000 14 C 2.163717 2.430752 2.598673 0.000000 15 H 2.589820 2.970452 2.577557 1.074135 0.000000 16 H 2.443151 2.212971 3.019187 1.073213 1.808174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048593 1.229993 0.208004 2 1 0 -1.039123 1.261046 1.281001 3 1 0 -1.239893 2.173606 -0.268107 4 6 0 1.118152 1.190484 0.150469 5 1 0 1.328232 2.082098 -0.410906 6 1 0 1.158699 1.309586 1.216055 7 6 0 -1.393088 0.044593 -0.419189 8 1 0 -1.577697 0.073480 -1.479691 9 6 0 1.393479 -0.044489 -0.411766 10 1 0 1.582206 -0.074582 -1.471925 11 6 0 -1.116535 -1.186777 0.151814 12 1 0 -1.163094 -1.285375 1.219396 13 1 0 -1.334501 -2.087426 -0.391656 14 6 0 1.045978 -1.233846 0.206529 15 1 0 1.239719 -2.167550 -0.287867 16 1 0 1.049086 -1.284635 1.278534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5050289 3.7058299 2.3527966 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8899145239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602451365 A.U. after 12 cycles Convg = 0.5782D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002083340 -0.004152880 -0.003048019 2 1 -0.000642282 0.000162866 0.000113111 3 1 0.000466891 -0.000735621 -0.000742428 4 6 0.000801018 -0.002914481 -0.003812292 5 1 -0.000112806 -0.000365443 0.000567763 6 1 -0.000604730 -0.000778768 0.000118503 7 6 -0.002273658 0.001051372 0.002997822 8 1 0.000097048 0.000021828 0.000846573 9 6 -0.001800417 0.000040543 0.002513476 10 1 -0.001128837 0.000123624 -0.000259125 11 6 0.002860523 0.002464961 0.001306579 12 1 -0.000203176 -0.000187961 0.000801649 13 1 0.000094155 0.000487511 0.000076068 14 6 0.001039427 0.004157350 -0.001834019 15 1 -0.000013142 0.000419441 -0.000134217 16 1 -0.000663356 0.000205658 0.000488556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157350 RMS 0.001608891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006252389 RMS 0.001132182 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17090 0.00176 0.01614 0.01849 0.01903 Eigenvalues --- 0.01988 0.04000 0.04258 0.05230 0.06141 Eigenvalues --- 0.06254 0.06395 0.06479 0.06778 0.07549 Eigenvalues --- 0.07817 0.08057 0.08482 0.08654 0.08926 Eigenvalues --- 0.09689 0.10460 0.14269 0.15090 0.15212 Eigenvalues --- 0.15903 0.19197 0.23940 0.34351 0.34359 Eigenvalues --- 0.34434 0.34442 0.34453 0.34477 0.34541 Eigenvalues --- 0.34575 0.34600 0.35710 0.38642 0.40502 Eigenvalues --- 0.41754 0.489041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 D12 1 0.59749 -0.58016 0.16716 0.16256 -0.15336 R7 R4 D13 D19 D18 1 -0.15113 -0.15059 -0.14770 0.12666 0.12384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00725 -0.00540 0.00115 -0.17090 2 R2 -0.00792 -0.00487 0.00067 0.00176 3 R3 0.35898 0.59749 0.00064 0.01614 4 R4 -0.03362 -0.15059 -0.00142 0.01849 5 R5 -0.00767 -0.00335 0.00032 0.01903 6 R6 -0.00756 -0.00338 0.00026 0.01988 7 R7 -0.06307 -0.15113 -0.00007 0.04000 8 R8 -0.00381 0.01222 -0.00015 0.04258 9 R9 0.02311 0.16256 -0.00028 0.05230 10 R10 -0.00370 0.01167 0.00049 0.06141 11 R11 0.04129 0.16716 -0.00102 0.06254 12 R12 -0.00265 -0.00048 0.00010 0.06395 13 R13 -0.00196 -0.00037 -0.00021 0.06479 14 R14 -0.50749 -0.58016 -0.00054 0.06778 15 R15 -0.00179 -0.00281 0.00111 0.07549 16 R16 -0.00283 -0.00461 0.00021 0.07817 17 A1 0.01609 0.00757 0.00004 0.08057 18 A2 -0.06548 -0.02608 -0.00046 0.08482 19 A3 0.02125 0.03019 0.00020 0.08654 20 A4 -0.03875 -0.04794 0.00027 0.08926 21 A5 0.01845 0.04598 -0.00026 0.09689 22 A6 -0.01311 -0.09759 -0.00176 0.10460 23 A7 -0.04716 -0.01747 -0.00120 0.14269 24 A8 0.01766 -0.07305 -0.00020 0.15090 25 A9 -0.00013 -0.09182 -0.00005 0.15212 26 A10 -0.13007 -0.00131 0.00072 0.15903 27 A11 0.07799 0.05123 -0.00003 0.19197 28 A12 0.06091 0.03884 0.00027 0.23940 29 A13 -0.01389 0.01173 0.00058 0.34351 30 A14 -0.01522 -0.02923 -0.00023 0.34359 31 A15 -0.00200 0.01805 0.00017 0.34434 32 A16 0.00576 0.00446 0.00014 0.34442 33 A17 -0.01237 -0.01971 0.00070 0.34453 34 A18 -0.02541 0.01348 -0.00053 0.34477 35 A19 0.04273 -0.01456 0.00026 0.34541 36 A20 0.02744 -0.01792 -0.00060 0.34575 37 A21 0.15703 0.10157 0.00005 0.34600 38 A22 -0.14214 -0.01736 -0.00101 0.35710 39 A23 -0.00880 0.01182 -0.00025 0.38642 40 A24 -0.02325 -0.01921 -0.00058 0.40502 41 A25 0.15538 0.11538 -0.00237 0.41754 42 A26 -0.05117 -0.02346 -0.00955 0.48904 43 A27 0.00428 -0.01610 0.000001000.00000 44 A28 0.02796 -0.02730 0.000001000.00000 45 A29 -0.06919 -0.00766 0.000001000.00000 46 A30 -0.01336 -0.00277 0.000001000.00000 47 D1 0.05177 0.01762 0.000001000.00000 48 D2 -0.08250 -0.00188 0.000001000.00000 49 D3 -0.01449 0.00469 0.000001000.00000 50 D4 0.05001 0.01458 0.000001000.00000 51 D5 -0.08426 -0.00492 0.000001000.00000 52 D6 -0.01625 0.00166 0.000001000.00000 53 D7 0.04950 0.00811 0.000001000.00000 54 D8 -0.08477 -0.01140 0.000001000.00000 55 D9 -0.01676 -0.00482 0.000001000.00000 56 D10 0.00082 0.03346 0.000001000.00000 57 D11 -0.10094 0.03913 0.000001000.00000 58 D12 -0.12683 -0.15336 0.000001000.00000 59 D13 -0.22859 -0.14770 0.000001000.00000 60 D14 -0.07761 -0.04518 0.000001000.00000 61 D15 -0.17938 -0.03951 0.000001000.00000 62 D16 0.09328 0.06264 0.000001000.00000 63 D17 0.20240 0.06547 0.000001000.00000 64 D18 0.11554 0.12384 0.000001000.00000 65 D19 0.22466 0.12666 0.000001000.00000 66 D20 0.13356 -0.06813 0.000001000.00000 67 D21 0.24267 -0.06531 0.000001000.00000 68 D22 0.20920 0.00764 0.000001000.00000 69 D23 0.01737 -0.10133 0.000001000.00000 70 D24 0.11272 -0.06198 0.000001000.00000 71 D25 0.10529 0.01212 0.000001000.00000 72 D26 -0.08653 -0.09686 0.000001000.00000 73 D27 0.00881 -0.05751 0.000001000.00000 74 D28 -0.10484 0.03781 0.000001000.00000 75 D29 0.01438 0.07344 0.000001000.00000 76 D30 -0.11723 -0.01718 0.000001000.00000 77 D31 -0.00160 0.04233 0.000001000.00000 78 D32 0.11762 0.07797 0.000001000.00000 79 D33 -0.01399 -0.01265 0.000001000.00000 80 D34 -0.01906 0.00396 0.000001000.00000 81 D35 -0.03396 -0.00366 0.000001000.00000 82 D36 -0.00810 0.00429 0.000001000.00000 83 D37 -0.08529 0.00004 0.000001000.00000 84 D38 -0.10019 -0.00758 0.000001000.00000 85 D39 -0.07433 0.00037 0.000001000.00000 86 D40 0.06527 0.01732 0.000001000.00000 87 D41 0.05037 0.00970 0.000001000.00000 88 D42 0.07622 0.01765 0.000001000.00000 RFO step: Lambda0=7.720563382D-06 Lambda=-6.28327748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03707499 RMS(Int)= 0.00058052 Iteration 2 RMS(Cart)= 0.00073332 RMS(Int)= 0.00016101 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 0.00049 0.00000 0.00136 0.00136 2.02996 R2 2.02975 -0.00047 0.00000 -0.00019 -0.00019 2.02956 R3 4.09668 -0.00107 0.00000 -0.05038 -0.05041 4.04627 R4 2.61659 -0.00625 0.00000 -0.00438 -0.00436 2.61223 R5 2.03025 -0.00036 0.00000 -0.00053 -0.00053 2.02972 R6 2.02765 0.00054 0.00000 0.00210 0.00210 2.02975 R7 2.61648 -0.00497 0.00000 -0.00476 -0.00479 2.61169 R8 2.03493 -0.00062 0.00000 -0.00078 -0.00078 2.03415 R9 2.61766 -0.00352 0.00000 -0.00559 -0.00564 2.61202 R10 2.03570 -0.00074 0.00000 -0.00121 -0.00121 2.03449 R11 2.61685 -0.00448 0.00000 -0.00464 -0.00459 2.61227 R12 2.02793 0.00071 0.00000 0.00198 0.00198 2.02992 R13 2.03006 -0.00036 0.00000 -0.00048 -0.00048 2.02958 R14 4.08883 -0.00247 0.00000 -0.04402 -0.04400 4.04483 R15 2.02982 -0.00028 0.00000 -0.00007 -0.00007 2.02975 R16 2.02808 0.00075 0.00000 0.00169 0.00169 2.02976 A1 2.00338 0.00031 0.00000 -0.00203 -0.00218 2.00121 A2 1.58904 0.00000 0.00000 0.00554 0.00562 1.59466 A3 2.07113 -0.00013 0.00000 0.00111 0.00105 2.07218 A4 1.75408 0.00005 0.00000 0.00962 0.00998 1.76406 A5 2.10251 -0.00037 0.00000 -0.01130 -0.01135 2.09115 A6 1.79368 0.00040 0.00000 0.01061 0.01007 1.80375 A7 1.76622 0.00015 0.00000 -0.00285 -0.00260 1.76361 A8 1.58019 -0.00002 0.00000 0.01613 0.01638 1.59657 A9 1.79854 0.00010 0.00000 0.00484 0.00425 1.80279 A10 2.00359 0.00016 0.00000 -0.00177 -0.00186 2.00172 A11 2.08193 -0.00007 0.00000 0.00440 0.00450 2.08643 A12 2.08835 -0.00020 0.00000 -0.01179 -0.01187 2.07648 A13 2.05531 0.00014 0.00000 -0.00280 -0.00274 2.05258 A14 2.12309 -0.00078 0.00000 -0.00289 -0.00329 2.11980 A15 2.05334 0.00051 0.00000 -0.00127 -0.00124 2.05210 A16 2.04809 0.00033 0.00000 0.00104 0.00102 2.04911 A17 2.13514 -0.00081 0.00000 -0.00931 -0.00963 2.12551 A18 2.04810 0.00032 0.00000 0.00115 0.00118 2.04927 A19 2.07498 0.00011 0.00000 -0.00317 -0.00321 2.07178 A20 2.09005 -0.00025 0.00000 0.00028 0.00040 2.09045 A21 1.80215 0.00027 0.00000 0.00251 0.00198 1.80413 A22 2.00143 0.00018 0.00000 -0.00026 -0.00029 2.00115 A23 1.58700 -0.00023 0.00000 0.01032 0.01047 1.59747 A24 1.76944 -0.00013 0.00000 -0.00639 -0.00614 1.76330 A25 1.79346 0.00049 0.00000 0.00989 0.00949 1.80295 A26 2.08957 -0.00013 0.00000 -0.00351 -0.00354 2.08603 A27 2.07820 -0.00010 0.00000 -0.00201 -0.00197 2.07623 A28 1.75945 -0.00018 0.00000 0.00480 0.00507 1.76452 A29 1.59998 -0.00036 0.00000 -0.00171 -0.00167 1.59831 A30 2.00215 0.00025 0.00000 -0.00114 -0.00119 2.00096 D1 -2.09747 0.00009 0.00000 0.07036 0.07033 -2.02714 D2 -0.08282 0.00027 0.00000 0.07185 0.07183 -0.01099 D3 2.02325 0.00007 0.00000 0.06478 0.06478 2.08803 D4 -0.08238 0.00041 0.00000 0.07051 0.07048 -0.01190 D5 1.93227 0.00059 0.00000 0.07201 0.07198 2.00425 D6 -2.24485 0.00039 0.00000 0.06494 0.06493 -2.17992 D7 2.09582 0.00017 0.00000 0.06611 0.06608 2.16190 D8 -2.17272 0.00035 0.00000 0.06760 0.06758 -2.10514 D9 -0.06665 0.00015 0.00000 0.06053 0.06053 -0.00612 D10 2.94630 -0.00025 0.00000 -0.02757 -0.02745 2.91885 D11 -0.54242 -0.00059 0.00000 -0.05053 -0.05053 -0.59295 D12 0.30817 0.00011 0.00000 -0.00012 -0.00025 0.30792 D13 3.10264 -0.00024 0.00000 -0.02307 -0.02332 3.07931 D14 -1.62034 -0.00006 0.00000 -0.01447 -0.01453 -1.63487 D15 1.17412 -0.00041 0.00000 -0.03742 -0.03760 1.13652 D16 1.68431 -0.00035 0.00000 -0.04447 -0.04445 1.63986 D17 -1.10761 0.00008 0.00000 -0.02163 -0.02150 -1.12910 D18 -0.25317 -0.00056 0.00000 -0.04632 -0.04627 -0.29945 D19 -3.04509 -0.00013 0.00000 -0.02348 -0.02332 -3.06841 D20 -2.88455 -0.00037 0.00000 -0.02601 -0.02620 -2.91075 D21 0.60672 0.00006 0.00000 -0.00316 -0.00324 0.60348 D22 0.60137 -0.00007 0.00000 -0.00264 -0.00265 0.59873 D23 -3.06681 0.00009 0.00000 -0.00930 -0.00914 -3.07595 D24 -1.11897 0.00001 0.00000 -0.01535 -0.01520 -1.13417 D25 -2.88697 -0.00048 0.00000 -0.02586 -0.02600 -2.91297 D26 -0.27197 -0.00032 0.00000 -0.03252 -0.03249 -0.30446 D27 1.67587 -0.00041 0.00000 -0.03857 -0.03855 1.63731 D28 1.16410 -0.00035 0.00000 -0.03214 -0.03238 1.13172 D29 3.09320 -0.00029 0.00000 -0.02093 -0.02112 3.07208 D30 -0.56751 -0.00018 0.00000 -0.03540 -0.03544 -0.60295 D31 -1.62782 0.00008 0.00000 -0.00927 -0.00939 -1.63721 D32 0.30129 0.00013 0.00000 0.00194 0.00186 0.30315 D33 2.92376 0.00025 0.00000 -0.01253 -0.01246 2.91131 D34 -0.05125 0.00013 0.00000 0.05247 0.05244 0.00119 D35 -2.21737 0.00016 0.00000 0.05058 0.05054 -2.16683 D36 2.04897 0.00000 0.00000 0.05155 0.05151 2.10048 D37 -2.14587 0.00004 0.00000 0.05248 0.05247 -2.09341 D38 1.97119 0.00006 0.00000 0.05059 0.05056 2.02175 D39 -0.04566 -0.00009 0.00000 0.05155 0.05153 0.00587 D40 2.12297 -0.00009 0.00000 0.05109 0.05108 2.17405 D41 -0.04315 -0.00006 0.00000 0.04920 0.04918 0.00602 D42 -2.06000 -0.00021 0.00000 0.05016 0.05015 -2.00985 Item Value Threshold Converged? Maximum Force 0.006252 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.105411 0.001800 NO RMS Displacement 0.037020 0.001200 NO Predicted change in Energy=-3.389595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680589 0.169777 -0.849511 2 1 0 -1.428096 0.055124 -0.086616 3 1 0 -0.400117 1.186357 -1.052898 4 6 0 0.867570 -0.420474 0.506780 5 1 0 1.453041 0.478731 0.554747 6 1 0 0.160273 -0.538534 1.306455 7 6 0 -0.604378 -0.778080 -1.852807 8 1 0 -0.002375 -0.545249 -2.714245 9 6 0 1.398899 -1.548633 -0.089042 10 1 0 2.255450 -1.415118 -0.727456 11 6 0 -0.886902 -2.109241 -1.610456 12 1 0 -1.649914 -2.352680 -0.894618 13 1 0 -0.760754 -2.832514 -2.394328 14 6 0 0.657135 -2.703612 -0.252469 15 1 0 1.084702 -3.537343 -0.777599 16 1 0 -0.064068 -2.969061 0.497934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074206 0.000000 3 H 1.073995 1.808349 0.000000 4 C 2.141195 2.418345 2.573234 0.000000 5 H 2.572891 2.981902 2.553322 1.074079 0.000000 6 H 2.420112 2.194537 2.975875 1.074098 1.808629 7 C 1.382332 2.119474 2.130865 2.803954 3.407178 8 H 2.109140 3.049190 2.432433 3.338768 3.721973 9 C 2.802770 3.250223 3.412572 1.382048 2.127816 10 H 3.338729 4.017561 3.731705 2.106861 2.423751 11 C 2.411539 2.701750 3.377690 3.226885 4.106219 12 H 2.702667 2.549429 3.756571 3.469158 4.443633 13 H 3.377372 3.756240 4.252155 4.109234 4.956034 14 C 3.225264 3.462127 4.109784 2.415256 3.378220 15 H 4.106600 4.438179 4.959215 3.378113 4.247313 16 H 3.471024 3.368675 4.448090 2.713544 3.767242 6 7 8 9 10 6 H 0.000000 7 C 3.259296 0.000000 8 H 4.023995 1.076427 0.000000 9 C 2.121770 2.778082 3.140389 0.000000 10 H 3.048764 3.138607 3.130779 1.076605 0.000000 11 C 3.474488 1.382224 2.108746 2.802476 3.337046 12 H 3.378258 2.119112 3.048317 3.254337 4.019806 13 H 4.450442 2.130352 2.430857 3.409809 3.726253 14 C 2.713794 2.803600 3.339735 1.382353 2.107236 15 H 3.767056 3.409193 3.726253 2.127862 2.424254 16 H 2.571283 3.258575 4.024520 2.121893 3.049013 11 12 13 14 15 11 C 0.000000 12 H 1.074185 0.000000 13 H 1.074009 1.808309 0.000000 14 C 2.140434 2.420327 2.571884 0.000000 15 H 2.573004 2.982490 2.552705 1.074096 0.000000 16 H 2.421085 2.198644 2.978119 1.074104 1.808204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068045 1.207557 0.180401 2 1 0 -1.092036 1.275002 1.252219 3 1 0 -1.274346 2.128997 -0.331315 4 6 0 1.073147 1.205859 0.177233 5 1 0 1.278920 2.120964 -0.346109 6 1 0 1.102475 1.285024 1.248009 7 6 0 -1.389005 0.002939 -0.416862 8 1 0 -1.565148 0.004028 -1.478779 9 6 0 1.389069 -0.002927 -0.413604 10 1 0 1.565619 -0.004253 -1.475633 11 6 0 -1.072892 -1.203976 0.178091 12 1 0 -1.102508 -1.274405 1.249555 13 1 0 -1.280318 -2.123149 -0.337264 14 6 0 1.067535 -1.209389 0.179662 15 1 0 1.272382 -2.126341 -0.340838 16 1 0 1.096103 -1.286250 1.250632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5312705 3.7573742 2.3796413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7653992271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602790704 A.U. after 12 cycles Convg = 0.5141D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105405 -0.000627678 -0.000789036 2 1 -0.000067654 0.000064673 0.000013891 3 1 0.000200857 -0.000170881 -0.000133332 4 6 0.000587384 -0.000503688 -0.000550542 5 1 -0.000056458 -0.000075305 0.000105666 6 1 -0.000181061 -0.000109814 -0.000066740 7 6 -0.000694636 0.000204913 0.000819169 8 1 -0.000067691 0.000025889 0.000145889 9 6 -0.000447594 -0.000072718 0.000590953 10 1 -0.000226596 -0.000009585 0.000006805 11 6 0.000413737 0.000414811 -0.000046406 12 1 0.000051429 -0.000157331 0.000140177 13 1 0.000104336 0.000188379 -0.000047433 14 6 0.000578955 0.000597411 -0.000257038 15 1 -0.000100023 0.000037759 0.000021559 16 1 -0.000200390 0.000193165 0.000046419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819169 RMS 0.000329591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001170230 RMS 0.000211264 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16864 0.00342 0.01507 0.01792 0.01946 Eigenvalues --- 0.02015 0.03927 0.04243 0.05247 0.06162 Eigenvalues --- 0.06248 0.06398 0.06468 0.06778 0.07529 Eigenvalues --- 0.07830 0.08060 0.08494 0.08663 0.08912 Eigenvalues --- 0.09730 0.10532 0.14168 0.14967 0.15092 Eigenvalues --- 0.15986 0.19225 0.23900 0.34354 0.34360 Eigenvalues --- 0.34434 0.34442 0.34457 0.34481 0.34541 Eigenvalues --- 0.34580 0.34600 0.35708 0.38612 0.40478 Eigenvalues --- 0.41774 0.497481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R4 1 0.60134 -0.57558 0.16486 0.16102 -0.15338 R7 D12 D13 D19 D18 1 -0.15337 -0.15206 -0.14372 0.12456 0.12444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00709 -0.00536 0.00027 -0.16864 2 R2 -0.00796 -0.00523 0.00006 0.00342 3 R3 0.35278 0.60134 0.00018 0.01507 4 R4 -0.03565 -0.15338 -0.00010 0.01792 5 R5 -0.00776 -0.00386 0.00003 0.01946 6 R6 -0.00730 -0.00326 0.00003 0.02015 7 R7 -0.06344 -0.15337 0.00004 0.03927 8 R8 -0.00393 0.01226 -0.00004 0.04243 9 R9 0.02177 0.16102 -0.00006 0.05247 10 R10 -0.00388 0.01151 0.00009 0.06162 11 R11 0.04013 0.16486 -0.00012 0.06248 12 R12 -0.00241 -0.00009 0.00003 0.06398 13 R13 -0.00204 -0.00080 -0.00003 0.06468 14 R14 -0.51319 -0.57558 -0.00009 0.06778 15 R15 -0.00182 -0.00308 0.00019 0.07529 16 R16 -0.00262 -0.00406 -0.00001 0.07830 17 A1 0.01703 0.01035 0.00002 0.08060 18 A2 -0.06467 -0.03163 0.00005 0.08494 19 A3 0.02287 0.03280 0.00001 0.08663 20 A4 -0.03778 -0.04728 -0.00004 0.08912 21 A5 0.01761 0.04776 -0.00010 0.09730 22 A6 -0.01212 -0.09814 -0.00024 0.10532 23 A7 -0.04889 -0.01792 0.00028 0.14168 24 A8 0.01786 -0.07706 -0.00004 0.14967 25 A9 0.00200 -0.09356 0.00010 0.15092 26 A10 -0.12918 0.00138 -0.00007 0.15986 27 A11 0.07896 0.05344 -0.00001 0.19225 28 A12 0.05919 0.04041 0.00046 0.23900 29 A13 -0.01696 0.01035 0.00004 0.34354 30 A14 -0.01446 -0.02534 -0.00005 0.34360 31 A15 -0.00295 0.01649 0.00002 0.34434 32 A16 0.00712 0.00625 -0.00002 0.34442 33 A17 -0.01705 -0.02143 0.00007 0.34457 34 A18 -0.02551 0.01406 0.00009 0.34481 35 A19 0.04209 -0.01293 0.00002 0.34541 36 A20 0.02635 -0.01917 -0.00012 0.34580 37 A21 0.15893 0.10031 0.00002 0.34600 38 A22 -0.14173 -0.01534 -0.00034 0.35708 39 A23 -0.00872 0.00986 -0.00005 0.38612 40 A24 -0.02422 -0.02152 -0.00015 0.40478 41 A25 0.15708 0.11367 0.00037 0.41774 42 A26 -0.05177 -0.02287 -0.00174 0.49748 43 A27 0.00247 -0.01637 0.000001000.00000 44 A28 0.02769 -0.02897 0.000001000.00000 45 A29 -0.06859 -0.00943 0.000001000.00000 46 A30 -0.01372 -0.00161 0.000001000.00000 47 D1 0.06130 0.01854 0.000001000.00000 48 D2 -0.07313 0.00016 0.000001000.00000 49 D3 -0.00601 0.00430 0.000001000.00000 50 D4 0.05950 0.01628 0.000001000.00000 51 D5 -0.07492 -0.00210 0.000001000.00000 52 D6 -0.00781 0.00204 0.000001000.00000 53 D7 0.05810 0.00963 0.000001000.00000 54 D8 -0.07633 -0.00875 0.000001000.00000 55 D9 -0.00921 -0.00461 0.000001000.00000 56 D10 -0.00323 0.03851 0.000001000.00000 57 D11 -0.10801 0.04685 0.000001000.00000 58 D12 -0.12695 -0.15206 0.000001000.00000 59 D13 -0.23173 -0.14372 0.000001000.00000 60 D14 -0.07965 -0.04646 0.000001000.00000 61 D15 -0.18444 -0.03812 0.000001000.00000 62 D16 0.08791 0.06203 0.000001000.00000 63 D17 0.20008 0.06214 0.000001000.00000 64 D18 0.10999 0.12444 0.000001000.00000 65 D19 0.22216 0.12456 0.000001000.00000 66 D20 0.12987 -0.07242 0.000001000.00000 67 D21 0.24204 -0.07231 0.000001000.00000 68 D22 0.20961 0.00133 0.000001000.00000 69 D23 0.01706 -0.10052 0.000001000.00000 70 D24 0.11169 -0.06567 0.000001000.00000 71 D25 0.10201 0.00842 0.000001000.00000 72 D26 -0.09054 -0.09342 0.000001000.00000 73 D27 0.00409 -0.05857 0.000001000.00000 74 D28 -0.10782 0.03932 0.000001000.00000 75 D29 0.01187 0.07194 0.000001000.00000 76 D30 -0.12127 -0.01225 0.000001000.00000 77 D31 -0.00226 0.04101 0.000001000.00000 78 D32 0.11744 0.07364 0.000001000.00000 79 D33 -0.01571 -0.01055 0.000001000.00000 80 D34 -0.00889 0.01001 0.000001000.00000 81 D35 -0.02597 0.00211 0.000001000.00000 82 D36 0.00049 0.00954 0.000001000.00000 83 D37 -0.07691 0.00376 0.000001000.00000 84 D38 -0.09399 -0.00414 0.000001000.00000 85 D39 -0.06753 0.00328 0.000001000.00000 86 D40 0.07349 0.01988 0.000001000.00000 87 D41 0.05641 0.01199 0.000001000.00000 88 D42 0.08287 0.01941 0.000001000.00000 RFO step: Lambda0=4.341107674D-07 Lambda=-1.41554025D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00257166 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00005 0.00000 0.00015 0.00015 2.03011 R2 2.02956 -0.00008 0.00000 -0.00014 -0.00014 2.02941 R3 4.04627 0.00009 0.00000 -0.00395 -0.00395 4.04232 R4 2.61223 -0.00117 0.00000 -0.00196 -0.00196 2.61027 R5 2.02972 -0.00009 0.00000 -0.00021 -0.00021 2.02951 R6 2.02975 0.00008 0.00000 0.00028 0.00028 2.03004 R7 2.61169 -0.00088 0.00000 -0.00147 -0.00147 2.61022 R8 2.03415 -0.00015 0.00000 -0.00025 -0.00025 2.03390 R9 2.61202 -0.00062 0.00000 -0.00140 -0.00140 2.61062 R10 2.03449 -0.00019 0.00000 -0.00036 -0.00036 2.03413 R11 2.61227 -0.00083 0.00000 -0.00183 -0.00183 2.61044 R12 2.02992 0.00009 0.00000 0.00029 0.00029 2.03021 R13 2.02958 -0.00008 0.00000 -0.00017 -0.00017 2.02942 R14 4.04483 -0.00021 0.00000 -0.00251 -0.00251 4.04232 R15 2.02975 -0.00008 0.00000 -0.00015 -0.00015 2.02960 R16 2.02976 0.00012 0.00000 0.00036 0.00036 2.03012 A1 2.00121 0.00007 0.00000 0.00027 0.00027 2.00148 A2 1.59466 -0.00007 0.00000 -0.00053 -0.00052 1.59413 A3 2.07218 0.00001 0.00000 0.00025 0.00025 2.07242 A4 1.76406 0.00002 0.00000 0.00142 0.00142 1.76548 A5 2.09115 -0.00008 0.00000 -0.00147 -0.00147 2.08968 A6 1.80375 0.00005 0.00000 0.00105 0.00105 1.80480 A7 1.76361 0.00008 0.00000 0.00112 0.00112 1.76473 A8 1.59657 -0.00015 0.00000 -0.00072 -0.00072 1.59585 A9 1.80279 0.00003 0.00000 0.00068 0.00067 1.80346 A10 2.00172 0.00003 0.00000 0.00007 0.00007 2.00180 A11 2.08643 -0.00002 0.00000 0.00048 0.00047 2.08690 A12 2.07648 0.00000 0.00000 -0.00117 -0.00117 2.07532 A13 2.05258 -0.00011 0.00000 -0.00080 -0.00080 2.05177 A14 2.11980 0.00011 0.00000 0.00131 0.00131 2.12110 A15 2.05210 -0.00004 0.00000 -0.00059 -0.00059 2.05151 A16 2.04911 -0.00003 0.00000 0.00063 0.00063 2.04974 A17 2.12551 0.00006 0.00000 -0.00049 -0.00049 2.12502 A18 2.04927 -0.00006 0.00000 0.00006 0.00006 2.04933 A19 2.07178 0.00006 0.00000 0.00096 0.00096 2.07274 A20 2.09045 -0.00008 0.00000 -0.00130 -0.00130 2.08915 A21 1.80413 0.00005 0.00000 0.00053 0.00053 1.80466 A22 2.00115 0.00005 0.00000 0.00029 0.00029 2.00144 A23 1.59747 -0.00017 0.00000 -0.00032 -0.00032 1.59715 A24 1.76330 0.00005 0.00000 -0.00002 -0.00002 1.76329 A25 1.80295 0.00010 0.00000 0.00060 0.00060 1.80355 A26 2.08603 -0.00001 0.00000 0.00012 0.00012 2.08615 A27 2.07623 0.00000 0.00000 -0.00059 -0.00059 2.07564 A28 1.76452 0.00001 0.00000 0.00009 0.00009 1.76462 A29 1.59831 -0.00020 0.00000 -0.00056 -0.00056 1.59775 A30 2.00096 0.00006 0.00000 0.00037 0.00037 2.00133 D1 -2.02714 0.00005 0.00000 0.00604 0.00604 -2.02110 D2 -0.01099 0.00006 0.00000 0.00608 0.00608 -0.00491 D3 2.08803 0.00002 0.00000 0.00477 0.00477 2.09280 D4 -0.01190 0.00011 0.00000 0.00636 0.00636 -0.00554 D5 2.00425 0.00011 0.00000 0.00641 0.00641 2.01066 D6 -2.17992 0.00008 0.00000 0.00510 0.00510 -2.17482 D7 2.16190 0.00005 0.00000 0.00576 0.00576 2.16766 D8 -2.10514 0.00006 0.00000 0.00581 0.00581 -2.09933 D9 -0.00612 0.00002 0.00000 0.00450 0.00450 -0.00162 D10 2.91885 -0.00003 0.00000 -0.00414 -0.00414 2.91470 D11 -0.59295 -0.00015 0.00000 -0.00455 -0.00455 -0.59749 D12 0.30792 -0.00005 0.00000 -0.00225 -0.00226 0.30566 D13 3.07931 -0.00017 0.00000 -0.00266 -0.00266 3.07665 D14 -1.63487 -0.00008 0.00000 -0.00406 -0.00406 -1.63893 D15 1.13652 -0.00020 0.00000 -0.00447 -0.00447 1.13206 D16 1.63986 0.00004 0.00000 -0.00060 -0.00060 1.63926 D17 -1.12910 0.00016 0.00000 -0.00121 -0.00121 -1.13031 D18 -0.29945 -0.00008 0.00000 -0.00269 -0.00269 -0.30213 D19 -3.06841 0.00004 0.00000 -0.00330 -0.00330 -3.07170 D20 -2.91075 -0.00012 0.00000 -0.00144 -0.00144 -2.91218 D21 0.60348 0.00000 0.00000 -0.00204 -0.00204 0.60143 D22 0.59873 -0.00001 0.00000 0.00177 0.00177 0.60050 D23 -3.07595 0.00008 0.00000 0.00178 0.00178 -3.07416 D24 -1.13417 0.00014 0.00000 0.00152 0.00152 -1.13266 D25 -2.91297 -0.00013 0.00000 0.00132 0.00132 -2.91165 D26 -0.30446 -0.00005 0.00000 0.00133 0.00134 -0.30312 D27 1.63731 0.00002 0.00000 0.00107 0.00107 1.63838 D28 1.13172 -0.00018 0.00000 -0.00203 -0.00203 1.12968 D29 3.07208 -0.00011 0.00000 -0.00144 -0.00144 3.07064 D30 -0.60295 0.00000 0.00000 -0.00153 -0.00153 -0.60447 D31 -1.63721 -0.00007 0.00000 -0.00275 -0.00276 -1.63997 D32 0.30315 0.00000 0.00000 -0.00216 -0.00216 0.30099 D33 2.91131 0.00012 0.00000 -0.00225 -0.00225 2.90906 D34 0.00119 -0.00002 0.00000 0.00172 0.00172 0.00292 D35 -2.16683 -0.00005 0.00000 0.00131 0.00131 -2.16552 D36 2.10048 -0.00007 0.00000 0.00105 0.00105 2.10153 D37 -2.09341 -0.00005 0.00000 0.00073 0.00073 -2.09268 D38 2.02175 -0.00008 0.00000 0.00031 0.00031 2.02206 D39 0.00587 -0.00010 0.00000 0.00005 0.00005 0.00593 D40 2.17405 -0.00007 0.00000 0.00050 0.00050 2.17455 D41 0.00602 -0.00009 0.00000 0.00009 0.00009 0.00611 D42 -2.00985 -0.00011 0.00000 -0.00017 -0.00017 -2.01002 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.007667 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-6.861686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678556 0.169994 -0.850233 2 1 0 -1.426302 0.058894 -0.086935 3 1 0 -0.396060 1.185306 -1.056731 4 6 0 0.865912 -0.421525 0.506417 5 1 0 1.451185 0.477452 0.558443 6 1 0 0.156452 -0.541959 1.304021 7 6 0 -0.605709 -0.778507 -1.851742 8 1 0 -0.006075 -0.546283 -2.714831 9 6 0 1.398626 -1.548220 -0.089137 10 1 0 2.255930 -1.414308 -0.726132 11 6 0 -0.887005 -2.109002 -1.608535 12 1 0 -1.648865 -2.353585 -0.891627 13 1 0 -0.761081 -2.831497 -2.393040 14 6 0 0.658104 -2.702698 -0.253568 15 1 0 1.085920 -3.535530 -0.779755 16 1 0 -0.062600 -2.969084 0.497255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074286 0.000000 3 H 1.073920 1.808510 0.000000 4 C 2.139106 2.416012 2.572530 0.000000 5 H 2.571905 2.978529 2.553852 1.073970 0.000000 6 H 2.417628 2.191094 2.976888 1.074248 1.808706 7 C 1.381297 2.118763 2.128980 2.802502 3.408407 8 H 2.107607 3.047806 2.428947 3.339515 3.726387 9 C 2.801109 3.250083 3.410176 1.381271 2.127315 10 H 3.337158 4.017180 3.728316 2.106406 2.424150 11 C 2.410870 2.702939 3.376089 3.223866 4.105200 12 H 2.704009 2.552865 3.757729 3.465759 4.441597 13 H 3.375798 3.756994 4.248961 4.106327 4.955252 14 C 3.224132 3.463944 4.107664 2.413402 3.376639 15 H 4.104784 4.439724 4.955732 3.376339 4.245965 16 H 3.471158 3.371886 4.448036 2.711508 3.764824 6 7 8 9 10 6 H 0.000000 7 C 3.255101 0.000000 8 H 4.022139 1.076295 0.000000 9 C 2.120482 2.777876 3.141867 0.000000 10 H 3.048003 3.140099 3.134495 1.076413 0.000000 11 C 3.468054 1.381482 2.107609 2.801277 3.337555 12 H 3.370761 2.119166 3.047814 3.252661 4.019584 13 H 4.444335 2.128829 2.428124 3.408681 3.726844 14 C 2.710447 2.802480 3.339023 1.381387 2.106255 15 H 3.763974 3.407630 3.724591 2.127003 2.423093 16 H 2.567059 3.257511 4.023761 2.120824 3.047882 11 12 13 14 15 11 C 0.000000 12 H 1.074341 0.000000 13 H 1.073921 1.808536 0.000000 14 C 2.139105 2.418906 2.570607 0.000000 15 H 2.571827 2.981369 2.551425 1.074016 0.000000 16 H 2.419449 2.196376 2.976678 1.074295 1.808511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070265 1.204850 0.178431 2 1 0 -1.095422 1.275575 1.250092 3 1 0 -1.279085 2.123804 -0.336566 4 6 0 1.068840 1.207329 0.178445 5 1 0 1.274762 2.124073 -0.341735 6 1 0 1.095658 1.283364 1.249663 7 6 0 -1.389153 -0.000870 -0.415312 8 1 0 -1.567799 -0.001419 -1.476677 9 6 0 1.388722 0.001026 -0.413517 10 1 0 1.566695 0.001167 -1.475115 11 6 0 -1.068697 -1.206019 0.179177 12 1 0 -1.096391 -1.277290 1.250794 13 1 0 -1.274466 -2.125154 -0.336726 14 6 0 1.070408 -1.206072 0.177938 15 1 0 1.276948 -2.121891 -0.343721 16 1 0 1.099975 -1.283691 1.249017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363424 3.7609368 2.3817914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8707194958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602798155 A.U. after 11 cycles Convg = 0.2219D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214660 0.000111674 -0.000035248 2 1 -0.000007354 0.000112885 -0.000003200 3 1 0.000150751 -0.000044638 -0.000020152 4 6 0.000245571 0.000040301 0.000019628 5 1 -0.000069221 0.000036171 0.000049525 6 1 -0.000025301 -0.000033685 -0.000046465 7 6 -0.000373353 0.000059604 -0.000036069 8 1 0.000075004 -0.000004586 0.000050958 9 6 0.000267516 -0.000045306 0.000327236 10 1 -0.000104789 0.000072149 -0.000083574 11 6 0.000040033 -0.000166004 -0.000050612 12 1 0.000125277 -0.000099395 0.000043200 13 1 0.000020038 0.000042093 -0.000047740 14 6 0.000077316 -0.000175499 -0.000119600 15 1 -0.000095545 -0.000050653 0.000042686 16 1 -0.000111284 0.000144891 -0.000090570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373353 RMS 0.000120648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204779 RMS 0.000065004 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16611 0.00074 0.01270 0.01703 0.01996 Eigenvalues --- 0.02172 0.04085 0.04237 0.05240 0.06128 Eigenvalues --- 0.06203 0.06398 0.06464 0.06815 0.07439 Eigenvalues --- 0.07829 0.08067 0.08486 0.08673 0.08906 Eigenvalues --- 0.09720 0.10553 0.13723 0.14974 0.15065 Eigenvalues --- 0.15970 0.19235 0.23751 0.34356 0.34361 Eigenvalues --- 0.34434 0.34441 0.34461 0.34483 0.34542 Eigenvalues --- 0.34583 0.34600 0.35687 0.38611 0.40485 Eigenvalues --- 0.41792 0.505291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 D12 1 0.59932 -0.57576 0.16519 0.16087 -0.15829 R7 R4 D13 D18 D19 1 -0.15343 -0.15271 -0.14746 0.12078 0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00707 -0.00532 0.00020 -0.16611 2 R2 -0.00798 -0.00528 0.00012 0.00074 3 R3 0.35229 0.59932 -0.00009 0.01270 4 R4 -0.03605 -0.15271 0.00001 0.01703 5 R5 -0.00778 -0.00414 0.00001 0.01996 6 R6 -0.00726 -0.00315 0.00008 0.02172 7 R7 -0.06354 -0.15343 -0.00009 0.04085 8 R8 -0.00396 0.01292 0.00001 0.04237 9 R9 0.02156 0.16087 -0.00005 0.05240 10 R10 -0.00393 0.01206 -0.00008 0.06128 11 R11 0.03985 0.16519 -0.00003 0.06203 12 R12 -0.00236 0.00008 -0.00004 0.06398 13 R13 -0.00206 -0.00095 -0.00001 0.06464 14 R14 -0.51341 -0.57576 0.00005 0.06815 15 R15 -0.00184 -0.00319 0.00008 0.07439 16 R16 -0.00257 -0.00386 -0.00006 0.07829 17 A1 0.01714 0.01097 -0.00003 0.08067 18 A2 -0.06458 -0.03647 -0.00013 0.08486 19 A3 0.02298 0.03437 -0.00003 0.08673 20 A4 -0.03757 -0.04353 -0.00008 0.08906 21 A5 0.01754 0.04566 -0.00004 0.09720 22 A6 -0.01224 -0.09658 0.00004 0.10553 23 A7 -0.04873 -0.01644 0.00036 0.13723 24 A8 0.01768 -0.08053 0.00004 0.14974 25 A9 0.00211 -0.09306 0.00004 0.15065 26 A10 -0.12918 0.00213 -0.00014 0.15970 27 A11 0.07903 0.05545 0.00002 0.19235 28 A12 0.05909 0.03843 0.00017 0.23751 29 A13 -0.01713 0.00972 -0.00003 0.34356 30 A14 -0.01428 -0.02298 -0.00002 0.34361 31 A15 -0.00301 0.01566 0.00000 0.34434 32 A16 0.00727 0.00807 -0.00001 0.34441 33 A17 -0.01720 -0.02260 -0.00004 0.34461 34 A18 -0.02543 0.01473 0.00000 0.34483 35 A19 0.04229 -0.01065 -0.00001 0.34542 36 A20 0.02610 -0.02127 0.00000 0.34583 37 A21 0.15901 0.10094 0.00002 0.34600 38 A22 -0.14172 -0.01392 -0.00007 0.35687 39 A23 -0.00895 0.00807 0.00001 0.38611 40 A24 -0.02401 -0.02327 0.00004 0.40485 41 A25 0.15709 0.11452 -0.00002 0.41792 42 A26 -0.05172 -0.02292 0.00023 0.50529 43 A27 0.00234 -0.01628 0.000001000.00000 44 A28 0.02767 -0.02954 0.000001000.00000 45 A29 -0.06856 -0.01209 0.000001000.00000 46 A30 -0.01368 -0.00047 0.000001000.00000 47 D1 0.06212 0.03334 0.000001000.00000 48 D2 -0.07233 0.01504 0.000001000.00000 49 D3 -0.00535 0.01628 0.000001000.00000 50 D4 0.06039 0.03101 0.000001000.00000 51 D5 -0.07406 0.01271 0.000001000.00000 52 D6 -0.00708 0.01395 0.000001000.00000 53 D7 0.05886 0.02399 0.000001000.00000 54 D8 -0.07559 0.00569 0.000001000.00000 55 D9 -0.00861 0.00693 0.000001000.00000 56 D10 -0.00369 0.03169 0.000001000.00000 57 D11 -0.10857 0.04252 0.000001000.00000 58 D12 -0.12716 -0.15829 0.000001000.00000 59 D13 -0.23204 -0.14746 0.000001000.00000 60 D14 -0.08006 -0.05762 0.000001000.00000 61 D15 -0.18493 -0.04679 0.000001000.00000 62 D16 0.08788 0.06144 0.000001000.00000 63 D17 0.19997 0.05744 0.000001000.00000 64 D18 0.10950 0.12078 0.000001000.00000 65 D19 0.22159 0.11679 0.000001000.00000 66 D20 0.12965 -0.07727 0.000001000.00000 67 D21 0.24174 -0.08127 0.000001000.00000 68 D22 0.21001 0.00089 0.000001000.00000 69 D23 0.01743 -0.09719 0.000001000.00000 70 D24 0.11200 -0.06524 0.000001000.00000 71 D25 0.10229 0.01052 0.000001000.00000 72 D26 -0.09030 -0.08756 0.000001000.00000 73 D27 0.00427 -0.05561 0.000001000.00000 74 D28 -0.10807 0.03525 0.000001000.00000 75 D29 0.01170 0.06777 0.000001000.00000 76 D30 -0.12140 -0.01359 0.000001000.00000 77 D31 -0.00262 0.03260 0.000001000.00000 78 D32 0.11715 0.06512 0.000001000.00000 79 D33 -0.01595 -0.01624 0.000001000.00000 80 D34 -0.00848 0.01680 0.000001000.00000 81 D35 -0.02574 0.00881 0.000001000.00000 82 D36 0.00068 0.01573 0.000001000.00000 83 D37 -0.07670 0.00855 0.000001000.00000 84 D38 -0.09397 0.00057 0.000001000.00000 85 D39 -0.06754 0.00749 0.000001000.00000 86 D40 0.07370 0.02384 0.000001000.00000 87 D41 0.05644 0.01585 0.000001000.00000 88 D42 0.08286 0.02277 0.000001000.00000 RFO step: Lambda0=2.343569740D-07 Lambda=-2.17652217D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01853836 RMS(Int)= 0.00017590 Iteration 2 RMS(Cart)= 0.00020844 RMS(Int)= 0.00004162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03011 -0.00001 0.00000 0.00015 0.00015 2.03026 R2 2.02941 0.00000 0.00000 0.00040 0.00040 2.02981 R3 4.04232 0.00020 0.00000 -0.01566 -0.01568 4.02665 R4 2.61027 0.00011 0.00000 0.00629 0.00628 2.61655 R5 2.02951 -0.00001 0.00000 -0.00011 -0.00011 2.02940 R6 2.03004 -0.00001 0.00000 0.00039 0.00039 2.03043 R7 2.61022 0.00006 0.00000 0.00411 0.00411 2.61434 R8 2.03390 0.00000 0.00000 0.00161 0.00161 2.03551 R9 2.61062 0.00013 0.00000 0.00102 0.00101 2.61163 R10 2.03413 -0.00003 0.00000 0.00094 0.00094 2.03507 R11 2.61044 0.00019 0.00000 0.00407 0.00409 2.61453 R12 2.03021 -0.00004 0.00000 -0.00043 -0.00043 2.02978 R13 2.02942 0.00001 0.00000 0.00015 0.00015 2.02956 R14 4.04232 -0.00001 0.00000 -0.00330 -0.00328 4.03904 R15 2.02960 -0.00002 0.00000 -0.00024 -0.00024 2.02935 R16 2.03012 -0.00002 0.00000 -0.00022 -0.00022 2.02991 A1 2.00148 0.00000 0.00000 -0.00255 -0.00257 1.99890 A2 1.59413 0.00000 0.00000 0.00309 0.00311 1.59724 A3 2.07242 0.00003 0.00000 0.00652 0.00651 2.07893 A4 1.76548 -0.00003 0.00000 0.00131 0.00141 1.76689 A5 2.08968 0.00000 0.00000 -0.00863 -0.00860 2.08108 A6 1.80480 -0.00002 0.00000 0.00536 0.00517 1.80997 A7 1.76473 0.00002 0.00000 -0.00329 -0.00323 1.76151 A8 1.59585 -0.00008 0.00000 0.00752 0.00759 1.60344 A9 1.80346 0.00002 0.00000 0.00419 0.00404 1.80750 A10 2.00180 -0.00001 0.00000 -0.00186 -0.00188 1.99992 A11 2.08690 0.00001 0.00000 0.00426 0.00428 2.09119 A12 2.07532 0.00001 0.00000 -0.00699 -0.00701 2.06831 A13 2.05177 -0.00007 0.00000 -0.00355 -0.00353 2.04824 A14 2.12110 0.00013 0.00000 0.00473 0.00460 2.12571 A15 2.05151 -0.00008 0.00000 -0.00492 -0.00489 2.04662 A16 2.04974 -0.00007 0.00000 0.00025 0.00023 2.04997 A17 2.12502 0.00007 0.00000 -0.00642 -0.00648 2.11854 A18 2.04933 -0.00003 0.00000 0.00210 0.00208 2.05142 A19 2.07274 0.00004 0.00000 0.00218 0.00218 2.07491 A20 2.08915 -0.00001 0.00000 -0.00067 -0.00065 2.08851 A21 1.80466 0.00001 0.00000 -0.00046 -0.00057 1.80409 A22 2.00144 0.00001 0.00000 0.00078 0.00076 2.00220 A23 1.59715 -0.00011 0.00000 -0.00079 -0.00077 1.59638 A24 