Entering Link 1 = C:\G09W\l1.exe PID= 2120. 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. 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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 28-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_boat_ts_OPT_FREQ_QST2_FAIL.chk ----------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g ----------------------------------------- 1/5=1,10=4,11=1,18=20,27=202,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- MS_boat_ts_OPT_FREQ_QST2_FAIL ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.60625 1.07985 0.33273 H 0.01945 0.16402 0.48257 H 1.0999 1.2982 1.29084 C -0.33409 2.25901 -0.01642 H -0.82773 2.04064 -0.97454 H 0.25272 3.17482 -0.16627 C -1.3637 2.47522 1.05867 H -2.03327 1.63418 1.24975 C 1.6358 0.86374 -0.74243 H 2.30533 1.70481 -0.9335 C -1.49936 3.58661 1.78302 H -0.85462 4.45022 1.63027 H -2.26079 3.68044 2.55285 C 1.77146 -0.24759 -1.46686 H 1.12676 -1.11124 -1.31414 H 2.53286 -0.34135 -2.23675 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.15494 0.49383 2.40794 H -0.10417 0.26252 2.57294 H -1.76524 0.63536 3.29605 C -1.20225 -0.83926 -3.43857 H -0.5919 -0.98072 -4.32666 H -2.25302 -0.60798 -3.60362 C -0.69424 -0.94822 -2.21043 H 0.36651 -1.18005 -2.09535 C -1.66302 0.60273 1.17982 H -2.72377 0.83458 1.06479 C -1.46388 -0.75955 -0.93187 H -2.52456 -0.58171 -1.15288 H -1.41772 -1.6748 -0.32395 C -0.89347 0.41396 -0.09877 H 0.16722 0.2361 0.12221 H -0.93962 1.32918 -0.70671 Iteration 1 RMS(Cart)= 0.14678117 RMS(Int)= 1.27123881 Iteration 2 RMS(Cart)= 0.13186101 RMS(Int)= 1.23043572 Iteration 3 RMS(Cart)= 0.11154191 RMS(Int)= 1.19978695 Iteration 4 RMS(Cart)= 0.09149557 RMS(Int)= 1.17769547 Iteration 5 RMS(Cart)= 0.07316066 RMS(Int)= 1.16124945 Iteration 6 RMS(Cart)= 0.06413756 RMS(Int)= 1.14888530 Iteration 7 RMS(Cart)= 0.05832483 RMS(Int)= 1.13966767 Iteration 8 RMS(Cart)= 0.05438160 RMS(Int)= 1.13237447 Iteration 9 RMS(Cart)= 0.05632547 RMS(Int)= 1.11847834 Iteration 10 RMS(Cart)= 0.04744518 RMS(Int)= 1.10033779 Iteration 11 RMS(Cart)= 0.04520245 RMS(Int)= 1.08729323 Iteration 12 RMS(Cart)= 0.04323423 RMS(Int)= 1.07815678 Iteration 13 RMS(Cart)= 0.04108321 RMS(Int)= 1.07203222 Iteration 14 RMS(Cart)= 0.04637044 RMS(Int)= 1.06103438 Iteration 15 RMS(Cart)= 0.04053085 RMS(Int)= 1.05532484 Iteration 16 RMS(Cart)= 0.03703628 RMS(Int)= 1.05199123 Iteration 17 RMS(Cart)= 0.02484001 RMS(Int)= 1.04971777 Iteration 18 RMS(Cart)= 0.00714821 RMS(Int)= 1.04825825 Iteration 19 RMS(Cart)= 0.00485096 RMS(Int)= 1.04721778 Iteration 20 RMS(Cart)= 0.00324702 RMS(Int)= 1.04641231 Iteration 21 RMS(Cart)= 0.00228981 RMS(Int)= 1.04577383 Iteration 22 RMS(Cart)= 0.00166459 RMS(Int)= 1.04525869 Iteration 23 RMS(Cart)= 0.00123709 RMS(Int)= 1.04483795 Iteration 24 RMS(Cart)= 0.00093568 RMS(Int)= 1.04449158 Iteration 25 RMS(Cart)= 0.00071818 RMS(Int)= 1.04420502 Iteration 26 RMS(Cart)= 0.00055742 RMS(Int)= 1.04396713 Iteration 27 RMS(Cart)= 0.00041929 RMS(Int)= 1.04376698 Iteration 28 RMS(Cart)= 0.00032724 RMS(Int)= 1.04359942 Iteration 29 RMS(Cart)= 0.00026000 RMS(Int)= 1.04345962 Iteration 30 RMS(Cart)= 0.00020911 RMS(Int)= 1.04334323 Iteration 31 RMS(Cart)= 0.00016964 RMS(Int)= 1.04324641 Iteration 32 RMS(Cart)= 0.00013848 RMS(Int)= 1.04316592 Iteration 33 RMS(Cart)= 0.00011356 RMS(Int)= 1.04309901 Iteration 34 RMS(Cart)= 0.00009343 RMS(Int)= 1.04304341 Iteration 35 RMS(Cart)= 0.00007706 RMS(Int)= 1.04299720 Iteration 36 RMS(Cart)= 0.00006367 RMS(Int)= 1.04295879 Iteration 37 RMS(Cart)= 0.00005269 RMS(Int)= 1.04292687 Iteration 38 RMS(Cart)= 0.00004364 RMS(Int)= 1.04290034 Iteration 39 RMS(Cart)= 0.00003618 RMS(Int)= 1.04287829 Iteration 40 RMS(Cart)= 0.00003001 RMS(Int)= 1.04285995 Iteration 41 RMS(Cart)= 0.00002491 RMS(Int)= 1.04284471 Iteration 42 RMS(Cart)= 0.00002068 RMS(Int)= 1.04283204 Iteration 43 RMS(Cart)= 0.00001718 RMS(Int)= 1.04282151 Iteration 44 RMS(Cart)= 0.00001427 RMS(Int)= 1.04281275 Iteration 45 RMS(Cart)= 0.00001186 RMS(Int)= 1.04280547 Iteration 46 RMS(Cart)= 0.00000986 RMS(Int)= 1.04279941 Iteration 47 RMS(Cart)= 0.00000819 RMS(Int)= 1.04279438 Iteration 48 RMS(Cart)= 0.00000681 RMS(Int)= 1.04279019 Iteration 49 RMS(Cart)= 0.00000566 RMS(Int)= 1.04278671 Iteration 50 RMS(Cart)= 0.00000471 RMS(Int)= 1.04278381 Iteration 51 RMS(Cart)= 0.00000391 RMS(Int)= 1.04278141 Iteration 52 RMS(Cart)= 0.00000325 RMS(Int)= 1.04277941 Iteration 53 RMS(Cart)= 0.00000271 RMS(Int)= 1.04277774 Iteration 54 RMS(Cart)= 0.00000225 RMS(Int)= 1.04277636 Iteration 55 RMS(Cart)= 0.00000187 RMS(Int)= 1.04277521 Iteration 56 RMS(Cart)= 0.00000156 RMS(Int)= 1.04277425 Iteration 57 RMS(Cart)= 0.00000129 RMS(Int)= 1.04277345 Iteration 58 RMS(Cart)= 0.00000108 RMS(Int)= 1.04277279 Iteration 59 RMS(Cart)= 0.00000090 RMS(Int)= 1.04277224 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 1.04277178 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 1.04277140 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 1.04277108 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 1.04277082 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 1.04277060 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 1.04277042 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 1.04277027 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 1.04277014 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 1.04277004 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 7.1122 4.2034 4.1867 0.9960 4 2.8425 2.6911 -0.1613 -0.1515 0.9391 5 2.0781 2.0660 -0.0122 -0.0122 1.0000 6 2.0749 2.0659 -0.0089 -0.0089 7 2.8425 2.6868 -0.1613 -0.1557 0.9656 8 2.0633 2.0633 0.0000 0.0000 9 2.5200 2.7157 0.1613 0.1957 1.2136 10 2.0633 2.0633 0.0000 0.0000 11 2.5200 2.7144 0.1613 0.1944 1.2055 12 2.0570 2.0659 0.0089 0.0089 13 2.0538 2.0660 0.0122 0.0122 1.0000 14 11.3322 7.1139 -4.2034 -4.2183 1.0036 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.8615 2.0601 0.0857 0.1986 2.3172 18 1.9193 1.8322 -0.1201 -0.0871 0.7253 19 1.9214 2.1496 0.1009 0.2282 2.2617 20 1.8943 2.2490 0.3200 0.3546 1.1083 21 1.9220 1.9628 0.1025 0.0408 0.3982 22 1.9433 0.9742 -0.7271 -0.9691 1.3329 23 1.8943 2.1519 0.3200 0.2575 0.8049 24 1.9193 1.6272 -0.1200 -0.2921 2.4334 25 1.9434 0.9921 -0.7271 -0.9514 1.3083 26 1.8615 2.0046 0.0857 0.1431 1.6695 27 1.9220 1.8698 0.1025 -0.0522 -0.5089 28 1.9214 2.4003 0.1009 0.4788 4.7456 29 2.0198 2.0422 0.0284 0.0224 0.7887 30 2.1866 2.0801 0.0000 -0.1066 31 2.0766 2.0277 -0.0284 -0.0489 1.7221 32 2.0198 1.9539 0.0284 -0.0659 -2.3220 33 2.1866 2.2964 0.0000 0.1097 34 2.0766 2.0064 -0.0284 -0.0702 2.4744 35 2.1232 2.4040 -0.1009 0.2808 -2.7828 36 2.1270 1.8371 -0.1025 -0.2899 2.8284 37 0.4891 1.0340 0.7271 0.5449 0.7494 38 2.0329 2.0397 -0.0857 0.0068 -0.0793 39 1.6792 1.6313 0.1201 -0.0479 -0.3986 40 2.5343 2.1329 -0.3200 -0.4014 1.2544 41 0.4891 0.9252 0.7271 0.4360 0.5997 42 2.1232 2.1763 -0.1009 0.0531 -0.5265 43 2.1270 1.9682 -0.1025 -0.1588 1.5488 44 1.6792 1.6485 0.1200 -0.0307 -0.2562 45 2.5342 2.2794 -0.3200 -0.2548 0.7963 46 2.0329 2.1228 -0.0857 0.0899 -1.0485 47 -1.1113 -0.6648 0.3853 0.4465 1.1590 48 -3.1416 -2.8069 3.1416 0.3346 0.1065 49 1.0070 0.8979 -0.3008 -0.1092 0.3630 50 3.1416 3.0495 0.0000 -0.0920 51 1.1113 0.9074 -0.3853 -0.2039 0.5292 52 -1.0232 -1.6710 -0.6861 -0.6477 0.9440 53 1.0232 1.4328 0.6861 0.4096 0.5970 54 -1.0070 -0.7093 0.3009 0.2977 0.9896 55 3.1416 2.9955 -3.1415 -0.1461 0.0465 56 -3.0920 -3.0541 3.1159 0.0379 0.0122 57 0.0636 0.3504 -0.0255 0.2868 -11.2420 58 -1.0443 -0.4122 0.5188 0.6321 1.2185 59 2.1113 2.9923 -2.6226 0.8811 -0.3359 60 1.0579 1.7289 0.8017 0.6710 0.8370 61 -2.0697 -1.1498 0.8019 0.9200 1.1472 62 -1.0579 -1.5782 -0.8016 -0.5203 0.6490 63 2.0698 1.0121 -0.8018 -1.0576 1.3190 64 1.0443 0.4987 -0.5188 -0.5456 1.0517 65 -2.1113 3.0890 2.6226 5.2003 1.9829 66 3.0920 -2.4879 -3.1159 -5.5799 1.7908 67 -0.0636 0.1024 0.0255 0.1659 6.5034 68 0.0125 -0.0804 0.0255 -0.0930 -3.6447 69 -3.1340 -3.1407 2.6226 -0.0068 -0.0026 70 -0.4659 -1.0686 -0.8019 -0.6027 0.7516 71 3.1398 2.5143 -3.1159 -0.6255 0.2007 72 -0.0068 -0.5460 -0.5188 -0.5392 1.0395 73 2.6613 1.5261 -0.8017 -1.1352 1.4160 74 0.4661 1.1055 0.8018 0.6394 0.7974 75 -0.0125 -0.0501 -0.0255 -0.0376 1.4720 76 3.1340 -3.0035 -2.6226 -6.1375 2.3402 77 -2.6611 -1.7670 0.8016 0.8941 1.1154 78 -3.1398 -2.9226 3.1159 0.2172 0.0697 79 0.0068 0.4072 0.5188 0.4004 0.7719 80 -3.1414 -3.0736 3.1415 0.0679 0.0216 81 -0.4053 -0.7870 -0.3009 -0.3818 1.2689 82 2.3955 1.6463 -0.6861 -0.7492 1.0919 83 0.4054 0.6656 0.3008 0.2602 0.8648 84 3.1416 2.9521 -3.1416 -0.1895 0.0603 85 -0.3408 -0.8978 -0.3853 -0.5569 1.4456 86 -2.3955 -1.5158 0.6861 0.8797 1.2822 87 0.3407 0.7708 0.3853 0.4301 1.1162 88 3.1415 -3.0791 0.0000 -6.2206 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 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R3 R(1,4) 3.7636 1.5481 5.9968 calculate D2E/DX2 analyti! ! R4 R(1,9) 1.4241 1.5042 1.3335 calculate D2E/DX2 analyti! ! R5 R(4,5) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R6 R(4,6) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R7 R(4,7) 1.4218 1.5042 1.3335 calculate D2E/DX2 analyti! ! R8 R(7,8) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R9 R(7,11) 1.4371 1.3335 1.5042 calculate D2E/DX2 analyti! ! R10 R(9,10) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R11 R(9,14) 1.4364 1.3335 1.5042 calculate D2E/DX2 analyti! ! R12 R(11,12) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R13 R(11,13) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R14 R(11,14) 3.7645 5.9968 1.5481 calculate D2E/DX2 analyti! ! R15 R(14,15) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R16 R(14,16) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 118.0368 106.6558 116.4789 calculate D2E/DX2 analyti! ! A2 A(2,1,4) 104.9784 109.9675 96.2092 calculate D2E/DX2 analyti! ! A3 A(2,1,9) 123.1642 110.0905 121.6515 calculate D2E/DX2 analyti! ! A4 A(3,1,4) 128.8575 108.538 145.2045 calculate D2E/DX2 analyti! ! A5 A(3,1,9) 112.4604 110.1218 121.869 calculate D2E/DX2 analyti! ! A6 A(4,1,9) 55.8182 111.3445 28.0256 calculate D2E/DX2 analyti! ! A7 A(1,4,5) 123.2925 108.5366 145.2004 calculate D2E/DX2 analyti! ! A8 A(1,4,6) 93.2314 109.9661 96.2121 calculate D2E/DX2 analyti! ! A9 A(1,4,7) 56.8409 111.3497 28.0247 calculate D2E/DX2 analyti! ! A10 A(5,4,6) 114.8557 106.6559 116.4789 calculate D2E/DX2 analyti! ! A11 A(5,4,7) 107.131 110.1204 121.869 calculate D2E/DX2 analyti! ! A12 A(6,4,7) 137.5242 110.089 121.6515 calculate D2E/DX2 analyti! ! A13 A(4,7,8) 117.0112 115.7287 118.9809 calculate D2E/DX2 analyti! ! A14 A(4,7,11) 119.1787 125.2857 125.2858 calculate D2E/DX2 analyti! ! A15 A(8,7,11) 116.1805 118.9809 115.7286 calculate D2E/DX2 analyti! ! A16 A(1,9,10) 111.9526 115.7286 118.9809 calculate D2E/DX2 analyti! ! A17 A(1,9,14) 131.5739 125.2858 125.2857 calculate D2E/DX2 analyti! ! A18 A(10,9,14) 114.9573 118.9809 115.7287 calculate D2E/DX2 analyti! ! A19 A(7,11,12) 137.7375 121.6515 110.0904 calculate D2E/DX2 analyti! ! A20 A(7,11,13) 105.2562 121.869 110.1218 calculate D2E/DX2 analyti! ! A21 A(7,11,14) 59.2438 28.0256 111.3445 calculate D2E/DX2 analyti! ! A22 A(12,11,13) 116.8686 116.4789 106.6558 calculate D2E/DX2 analyti! ! A23 A(12,11,14) 93.4675 96.2092 109.9675 calculate D2E/DX2 analyti! ! A24 A(13,11,14) 122.2076 145.2045 108.538 calculate D2E/DX2 analyti! ! A25 A(9,14,11) 53.008 28.0247 111.3498 calculate D2E/DX2 analyti! ! A26 A(9,14,15) 124.6952 121.6515 110.0891 calculate D2E/DX2 analyti! ! A27 A(9,14,16) 112.771 121.869 110.1204 calculate D2E/DX2 analyti! ! A28 A(11,14,15) 94.4503 96.2121 109.9661 calculate D2E/DX2 analyti! ! A29 A(11,14,16) 130.602 145.2004 108.5366 calculate D2E/DX2 analyti! ! A30 A(15,14,16) 121.6286 116.4789 106.6558 calculate D2E/DX2 analyti! ! D1 D(2,1,4,5) -38.0918 -63.6746 -19.5277 calculate D2E/DX2 analyti! ! D2 D(2,1,4,6) -160.8259 -179.9992 179.9993 calculate D2E/DX2 analyti! ! D3 D(2,1,4,7) 51.4432 57.6989 23.2279 calculate D2E/DX2 analyti! ! D4 D(3,1,4,5) 174.7261 179.9993 179.9946 calculate D2E/DX2 analyti! ! D5 D(3,1,4,6) 51.992 63.6747 19.5215 calculate D2E/DX2 analyti! ! D6 D(3,1,4,7) -95.7389 -58.6271 -137.2498 calculate D2E/DX2 analyti! ! D7 D(9,1,4,5) 82.0955 58.6264 137.2529 calculate D2E/DX2 analyti! ! D8 D(9,1,4,6) -40.6386 -57.6981 -23.2202 calculate D2E/DX2 analyti! ! D9 D(9,1,4,7) 171.6305 180.0 -179.9915 calculate D2E/DX2 analyti! ! D10 D(2,1,9,10) -174.9875 -177.1567 179.8957 calculate D2E/DX2 analyti! ! D11 D(2,1,9,14) 20.0756 3.6422 0.7186 calculate D2E/DX2 analyti! ! D12 D(3,1,9,10) -23.6155 -59.8317 -0.387 calculate D2E/DX2 analyti! ! D13 D(3,1,9,14) 171.4477 120.9673 -179.5641 calculate D2E/DX2 analyti! ! D14 D(4,1,9,10) 99.0603 60.6132 152.4811 calculate D2E/DX2 analyti! ! D15 D(4,1,9,14) -65.8765 -118.5879 -26.696 calculate D2E/DX2 analyti! ! D16 D(1,4,7,8) -90.4216 -60.6124 -152.4703 calculate D2E/DX2 analyti! ! D17 D(1,4,7,11) 57.9917 118.5885 26.7069 calculate D2E/DX2 analyti! ! D18 D(5,4,7,8) 28.5739 59.8333 0.387 calculate D2E/DX2 analyti! ! D19 D(5,4,7,11) 176.9872 -120.9659 179.5642 calculate D2E/DX2 analyti! ! D20 D(6,4,7,8) -142.5487 177.1567 -179.896 calculate D2E/DX2 analyti! ! D21 D(6,4,7,11) 5.8646 -3.6424 -0.7187 calculate D2E/DX2 analyti! ! D22 D(4,7,11,12) -4.6092 0.7186 3.6422 calculate D2E/DX2 analyti! ! D23 D(4,7,11,13) -179.9512 -179.5641 120.9672 calculate D2E/DX2 analyti! ! D24 D(4,7,11,14) -61.2286 -26.696 -118.5879 calculate D2E/DX2 analyti! ! D25 D(8,7,11,12) 144.0585 179.8957 -177.1568 calculate D2E/DX2 analyti! ! D26 D(8,7,11,13) -31.2834 -0.387 -59.8317 calculate D2E/DX2 analyti! ! D27 D(8,7,11,14) 87.4392 152.4811 60.6132 calculate D2E/DX2 analyti! ! D28 D(1,9,14,11) 63.3395 26.7069 118.5885 calculate D2E/DX2 analyti! ! D29 D(1,9,14,15) -2.8706 -0.7187 -3.6425 calculate D2E/DX2 analyti! ! D30 D(1,9,14,16) -172.0875 179.5642 -120.9659 calculate D2E/DX2 analyti! ! D31 D(10,9,14,11) -101.242 -152.4703 -60.6124 calculate D2E/DX2 analyti! ! D32 D(10,9,14,15) -167.4521 -179.896 177.1566 calculate D2E/DX2 analyti! ! D33 D(10,9,14,16) 23.331 0.387 59.8333 calculate D2E/DX2 analyti! ! D34 D(7,11,14,9) -176.1032 -179.9915 180.0 calculate D2E/DX2 analyti! ! D35 D(7,11,14,15) -45.0942 -23.2202 -57.6981 calculate D2E/DX2 analyti! ! D36 D(7,11,14,16) 94.3258 137.2529 58.6264 calculate D2E/DX2 analyti! ! D37 D(12,11,14,9) 38.1336 23.2279 57.6989 calculate D2E/DX2 analyti! ! D38 D(12,11,14,15) 169.1426 179.9993 -179.9991 calculate D2E/DX2 analyti! ! D39 D(12,11,14,16) -51.4375 -19.5277 -63.6746 calculate D2E/DX2 analyti! ! D40 D(13,11,14,9) -86.8461 -137.2498 -58.6271 calculate D2E/DX2 analyti! ! D41 D(13,11,14,15) 44.163 19.5215 63.6748 calculate D2E/DX2 analyti! ! D42 D(13,11,14,16) -176.4171 179.9946 179.9993 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072687 0.927169 1.550394 2 1 0 0.427549 0.117888 1.902571 3 1 0 1.778421 1.367497 2.259836 4 6 0 -0.886789 2.612736 -1.185299 5 1 0 -1.508939 2.068330 -1.900706 6 1 0 0.000651 3.085395 -1.614496 7 6 0 -1.417876 2.359733 0.109096 8 1 0 -1.932772 1.408253 0.256556 9 6 0 1.515635 1.039479 0.201645 10 1 0 2.220133 1.863309 0.070637 11 6 0 -0.749858 2.904070 1.259175 12 1 0 0.162956 3.466028 1.473980 13 1 0 -1.340649 2.574240 2.117916 14 6 0 1.008036 0.476273 -1.018353 15 1 0 0.159853 -0.210623 -1.081015 16 1 0 1.667939 0.651793 -1.872155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093278 1.874571 0.000000 4 C 3.763602 4.181709 4.530222 0.000000 5 H 4.458378 4.692455 5.348646 1.093278 0.000000 6 H 3.977905 4.621483 4.595877 1.093237 1.842607 7 C 3.214418 3.412919 3.978257 1.421802 2.032858 8 H 3.307301 3.153652 4.217552 2.150303 2.295456 9 C 1.424058 2.219552 2.100667 3.189105 3.824456 10 H 2.093483 3.100941 2.287691 3.433945 4.223056 11 C 2.704555 3.092419 3.123231 2.465579 3.355520 12 H 2.698009 3.385815 2.762450 2.983594 4.017125 13 H 2.976426 3.034232 3.347382 3.334471 4.053836 14 C 2.608822 2.999534 3.483431 2.860543 3.106180 15 H 3.008679 3.013530 4.033795 3.012920 2.941153 16 H 3.484824 4.009012 4.194971 3.292978 3.478497 6 7 8 9 10 6 H 0.000000 7 C 2.347248 0.000000 8 H 3.170452 1.091868 0.000000 9 C 3.127190 3.218248 3.468504 0.000000 10 H 3.042904 3.671924 4.181897 1.091868 0.000000 11 C 2.975589 1.437092 2.154529 3.118899 3.364024 12 H 3.116072 2.363435 3.179408 3.055604 2.961428 13 H 3.998908 2.021716 2.274817 3.766423 4.168446 14 C 2.859673 3.271638 3.338014 1.436402 2.139847 15 H 3.342705 3.242270 2.964613 2.246356 3.142013 16 H 2.961191 4.045326 4.250737 2.115217 2.355234 11 12 13 14 15 11 C 0.000000 12 H 1.093237 0.000000 13 H 1.093278 1.862999 0.000000 14 C 3.764509 3.983029 4.444544 0.000000 15 H 4.000671 4.477250 4.498902 1.093237 0.000000 16 H 4.552331 4.624014 5.354257 1.093278 1.908923 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 -1.339287 -1.281254 0.218720 2 1 0 -1.339567 -1.484238 1.292948 3 1 0 -1.688534 -2.069691 -0.453329 4 6 0 1.437560 1.205538 -0.300590 5 1 0 1.658159 2.014053 0.401475 6 1 0 1.048360 1.531187 -1.268910 7 6 0 1.610913 -0.018255 0.402118 8 1 0 1.436798 -0.000195 1.479863 9 6 0 -1.523152 0.020709 -0.328114 10 1 0 -1.577847 0.001500 -1.418443 11 6 0 1.321318 -1.257060 -0.266262 12 1 0 0.917554 -1.581881 -1.228880 13 1 0 1.528472 -2.037108 0.471212 14 6 0 -1.367251 1.327254 0.247983 15 1 0 -1.101427 1.519867 1.290770 16 1 0 -1.722584 2.124917 -0.409838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1497532 2.6991861 1.8506446 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 211.1608491510 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) = -231.503257076 A.U. after 14 cycles Convg = 0.8014D-08 -V/T = 2.0059 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 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.55D-02 1.53D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.74D-03 2.