1.76329 0.00004 0.00000 -0.00304 -0.00298 1.76030 A25 1.80355 0.00006 0.00000 0.00558 0.00551 1.80906 A26 2.08615 0.00003 0.00000 0.00277 0.00276 2.08892 A27 2.07564 0.00001 0.00000 -0.00143 -0.00141 2.07423 A28 1.76462 -0.00002 0.00000 -0.00021 -0.00018 1.76443 A29 1.59775 -0.00014 0.00000 -0.00796 -0.00797 1.58978 A30 2.00133 0.00001 0.00000 -0.00046 -0.00047 2.00086 D1 -2.02110 0.00007 0.00000 0.04761 0.04761 -1.97349 D2 -0.00491 0.00005 0.00000 0.04703 0.04702 0.04211 D3 2.09280 0.00004 0.00000 0.04262 0.04263 2.13543 D4 -0.00554 0.00007 0.00000 0.04586 0.04586 0.04032 D5 2.01066 0.00004 0.00000 0.04527 0.04527 2.05592 D6 -2.17482 0.00004 0.00000 0.04087 0.04088 -2.13394 D7 2.16766 0.00004 0.00000 0.03905 0.03904 2.20670 D8 -2.09933 0.00002 0.00000 0.03846 0.03845 -2.06088 D9 -0.00162 0.00001 0.00000 0.03405 0.03406 0.03244 D10 2.91470 0.00001 0.00000 -0.02011 -0.02008 2.89463 D11 -0.59749 -0.00008 0.00000 -0.03258 -0.03258 -0.63008 D12 0.30566 -0.00005 0.00000 -0.00983 -0.00985 0.29581 D13 3.07665 -0.00014 0.00000 -0.02230 -0.02236 3.05429 D14 -1.63893 0.00001 0.00000 -0.01111 -0.01109 -1.65003 D15 1.13206 -0.00008 0.00000 -0.02358 -0.02360 1.10845 D16 1.63926 0.00002 0.00000 -0.02206 -0.02205 1.61721 D17 -1.13031 0.00012 0.00000 -0.01026 -0.01023 -1.14054 D18 -0.30213 -0.00002 0.00000 -0.02294 -0.02292 -0.32506 D19 -3.07170 0.00008 0.00000 -0.01113 -0.01110 -3.08280 D20 -2.91218 -0.00005 0.00000 -0.01292 -0.01297 -2.92515 D21 0.60143 0.00005 0.00000 -0.00111 -0.00114 0.60029 D22 0.60050 -0.00003 0.00000 -0.00090 -0.00089 0.59960 D23 -3.07416 0.00004 0.00000 0.00402 0.00407 -3.07010 D24 -1.13266 0.00008 0.00000 -0.00041 -0.00036 -1.13301 D25 -2.91165 -0.00012 0.00000 -0.01309 -0.01311 -2.92476 D26 -0.30312 -0.00005 0.00000 -0.00817 -0.00816 -0.31128 D27 1.63838 0.00000 0.00000 -0.01260 -0.01258 1.62581 D28 1.12968 -0.00009 0.00000 -0.01592 -0.01599 1.11370 D29 3.07064 -0.00006 0.00000 -0.01097 -0.01101 3.05963 D30 -0.60447 0.00004 0.00000 -0.00932 -0.00934 -0.61381 D31 -1.63997 0.00002 0.00000 -0.00375 -0.00378 -1.64374 D32 0.30099 0.00005 0.00000 0.00120 0.00120 0.30219 D33 2.90906 0.00015 0.00000 0.00286 0.00287 2.91193 D34 0.00292 -0.00003 0.00000 0.02020 0.02019 0.02311 D35 -2.16552 -0.00007 0.00000 0.01501 0.01500 -2.15052 D36 2.10153 -0.00005 0.00000 0.01734 0.01732 2.11885 D37 -2.09268 -0.00003 0.00000 0.01824 0.01824 -2.07444 D38 2.02206 -0.00008 0.00000 0.01305 0.01305 2.03512 D39 0.00593 -0.00005 0.00000 0.01538 0.01538 0.02130 D40 2.17455 -0.00002 0.00000 0.01799 0.01800 2.19255 D41 0.00611 -0.00006 0.00000 0.01281 0.01281 0.01892 D42 -2.01002 -0.00004 0.00000 0.01514 0.01513 -1.99490 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.072151 0.001800 NO RMS Displacement 0.018520 0.001200 NO Predicted change in Energy=-1.102866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667674 0.176554 -0.854239 2 1 0 -1.422068 0.097075 -0.093429 3 1 0 -0.362939 1.182235 -1.076717 4 6 0 0.853179 -0.425618 0.511317 5 1 0 1.429139 0.477713 0.585843 6 1 0 0.137909 -0.566163 1.300678 7 6 0 -0.612290 -0.783018 -1.850895 8 1 0 -0.013202 -0.561735 -2.718290 9 6 0 1.403083 -1.544536 -0.088310 10 1 0 2.258005 -1.396415 -0.726204 11 6 0 -0.893863 -2.112263 -1.598332 12 1 0 -1.645567 -2.354114 -0.870201 13 1 0 -0.776544 -2.838418 -2.380897 14 6 0 0.667361 -2.703089 -0.263474 15 1 0 1.095776 -3.529258 -0.799329 16 1 0 -0.050431 -2.979502 0.486349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074365 0.000000 3 H 1.074129 1.807259 0.000000 4 C 2.130809 2.411571 2.566317 0.000000 5 H 2.561476 2.955619 2.544013 1.073914 0.000000 6 H 2.417490 2.194754 2.993284 1.074455 1.807745 7 C 1.384619 2.125792 2.126910 2.802745 3.419733 8 H 2.109050 3.051038 2.420436 3.346566 3.752079 9 C 2.799435 3.267475 3.395742 1.383447 2.131820 10 H 3.324188 4.021673 3.693459 2.108896 2.433278 11 C 2.417338 2.724869 3.377526 3.216761 4.107912 12 H 2.713081 2.581017 3.767432 3.445493 4.426412 13 H 3.381213 3.777080 4.247070 4.103963 4.966218 14 C 3.228570 3.497935 4.101051 2.412821 3.379223 15 H 4.104366 4.470808 4.939935 3.377755 4.252723 16 H 3.484086 3.418019 4.456556 2.709144 3.761830 6 7 8 9 10 6 H 0.000000 7 C 3.246881 0.000000 8 H 4.021810 1.077147 0.000000 9 C 2.118293 2.783585 3.144607 0.000000 10 H 3.048340 3.143212 3.134242 1.076913 0.000000 11 C 3.443725 1.382014 2.105708 2.806857 3.347734 12 H 3.330205 2.120793 3.048388 3.249774 4.021914 13 H 4.421919 2.128979 2.424832 3.417728 3.745113 14 C 2.700619 2.800729 3.327864 1.383551 2.109897 15 H 3.755991 3.400752 3.703841 2.130518 2.430050 16 H 2.553979 3.256215 4.014560 2.121806 3.050464 11 12 13 14 15 11 C 0.000000 12 H 1.074116 0.000000 13 H 1.073999 1.808855 0.000000 14 C 2.137368 2.416513 2.566449 0.000000 15 H 2.570009 2.983446 2.546410 1.073888 0.000000 16 H 2.410265 2.185359 2.961123 1.074181 1.808035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075610 1.203346 0.165042 2 1 0 -1.117659 1.302785 1.233968 3 1 0 -1.281720 2.108407 -0.375454 4 6 0 1.055020 1.211611 0.191457 5 1 0 1.261186 2.140009 -0.307405 6 1 0 1.076581 1.266181 1.264309 7 6 0 -1.391779 -0.015354 -0.411134 8 1 0 -1.569390 -0.029388 -1.473445 9 6 0 1.391638 0.014940 -0.415662 10 1 0 1.564309 0.028760 -1.478552 11 6 0 -1.058029 -1.213791 0.190799 12 1 0 -1.072618 -1.277677 1.262914 13 1 0 -1.260734 -2.138209 -0.316976 14 6 0 1.079155 -1.200953 0.165862 15 1 0 1.285118 -2.112275 -0.363578 16 1 0 1.112555 -1.287388 1.236038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5279273 3.7651368 2.3808479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7889353645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602748739 A.U. after 11 cycles Convg = 0.7761D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584110 -0.000734855 -0.000502322 2 1 0.000043083 -0.000511518 -0.000148385 3 1 -0.000336092 0.000129583 0.000033643 4 6 -0.000185276 -0.000523270 -0.000371878 5 1 0.000202416 -0.000078209 -0.000266188 6 1 0.000005673 0.000195674 0.000078462 7 6 0.000521246 -0.000876865 0.000989741 8 1 -0.000296180 0.000037489 0.000460937 9 6 -0.001915095 -0.001205726 -0.001024161 10 1 -0.000165409 -0.000265853 0.000480483 11 6 -0.000519832 0.001994200 -0.000947908 12 1 -0.000095311 0.000008914 0.000044107 13 1 -0.000051995 0.000094869 -0.000010559 14 6 0.001902355 0.001614598 0.001058190 15 1 0.000223642 0.000032233 0.000044990 16 1 0.000082665 0.000088737 0.000080846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994200 RMS 0.000700717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002619368 RMS 0.000417624 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15924 0.00276 0.00995 0.01671 0.01981 Eigenvalues --- 0.02150 0.03759 0.04227 0.05183 0.05920 Eigenvalues --- 0.06194 0.06351 0.06459 0.06781 0.07295 Eigenvalues --- 0.07779 0.08065 0.08251 0.08671 0.08804 Eigenvalues --- 0.09775 0.10572 0.11576 0.14903 0.14987 Eigenvalues --- 0.15922 0.19269 0.23464 0.34352 0.34361 Eigenvalues --- 0.34434 0.34440 0.34449 0.34483 0.34542 Eigenvalues --- 0.34585 0.34599 0.35564 0.38608 0.40494 Eigenvalues --- 0.41778 0.508081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 D12 1 0.60461 -0.57321 0.16438 0.16133 -0.15621 R4 R7 D13 D18 D19 1 -0.15421 -0.15419 -0.13665 0.12922 0.11652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00704 -0.00528 -0.00141 -0.15924 2 R2 -0.00792 -0.00565 -0.00038 0.00276 3 R3 0.35052 0.60461 0.00025 0.00995 4 R4 -0.03621 -0.15421 0.00045 0.01671 5 R5 -0.00779 -0.00413 -0.00030 0.01981 6 R6 -0.00720 -0.00339 -0.00034 0.02150 7 R7 -0.06241 -0.15419 -0.00035 0.03759 8 R8 -0.00374 0.01388 0.00002 0.04227 9 R9 0.02140 0.16133 0.00024 0.05183 10 R10 -0.00380 0.01352 -0.00043 0.05920 11 R11 0.04022 0.16438 0.00008 0.06194 12 R12 -0.00242 0.00066 0.00007 0.06351 13 R13 -0.00204 -0.00115 -0.00006 0.06459 14 R14 -0.51350 -0.57321 -0.00030 0.06781 15 R15 -0.00187 -0.00276 -0.00013 0.07295 16 R16 -0.00260 -0.00347 0.00017 0.07779 17 A1 0.01710 0.01241 0.00017 0.08065 18 A2 -0.06359 -0.03755 0.00019 0.08251 19 A3 0.02453 0.03389 0.00000 0.08671 20 A4 -0.03750 -0.04658 -0.00007 0.08804 21 A5 0.01662 0.04951 0.00024 0.09775 22 A6 -0.01219 -0.09872 -0.00016 0.10572 23 A7 -0.04991 -0.01741 -0.00016 0.11576 24 A8 0.01803 -0.08158 -0.00014 0.14903 25 A9 0.00351 -0.09566 0.00031 0.14987 26 A10 -0.12912 0.00348 0.00006 0.15922 27 A11 0.07972 0.05658 -0.00019 0.19269 28 A12 0.05814 0.04005 0.00053 0.23464 29 A13 -0.01891 0.01315 0.00012 0.34352 30 A14 -0.01328 -0.02737 0.00000 0.34361 31 A15 -0.00387 0.01932 0.00001 0.34434 32 A16 0.00779 0.01182 -0.00003 0.34440 33 A17 -0.01953 -0.02747 0.00006 0.34449 34 A18 -0.02547 0.01851 -0.00017 0.34483 35 A19 0.04329 -0.00839 0.00002 0.34542 36 A20 0.02578 -0.02041 0.00009 0.34585 37 A21 0.15886 0.09989 -0.00002 0.34599 38 A22 -0.14152 -0.01198 -0.00079 0.35564 39 A23 -0.00963 0.00499 0.00010 0.38608 40 A24 -0.02359 -0.02828 0.00097 0.40494 41 A25 0.15767 0.11046 -0.00031 0.41778 42 A26 -0.05100 -0.01979 -0.00314 0.50808 43 A27 0.00205 -0.01638 0.000001000.00000 44 A28 0.02676 -0.03442 0.000001000.00000 45 A29 -0.06905 -0.01199 0.000001000.00000 46 A30 -0.01373 0.00113 0.000001000.00000 47 D1 0.06850 0.01871 0.000001000.00000 48 D2 -0.06630 0.00134 0.000001000.00000 49 D3 0.00035 0.00200 0.000001000.00000 50 D4 0.06665 0.01697 0.000001000.00000 51 D5 -0.06816 -0.00040 0.000001000.00000 52 D6 -0.00150 0.00026 0.000001000.00000 53 D7 0.06400 0.01175 0.000001000.00000 54 D8 -0.07081 -0.00562 0.000001000.00000 55 D9 -0.00415 -0.00496 0.000001000.00000 56 D10 -0.00619 0.03979 0.000001000.00000 57 D11 -0.11281 0.05936 0.000001000.00000 58 D12 -0.12827 -0.15621 0.000001000.00000 59 D13 -0.23490 -0.13665 0.000001000.00000 60 D14 -0.08115 -0.05332 0.000001000.00000 61 D15 -0.18778 -0.03375 0.000001000.00000 62 D16 0.08496 0.06693 0.000001000.00000 63 D17 0.19846 0.05422 0.000001000.00000 64 D18 0.10639 0.12922 0.000001000.00000 65 D19 0.21989 0.11652 0.000001000.00000 66 D20 0.12809 -0.07305 0.000001000.00000 67 D21 0.24159 -0.08576 0.000001000.00000 68 D22 0.21055 -0.00493 0.000001000.00000 69 D23 0.01850 -0.09300 0.000001000.00000 70 D24 0.11272 -0.06780 0.000001000.00000 71 D25 0.10089 0.01335 0.000001000.00000 72 D26 -0.09116 -0.07472 0.000001000.00000 73 D27 0.00306 -0.04952 0.000001000.00000 74 D28 -0.10960 0.04825 0.000001000.00000 75 D29 0.01076 0.07388 0.000001000.00000 76 D30 -0.12213 0.00213 0.000001000.00000 77 D31 -0.00300 0.03695 0.000001000.00000 78 D32 0.11736 0.06258 0.000001000.00000 79 D33 -0.01554 -0.00917 0.000001000.00000 80 D34 -0.00415 0.00934 0.000001000.00000 81 D35 -0.02315 0.00126 0.000001000.00000 82 D36 0.00348 0.00674 0.000001000.00000 83 D37 -0.07311 -0.00013 0.000001000.00000 84 D38 -0.09210 -0.00821 0.000001000.00000 85 D39 -0.06547 -0.00273 0.000001000.00000 86 D40 0.07699 0.01443 0.000001000.00000 87 D41 0.05799 0.00635 0.000001000.00000 88 D42 0.08463 0.01183 0.000001000.00000 RFO step: Lambda0=1.255738265D-05 Lambda=-1.17049946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01700343 RMS(Int)= 0.00013370 Iteration 2 RMS(Cart)= 0.00016471 RMS(Int)= 0.00003521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03026 -0.00010 0.00000 -0.00023 -0.00023 2.03002 R2 2.02981 0.00002 0.00000 -0.00035 -0.00035 2.02946 R3 4.02665 -0.00066 0.00000 0.01685 0.01684 4.04348 R4 2.61655 -0.00139 0.00000 -0.00564 -0.00565 2.61090 R5 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 R6 2.03043 0.00003 0.00000 -0.00037 -0.00037 2.03005 R7 2.61434 -0.00073 0.00000 -0.00349 -0.00349 2.61085 R8 2.03551 -0.00053 0.00000 -0.00138 -0.00138 2.03413 R9 2.61163 -0.00181 0.00000 -0.00139 -0.00140 2.61022 R10 2.03507 -0.00045 0.00000 -0.00092 -0.00092 2.03415 R11 2.61453 -0.00262 0.00000 -0.00427 -0.00426 2.61027 R12 2.02978 0.00009 0.00000 0.00015 0.00015 2.02994 R13 2.02956 -0.00006 0.00000 -0.00020 -0.00020 2.02937 R14 4.03904 0.00086 0.00000 0.00677 0.00678 4.04582 R15 2.02935 0.00004 0.00000 0.00003 0.00003 2.02938 R16 2.02991 -0.00002 0.00000 0.00000 0.00000 2.02991 A1 1.99890 0.00009 0.00000 0.00262 0.00260 2.00150 A2 1.59724 0.00002 0.00000 -0.00176 -0.00175 1.59550 A3 2.07893 -0.00012 0.00000 -0.00424 -0.00425 2.07468 A4 1.76689 0.00012 0.00000 -0.00311 -0.00302 1.76387 A5 2.08108 -0.00003 0.00000 0.00664 0.00665 2.08773 A6 1.80997 -0.00001 0.00000 -0.00510 -0.00525 1.80472 A7 1.76151 -0.00008 0.00000 0.00214 0.00219 1.76370 A8 1.60344 0.00006 0.00000 -0.00748 -0.00742 1.59602 A9 1.80750 0.00004 0.00000 -0.00308 -0.00321 1.80430 A10 1.99992 0.00004 0.00000 0.00170 0.00168 2.00161 A11 2.09119 -0.00002 0.00000 -0.00286 -0.00284 2.08835 A12 2.06831 -0.00003 0.00000 0.00569 0.00567 2.07398 A13 2.04824 -0.00015 0.00000 0.00176 0.00178 2.05003 A14 2.12571 0.00002 0.00000 -0.00183 -0.00193 2.12378 A15 2.04662 0.00018 0.00000 0.00354 0.00356 2.05018 A16 2.04997 0.00007 0.00000 0.00010 0.00009 2.05005 A17 2.11854 0.00011 0.00000 0.00503 0.00497 2.12352 A18 2.05142 -0.00009 0.00000 -0.00113 -0.00114 2.05028 A19 2.07491 -0.00004 0.00000 -0.00013 -0.00013 2.07478 A20 2.08851 0.00002 0.00000 -0.00007 -0.00005 2.08846 A21 1.80409 -0.00014 0.00000 0.00000 -0.00010 1.80399 A22 2.00220 0.00000 0.00000 0.00007 0.00006 2.00227 A23 1.59638 0.00011 0.00000 -0.00239 -0.00237 1.59401 A24 1.76030 0.00007 0.00000 0.00255 0.00260 1.76291 A25 1.80906 -0.00022 0.00000 -0.00477 -0.00484 1.80422 A26 2.08892 -0.00011 0.00000 -0.00037 -0.00037 2.08854 A27 2.07423 0.00000 0.00000 0.00039 0.00040 2.07464 A28 1.76443 0.00025 0.00000 -0.00090 -0.00086 1.76358 A29 1.58978 0.00010 0.00000 0.00379 0.00379 1.59357 A30 2.00086 0.00006 0.00000 0.00121 0.00121 2.00206 D1 -1.97349 -0.00029 0.00000 -0.03967 -0.03967 -2.01317 D2 0.04211 -0.00025 0.00000 -0.03936 -0.03937 0.00274 D3 2.13543 -0.00025 0.00000 -0.03619 -0.03619 2.09925 D4 0.04032 -0.00018 0.00000 -0.03777 -0.03778 0.00254 D5 2.05592 -0.00014 0.00000 -0.03747 -0.03748 2.01845 D6 -2.13394 -0.00014 0.00000 -0.03430 -0.03429 -2.16823 D7 2.20670 -0.00017 0.00000 -0.03382 -0.03383 2.17287 D8 -2.06088 -0.00013 0.00000 -0.03352 -0.03352 -2.09440 D9 0.03244 -0.00013 0.00000 -0.03035 -0.03034 0.00210 D10 2.89463 -0.00001 0.00000 0.01668 0.01671 2.91134 D11 -0.63008 0.00018 0.00000 0.02766 0.02766 -0.60242 D12 0.29581 0.00009 0.00000 0.00582 0.00580 0.30160 D13 3.05429 0.00028 0.00000 0.01680 0.01674 3.07103 D14 -1.65003 -0.00004 0.00000 0.01003 0.01004 -1.63999 D15 1.10845 0.00016 0.00000 0.02101 0.02099 1.12944 D16 1.61721 0.00000 0.00000 0.02015 0.02016 1.63737 D17 -1.14054 -0.00022 0.00000 0.00882 0.00885 -1.13169 D18 -0.32506 0.00008 0.00000 0.02104 0.02106 -0.30400 D19 -3.08280 -0.00014 0.00000 0.00971 0.00974 -3.07306 D20 -2.92515 0.00008 0.00000 0.01138 0.01134 -2.91381 D21 0.60029 -0.00014 0.00000 0.00004 0.00002 0.60031 D22 0.59960 -0.00008 0.00000 -0.00086 -0.00086 0.59874 D23 -3.07010 -0.00011 0.00000 -0.00111 -0.00108 -3.07118 D24 -1.13301 -0.00011 0.00000 0.00202 0.00206 -1.13095 D25 -2.92476 0.00005 0.00000 0.00974 0.00972 -2.91504 D26 -0.31128 0.00001 0.00000 0.00949 0.00950 -0.30178 D27 1.62581 0.00001 0.00000 0.01263 0.01264 1.63845 D28 1.11370 0.00007 0.00000 0.01612 0.01607 1.12977 D29 3.05963 0.00017 0.00000 0.01144 0.01140 3.07103 D30 -0.61381 0.00008 0.00000 0.01433 0.01432 -0.59950 D31 -1.64374 -0.00019 0.00000 0.00452 0.00450 -1.63925 D32 0.30219 -0.00009 0.00000 -0.00016 -0.00017 0.30202 D33 2.91193 -0.00017 0.00000 0.00273 0.00274 2.91467 D34 0.02311 -0.00007 0.00000 -0.02148 -0.02148 0.00163 D35 -2.15052 0.00004 0.00000 -0.01875 -0.01876 -2.16928 D36 2.11885 -0.00008 0.00000 -0.02074 -0.02076 2.09809 D37 -2.07444 -0.00004 0.00000 -0.02065 -0.02065 -2.09509 D38 2.03512 0.00007 0.00000 -0.01792 -0.01792 2.01719 D39 0.02130 -0.00004 0.00000 -0.01992 -0.01992 0.00138 D40 2.19255 -0.00007 0.00000 -0.02049 -0.02049 2.17206 D41 0.01892 0.00004 0.00000 -0.01776 -0.01776 0.00115 D42 -1.99490 -0.00008 0.00000 -0.01976 -0.01976 -2.01466 Item Value Threshold Converged? Maximum Force 0.002619 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.060154 0.001800 NO RMS Displacement 0.017026 0.001200 NO Predicted change in Energy=-5.344258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678751 0.170904 -0.850107 2 1 0 -1.426960 0.065243 -0.086552 3 1 0 -0.391380 1.184359 -1.059095 4 6 0 0.865668 -0.422269 0.506843 5 1 0 1.448901 0.477854 0.561154 6 1 0 0.155769 -0.545610 1.303624 7 6 0 -0.608067 -0.779080 -1.850823 8 1 0 -0.008665 -0.546828 -2.714218 9 6 0 1.400120 -1.548125 -0.089509 10 1 0 2.256898 -1.412878 -0.726949 11 6 0 -0.888042 -2.109868 -1.608901 12 1 0 -1.646881 -2.358007 -0.890231 13 1 0 -0.760200 -2.831101 -2.394223 14 6 0 0.659699 -2.702611 -0.253595 15 1 0 1.085250 -3.536728 -0.779352 16 1 0 -0.063483 -2.965807 0.495804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073942 1.808504 0.000000 4 C 2.139719 2.417835 2.571689 0.000000 5 H 2.571533 2.976633 2.551664 1.073933 0.000000 6 H 2.418341 2.193345 2.979028 1.074258 1.808572 7 C 1.381629 2.120405 2.128117 2.803176 3.410078 8 H 2.106909 3.048084 2.425472 3.339941 3.728610 9 C 2.802726 3.255049 3.408232 1.381603 2.128458 10 H 3.337899 4.020666 3.724156 2.106910 2.426301 11 C 2.412777 2.709074 3.376521 3.224882 4.106914 12 H 2.708186 2.562499 3.762068 3.465804 4.442127 13 H 3.376827 3.762807 4.247648 4.106349 4.956164 14 C 3.225579 3.470311 4.106353 2.412602 3.376687 15 H 4.106487 4.445825 4.954529 3.376739 4.248066 16 H 3.468283 3.374236 4.443997 2.707957 3.761699 6 7 8 9 10 6 H 0.000000 7 C 3.253997 0.000000 8 