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.19D-05 9.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.37D-07 7.17D-05. 43 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.30D-10 4.64D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.08D-12 3.04D-07. Inverted reduced A of dimension 226 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. ********************************************************************** 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 -- -11.19998 -11.19441 -11.18506 -11.17686 -11.17608 Alpha occ. eigenvalues -- -11.17572 -1.05688 -1.02956 -0.91439 -0.88964 Alpha occ. eigenvalues -- -0.75424 -0.73608 -0.62938 -0.62228 -0.61793 Alpha occ. eigenvalues -- -0.58835 -0.53437 -0.51293 -0.48956 -0.48508 Alpha occ. eigenvalues -- -0.42872 -0.33669 -0.23080 Alpha virt. eigenvalues -- 0.05513 0.17637 0.23231 0.26742 0.28254 Alpha virt. eigenvalues -- 0.29233 0.32445 0.33739 0.34008 0.35799 Alpha virt. eigenvalues -- 0.38152 0.39143 0.42622 0.48907 0.51192 Alpha virt. eigenvalues -- 0.55305 0.57726 0.86145 0.87653 0.94156 Alpha virt. eigenvalues -- 0.94994 0.97213 1.00188 1.01396 1.02684 Alpha virt. eigenvalues -- 1.05219 1.06034 1.10278 1.10734 1.15320 Alpha virt. eigenvalues -- 1.18978 1.24886 1.26551 1.29621 1.31778 Alpha virt. eigenvalues -- 1.32337 1.33475 1.36057 1.36888 1.39632 Alpha virt. eigenvalues -- 1.40272 1.49369 1.49815 1.53522 1.59165 Alpha virt. eigenvalues -- 1.68286 1.78768 1.86077 2.00660 2.16176 Alpha virt. eigenvalues -- 2.22388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298254 0.387581 0.389608 -0.006998 -0.000020 -0.000016 2 H 0.387581 0.472751 -0.022594 0.000007 0.000000 0.000002 3 H 0.389608 -0.022594 0.494024 0.000022 0.000000 -0.000001 4 C -0.006998 0.000007 0.000022 5.287766 0.377953 0.377407 5 H -0.000020 0.000000 0.000000 0.377953 0.512788 -0.025462 6 H -0.000016 0.000002 -0.000001 0.377407 -0.025462 0.421571 7 C -0.008970 -0.000040 0.000052 0.453017 -0.068353 -0.019774 8 H 0.000507 0.000174 -0.000004 -0.043350 -0.003282 0.001335 9 C 0.410623 -0.041993 -0.058617 -0.005932 0.000061 0.000642 10 H -0.053410 0.002190 -0.003062 -0.000261 0.000000 0.000173 11 C 0.084482 -0.000850 -0.001076 -0.108727 0.004715 -0.001326 12 H 0.000218 0.000062 0.000109 -0.001101 0.000004 0.000545 13 H -0.000001 0.000023 -0.000014 0.004930 -0.000150 0.000009 14 C -0.058874 0.000069 0.002174 0.055270 0.000551 0.001611 15 H 0.000475 0.000719 -0.000018 -0.000921 0.000116 0.000010 16 H 0.001984 -0.000014 -0.000068 -0.000164 -0.000011 0.000127 7 8 9 10 11 12 1 C -0.008970 0.000507 0.410623 -0.053410 0.084482 0.000218 2 H -0.000040 0.000174 -0.041993 0.002190 -0.000850 0.000062 3 H 0.000052 -0.000004 -0.058617 -0.003062 -0.001076 0.000109 4 C 0.453017 -0.043350 -0.005932 -0.000261 -0.108727 -0.001101 5 H -0.068353 -0.003282 0.000061 0.000000 0.004715 0.000004 6 H -0.019774 0.001335 0.000642 0.000173 -0.001326 0.000545 7 C 5.195368 0.406481 -0.016380 0.000111 0.416645 -0.018913 8 H 0.406481 0.443916 0.000261 0.000009 -0.043962 0.001273 9 C -0.016380 0.000261 5.180662 0.401798 -0.009844 0.000077 10 H 0.000111 0.000009 0.401798 0.495968 0.000712 0.000281 11 C 0.416645 -0.043962 -0.009844 0.000712 5.300436 0.377771 12 H -0.018913 0.001273 0.000077 0.000281 0.377771 0.415287 13 H -0.070988 -0.003277 0.000085 -0.000001 0.377042 -0.023217 14 C -0.007001 0.000428 0.455065 -0.046091 -0.006912 0.000004 15 H 0.000254 0.000231 -0.038585 0.001762 0.000087 0.000002 16 H 0.000022 -0.000003 -0.057736 -0.001912 0.000008 -0.000001 13 14 15 16 1 C -0.000001 -0.058874 0.000475 0.001984 2 H 0.000023 0.000069 0.000719 -0.000014 3 H -0.000014 0.002174 -0.000018 -0.000068 4 C 0.004930 0.055270 -0.000921 -0.000164 5 H -0.000150 0.000551 0.000116 -0.000011 6 H 0.000009 0.001611 0.000010 0.000127 7 C -0.070988 -0.007001 0.000254 0.000022 8 H -0.003277 0.000428 0.000231 -0.000003 9 C 0.000085 0.455065 -0.038585 -0.057736 10 H -0.000001 -0.046091 0.001762 -0.001912 11 C 0.377042 -0.006912 0.000087 0.000008 12 H -0.023217 0.000004 0.000002 -0.000001 13 H 0.507435 -0.000005 0.000000 0.000000 14 C -0.000005 5.279934 0.386829 0.389106 15 H 0.000000 0.386829 0.457862 -0.018617 16 H 0.000000 0.389106 -0.018617 0.481974 Mulliken atomic charges: 1 1 C -0.445444 2 H 0.201913 3 H 0.199465 4 C -0.388916 5 H 0.201091 6 H 0.243147 7 C -0.261531 8 H 0.239262 9 C -0.220186 10 H 0.201734 11 C -0.389200 12 H 0.247599 13 H 0.208129 14 C -0.452160 15 H 0.209794 16 H 0.205304 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044066 4 C 0.055321 7 C -0.022269 9 C -0.018452 11 C 0.066528 14 C -0.037062 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.042251 2 H 0.437778 3 H 0.527188 4 C -0.860247 5 H 0.457944 6 H 0.412920 7 C -0.254819 8 H 0.323508 9 C -0.321484 10 H 0.375470 11 C -0.869484 12 H 0.414337 13 H 0.457347 14 C -0.963974 15 H 0.366885 16 H 0.538883 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077285 2 H 0.000000 3 H 0.000000 4 C 0.010617 5 H 0.000000 6 H 0.000000 7 C 0.068688 8 H 0.000000 9 C 0.053986 10 H 0.000000 11 C 0.002200 12 H 0.000000 13 H 0.000000 14 C -0.058207 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 710.4367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1457 Y= -0.0201 Z= -0.1800 Tot= 0.2324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8264 YY= -36.7015 ZZ= -35.3722 XY= 0.3394 XZ= 1.6695 YZ= 0.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5264 YY= 2.5985 ZZ= 3.9279 XY= 0.3394 XZ= 1.6695 YZ= 0.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5910 YYY= 0.6379 ZZZ= 0.7620 XYY= -0.6510 XXY= -0.6287 XXZ= -0.3079 XZZ= -0.3620 YZZ= -0.0970 YYZ= -1.8040 XYZ= 0.2805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4340 YYYY= -353.3948 ZZZZ= -90.8881 XXXY= 2.2037 XXXZ= 10.9656 YYYX= 0.5356 YYYZ= -0.1476 ZZZX= 2.2171 ZZZY= 0.0238 XXYY= -144.4953 XXZZ= -104.9407 YYZZ= -68.0909 XXYZ= -1.5818 YYXZ= 4.5805 ZZXY= 1.1033 N-N= 2.111608491510D+02 E-N=-9.595363206021D+02 KE= 2.301381303356D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.231 -1.642 92.681 -7.127 0.310 52.111 Calling FoFJK, ICntrl= 100147 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 0.001432329 0.008948493 -0.029487509 2 1 0.007800808 0.012543154 -0.006585233 3 1 -0.017957678 -0.003520884 -0.000578509 4 6 -0.031677827 -0.066698463 0.009294920 5 1 0.015952138 0.009720922 -0.008316944 6 1 -0.019646925 0.011587622 0.023293008 7 6 0.105810379 0.042956150 -0.020267209 8 1 -0.017207225 0.026566682 -0.002639248 9 6 -0.035470946 -0.009690921 -0.017578614 10 1 0.004327321 -0.016999782 -0.002656065 11 6 -0.023002970 -0.072003000 0.017758584 12 1 -0.023822543 0.006223335 -0.022037867 13 1 0.019825305 0.013605923 0.007438791 14 6 0.014165677 0.035760099 0.046507037 15 1 0.019030363 0.004898277 0.003098600 16 1 -0.019558204 -0.003897606 0.002756258 ------------------------------------------------------------------- Cartesian Forces: Max 0.105810379 RMS 0.027839666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045017852 RMS 0.012624695 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17316 -0.00294 0.00698 0.00742 0.01360 Eigenvalues --- 0.01482 0.01616 0.01818 0.01890 0.02082 Eigenvalues --- 0.02168 0.02188 0.02264 0.02418 0.02549 Eigenvalues --- 0.03137 0.03976 0.05863 0.06297 0.06846 Eigenvalues --- 0.06952 0.07193 0.07721 0.08291 0.11604 Eigenvalues --- 0.11870 0.15047 0.21228 0.30947 0.33254 Eigenvalues --- 0.34959 0.35252 0.35303 0.35420 0.35517 Eigenvalues --- 0.35601 0.35659 0.35713 0.35802 0.35854 Eigenvalues --- 0.39524 0.447921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A6 A9 A25 A21 R9 1 0.28053 -0.27965 -0.27762 0.26311 0.23058 R4 R7 R11 D24 D17 1 0.20203 -0.19160 -0.18656 -0.18132 -0.17962 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00131 0.00131 0.00153 0.02188 2 R2 -0.00179 0.00179 -0.01715 -0.00294 3 R3 0.65646 -0.65646 0.00224 0.00698 4 R4 -0.03503 0.03503 0.00011 0.00742 5 R5 -0.00179 0.00179 0.00801 0.01360 6 R6 -0.00131 0.00131 -0.00198 0.01482 7 R7 -0.04062 0.04062 -0.01183 0.01616 8 R8 0.00000 0.00000 0.00228 0.01818 9 R9 0.03775 -0.03775 -0.00016 0.01890 10 R10 0.00000 0.00000 -0.00019 0.02082 11 R11 0.03891 -0.03891 -0.00475 0.02168 12 R12 0.00131 -0.00131 0.01094 -0.17316 13 R13 0.00179 -0.00179 -0.00377 0.02264 14 R14 -0.65695 0.65695 -0.00217 0.02418 15 R15 0.00131 -0.00131 0.00362 0.02549 16 R16 0.00179 -0.00179 -0.00636 0.03137 17 A1 0.01536 -0.01536 -0.00124 0.03976 18 A2 -0.00433 0.00433 -0.01585 0.05863 19 A3 0.01575 -0.01575 -0.01937 0.06297 20 A4 0.01343 -0.01343 -0.00036 0.06846 21 A5 -0.00285 0.00285 -0.00297 0.06952 22 A6 -0.08337 0.08337 0.00020 0.07193 23 A7 0.01550 -0.01550 -0.00826 0.07721 24 A8 0.01895 -0.01895 0.00104 0.08291 25 A9 -0.08015 0.08015 -0.00391 0.11604 26 A10 0.01482 -0.01482 -0.01691 0.11870 27 A11 -0.00944 0.00944 0.00418 0.15047 28 A12 -0.01257 0.01257 0.02128 0.21228 29 A13 -0.01677 0.01677 0.00451 0.30947 30 A14 0.00202 -0.00202 -0.01129 0.33254 31 A15 0.01498 -0.01498 0.00153 0.34959 32 A16 -0.00399 0.00399 -0.00533 0.35252 33 A17 -0.00214 0.00214 -0.00187 0.35303 34 A18 0.00604 -0.00604 0.00674 0.35420 35 A19 0.00993 -0.00993 -0.00398 0.35517 36 A20 0.00956 -0.00956 -0.00914 0.35601 37 A21 0.07886 -0.07886 -0.00691 0.35659 38 A22 -0.01572 0.01572 -0.00845 0.35713 39 A23 -0.01641 0.01641 -0.00255 0.35802 40 A24 -0.01500 0.01500 -0.01524 0.35854 41 A25 0.08270 -0.08270 -0.02394 0.39524 42 A26 0.00114 -0.00114 0.00660 0.44792 43 A27 0.00252 -0.00252 0.000001000.00000 44 A28 -0.00536 0.00536 0.000001000.00000 45 A29 -0.01204 0.01204 0.000001000.00000 46 A30 -0.01399 0.01399 0.000001000.00000 47 D1 0.04566 -0.04566 0.000001000.00000 48 D2 0.00344 -0.00344 0.000001000.00000 49 D3 -0.03051 0.03051 0.000001000.00000 50 D4 -0.00277 0.00277 0.000001000.00000 51 D5 -0.04499 0.04499 0.000001000.00000 52 D6 -0.07893 0.07893 0.000001000.00000 53 D7 0.07461 -0.07461 0.000001000.00000 54 D8 0.03238 -0.03238 0.000001000.00000 55 D9 -0.00156 0.00156 0.000001000.00000 56 D10 -0.00913 0.00913 0.000001000.00000 57 D11 -0.00955 0.00955 0.000001000.00000 58 D12 0.05383 -0.05383 0.000001000.00000 59 D13 0.05341 -0.05341 0.000001000.00000 60 D14 0.06700 -0.06700 0.000001000.00000 61 D15 0.06658 -0.06658 0.000001000.00000 62 D16 -0.07941 0.07941 0.000001000.00000 63 D17 -0.07439 0.07439 0.000001000.00000 64 D18 -0.05468 0.05468 0.000001000.00000 65 D19 -0.04966 0.04966 0.000001000.00000 66 D20 0.00874 -0.00874 0.000001000.00000 67 D21 0.01375 -0.01375 0.000001000.00000 68 D22 0.01309 -0.01309 0.000001000.00000 69 D23 -0.04983 0.04983 0.000001000.00000 70 D24 -0.07354 0.07354 0.000001000.00000 71 D25 0.00837 -0.00837 0.000001000.00000 72 D26 -0.05455 0.05455 0.000001000.00000 73 D27 -0.07826 0.07826 0.000001000.00000 74 D28 0.06953 -0.06953 0.000001000.00000 75 D29 -0.01033 0.01033 0.000001000.00000 76 D30 0.05211 -0.05211 0.000001000.00000 77 D31 0.07032 -0.07032 0.000001000.00000 78 D32 -0.00954 0.00954 0.000001000.00000 79 D33 0.05289 -0.05289 0.000001000.00000 80 D34 0.00822 -0.00822 0.000001000.00000 81 D35 -0.03088 0.03088 0.000001000.00000 82 D36 -0.07611 0.07611 0.000001000.00000 83 D37 0.03895 -0.03895 0.000001000.00000 84 D38 -0.00015 0.00015 0.000001000.00000 85 D39 -0.04538 0.04538 0.000001000.00000 86 D40 0.08025 -0.08025 0.000001000.00000 87 D41 0.04115 -0.04115 0.000001000.00000 88 D42 -0.00408 0.00408 0.000001000.00000 RFO step: Lambda0=2.199047685D-02 Lambda=-3.08590127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.04288984 RMS(Int)= 0.00191709 Iteration 2 RMS(Cart)= 0.00277507 RMS(Int)= 0.00012682 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00012682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01601 0.00000 -0.00087 -0.00087 2.06505 R2 2.06600 -0.01339 0.00000 -0.00096 -0.00096 2.06503 R3 7.11218 -0.02951 0.00000 0.19631 0.19618 7.30836 R4 2.69108 -0.01492 0.00000 -0.00951 -0.00934 2.68174 R5 2.06600 -0.00848 0.00000 -0.00097 -0.00097 2.06503 R6 2.06592 -0.02008 0.00000 -0.00093 -0.00093 2.06499 R7 2.68682 -0.02559 0.00000 -0.01575 -0.01559 2.67123 R8 2.06333 -0.01539 0.00000 -0.00033 -0.00033 2.06300 R9 2.71571 -0.01354 0.00000 0.01346 0.01359 2.72930 R10 2.06333 -0.00972 0.00000 -0.00026 -0.00026 2.06307 R11 2.71441 -0.04502 0.00000 0.00894 0.00908 2.72349 R12 2.06592 -0.02102 0.00000 -0.00015 -0.00015 2.06577 R13 2.06600 -0.00898 0.00000 0.00011 0.00011 2.06610 R14 7.11389 -0.02793 0.00000 -0.21833 -0.21843 6.89546 R15 2.06592 -0.01802 0.00000 0.00002 0.00002 2.06594 R16 2.06600 -0.01458 0.00000 0.00014 0.00014 2.06613 A1 2.06013 -0.00033 0.00000 0.00497 0.00497 2.06510 A2 1.83222 -0.00325 0.00000 -0.00236 -0.00232 1.82990 A3 2.14962 -0.00189 0.00000 0.00448 0.00424 2.15386 A4 2.24899 0.00035 0.00000 0.00459 0.00437 2.25336 A5 1.96280 0.00269 0.00000 -0.00117 -0.00118 1.96162 A6 0.97421 0.00417 0.00000 -0.02399 -0.02365 0.95056 A7 2.15186 0.00938 0.00000 0.00713 0.00684 2.15870 A8 1.62720 -0.00162 0.00000 0.00724 0.00713 1.63433 A9 0.99206 -0.01339 0.00000 -0.02935 -0.02907 0.96299 A10 2.00461 -0.00028 0.00000 0.00498 0.00491 2.00952 A11 1.86979 0.02346 0.00000 -0.00003 0.00006 1.86985 A12 2.40025 -0.02258 0.00000 -0.00709 -0.00722 2.39303 A13 2.04223 -0.01129 0.00000 -0.00497 -0.00508 2.03716 A14 2.08006 0.03309 0.00000 0.00208 0.00235 2.08242 A15 2.02773 -0.01228 0.00000 0.00374 0.00362 2.03136 A16 1.95394 0.00125 0.00000 -0.00115 -0.00119 1.95275 A17 2.29640 0.00707 0.00000 -0.00144 -0.00133 2.29507 A18 2.00638 -0.00740 0.00000 0.00246 0.00241 2.00879 A19 2.40397 -0.01991 0.00000 0.00147 0.00126 2.40523 A20 1.83707 0.02220 0.00000 0.00440 0.00443 1.84149 A21 1.03400 -0.00352 0.00000 0.02636 0.02660 1.06060 A22 2.03974 -0.00160 0.00000 -0.00436 -0.00441 2.03533 A23 1.63131 -0.00405 0.00000 -0.00517 -0.00514 1.62618 A24 2.13292 0.00830 0.00000 -0.00356 -0.00387 2.12905 A25 0.92516 -0.00475 0.00000 0.02290 0.02320 0.94836 A26 2.17634 -0.00385 0.00000 -0.00077 -0.00095 2.17539 A27 1.96823 0.00825 0.00000 0.00317 0.00315 1.97137 A28 1.64847 0.00034 0.00000 -0.00110 -0.00104 1.64742 A29 2.27943 0.00489 0.00000 -0.00221 -0.00251 2.27693 A30 2.12282 -0.00447 0.00000 -0.00552 -0.00552 2.11730 D1 -0.66483 -0.00511 0.00000 0.01492 0.01485 -0.64998 D2 -2.80694 -0.00801 0.00000 -0.00091 -0.00091 -2.80785 D3 0.89785 0.01188 0.00000 -0.00924 -0.00942 0.88844 D4 3.04955 0.00116 0.00000 0.00065 0.00069 3.05024 D5 0.90743 -0.00174 0.00000 -0.01519 -0.01506 0.89237 D6 -1.67096 0.01815 0.00000 -0.02351 -0.02357 -1.69453 D7 1.43284 -0.00572 0.00000 0.02389 0.02392 1.45676 D8 -0.70928 -0.00862 0.00000 0.00805 0.00817 -0.70111 D9 2.99552 0.01128 0.00000 -0.00027 -0.00034 2.99518 D10 -3.05411 0.00120 0.00000 -0.00216 -0.00208 -3.05619 D11 0.35039 -0.00195 0.00000 -0.00190 -0.00190 0.34849 D12 -0.41217 0.00224 0.00000 0.01641 0.01633 -0.39584 D13 2.99233 -0.00092 0.00000 0.01667 0.01651 3.00884 D14 1.72893 0.00144 0.00000 0.02127 0.02133 1.75026 D15 -1.14976 -0.00172 0.00000 0.02153 0.02151 -1.12825 D16 -1.57815 -0.00696 0.00000 -0.02841 -0.02843 -1.60658 D17 1.01215 0.00683 0.00000 -0.02568 -0.02564 0.98650 D18 0.49871 -0.00915 0.00000 -0.01960 -0.01951 0.47920 D19 3.08901 0.00465 0.00000 -0.01687 -0.01672 3.07229 D20 -2.48794 -0.01587 0.00000 -0.00098 -0.00110 -2.48905 D21 0.10236 -0.00208 0.00000 0.00175 0.00169 0.10404 D22 -0.08045 0.00396 0.00000 0.00782 0.00781 -0.07263 D23 -3.14074 -0.00825 0.00000 -0.01757 -0.01776 3.12468 D24 -1.06864 -0.01028 0.00000 -0.02445 -0.02450 -1.09314 D25 2.51430 0.01779 0.00000 0.00785 0.00793 2.52223 D26 -0.54600 0.00558 0.00000 -0.01754 -0.01765 -0.56364 D27 1.52610 0.00355 0.00000 -0.02441 -0.02438 1.50172 D28 1.10548 -0.00345 0.00000 0.01876 0.01884 1.12432 D29 -0.05010 -0.00318 