H 4.021206 1.076417 0.000000 9 C 2.119969 2.779653 3.142669 0.000000 10 H 3.047971 3.142104 3.135611 1.076425 0.000000 11 C 3.466879 1.381271 2.106686 2.803532 3.339803 12 H 3.368580 2.120114 3.048122 3.252888 4.019879 13 H 4.442582 2.128196 2.425923 3.409503 3.727471 14 C 2.707680 2.803273 3.338978 1.381298 2.106780 15 H 3.761583 3.408811 3.725568 2.128278 2.426159 16 H 2.560859 3.253461 4.019789 2.120035 3.048095 11 12 13 14 15 11 C 0.000000 12 H 1.074196 0.000000 13 H 1.073895 1.808871 0.000000 14 C 2.140958 2.417513 2.571947 0.000000 15 H 2.572539 2.977619 2.551745 1.073901 0.000000 16 H 2.417087 2.190357 2.975872 1.074180 1.808745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070415 1.206120 0.177512 2 1 0 -1.097830 1.282264 1.248700 3 1 0 -1.276273 2.122894 -0.342584 4 6 0 1.069303 1.206620 0.179243 5 1 0 1.275387 2.124830 -0.338205 6 1 0 1.095513 1.279836 1.250683 7 6 0 -1.389907 -0.000992 -0.413847 8 1 0 -1.568334 -0.001819 -1.475372 9 6 0 1.389745 0.000804 -0.414181 10 1 0 1.567275 0.001750 -1.475865 11 6 0 -1.069846 -1.206656 0.179318 12 1 0 -1.093866 -1.280231 1.250722 13 1 0 -1.275027 -2.124753 -0.338611 14 6 0 1.071111 -1.205981 0.177534 15 1 0 1.276715 -2.123235 -0.341731 16 1 0 1.096490 -1.281022 1.248790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350039 3.7580910 2.3800279 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8259339116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802245 A.U. after 11 cycles Convg = 0.7126D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221820 0.000037206 0.000189863 2 1 0.000002525 -0.000034184 0.000004355 3 1 -0.000057431 0.000016060 -0.000017429 4 6 -0.000186690 0.000121619 -0.000151725 5 1 0.000023849 -0.000018483 0.000003106 6 1 -0.000001981 0.000017608 0.000007428 7 6 -0.000141203 -0.000154973 -0.000061104 8 1 0.000035660 -0.000040084 0.000071711 9 6 0.000010465 -0.000188942 0.000018843 10 1 -0.000057623 -0.000011108 0.000007522 11 6 0.000026040 0.000184712 -0.000144574 12 1 -0.000041276 0.000004144 -0.000032490 13 1 -0.000065433 0.000001854 -0.000028672 14 6 0.000175933 0.000106438 0.000061147 15 1 0.000027064 -0.000012579 0.000024488 16 1 0.000028281 -0.000029288 0.000047531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221820 RMS 0.000088509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205225 RMS 0.000044539 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15722 0.00283 0.01068 0.01687 0.01993 Eigenvalues --- 0.02109 0.03245 0.04202 0.05195 0.05972 Eigenvalues --- 0.06199 0.06372 0.06459 0.06790 0.07278 Eigenvalues --- 0.07782 0.08056 0.08257 0.08661 0.08812 Eigenvalues --- 0.09737 0.10592 0.11827 0.14969 0.15039 Eigenvalues --- 0.15871 0.19242 0.23539 0.34353 0.34361 Eigenvalues --- 0.34434 0.34439 0.34450 0.34485 0.34542 Eigenvalues --- 0.34587 0.34599 0.35626 0.38612 0.40524 Eigenvalues --- 0.41803 0.515011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R11 R9 R7 1 0.59012 -0.58767 -0.17132 -0.16526 0.15235 R4 D12 D13 D18 D19 1 0.15013 0.14436 0.12826 -0.12335 -0.11852 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00708 0.00438 0.00033 -0.15722 2 R2 -0.00798 0.00582 -0.00002 0.00283 3 R3 0.35252 -0.58767 0.00004 0.01068 4 R4 -0.03620 0.15013 -0.00001 0.01687 5 R5 -0.00779 0.00417 -0.00001 0.01993 6 R6 -0.00726 0.00315 -0.00004 0.02109 7 R7 -0.06330 0.15235 0.00006 0.03245 8 R8 -0.00393 -0.01560 -0.00002 0.04202 9 R9 0.02150 -0.16526 0.00003 0.05195 10 R10 -0.00393 -0.01547 0.00009 0.05972 11 R11 0.03986 -0.17132 0.00004 0.06199 12 R12 -0.00240 -0.00155 -0.00002 0.06372 13 R13 -0.00207 0.00090 0.00003 0.06459 14 R14 -0.51309 0.59012 -0.00003 0.06790 15 R15 -0.00187 0.00222 0.00001 0.07278 16 R16 -0.00260 0.00224 -0.00002 0.07782 17 A1 0.01709 -0.01015 0.00001 0.08056 18 A2 -0.06425 0.03794 -0.00004 0.08257 19 A3 0.02332 -0.02873 0.00000 0.08661 20 A4 -0.03780 0.04250 -0.00003 0.08812 21 A5 0.01726 -0.05157 0.00002 0.09737 22 A6 -0.01243 0.09613 0.00000 0.10592 23 A7 -0.04890 0.01656 0.00005 0.11827 24 A8 0.01761 0.07571 0.00000 0.14969 25 A9 0.00231 0.09584 0.00000 0.15039 26 A10 -0.12916 -0.00232 -0.00003 0.15871 27 A11 0.07916 -0.05252 -0.00001 0.19242 28 A12 0.05891 -0.04054 0.00007 0.23539 29 A13 -0.01744 -0.02006 0.00000 0.34353 30 A14 -0.01396 0.03898 0.00000 0.34361 31 A15 -0.00318 -0.02250 0.00001 0.34434 32 A16 0.00733 -0.01083 0.00000 0.34439 33 A17 -0.01740 0.02791 0.00002 0.34450 34 A18 -0.02539 -0.01734 0.00001 0.34485 35 A19 0.04296 0.01490 0.00001 0.34542 36 A20 0.02606 0.01736 0.00000 0.34587 37 A21 0.15878 -0.10178 0.00001 0.34599 38 A22 -0.14155 0.01410 -0.00007 0.35626 39 A23 -0.00949 -0.01506 0.00001 0.38612 40 A24 -0.02362 0.02951 0.00005 0.40524 41 A25 0.15729 -0.11175 -0.00013 0.41803 42 A26 -0.05124 0.02571 -0.00006 0.51501 43 A27 0.00253 0.01370 0.000001000.00000 44 A28 0.02714 0.03284 0.000001000.00000 45 A29 -0.06900 0.00232 0.000001000.00000 46 A30 -0.01353 0.00140 0.000001000.00000 47 D1 0.06313 -0.01100 0.000001000.00000 48 D2 -0.07130 0.00592 0.000001000.00000 49 D3 -0.00447 0.00165 0.000001000.00000 50 D4 0.06144 -0.00762 0.000001000.00000 51 D5 -0.07299 0.00930 0.000001000.00000 52 D6 -0.00616 0.00503 0.000001000.00000 53 D7 0.05955 -0.00814 0.000001000.00000 54 D8 -0.07488 0.00878 0.000001000.00000 55 D9 -0.00805 0.00451 0.000001000.00000 56 D10 -0.00408 -0.04454 0.000001000.00000 57 D11 -0.10920 -0.06065 0.000001000.00000 58 D12 -0.12775 0.14436 0.000001000.00000 59 D13 -0.23287 0.12826 0.000001000.00000 60 D14 -0.08017 0.04848 0.000001000.00000 61 D15 -0.18530 0.03238 0.000001000.00000 62 D16 0.08774 -0.06034 0.000001000.00000 63 D17 0.19983 -0.05551 0.000001000.00000 64 D18 0.10930 -0.12335 0.000001000.00000 65 D19 0.22139 -0.11852 0.000001000.00000 66 D20 0.12951 0.07339 0.000001000.00000 67 D21 0.24161 0.07822 0.000001000.00000 68 D22 0.20999 0.00031 0.000001000.00000 69 D23 0.01787 0.10055 0.000001000.00000 70 D24 0.11241 0.07403 0.000001000.00000 71 D25 0.10197 -0.01530 0.000001000.00000 72 D26 -0.09016 0.08493 0.000001000.00000 73 D27 0.00438 0.05842 0.000001000.00000 74 D28 -0.10806 -0.04277 0.000001000.00000 75 D29 0.01198 -0.06823 0.000001000.00000 76 D30 -0.12069 0.01661 0.000001000.00000 77 D31 -0.00259 -0.03927 0.000001000.00000 78 D32 0.11744 -0.06472 0.000001000.00000 79 D33 -0.01522 0.02011 0.000001000.00000 80 D34 -0.00850 -0.01815 0.000001000.00000 81 D35 -0.02624 -0.01573 0.000001000.00000 82 D36 0.00010 -0.02158 0.000001000.00000 83 D37 -0.07664 -0.01255 0.000001000.00000 84 D38 -0.09438 -0.01014 0.000001000.00000 85 D39 -0.06805 -0.01598 0.000001000.00000 86 D40 0.07348 -0.02710 0.000001000.00000 87 D41 0.05574 -0.02469 0.000001000.00000 88 D42 0.08207 -0.03054 0.000001000.00000 RFO step: Lambda0=7.100134677D-07 Lambda=-9.60384737D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113189 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00005 0.00005 2.03007 R2 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 4.04348 -0.00018 0.00000 0.00077 0.00077 4.04425 R4 2.61090 0.00008 0.00000 -0.00022 -0.00022 2.61068 R5 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R6 2.03005 0.00000 0.00000 0.00001 0.00001 2.03006 R7 2.61085 0.00007 0.00000 -0.00023 -0.00023 2.61062 R8 2.03413 -0.00005 0.00000 -0.00007 -0.00007 2.03406 R9 2.61022 -0.00015 0.00000 0.00031 0.00031 2.61053 R10 2.03415 -0.00005 0.00000 -0.00006 -0.00006 2.03409 R11 2.61027 -0.00015 0.00000 0.00033 0.00033 2.61060 R12 2.02994 0.00001 0.00000 0.00008 0.00008 2.03001 R13 2.02937 0.00001 0.00000 0.00006 0.00006 2.02942 R14 4.04582 0.00021 0.00000 -0.00163 -0.00163 4.04419 R15 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R16 2.02991 0.00002 0.00000 0.00012 0.00012 2.03002 A1 2.00150 0.00000 0.00000 0.00010 0.00010 2.00160 A2 1.59550 0.00000 0.00000 -0.00030 -0.00030 1.59520 A3 2.07468 -0.00001 0.00000 -0.00028 -0.00028 2.07440 A4 1.76387 0.00002 0.00000 -0.00005 -0.00005 1.76382 A5 2.08773 -0.00001 0.00000 0.00046 0.00047 2.08820 A6 1.80472 0.00000 0.00000 -0.00026 -0.00026 1.80446 A7 1.76370 0.00000 0.00000 0.00014 0.00014 1.76383 A8 1.59602 -0.00001 0.00000 -0.00060 -0.00060 1.59542 A9 1.80430 0.00003 0.00000 -0.00010 -0.00010 1.80420 A10 2.00161 0.00000 0.00000 0.00008 0.00008 2.00168 A11 2.08835 -0.00002 0.00000 -0.00027 -0.00027 2.08807 A12 2.07398 0.00000 0.00000 0.00049 0.00049 2.07447 A13 2.05003 -0.00003 0.00000 0.00011 0.00011 2.05013 A14 2.12378 0.00006 0.00000 -0.00025 -0.00025 2.12353 A15 2.05018 -0.00003 0.00000 -0.00005 -0.00005 2.05013 A16 2.05005 -0.00002 0.00000 -0.00018 -0.00018 2.04987 A17 2.12352 0.00004 0.00000 0.00035 0.00035 2.12387 A18 2.05028 -0.00003 0.00000 -0.00031 -0.00031 2.04997 A19 2.07478 -0.00001 0.00000 -0.00051 -0.00052 2.07427 A20 2.08846 0.00000 0.00000 -0.00012 -0.00012 2.08833 A21 1.80399 -0.00003 0.00000 0.00041 0.00041 1.80440 A22 2.00227 -0.00002 0.00000 -0.00049 -0.00049 2.00178 A23 1.59401 0.00003 0.00000 0.00096 0.00096 1.59497 A24 1.76291 0.00006 0.00000 0.00084 0.00084 1.76374 A25 1.80422 -0.00004 0.00000 0.00008 0.00008 1.80430 A26 2.08854 -0.00001 0.00000 -0.00049 -0.00049 2.08806 A27 2.07464 0.00000 0.00000 -0.00011 -0.00011 2.07452 A28 1.76358 0.00005 0.00000 0.00042 0.00042 1.76400 A29 1.59357 0.00004 0.00000 0.00143 0.00143 1.59501 A30 2.00206 -0.00001 0.00000 -0.00035 -0.00035 2.00172 D1 -2.01317 -0.00002 0.00000 -0.00274 -0.00274 -2.01591 D2 0.00274 -0.00002 0.00000 -0.00278 -0.00278 -0.00004 D3 2.09925 -0.00001 0.00000 -0.00246 -0.00246 2.09679 D4 0.00254 -0.00001 0.00000 -0.00271 -0.00271 -0.00017 D5 2.01845 -0.00001 0.00000 -0.00275 -0.00275 2.01570 D6 -2.16823 0.00000 0.00000 -0.00243 -0.00243 -2.17066 D7 2.17287 -0.00001 0.00000 -0.00232 -0.00232 2.17055 D8 -2.09440 -0.00001 0.00000 -0.00236 -0.00236 -2.09677 D9 0.00210 0.00000 0.00000 -0.00204 -0.00204 0.00006 D10 2.91134 0.00003 0.00000 0.00206 0.00206 2.91339 D11 -0.60242 0.00000 0.00000 0.00146 0.00146 -0.60096 D12 0.30160 0.00005 0.00000 0.00143 0.00143 0.30304 D13 3.07103 0.00003 0.00000 0.00084 0.00084 3.07187 D14 -1.63999 0.00003 0.00000 0.00146 0.00146 -1.63853 D15 1.12944 0.00001 0.00000 0.00086 0.00086 1.13030 D16 1.63737 -0.00002 0.00000 0.00078 0.00078 1.63815 D17 -1.13169 0.00000 0.00000 0.00127 0.00127 -1.13042 D18 -0.30400 -0.00003 0.00000 0.00081 0.00081 -0.30319 D19 -3.07306 -0.00001 0.00000 0.00130 0.00130 -3.07176 D20 -2.91381 -0.00001 0.00000 0.00017 0.00017 -2.91364 D21 0.60031 0.00001 0.00000 0.00066 0.00066 0.60097 D22 0.59874 0.00004 0.00000 0.00167 0.00167 0.60042 D23 -3.07118 -0.00002 0.00000 -0.00081 -0.00081 -3.07199 D24 -1.13095 0.00002 0.00000 0.00046 0.00046 -1.13049 D25 -2.91504 0.00002 0.00000 0.00111 0.00111 -2.91393 D26 -0.30178 -0.00004 0.00000 -0.00138 -0.00138 -0.30316 D27 1.63845 0.00000 0.00000 -0.00011 -0.00011 1.63834 D28 1.12977 -0.00002 0.00000 0.00048 0.00048 1.13025 D29 3.07103 0.00000 0.00000 0.00083 0.00083 3.07186 D30 -0.59950 -0.00004 0.00000 -0.00124 -0.00124 -0.60073 D31 -1.63925 -0.00001 0.00000 0.00094 0.00094 -1.63831 D32 0.30202 0.00002 0.00000 0.00129 0.00129 0.30331 D33 2.91467 -0.00003 0.00000 -0.00077 -0.00077 2.91390 D34 0.00163 -0.00002 0.00000 -0.00123 -0.00123 0.00039 D35 -2.16928 -0.00001 0.00000 -0.00090 -0.00090 -2.17018 D36 2.09809 -0.00001 0.00000 -0.00092 -0.00092 2.09717 D37 -2.09509 0.00000 0.00000 -0.00104 -0.00104 -2.09613 D38 2.01719 0.00000 0.00000 -0.00071 -0.00071 2.01648 D39 0.00138 0.00000 0.00000 -0.00073 -0.00073 0.00065 D40 2.17206 0.00000 0.00000 -0.00085 -0.00085 2.17121 D41 0.00115 0.00001 0.00000 -0.00052 -0.00052 0.00063 D42 -2.01466 0.00000 0.00000 -0.00054 -0.00054 -2.01520 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.253002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679379 0.170598 -0.849777 2 1 0 -1.427061 0.063195 -0.085915 3 1 0 -0.393307 1.184589 -1.057916 4 6 0 0.866422 -0.421906 0.506535 5 1 0 1.450204 0.477954 0.559383 6 1 0 0.156786 -0.543849 1.303773 7 6 0 -0.607809 -0.778799 -1.850828 8 1 0 -0.007790 -0.546167 -2.713644 9 6 0 1.399891 -1.548314 -0.089367 10 1 0 2.256511 -1.413763 -0.727114 11 6 0 -0.887267 -2.109934 -1.609278 12 1 0 -1.647439 -2.358049 -0.891947 13 1 0 -0.759483 -2.830738 -2.395045 14 6 0 0.658777 -2.702575 -0.253357 15 1 0 1.084698 -3.537060 -0.778283 16 1 0 -0.063879 -2.965735 0.496650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074268 0.000000 3 H 1.073935 1.808579 0.000000 4 C 2.140127 2.417930 2.572012 0.000000 5 H 2.572027 2.977766 2.552160 1.073937 0.000000 6 H 2.418137 2.192786 2.977864 1.074264 1.808625 7 C 1.381513 2.120153 2.128289 2.803192 3.409393 8 H 2.106842 3.048051 2.426021 3.339047 3.726564 9 C 2.802899 3.254018 3.409165 1.381479 2.128184 10 H 3.338368 4.020106 3.725910 2.106661 2.425654 11 C 2.412652 2.708230 3.376667 3.225140 4.106583 12 H 2.707947 2.561382 3.761739 3.467549 4.443496 13 H 3.376727 3.761993 4.247923 4.106726 4.955683 14 C 3.225137 3.468176 4.106610 2.412883 3.376783 15 H 4.106557 4.444114 4.955468 3.376772 4.247738 16 H 3.468183 3.372249 4.444141 2.708620 3.762362 6 7 8 9 10 6 H 0.000000 7 C 3.254430 0.000000 8 H 4.020788 1.076379 0.000000 9 C 2.120165 2.779524 3.142084 0.000000 10 H 3.047967 3.141694 3.134658 1.076394 0.000000 11 C 3.468219 1.381436 2.106768 2.802969 3.338594 12 H 3.371608 2.119979 3.047941 3.253617 4.019909 13 H 4.444172 2.128293 2.426069 3.409348 3.726396 14 C 2.708643 2.803047 3.338775 1.381471 2.106712 15 H 3.762352 3.409243 3.726203 2.128160 2.425728 16 H 2.562357 3.254105 4.020378 2.120170 3.048020 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.073925 1.808646 0.000000 14 C 2.140093 2.417670 2.571909 0.000000 15 H 2.572136 2.977844 2.552217 1.073928 0.000000 16 H 2.417705 2.192064 2.977245 1.074241 1.808617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069859 1.206489 0.178313 2 1 0 -1.096130 1.281107 1.249664 3 1 0 -1.275747 2.124064 -0.340342 4 6 0 1.070268 1.206284 0.178448 5 1 0 1.276413 2.123728 -0.340340 6 1 0 1.096656 1.280935 1.249790 7 6 0 -1.389816 0.000112 -0.414021 8 1 0 -1.567577 0.000021 -1.475620 9 6 0 1.389708 -0.000163 -0.413943 10 1 0 1.567081 -0.000053 -1.475622 11 6 0 -1.070206 -1.206162 0.178530 12 1 0 -1.096046 -1.280275 1.249897 13 1 0 -1.276388 -2.123859 -0.339771 14 6 0 1.069887 -1.206599 0.178246 15 1 0 1.275829 -2.124010 -0.340663 16 1 0 1.096018 -1.281421 1.249560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348250 3.7585077 2.3801248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8275578082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802411 A.U. after 10 cycles Convg = 0.2195D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036905 -0.000016881 -0.000014374 2 1 0.000018472 -0.000010294 -0.000005578 3 1 -0.000012458 -0.000000490 -0.000016621 4 6 -0.000011494 -0.000013115 -0.000050280 5 1 0.000006433 -0.000008510 0.000014297 6 1 -0.000004713 0.000001082 -0.000020798 7 6 -0.000077704 0.000024532 0.000031849 8 1 0.000019714 -0.000008896 0.000032021 9 6 -0.000000449 -0.000030842 0.000057822 10 1 -0.000030822 -0.000003115 -0.000007498 11 6 0.000031483 0.000016965 -0.000005703 12 1 -0.000007211 -0.000011209 -0.000005976 13 1 -0.000015623 0.000010586 -0.000014603 14 6 0.000038104 0.000053696 -0.000007825 15 1 0.000002515 -0.000007767 0.000006120 16 1 0.000006849 0.000004257 0.000007147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077704 RMS 0.000023953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058082 RMS 0.000013717 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15410 0.00218 0.01099 0.01681 0.02008 Eigenvalues --- 0.02057 0.03216 0.04191 0.05200 0.05957 Eigenvalues --- 0.06188 0.06374 0.06456 0.06791 0.07276 Eigenvalues --- 0.07780 0.08056 0.08256 0.08663 0.08798 Eigenvalues --- 0.09741 0.10613 0.11653 0.14969 0.15035 Eigenvalues --- 0.15860 0.19244 0.23577 0.34353 0.34361 Eigenvalues --- 0.34434 0.34440 0.34450 0.34486 0.34543 Eigenvalues --- 0.34590 0.34599 0.35638 0.38610 0.40531 Eigenvalues --- 0.41799 0.519691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R7 1 0.59041 -0.58470 0.16901 0.16406 -0.15434 R4 D12 D13 D18 D19 1 -0.15250 -0.14477 -0.12313 0.12290 0.11470 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00707 -0.00516 -0.00003 -0.15410 2 R2 -0.00797 -0.00593 -0.00001 0.00218 3 R3 0.35255 0.59041 0.00001 0.01099 4 R4 -0.03613 -0.15250 -0.00001 0.01681 5 R5 -0.00779 -0.00447 -0.00001 0.02008 6 R6 -0.00725 -0.00379 -0.00002 0.02057 7 R7 -0.06333 -0.15434 0.00003 0.03216 8 R8 -0.00393 0.01505 0.00001 0.04191 9 R9 0.02152 0.16406 0.00000 0.05200 10 R10 -0.00393 0.01491 0.00000 0.05957 11 R11 0.03993 0.16901 0.00000 0.06188 12 R12 -0.00239 0.00182 0.00000 0.06374 13 R13 -0.00205 -0.00100 -0.00001 0.06456 14 R14 -0.51306 -0.58470 -0.00001 0.06791 15 R15 -0.00186 -0.00201 0.00001 0.07276 16 R16 -0.00258 -0.00220 -0.00001 0.07780 17 A1 0.01708 0.01064 0.00000 0.08056 18 A2 -0.06427 -0.04440 -0.00001 0.08256 19 A3 0.02325 0.02721 0.00001 0.08663 20 A4 -0.03777 -0.03674 -0.00001 0.08798 21 A5 0.01728 0.05231 -0.00001 0.09741 22 A6 -0.01245 -0.09549 -0.00001 0.10613 23 A7 -0.04883 -0.01429 0.00004 0.11653 24 A8 0.01771 -0.07915 0.00000 0.14969 25 A9 0.00223 -0.09610 0.00001 0.15035 26 A10 -0.12928 0.00303 -0.00002 0.15860 27 A11 0.07915 0.05161 -0.00001 0.19244 28 A12 0.05898 0.04136 0.00004 0.23577 29 A13 -0.01744 0.02077 0.00000 0.34353 30 A14 -0.01406 -0.03875 -0.00001 0.34361 31 A15 -0.00315 0.02334 -0.00001 0.34434 32 A16 0.00725 0.01072 -0.00001 0.34440 33 A17 -0.01729 -0.02469 0.00000 0.34450 34 A18 -0.02547 0.01549 