0.00000 -0.00521 -0.00521 -0.05531 D30 -3.00349 -0.00244 0.00000 0.01379 0.01399 -2.98950 D31 -1.76701 -0.00777 0.00000 0.01947 0.01947 -1.74754 D32 -2.92259 -0.00750 0.00000 -0.00450 -0.00458 -2.92717 D33 0.40720 -0.00676 0.00000 0.01450 0.01462 0.42183 D34 -3.07358 -0.01299 0.00000 0.00102 0.00109 -3.07249 D35 -0.78704 -0.01595 0.00000 -0.01165 -0.01153 -0.79857 D36 1.64630 -0.01772 0.00000 -0.02524 -0.02522 1.62107 D37 0.66556 0.00813 0.00000 0.01417 0.01410 0.67966 D38 2.95210 0.00518 0.00000 0.00150 0.00149 2.95358 D39 -0.89775 0.00340 0.00000 -0.01209 -0.01221 -0.90996 D40 -1.51575 0.00921 0.00000 0.02582 0.02583 -1.48992 D41 0.77079 0.00626 0.00000 0.01314 0.01322 0.78401 D42 -3.07906 0.00448 0.00000 -0.00044 -0.00048 -3.07953 Item Value Threshold Converged? Maximum Force 0.045018 0.000450 NO RMS Force 0.012625 0.000300 NO Maximum Displacement 0.098928 0.001800 NO RMS Displacement 0.044650 0.001200 NO Predicted change in Energy=-1.416601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097769 0.909524 1.591756 2 1 0 0.453997 0.099034 1.942226 3 1 0 1.810510 1.346646 2.295365 4 6 0 -0.920033 2.631280 -1.222662 5 1 0 -1.551551 2.091768 -1.932765 6 1 0 -0.039061 3.110884 -1.656209 7 6 0 -1.415878 2.352089 0.071295 8 1 0 -1.931903 1.399277 0.204206 9 6 0 1.516108 1.047377 0.242726 10 1 0 2.221897 1.870845 0.117672 11 6 0 -0.715338 2.868922 1.223720 12 1 0 0.201146 3.427508 1.431157 13 1 0 -1.294083 2.538078 2.090308 14 6 0 0.981319 0.509275 -0.982642 15 1 0 0.131491 -0.175920 -1.041758 16 1 0 1.630586 0.684983 -1.844613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092779 0.000000 3 H 1.092767 1.876531 0.000000 4 C 3.867417 4.279807 4.634939 0.000000 5 H 4.564959 4.796746 5.453049 1.092765 0.000000 6 H 4.085051 4.718377 4.706207 1.092747 1.844643 7 C 3.272799 3.474633 4.045612 1.413554 2.025446 8 H 3.368096 3.225503 4.287350 2.139547 2.278345 9 C 1.419116 2.217146 2.095128 3.254365 3.903082 10 H 2.088235 3.097384 2.277361 3.499497 4.300234 11 C 2.694819 3.091258 3.137778 2.466406 3.356579 12 H 2.677680 3.376961 2.768916 2.988942 4.021458 13 H 2.936273 3.004438 3.331675 3.335321 4.055934 14 C 2.607927 3.000204 3.483401 2.859310 3.134079 15 H 3.007869 3.013929 4.034068 3.003132 2.961239 16 H 3.484672 4.008472 4.196378 3.268111 3.480347 6 7 8 9 10 6 H 0.000000 7 C 2.335737 0.000000 8 H 3.158100 1.091695 0.000000 9 C 3.206644 3.213752 3.466136 0.000000 10 H 3.129901 3.669761 4.181378 1.091731 0.000000 11 C 2.968146 1.444284 2.163168 3.042979 3.293455 12 H 3.112841 2.370763 3.188892 2.967577 2.869124 13 H 3.992440 2.031216 2.293700 3.678711 4.086393 14 C 2.874585 3.202077 3.269186 1.441209 2.145600 15 H 3.348092 3.166080 2.879456 2.250227 3.146955 16 H 2.950968 3.966218 4.171236 2.121655 2.367801 11 12 13 14 15 11 C 0.000000 12 H 1.093157 0.000000 13 H 1.093333 1.860451 0.000000 14 C 3.648919 3.866676 4.328570 0.000000 15 H 3.888518 4.370910 4.382679 1.093250 0.000000 16 H 4.437073 4.505043 5.241302 1.093350 1.906048 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 -1.548136 -1.108739 0.219282 2 1 0 -1.579240 -1.310914 1.292745 3 1 0 -2.013120 -1.829579 -0.457713 4 6 0 1.641459 1.016611 -0.296741 5 1 0 1.984964 1.775620 0.410399 6 1 0 1.313382 1.399872 -1.266056 7 6 0 1.594078 -0.211729 0.401163 8 1 0 1.427411 -0.157948 1.478719 9 6 0 -1.508567 0.199780 -0.328533 10 1 0 -1.567737 0.186542 -1.418579 11 6 0 1.087490 -1.386616 -0.268887 12 1 0 0.638170 -1.638676 -1.233028 13 1 0 1.168345 -2.196937 0.460647 14 6 0 -1.129458 1.465204 0.247715 15 1 0 -0.837411 1.610295 1.291196 16 1 0 -1.355955 2.314653 -0.402325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1848670 2.6935137 1.8546434 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 211.3568153209 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) = -231.503391009 A.U. after 15 cycles Convg = 0.4562D-08 -V/T = 2.0059 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 -0.001629525 0.010360723 -0.030134014 2 1 0.007704568 0.012506563 -0.006427021 3 1 -0.018354066 -0.003318204 0.000384801 4 6 -0.026959447 -0.067102759 0.007971930 5 1 0.015678247 0.010148190 -0.009159617 6 1 -0.019177352 0.011339205 0.023075875 7 6 0.105029088 0.042542120 -0.013181992 8 1 -0.017099853 0.026648911 -0.000273052 9 6 -0.035802575 -0.011028158 -0.024537667 10 1 0.004203790 -0.016878946 -0.003679893 11 6 -0.026839068 -0.069900103 0.017930058 12 1 -0.024161094 0.006475694 -0.021796202 13 1 0.019352946 0.013354774 0.006408579 14 6 0.018097504 0.033442955 0.046718476 15 1 0.018962849 0.004923528 0.003161306 16 1 -0.019006012 -0.003514492 0.003538433 ------------------------------------------------------------------- Cartesian Forces: Max 0.105029088 RMS 0.027669145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049559641 RMS 0.012656293 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 --- -0.17298 -0.00277 0.00699 0.00741 0.01360 Eigenvalues --- 0.01480 0.01616 0.01817 0.01889 0.02082 Eigenvalues --- 0.02167 0.02181 0.02265 0.02420 0.02550 Eigenvalues --- 0.03140 0.03975 0.05862 0.06292 0.06844 Eigenvalues --- 0.06950 0.07192 0.07719 0.08290 0.11603 Eigenvalues --- 0.11869 0.15047 0.21200 0.30943 0.33258 Eigenvalues --- 0.34957 0.35252 0.35303 0.35420 0.35517 Eigenvalues --- 0.35601 0.35658 0.35713 0.35802 0.35854 Eigenvalues --- 0.39504 0.447921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A6 A9 A25 A21 R9 1 0.28189 -0.27996 -0.27593 0.26269 0.23061 R4 R7 R11 D17 D24 1 0.20225 -0.19132 -0.18654 -0.18292 -0.17829 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00131 0.00131 0.00778 0.02181 2 R2 -0.00178 0.00178 -0.01687 -0.00277 3 R3 0.65559 -0.65559 0.00222 0.00699 4 R4 -0.03553 0.03553 0.00014 0.00741 5 R5 -0.00178 0.00178 0.00804 0.01360 6 R6 -0.00131 0.00131 -0.00188 0.01480 7 R7 -0.04117 0.04117 -0.01176 0.01616 8 R8 0.00000 0.00000 0.00239 0.01817 9 R9 0.03654 -0.03654 -0.00022 0.01889 10 R10 0.00000 0.00000 -0.00018 0.02082 11 R11 0.03796 -0.03796 -0.00470 0.02167 12 R12 0.00132 -0.00132 0.01044 -0.17298 13 R13 0.00179 -0.00179 -0.00385 0.02265 14 R14 -0.65692 0.65692 -0.00233 0.02420 15 R15 0.00132 -0.00132 0.00384 0.02550 16 R16 0.00179 -0.00179 -0.00599 0.03140 17 A1 0.01432 -0.01432 -0.00116 0.03975 18 A2 -0.00521 0.00521 -0.01613 0.05862 19 A3 0.01524 -0.01524 -0.01915 0.06292 20 A4 0.01372 -0.01372 -0.00039 0.06844 21 A5 -0.00289 0.00289 -0.00284 0.06950 22 A6 -0.08036 0.08036 0.00017 0.07192 23 A7 0.01697 -0.01697 -0.00836 0.07719 24 A8 0.01961 -0.01961 0.00084 0.08290 25 A9 -0.07840 0.07840 -0.00379 0.11603 26 A10 0.01524 -0.01524 -0.01692 0.11869 27 A11 -0.00717 0.00717 0.00381 0.15047 28 A12 -0.01503 0.01503 0.02085 0.21200 29 A13 -0.01381 0.01381 0.00263 0.30943 30 A14 -0.00010 0.00010 -0.01494 0.33258 31 A15 0.01763 -0.01763 0.00110 0.34957 32 A16 -0.00049 0.00049 -0.00549 0.35252 33 A17 -0.00780 0.00780 -0.00171 0.35303 34 A18 0.00886 -0.00886 0.00598 0.35420 35 A19 0.00702 -0.00702 -0.00504 0.35517 36 A20 0.01164 -0.01164 -0.00943 0.35601 37 A21 0.08028 -0.08028 -0.00696 0.35658 38 A22 -0.01574 0.01574 -0.00938 0.35713 39 A23 -0.01491 0.01491 -0.00256 0.35802 40 A24 -0.01384 0.01384 -0.01514 0.35854 41 A25 0.08609 -0.08609 -0.02256 0.39504 42 A26 0.00073 -0.00073 0.00725 0.44792 43 A27 0.00261 -0.00261 0.000001000.00000 44 A28 -0.00395 0.00395 0.000001000.00000 45 A29 -0.01249 0.01249 0.000001000.00000 46 A30 -0.01565 0.01565 0.000001000.00000 47 D1 0.04462 -0.04462 0.000001000.00000 48 D2 -0.00068 0.00068 0.000001000.00000 49 D3 -0.03165 0.03165 0.000001000.00000 50 D4 -0.00157 0.00157 0.000001000.00000 51 D5 -0.04688 0.04688 0.000001000.00000 52 D6 -0.07784 0.07784 0.000001000.00000 53 D7 0.07626 -0.07626 0.000001000.00000 54 D8 0.03095 -0.03095 0.000001000.00000 55 D9 -0.00001 0.00001 0.000001000.00000 56 D10 -0.00952 0.00952 0.000001000.00000 57 D11 -0.01383 0.01383 0.000001000.00000 58 D12 0.05215 -0.05215 0.000001000.00000 59 D13 0.04784 -0.04784 0.000001000.00000 60 D14 0.06846 -0.06846 0.000001000.00000 61 D15 0.06415 -0.06415 0.000001000.00000 62 D16 -0.08224 0.08224 0.000001000.00000 63 D17 -0.06979 0.06979 0.000001000.00000 64 D18 -0.05398 0.05398 0.000001000.00000 65 D19 -0.04154 0.04154 0.000001000.00000 66 D20 -0.00030 0.00030 0.000001000.00000 67 D21 0.01215 -0.01215 0.000001000.00000 68 D22 0.01417 -0.01417 0.000001000.00000 69 D23 -0.05770 0.05770 0.000001000.00000 70 D24 -0.07813 0.07813 0.000001000.00000 71 D25 0.01701 -0.01701 0.000001000.00000 72 D26 -0.05486 0.05486 0.000001000.00000 73 D27 -0.07529 0.07529 0.000001000.00000 74 D28 0.07294 -0.07294 0.000001000.00000 75 D29 -0.00973 0.00973 0.000001000.00000 76 D30 0.05804 -0.05804 0.000001000.00000 77 D31 0.06971 -0.06971 0.000001000.00000 78 D32 -0.01295 0.01295 0.000001000.00000 79 D33 0.05482 -0.05482 0.000001000.00000 80 D34 0.00773 -0.00773 0.000001000.00000 81 D35 -0.03154 0.03154 0.000001000.00000 82 D36 -0.07719 0.07719 0.000001000.00000 83 D37 0.04135 -0.04135 0.000001000.00000 84 D38 0.00208 -0.00208 0.000001000.00000 85 D39 -0.04357 0.04357 0.000001000.00000 86 D40 0.08013 -0.08013 0.000001000.00000 87 D41 0.04086 -0.04086 0.000001000.00000 88 D42 -0.00479 0.00479 0.000001000.00000 RFO step: Lambda0=2.429490074D-02 Lambda=-3.06696956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.098 Iteration 1 RMS(Cart)= 0.04138075 RMS(Int)= 0.00497780 Iteration 2 RMS(Cart)= 0.00754106 RMS(Int)= 0.00019964 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00019956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06505 -0.01588 0.00000 -0.00239 -0.00239 2.06267 R2 2.06503 -0.01305 0.00000 -0.00229 -0.00229 2.06274 R3 7.30836 -0.03297 0.00000 0.15079 0.15061 7.45897 R4 2.68174 -0.01148 0.00000 -0.00339 -0.00318 2.67856 R5 2.06503 -0.00812 0.00000 -0.00231 -0.00231 2.06272 R6 2.06499 -0.01964 0.00000 -0.00263 -0.00263 2.06237 R7 2.67123 -0.01931 0.00000 -0.02473 -0.02450 2.64672 R8 2.06300 -0.01521 0.00000 -0.00145 -0.00145 2.06156 R9 2.72930 -0.01773 0.00000 0.01735 0.01741 2.74671 R10 2.06307 -0.00959 0.00000 -0.00114 -0.00114 2.06193 R11 2.72349 -0.04956 0.00000 -0.00396 -0.00389 2.71960 R12 2.06577 -0.02108 0.00000 -0.00214 -0.00214 2.06363 R13 2.06610 -0.00921 0.00000 -0.00152 -0.00152 2.06458 R14 6.89546 -0.02344 0.00000 -0.24824 -0.24826 6.64720 R15 2.06594 -0.01800 0.00000 -0.00134 -0.00134 2.06461 R16 2.06613 -0.01464 0.00000 -0.00135 -0.00135 2.06478 A1 2.06510 -0.00052 0.00000 0.00498 0.00503 2.07014 A2 1.82990 -0.00284 0.00000 -0.00623 -0.00632 1.82358 A3 2.15386 -0.00208 0.00000 0.00238 0.00219 2.15606 A4 2.25336 0.00004 0.00000 0.00585 0.00576 2.25912 A5 1.96162 0.00304 0.00000 -0.00209 -0.00213 1.95949 A6 0.95056 0.00421 0.00000 -0.01375 -0.01331 0.93725 A7 2.15870 0.00916 0.00000 0.01520 0.01497 2.17367 A8 1.63433 -0.00110 0.00000 0.01153 0.01114 1.64547 A9 0.96299 -0.01355 0.00000 -0.04189 -0.04157 0.92142 A10 2.00952 -0.00077 0.00000 0.00580 0.00558 2.01509 A11 1.86985 0.02364 0.00000 0.01105 0.01131 1.88116 A12 2.39303 -0.02214 0.00000 -0.01828 -0.01834 2.37468 A13 2.03716 -0.01045 0.00000 -0.00278 -0.00300 2.03415 A14 2.08242 0.03262 0.00000 0.00665 0.00722 2.08964 A15 2.03136 -0.01266 0.00000 0.00078 0.00043 2.03179 A16 1.95275 0.00193 0.00000 0.00061 0.00073 1.95348 A17 2.29507 0.00646 0.00000 -0.00631 -0.00647 2.28860 A18 2.00879 -0.00752 0.00000 0.00540 0.00545 2.01424 A19 2.40523 -0.02011 0.00000 -0.00573 -0.00624 2.39899 A20 1.84149 0.02173 0.00000 0.00963 0.00951 1.85101 A21 1.06060 -0.00323 0.00000 0.03086 0.03106 1.09166 A22 2.03533 -0.00115 0.00000 -0.00201 -0.00217 2.03316 A23 1.62618 -0.00434 0.00000 -0.00416 -0.00373 1.62244 A24 2.12905 0.00855 0.00000 0.00107 0.00062 2.12967 A25 0.94836 -0.00432 0.00000 0.01199 0.01231 0.96067 A26 2.17539 -0.00378 0.00000 -0.00479 -0.00491 2.17049 A27 1.97137 0.00770 0.00000 0.01127 0.01116 1.98254 A28 1.64742 -0.00038 0.00000 0.00126 0.00136 1.64879 A29 2.27693 0.00521 0.00000 0.00344 0.00309 2.28001 A30 2.11730 -0.00400 0.00000 -0.00959 -0.00953 2.10777 D1 -0.64998 -0.00519 0.00000 0.01604 0.01608 -0.63390 D2 -2.80785 -0.00802 0.00000 -0.00918 -0.00917 -2.81702 D3 0.88844 0.01199 0.00000 -0.00828 -0.00868 0.87976 D4 3.05024 0.00145 0.00000 0.00666 0.00687 3.05710 D5 0.89237 -0.00138 0.00000 -0.01855 -0.01838 0.87398 D6 -1.69453 0.01863 0.00000 -0.01765 -0.01790 -1.71242 D7 1.45676 -0.00633 0.00000 0.02476 0.02487 1.48163 D8 -0.70111 -0.00916 0.00000 -0.00046 -0.00038 -0.70149 D9 2.99518 0.01085 0.00000 0.00045 0.00011 2.99529 D10 -3.05619 0.00095 0.00000 0.00049 0.00068 -3.05551 D11 0.34849 -0.00204 0.00000 0.00098 0.00104 0.34953 D12 -0.39584 0.00192 0.00000 0.01324 0.01322 -0.38262 D13 3.00884 -0.00107 0.00000 0.01373 0.01358 3.02242 D14 1.75026 0.00031 0.00000 0.02128 0.02138 1.77164 D15 -1.12825 -0.00268 0.00000 0.02177 0.02174 -1.10651 D16 -1.60658 -0.00541 0.00000 -0.03992 -0.04004 -1.64662 D17 0.98650 0.00826 0.00000 -0.03096 -0.03110 0.95541 D18 0.47920 -0.00849 0.00000 -0.02665 -0.02665 0.45255 D19 3.07229 0.00519 0.00000 -0.01769 -0.01771 3.05458 D20 -2.48905 -0.01578 0.00000 -0.01687 -0.01703 -2.50608 D21 0.10404 -0.00210 0.00000 -0.00791 -0.00809 0.09595 D22 -0.07263 0.00374 0.00000 0.02068 0.02057 -0.05206 D23 3.12468 -0.00831 0.00000 -0.02615 -0.02639 3.09829 D24 -1.09314 -0.00911 0.00000 -0.02919 -0.02911 -1.12224 D25 2.52223 0.01798 0.00000 0.02852 0.02845 2.55068 D26 -0.56364 0.00594 0.00000 -0.01831 -0.01851 -0.58216 D27 1.50172 0.00513 0.00000 -0.02135 -0.02123 1.48050 D28 1.12432 -0.00454 0.00000 0.00789 0.00820 1.13253 D29 -0.05531 -0.00344 0.00000 -0.01173 -0.01168 -0.06699 D30 -2.98950 -0.00268 0.00000 0.00587 0.00616 -2.98334 D31 -1.74754 -0.00880 0.00000 0.00902 0.00921 -1.73833 D32 -2.92717 -0.00770 0.00000 -0.01060 -0.01068 -2.93785 D33 0.42183 -0.00694 0.00000 0.00700 0.00716 0.42899 D34 -3.07249 -0.01305 0.00000 -0.00443 -0.00415 -3.07665 D35 -0.79857 -0.01557 0.00000 -0.01799 -0.01785 -0.81642 D36 1.62107 -0.01724 0.00000 -0.02886 -0.02886 1.59221 D37 0.67966 0.00782 0.00000 0.02124 0.02133 0.70099 D38 2.95358 0.00531 0.00000 0.00767 0.00764 2.96122 D39 -0.90996 0.00363 0.00000 -0.00319 -0.00337 -0.91333 D40 -1.48992 0.00851 0.00000 0.02658 0.02676 -1.46316 D41 0.78401 0.00600 0.00000 0.01302 0.01306 0.79707 D42 -3.07953 0.00433 0.00000 0.00215 0.00205 -3.07748 Item Value Threshold Converged? Maximum Force 0.049560 0.000450 NO RMS Force 0.012656 0.000300 NO Maximum Displacement 0.133620 0.001800 NO RMS Displacement 0.046417 0.001200 NO Predicted change in Energy=-4.255020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101412 0.904447 1.626821 2 1 0 0.457132 0.093090 1.970345 3 1 0 1.814569 1.338933 2.329760 4 6 0 -0.957040 2.646806 -1.255310 5 1 0 -1.596924 2.119109 -1.964926 6 1 0 -0.086945 3.143703 -1.687849 7 6 0 -1.403101 2.336561 0.035589 8 1 0 -1.924144 1.385704 0.156050 9 6 0 1.511941 1.061281 0.279236 10 1 0 2.220628 1.882630 0.162166 11 6 0 -0.662174 2.818543 1.189441 12 1 0 0.254338 3.381083 1.379368 13 1 0 -1.223374 2.490375 2.067499 14 6 0 0.961147 0.541790 -0.944654 15 1 0 0.113465 -0.145522 -0.996499 16 1 0 1.596046 0.713033 -1.817253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091515 0.000000 3 H 1.091556 1.877216 0.000000 4 C 3.947115 4.350425 4.716468 0.000000 5 H 4.653716 4.879575 5.539972 1.091545 0.000000 6 H 4.172948 4.794230 4.797305 1.091357 1.845698 7 C 3.294777 3.498129 4.075768 1.400586 2.021611 8 H 3.398347 3.260827 4.324949 2.125466 2.267927 9 C 1.417433 2.215821 2.091249 3.311281 3.977475 10 H 2.086792 3.095462 2.271333 3.562411 4.376545 11 C 2.639185 3.048073 3.102230 2.468451 3.363480 12 H 2.629162 3.346831 2.740063 2.991342 4.025426 13 H 2.848508 2.929252 3.259402 3.337134 4.066673 14 C 2.600707 2.992086 3.476428 2.864793 3.173739 15 H 2.993373 2.996198 4.020119 3.001675 2.998639 16 H 3.484674 4.003418 4.199669 3.251692 3.491979 6 7 8 9 10 6 H 0.000000 7 C 2.313867 0.000000 8 H 3.140991 1.090929 0.000000 9 C 3.280601 3.191108 3.453564 0.000000 10 H 3.215238 3.654242 4.174459 1.091127 0.000000 11 C 2.952189 1.453497 2.171059 2.939935 3.200278 12 H 3.095262 2.375683 3.197472 2.858905 2.755584 13 H 3.977555 2.045634 2.316250 3.566811 3.982562 14 C 2.901859 3.125979 3.201350 1.439150 2.146903 15 H 3.367065 3.086408 2.797297 2.244907 3.145797 16 H 2.959283 3.881204 4.091228 2.126880 2.382469 11 12 13 14 15 11 C 0.000000 12 H 1.092024 0.000000 13 H 1.092531 1.857557 0.000000 14 C 3.517548 3.736609 4.200260 0.000000 15 H 3.763726 4.254589 4.257132 1.092543 0.000000 16 H 4.309634 4.374592 5.118532 1.092635 1.899684 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 -1.690477 -0.937343 0.222471 2 1 0 -1.744051 -1.131533 1.295236 3 1 0 -2.243739 -1.590192 -0.455159 4 6 0 1.805076 0.823201 -0.288717 5 1 0 2.253748 1.524844 0.416875 6 1 0 1.544621 1.239927 -1.263173 7 6 0 1.550377 -0.370372 0.398419 8 1 0 1.401190 -0.290266 1.476126 9 6 0 -1.471866 0.349386 -0.330388 10 1 0 -1.538622 0.341626 -1.419443 11 6 0 0.850070 -1.452970 -0.272554 12 1 0 0.380415 -1.627974 -1.242768 13 1 0 0.813137 -2.278023 0.442671 14 6 0 -0.915303 1.545045 0.245624 15 1 0 -0.612308 1.642694 1.290759 16 1 0 -1.021646 2.427207 -0.390247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2852557 2.6972710 1.8752937 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 212.2209062026 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) = -231.507551707 A.U. after 15 cycles Convg = 0.6960D-08 -V/T = 2.0057 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 -0.006812022 0.014362858 -0.029864639 2 1 0.007703017 0.011752621 -0.006063980 3 1 -0.018176783 -0.003297860 0.001499324 4 6 -0.022770628 -0.063565689 0.007072257 5 1 0.014751519 0.010151106 -0.009273070 6 1 -0.018151544 0.010527208 0.022216874 7 6 0.100948427 0.039451500 -0.008485439 8 1 -0.016740849 0.026081908 0.002244071 9 6 -0.034985712 -0.013174521 -0.033463283 10 1 0.004240219 -0.016461665 -0.004247719 11 6 -0.026823220 -0.067927182 0.020018740 12 1 -0.024483711 0.007251084 -0.020798135 13 1 0.017898940 0.013686330 0.005212101 14 6 0.023245303 0.028745405 0.046774628 15 1 0.018052691 0.004989644 0.002968106 16 1 -0.017895648 -0.002572748 0.004190162 ------------------------------------------------------------------- Cartesian Forces: Max 0.100948427 RMS 0.026961877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054127357 RMS 0.012580553 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17196 -0.00147 0.00703 0.00741 0.01361 Eigenvalues --- 0.01482 0.01618 0.01816 0.01889 0.02082 Eigenvalues --- 0.02166 0.02217 0.02265 0.02443 0.02549 Eigenvalues --- 0.03176 0.03971 0.05852 0.06278 0.06842 Eigenvalues --- 0.06946 0.07189 0.07709 0.08288 0.11599 Eigenvalues --- 0.11862 0.15048 0.21138 0.30937 0.33260 Eigenvalues --- 0.34954 0.35253 0.35304 0.35420 0.35517 Eigenvalues --- 0.35601 0.35656 0.35713 0.35802 0.35854 Eigenvalues --- 0.39450 0.448521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A6 A9 A25 A21 R9 1 0.28474 -0.27802 -0.27041 0.26390 0.23234 R4 R7 R11 D17 D24 1 0.20298 -0.18927 -0.18643 -0.18381 -0.17659 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00125 -0.00125 -0.01480 0.02217 2 R2 -0.00173 -0.00173 -0.01599 -0.00147 3 R3 0.65504 0.65504 0.00237 0.00703 4 R4 -0.03556 -0.03556 0.00014 0.00741 5 R5 -0.00173 -0.00173 0.00801 0.01361 6 R6 -0.00124 -0.00124 -0.00163 0.01482 7 R7 -0.04145 -0.04145 -0.01191 0.01618 8 R8 0.00004 0.00004 0.00231 0.01816 9 R9 0.03441 0.03441 -0.00009 0.01889 10 R10 0.00003 0.00003 -0.00015 0.02082 11 R11 0.03748 0.03748 -0.00462 0.02166 12 R12 0.00139 0.00139 0.01278 -0.17196 13 R13 0.00185 0.00185 -0.00374 0.02265 14 R14 -0.65472 -0.65472 -0.00223 0.02443 15 R15 0.00136 0.00136 0.00406 0.02549 16 R16 0.00184 0.00184 -0.00547 0.03176 17 A1 0.01354 0.01354 -0.00108 0.03971 18 A2 -0.00661 -0.00661 -0.01615 0.05852 19 A3 0.01469 0.01469 -0.01834 0.06278 20 A4 0.01459 0.01459 -0.00037 0.06842 21 A5 -0.00270 -0.00270 -0.00257 0.06946 22 A6 -0.07744 -0.07744 0.00009 0.07189 23 A7 0.01870 0.01870 -0.00814 0.07709 24 A8 0.01928 0.01928 0.00058 0.08288 25 A9 -0.07635 -0.07635 -0.00353 0.11599 26 A10 0.01517 0.01517 -0.01633 0.11862 27 A11 -0.00474 -0.00474 0.00326 0.15048 28 A12 -0.01673 -0.01673 0.01986 0.21138 29 A13 -0.01084 -0.01084 0.00079 0.30937 30 A14 -0.00147 -0.00147 -0.01805 0.33260 31 A15 0.01924 0.01924 0.00053 0.34954 32 A16 0.00317 0.00317 -0.00530 0.35253 33 A17 -0.01355 -0.01355 -0.00154 0.35304 34 A18 0.01160 0.01160 0.00504 0.35420 35 A19 0.00354 0.00354 -0.00592 0.35517 36 A20 0.01300 0.01300 -0.00933 0.35601 37 A21 0.08140 0.08140 -0.00690 0.35656 38 A22 -0.01603 -0.01603 -0.00993 0.35713 39 A23 -0.01207 -0.01207 -0.00249 0.35802 40 A24 -0.01350 -0.01350 -0.01449 0.35854 41 A25 0.08975 0.08975 -0.02031 0.39450 42 A26 0.00041 0.00041 0.00814 0.44852 43 A27 0.00212 0.00212 0.000001000.00000 44 A28 -0.00219 -0.00219 0.000001000.00000 45 A29 -0.01373 -0.01373 0.000001000.00000 46 A30 -0.01686 -0.01686 0.000001000.00000 47 D1 0.04384 0.04384 0.000001000.00000 48 D2 -0.00452 -0.00452 0.000001000.00000 49 D3 -0.03395 -0.03395 0.000001000.00000 50 D4 -0.00020 -0.00020 0.000001000.00000 51 D5 -0.04856 -0.04856 0.000001000.00000 52 D6 -0.07800 -0.07800 0.000001000.00000 53 D7 0.07791 0.07791 0.000001000.00000 54 D8 0.02954 0.02954 0.000001000.00000 55 D9 0.00011 0.00011 0.000001000.00000 56 D10 -0.00950 -0.00950 0.000001000.00000 57 D11 -0.01760 -0.01760 0.000001000.00000 58 D12 0.05099 0.05099 0.000001000.00000 59 D13 0.04289 0.04289 0.000001000.00000 60 D14 0.07029 0.07029 0.000001000.00000 61 D15 0.06219 0.06219 0.000001000.00000 62 D16 -0.08544 -0.08544 0.000001000.00000 63 D17 -0.06618 -0.06618 0.000001000.00000 64 D18 -0.05317 -0.05317 0.000001000.00000 65 D19 -0.03390 -0.03390 0.000001000.00000 66 D20 -0.00857 -0.00857 0.000001000.00000 67 D21 0.01070 0.01070 0.000001000.00000 68 D22 0.01439 0.01439 0.000001000.00000 69 D23 -0.06577 -0.06577 0.000001000.00000 70 D24 -0.08273 -0.08273 0.000001000.00000 71 D25 0.02467 0.02467 0.000001000.00000 72 D26 -0.05548 -0.05548 0.000001000.00000 73 D27 -0.07245 -0.07245 0.000001000.00000 74 D28 0.07755 0.07755 0.000001000.00000 75 D29 -0.00884 -0.00884 0.000001000.00000 76 D30 0.06438 0.06438 0.000001000.00000 77 D31 0.07039 0.07039 0.000001000.00000 78 D32 -0.01599 -0.01599 0.000001000.00000 79 D33 0.05723 0.05723 0.000001000.00000 80 D34 0.00843 0.00843 0.000001000.00000 81 D35 -0.03183 -0.03183 0.000001000.00000 82 D36 -0.07815 -0.07815 0.000001000.00000 83 D37 0.04436 0.04436 0.000001000.00000 84 D38 0.00411 0.00411 0.000001000.00000 85 D39 -0.04222 -0.04222 0.000001000.00000 86 D40 0.08086 0.08086 0.000001000.00000 87 D41 0.04060 0.04060 0.000001000.00000 88 D42 -0.00572 -0.00572 0.000001000.00000 RFO step: Lambda0=2.957758613D-02 Lambda=-2.90414690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.146 Iteration 1 RMS(Cart)= 0.04204246 RMS(Int)= 0.00624973 Iteration 2 RMS(Cart)= 0.00945322 RMS(Int)= 0.00028870 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00028856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.01519 0.00000 -0.00322 -0.00322 2.05945 R2 2.06274 -0.01222 0.00000 -0.00296 -0.00296 2.05978 R3 7.45897 -0.03618 0.00000 0.11818 0.11791 7.57688 R4 2.67856 -0.00676 0.00000 0.00162 0.00187 2.68042 R5 2.06272 -0.00753 0.00000 -0.00304 -0.00304 2.05969 R6 2.06237 -0.01848 0.00000 -0.00350 -0.00350 2.05887 R7 2.64672 -0.01294 0.00000 -0.02855 -0.02827 2.61845 R8 2.06156 -0.01449 0.00000 -0.00206 -0.00206 2.05949 R9 2.74671 -0.01887 0.00000 0.01904 0.01906 2.76577 R10 2.06193 -0.00918 0.00000 -0.00164 -0.00164 2.06029 R11 2.71960 -0.05413 0.00000 -0.01340 -0.01338 2.70622 R12 2.06363 -0.02043 0.00000 -0.00332 -0.00332 2.06030 R13 2.06458 -0.00912 0.00000 -0.00251 -0.00251 2.06208 R14 6.64720 -0.01777 0.00000 -0.26063 -0.26055 6.38665 R15 2.06461 -0.01729 0.00000 -0.00208 -0.00208 2.06253 R16 2.06478 -0.01415 0.00000 -0.00218 -0.00218 2.06260 A1 2.07014 -0.00047 0.00000 0.00501 0.00509 2.07522 A2 1.82358 -0.00258 0.00000 -0.00954 -0.00970 1.81388 A3 2.15606 -0.00231 0.00000 0.00083 0.00071 2.15676 A4 2.25912 -0.00061 0.00000 0.00709 0.00709 2.26620 A5 1.95949 0.00257 0.00000 -0.00287 -0.00294 1.95655 A6 0.93725 0.00612 0.00000 -0.00523 -0.00478 0.93248 A7 2.17367 0.00923 0.00000 0.02083 0.02065 2.19432 A8 1.64547 -0.00010 0.00000 0.01384 0.01321 1.65868 A9 0.92142 -0.01492 0.00000 -0.04910 -0.04869 0.87272 A10 2.01509 -0.00135 0.00000 0.00603 0.00562 2.02072 A11 1.88116 0.02356 0.00000 0.01824 0.01867 1.89983 A12 2.37468 -0.02149 0.00000 -0.02484 -0.02486 2.34982 A13 2.03415 -0.00893 0.00000 -0.00071 -0.00102 2.03313 A14 2.08964 0.03118 0.00000 0.00954 0.01032 2.09996 A15 2.03179 -0.01310 0.00000 -0.00126 -0.00182 2.02996 A16 1.95348 0.00225 0.00000 0.00234 0.00254 1.95602 A17 2.28860 0.00549 0.00000 -0.01090 -0.01119 2.27741 A18 2.01424 -0.00696 0.00000 0.00805 0.00815 2.02239 A19 2.39899 -0.01946 0.00000 -0.01181 -0.01261 2.38638 A20 1.85101 0.02015 0.00000 0.01236 0.01203 1.86303 A21 1.09166 -0.00126 0.00000 0.03315 0.03334 1.12501 A22 2.03316 -0.00061 0.00000 -0.00015 -0.00049 2.03267 A23 1.62244 -0.00460 0.00000 -0.00178 -0.00098 1.62146 A24 2.12967 0.00859 0.00000 0.00547 0.00494 2.13461 A25 0.96067 -0.00554 0.00000 0.00571 0.00616 0.96683 A26 2.17049 -0.00392 0.00000 -0.00741 -0.00749 2.16299 A27 1.98254 0.00772 0.00000 0.01621 0.01602 1.99856 A28 1.64879 -0.00100 0.00000 0.00208 0.00217 1.65096 A29 2.28001 0.00597 0.00000 0.00769 0.00727 2.28728 A30 2.10777 -0.00365 0.00000 -0.01205 -0.01195 2.09582 D1 -0.63390 -0.00461 0.00000 0.01696 0.01714 -0.61676 D2 -2.81702 -0.00801 0.00000 -0.01548 -0.01546 -2.83248 D3 0.87976 0.01132 0.00000 -0.00916 -0.00969 0.87006 D4 3.05710 0.00272 0.00000 0.01172 0.01206 3.06916 D5 0.87398 -0.00067 0.00000 -0.02072 -0.02055 0.85343 D6 -1.71242 0.01866 0.00000 -0.01441 -0.01478 -1.72721 D7 1.48163 -0.00656 0.00000 0.02545 0.02566 1.50729 D8 -0.70149 -0.00996 0.00000 -0.00699 -0.00695 -0.70844 D9 2.99529 0.00937 0.00000 -0.00068 -0.00118 2.99411 D10 -3.05551 0.00113 0.00000 0.00291 0.00314 -3.05237 D11 0.34953 -0.00151 0.00000 0.00377 0.00384 0.35337 D12 -0.38262 0.00068 0.00000 0.01084 0.01087 -0.37175 D13 3.02242 -0.00196 0.00000 0.01170 0.01156 3.03398 D14 1.77164 -0.00161 0.00000 0.02136 0.02150 1.79314 D15 -1.10651 -0.00425 0.00000 0.02222 0.02219 -1.08431 D16 -1.64662 -0.00483 0.00000 -0.04739 -0.04761 -1.69423 D17 0.95541 0.00847 0.00000 -0.03322 -0.03352 0.92189 D18 0.45255 -0.00846 0.00000 -0.03028 -0.03040 0.42215 D19 3.05458 0.00484 0.00000 -0.01612 -0.01631 3.03827 D20 -2.50608 -0.01514 0.00000 -0.02808 -0.02827 -2.53434 D21 0.09595 -0.00184 0.00000 -0.01391 -0.01417 0.08178 D22 -0.05206 0.00384 0.00000 0.02887 0.02865 -0.02341 D23 3.09829 -0.00950 0.00000 -0.03476 -0.03501 3.06328 D24 -1.12224 -0.00864 0.00000 -0.03237 -0.03218 -1.15442 D25 2.55068 0.01834 0.00000 0.04318 0.04294 2.59362 D26 -0.58216 0.00500 0.00000 -0.02045 -0.02072 -0.60287 D27 1.48050 0.00586 0.00000 -0.01806 -0.01788 1.46261 D28 1.13253 -0.00674 0.00000 -0.00001 0.00048 1.13300 D29 -0.06699 -0.00355 0.00000 -0.01657 -0.01651 -0.08350 D30 -2.98334 -0.00397 0.00000 0.00079 0.00116 -2.98218 D31 -1.73833 -0.01062 0.00000 0.00167 0.00199 -1.73634 D32 -2.93785 -0.00744 0.00000 -0.01489 -0.01499 -2.95284 D33 0.42899 -0.00785 0.00000 0.00248 0.00268 0.43167 D34 -3.07665 -0.01328 0.00000 -0.00683 -0.00643 -3.08308 D35 -0.81642 -0.01493 0.00000 -0.02099 -0.02084 -0.83726 D36 1.59221 -0.01611 0.00000 -0.03037 -0.03040 1.56181 D37 0.70099 0.00725 0.00000 0.02734 0.02756 0.72855 D38 2.96122 0.00560 0.00000 0.01318 0.01315 2.97437 D39 -0.91333 0.00441 0.00000 0.00380 0.00359 -0.90974 D40 -1.46316 0.00749 0.00000 0.02629 0.02657 -1.43659 D41 0.79707 0.00584 0.00000 0.01213 0.01216 0.80923 D42 -3.07748 0.00466 0.00000 0.00275 0.00260 -3.07488 Item Value Threshold Converged? Maximum Force 0.054127 0.000450 NO RMS Force 0.012581 0.000300 NO Maximum Displacement 0.156964 0.001800 NO RMS Displacement 0.048206 0.001200 NO Predicted change in Energy=-6.228779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091700 0.906540 1.656798 2 1 0 0.445285 0.094561 1.989255 3 1 0 1.801038 1.338037 2.363007 4 6 0 -0.996231 2.660531 -1.282632 5 1 0 -1.644318 2.150100 -1.994958 6 1 0 -0.140302 3.181876 -1.709958 7 6 0 -1.384163 2.316098 0.002214 8 1 0 -1.912390 1.369306 0.113153 9 6 0 1.506841 1.077961 0.311366 10 1 0 2.220055 1.895513 0.203688 11 6 0 -0.599139 2.759866 1.154986 12 1 0 0.312980 3.333630 1.320859 13 1 0 -1.140313 2.438474 2.046370 14 6 0 0.946963 0.572623 -0.906006 15 1 0 0.103768 -0.119137 -0.947732 16 1 0 1.565201 0.735589 -1.790627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089812 0.000000 3 H 1.089991 1.877230 0.000000 4 C 4.009513 4.400843 4.781673 0.000000 5 H 4.729435 4.946274 5.614427 1.089938 0.000000 6 H 4.246178 4.853720 4.874175 1.089505 1.846037 7 C 3.294602 3.497204 4.083560 1.385624 2.020874 8 H 3.409039 3.271599 4.341932 2.110646 2.263986 9 C 1.418420 2.215691 2.088880 3.363143 4.049496 10 H 2.088727 3.095398 2.269144 3.624762 4.453340 11 C 2.558431 2.981724 3.040027 2.471747 3.374368 12 H 2.570997 3.309959 2.698664 2.990863 4.028201 13 H 2.735044 2.830426 3.156385 3.339510 4.082832 14 C 2.588517 2.977039 3.464354 2.877015 3.223195 15 H 2.968435 2.964489 3.995632 3.008107 3.049905 16 H 3.483988 3.994075 4.203718 3.244133 3.513346 6 7 8 9 10 6 H 0.000000 7 C 2.286546 0.000000 8 H 3.122409 1.089838 0.000000 9 C 3.350416 3.160137 3.437341 0.000000 10 H 3.299705 3.634264 4.166797 1.090257 0.000000 11 C 2.931984 1.463584 2.178004 2.824120 3.098376 12 H 3.068280 2.377917 3.204589 2.744526 2.636890 13 H 3.957609 2.062284 2.340203 3.445091 3.870705 14 C 2.938824 3.049380 3.138358 1.432071 2.145280 15 H 3.396652 3.007774 2.721366 2.233157 3.140582 16 H 2.983214 3.796187 4.014924 2.130493 2.398240 11 12 13 14 15 11 C 0.000000 12 H 1.090266 0.000000 13 H 1.091204 1.854651 0.000000 14 C 3.379668 3.603335 4.068740 0.000000 15 H 3.633753 4.136650 4.129620 1.091444 0.000000 16 H 4.178362 4.242549 4.994214 1.091481 1.891247 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 -1.777476 -0.796010 0.227561 2 1 0 -1.843410 -0.979511 1.299788 3 1 0 -2.393506 -1.390124 -0.447434 4 6 0 1.928161 0.649223 -0.278153 5 1 0 2.460989 1.293359 0.421240 6 1 0 1.730614 1.077342 -1.260350 7 6 0 1.497971 -0.483105 0.394696 8 1 0 1.369724 -0.388587 1.472826 9 6 0 -1.429161 0.459326 -0.333440 10 1 0 -1.506399 0.457661 -1.420956 11 6 0 0.640929 -1.460887 -0.277240 12 1 0 0.174749 -1.567202 -1.257063 13 1 0 0.505162 -2.290529 0.418453 14 6 0 -0.744694 1.577500 0.242772 15 1 0 -0.442711 1.633178 1.290129 16 1 0 -0.749591 2.478127 -0.373812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420268 2.6983066 1.9046011 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 213.4878525730 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) = -231.513601268 A.U. after 16 cycles Convg = 0.2650D-08 -V/T = 2.0054 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 -0.013123289 0.020010132 -0.029694610 2 1 0.007831982 0.010499804 -0.005613471 3 1 -0.017779640 -0.003246697 0.002681875 4 6 -0.019086744 -0.057210006 0.005852731 5 1 0.013343089 0.009985423 -0.008814790 6 1 -0.016748463 0.009283700 0.020874032 7 6 0.094774168 0.033934971 -0.005312214 8 1 -0.016089234 0.025013010 0.004614157 9 6 -0.033124160 -0.016243877 -0.043002560 10 1 0.004337152 -0.015896677 -0.004458242 11 6 -0.024364184 -0.065712362 0.024542545 12 1 -0.024810125 0.008330257 -0.019318321 13 1 0.015494234 0.014966872 0.004105240 14 6 0.029278023 0.022388138 0.046269354 15 1 0.016603411 0.005109236 0.002615064 16 1 -0.016536218 -0.001211923 0.004659209 ------------------------------------------------------------------- Cartesian Forces: Max 0.094774168 RMS 0.026039970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058833227 RMS 0.012559075 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 --- -0.16945 -0.00049 0.00707 0.00741 0.01357 Eigenvalues --- 0.01488 0.01618 0.01813 0.01890 0.02081 Eigenvalues --- 0.02163 0.02263 0.02329 0.02489 0.02545 Eigenvalues --- 0.03256 0.03963 0.05836 0.06259 0.06839 Eigenvalues --- 0.06941 0.07187 0.07689 0.08289 0.11590 Eigenvalues --- 0.11850 0.15050 0.21012 0.30926 0.33252 Eigenvalues --- 0.34949 0.35255 0.35304 0.35419 0.35517 Eigenvalues --- 0.35602 0.35653 0.35712 0.35801 0.35854 Eigenvalues --- 0.39371 0.449861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A6 A9 A21 A25 R9 1 0.28793 -0.27467 0.26588 -0.26145 0.23590 R4 R11 R7 D17 D24 1 0.20389 -0.18649 -0.18481 -0.18333 -0.17645 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00112 -0.00112 -0.02299 0.02329 2 R2 -0.00161 -0.00161 -0.01510 -0.00049 3 R3 0.65571 0.65571 0.00244 0.00707 4 R4 -0.03544 -0.03544 0.00013 0.00741 5 R5 -0.00161 -0.00161 0.00803 0.01357 6 R6 -0.00109 -0.00109 -0.00088 0.01488 7 R7 -0.04126 -0.04126 -0.01201 0.01618 8 R8 0.00014 0.00014 0.00175 0.01813 9 R9 0.03151 0.03151 0.00036 0.01890 10 R10 0.00011 0.00011 -0.00015 0.02081 11 R11 0.03762 0.03762 -0.00452 0.02163 12 R12 0.00156 0.00156 -0.00348 0.02263 13 R13 0.00198 0.00198 0.01647 -0.16945 14 R14 -0.64965 -0.64965 -0.00213 0.02489 15 R15 0.00148 0.00148 0.00424 0.02545 16 R16 0.00196 0.00196 -0.00453 0.03256 17 A1 0.01292 0.01292 -0.00108 0.03963 18 A2 -0.00817 -0.00817 -0.01579 0.05836 19 A3 0.01429 0.01429 -0.01727 0.06259 20 A4 0.01583 0.01583 -0.00032 0.06839 21 A5 -0.00234 -0.00234 -0.00228 0.06941 22 A6 -0.07509 -0.07509 -0.00003 0.07187 23 A7 0.02035 0.02035 -0.00777 0.07689 24 A8 0.01814 0.01814 0.00029 0.08289 25 A9 -0.07367 -0.07367 -0.00316 0.11590 26 A10 0.01460 