0.00000 0.34486 35 A19 0.04277 -0.01539 -0.00001 0.34543 36 A20 0.02601 -0.01713 0.00001 0.34590 37 A21 0.15876 0.10159 0.00000 0.34599 38 A22 -0.14171 -0.01334 -0.00003 0.35638 39 A23 -0.00929 0.01488 0.00001 0.38610 40 A24 -0.02365 -0.03052 0.00002 0.40531 41 A25 0.15718 0.11120 0.00003 0.41799 42 A26 -0.05141 -0.02864 -0.00008 0.51969 43 A27 0.00241 -0.01113 0.000001000.00000 44 A28 0.02730 -0.03198 0.000001000.00000 45 A29 -0.06878 -0.00312 0.000001000.00000 46 A30 -0.01360 -0.00076 0.000001000.00000 47 D1 0.06278 0.01219 0.000001000.00000 48 D2 -0.07170 -0.00450 0.000001000.00000 49 D3 -0.00480 -0.00032 0.000001000.00000 50 D4 0.06110 0.00855 0.000001000.00000 51 D5 -0.07339 -0.00813 0.000001000.00000 52 D6 -0.00648 -0.00396 0.000001000.00000 53 D7 0.05925 0.01258 0.000001000.00000 54 D8 -0.07524 -0.00410 0.000001000.00000 55 D9 -0.00833 0.00007 0.000001000.00000 56 D10 -0.00377 0.04395 0.000001000.00000 57 D11 -0.10893 0.06559 0.000001000.00000 58 D12 -0.12746 -0.14477 0.000001000.00000 59 D13 -0.23263 -0.12313 0.000001000.00000 60 D14 -0.07991 -0.05681 0.000001000.00000 61 D15 -0.18507 -0.03517 0.000001000.00000 62 D16 0.08770 0.06214 0.000001000.00000 63 D17 0.19986 0.05394 0.000001000.00000 64 D18 0.10925 0.12290 0.000001000.00000 65 D19 0.22141 0.11470 0.000001000.00000 66 D20 0.12955 -0.07563 0.000001000.00000 67 D21 0.24171 -0.08383 0.000001000.00000 68 D22 0.21012 -0.00403 0.000001000.00000 69 D23 0.01776 -0.10249 0.000001000.00000 70 D24 0.11236 -0.07722 0.000001000.00000 71 D25 0.10205 0.01709 0.000001000.00000 72 D26 -0.09031 -0.08137 0.000001000.00000 73 D27 0.00429 -0.05610 0.000001000.00000 74 D28 -0.10795 0.03778 0.000001000.00000 75 D29 0.01204 0.06247 0.000001000.00000 76 D30 -0.12079 -0.02120 0.000001000.00000 77 D31 -0.00243 0.03054 0.000001000.00000 78 D32 0.11755 0.05523 0.000001000.00000 79 D33 -0.01528 -0.02843 0.000001000.00000 80 D34 -0.00876 0.02596 0.000001000.00000 81 D35 -0.02640 0.02660 0.000001000.00000 82 D36 -0.00003 0.03194 0.000001000.00000 83 D37 -0.07697 0.02082 0.000001000.00000 84 D38 -0.09461 0.02146 0.000001000.00000 85 D39 -0.06823 0.02679 0.000001000.00000 86 D40 0.07337 0.03477 0.000001000.00000 87 D41 0.05573 0.03541 0.000001000.00000 88 D42 0.08211 0.04075 0.000001000.00000 RFO step: Lambda0=6.143922912D-09 Lambda=-2.00752302D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076681 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04425 -0.00002 0.00000 0.00024 0.00024 4.04449 R4 2.61068 -0.00006 0.00000 -0.00030 -0.00030 2.61038 R5 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R6 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R7 2.61062 -0.00004 0.00000 -0.00018 -0.00018 2.61043 R8 2.03406 -0.00002 0.00000 -0.00004 -0.00004 2.03402 R9 2.61053 -0.00002 0.00000 0.00011 0.00011 2.61064 R10 2.03409 -0.00002 0.00000 -0.00007 -0.00007 2.03402 R11 2.61060 -0.00006 0.00000 -0.00005 -0.00005 2.61055 R12 2.03001 0.00000 0.00000 0.00004 0.00004 2.03005 R13 2.02942 0.00000 0.00000 0.00003 0.00003 2.02945 R14 4.04419 0.00002 0.00000 -0.00051 -0.00051 4.04368 R15 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R16 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 A1 2.00160 0.00001 0.00000 0.00012 0.00012 2.00172 A2 1.59520 -0.00001 0.00000 -0.00019 -0.00019 1.59501 A3 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07438 A4 1.76382 0.00002 0.00000 0.00010 0.00010 1.76392 A5 2.08820 -0.00001 0.00000 0.00004 0.00004 2.08824 A6 1.80446 0.00000 0.00000 -0.00017 -0.00017 1.80429 A7 1.76383 0.00001 0.00000 0.00026 0.00026 1.76409 A8 1.59542 -0.00001 0.00000 -0.00055 -0.00055 1.59487 A9 1.80420 0.00001 0.00000 0.00014 0.00014 1.80434 A10 2.00168 0.00000 0.00000 0.00003 0.00003 2.00172 A11 2.08807 -0.00001 0.00000 -0.00002 -0.00002 2.08805 A12 2.07447 0.00000 0.00000 0.00005 0.00005 2.07452 A13 2.05013 -0.00002 0.00000 -0.00030 -0.00030 2.04984 A14 2.12353 0.00003 0.00000 0.00035 0.00035 2.12387 A15 2.05013 -0.00001 0.00000 -0.00028 -0.00028 2.04985 A16 2.04987 0.00000 0.00000 0.00002 0.00002 2.04989 A17 2.12387 0.00001 0.00000 0.00004 0.00004 2.12391 A18 2.04997 -0.00001 0.00000 -0.00015 -0.00015 2.04982 A19 2.07427 0.00000 0.00000 0.00011 0.00011 2.07438 A20 2.08833 0.00000 0.00000 -0.00041 -0.00041 2.08793 A21 1.80440 -0.00001 0.00000 0.00016 0.00016 1.80455 A22 2.00178 0.00000 0.00000 -0.00023 -0.00023 2.00155 A23 1.59497 0.00000 0.00000 0.00037 0.00037 1.59534 A24 1.76374 0.00002 0.00000 0.00054 0.00054 1.76428 A25 1.80430 0.00000 0.00000 0.00006 0.00006 1.80436 A26 2.08806 -0.00001 0.00000 0.00000 0.00000 2.08806 A27 2.07452 0.00000 0.00000 -0.00027 -0.00027 2.07425 A28 1.76400 0.00001 0.00000 0.00012 0.00012 1.76412 A29 1.59501 0.00000 0.00000 0.00063 0.00063 1.59564 A30 2.00172 0.00000 0.00000 -0.00014 -0.00014 2.00158 D1 -2.01591 0.00000 0.00000 -0.00093 -0.00093 -2.01684 D2 -0.00004 0.00000 0.00000 -0.00099 -0.00099 -0.00103 D3 2.09679 0.00000 0.00000 -0.00107 -0.00107 2.09572 D4 -0.00017 0.00000 0.00000 -0.00084 -0.00084 -0.00101 D5 2.01570 0.00000 0.00000 -0.00090 -0.00090 2.01480 D6 -2.17066 0.00000 0.00000 -0.00098 -0.00098 -2.17164 D7 2.17055 0.00000 0.00000 -0.00082 -0.00082 2.16972 D8 -2.09677 0.00000 0.00000 -0.00089 -0.00089 -2.09765 D9 0.00006 0.00000 0.00000 -0.00097 -0.00097 -0.00091 D10 2.91339 0.00001 0.00000 0.00127 0.00127 2.91466 D11 -0.60096 0.00000 0.00000 0.00052 0.00052 -0.60044 D12 0.30304 0.00002 0.00000 0.00095 0.00095 0.30399 D13 3.07187 0.00000 0.00000 0.00021 0.00021 3.07208 D14 -1.63853 0.00000 0.00000 0.00093 0.00093 -1.63760 D15 1.13030 -0.00001 0.00000 0.00019 0.00019 1.13049 D16 1.63815 -0.00001 0.00000 0.00035 0.00035 1.63850 D17 -1.13042 0.00001 0.00000 0.00066 0.00066 -1.12976 D18 -0.30319 -0.00002 0.00000 -0.00007 -0.00007 -0.30326 D19 -3.07176 0.00000 0.00000 0.00025 0.00025 -3.07152 D20 -2.91364 -0.00002 0.00000 -0.00021 -0.00021 -2.91385 D21 0.60097 0.00000 0.00000 0.00011 0.00011 0.60108 D22 0.60042 0.00001 0.00000 0.00135 0.00135 0.60177 D23 -3.07199 -0.00001 0.00000 0.00020 0.00020 -3.07179 D24 -1.13049 0.00001 0.00000 0.00078 0.00078 -1.12971 D25 -2.91393 0.00000 0.00000 0.00060 0.00060 -2.91333 D26 -0.30316 -0.00002 0.00000 -0.00055 -0.00055 -0.30370 D27 1.63834 0.00000 0.00000 0.00004 0.00004 1.63838 D28 1.13025 -0.00002 0.00000 0.00044 0.00044 1.13068 D29 3.07186 -0.00001 0.00000 0.00062 0.00062 3.07248 D30 -0.60073 -0.00002 0.00000 -0.00026 -0.00026 -0.60099 D31 -1.63831 -0.00001 0.00000 0.00072 0.00072 -1.63759 D32 0.30331 0.00001 0.00000 0.00090 0.00090 0.30421 D33 2.91390 0.00000 0.00000 0.00002 0.00002 2.91392 D34 0.00039 -0.00001 0.00000 -0.00133 -0.00133 -0.00093 D35 -2.17018 -0.00001 0.00000 -0.00140 -0.00140 -2.17158 D36 2.09717 -0.00001 0.00000 -0.00142 -0.00142 2.09575 D37 -2.09613 -0.00001 0.00000 -0.00157 -0.00157 -2.09770 D38 2.01648 -0.00001 0.00000 -0.00165 -0.00165 2.01484 D39 0.00065 -0.00001 0.00000 -0.00166 -0.00166 -0.00101 D40 2.17121 -0.00001 0.00000 -0.00148 -0.00148 2.16972 D41 0.00063 -0.00001 0.00000 -0.00156 -0.00156 -0.00093 D42 -2.01520 -0.00001 0.00000 -0.00158 -0.00158 -2.01678 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002441 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-9.729407D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679769 0.170493 -0.849469 2 1 0 -1.426960 0.062424 -0.085259 3 1 0 -0.394297 1.184670 -1.057516 4 6 0 0.866905 -0.421735 0.506166 5 1 0 1.450983 0.477957 0.558518 6 1 0 0.157341 -0.543105 1.303520 7 6 0 -0.608019 -0.778620 -1.850556 8 1 0 -0.007600 -0.545652 -2.712974 9 6 0 1.399854 -1.548453 -0.089391 10 1 0 2.256293 -1.414420 -0.727429 11 6 0 -0.886868 -2.110050 -1.609606 12 1 0 -1.647722 -2.358951 -0.893239 13 1 0 -0.758540 -2.830139 -2.395958 14 6 0 0.658321 -2.702464 -0.253036 15 1 0 1.084131 -3.537469 -0.777249 16 1 0 -0.064178 -2.965038 0.497348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808621 0.000000 4 C 2.140252 2.417852 2.572211 0.000000 5 H 2.572366 2.978200 2.552659 1.073934 0.000000 6 H 2.417713 2.192118 2.977247 1.074236 1.808620 7 C 1.381354 2.119975 2.128167 2.803017 3.409122 8 H 2.106496 3.047823 2.425715 3.338110 3.725305 9 C 2.803092 3.253585 3.409722 1.381382 2.128083 10 H 3.338758 4.019926 3.726910 2.106557 2.425546 11 C 2.412795 2.708316 3.376775 3.225309 4.106591 12 H 2.708679 2.562153 3.762355 3.469076 4.444954 13 H 3.376629 3.762052 4.247680 4.106677 4.955241 14 C 3.224918 3.467153 4.106702 2.412803 3.376686 15 H 4.106767 4.443383 4.956096 3.376705 4.247646 16 H 3.467625 3.370776 4.443721 2.708391 3.762136 6 7 8 9 10 6 H 0.000000 7 C 3.254142 0.000000 8 H 4.019880 1.076355 0.000000 9 C 2.120086 2.779550 3.141612 0.000000 10 H 3.047876 3.141646 3.134064 1.076358 0.000000 11 C 3.468716 1.381492 2.106626 2.802774 3.337904 12 H 3.373618 2.120114 3.047866 3.254350 4.020070 13 H 4.444716 2.128110 2.425549 3.409051 3.725247 14 C 2.708630 2.803009 3.338649 1.381445 2.106566 15 H 3.762280 3.409781 3.726912 2.128148 2.425651 16 H 2.562175 3.254050 4.020298 2.119992 3.047800 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.073939 1.808542 0.000000 14 C 2.139823 2.417787 2.572141 0.000000 15 H 2.571999 2.977478 2.552639 1.073940 0.000000 16 H 2.418073 2.192871 2.978515 1.074257 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069776 1.206558 0.178776 2 1 0 -1.095342 1.280657 1.250152 3 1 0 -1.275952 2.124331 -0.339409 4 6 0 1.070476 1.206222 0.177911 5 1 0 1.276706 2.123375 -0.341353 6 1 0 1.096776 1.281411 1.249190 7 6 0 -1.389814 0.000515 -0.413824 8 1 0 -1.567064 0.000967 -1.475485 9 6 0 1.389736 -0.000468 -0.413857 10 1 0 1.566999 -0.000931 -1.475518 11 6 0 -1.070240 -1.206236 0.177906 12 1 0 -1.097037 -1.281495 1.249190 13 1 0 -1.276675 -2.123349 -0.341357 14 6 0 1.069583 -1.206580 0.178752 15 1 0 1.275963 -2.124271 -0.339513 16 1 0 1.095834 -1.280764 1.250122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349362 3.7586940 2.3801265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8316958925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802472 A.U. after 9 cycles Convg = 0.4920D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052596 0.000005889 -0.000040482 2 1 -0.000001299 0.000005204 0.000006690 3 1 0.000005751 -0.000004096 -0.000000282 4 6 0.000048664 -0.000034344 0.000024541 5 1 -0.000004510 0.000001717 0.000005230 6 1 -0.000007310 -0.000001605 -0.000002349 7 6 0.000022199 0.000048838 -0.000003645 8 1 0.000005702 0.000002275 -0.000012589 9 6 0.000043068 0.000069306 0.000020201 10 1 0.000006663 0.000007688 -0.000008948 11 6 0.000016467 -0.000063026 0.000052128 12 1 0.000012503 0.000001215 0.000009947 13 1 0.000000402 -0.000004669 0.000002664 14 6 -0.000074594 -0.000038352 -0.000033950 15 1 -0.000005124 0.000004382 -0.000007745 16 1 -0.000015986 -0.000000422 -0.000011411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074594 RMS 0.000027037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073233 RMS 0.000014475 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.15319 0.00338 0.01053 0.01625 0.01999 Eigenvalues --- 0.02023 0.03197 0.04172 0.05196 0.05951 Eigenvalues --- 0.06193 0.06375 0.06452 0.06793 0.07264 Eigenvalues --- 0.07779 0.08058 0.08263 0.08664 0.08791 Eigenvalues --- 0.09742 0.10617 0.11544 0.14969 0.15035 Eigenvalues --- 0.15851 0.19247 0.23625 0.34354 0.34362 Eigenvalues --- 0.34434 0.34439 0.34450 0.34487 0.34543 Eigenvalues --- 0.34592 0.34599 0.35663 0.38610 0.40556 Eigenvalues --- 0.41784 0.523891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R11 R9 R7 1 0.59342 -0.58342 0.16704 0.16401 -0.15702 R4 D12 D18 D19 D13 1 -0.15693 -0.12910 0.12297 0.11765 -0.11549 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00707 -0.00589 0.00010 -0.15319 2 R2 -0.00797 -0.00626 0.00001 0.00338 3 R3 0.35257 0.59342 0.00000 0.01053 4 R4 -0.03614 -0.15693 0.00000 0.01625 5 R5 -0.00778 -0.00483 0.00000 0.01999 6 R6 -0.00725 -0.00454 0.00001 0.02023 7 R7 -0.06333 -0.15702 -0.00002 0.03197 8 R8 -0.00394 0.01441 0.00000 0.04172 9 R9 0.02153 0.16401 -0.00001 0.05196 10 R10 -0.00394 0.01378 0.00003 0.05951 11 R11 0.03995 0.16704 -0.00002 0.06193 12 R12 -0.00238 0.00226 0.00000 0.06375 13 R13 -0.00205 -0.00069 0.00000 0.06452 14 R14 -0.51304 -0.58342 0.00001 0.06793 15 R15 -0.00185 -0.00184 0.00000 0.07264 16 R16 -0.00257 -0.00153 0.00000 0.07779 17 A1 0.01708 0.01318 -0.00001 0.08058 18 A2 -0.06426 -0.04895 0.00001 0.08263 19 A3 0.02322 0.02590 0.00001 0.08664 20 A4 -0.03773 -0.03430 0.00000 0.08791 21 A5 0.01728 0.05326 -0.00001 0.09742 22 A6 -0.01251 -0.09781 -0.00001 0.10617 23 A7 -0.04877 -0.00930 0.00000 0.11544 24 A8 0.01770 -0.09012 0.00000 0.14969 25 A9 0.00221 -0.09298 -0.00001 0.15035 26 A10 -0.12933 0.00399 0.00000 0.15851 27 A11 0.07915 0.05059 0.00001 0.19247 28 A12 0.05900 0.04263 -0.00003 0.23625 29 A13 -0.01750 0.01696 0.00000 0.34354 30 A14 -0.01409 -0.03388 0.00000 0.34362 31 A15 -0.00316 0.01987 0.00000 0.34434 32 A16 0.00721 0.01110 0.00000 0.34439 33 A17 -0.01724 -0.02390 0.00000 0.34450 34 A18 -0.02552 0.01351 0.00000 0.34487 35 A19 0.04273 -0.01232 0.00000 0.34543 36 A20 0.02594 -0.02253 0.00000 0.34592 37 A21 0.15874 0.10279 0.00000 0.34599 38 A22 -0.14178 -0.01510 0.00002 0.35663 39 A23 -0.00925 0.01490 -0.00001 0.38610 40 A24 -0.02358 -0.02359 -0.00004 0.40556 41 A25 0.15713 0.11104 0.00003 0.41784 42 A26 -0.05146 -0.02775 0.00004 0.52389 43 A27 0.00234 -0.01359 0.000001000.00000 44 A28 0.02735 -0.03218 0.000001000.00000 45 A29 -0.06867 0.00075 0.000001000.00000 46 A30 -0.01363 -0.00105 0.000001000.00000 47 D1 0.06266 -0.00611 0.000001000.00000 48 D2 -0.07185 -0.02370 0.000001000.00000 49 D3 -0.00493 -0.02080 0.000001000.00000 50 D4 0.06100 -0.00787 0.000001000.00000 51 D5 -0.07351 -0.02547 0.000001000.00000 52 D6 -0.00660 -0.02257 0.000001000.00000 53 D7 0.05913 -0.00269 0.000001000.00000 54 D8 -0.07538 -0.02029 0.000001000.00000 55 D9 -0.00846 -0.01738 0.000001000.00000 56 D10 -0.00357 0.06498 0.000001000.00000 57 D11 -0.10882 0.07858 0.000001000.00000 58 D12 -0.12730 -0.12910 0.000001000.00000 59 D13 -0.23255 -0.11549 0.000001000.00000 60 D14 -0.07974 -0.04299 0.000001000.00000 61 D15 -0.18499 -0.02939 0.000001000.00000 62 D16 0.08770 0.07013 0.000001000.00000 63 D17 0.19989 0.06480 0.000001000.00000 64 D18 0.10916 0.12297 0.000001000.00000 65 D19 0.22135 0.11765 0.000001000.00000 66 D20 0.12952 -0.07840 0.000001000.00000 67 D21 0.24172 -0.08373 0.000001000.00000 68 D22 0.21028 0.00982 0.000001000.00000 69 D23 0.01782 -0.09729 0.000001000.00000 70 D24 0.11243 -0.06515 0.000001000.00000 71 D25 0.10211 0.02283 0.000001000.00000 72 D26 -0.09035 -0.08428 0.000001000.00000 73 D27 0.00426 -0.05214 0.000001000.00000 74 D28 -0.10789 0.04481 0.000001000.00000 75 D29 0.01211 0.06958 0.000001000.00000 76 D30 -0.12079 -0.01783 0.000001000.00000 77 D31 -0.00235 0.03998 0.000001000.00000 78 D32 0.11765 0.06474 0.000001000.00000 79 D33 -0.01525 -0.02266 0.000001000.00000 80 D34 -0.00899 0.00413 0.000001000.00000 81 D35 -0.02662 0.00392 0.000001000.00000 82 D36 -0.00023 0.00871 0.000001000.00000 83 D37 -0.07726 -0.00448 0.000001000.00000 84 D38 -0.09488 -0.00469 0.000001000.00000 85 D39 -0.06850 0.00010 0.000001000.00000 86 D40 0.07319 0.01045 0.000001000.00000 87 D41 0.05556 0.01024 0.000001000.00000 88 D42 0.08195 0.01503 0.000001000.00000 RFO step: Lambda0=6.708766968D-08 Lambda=-1.02838899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050975 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R3 4.04449 0.00005 0.00000 -0.00037 -0.00037 4.04412 R4 2.61038 -0.00001 0.00000 0.00012 0.00012 2.61050 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R7 2.61043 -0.00002 0.00000 0.00008 0.00008 2.61051 R8 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R9 2.61064 0.00005 0.00000 -0.00006 -0.00006 2.61058 R10 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R11 2.61055 0.00007 0.00000 0.00001 0.00001 2.61056 R12 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R13 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R14 4.04368 -0.00007 0.00000 0.00016 0.00016 4.04384 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R16 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 A1 2.00172 0.00000 0.00000 -0.00006 -0.00006 2.00166 A2 1.59501 0.00000 0.00000 0.00005 0.00005 1.59506 A3 2.07438 0.00000 0.00000 0.00005 0.00005 2.07443 A4 1.76392 0.00000 0.00000 0.00009 0.00009 1.76401 A5 2.08824 0.00000 0.00000 -0.00012 -0.00012 2.08811 A6 1.80429 0.00000 0.00000 0.00012 0.00012 1.80441 A7 1.76409 0.00001 0.00000 -0.00008 -0.00008 1.76401 A8 1.59487 -0.00001 0.00000 0.00025 0.00025 1.59511 A9 1.80434 0.00000 0.00000 0.00002 0.00002 1.80436 A10 2.00172 0.00000 0.00000 -0.00003 -0.00003 2.00169 A11 2.08805 0.00000 0.00000 0.00006 0.00006 2.08811 A12 2.07452 0.00000 0.00000 -0.00013 -0.00013 2.07440 A13 2.04984 0.00001 0.00000 0.00004 0.00004 2.04988 A14 2.12387 -0.00002 0.00000 -0.00005 -0.00005 2.12383 A15 2.04985 0.00000 0.00000 0.00003 0.00003 2.04987 A16 2.04989 0.00001 0.00000 0.00001 0.00001 2.04991 A17 2.12391 -0.00002 0.00000 -0.00010 -0.00010 2.12381 A18 2.04982 0.00001 0.00000 0.00007 0.00007 2.04988 A19 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A20 2.08793 0.00000 0.00000 0.00011 0.00011 2.08804 A21 1.80455 0.00001 0.00000 -0.00008 -0.00008 1.80447 A22 2.00155 0.00000 0.00000 0.00009 0.00009 2.00163 A23 1.59534 -0.00001 0.00000 -0.00010 -0.00010 1.59524 A24 1.76428 -0.00001 0.00000 -0.00021 -0.00021 1.76407 A25 1.80436 0.00002 0.00000 0.00004 0.00004 1.80440 A26 