0.01460 -0.01543 0.11850 27 A11 -0.00236 -0.00236 0.00260 0.15050 28 A12 -0.01762 -0.01762 0.01854 0.21012 29 A13 -0.00804 -0.00804 -0.00077 0.30926 30 A14 -0.00227 -0.00227 -0.02065 0.33252 31 A15 0.01994 0.01994 -0.00023 0.34949 32 A16 0.00672 0.00672 -0.00483 0.35255 33 A17 -0.01887 -0.01887 -0.00134 0.35304 34 A18 0.01404 0.01404 0.00406 0.35419 35 A19 -0.00018 -0.00018 -0.00660 0.35517 36 A20 0.01338 0.01338 -0.00894 0.35602 37 A21 0.08230 0.08230 -0.00675 0.35653 38 A22 -0.01669 -0.01669 -0.01023 0.35712 39 A23 -0.00815 -0.00815 -0.00238 0.35801 40 A24 -0.01403 -0.01403 -0.01350 0.35854 41 A25 0.09399 0.09399 -0.01753 0.39371 42 A26 0.00024 0.00024 0.00968 0.44986 43 A27 0.00090 0.00090 0.000001000.00000 44 A28 -0.00023 -0.00023 0.000001000.00000 45 A29 -0.01585 -0.01585 0.000001000.00000 46 A30 -0.01764 -0.01764 0.000001000.00000 47 D1 0.04331 0.04331 0.000001000.00000 48 D2 -0.00782 -0.00782 0.000001000.00000 49 D3 -0.03704 -0.03704 0.000001000.00000 50 D4 0.00112 0.00112 0.000001000.00000 51 D5 -0.05001 -0.05001 0.000001000.00000 52 D6 -0.07923 -0.07923 0.000001000.00000 53 D7 0.07966 0.07966 0.000001000.00000 54 D8 0.02853 0.02853 0.000001000.00000 55 D9 -0.00069 -0.00069 0.000001000.00000 56 D10 -0.00933 -0.00933 0.000001000.00000 57 D11 -0.02113 -0.02113 0.000001000.00000 58 D12 0.05035 0.05035 0.000001000.00000 59 D13 0.03854 0.03854 0.000001000.00000 60 D14 0.07234 0.07234 0.000001000.00000 61 D15 0.06054 0.06054 0.000001000.00000 62 D16 -0.08875 -0.08875 0.000001000.00000 63 D17 -0.06346 -0.06346 0.000001000.00000 64 D18 -0.05217 -0.05217 0.000001000.00000 65 D19 -0.02687 -0.02687 0.000001000.00000 66 D20 -0.01565 -0.01565 0.000001000.00000 67 D21 0.00964 0.00964 0.000001000.00000 68 D22 0.01358 0.01358 0.000001000.00000 69 D23 -0.07342 -0.07342 0.000001000.00000 70 D24 -0.08719 -0.08719 0.000001000.00000 71 D25 0.03080 0.03080 0.000001000.00000 72 D26 -0.05620 -0.05620 0.000001000.00000 73 D27 -0.06997 -0.06997 0.000001000.00000 74 D28 0.08332 0.08332 0.000001000.00000 75 D29 -0.00749 -0.00749 0.000001000.00000 76 D30 0.07128 0.07128 0.000001000.00000 77 D31 0.07228 0.07228 0.000001000.00000 78 D32 -0.01854 -0.01854 0.000001000.00000 79 D33 0.06023 0.06023 0.000001000.00000 80 D34 0.01004 0.01004 0.000001000.00000 81 D35 -0.03170 -0.03170 0.000001000.00000 82 D36 -0.07897 -0.07897 0.000001000.00000 83 D37 0.04744 0.04744 0.000001000.00000 84 D38 0.00569 0.00569 0.000001000.00000 85 D39 -0.04157 -0.04157 0.000001000.00000 86 D40 0.08215 0.08215 0.000001000.00000 87 D41 0.04040 0.04040 0.000001000.00000 88 D42 -0.00686 -0.00686 0.000001000.00000 RFO step: Lambda0=3.741598086D-02 Lambda=-2.69072204D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.175 Iteration 1 RMS(Cart)= 0.04292612 RMS(Int)= 0.00650740 Iteration 2 RMS(Cart)= 0.00976994 RMS(Int)= 0.00038299 Iteration 3 RMS(Cart)= 0.00001374 RMS(Int)= 0.00038285 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.01418 0.00000 -0.00352 -0.00352 2.05593 R2 2.05978 -0.01112 0.00000 -0.00315 -0.00315 2.05663 R3 7.57688 -0.03915 0.00000 0.10267 0.10231 7.67919 R4 2.68042 -0.00203 0.00000 0.00530 0.00558 2.68600 R5 2.05969 -0.00685 0.00000 -0.00335 -0.00335 2.05634 R6 2.05887 -0.01690 0.00000 -0.00373 -0.00373 2.05514 R7 2.61845 -0.00584 0.00000 -0.02861 -0.02826 2.59019 R8 2.05949 -0.01346 0.00000 -0.00228 -0.00228 2.05721 R9 2.76577 -0.01722 0.00000 0.02030 0.02031 2.78608 R10 2.06029 -0.00864 0.00000 -0.00187 -0.00187 2.05842 R11 2.70622 -0.05883 0.00000 -0.01982 -0.01984 2.68639 R12 2.06030 -0.01931 0.00000 -0.00380 -0.00380 2.05650 R13 2.06208 -0.00874 0.00000 -0.00295 -0.00295 2.05912 R14 6.38665 -0.01054 0.00000 -0.26317 -0.26298 6.12367 R15 2.06253 -0.01617 0.00000 -0.00230 -0.00230 2.06023 R16 2.06260 -0.01332 0.00000 -0.00247 -0.00247 2.06013 A1 2.07522 -0.00024 0.00000 0.00525 0.00532 2.08054 A2 1.81388 -0.00245 0.00000 -0.01244 -0.01264 1.80124 A3 2.15676 -0.00254 0.00000 -0.00007 -0.00013 2.15663 A4 2.26620 -0.00146 0.00000 0.00796 0.00802 2.27422 A5 1.95655 0.00162 0.00000 -0.00367 -0.00377 1.95277 A6 0.93248 0.00908 0.00000 0.00161 0.00203 0.93451 A7 2.19432 0.00927 0.00000 0.02442 0.02422 2.21854 A8 1.65868 0.00104 0.00000 0.01482 0.01402 1.67270 A9 0.87272 -0.01670 0.00000 -0.05299 -0.05250 0.82023 A10 2.02072 -0.00195 0.00000 0.00603 0.00546 2.02618 A11 1.89983 0.02319 0.00000 0.02214 0.02273 1.92256 A12 2.34982 -0.02064 0.00000 -0.02801 -0.02802 2.32181 A13 2.03313 -0.00722 0.00000 0.00105 0.00063 2.03376 A14 2.09996 0.02943 0.00000 0.01144 0.01240 2.11237 A15 2.02996 -0.01354 0.00000 -0.00230 -0.00307 2.02690 A16 1.95602 0.00230 0.00000 0.00374 0.00398 1.96001 A17 2.27741 0.00429 0.00000 -0.01506 -0.01538 2.26203 A18 2.02239 -0.00596 0.00000 0.01049 0.01060 2.03299 A19 2.38638 -0.01854 0.00000 -0.01748 -0.01860 2.36778 A20 1.86303 0.01810 0.00000 0.01299 0.01231 1.87534 A21 1.12501 0.00123 0.00000 0.03432 0.03453 1.15954 A22 2.03267 -0.00021 0.00000 0.00126 0.00063 2.03330 A23 1.62146 -0.00456 0.00000 0.00200 0.00313 1.62459 A24 2.13461 0.00898 0.00000 0.01125 0.01068 2.14530 A25 0.96683 -0.00748 0.00000 0.00433 0.00497 0.97179 A26 2.16299 -0.00408 0.00000 -0.00892 -0.00899 2.15400 A27 1.99856 0.00798 0.00000 0.01889 0.01860 2.01716 A28 1.65096 -0.00174 0.00000 0.00116 0.00123 1.65218 A29 2.28728 0.00700 0.00000 0.01057 0.01004 2.29732 A30 2.09582 -0.00335 0.00000 -0.01356 -0.01340 2.08242 D1 -0.61676 -0.00361 0.00000 0.01827 0.01857 -0.59819 D2 -2.83248 -0.00794 0.00000 -0.02035 -0.02033 -2.85281 D3 0.87006 0.01020 0.00000 -0.01196 -0.01258 0.85749 D4 3.06916 0.00460 0.00000 0.01674 0.01718 3.08634 D5 0.85343 0.00027 0.00000 -0.02188 -0.02171 0.83172 D6 -1.72721 0.01841 0.00000 -0.01348 -0.01396 -1.74117 D7 1.50729 -0.00656 0.00000 0.02686 0.02717 1.53446 D8 -0.70844 -0.01089 0.00000 -0.01176 -0.01172 -0.72016 D9 2.99411 0.00725 0.00000 -0.00337 -0.00397 2.99014 D10 -3.05237 0.00158 0.00000 0.00521 0.00547 -3.04690 D11 0.35337 -0.00046 0.00000 0.00699 0.00704 0.36041 D12 -0.37175 -0.00102 0.00000 0.00996 0.01003 -0.36172 D13 3.03398 -0.00306 0.00000 0.01174 0.01161 3.04559 D14 1.79314 -0.00394 0.00000 0.02212 0.02232 1.81545 D15 -1.08431 -0.00598 0.00000 0.02390 0.02389 -1.06043 D16 -1.69423 -0.00480 0.00000 -0.05310 -0.05345 -1.74768 D17 0.92189 0.00817 0.00000 -0.03340 -0.03387 0.88803 D18 0.42215 -0.00877 0.00000 -0.03242 -0.03264 0.38951 D19 3.03827 0.00420 0.00000 -0.01272 -0.01306 3.02521 D20 -2.53434 -0.01417 0.00000 -0.03569 -0.03590 -2.57025 D21 0.08178 -0.00120 0.00000 -0.01599 -0.01632 0.06545 D22 -0.02341 0.00410 0.00000 0.03381 0.03345 0.01004 D23 3.06328 -0.01174 0.00000 -0.04619 -0.04641 3.01687 D24 -1.15442 -0.00855 0.00000 -0.03574 -0.03547 -1.18989 D25 2.59362 0.01883 0.00000 0.05442 0.05400 2.64762 D26 -0.60287 0.00299 0.00000 -0.02557 -0.02587 -0.62874 D27 1.46261 0.00618 0.00000 -0.01512 -0.01492 1.44769 D28 1.13300 -0.00966 0.00000 -0.00572 -0.00509 1.12791 D29 -0.08350 -0.00370 0.00000 -0.02050 -0.02046 -0.10396 D30 -2.98218 -0.00594 0.00000 -0.00239 -0.00192 -2.98410 D31 -1.73634 -0.01283 0.00000 -0.00288 -0.00246 -1.73879 D32 -2.95284 -0.00687 0.00000 -0.01767 -0.01783 -2.97067 D33 0.43167 -0.00911 0.00000 0.00044 0.00072 0.43239 D34 -3.08308 -0.01352 0.00000 -0.00699 -0.00650 -3.08958 D35 -0.83726 -0.01403 0.00000 -0.02143 -0.02126 -0.85852 D36 1.56181 -0.01464 0.00000 -0.03163 -0.03172 1.53009 D37 0.72855 0.00662 0.00000 0.03374 0.03407 0.76263 D38 2.97437 0.00611 0.00000 0.01929 0.01931 2.99368 D39 -0.90974 0.00550 0.00000 0.00909 0.00885 -0.90089 D40 -1.43659 0.00614 0.00000 0.02503 0.02539 -1.41120 D41 0.80923 0.00563 0.00000 0.01058 0.01063 0.81986 D42 -3.07488 0.00502 0.00000 0.00038 0.00017 -3.07472 Item Value Threshold Converged? Maximum Force 0.058833 0.000450 NO RMS Force 0.012559 0.000300 NO Maximum Displacement 0.162043 0.001800 NO RMS Displacement 0.048812 0.001200 NO Predicted change in Energy=-6.399655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076191 0.910482 1.683351 2 1 0 0.426181 0.098187 2.001627 3 1 0 1.779240 1.338216 2.395541 4 6 0 -1.037690 2.674002 -1.305759 5 1 0 -1.694875 2.185046 -2.022095 6 1 0 -0.198590 3.224524 -1.724765 7 6 0 -1.362681 2.292718 -0.029929 8 1 0 -1.899120 1.351194 0.074370 9 6 0 1.504535 1.094137 0.340559 10 1 0 2.224195 1.906048 0.243655 11 6 0 -0.532448 2.697800 1.119101 12 1 0 0.369723 3.290560 1.257004 13 1 0 -1.054563 2.389256 2.024372 14 6 0 0.938265 0.601523 -0.866728 15 1 0 0.100340 -0.095330 -0.896320 16 1 0 1.538273 0.753205 -1.764201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087950 0.000000 3 H 1.088324 1.877128 0.000000 4 C 4.063652 4.440331 4.839322 0.000000 5 H 4.799338 5.004418 5.683494 1.088167 0.000000 6 H 4.312204 4.904112 4.944379 1.087534 1.846020 7 C 3.285422 3.484712 4.082358 1.370670 2.022540 8 H 3.411088 3.269766 4.349521 2.096817 2.265434 9 C 1.421372 2.216734 2.087579 3.416028 4.124130 10 H 2.093273 3.097044 2.269588 3.691928 4.535480 11 C 2.469940 2.907888 2.970129 2.477050 3.388401 12 H 2.519055 3.278551 2.663579 2.988094 4.029543 13 H 2.615947 2.728025 3.045142 3.342324 4.101901 14 C 2.572427 2.956862 3.448529 2.896949 3.282658 15 H 2.935753 2.922621 3.963598 3.021912 3.112922 16 H 3.481935 3.980861 4.207583 3.245799 3.545409 6 7 8 9 10 6 H 0.000000 7 C 2.257396 0.000000 8 H 3.104522 1.088629 0.000000 9 C 3.421220 3.129662 3.423712 0.000000 10 H 3.388649 3.618016 4.163922 1.089266 0.000000 11 C 2.911438 1.474330 2.184628 2.706873 2.998726 12 H 3.036162 2.377627 3.210516 2.636654 2.526423 13 H 3.935274 2.079521 2.365027 3.325889 3.762273 14 C 2.984761 2.975689 3.081951 1.421574 2.142045 15 H 3.434692 2.931525 2.651888 2.217311 3.133021 16 H 3.020871 3.713937 3.943806 2.132461 2.414752 11 12 13 14 15 11 C 0.000000 12 H 1.088253 0.000000 13 H 1.089642 1.851970 0.000000 14 C 3.240508 3.473384 3.940280 0.000000 15 H 3.501988 4.021645 4.004674 1.090228 0.000000 16 H 4.047562 4.114773 4.873679 1.090172 1.881723 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 -1.827986 -0.694945 0.234047 2 1 0 -1.896872 -0.868374 1.305873 3 1 0 -2.486901 -1.243699 -0.436139 4 6 0 2.021549 0.506745 -0.266248 5 1 0 2.619891 1.097781 0.424238 6 1 0 1.877313 0.930207 -1.257513 7 6 0 1.450595 -0.552154 0.390624 8 1 0 1.342398 -0.453940 1.469401 9 6 0 -1.393649 0.531969 -0.337207 10 1 0 -1.484457 0.537563 -1.422668 11 6 0 0.473610 -1.427003 -0.283013 12 1 0 0.030012 -1.479242 -1.275377 13 1 0 0.263051 -2.259240 0.388080 14 6 0 -0.622294 1.577423 0.239777 15 1 0 -0.328313 1.597608 1.289427 16 1 0 -0.547076 2.489122 -0.353201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6465183 2.6869033 1.9349388 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 214.9100128240 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) = -231.519728859 A.U. after 16 cycles Convg = 0.1669D-08 -V/T = 2.0050 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 -0.019604924 0.026476931 -0.030160832 2 1 0.008100940 0.008939904 -0.005147401 3 1 -0.017413463 -0.003078570 0.003899441 4 6 -0.015736881 -0.049089744 0.004119878 5 1 0.011615765 0.009793022 -0.007954325 6 1 -0.015120187 0.007749512 0.019162009 7 6 0.087616373 0.026522065 -0.002752586 8 1 -0.015118373 0.023594516 0.006691379 9 6 -0.030302653 -0.019843857 -0.051845458 10 1 0.004397561 -0.015288966 -0.004452278 11 6 -0.021124104 -0.062757305 0.031314079 12 1 -0.025036195 0.009333454 -0.017587790 13 1 0.012264984 0.017234465 0.003208859 14 6 0.035701210 0.014739506 0.044352834 15 1 0.014871326 0.005281668 0.002178853 16 1 -0.015111380 0.000393399 0.004973337 ------------------------------------------------------------------- Cartesian Forces: Max 0.087616373 RMS 0.025175339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063137426 RMS 0.012688609 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 --- -0.16639 -0.00137 0.00639 0.00740 0.00854 Eigenvalues --- 0.01367 0.01584 0.01609 0.01829 0.01912 Eigenvalues --- 0.02079 0.02164 0.02274 0.02537 0.02794 Eigenvalues --- 0.03942 0.04408 0.05815 0.06264 0.06840 Eigenvalues --- 0.06936 0.07188 0.07670 0.08386 0.11580 Eigenvalues --- 0.11833 0.15067 0.20831 0.30936 0.33433 Eigenvalues --- 0.34951 0.35257 0.35305 0.35421 0.35531 Eigenvalues --- 0.35603 0.35650 0.35732 0.35801 0.35856 Eigenvalues --- 0.39305 0.452271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A6 A25 A9 A21 R9 1 0.29677 -0.26075 -0.25990 0.25767 0.23734 R4 R11 R7 D17 D24 1 0.20577 -0.18419 -0.17909 -0.17624 -0.16532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00090 -0.00181 0.04300 -0.16639 2 R2 -0.00142 0.00150 -0.03322 -0.00137 3 R3 0.65781 -0.09491 -0.00272 0.00639 4 R4 -0.03540 0.20577 0.00150 0.00740 5 R5 -0.00141 0.00243 -0.00329 0.00854 6 R6 -0.00086 0.00338 0.01620 0.01367 7 R7 -0.04060 -0.17909 0.00042 0.01584 8 R8 0.00030 0.00045 -0.02393 0.01609 9 R9 0.02796 0.23734 0.00384 0.01829 10 R10 0.00024 0.00020 -0.00046 0.01912 11 R11 0.03839 -0.18419 -0.00031 0.02079 12 R12 0.00183 -0.00133 -0.00858 0.02164 13 R13 0.00221 -0.00215 -0.00726 0.02274 14 R14 -0.64159 0.06668 0.00728 0.02537 15 R15 0.00165 0.00577 0.01454 0.02794 16 R16 0.00216 -0.00045 -0.00125 0.03942 17 A1 0.01237 0.03007 0.01211 0.04408 18 A2 -0.00963 -0.01576 -0.03056 0.05815 19 A3 0.01416 -0.00368 -0.03048 0.06264 20 A4 0.01730 -0.05606 -0.00091 0.06840 21 A5 -0.00188 -0.11992 -0.00416 0.06936 22 A6 -0.07362 0.29677 0.00003 0.07188 23 A7 0.02171 0.05459 -0.01543 0.07670 24 A8 0.01640 0.07272 -0.00311 0.08386 25 A9 -0.07027 -0.25990 -0.00510 0.11580 26 A10 0.01357 -0.03287 -0.02909 0.11833 27 A11 -0.00005 0.08736 0.00300 0.15067 28 A12 -0.01790 -0.07774 0.03425 0.20831 29 A13 -0.00549 0.04390 -0.00324 0.30936 30 A14 -0.00269 0.05495 -0.04679 0.33433 31 A15 0.01985 -0.09619 -0.00333 0.34951 32 A16 0.01006 -0.02796 -0.00848 0.35257 33 A17 -0.02350 -0.02353 -0.00210 0.35305 34 A18 0.01608 0.05104 0.00742 0.35421 35 A19 -0.00400 0.05168 0.01206 0.35531 36 A20 0.01263 -0.08651 -0.01642 0.35603 37 A21 0.08310 0.25767 -0.01277 0.35650 38 A22 -0.01780 0.01533 -0.02544 0.35732 39 A23 -0.00338 -0.04782 -0.00543 0.35801 40 A24 -0.01544 -0.05924 -0.02475 0.35856 41 A25 0.09902 -0.26075 -0.02721 0.39305 42 A26 0.00024 -0.03307 0.02596 0.45227 43 A27 -0.00109 0.10074 0.000001000.00000 44 A28 0.00195 0.02396 0.000001000.00000 45 A29 -0.01894 0.06617 0.000001000.00000 46 A30 -0.01804 -0.02645 0.000001000.00000 47 D1 0.04295 0.07048 0.000001000.00000 48 D2 -0.01050 0.00057 0.000001000.00000 49 D3 -0.04053 -0.06997 0.000001000.00000 50 D4 0.00218 0.13830 0.000001000.00000 51 D5 -0.05126 0.06839 0.000001000.00000 52 D6 -0.08130 -0.00215 0.000001000.00000 53 D7 0.08157 0.02153 0.000001000.00000 54 D8 0.02812 -0.04838 0.000001000.00000 55 D9 -0.00191 -0.11893 0.000001000.00000 56 D10 -0.00920 0.07095 0.000001000.00000 57 D11 -0.02480 0.06544 0.000001000.00000 58 D12 0.05015 -0.13902 0.000001000.00000 59 D13 0.03456 -0.14453 0.000001000.00000 60 D14 0.07456 -0.14130 0.000001000.00000 61 D15 0.05897 -0.14681 0.000001000.00000 62 D16 -0.09197 -0.15411 0.000001000.00000 63 D17 -0.06148 -0.17624 0.000001000.00000 64 D18 -0.05092 -0.11403 0.000001000.00000 65 D19 -0.02043 -0.13616 0.000001000.00000 66 D20 -0.02154 0.05098 0.000001000.00000 67 D21 0.00895 0.02885 0.000001000.00000 68 D22 0.01173 0.03660 0.000001000.00000 69 D23 -0.08017 -0.15875 0.000001000.00000 70 D24 -0.09142 -0.16532 0.000001000.00000 71 D25 0.03520 0.05268 0.000001000.00000 72 D26 -0.05670 -0.14267 0.000001000.00000 73 D27 -0.06795 -0.14924 0.000001000.00000 74 D28 0.09032 -0.14096 0.000001000.00000 75 D29 -0.00554 0.03584 0.000001000.00000 76 D30 0.07899 -0.14019 0.000001000.00000 77 D31 0.07526 -0.13626 0.000001000.00000 78 D32 -0.02061 0.04054 0.000001000.00000 79 D33 0.06392 -0.13549 0.000001000.00000 80 D34 0.01225 -0.06290 0.000001000.00000 81 D35 -0.03127 -0.01324 0.000001000.00000 82 D36 -0.07965 0.04535 0.000001000.00000 83 D37 0.05013 -0.04306 0.000001000.00000 84 D38 0.00661 0.00659 0.000001000.00000 85 D39 -0.04177 0.06518 0.000001000.00000 86 D40 0.08388 0.00670 0.000001000.00000 87 D41 0.04036 0.05636 0.000001000.00000 88 D42 -0.00802 0.11495 0.000001000.00000 RFO step: Lambda0=1.045310653D-02 Lambda=-6.98273989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.05295361 RMS(Int)= 0.00509813 Iteration 2 RMS(Cart)= 0.00765539 RMS(Int)= 0.00045437 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00045432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05593 -0.01302 0.00000 -0.00819 -0.00819 2.04774 R2 2.05663 -0.00991 0.00000 -0.00742 -0.00742 2.04921 R3 7.67919 -0.04186 0.00000 -0.24791 -0.24796 7.43123 R4 2.68600 0.00201 0.00000 -0.01946 -0.01962 2.66639 R5 2.05634 -0.00618 0.00000 -0.00757 -0.00757 2.04877 R6 2.05514 -0.01513 0.00000 -0.01050 -0.01050 2.04464 R7 2.59019 0.00220 0.00000 0.01679 0.01666 