2.08806 0.00000 0.00000 0.00002 0.00002 2.08808 A27 2.07425 0.00000 0.00000 0.00009 0.00009 2.07434 A28 1.76412 -0.00001 0.00000 -0.00004 -0.00004 1.76408 A29 1.59564 -0.00002 0.00000 -0.00031 -0.00031 1.59533 A30 2.00158 0.00000 0.00000 0.00004 0.00004 2.00162 D1 -2.01684 0.00001 0.00000 0.00096 0.00096 -2.01588 D2 -0.00103 0.00000 0.00000 0.00097 0.00097 -0.00005 D3 2.09572 0.00000 0.00000 0.00092 0.00092 2.09663 D4 -0.00101 0.00000 0.00000 0.00092 0.00092 -0.00009 D5 2.01480 0.00000 0.00000 0.00093 0.00093 2.01573 D6 -2.17164 0.00000 0.00000 0.00088 0.00088 -2.17077 D7 2.16972 0.00001 0.00000 0.00087 0.00087 2.17060 D8 -2.09765 0.00000 0.00000 0.00089 0.00089 -2.09676 D9 -0.00091 0.00000 0.00000 0.00083 0.00083 -0.00008 D10 2.91466 0.00000 0.00000 -0.00059 -0.00059 2.91407 D11 -0.60044 0.00000 0.00000 -0.00052 -0.00052 -0.60095 D12 0.30399 -0.00001 0.00000 -0.00030 -0.00030 0.30369 D13 3.07208 0.00000 0.00000 -0.00023 -0.00023 3.07185 D14 -1.63760 0.00000 0.00000 -0.00044 -0.00044 -1.63804 D15 1.13049 0.00000 0.00000 -0.00037 -0.00037 1.13012 D16 1.63850 0.00001 0.00000 -0.00044 -0.00044 1.63806 D17 -1.12976 0.00001 0.00000 -0.00040 -0.00040 -1.13016 D18 -0.30326 0.00000 0.00000 -0.00038 -0.00038 -0.30364 D19 -3.07152 0.00000 0.00000 -0.00034 -0.00034 -3.07186 D20 -2.91385 0.00000 0.00000 -0.00017 -0.00017 -2.91402 D21 0.60108 0.00000 0.00000 -0.00013 -0.00013 0.60094 D22 0.60177 -0.00001 0.00000 -0.00049 -0.00049 0.60127 D23 -3.07179 0.00000 0.00000 -0.00005 -0.00005 -3.07184 D24 -1.12971 -0.00001 0.00000 -0.00032 -0.00032 -1.13003 D25 -2.91333 -0.00001 0.00000 -0.00042 -0.00042 -2.91375 D26 -0.30370 0.00000 0.00000 0.00002 0.00002 -0.30368 D27 1.63838 0.00000 0.00000 -0.00025 -0.00025 1.63813 D28 1.13068 0.00000 0.00000 -0.00039 -0.00039 1.13029 D29 3.07248 0.00000 0.00000 -0.00040 -0.00040 3.07208 D30 -0.60099 0.00001 0.00000 -0.00008 -0.00008 -0.60107 D31 -1.63759 0.00000 0.00000 -0.00034 -0.00034 -1.63793 D32 0.30421 0.00000 0.00000 -0.00035 -0.00035 0.30386 D33 2.91392 0.00001 0.00000 -0.00003 -0.00003 2.91389 D34 -0.00093 0.00000 0.00000 0.00077 0.00077 -0.00016 D35 -2.17158 0.00000 0.00000 0.00075 0.00075 -2.17083 D36 2.09575 0.00001 0.00000 0.00078 0.00078 2.09654 D37 -2.09770 0.00000 0.00000 0.00081 0.00081 -2.09688 D38 2.01484 0.00000 0.00000 0.00079 0.00079 2.01563 D39 -0.00101 0.00000 0.00000 0.00082 0.00082 -0.00019 D40 2.16972 0.00000 0.00000 0.00077 0.00077 2.17050 D41 -0.00093 0.00000 0.00000 0.00075 0.00075 -0.00017 D42 -2.01678 0.00001 0.00000 0.00078 0.00078 -2.01599 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.787723D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1403 1.5481 3.3639 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3815 1.3335 1.5042 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1398 3.3639 1.5481 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.69 106.6561 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3874 112.9205 112.0107 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.8531 113.037 121.6515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0649 111.4174 98.0286 -DE/DX = 0.0 ! ! A5 A(3,1,7) 119.6471 112.9146 121.8691 -DE/DX = 0.0 ! ! A6 A(4,1,7) 103.378 100.0 60.9893 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.075 111.4174 112.0107 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3791 112.9205 98.0286 -DE/DX = 0.0 ! ! A9 A(1,4,9) 103.3811 100.0 60.9893 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.69 106.6561 116.4789 -DE/DX = 0.0 ! ! A11 A(5,4,9) 119.6366 112.9146 121.6515 -DE/DX = 0.0 ! ! A12 A(6,4,9) 118.8614 113.037 121.8691 -DE/DX = 0.0 ! ! A13 A(1,7,8) 117.4471 115.7286 118.981 -DE/DX = 0.0 ! ! A14 A(1,7,11) 121.6889 125.2857 125.2857 -DE/DX = 0.0 ! ! A15 A(8,7,11) 117.4477 118.981 115.7286 -DE/DX = 0.0 ! ! A16 A(4,9,10) 117.4502 115.7286 118.981 -DE/DX = 0.0 ! ! A17 A(4,9,14) 121.691 125.2857 125.2857 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.4459 118.981 115.7286 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8531 121.6515 112.9146 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6294 121.8691 113.037 -DE/DX = 0.0 ! ! A21 A(7,11,14) 103.3934 60.9893 100.0 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.6801 116.4789 106.6561 -DE/DX = 0.0 ! ! A23 A(12,11,14) 91.4061 112.0107 111.4174 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.0857 98.0286 112.9205 -DE/DX = 0.0 ! ! A25 A(9,14,11) 103.382 60.9893 100.0 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.6369 121.8691 112.9146 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.8457 121.6515 113.037 -DE/DX = 0.0 ! ! A28 A(11,14,15) 101.0764 98.0286 111.4174 -DE/DX = 0.0 ! ! A29 A(11,14,16) 91.4235 112.0107 112.9205 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.682 116.4789 106.6561 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.5562 -120.009 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0588 0.0 -122.8676 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 120.0758 120.3966 115.0264 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.058 0.0 122.8676 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.4394 120.009 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -124.426 -119.5943 -122.106 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 124.316 119.5943 -115.0264 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -120.1866 -120.3966 122.106 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -0.052 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 166.9976 179.0752 -179.8958 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -34.4026 -1.7241 -0.7189 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 17.4173 57.8834 0.387 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 176.0171 -122.9159 179.5638 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -93.8275 -60.6125 -80.597 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 64.7723 118.5882 98.5798 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 93.879 60.6125 80.597 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -64.7305 -118.5882 -98.5798 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -17.3755 -57.8834 179.8958 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) -175.985 122.9159 0.7189 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -166.9513 -179.0752 -0.387 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 34.4392 1.7241 -179.5638 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 34.4787 0.7189 122.9159 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -176.0007 -179.5638 1.7241 -DE/DX = 0.0 ! ! D24 D(1,7,11,14) -64.7277 -98.5798 -118.5882 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -166.9216 179.8958 -57.8834 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -17.401 -0.387 -179.0752 -DE/DX = 0.0 ! ! D27 D(8,7,11,14) 93.872 80.597 60.6125 -DE/DX = 0.0 ! ! D28 D(4,9,14,11) 64.7834 98.5798 118.5882 -DE/DX = 0.0 ! ! D29 D(4,9,14,15) 176.0404 179.5638 -122.9159 -DE/DX = 0.0 ! ! D30 D(4,9,14,16) -34.4343 -0.7189 -1.7241 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -93.827 -80.597 -60.6125 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 17.43 0.387 57.8834 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 166.9552 -179.8958 179.0752 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) -0.0534 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) -124.4226 -122.106 -119.5943 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) 120.0779 115.0264 120.3966 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.1892 -115.0264 119.5943 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 115.4416 122.8676 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -0.0579 0.0 -120.009 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.316 122.106 -120.3966 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -0.0532 0.0 120.009 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -115.5527 -122.8676 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679769 0.170493 -0.849469 2 1 0 -1.426960 0.062424 -0.085259 3 1 0 -0.394297 1.184670 -1.057516 4 6 0 0.866905 -0.421735 0.506166 5 1 0 1.450983 0.477957 0.558518 6 1 0 0.157341 -0.543105 1.303520 7 6 0 -0.608019 -0.778620 -1.850556 8 1 0 -0.007600 -0.545652 -2.712974 9 6 0 1.399854 -1.548453 -0.089391 10 1 0 2.256293 -1.414420 -0.727429 11 6 0 -0.886868 -2.110050 -1.609606 12 1 0 -1.647722 -2.358951 -0.893239 13 1 0 -0.758540 -2.830139 -2.395958 14 6 0 0.658321 -2.702464 -0.253036 15 1 0 1.084131 -3.537469 -0.777249 16 1 0 -0.064178 -2.965038 0.497348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808621 0.000000 4 C 2.140252 2.417852 2.572211 0.000000 5 H 2.572366 2.978200 2.552659 1.073934 0.000000 6 H 2.417713 2.192118 2.977247 1.074236 1.808620 7 C 1.381354 2.119975 2.128167 2.803017 3.409122 8 H 2.106496 3.047823 2.425715 3.338110 3.725305 9 C 2.803092 3.253585 3.409722 1.381382 2.128083 10 H 3.338758 4.019926 3.726910 2.106557 2.425546 11 C 2.412795 2.708316 3.376775 3.225309 4.106591 12 H 2.708679 2.562153 3.762355 3.469076 4.444954 13 H 3.376629 3.762052 4.247680 4.106677 4.955241 14 C 3.224918 3.467153 4.106702 2.412803 3.376686 15 H 4.106767 4.443383 4.956096 3.376705 4.247646 16 H 3.467625 3.370776 4.443721 2.708391 3.762136 6 7 8 9 10 6 H 0.000000 7 C 3.254142 0.000000 8 H 4.019880 1.076355 0.000000 9 C 2.120086 2.779550 3.141612 0.000000 10 H 3.047876 3.141646 3.134064 1.076358 0.000000 11 C 3.468716 1.381492 2.106626 2.802774 3.337904 12 H 3.373618 2.120114 3.047866 3.254350 4.020070 13 H 4.444716 2.128110 2.425549 3.409051 3.725247 14 C 2.708630 2.803009 3.338649 1.381445 2.106566 15 H 3.762280 3.409781 3.726912 2.128148 2.425651 16 H 2.562175 3.254050 4.020298 2.119992 3.047800 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.073939 1.808542 0.000000 14 C 2.139823 2.417787 2.572141 0.000000 15 H 2.571999 2.977478 2.552639 1.073940 0.000000 16 H 2.418073 2.192871 2.978515 1.074257 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069776 1.206558 0.178776 2 1 0 -1.095342 1.280657 1.250152 3 1 0 -1.275952 2.124331 -0.339409 4 6 0 1.070476 1.206222 0.177911 5 1 0 1.276706 2.123375 -0.341353 6 1 0 1.096776 1.281411 1.249190 7 6 0 -1.389814 0.000515 -0.413824 8 1 0 -1.567064 0.000967 -1.475485 9 6 0 1.389736 -0.000468 -0.413857 10 1 0 1.566999 -0.000931 -1.475518 11 6 0 -1.070240 -1.206236 0.177906 12 1 0 -1.097037 -1.281495 1.249190 13 1 0 -1.276675 -2.123349 -0.341357 14 6 0 1.069583 -1.206580 0.178752 15 1 0 1.275963 -2.124271 -0.339513 16 1 0 1.095834 -1.280764 1.250122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349362 3.7586940 2.3801265 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03911 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52287 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26438 0.28743 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37640 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43029 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59315 0.63308 0.84102 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08306 1.09477 1.12986 1.16178 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31747 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37354 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61229 1.78590 Alpha virt. eigenvalues -- 1.84865 1.86655 1.97392 2.11063 2.63468 Alpha virt. eigenvalues -- 2.69560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342061 0.395198 0.392464 0.080990 -0.009473 -0.016272 2 H 0.395198 0.477443 -0.023482 -0.016276 0.000227 -0.001575 3 H 0.392464 -0.023482 0.468305 -0.009484 -0.000081 0.000225 4 C 0.080990 -0.016276 -0.009484 5.342110 0.392467 0.395195 5 H -0.009473 0.000227 -0.000081 0.392467 0.468334 -0.023484 6 H -0.016272 -0.001575 0.000225 0.395195 -0.023484 0.477398 7 C 0.439365 -0.054321 -0.044223 -0.032977 0.000417 -0.000076 8 H -0.043485 0.002375 -0.002369 0.000472 -0.000007 -0.000006 9 C -0.032971 -0.000076 0.000416 0.439374 -0.044242 -0.054298 10 H 0.000474 -0.000006 -0.000007 -0.043472 -0.002371 0.002374 11 C -0.105792 0.000911 0.003245 -0.020009 0.000120 0.000332 12 H 0.000907 0.001745 -0.000029 0.000331 -0.000004 -0.000069 13 H 0.003248 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 14 C -0.020006 0.000333 0.000120 -0.105788 0.003246 0.000909 15 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 16 H 0.000333 -0.000069 -0.000004 0.000910 -0.000029 0.001745 7 8 9 10 11 12 1 C 0.439365 -0.043485 -0.032971 0.000474 -0.105792 0.000907 2 H -0.054321 0.002375 -0.000076 -0.000006 0.000911 0.001745 3 H -0.044223 -0.002369 0.000416 -0.000007 0.003245 -0.000029 4 C -0.032977 0.000472 0.439374 -0.043472 -0.020009 0.000331 5 H 0.000417 -0.000007 -0.044242 -0.002371 0.000120 -0.000004 6 H -0.000076 -0.000006 -0.054298 0.002374 0.000332 -0.000069 7 C 5.282004 0.407761 -0.086037 -0.000293 0.439089 -0.054292 8 H 0.407761 0.469769 -0.000293 0.000041 -0.043473 0.002374 9 C -0.086037 -0.000293 5.282006 0.407761 -0.033015 -0.000075 10 H -0.000293 0.000041 0.407761 0.469755 0.000474 -0.000006 11 C 0.439089 -0.043473 -0.033015 0.000474 5.342075 0.395171 12 H -0.054292 0.002374 -0.000075 -0.000006 0.395171 0.477433 13 H -0.044241 -0.002373 0.000418 -0.000007 0.392458 -0.023491 14 C -0.033003 0.000477 0.439064 -0.043481 0.081401 -0.016279 15 H 0.000417 -0.000007 -0.044230 -0.002371 -0.009504 0.000226 16 H -0.000074 -0.000006 -0.054319 0.002375 -0.016278 -0.001573 13 14 15 16 1 C 0.003248 -0.020006 0.000120 0.000333 2 H -0.000029 0.000333 -0.000004 -0.000069 3 H -0.000059 0.000120 -0.000001 -0.000004 4 C 0.000120 -0.105788 0.003247 0.000910 5 H -0.000001 0.003246 -0.000059 -0.000029 6 H -0.000004 0.000909 -0.000029 0.001745 7 C -0.044241 -0.033003 0.000417 -0.000074 8 H -0.002373 0.000477 -0.000007 -0.000006 9 C 0.000418 0.439064 -0.044230 -0.054319 10 H -0.000007 -0.043481 -0.002371 0.002375 11 C 0.392458 0.081401 -0.009504 -0.016278 12 H -0.023491 -0.016279 0.000226 -0.001573 13 H 0.468380 -0.009496 -0.000080 0.000227 14 C -0.009496 5.342062 0.392457 0.395181 15 H -0.000080 0.392457 0.468352 -0.023486 16 H 0.000227 0.395181 -0.023486 0.477466 Mulliken atomic charges: 1 1 C -0.427159 2 H 0.217607 3 H 0.214962 4 C -0.427211 5 H 0.214938 6 H 0.217637 7 C -0.219515 8 H 0.208749 9 C -0.219483 10 H 0.208758 11 C -0.427205 12 H 0.217632 13 H 0.214929 14 C -0.427197 15 H 0.214953 16 H 0.217603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005411 4 C 0.005365 7 C -0.010766 9 C -0.010725 11 C 0.005356 14 C 0.005359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7151 ZZ= -36.1435 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9282 YY= 3.1783 ZZ= 2.7499 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0053 ZZZ= 1.4132 XYY= 0.0001 XXY= -0.0044 XXZ= -2.2469 XZZ= 0.0007 YZZ= 0.0004 YYZ= -1.4208 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1857 YYYY= -307.7847 ZZZZ= -89.1372 XXXY= 0.0077 XXXZ= 0.0008 YYYX= -0.0079 YYYZ= -0.0005 ZZZX= 0.0003 ZZZY= 0.0009 XXYY= -116.4706 XXZZ= -75.9977 YYZZ= -68.2297 XXYZ= -0.0023 YYXZ= 0.0003 ZZXY= 0.0066 N-N= 2.288316958925D+02 E-N=-9.960092121926D+02 KE= 2.312138372859D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|KM1710|03-Dec-2012|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.679768 5837,0.1704934048,-0.8494690719|H,-1.4269599039,0.0624238326,-0.085258 9417|H,-0.3942971792,1.1846699727,-1.0575155619|C,0.8669046117,-0.4217 352895,0.5061662338|H,1.4509831462,0.4779569451,0.5585180621|H,0.15734 1044,-0.5431047816,1.3035199035|C,-0.6080189983,-0.7786197168,-1.85055 60092|H,-0.0076001426,-0.5456521531,-2.7129737258|C,1.3998538927,-1.54 84531552,-0.089390786|H,2.2562933202,-1.4144200718,-0.7274292115|C,-0. 8868680716,-2.1100502412,-1.6096060942|H,-1.6477215377,-2.3589513976,- 0.8932391695|H,-0.7585395968,-2.8301388111,-2.3959577075|C,0.658320956 1,-2.7024636873,-0.2530362487|H,1.0841307272,-3.5374686254,-0.77724922 49|H,-0.0641783343,-2.9650377545,0.4973482233||Version=EM64W-G09RevC.0 1|State=1-A|HF=-231.6028025|RMSD=4.920e-009|RMSF=2.704e-005|Dipole=-0. 0426576,-0.0107065,0.0441301|Quadrupole=-1.3201877,1.8348786,-0.514690 9,1.3155156,-2.944939,1.2263573|PG=C01 [X(C6H10)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:43:14 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Boat\KM_BO_OP2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6797685837,0.1704934048,-0.8494690719 H,0,-1.4269599039,0.0624238326,-0.0852589417 H,0,-0.3942971792,1.1846699727,-1.0575155619 C,0,0.8669046117,-0.4217352895,0.5061662338 H,0,1.4509831462,0.4779569451,0.5585180621 H,0,0.157341044,-0.5431047816,1.3035199035 C,0,-0.6080189983,-0.7786197168,-1.8505560092 H,0,-0.0076001426,-0.5456521531,-2.7129737258 C,0,1.3998538927,-1.5484531552,-0.089390786 H,0,2.2562933202,-1.4144200718,-0.7274292115 C,0,-0.8868680716,-2.1100502412,-1.6096060942 H,0,-1.6477215377,-2.3589513976,-0.8932391695 H,0,-0.7585395968,-2.8301388111,-2.3959577075 C,0,0.6583209561,-2.7024636873,-0.2530362487 H,0,1.0841307272,-3.5374686254,-0.7772492249 H,0,-0.0641783343,-2.9650377545,0.4973482233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1403 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3814 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1398 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.69 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.3874 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 118.8531 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.0649 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 119.6471 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 103.378 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.075 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.3791 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 103.3811 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.69 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 119.6366 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 118.8614 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 117.4471 calculate D2E/DX2 analytically ! ! A14 A(1,7,11) 121.6889 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 117.4477 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 117.4502 calculate D2E/DX2 analytically ! ! A17 A(4,9,14) 121.691 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.4459 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.8531 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 119.6294 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 103.3934 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.6801 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 91.4061 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 101.0857 calculate D2E/DX2 analytically ! ! A25 A(9,14,11) 103.382 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 119.6369 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 118.8457 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 101.0764 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 91.4235 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.682 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.5562 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0588 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 120.0758 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.058 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.4394 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) -124.426 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 124.316 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -120.1866 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) -0.052 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 166.9976 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) -34.4026 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 17.4173 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,11) 176.0171 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) -93.8275 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,11) 64.7723 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) 93.879 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,14) -64.7305 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) -17.3755 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,14) -175.985 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) -166.9513 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,14) 34.4392 calculate D2E/DX2 analytically ! ! D22 D(1,7,11,12) 34.4787 calculate D2E/DX2 analytically ! ! D23 D(1,7,11,13) -176.0007 calculate D2E/DX2 analytically ! ! D24 D(1,7,11,14) -64.7277 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,12) -166.9216 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,13) -17.401 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,14) 93.872 calculate D2E/DX2 analytically ! ! D28 D(4,9,14,11) 64.7834 calculate D2E/DX2 analytically ! ! D29 D(4,9,14,15) 176.0404 calculate D2E/DX2 analytically ! ! D30 D(4,9,14,16) -34.4343 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,11) -93.827 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,15) 17.43 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,16) 166.9552 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,9) -0.0534 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,15) -124.4226 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,16) 120.0779 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) -120.1892 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 115.4416 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -0.0579 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) 124.316 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -0.0532 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -115.5527 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679769 0.170493 -0.849469 2 1 0 -1.426960 0.062424 -0.085259 3 1 0 -0.394297 1.184670 -1.057516 4 6 0 0.866905 -0.421735 0.506166 5 1 0 1.450983 0.477957 0.558518 6 1 0 0.157341 -0.543105 1.303520 7 6 0 -0.608019 -0.778620 -1.850556 8 1 0 -0.007600 -0.545652 -2.712974 9 6 0 1.399854 -1.548453 -0.089391 10 1 0 2.256293 -1.414420 -0.727429 11 6 0 -0.886868 -2.110050 -1.609606 12 1 0 -1.647722 -2.358951 -0.893239 13 1 0 -0.758540 -2.830139 -2.395958 14 6 0 0.658321 -2.702464 -0.253036 15 1 0 1.084131 -3.537469 -0.777249 16 1 0 -0.064178 -2.965038 0.497348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808621 0.000000 4 C 2.140252 2.417852 2.572211 0.000000 5 H 2.572366 2.978200 2.552659 1.073934 0.000000 6 H 2.417713 2.192118 2.977247 1.074236 1.808620 7 C 1.381354 2.119975 2.128167 2.803017 3.409122 8 H 2.106496 3.047823 2.425715 3.338110 3.725305 9 C 2.803092 3.253585 3.409722 1.381382 2.128083 10 H 3.338758 4.019926 3.726910 2.106557 2.425546 11 C 2.412795 2.708316 3.376775 3.225309 4.106591 12 H 2.708679 2.562153 3.762355 3.469076 4.444954 13 H 3.376629 3.762052 4.247680 4.106677 4.955241 14 C 3.224918 3.467153 4.106702 2.412803 3.376686 15 H 4.106767 4.443383 4.956096 3.376705 4.247646 16 H 3.467625 3.370776 4.443721 2.708391 3.762136 6 7 8 9 10 6 H 0.000000 7 C 3.254142 0.000000 8 H 4.019880 1.076355 0.000000 9 C 2.120086 2.779550 3.141612 0.000000 10 H 3.047876 3.141646 3.134064 1.076358 0.000000 11 C 3.468716 1.381492 2.106626 2.802774 3.337904 12 H 3.373618 2.120114 3.047866 3.254350 4.020070 13 H 4.444716 2.128110 2.425549 3.409051 3.725247 14 C 2.708630 2.803009 3.338649 1.381445 2.106566 15 H 3.762280 3.409781 3.726912 2.128148 2.425651 16 H 2.562175 3.254050 4.020298 2.119992 3.047800 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.073939 1.808542 0.000000 14 C 2.139823 2.417787 2.572141 0.000000 15 H 2.571999 2.977478 2.552639 1.073940 0.000000 16 H 2.418073 2.192871 2.978515 1.074257 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069776 1.206558 0.178776 2 1 0 -1.095342 1.280657 1.250152 3 1 0 -1.275952 2.124331 -0.339409 4 6 0 1.070476 1.206222 0.177911 5 1 0 1.276706 2.123375 -0.341353 6 1 0 1.096776 1.281411 1.249190 7 6 0 -1.389814 0.000515 -0.413824 8 1 0 -1.567064 0.000967 -1.475485 9 6 0 1.389736 -0.000468 -0.413857 10 1 0 1.566999 -0.000931 -1.475518 11 6 0 -1.070240 -1.206236 0.177906 12 1 0 -1.097037 -1.281495 1.249190 13 1 0 -1.276675 -2.123349 -0.341357 14 6 0 1.069583 -1.206580 0.178752 15 1 0 1.275963 -2.124271 -0.339513 16 1 0 1.095834 -1.280764 1.250122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349362 3.7586940 2.3801265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8316958925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Boat\KM_BO_OP2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802472 A.U. after 1 cycles Convg = 0.7783D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.19D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-12 4.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 9.12D-14 6.74D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.58D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.10D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03911 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52287 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26438 0.28743 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37640 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42533 0.43029 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59315 0.63308 0.84102 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07039 Alpha virt. eigenvalues -- 1.08306 1.09477 1.12986 1.16178 1.18651 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31747 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37354 1.40830 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61229 1.78590 Alpha virt. eigenvalues -- 1.84865 1.86655 1.97392 2.11063 2.63468 Alpha virt. eigenvalues -- 2.69560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342061 0.395198 0.392464 0.080990 -0.009473 -0.016272 2 H 0.395198 0.477443 -0.023482 -0.016276 0.000227 -0.001575 3 H 0.392464 -0.023482 0.468305 -0.009484 -0.000081 0.000225 4 C 0.080990 -0.016276 -0.009484 5.342110 0.392467 0.395195 5 H -0.009473 0.000227 -0.000081 0.392467 0.468334 -0.023484 6 H -0.016272 -0.001575 0.000225 0.395195 -0.023484 0.477398 7 C 0.439365 -0.054321 -0.044223 -0.032977 0.000417 -0.000076 8 H -0.043485 0.002375 -0.002369 0.000472 -0.000007 -0.000006 9 C -0.032971 -0.000076 0.000416 0.439374 -0.044242 -0.054298 10 H 0.000474 -0.000006 -0.000007 -0.043472 -0.002371 0.002374 11 C -0.105792 0.000911 0.003245 -0.020009 0.000120 0.000332 12 H 0.000907 0.001745 -0.000029 0.000331 -0.000004 -0.000069 13 H 0.003248 -0.000029 -0.000059 0.000120 -0.000001 -0.000004 14 C -0.020006 0.000333 0.000120 -0.105788 0.003246 0.000909 15 H 0.000120 -0.000004 -0.000001 0.003247 -0.000059 -0.000029 16 H 0.000333 -0.000069 -0.000004 0.000910 -0.000029 0.001745 7 8 9 10 11 12 1 C 0.439365 -0.043485 -0.032971 0.000474 -0.105792 0.000907 2 H -0.054321 0.002375 -0.000076 -0.000006 0.000911 0.001745 3 H -0.044223 -0.002369 0.000416 -0.000007 0.003245 -0.000029 4 C -0.032977 0.000472 0.439374 -0.043472 -0.020009 0.000331 5 H 0.000417 -0.000007 -0.044242 -0.002371 0.000120 -0.000004 6 H -0.000076 -0.000006 -0.054298 0.002374 0.000332 -0.000069 7 C 5.282004 0.407761 -0.086037 -0.000293 0.439089 -0.054292 8 H 0.407761 0.469769 -0.000293 0.000041 -0.043473 0.002374 9 C -0.086037 -0.000293 5.282007 0.407761 -0.033015 -0.000075 10 H -0.000293 0.000041 0.407761 0.469755 0.000474 -0.000006 11 C 0.439089 -0.043473 -0.033015 0.000474 5.342075 0.395171 12 H -0.054292 0.002374 -0.000075 -0.000006 0.395171 0.477433 13 H -0.044241 -0.002373 0.000418 -0.000007 0.392458 -0.023491 14 C -0.033003 0.000477 0.439064 -0.043481 0.081401 -0.016279 15 H 0.000417 -0.000007 -0.044230 -0.002371 -0.009504 0.000226 16 H -0.000074 -0.000006 -0.054319 0.002375 -0.016278 -0.001573 13 14 15 16 1 C 0.003248 -0.020006 0.000120 0.000333 2 H -0.000029 0.000333 -0.000004 -0.000069 3 H -0.000059 0.000120 -0.000001 -0.000004 4 C 0.000120 -0.105788 0.003247 0.000910 5 H -0.000001 0.003246 -0.000059 -0.000029 6 H -0.000004 0.000909 -0.000029 0.001745 7 C -0.044241 -0.033003 0.000417 -0.000074 8 H -0.002373 0.000477 -0.000007 -0.000006 9 C 0.000418 0.439064 -0.044230 -0.054319 10 H -0.000007 -0.043481 -0.002371 0.002375 11 C 0.392458 0.081401 -0.009504 -0.016278 12 H -0.023491 -0.016279 0.000226 -0.001573 13 H 0.468380 -0.009496 -0.000080 0.000227 14 C -0.009496 5.342062 0.392457 0.395181 15 H -0.000080 0.392457 0.468352 -0.023486 16 H 0.000227 0.395181 -0.023486 0.477466 Mulliken atomic charges: 1 1 C -0.427159 2 H 0.217607 3 H 0.214962 4 C -0.427211 5 H 0.214938 6 H 0.217637 7 C -0.219515 8 H 0.208749 9 C -0.219483 10 H 0.208758 11 C -0.427205 12 H 0.217632 13 H 0.214929 14 C -0.427197 15 H 0.214953 16 H 0.217603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005411 4 C 0.005365 7 C -0.010766 9 C -0.010725 11 C 0.005356 14 C 0.005359 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064458 2 H 0.003694 3 H 0.004995 4 C 0.064216 5 H 0.004957 6 H 0.003741 7 C -0.168963 8 H 0.022880 9 C -0.168898 10 H 0.022877 11 C 0.064475 12 H 0.003646 13 H 0.004835 14 C 0.064592 15 H 0.004885 16 H 0.003608 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073148 2 H 0.000000 3 H 0.000000 4 C 0.072914 5 H 0.000000 6 H 0.000000 7 C -0.146083 8 H 0.000000 9 C -0.146021 10 H 0.000000 11 C 0.072957 12 H 0.000000 13 H 0.000000 14 C 0.073086 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7151 ZZ= -36.1435 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9282 YY= 3.1783 ZZ= 2.7499 XY= 0.0010 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0053 ZZZ= 1.4132 XYY= 0.0001 XXY= -0.0044 XXZ= -2.2469 XZZ= 0.0007 YZZ= 0.0004 YYZ= -1.4208 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1857 YYYY= -307.7847 ZZZZ= -89.1372 XXXY= 0.0077 XXXZ= 0.0008 YYYX= -0.0079 YYYZ= -0.0005 ZZZX= 0.0003 ZZZY= 0.0009 XXYY= -116.4706 XXZZ= -75.9977 YYZZ= -68.2297 XXYZ= -0.0023 YYXZ= 0.0003 ZZXY= 0.0066 N-N= 2.288316958925D+02 E-N=-9.960092122278D+02 KE= 2.312138372962D+02 Exact polarizability: 63.748 0.005 74.238 0.001 0.006 50.334 Approx polarizability: 59.557 0.006 74.159 0.001 0.010 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9358 -4.6135 -3.1821 -0.0005 -0.0004 0.0005 Low frequencies --- 1.4656 155.2549 381.9571 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9358 155.2547 381.9571 Red. masses -- 8.4537 2.2250 5.3931 Frc consts -- 3.5139 0.0316 0.4636 IR Inten -- 1.6178 0.0000 0.0607 Raman Activ -- 27.0016 0.1941 42.1023 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.40 -0.06 -0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 1 0.27 -0.06 -0.03 0.12 -0.22 0.17 0.08 0.00 0.00 3 1 -0.02 0.01 -0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 4 6 0.40 -0.06 -0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 5 1 0.02 0.01 -0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 6 1 -0.27 -0.06 -0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 7 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 10 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 11 6 0.40 -0.06 0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 12 1 -0.27 -0.06 0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 13 1 0.02 0.01 0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 6 -0.40 -0.06 0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 15 1 -0.02 0.01 0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 16 1 0.27 -0.06 0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.2023 441.7718 459.1506 Red. masses -- 4.5463 2.1410 2.1540 Frc consts -- 0.4184 0.2462 0.2676 IR Inten -- 0.0001 12.2049 0.0036 Raman Activ -- 21.0834 18.1872 1.7926 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 -0.18 -0.21 0.06 3 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 0.03 0.02 0.14 4 6 0.21 0.16 0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 5 1 0.23 0.16 0.04 -0.04 0.00 -0.09 -0.03 0.02 0.13 6 1 0.22 0.17 0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 7 6 0.00 -0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 8 1 0.00 -0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 6 0.00 0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 10 1 0.00 0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 11 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 12 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 13 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 15 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.13 16 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 7 8 9 A A A Frequencies -- 459.7553 494.1471 858.4194 Red. masses -- 1.7179 1.8140 1.4370 Frc consts -- 0.2139 0.2610 0.6239 IR Inten -- 2.7774 0.0415 0.1272 Raman Activ -- 0.6387 8.1925 5.1412 Depolar (P) -- 0.7499 0.1991 0.7302 Depolar (U) -- 0.8571 0.3321 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.08 -0.02 0.00 0.04 -0.01 2 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 3 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.12 4 6 -0.01 -0.09 0.03 0.05 0.09 -0.02 0.00 0.04 -0.01 5 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.12 6 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 7 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 10 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 11 6 -0.02 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.02 12 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.22 0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 6 -0.01 0.09 0.03 0.05 -0.08 -0.02 0.00 -0.03 -0.01 15 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 16 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 -0.01 10 11 12 A A A Frequencies -- 865.3922 872.0328 886.0621 Red. masses -- 1.2603 1.4578 1.0880 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8697 71.8008 7.4557 Raman Activ -- 1.1320 6.2482 0.6302 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 1 -0.37 0.12 0.03 0.13 -0.02 -0.02 0.18 -0.18 -0.02 3 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 4 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 5 1 0.28 -0.06 -0.05 -0.39 0.01 -0.04 0.37 0.07 0.20 6 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 7 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 11 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 12 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 15 1 -0.30 -0.06 0.04 -0.37 -0.01 -0.04 -0.37 0.07 -0.20 16 1 -0.37 0.12 -0.03 0.13 -0.02 0.02 0.18 -0.18 0.02 13 14 15 A A A Frequencies -- 981.2366 1085.2559 1105.8689 Red. masses -- 1.2294 1.0423 1.8277 Frc consts -- 0.6974 0.7233 1.3169 IR Inten -- 0.0000 0.0000 2.6477 Raman Activ -- 0.7786 3.8271 7.1356 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 2 1 0.27 -0.20 -0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 3 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 4 6 0.00 -0.03 0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 1 -0.27 -0.11 -0.19 -0.25 0.16 0.14 0.18 0.20 0.23 6 1 0.27 0.20 