2.60685 R8 2.05721 -0.01232 0.00000 -0.00688 -0.00688 2.05033 R9 2.78608 -0.01384 0.00000 -0.04455 -0.04462 2.74146 R10 2.05842 -0.00809 0.00000 -0.00527 -0.00527 2.05315 R11 2.68639 -0.06314 0.00000 -0.02651 -0.02661 2.65977 R12 2.05650 -0.01790 0.00000 -0.01140 -0.01140 2.04510 R13 2.05912 -0.00809 0.00000 -0.00794 -0.00794 2.05119 R14 6.12367 -0.00151 0.00000 -0.08847 -0.08820 6.03548 R15 2.06023 -0.01486 0.00000 -0.01006 -0.01006 2.05018 R16 2.06013 -0.01236 0.00000 -0.00843 -0.00843 2.05170 A1 2.08054 0.00004 0.00000 -0.00751 -0.00752 2.07303 A2 1.80124 -0.00238 0.00000 -0.01351 -0.01348 1.78776 A3 2.15663 -0.00278 0.00000 -0.00989 -0.01030 2.14634 A4 2.27422 -0.00235 0.00000 0.02295 0.02294 2.29716 A5 1.95277 0.00055 0.00000 0.02333 0.02362 1.97639 A6 0.93451 0.01225 0.00000 -0.01997 -0.02012 0.91439 A7 2.21854 0.00906 0.00000 0.01944 0.01925 2.23778 A8 1.67270 0.00201 0.00000 -0.00253 -0.00165 1.67105 A9 0.82023 -0.01803 0.00000 0.01124 0.01095 0.83118 A10 2.02618 -0.00250 0.00000 0.00658 0.00590 2.03208 A11 1.92256 0.02240 0.00000 0.02792 0.02766 1.95022 A12 2.32181 -0.01946 0.00000 -0.02479 -0.02570 2.29610 A13 2.03376 -0.00566 0.00000 -0.00776 -0.00817 2.02559 A14 2.11237 0.02767 0.00000 0.01744 0.01779 2.13015 A15 2.02690 -0.01390 0.00000 0.00107 0.00076 2.02765 A16 1.96001 0.00214 0.00000 0.01086 0.01123 1.97124 A17 2.26203 0.00302 0.00000 -0.01099 -0.01180 2.25023 A18 2.03299 -0.00475 0.00000 -0.00322 -0.00289 2.03011 A19 2.36778 -0.01781 0.00000 -0.05100 -0.05069 2.31710 A20 1.87534 0.01592 0.00000 0.04122 0.04204 1.91738 A21 1.15954 0.00330 0.00000 -0.06048 -0.06013 1.09940 A22 2.03330 -0.00011 0.00000 0.00500 0.00302 2.03632 A23 1.62459 -0.00412 0.00000 0.02512 0.02344 1.64803 A24 2.14530 0.01009 0.00000 0.05082 0.05070 2.19600 A25 0.97179 -0.00930 0.00000 0.00956 0.00985 0.98164 A26 2.15400 -0.00411 0.00000 -0.00899 -0.00913 2.14487 A27 2.01716 0.00814 0.00000 0.00986 0.00953 2.02670 A28 1.65218 -0.00271 0.00000 -0.00318 -0.00312 1.64906 A29 2.29732 0.00813 0.00000 0.01872 0.01843 2.31575 A30 2.08242 -0.00299 0.00000 -0.00794 -0.00795 2.07447 D1 -0.59819 -0.00245 0.00000 -0.01059 -0.01053 -0.60872 D2 -2.85281 -0.00772 0.00000 -0.03208 -0.03240 -2.88521 D3 0.85749 0.00888 0.00000 0.02447 0.02427 0.88176 D4 3.08634 0.00664 0.00000 -0.00873 -0.00860 3.07774 D5 0.83172 0.00137 0.00000 -0.03022 -0.03047 0.80125 D6 -1.74117 0.01797 0.00000 0.02633 0.02620 -1.71496 D7 1.53446 -0.00653 0.00000 -0.00948 -0.00936 1.52510 D8 -0.72016 -0.01180 0.00000 -0.03097 -0.03123 -0.75139 D9 2.99014 0.00480 0.00000 0.02558 0.02545 3.01558 D10 -3.04690 0.00213 0.00000 0.00131 0.00144 -3.04546 D11 0.36041 0.00095 0.00000 0.01666 0.01675 0.37716 D12 -0.36172 -0.00278 0.00000 0.01388 0.01397 -0.34775 D13 3.04559 -0.00396 0.00000 0.02923 0.02929 3.07487 D14 1.81545 -0.00633 0.00000 0.02841 0.02830 1.84375 D15 -1.06043 -0.00751 0.00000 0.04376 0.04361 -1.01682 D16 -1.74768 -0.00490 0.00000 0.00473 0.00416 -1.74351 D17 0.88803 0.00793 0.00000 0.02759 0.02675 0.91477 D18 0.38951 -0.00912 0.00000 0.00538 0.00551 0.39502 D19 3.02521 0.00372 0.00000 0.02823 0.02809 3.05330 D20 -2.57025 -0.01309 0.00000 -0.06592 -0.06537 -2.63562 D21 0.06545 -0.00025 0.00000 -0.04307 -0.04278 0.02267 D22 0.01004 0.00431 0.00000 0.04228 0.04242 0.05246 D23 3.01687 -0.01471 0.00000 -0.00249 -0.00187 3.01500 D24 -1.18989 -0.00842 0.00000 0.03277 0.03275 -1.15714 D25 2.64762 0.01929 0.00000 0.06262 0.06260 2.71022 D26 -0.62874 0.00027 0.00000 0.01784 0.01831 -0.61043 D27 1.44769 0.00656 0.00000 0.05310 0.05292 1.50061 D28 1.12791 -0.01296 0.00000 -0.03536 -0.03506 1.09285 D29 -0.10396 -0.00399 0.00000 -0.04807 -0.04801 -0.15197 D30 -2.98410 -0.00819 0.00000 -0.01645 -0.01617 -3.00027 D31 -1.73879 -0.01510 0.00000 -0.02116 -0.02102 -1.75981 D32 -2.97067 -0.00613 0.00000 -0.03387 -0.03396 -3.00463 D33 0.43239 -0.01033 0.00000 -0.00225 -0.00213 0.43026 D34 -3.08958 -0.01373 0.00000 -0.00519 -0.00454 -3.09411 D35 -0.85852 -0.01287 0.00000 -0.01826 -0.01783 -0.87636 D36 1.53009 -0.01306 0.00000 -0.01629 -0.01601 1.51408 D37 0.76263 0.00602 0.00000 0.04408 0.04481 0.80743 D38 2.99368 0.00688 0.00000 0.03100 0.03151 3.02519 D39 -0.90089 0.00669 0.00000 0.03298 0.03333 -0.86757 D40 -1.41120 0.00440 0.00000 -0.00906 -0.00964 -1.42084 D41 0.81986 0.00526 0.00000 -0.02213 -0.02294 0.79692 D42 -3.07472 0.00506 0.00000 -0.02015 -0.02112 -3.09584 Item Value Threshold Converged? Maximum Force 0.063137 0.000450 NO RMS Force 0.012689 0.000300 NO Maximum Displacement 0.193212 0.001800 NO RMS Displacement 0.058479 0.001200 NO Predicted change in Energy=-2.211068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055126 0.929196 1.647473 2 1 0 0.397747 0.122919 1.950784 3 1 0 1.744068 1.342942 2.375544 4 6 0 -0.954881 2.600561 -1.290293 5 1 0 -1.592632 2.121239 -2.024413 6 1 0 -0.123863 3.175772 -1.676576 7 6 0 -1.307030 2.252702 -0.002672 8 1 0 -1.854410 1.322340 0.106899 9 6 0 1.475717 1.116699 0.313741 10 1 0 2.205804 1.914341 0.208038 11 6 0 -0.535099 2.680453 1.148734 12 1 0 0.335798 3.314007 1.255243 13 1 0 -1.053572 2.407269 2.062376 14 6 0 0.879880 0.654638 -0.874751 15 1 0 0.052413 -0.046945 -0.884876 16 1 0 1.451910 0.803435 -1.785471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083618 0.000000 3 H 1.084396 1.865866 0.000000 4 C 3.932436 4.298011 4.722742 0.000000 5 H 4.681274 4.874124 5.576642 1.084163 0.000000 6 H 4.181677 4.769668 4.823703 1.081976 1.841280 7 C 3.170871 3.355329 3.974012 1.379487 2.046042 8 H 3.315619 3.148133 4.253965 2.096461 2.291126 9 C 1.410991 2.197619 2.091466 3.268421 3.986330 10 H 2.089628 3.084709 2.288619 3.564523 4.410755 11 C 2.417531 2.838040 2.913520 2.476177 3.391159 12 H 2.521626 3.266598 2.668969 2.941872 3.987190 13 H 2.608342 2.708697 3.009594 3.359686 4.132098 14 C 2.543169 2.915275 3.432929 2.706592 3.096120 15 H 2.893281 2.861657 3.927317 2.861519 2.950548 16 H 3.458085 3.941315 4.206004 3.044257 3.326099 6 7 8 9 10 6 H 0.000000 7 C 2.248088 0.000000 8 H 3.100127 1.084990 0.000000 9 C 3.280213 3.022300 3.342875 0.000000 10 H 3.251204 3.535377 4.104392 1.086478 0.000000 11 C 2.897729 1.450719 2.161127 2.680657 2.997397 12 H 2.970852 2.325425 3.175286 2.648397 2.559810 13 H 3.928704 2.086277 2.375353 3.334756 3.782206 14 C 2.829583 2.845506 2.980907 1.407492 2.125408 15 H 3.323216 2.813315 2.548437 2.194663 3.110981 16 H 2.850070 3.590333 3.844747 2.122591 2.403445 11 12 13 14 15 11 C 0.000000 12 H 1.082218 0.000000 13 H 1.085442 1.844989 0.000000 14 C 3.193836 3.450384 3.928953 0.000000 15 H 3.452454 3.994549 3.991574 1.084907 0.000000 16 H 4.010107 4.098124 4.863707 1.085711 1.868905 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 -1.805449 -0.613910 0.230137 2 1 0 -1.860251 -0.783814 1.298948 3 1 0 -2.492217 -1.145916 -0.418887 4 6 0 1.940926 0.474952 -0.262930 5 1 0 2.564030 1.056633 0.406994 6 1 0 1.808481 0.869480 -1.261669 7 6 0 1.361790 -0.598733 0.381108 8 1 0 1.272384 -0.516156 1.459250 9 6 0 -1.324815 0.587291 -0.332894 10 1 0 -1.429569 0.620062 -1.413813 11 6 0 0.400420 -1.463634 -0.276388 12 1 0 0.008355 -1.493777 -1.284640 13 1 0 0.170600 -2.311400 0.361310 14 6 0 -0.486401 1.560410 0.242550 15 1 0 -0.207094 1.552013 1.290853 16 1 0 -0.353551 2.474620 -0.327835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6619435 2.9052430 2.0437363 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 218.3346028872 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) = -231.541108078 A.U. after 14 cycles Convg = 0.7672D-08 -V/T = 2.0044 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 -0.020002564 0.025078618 -0.027626070 2 1 0.005984816 0.006601150 -0.003567677 3 1 -0.014521255 -0.001875690 0.003771619 4 6 -0.010917408 -0.046784729 0.014065588 5 1 0.010462484 0.006493122 -0.006775477 6 1 -0.013139926 0.008982310 0.015582460 7 6 0.072233764 0.028023847 -0.005403587 8 1 -0.016225686 0.020734403 0.005112606 9 6 -0.021962778 -0.014160521 -0.041450148 10 1 0.004865289 -0.013126503 -0.003653793 11 6 -0.015572693 -0.056237131 0.024667802 12 1 -0.020759682 0.009441871 -0.014698503 13 1 0.009732543 0.013470261 0.002641608 14 6 0.030186402 0.010264743 0.033153287 15 1 0.012133624 0.002777440 0.001045914 16 1 -0.012496930 0.000316810 0.003134370 ------------------------------------------------------------------- Cartesian Forces: Max 0.072233764 RMS 0.021479247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047824951 RMS 0.010480690 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15962 -0.00129 0.00688 0.00737 0.01023 Eigenvalues --- 0.01351 0.01509 0.01646 0.01833 0.01912 Eigenvalues --- 0.02094 0.02153 0.02324 0.02617 0.02916 Eigenvalues --- 0.03997 0.04569 0.05891 0.06438 0.06896 Eigenvalues --- 0.06942 0.07224 0.07704 0.08390 0.11557 Eigenvalues --- 0.11781 0.15059 0.20983 0.30937 0.33390 Eigenvalues --- 0.34960 0.35253 0.35304 0.35423 0.35533 Eigenvalues --- 0.35605 0.35660 0.35728 0.35801 0.35893 Eigenvalues --- 0.39293 0.456121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A6 A9 A25 A21 R9 1 0.28552 -0.26891 -0.26451 0.23467 0.23080 R4 R11 R7 D17 D23 1 0.19791 -0.19300 -0.17654 -0.17275 -0.17095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00058 -0.00290 0.04683 -0.15962 2 R2 -0.00113 0.00030 -0.03087 -0.00129 3 R3 0.66555 -0.16689 -0.00031 0.00688 4 R4 -0.03459 0.19791 0.00142 0.00737 5 R5 -0.00111 0.00018 0.01274 0.01023 6 R6 -0.00045 0.00167 0.01168 0.01351 7 R7 -0.04008 -0.17654 -0.01048 0.01509 8 R8 0.00056 -0.00028 -0.00802 0.01646 9 R9 0.03151 0.23080 0.00400 0.01833 10 R10 0.00044 -0.00055 -0.00144 0.01912 11 R11 0.03801 -0.19300 -0.00171 0.02094 12 R12 0.00226 -0.00332 -0.00552 0.02153 13 R13 0.00250 -0.00426 -0.00313 0.02324 14 R14 -0.63691 -0.01770 0.00149 0.02617 15 R15 0.00204 0.00473 0.01505 0.02916 16 R16 0.00247 -0.00163 0.00231 0.03997 17 A1 0.01290 0.02881 0.01483 0.04569 18 A2 -0.00906 -0.02154 -0.01842 0.05891 19 A3 0.01328 -0.00235 -0.02654 0.06438 20 A4 0.01576 -0.04646 0.00633 0.06896 21 A5 -0.00307 -0.11443 -0.00281 0.06942 22 A6 -0.07051 0.28552 -0.00327 0.07224 23 A7 0.02008 0.07010 -0.01377 0.07704 24 A8 0.01367 0.07174 -0.00293 0.08390 25 A9 -0.06959 -0.26891 -0.00613 0.11557 26 A10 0.01315 -0.02971 -0.02229 0.11781 27 A11 -0.00240 0.09913 0.00225 0.15059 28 A12 -0.01392 -0.08171 0.02540 0.20983 29 A13 -0.00503 0.04778 -0.00251 0.30937 30 A14 -0.00426 0.04994 -0.03588 0.33390 31 A15 0.01862 -0.09148 -0.00106 0.34960 32 A16 0.00662 -0.02561 -0.00751 0.35253 33 A17 -0.01842 -0.03031 -0.00191 0.35304 34 A18 0.01457 0.05317 0.00461 0.35423 35 A19 -0.00246 0.03047 0.00750 0.35533 36 A20 0.00804 -0.07932 -0.01078 0.35605 37 A21 0.08486 0.23467 -0.00763 0.35660 38 A22 -0.01738 0.01737 -0.01845 0.35728 39 A23 -0.00236 -0.02327 -0.00349 0.35801 40 A24 -0.01711 -0.03777 -0.02006 0.35893 41 A25 0.09395 -0.26451 -0.02082 0.39293 42 A26 -0.00046 -0.03638 0.01581 0.45612 43 A27 -0.00159 0.11203 0.000001000.00000 44 A28 0.00384 0.02131 0.000001000.00000 45 A29 -0.01978 0.07714 0.000001000.00000 46 A30 -0.01799 -0.03125 0.000001000.00000 47 D1 0.04291 0.07713 0.000001000.00000 48 D2 -0.00832 -0.01481 0.000001000.00000 49 D3 -0.04069 -0.06447 0.000001000.00000 50 D4 0.00203 0.14301 0.000001000.00000 51 D5 -0.04920 0.05106 0.000001000.00000 52 D6 -0.08157 0.00140 0.000001000.00000 53 D7 0.08283 0.02634 0.000001000.00000 54 D8 0.03160 -0.06561 0.000001000.00000 55 D9 -0.00077 -0.11527 0.000001000.00000 56 D10 -0.00843 0.07034 0.000001000.00000 57 D11 -0.02348 0.07366 0.000001000.00000 58 D12 0.04972 -0.13515 0.000001000.00000 59 D13 0.03466 -0.13183 0.000001000.00000 60 D14 0.07320 -0.12711 0.000001000.00000 61 D15 0.05815 -0.12379 0.000001000.00000 62 D16 -0.08842 -0.16174 0.000001000.00000 63 D17 -0.06224 -0.17275 0.000001000.00000 64 D18 -0.05157 -0.11931 0.000001000.00000 65 D19 -0.02539 -0.13032 0.000001000.00000 66 D20 -0.01582 0.02230 0.000001000.00000 67 D21 0.01035 0.01129 0.000001000.00000 68 D22 0.00900 0.05548 0.000001000.00000 69 D23 -0.07703 -0.17095 0.000001000.00000 70 D24 -0.08958 -0.15652 0.000001000.00000 71 D25 0.02911 0.08036 0.000001000.00000 72 D26 -0.05692 -0.14607 0.000001000.00000 73 D27 -0.06948 -0.13164 0.000001000.00000 74 D28 0.08893 -0.16137 0.000001000.00000 75 D29 -0.00264 0.01321 0.000001000.00000 76 D30 0.07757 -0.15414 0.000001000.00000 77 D31 0.07473 -0.14691 0.000001000.00000 78 D32 -0.01683 0.02767 0.000001000.00000 79 D33 0.06338 -0.13968 0.000001000.00000 80 D34 0.00878 -0.06776 0.000001000.00000 81 D35 -0.03298 -0.02299 0.000001000.00000 82 D36 -0.08079 0.03794 0.000001000.00000 83 D37 0.04617 -0.02014 0.000001000.00000 84 D38 0.00441 0.02463 0.000001000.00000 85 D39 -0.04341 0.08556 0.000001000.00000 86 D40 0.08394 0.00296 0.000001000.00000 87 D41 0.04217 0.04773 0.000001000.00000 88 D42 -0.00564 0.10866 0.000001000.00000 RFO step: Lambda0=1.272685480D-02 Lambda=-5.45501894D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.05912720 RMS(Int)= 0.00591350 Iteration 2 RMS(Cart)= 0.00843825 RMS(Int)= 0.00065790 Iteration 3 RMS(Cart)= 0.00001294 RMS(Int)= 0.00065785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04774 -0.00954 0.00000 -0.00680 -0.00680 2.04094 R2 2.04921 -0.00741 0.00000 -0.00627 -0.00627 2.04294 R3 7.43123 -0.03913 0.00000 -0.25495 -0.25569 7.17554 R4 2.66639 0.00493 0.00000 -0.02696 -0.02659 2.63979 R5 2.04877 -0.00444 0.00000 -0.00639 -0.00639 2.04238 R6 2.04464 -0.01088 0.00000 -0.00831 -0.00831 2.03633 R7 2.60685 -0.00458 0.00000 0.01093 0.01134 2.61819 R8 2.05033 -0.00908 0.00000 -0.00523 -0.00523 2.04510 R9 2.74146 -0.01285 0.00000 -0.06585 -0.06581 2.67566 R10 2.05315 -0.00601 0.00000 -0.00488 -0.00488 2.04826 R11 2.65977 -0.04782 0.00000 -0.00646 -0.00642 2.65336 R12 2.04510 -0.01263 0.00000 -0.00760 -0.00760 2.03750 R13 2.05119 -0.00582 0.00000 -0.00604 -0.00604 2.04515 R14 6.03548 0.00068 0.00000 -0.01540 -0.01490 6.02057 R15 2.05018 -0.01106 0.00000 -0.00890 -0.00890 2.04128 R16 2.05170 -0.00917 0.00000 -0.00706 -0.00706 2.04464 A1 2.07303 0.00044 0.00000 -0.00707 -0.00704 2.06598 A2 1.78776 -0.00263 0.00000 -0.01645 -0.01676 1.77100 A3 2.14634 -0.00177 0.00000 -0.00638 -0.00712 2.13922 A4 2.29716 -0.00213 0.00000 0.02259 0.02285 2.32001 A5 1.97639 -0.00080 0.00000 0.02478 0.02495 2.00134 A6 0.91439 0.01222 0.00000 -0.02566 -0.02516 0.88923 A7 2.23778 0.00799 0.00000 0.00780 0.00659 2.24437 A8 1.67105 0.00085 0.00000 -0.02200 -0.02016 1.65089 A9 0.83118 -0.01429 0.00000 0.05149 0.05180 0.88297 A10 2.03208 -0.00184 0.00000 0.00695 0.00632 2.03840 A11 1.95022 0.01862 0.00000 0.02589 0.02607 1.97629 A12 2.29610 -0.01652 0.00000 -0.02615 -0.02803 2.26807 A13 2.02559 -0.00395 0.00000 -0.01329 -0.01387 2.01172 A14 2.13015 0.02099 0.00000 0.01310 0.01444 2.14459 A15 2.02765 -0.01111 0.00000 0.00460 0.00379 2.03144 A16 1.97124 0.00197 0.00000 0.01463 0.01511 1.98635 A17 2.25023 0.00107 0.00000 -0.01362 -0.01420 2.23604 A18 2.03011 -0.00273 0.00000 -0.00316 -0.00305 2.02706 A19 2.31710 -0.01460 0.00000 -0.05049 -0.05043 2.26666 A20 1.91738 0.01186 0.00000 0.04757 0.04796 1.96534 A21 1.09940 0.00488 0.00000 -0.05348 -0.05331 1.04610 A22 2.03632 0.00023 0.00000 0.00102 0.00049 2.03681 A23 1.64803 -0.00429 0.00000 0.00177 0.00053 1.64856 A24 2.19600 0.00833 0.00000 0.04459 0.04447 2.24048 A25 0.98164 -0.00871 0.00000 0.02366 0.02461 1.00625 A26 2.14487 -0.00366 0.00000 -0.00915 -0.00948 2.13539 A27 2.02670 0.00780 0.00000 0.00560 0.00461 2.03131 A28 1.64906 -0.00208 0.00000 -0.00229 -0.00180 1.64726 A29 2.31575 0.00766 0.00000 0.02100 0.01997 2.33572 A30 2.07447 -0.00320 0.00000 -0.00964 -0.00967 2.06480 D1 -0.60872 -0.00241 0.00000 -0.03380 -0.03396 -0.64267 D2 -2.88521 -0.00700 0.00000 -0.02589 -0.02616 -2.91138 D3 0.88176 0.00733 0.00000 0.04459 0.04381 0.92557 D4 3.07774 0.00608 0.00000 -0.02598 -0.02581 3.05193 D5 0.80125 0.00149 0.00000 -0.01806 -0.01802 0.78323 D6 -1.71496 0.01582 0.00000 0.05241 0.05196 -1.66300 D7 1.52510 -0.00540 0.00000 -0.02350 -0.02337 1.50173 D8 -0.75139 -0.00999 0.00000 -0.01559 -0.01558 -0.76697 D9 3.01558 0.00434 0.00000 0.05489 0.05440 3.06998 D10 -3.04546 0.00223 0.00000 -0.00372 -0.00316 -3.04863 D11 0.37716 0.00128 0.00000 0.00536 0.00567 0.38283 D12 -0.34775 -0.00270 0.00000 0.02229 0.02259 -0.32516 D13 3.07487 -0.00364 0.00000 0.03137 0.03143 3.10630 D14 1.84375 -0.00516 0.00000 0.03554 0.03601 1.87976 D15 -1.01682 -0.00611 0.00000 0.04461 0.04485 -0.97197 D16 -1.74351 -0.00589 0.00000 0.00741 0.00555 -1.73796 D17 0.91477 0.00403 0.00000 0.01821 0.01604 0.93081 D18 0.39502 -0.00890 0.00000 -0.00904 -0.00845 0.38656 D19 3.05330 0.00102 0.00000 0.00176 0.00203 3.05534 D20 -2.63562 -0.01223 0.00000 -0.08761 -0.08694 -2.72255 D21 0.02267 -0.00231 0.00000 -0.07681 -0.07645 -0.05378 D22 0.05246 0.00575 0.00000 0.06260 0.06304 0.11550 D23 3.01500 -0.01156 0.00000 0.05156 0.05176 3.06676 D24 -1.15714 -0.00608 0.00000 0.07773 0.07709 -1.08005 D25 2.71022 0.01754 0.00000 0.06881 0.06914 2.77936 D26 -0.61043 0.00023 0.00000 0.05777 0.05787 -0.55256 D27 1.50061 0.00571 0.00000 0.08394 0.08320 1.58381 D28 1.09285 -0.01192 0.00000 -0.02560 -0.02426 1.06859 D29 -0.15197 -0.00426 0.00000 -0.05210 -0.05174 -0.20371 D30 -3.00027 -0.00743 0.00000 0.00013 0.00098 -2.99929 D31 -1.75981 -0.01355 0.00000 -0.01856 -0.01762 -1.77743 D32 -3.00463 -0.00588 0.00000 -0.04506 -0.04510 -3.04972 D33 0.43026 -0.00906 0.00000 0.00717 0.00763 0.43789 D34 -3.09411 -0.01131 0.00000 -0.00738 -0.00637 -3.10048 D35 -0.87636 -0.01080 0.00000 -0.02683 -0.02637 -0.90272 D36 1.51408 -0.01095 0.00000 -0.02384 -0.02373 1.49035 D37 0.80743 0.00545 0.00000 0.03169 0.03211 0.83954 D38 3.02519 0.00596 0.00000 0.01224 0.01211 3.03730 D39 -0.86757 0.00581 0.00000 0.01523 0.01475 -0.85282 D40 -1.42084 0.00385 0.00000 -0.00066 -0.00042 -1.42126 D41 0.79692 0.00436 0.00000 -0.02011 -0.02042 0.77650 D42 -3.09584 0.00420 0.00000 -0.01712 -0.01778 -3.11362 Item Value Threshold Converged? Maximum Force 0.047825 0.000450 NO RMS Force 0.010481 0.000300 NO Maximum Displacement 0.238308 0.001800 NO RMS Displacement 0.063845 0.001200 NO Predicted change in Energy=-1.805953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059244 0.933489 1.605688 2 1 0 0.393900 0.133143 1.894135 3 1 0 1.734324 1.333521 2.349307 4 6 0 -0.862349 2.516738 -1.261196 5 1 0 -1.466525 2.033631 -2.015962 6 1 0 -0.029115 3.104844 -1.609091 7 6 0 -1.279093 2.241546 0.031153 8 1 0 -1.863415 1.337825 0.145444 9 6 0 1.461051 1.137658 0.283475 10 1 0 2.199621 1.922340 0.166798 11 6 0 -0.574633 2.684650 1.176647 12 1 0 0.276600 3.341953 1.253229 13 1 0 -1.085126 2.440605 2.099196 14 6 0 0.825197 0.706834 -0.891926 15 1 0 0.016071 -0.008744 -0.882373 16 1 0 1.371224 0.851536 -1.814742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080018 0.000000 3 H 1.081077 1.856024 0.000000 4 C 3.797133 4.149193 4.602005 0.000000 5 H 4.550403 4.728837 5.458128 1.080783 0.000000 6 H 4.029158 4.613301 4.681476 1.077580 1.838257 7 C 3.107731 3.273373 3.908840 1.385487 2.066166 8 H 3.292071 3.099137 4.219094 2.090599 2.305069 9 C 1.396918 2.177634 2.093013 3.112243 3.828953 10 H 2.085351 3.073361 2.307933 3.430472 4.268191 11 C 2.433146 2.821885 2.920953 2.460499 3.378173 12 H 2.556846 3.274291 2.712959 2.881062 3.929097 13 H 2.667072 2.748445 3.039323 3.368629 4.152784 14 C 2.518774 2.877025 3.424156 2.501984 2.876775 15 H 2.857701 2.805687 3.898438 2.700590 2.766661 16 H 3.435606 3.902181 4.207547 2.840450 3.080691 6 7 8 9 10 6 H 0.000000 7 C 2.235650 0.000000 8 H 3.092799 1.082222 0.000000 9 C 3.110020 2.964899 3.333346 0.000000 10 H 3.085346 3.495961 4.104920 1.083893 0.000000 11 C 2.869580 1.415896 2.130322 2.708311 3.049163 12 H 2.888349 2.263746 3.134227 2.683703 2.625575 13 H 3.912513 2.086635 2.374658 3.387850 3.846078 14 C 2.644736 2.763233 2.950071 1.404097 2.118347 15 H 3.197592 2.752414 2.530242 2.182065 3.098021 16 H 2.660947 3.516196 3.813357 2.119540 2.399867 11 12 13 14 15 11 C 0.000000 12 H 1.078198 0.000000 13 H 1.082246 1.839126 0.000000 14 C 3.185950 3.441875 3.949949 0.000000 15 H 3.441346 3.981939 4.012691 1.080197 0.000000 16 H 4.011867 4.100344 4.886481 1.081977 1.856295 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 -1.782492 -0.575944 0.230272 2 1 0 -1.811904 -0.747612 1.296153 3 1 0 -2.481218 -1.112852 -0.396018 4 6 0 1.822180 0.512190 -0.260167 5 1 0 2.438160 1.117216 0.389913 6 1 0 1.666024 0.879130 -1.261242 7 6 0 1.322199 -0.621398 0.359972 8 1 0 1.279106 -0.575849 1.440376 9 6 0 -1.287935 0.605321 -0.327767 10 1 0 -1.408620 0.665228 -1.403253 11 6 0 0.410773 -1.503225 -0.269666 12 1 0 0.050025 -1.514718 -1.285658 13 1 0 0.186558 -2.371764 0.335828 14 6 0 -0.404933 1.532666 0.248279 15 1 0 -0.145992 1.509957 1.296735 16 1 0 -0.250892 2.453598 -0.298373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6338905 3.1084232 2.1290699 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 221.1288500771 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) = -231.559523551 A.U. after 14 cycles Convg = 0.7985D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010869621 0.016954717 -0.027857750 2 1 0.003276013 0.005487187 -0.002267024 3 1 -0.012116730 -0.000421663 0.003639559 4 6 0.002707574 -0.046534643 0.011797055 5 1 0.008686744 0.005222279 -0.005854056 6 1 -0.012640808 0.011200098 0.011409878 7 6 0.053769539 0.022631081 0.003276185 8 1 -0.016116262 0.018085869 0.003339099 9 6 -0.016443766 -0.007756150 -0.021455968 10 1 0.004859857 -0.010833022 -0.003051221 11 6 -0.015410105 -0.040661155 0.015833900 12 1 -0.016327119 0.008151918 -0.011354619 13 1 0.009009118 0.008036870 0.001986936 14 6 0.016807030 0.011783008 0.018232152 15 1 0.010170047 -0.000247961 0.000616349 16 1 -0.009361513 -0.001098435 0.001709526 ------------------------------------------------------------------- Cartesian Forces: Max 0.053769539 RMS 0.016398716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033938943 RMS 0.007557585 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 --- -0.17953 0.00118 0.00697 0.00748 0.01138 Eigenvalues --- 0.01347 0.01556 0.01692 0.01829 0.01939 Eigenvalues --- 0.02092 0.02151 0.02357 0.02628 0.02939 Eigenvalues --- 0.04000 0.04654 0.05887 0.06483 0.06895 Eigenvalues --- 0.06931 0.07219 0.07682 0.08398 0.11559 Eigenvalues --- 0.11829 0.15051 0.21150 0.30914 0.33467 Eigenvalues --- 0.34961 0.35254 0.35304 0.35424 0.35530 Eigenvalues --- 0.35603 0.35661 0.35743 0.35803 0.35900 Eigenvalues --- 0.39381 0.456361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A6 A25 R9 A21 1 0.28482 -0.27507 0.26834 -0.23803 -0.23608 R11 R4 R7 D23 D24 1 0.20151 -0.19455 0.18481 0.18438 0.16939 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00046 0.00230 -0.01499 -0.17953 2 R2 -0.00102 -0.00088 -0.02625 0.00118 3 R3 0.66944 0.06003 -0.00105 0.00697 4 R4 -0.03482 -0.19455 0.00201 0.00748 5 R5 -0.00100 -0.00093 -0.01182 0.01138 6 R6 -0.00030 -0.00184 0.01128 0.01347 7 R7 -0.03732 0.18481 -0.01029 0.01556 8 R8 0.00064 0.00043 0.01407 0.01692 9 R9 0.03544 -0.23803 0.00042 0.01829 10 R10 0.00053 -0.00011 -0.00591 0.01939 11 R11 0.03614 0.20151 -0.00185 0.02092 12 R12 0.00235 0.00299 -0.00563 0.02151 13 R13 0.00257 0.00284 -0.00580 0.02357 14 R14 -0.63684 0.01015 0.00042 0.02628 15 R15 0.00222 -0.00470 -0.01488 0.02939 16 R16 0.00259 0.00104 0.00204 0.04000 17 A1 0.01288 -0.03182 0.01358 0.04654 18 A2 -0.00696 0.01389 -0.01641 0.05887 19 A3 0.01173 -0.00921 -0.02327 0.06483 20 A4 0.01411 0.05493 0.00684 0.06895 21 A5 -0.00337 0.12092 -0.00314 0.06931 22 A6 -0.06971 -0.27507 -0.00146 0.07219 23 A7 0.01926 -0.07179 -0.00987 0.07682 24 A8 0.01157 -0.06754 -0.00142 0.08398 25 A9 -0.07108 0.28482 -0.00189 0.11559 26 A10 0.01430 0.02758 -0.01799 0.11829 27 A11 -0.00655 -0.08921 0.00178 0.15051 28 A12 -0.00888 0.06604 0.01756 0.21150 29 A13 -0.00499 -0.04997 -0.00399 0.30914 30 A14 -0.00613 -0.04066 -0.02354 0.33467 31 A15 0.01827 0.08499 -0.00128 0.34961 32 A16 0.00211 0.03197 -0.00519 0.35254 33 A17 -0.01157 0.02207 -0.00145 0.35304 34 A18 0.01202 -0.05144 0.00274 0.35424 35 A19 -0.00087 -0.04174 0.00616 0.35530 36 A20 0.00535 0.09177 -0.00771 0.35603 37 A21 0.08569 -0.23608 -0.00443 0.35661 38 A22 -0.01663 -0.01802 -0.01206 0.35743 39 A23 -0.00209 0.01887 -0.00262 0.35803 40 A24 -0.01810 0.04592 -0.01533 0.35900 41 A25 0.08852 0.26834 -0.01349 0.39381 42 A26 -0.00192 0.02811 0.01100 0.45636 43 A27 -0.00215 -0.11379 0.000001000.00000 44 A28 0.00513 -0.01384 0.000001000.00000 45 A29 -0.01993 -0.07247 0.000001000.00000 46 A30 -0.01802 0.02702 0.000001000.00000 47 D1 0.04330 -0.08557 0.000001000.00000 48 D2 -0.00583 0.00365 0.000001000.00000 49 D3 -0.03940 0.06572 0.000001000.00000 50 D4 0.00115 -0.14444 0.000001000.00000 51 D5 -0.04798 -0.05521 0.000001000.00000 52 D6 -0.08156 0.00685 0.000001000.00000 53 D7 0.08428 -0.03160 0.000001000.00000 54 D8 0.03515 0.05763 0.000001000.00000 55 D9 0.00157 0.11970 0.000001000.00000 56 D10 -0.00835 -0.06267 0.000001000.00000 57 D11 -0.02142 -0.06537 0.000001000.00000 58 D12 0.04943 0.13882 0.000001000.00000 59 D13 0.03635 0.13611 0.000001000.00000 60 D14 0.07171 0.13594 0.000001000.00000 61 D15 0.05863 0.13323 0.000001000.00000 62 D16 -0.08215 0.14977 0.000001000.00000 63 D17 -0.06063 0.15933 0.000001000.00000 64 D18 -0.05240 0.11842 0.000001000.00000 65 D19 -0.03088 0.12797 0.000001000.00000 66 D20 -0.00896 -0.05371 0.000001000.00000 67 D21 0.01257 -0.04416 0.000001000.00000 68 D22 0.00688 -0.02622 0.000001000.00000 69 D23 -0.07452 0.18438 0.000001000.00000 70 D24 -0.08703 0.16939 0.000001000.00000 71 D25 0.02275 -0.05060 0.000001000.00000 72 D26 -0.05865 0.16000 0.000001000.00000 73 D27 -0.07116 0.14502 0.000001000.00000 74 D28 0.08412 0.15587 0.000001000.00000 75 D29 -0.00093 -0.02991 0.000001000.00000 76 D30 0.07405 0.15598 0.000001000.00000 77 D31 0.07229 0.14112 0.000001000.00000 78 D32 -0.01276 -0.04465 0.000001000.00000 79 D33 0.06222 0.14123 0.000001000.00000 80 D34 0.00326 0.07030 0.000001000.00000 81 D35 -0.03508 0.01743 0.000001000.00000 82 D36 -0.08268 -0.03768 0.000001000.00000 83 D37 0.04182 0.02850 0.000001000.00000 84 D38 0.00347 -0.02437 0.000001000.00000 85 D39 -0.04413 -0.07948 0.000001000.00000 86 D40 0.08240 -0.00003 0.000001000.00000 87 D41 0.04406 -0.05289 0.000001000.00000 88 D42 -0.00354 -0.10800 0.000001000.00000 RFO step: Lambda0=1.242424190D-03 Lambda=-4.60809432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04055653 RMS(Int)= 0.00669609 Iteration 2 RMS(Cart)= 0.01020786 RMS(Int)= 0.00038524 Iteration 3 RMS(Cart)= 0.00001679 RMS(Int)= 0.00038504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04094 -0.00669 0.00000 -0.00710 -0.00710 2.03384 R2 2.04294 -0.00522 0.00000 -0.00686 -0.00686 2.03608 R3 7.17554 -0.03394 0.00000 -0.26425 -0.26436 6.91119 R4 2.63979 0.00089 0.00000 -0.01054 -0.01060 2.62919 R5 2.04238 -0.00310 0.00000 -0.00646 -0.00646 2.03592 R6 2.03633 -0.00735 0.00000 -0.00732 -0.00732 2.02901 R7 2.61819 0.00092 0.00000 0.00126 0.00120 2.61939 R8 2.04510 -0.00605 0.00000 -0.00512 -0.00512 2.03999 R9 2.67566 -0.01321 0.00000 -0.04864 -0.04855 2.62710 R10 2.04826 -0.00420 0.00000 -0.00527 -0.00527 2.04299 R11 2.65336 -0.02807 0.00000 -0.01593 -0.01585 2.63751 R12 2.03750 -0.00873 0.00000 -0.00771 -0.00771 2.02978 R13 2.04515 -0.00437 0.00000 -0.00770 -0.00770 2.03745 R14 6.02057 0.00059 0.00000 -0.00387 -0.00377 6.01680 R15 2.04128 -0.00745 0.00000 -0.00710 -0.00710 2.03418 R16 2.04464 -0.00633 0.00000 -0.00737 -0.00737 2.03727 A1 2.06598 -0.00032 0.00000 -0.00554 -0.00561 2.06037 A2 1.77100 -0.00220 0.00000 -0.01772 -0.01778 1.75322 A3 2.13922 -0.00184 0.00000 -0.01107 -0.01124 2.12798 A4 2.32001 -0.00047 0.00000 0.00981 0.00962 2.32963 A5 2.00134 0.00193 0.00000 0.02390 0.02392 2.02526 A6 0.88923 0.00509 0.00000 0.00196 0.00188 0.89110 A7 2.24437 0.00585 0.00000 0.02640 0.02552 2.26989 A8 1.65089 0.00014 0.00000 -0.00860 -0.00693 1.64396 A9 0.88297 -0.00636 0.00000 0.02317 0.02312 0.90609 A10 2.03840 -0.00108 0.00000 0.00466 0.00369 2.04210 A11 1.97629 0.01296 0.00000 0.03966 0.03893 2.01522 A12 2.26807 -0.01170 0.00000 -0.04203 -0.04351 2.22457 A13 2.01172 -0.00217 0.00000 0.00012 -0.00014 2.01158 A14 2.14459 0.01278 0.00000 0.00933 0.00943 2.15402 A15 2.03144 -0.00651 0.00000 -0.00022 -0.00034 2.03110 A16 1.98635 0.00263 0.00000 0.01754 0.01768 2.00404 A17 2.23604 -0.00075 0.00000 -0.02126 -0.02148 2.21456 A18 2.02706 -0.00159 0.00000 0.00408 0.00418 2.03124 A19 2.26666 -0.01213 0.00000 -0.05563 -0.05555 2.21111 A20 1.96534 0.01088 0.00000 0.05117 0.05094 2.01628 A21 1.04610 -0.00058 0.00000 -0.02954 -0.02943 1.01667 A22 2.03681 -0.00044 0.00000 -0.00161 -0.00210 2.03471 A23 1.64856 -0.00257 0.00000 0.00074 0.00003 1.64859 A24 2.24048 0.00736 0.00000 0.03637 0.03652 2.27699 A25 1.00625 -0.00377 0.00000 -0.00671 -0.00637 0.99988 A26 2.13539 -0.00269 0.00000 -0.01486 -0.01488 2.12051 A27 2.03131 0.00514 0.00000 0.01970 0.01934 2.05065 A28 1.64726 -0.00117 0.00000 0.00514 0.00504 1.65230 A29 2.33572 0.00531 0.00000 0.02751 0.02720 2.36292 A30 2.06480 -0.00262 0.00000 -0.01579 -0.01596 2.04884 D1 -0.64267 -0.00320 0.00000 -0.02850 -0.02855 -0.67122 D2 -2.91138 -0.00626 0.00000 -0.04637 -0.04669 -2.95807 D3 0.92557 0.00662 0.00000 0.02863 0.02879 0.95437 D4 3.05193 0.00307 0.00000 0.00305 0.00308 3.05501 D5 0.78323 0.00000 0.00000 -0.01482 -0.01507 0.76816 D6 -1.66300 0.01289 0.00000 0.06019 0.06042 -1.60258 D7 1.50173 -0.00522 0.00000 -0.02886 -0.02901 1.47272 D8 -0.76697 -0.00829 0.00000 -0.04673 -0.04716 -0.81413 D9 3.06998 0.00460 0.00000 0.02828 0.02833 3.09831 D10 -3.04863 0.00105 0.00000 0.00387 0.00398 -3.04465 D11 0.38283 0.00001 0.00000 0.00076 0.00078 0.38361 D12 -0.32516 0.00043 0.00000 0.02207 0.02204 -0.30312 D13 3.10630 -0.00061 0.00000 0.01895 0.01885 3.12515 D14 1.87976 -0.00160 0.00000 0.01865 0.01871 1.89847 D15 -0.97197 -0.00264 0.00000 0.01554 0.01552 -0.95645 D16 -1.73796 -0.00367 0.00000 -0.02217 -0.02313 -1.76109 D17 0.93081 0.00378 0.00000 -0.00101 -0.00204 0.92877 D18 0.38656 -0.00516 0.00000 -0.01586 -0.01545 0.37111 D19 3.05534 0.00229 0.00000 0.00530 0.00564 3.06098 D20 -2.72255 -0.01215 0.00000 -0.10557 -0.10477 -2.82732 D21 -0.05378 -0.00470 0.00000 -0.08441 -0.08368 -0.13746 D22 0.11550 0.00550 0.00000 0.06901 0.06921 0.18470 D23 3.06676 -0.00514 0.00000 0.03115 0.03137 3.09813 D24 -1.08005 -0.00124 0.00000 0.04815 0.04840 -1.03165 D25 2.77936 0.01419 0.00000 0.09051 0.09060 2.86996 D26 -0.55256 0.00355 0.00000 0.05266 0.05276 -0.49980 D27 1.58381 0.00744 0.00000 0.06966 0.06979 1.65360 D28 1.06859 -0.00723 0.00000 -0.03155 -0.03132 1.03726 D29 -0.20371 -0.00459 0.00000 -0.04605 -0.04598 -0.24969 D30 -2.99929 -0.00359 0.00000 -0.00797 -0.00776 -3.00705 D31 -1.77743 -0.00888 0.00000 -0.03647 -0.03636 -1.81379 D32 -3.04972 -0.00624 0.00000 -0.05098 -0.05101 -3.10074 D33 0.43789 -0.00525 0.00000 -0.01290 -0.01280 0.42509 D34 -3.10048 -0.00748 0.00000 -0.01957 -0.01946 -3.11994 D35 -0.90272 -0.00859 0.00000 -0.03926 -0.03928 -0.94200 D36 1.49035 -0.00897 0.00000 -0.02845 -0.02851 1.46184 D37 0.83954 0.00544 0.00000 0.03661 0.03677 0.87631 D38 3.03730 0.00433 0.00000 0.01692 0.01695 3.05425 D39 -0.85282 0.00395 0.00000 0.02773 0.02772 -0.82510 D40 -1.42126 0.00333 0.00000 0.01076 0.01077 -1.41049 D41 0.77650 0.00223 0.00000 -0.00893 -0.00904 0.76745 D42 -3.11362 0.00185 0.00000 0.00188 0.00172 -3.11189 Item Value Threshold Converged? Maximum Force 0.033939 0.000450 NO RMS Force 0.007558 0.000300 NO Maximum Displacement 0.174882 0.001800 NO RMS Displacement 0.048827 0.001200 NO Predicted change in Energy=-2.014401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030638 0.958408 1.562895 2 1 0 0.359263 0.160923 1.830495 3 1 0 1.672199 1.359488 2.329985 4 6 0 -0.799312 2.458672 -1.225636 5 1 0 -1.373981 1.992452 -2.008646 6 1 0 0.018453 3.085258 -1.528115 7 6 0 -1.248922 2.223593 0.064294 8 1 0 -1.870134 1.348783 0.183264 9 6 0 1.447488 1.160135 0.250921 10 1 0 2.193101 1.932839 0.125326 11 6 0 -0.580844 2.665755 1.200440 12 1 0 0.242674 3.354564 1.233354 13 1 0 -1.065529 2.448115 2.138612 14 6 0 0.804644 0.724249 -0.908717 15 1 0 0.022739 -0.014782 -0.874348 16 1 0 1.324498 0.853116 -1.844344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076261 0.000000 3 H 1.077446 1.846577 0.000000 4 C 3.657242 3.995233 4.467551 0.000000 5 H 4.428019 4.593217 5.338874 1.077363 0.000000 6 H 3.886175 4.466335 4.538512 1.073705 1.834123 7 C 3.007141 3.155999 3.796443 1.386121 2.089533 8 H 3.235778 3.015725 4.142059 2.088903 2.337723 9 C 1.391307 2.162802 2.100653 2.985721 3.709324 10 H 2.089842 3.067612 2.336790 3.325077 4.157098 11 C 2.375559 2.748627 2.838734 2.444679 3.373520 12 H 2.543826 3.251079 2.688210 2.816911 3.870334 13 H 2.635260 2.712234 2.952438 3.374780 4.183601 14 C 2.492945 2.831781 3.412532 2.383556 2.750381 15 H 2.811248 2.731354 3.857082 2.630047 2.695636 16 H 3.421509 3.862027 4.219281 2.733346 2.933747 6 7 8 9 10 6 H 0.000000 7 C 2.210085 0.000000 8 H 3.083979 1.079515 0.000000 9 C 2.985500 2.904549 3.323671 0.000000 10 H 2.964967 3.454820 4.105406 1.081103 0.000000 11 C 2.824917 1.390202 2.105073 2.698631 3.063953 12 H 2.783616 2.206956 3.096742 2.689289 2.655785 13 H 3.876320 2.094477 2.383130 3.396693 3.864906 14 C 2.564394 2.722484 2.955826 1.395710 2.111338 15 H 3.168229 2.740163 2.561410 2.162537 3.082700 16 H 2.605419 3.484766 3.816092 2.121208 2.408293 11 12 13 14 15 11 C 0.000000 12 H 1.074116 0.000000 13 H 1.078171 1.830993 0.000000 14 C 3.183955 3.438436 3.969317 0.000000 15 H 3.443012 3.980361 4.040806 1.076440 0.000000 16 H 4.023269 4.110938 4.911231 1.078078 1.840846 