0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 10 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 11 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 12 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 14 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 15 1 0.27 -0.11 0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 16 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 16 17 18 A A A Frequencies -- 1119.2836 1131.1670 1160.7022 Red. masses -- 1.0767 1.9125 1.2592 Frc consts -- 0.7947 1.4418 0.9995 IR Inten -- 0.2039 26.5115 0.1524 Raman Activ -- 0.0001 0.1141 19.2928 Depolar (P) -- 0.5891 0.7500 0.3201 Depolar (U) -- 0.7414 0.8571 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 2 1 0.25 0.25 0.01 0.18 -0.08 0.01 -0.24 0.03 -0.01 3 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 4 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 5 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 6 1 -0.25 0.25 0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 7 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 8 1 0.00 0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 10 1 0.00 0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 11 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 12 1 -0.25 0.25 -0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 13 1 0.19 -0.17 0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 14 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 15 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 16 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 19 20 21 A A A Frequencies -- 1162.5747 1188.1865 1198.1552 Red. masses -- 1.2212 1.2192 1.2364 Frc consts -- 0.9725 1.0142 1.0458 IR Inten -- 31.4931 0.0000 0.0012 Raman Activ -- 2.9771 5.4357 6.9439 Depolar (P) -- 0.7500 0.1498 0.7500 Depolar (U) -- 0.8571 0.2606 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 3 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 5 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 6 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 7 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 10 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 11 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 15 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 16 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 22 23 24 A A A Frequencies -- 1218.4715 1396.6266 1403.1528 Red. masses -- 1.2708 1.4487 2.0927 Frc consts -- 1.1116 1.6649 2.4275 IR Inten -- 20.3259 3.5423 2.1039 Raman Activ -- 3.2419 7.0424 2.6139 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.42 -0.07 3 1 -0.13 0.05 0.09 -0.12 -0.09 -0.06 0.15 0.07 0.04 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 5 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 6 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 7 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 10 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.01 -0.18 11 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 13 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 0.15 -0.07 0.04 14 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 15 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 0.15 0.07 -0.04 16 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.42 0.07 25 26 27 A A A Frequencies -- 1417.6888 1423.6915 1583.0638 Red. masses -- 1.8758 1.3466 1.3351 Frc consts -- 2.2212 1.6081 1.9713 IR Inten -- 0.1069 0.0000 10.4220 Raman Activ -- 9.9370 8.8620 0.0178 Depolar (P) -- 0.0501 0.7499 0.7487 Depolar (U) -- 0.0955 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 3 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 5 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 6 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 7 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 10 1 -0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 11 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 15 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 16 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 28 29 30 A A A Frequencies -- 1599.7986 1671.4743 1687.1301 Red. masses -- 1.1982 1.2691 1.4724 Frc consts -- 1.8068 2.0891 2.4692 IR Inten -- 0.0000 0.5773 0.9744 Raman Activ -- 9.3364 3.5416 22.0291 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 0.02 -0.05 -0.01 2 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 -0.06 0.20 -0.03 3 1 0.03 0.19 0.30 0.03 0.16 0.33 -0.06 0.02 0.13 4 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.02 -0.05 -0.01 5 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.06 0.02 0.13 6 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 0.06 0.20 -0.03 7 6 0.00 -0.08 0.00 0.02 0.00 0.03 -0.01 0.09 -0.01 8 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.23 -0.01 9 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.01 0.09 -0.01 10 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.23 -0.01 11 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.01 -0.09 0.04 12 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.11 0.43 0.07 13 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 0.05 0.13 -0.37 14 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.01 -0.09 0.04 15 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 -0.05 0.13 -0.37 16 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 -0.11 0.43 0.07 31 32 33 A A A Frequencies -- 1687.1900 1747.6782 3302.0830 Red. masses -- 1.2648 2.8563 1.0706 Frc consts -- 2.1213 5.1402 6.8778 IR Inten -- 7.5437 0.0000 0.3204 Raman Activ -- 11.9325 22.2486 20.4751 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 -0.02 0.00 2 1 -0.09 0.41 -0.07 0.01 -0.30 0.08 0.00 0.01 0.18 3 1 -0.01 0.17 0.40 0.01 0.00 -0.20 -0.04 0.21 -0.12 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 0.02 0.00 5 1 0.01 0.17 0.40 0.01 0.00 0.20 -0.04 -0.21 0.12 6 1 0.09 0.41 -0.07 0.01 0.30 -0.08 0.00 -0.01 -0.18 7 6 0.02 0.03 0.02 0.00 -0.22 0.00 -0.01 0.00 -0.04 8 1 0.00 -0.07 0.03 0.00 0.38 0.00 0.09 0.00 0.53 9 6 -0.02 0.03 0.02 0.00 0.22 0.00 -0.01 0.00 0.04 10 1 0.00 -0.07 0.03 0.00 -0.38 0.00 0.09 0.00 -0.53 11 6 -0.01 0.03 -0.03 -0.02 0.12 -0.03 0.00 0.02 -0.01 12 1 -0.03 -0.20 -0.04 -0.01 -0.30 -0.08 0.00 -0.01 0.21 13 1 0.03 -0.13 0.23 -0.01 0.00 0.20 -0.05 -0.23 -0.14 14 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 -0.03 -0.13 0.23 -0.01 0.00 -0.20 -0.05 0.23 0.14 16 1 0.03 -0.20 -0.04 -0.01 0.30 0.07 0.00 0.01 -0.21 34 35 36 A A A Frequencies -- 3302.8399 3307.4172 3308.9996 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8064 6.9703 6.9397 IR Inten -- 0.0055 27.4673 31.1570 Raman Activ -- 26.9786 77.3793 2.3036 Depolar (P) -- 0.7500 0.7037 0.7500 Depolar (U) -- 0.8571 0.8261 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.35 3 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 1 -0.06 -0.27 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 6 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.35 7 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 8 1 0.00 0.00 0.02 0.11 0.00 0.64 0.07 0.00 0.42 9 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 10 1 0.00 0.00 -0.03 -0.11 0.00 0.64 0.07 0.00 -0.41 11 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.34 13 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.16 0.10 14 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 15 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.16 -0.10 16 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 37 38 39 A A A Frequencies -- 3317.4650 3324.6157 3379.7565 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8455 6.9322 7.5043 IR Inten -- 30.9399 1.0850 0.0005 Raman Activ -- 0.3006 362.1509 23.5070 Depolar (P) -- 0.6475 0.0786 0.7500 Depolar (U) -- 0.7861 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 3 1 0.06 -0.29 0.17 -0.06 0.26 -0.15 -0.07 0.33 -0.19 4 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 5 1 -0.06 -0.29 0.17 0.06 0.26 -0.15 -0.07 -0.33 0.19 6 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 7 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 11 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 12 1 0.00 -0.02 0.37 0.00 -0.02 0.35 0.00 -0.03 0.31 13 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 14 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 15 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 16 1 0.00 -0.02 0.37 0.00 -0.02 0.35 0.00 0.03 -0.31 40 41 42 A A A Frequencies -- 3383.8666 3396.7915 3403.6238 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5834 12.5569 40.1340 Raman Activ -- 36.1034 92.1052 97.7149 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.34 3 1 0.07 -0.33 0.19 0.07 -0.31 0.17 -0.06 0.30 -0.17 4 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 5 1 0.07 0.33 -0.19 -0.07 -0.31 0.17 0.06 0.30 -0.17 6 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.34 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 11 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 12 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 13 1 0.07 0.32 0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 15 1 0.07 -0.32 -0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 16 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96397 480.15114 758.25432 X 1.00000 0.00012 0.00000 Y -0.00012 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75869 2.38013 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.3 (Joules/Mol) 95.30240 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.38 549.55 568.61 635.61 660.61 (Kelvin) 661.48 710.97 1235.07 1245.10 1254.66 1274.84 1411.78 1561.44 1591.10 1610.40 1627.50 1669.99 1672.68 1709.53 1723.88 1753.11 2009.43 2018.82 2039.74 2048.37 2277.67 2301.75 2404.88 2427.40 2427.49 2514.52 4750.95 4752.04 4758.63 4760.91 4773.09 4783.37 4862.71 4868.62 4887.22 4897.05 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.600 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257640D-56 -56.588987 -130.300959 Total V=0 0.185385D+14 13.268076 30.550873 Vib (Bot) 0.646920D-69 -69.189150 -159.313904 Vib (Bot) 1 0.130403D+01 0.115287 0.265458 Vib (Bot) 2 0.472718D+00 -0.325398 -0.749257 Vib (Bot) 3 0.452578D+00 -0.344306 -0.792794 Vib (Bot) 4 0.390761D+00 -0.408089 -0.939660 Vib (Bot) 5 0.370701D+00 -0.430976 -0.992360 Vib (Bot) 6 0.370028D+00 -0.431765 -0.994176 Vib (Bot) 7 0.334323D+00 -0.475833 -1.095647 Vib (V=0) 0.465494D+01 0.667914 1.537928 Vib (V=0) 1 0.189660D+01 0.277975 0.640062 Vib (V=0) 2 0.118809D+01 0.074848 0.172343 Vib (V=0) 3 0.117441D+01 0.069819 0.160765 Vib (V=0) 4 0.113458D+01 0.054836 0.126264 Vib (V=0) 5 0.112243D+01 0.050159 0.115496 Vib (V=0) 6 0.112203D+01 0.050004 0.115139 Vib (V=0) 7 0.110147D+01 0.041975 0.096650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136259D+06 5.134365 11.822312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052602 0.000005891 -0.000040484 2 1 -0.000001296 0.000005204 0.000006688 3 1 0.000005751 -0.000004098 -0.000000281 4 6 0.000048659 -0.000034343 0.000024541 5 1 -0.000004508 0.000001717 0.000005229 6 1 -0.000007308 -0.000001606 -0.000002350 7 6 0.000022202 0.000048839 -0.000003641 8 1 0.000005701 0.000002274 -0.000012589 9 6 0.000043068 0.000069304 0.000020206 10 1 0.000006665 0.000007689 -0.000008951 11 6 0.000016465 -0.000063025 0.000052130 12 1 0.000012505 0.000001214 0.000009946 13 1 0.000000403 -0.000004670 0.000002663 14 6 -0.000074599 -0.000038352 -0.000033951 15 1 -0.000005123 0.000004381 -0.000007746 16 1 -0.000015984 -0.000000421 -0.000011411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074599 RMS 0.000027038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073234 RMS 0.000014475 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05884 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06912 0.07536 Eigenvalues --- 0.08518 0.08740 0.10152 0.13075 0.13197 Eigenvalues --- 0.14247 0.16303 0.22100 0.38569 0.38615 Eigenvalues --- 0.38967 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40265 0.48027 Eigenvalues --- 0.48513 0.57784 Eigenvectors required to have negative eigenvalues: R14 R3 R9 R11 R7 1 -0.55540 0.55508 0.15001 0.14999 -0.14990 R4 D25 D20 D33 D10 1 -0.14989 0.11753 -0.11746 -0.11739 0.11734 Angle between quadratic step and forces= 86.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059039 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04449 0.00005 0.00000 -0.00051 -0.00051 4.04398 R4 2.61038 -0.00001 0.00000 0.00017 0.00017 2.61055 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R7 2.61043 -0.00002 0.00000 0.00012 0.00012 2.61055 R8 2.03402 0.00001 0.00000 0.00003 0.00003 2.03404 R9 2.61064 0.00005 0.00000 -0.00009 -0.00009 2.61055 R10 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R11 2.61055 0.00007 0.00000 0.00000 0.00000 2.61055 R12 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R13 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R14 4.04368 -0.00007 0.00000 0.00030 0.00030 4.04398 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 A1 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A2 1.59501 0.00000 0.00000 0.00011 0.00011 1.59512 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76392 0.00000 0.00000 0.00014 0.00014 1.76406 A5 2.08824 0.00000 0.00000 -0.00014 -0.00014 2.08810 A6 1.80429 0.00000 0.00000 0.00013 0.00013 1.80442 A7 1.76409 0.00001 0.00000 -0.00003 -0.00003 1.76406 A8 1.59487 -0.00001 0.00000 0.00026 0.00026 1.59512 A9 1.80434 0.00000 0.00000 0.00008 0.00008 1.80442 A10 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A11 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A12 2.07452 0.00000 0.00000 -0.00014 -0.00014 2.07439 A13 2.04984 0.00001 0.00000 0.00006 0.00006 2.04989 A14 2.12387 -0.00002 0.00000 -0.00008 -0.00008 2.12379 A15 2.04985 0.00000 0.00000 0.00004 0.00004 2.04989 A16 2.04989 0.00001 0.00000 0.00000 0.00000 2.04989 A17 2.12391 -0.00002 0.00000 -0.00012 -0.00012 2.12379 A18 2.04982 0.00001 0.00000 0.00008 0.00008 2.04989 A19 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A20 2.08793 0.00000 0.00000 0.00017 0.00017 2.08810 A21 1.80455 0.00001 0.00000 -0.00014 -0.00014 1.80442 A22 2.00155 0.00000 0.00000 0.00011 0.00011 2.00165 A23 1.59534 -0.00001 0.00000 -0.00021 -0.00021 1.59512 A24 1.76428 -0.00001 0.00000 -0.00022 -0.00022 1.76406 A25 1.80436 0.00002 0.00000 0.00006 0.00006 1.80442 A26 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A27 2.07425 0.00000 0.00000 0.00014 0.00014 2.07439 A28 1.76412 -0.00001 0.00000 -0.00006 -0.00006 1.76406 A29 1.59564 -0.00002 0.00000 -0.00052 -0.00052 1.59512 A30 2.00158 0.00000 0.00000 0.00007 0.00007 2.00165 D1 -2.01684 0.00001 0.00000 0.00104 0.00104 -2.01580 D2 -0.00103 0.00000 0.00000 0.00103 0.00103 0.00000 D3 2.09572 0.00000 0.00000 0.00097 0.00097 2.09669 D4 -0.00101 0.00000 0.00000 0.00101 0.00101 0.00000 D5 2.01480 0.00000 0.00000 0.00100 0.00100 2.01580 D6 -2.17164 0.00000 0.00000 0.00094 0.00094 -2.17070 D7 2.16972 0.00001 0.00000 0.00098 0.00098 2.17070 D8 -2.09765 0.00000 0.00000 0.00096 0.00096 -2.09669 D9 -0.00091 0.00000 0.00000 0.00091 0.00091 0.00000 D10 2.91466 0.00000 0.00000 -0.00062 -0.00062 2.91404 D11 -0.60044 0.00000 0.00000 -0.00056 -0.00056 -0.60100 D12 0.30399 -0.00001 0.00000 -0.00020 -0.00020 0.30379 D13 3.07208 0.00000 0.00000 -0.00014 -0.00014 3.07194 D14 -1.63760 0.00000 0.00000 -0.00041 -0.00041 -1.63801 D15 1.13049 0.00000 0.00000 -0.00034 -0.00034 1.13015 D16 1.63850 0.00001 0.00000 -0.00049 -0.00049 1.63801 D17 -1.12976 0.00001 0.00000 -0.00039 -0.00039 -1.13015 D18 -0.30326 0.00000 0.00000 -0.00053 -0.00053 -0.30379 D19 -3.07152 0.00000 0.00000 -0.00042 -0.00042 -3.07194 D20 -2.91385 0.00000 0.00000 -0.00019 -0.00019 -2.91403 D21 0.60108 0.00000 0.00000 -0.00008 -0.00008 0.60100 D22 0.60177 -0.00001 0.00000 -0.00077 -0.00077 0.60100 D23 -3.07179 0.00000 0.00000 -0.00015 -0.00015 -3.07194 D24 -1.12971 -0.00001 0.00000 -0.00044 -0.00044 -1.13015 D25 -2.91333 -0.00001 0.00000 -0.00070 -0.00070 -2.91404 D26 -0.30370 0.00000 0.00000 -0.00009 -0.00009 -0.30379 D27 1.63838 0.00000 0.00000 -0.00037 -0.00037 1.63801 D28 1.13068 0.00000 0.00000 -0.00054 -0.00054 1.13015 D29 3.07248 0.00000 0.00000 -0.00054 -0.00054 3.07194 D30 -0.60099 0.00001 0.00000 0.00000 0.00000 -0.60100 D31 -1.63759 0.00000 0.00000 -0.00041 -0.00041 -1.63801 D32 0.30421 0.00000 0.00000 -0.00042 -0.00042 0.30379 D33 2.91392 0.00001 0.00000 0.00012 0.00012 2.91403 D34 -0.00093 0.00000 0.00000 0.00093 0.00093 0.00000 D35 -2.17158 0.00000 0.00000 0.00088 0.00088 -2.17070 D36 2.09575 0.00001 0.00000 0.00093 0.00093 2.09669 D37 -2.09770 0.00000 0.00000 0.00101 0.00101 -2.09669 D38 2.01484 0.00000 0.00000 0.00096 0.00096 2.01580 D39 -0.00101 0.00000 0.00000 0.00101 0.00101 0.00000 D40 2.16972 0.00000 0.00000 0.00097 0.00097 2.17070 D41 -0.00093 0.00000 0.00000 0.00093 0.00093 0.00000 D42 -2.01678 0.00001 0.00000 0.00098 0.00098 -2.01580 Item Value Threshold Converged? 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0.00004866,0.00003434,-0.00002454,0.00000451,-0.00000172,-0.00000523,0 .00000731,0.00000161,0.00000235,-0.00002220,-0.00004884,0.00000364,-0. 00000570,-0.00000227,0.00001259,-0.00004307,-0.00006930,-0.00002021,-0 .00000667,-0.00000769,0.00000895,-0.00001647,0.00006302,-0.00005213,-0 .00001251,-0.00000121,-0.00000995,-0.00000040,0.00000467,-0.00000266,0 .00007460,0.00003835,0.00003395,0.00000512,-0.00000438,0.00000775,0.00 001598,0.00000042,0.00001141|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:43:25 2012.