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 -1.718776 -0.576727 0.230347 2 1 0 -1.722873 -0.739037 1.294290 3 1 0 -2.404939 -1.148692 -0.372088 4 6 0 1.729357 0.540504 -0.257087 5 1 0 2.345826 1.175484 0.357305 6 1 0 1.568298 0.851719 -1.271999 7 6 0 1.285683 -0.625114 0.347744 8 1 0 1.287298 -0.613317 1.427193 9 6 0 -1.254666 0.608565 -0.331276 10 1 0 -1.389281 0.687117 -1.401085 11 6 0 0.407640 -1.516075 -0.258797 12 1 0 0.096712 -1.511060 -1.286913 13 1 0 0.179273 -2.403108 0.309949 14 6 0 -0.380101 1.526181 0.252782 15 1 0 -0.156775 1.498709 1.305442 16 1 0 -0.218360 2.458191 -0.264372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017096 3.3269283 2.2177992 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 223.9773238226 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) = -231.579392443 A.U. after 12 cycles Convg = 0.8278D-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 -0.007520588 0.015484759 -0.027714594 2 1 0.001530893 0.003280266 -0.000950864 3 1 -0.008919212 0.000173818 0.003455541 4 6 0.010399626 -0.041575903 0.011553075 5 1 0.005822343 0.004075634 -0.004293533 6 1 -0.010761771 0.011223285 0.007181901 7 6 0.031830582 0.013661167 -0.000092946 8 1 -0.014891289 0.014606125 0.001580074 9 6 -0.008062981 -0.007536479 -0.009261275 10 1 0.004832362 -0.008334873 -0.001908697 11 6 -0.005948924 -0.028010343 0.015532968 12 1 -0.012003171 0.007991915 -0.007233928 13 1 0.005785746 0.005247328 0.001582137 14 6 0.006824495 0.012245860 0.009834536 15 1 0.007131343 -0.001887155 0.000264814 16 1 -0.006049455 -0.000645403 0.000470791 ------------------------------------------------------------------- Cartesian Forces: Max 0.041575903 RMS 0.012259275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027725931 RMS 0.005361874 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 --- -0.18038 0.00324 0.00712 0.00760 0.00957 Eigenvalues --- 0.01467 0.01602 0.01734 0.01831 0.01928 Eigenvalues --- 0.02087 0.02194 0.02337 0.02634 0.02929 Eigenvalues --- 0.03987 0.04546 0.05973 0.06658 0.06917 Eigenvalues --- 0.06949 0.07218 0.07649 0.08396 0.11536 Eigenvalues --- 0.11824 0.15049 0.21208 0.30984 0.33550 Eigenvalues --- 0.34961 0.35266 0.35305 0.35423 0.35538 Eigenvalues --- 0.35611 0.35661 0.35754 0.35803 0.35928 Eigenvalues --- 0.39431 0.457981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A6 A25 R9 A21 1 0.28792 -0.26831 0.26781 -0.23762 -0.23578 R11 R4 D23 R7 D24 1 0.20121 -0.19288 0.18796 0.18685 0.16979 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00046 0.00214 -0.00322 -0.18038 2 R2 -0.00100 -0.00105 -0.02376 0.00324 3 R3 0.67009 0.03165 -0.00243 0.00712 4 R4 -0.03430 -0.19288 0.00430 0.00760 5 R5 -0.00099 -0.00124 0.01060 0.00957 6 R6 -0.00033 -0.00188 -0.00013 0.01467 7 R7 -0.03529 0.18685 0.00470 0.01602 8 R8 0.00063 0.00043 0.01612 0.01734 9 R9 0.03586 -0.23762 0.00251 0.01831 10 R10 0.00055 -0.00031 -0.00429 0.01928 11 R11 0.03536 0.20121 -0.00136 0.02087 12 R12 0.00231 0.00305 -0.00792 0.02194 13 R13 0.00259 0.00248 -0.00333 0.02337 14 R14 -0.63785 0.01113 -0.00049 0.02634 15 R15 0.00219 -0.00474 -0.01232 0.02929 16 R16 0.00259 0.00085 0.00120 0.03987 17 A1 0.01359 -0.03170 0.00942 0.04546 18 A2 -0.00638 0.00759 -0.00833 0.05973 19 A3 0.01086 -0.01457 -0.01674 0.06658 20 A4 0.01468 0.06143 -0.00391 0.06917 21 A5 -0.00429 0.12114 0.00991 0.06949 22 A6 -0.07038 -0.26831 -0.00009 0.07218 23 A7 0.01877 -0.07509 -0.00539 0.07649 24 A8 0.00743 -0.05728 -0.00017 0.08396 25 A9 -0.07160 0.28792 -0.00009 0.11536 26 A10 0.01479 0.02672 -0.01174 0.11824 27 A11 -0.00851 -0.08885 0.00108 0.15049 28 A12 -0.00398 0.05381 0.01013 0.21208 29 A13 -0.00581 -0.05350 0.00023 0.30984 30 A14 -0.00503 -0.03278 -0.01189 0.33550 31 A15 0.01580 0.08194 -0.00104 0.34961 32 A16 -0.00067 0.03650 -0.00195 0.35266 33 A17 -0.00704 0.01619 -0.00057 0.35305 34 A18 0.00975 -0.05006 0.00209 0.35423 35 A19 -0.00105 -0.04269 0.00201 0.35538 36 A20 0.00379 0.09782 -0.00347 0.35611 37 A21 0.08415 -0.23578 -0.00231 0.35661 38 A22 -0.01667 -0.01709 -0.00607 0.35754 39 A23 0.00042 0.01065 -0.00150 0.35803 40 A24 -0.01985 0.05242 -0.00963 0.35928 41 A25 0.08470 0.26781 -0.00727 0.39431 42 A26 -0.00313 0.02470 0.01014 0.45798 43 A27 -0.00286 -0.11729 0.000001000.00000 44 A28 0.00606 -0.00732 0.000001000.00000 45 A29 -0.02039 -0.07473 0.000001000.00000 46 A30 -0.01720 0.02598 0.000001000.00000 47 D1 0.04418 -0.09032 0.000001000.00000 48 D2 -0.00300 -0.00194 0.000001000.00000 49 D3 -0.03967 0.06186 0.000001000.00000 50 D4 0.00054 -0.14298 0.000001000.00000 51 D5 -0.04664 -0.05461 0.000001000.00000 52 D6 -0.08330 0.00920 0.000001000.00000 53 D7 0.08516 -0.03492 0.000001000.00000 54 D8 0.03798 0.05346 0.000001000.00000 55 D9 0.00132 0.11726 0.000001000.00000 56 D10 -0.00764 -0.05712 0.000001000.00000 57 D11 -0.01793 -0.06047 0.000001000.00000 58 D12 0.05054 0.14267 0.000001000.00000 59 D13 0.04026 0.13932 0.000001000.00000 60 D14 0.07114 0.13969 0.000001000.00000 61 D15 0.06085 0.13635 0.000001000.00000 62 D16 -0.07791 0.14059 0.000001000.00000 63 D17 -0.06166 0.15050 0.000001000.00000 64 D18 -0.05369 0.12075 0.000001000.00000 65 D19 -0.03744 0.13066 0.000001000.00000 66 D20 -0.00305 -0.06062 0.000001000.00000 67 D21 0.01320 -0.05071 0.000001000.00000 68 D22 0.00469 -0.01497 0.000001000.00000 69 D23 -0.07169 0.18796 0.000001000.00000 70 D24 -0.08307 0.16979 0.000001000.00000 71 D25 0.01594 -0.03728 0.000001000.00000 72 D26 -0.06044 0.16565 0.000001000.00000 73 D27 -0.07182 0.14748 0.000001000.00000 74 D28 0.08089 0.15810 0.000001000.00000 75 D29 -0.00046 -0.03147 0.000001000.00000 76 D30 0.07084 0.15812 0.000001000.00000 77 D31 0.07200 0.14223 0.000001000.00000 78 D32 -0.00936 -0.04733 0.000001000.00000 79 D33 0.06195 0.14225 0.000001000.00000 80 D34 0.00196 0.07326 0.000001000.00000 81 D35 -0.03568 0.01630 0.000001000.00000 82 D36 -0.08365 -0.03880 0.000001000.00000 83 D37 0.04021 0.03219 0.000001000.00000 84 D38 0.00258 -0.02477 0.000001000.00000 85 D39 -0.04539 -0.07987 0.000001000.00000 86 D40 0.08254 0.00181 0.000001000.00000 87 D41 0.04491 -0.05515 0.000001000.00000 88 D42 -0.00306 -0.11024 0.000001000.00000 RFO step: Lambda0=5.763191153D-05 Lambda=-3.54828334D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.03776912 RMS(Int)= 0.00732234 Iteration 2 RMS(Cart)= 0.01130190 RMS(Int)= 0.00045874 Iteration 3 RMS(Cart)= 0.00002087 RMS(Int)= 0.00045849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 -0.00362 0.00000 -0.00347 -0.00347 2.03036 R2 2.03608 -0.00279 0.00000 -0.00321 -0.00321 2.03287 R3 6.91119 -0.02773 0.00000 -0.27011 -0.27022 6.64096 R4 2.62919 -0.00276 0.00000 -0.00685 -0.00686 2.62232 R5 2.03592 -0.00175 0.00000 -0.00375 -0.00375 2.03217 R6 2.02901 -0.00367 0.00000 -0.00264 -0.00264 2.02637 R7 2.61939 0.00282 0.00000 -0.00396 -0.00398 2.61541 R8 2.03999 -0.00309 0.00000 -0.00198 -0.00198 2.03801 R9 2.62710 -0.00303 0.00000 -0.00439 -0.00432 2.62278 R10 2.04299 -0.00240 0.00000 -0.00345 -0.00345 2.03954 R11 2.63751 -0.01611 0.00000 -0.01168 -0.01161 2.62590 R12 2.02978 -0.00430 0.00000 -0.00175 -0.00175 2.02803 R13 2.03745 -0.00228 0.00000 -0.00440 -0.00440 2.03305 R14 6.01680 0.00125 0.00000 -0.01101 -0.01094 6.00587 R15 2.03418 -0.00388 0.00000 -0.00285 -0.00285 2.03133 R16 2.03727 -0.00340 0.00000 -0.00355 -0.00355 2.03372 A1 2.06037 -0.00064 0.00000 -0.00718 -0.00704 2.05333 A2 1.75322 -0.00240 0.00000 -0.02961 -0.02956 1.72366 A3 2.12798 -0.00170 0.00000 -0.01184 -0.01179 2.11619 A4 2.32963 0.00084 0.00000 0.02038 0.01979 2.34942 A5 2.02526 0.00254 0.00000 0.01843 0.01809 2.04335 A6 0.89110 0.00249 0.00000 0.02637 0.02625 0.91735 A7 2.26989 0.00440 0.00000 0.03613 0.03558 2.30547 A8 1.64396 -0.00012 0.00000 0.00204 0.00308 1.64704 A9 0.90609 -0.00152 0.00000 0.01879 0.01850 0.92459 A10 2.04210 -0.00072 0.00000 0.00042 -0.00122 2.04087 A11 2.01522 0.00797 0.00000 0.03247 0.03129 2.04651 A12 2.22457 -0.00763 0.00000 -0.03770 -0.03935 2.18521 A13 2.01158 -0.00131 0.00000 0.00464 0.00436 2.01594 A14 2.15402 0.00686 0.00000 0.00435 0.00470 2.15872 A15 2.03110 -0.00303 0.00000 -0.00177 -0.00206 2.02904 A16 2.00404 0.00242 0.00000 0.01540 0.01552 2.01955 A17 2.21456 -0.00197 0.00000 -0.02770 -0.02811 2.18645 A18 2.03124 -0.00048 0.00000 0.00739 0.00752 2.03877 A19 2.21111 -0.00869 0.00000 -0.04141 -0.04162 2.16949 A20 2.01628 0.00840 0.00000 0.03544 0.03514 2.05143 A21 1.01667 -0.00279 0.00000 -0.01914 -0.01929 0.99737 A22 2.03471 -0.00116 0.00000 -0.00653 -0.00779 2.02691 A23 1.64859 -0.00092 0.00000 0.00328 0.00271 1.65129 A24 2.27699 0.00657 0.00000 0.05079 0.05054 2.32753 A25 0.99988 -0.00108 0.00000 -0.00211 -0.00155 0.99834 A26 2.12051 -0.00176 0.00000 -0.01320 -0.01329 2.10722 A27 2.05065 0.00287 0.00000 0.01565 0.01513 2.06578 A28 1.65230 -0.00098 0.00000 -0.00825 -0.00839 1.64391 A29 2.36292 0.00359 0.00000 0.03624 0.03585 2.39876 A30 2.04884 -0.00173 0.00000 -0.01330 -0.01327 2.03557 D1 -0.67122 -0.00292 0.00000 -0.02261 -0.02250 -0.69372 D2 -2.95807 -0.00531 0.00000 -0.05559 -0.05585 -3.01391 D3 0.95437 0.00458 0.00000 0.01444 0.01453 0.96890 D4 3.05501 0.00182 0.00000 0.01659 0.01692 3.07193 D5 0.76816 -0.00057 0.00000 -0.01639 -0.01643 0.75173 D6 -1.60258 0.00932 0.00000 0.05365 0.05394 -1.54864 D7 1.47272 -0.00390 0.00000 -0.02126 -0.02153 1.45119 D8 -0.81413 -0.00629 0.00000 -0.05424 -0.05488 -0.86900 D9 3.09831 0.00360 0.00000 0.01579 0.01550 3.11381 D10 -3.04465 0.00080 0.00000 0.01592 0.01603 -3.02862 D11 0.38361 0.00094 0.00000 0.03445 0.03437 0.41799 D12 -0.30312 0.00126 0.00000 0.01306 0.01274 -0.29038 D13 3.12515 0.00140 0.00000 0.03159 0.03108 -3.12696 D14 1.89847 0.00074 0.00000 0.02778 0.02794 1.92641 D15 -0.95645 0.00088 0.00000 0.04632 0.04628 -0.91017 D16 -1.76109 -0.00328 0.00000 -0.03989 -0.04089 -1.80198 D17 0.92877 0.00198 0.00000 -0.02255 -0.02373 0.90504 D18 0.37111 -0.00279 0.00000 -0.01295 -0.01279 0.35832 D19 3.06098 0.00247 0.00000 0.00439 0.00436 3.06534 D20 -2.82732 -0.01114 0.00000 -0.11788 -0.11712 -2.94444 D21 -0.13746 -0.00588 0.00000 -0.10054 -0.09996 -0.23742 D22 0.18470 0.00550 0.00000 0.08015 0.08011 0.26481 D23 3.09813 -0.00210 0.00000 0.01383 0.01414 3.11226 D24 -1.03165 0.00166 0.00000 0.05588 0.05637 -0.97528 D25 2.86996 0.01126 0.00000 0.09920 0.09891 2.96887 D26 -0.49980 0.00366 0.00000 0.03288 0.03294 -0.46686 D27 1.65360 0.00742 0.00000 0.07492 0.07518 1.72878 D28 1.03726 -0.00570 0.00000 -0.07055 -0.07014 0.96713 D29 -0.24969 -0.00487 0.00000 -0.06806 -0.06803 -0.31771 D30 -3.00705 -0.00273 0.00000 -0.03382 -0.03340 -3.04044 D31 -1.81379 -0.00597 0.00000 -0.05279 -0.05267 -1.86646 D32 -3.10074 -0.00514 0.00000 -0.05029 -0.05056 3.13189 D33 0.42509 -0.00300 0.00000 -0.01605 -0.01593 0.40916 D34 -3.11994 -0.00459 0.00000 -0.01284 -0.01247 -3.13241 D35 -0.94200 -0.00568 0.00000 -0.02246 -0.02229 -0.96429 D36 1.46184 -0.00607 0.00000 -0.01590 -0.01598 1.44586 D37 0.87631 0.00440 0.00000 0.03323 0.03372 0.91002 D38 3.05425 0.00331 0.00000 0.02361 0.02389 3.07814 D39 -0.82510 0.00292 0.00000 0.03017 0.03021 -0.79489 D40 -1.41049 0.00175 0.00000 -0.00344 -0.00344 -1.41393 D41 0.76745 0.00066 0.00000 -0.01306 -0.01326 0.75419 D42 -3.11189 0.00027 0.00000 -0.00650 -0.00695 -3.11884 Item Value Threshold Converged? Maximum Force 0.027726 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.132962 0.001800 NO RMS Displacement 0.046433 0.001200 NO Predicted change in Energy=-1.661334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992951 0.998700 1.518764 2 1 0 0.306250 0.210058 1.765479 3 1 0 1.601839 1.396534 2.311368 4 6 0 -0.749901 2.396701 -1.193798 5 1 0 -1.305725 1.951936 -1.999828 6 1 0 0.041877 3.068155 -1.462285 7 6 0 -1.226907 2.198425 0.090201 8 1 0 -1.890227 1.357197 0.214427 9 6 0 1.452097 1.173625 0.220986 10 1 0 2.219691 1.921409 0.092675 11 6 0 -0.569640 2.635854 1.231679 12 1 0 0.226876 3.355085 1.232812 13 1 0 -1.043831 2.452430 2.179802 14 6 0 0.796514 0.744971 -0.926778 15 1 0 0.027505 -0.004160 -0.872857 16 1 0 1.297607 0.854647 -1.872864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074422 0.000000 3 H 1.075750 1.839639 0.000000 4 C 3.514247 3.828079 4.337880 0.000000 5 H 4.309647 4.450859 5.229609 1.075380 0.000000 6 H 3.751512 4.319384 4.412284 1.072310 1.830554 7 C 2.899638 3.018399 3.684890 1.384016 2.105990 8 H 3.184734 2.923389 4.073479 2.089020 2.366068 9 C 1.387674 2.151020 2.107559 2.889001 3.625379 10 H 2.095235 3.064025 2.362166 3.270993 4.099764 11 C 2.281312 2.633746 2.723410 2.443895 3.384110 12 H 2.494232 3.190805 2.624829 2.785862 3.842871 13 H 2.588201 2.650022 2.851630 3.386839 4.217629 14 C 2.466503 2.788322 3.399804 2.278358 2.650965 15 H 2.767249 2.661655 3.818345 2.543914 2.621808 16 H 3.408329 3.825679 4.230129 2.651669 2.827985 6 7 8 9 10 6 H 0.000000 7 C 2.185511 0.000000 8 H 3.077623 1.078466 0.000000 9 C 2.900236 2.871303 3.347368 0.000000 10 H 2.911323 3.457713 4.150251 1.079280 0.000000 11 C 2.796118 1.387918 2.100884 2.692032 3.096470 12 H 2.716634 2.181033 3.083956 2.698838 2.706779 13 H 3.850023 2.112928 2.403876 3.420813 3.910071 14 C 2.500686 2.690912 2.982574 1.389567 2.109199 15 H 3.128379 2.711533 2.590979 2.147821 3.073394 16 H 2.577800 3.468794 3.843387 2.123635 2.419001 11 12 13 14 15 11 C 0.000000 12 H 1.073187 0.000000 13 H 1.075844 1.823807 0.000000 14 C 3.178168 3.435260 3.994136 0.000000 15 H 3.428605 3.969650 4.062182 1.074933 0.000000 16 H 4.037016 4.128423 4.945639 1.076198 1.830498 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 -1.637350 -0.585114 0.238077 2 1 0 -1.595473 -0.746735 1.299448 3 1 0 -2.320492 -1.189445 -0.332308 4 6 0 1.646184 0.564742 -0.258072 5 1 0 2.276352 1.217499 0.319196 6 1 0 1.486419 0.827315 -1.285389 7 6 0 1.260522 -0.627268 0.330042 8 1 0 1.324562 -0.656204 1.406216 9 6 0 -1.241549 0.620967 -0.322592 10 1 0 -1.421571 0.726530 -1.381503 11 6 0 0.380976 -1.526160 -0.257075 12 1 0 0.101142 -1.509575 -1.293004 13 1 0 0.170723 -2.436657 0.276056 14 6 0 -0.356240 1.522511 0.255630 15 1 0 -0.137867 1.480309 1.307302 16 1 0 -0.199050 2.468892 -0.232076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5643722 3.5529536 2.3003452 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 226.4639493953 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) = -231.595603817 A.U. after 13 cycles Convg = 0.2525D-08 -V/T = 2.0026 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 -0.008032039 0.014706863 -0.021903645 2 1 0.001616434 0.001358872 0.000030775 3 1 -0.006302030 -0.000312883 0.002944275 4 6 0.013140929 -0.031581555 0.011650039 5 1 0.003647735 0.002947268 -0.002918310 6 1 -0.009239903 0.009628425 0.004133938 7 6 0.017948903 0.008988266 0.002475561 8 1 -0.012229159 0.011825785 0.000688367 9 6 -0.002870886 -0.006103529 -0.005827987 10 1 0.004298491 -0.006564462 -0.001190196 11 6 0.000565766 -0.021705380 0.008212868 12 1 -0.009758500 0.007302641 -0.004843924 13 1 0.002931119 0.003126610 0.000857248 14 6 0.002551354 0.009160414 0.005929589 15 1 0.005826159 -0.002723948 -0.000102751 16 1 -0.004094372 -0.000053389 -0.000135848 ------------------------------------------------------------------- Cartesian Forces: Max 0.031581555 RMS 0.009242297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021195291 RMS 0.003942416 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 --- -0.17948 0.00699 0.00735 0.00879 0.01006 Eigenvalues --- 0.01465 0.01534 0.01767 0.01829 0.01920 Eigenvalues --- 0.02085 0.02182 0.02475 0.02637 0.02920 Eigenvalues --- 0.03967 0.04495 0.05941 0.06608 0.06911 Eigenvalues --- 0.06951 0.07218 0.07633 0.08384 0.11505 Eigenvalues --- 0.11791 0.15026 0.21384 0.31036 0.33545 Eigenvalues --- 0.34959 0.35264 0.35305 0.35427 0.35538 Eigenvalues --- 0.35614 0.35660 0.35751 0.35803 0.35926 Eigenvalues --- 0.39446 0.457971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A25 A6 R9 A21 1 0.28687 0.26764 -0.26664 -0.23836 -0.23351 R11 R4 R7 D23 D26 1 0.20095 -0.19192 0.18842 0.18824 0.16589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00064 0.00211 -0.00322 -0.17948 2 R2 -0.00116 -0.00102 0.00261 0.00699 3 R3 0.66906 0.04007 -0.00312 0.00735 4 R4 -0.03292 -0.19192 0.00323 0.00879 5 R5 -0.00115 -0.00115 -0.02032 0.01006 6 R6 -0.00056 -0.00187 -0.00004 0.01465 7 R7 -0.03372 0.18842 -0.00850 0.01534 8 R8 0.00049 0.00037 0.01285 0.01767 9 R9 0.03475 -0.23836 -0.00159 0.01829 10 R10 0.00046 -0.00030 -0.00063 0.01920 11 R11 0.03423 0.20095 0.00012 0.02085 12 R12 0.00205 0.00291 -0.00513 0.02182 13 R13 0.00243 0.00262 -0.00727 0.02475 14 R14 -0.64131 0.01323 -0.00258 0.02637 15 R15 0.00198 -0.00485 -0.01138 0.02920 16 R16 0.00241 0.00087 0.00130 0.03967 17 A1 0.01481 -0.03010 0.00592 0.04495 18 A2 -0.00551 0.00643 -0.00600 0.05941 19 A3 0.01042 -0.01671 -0.01113 0.06608 20 A4 0.01458 0.06382 -0.00309 0.06911 21 A5 -0.00463 0.12115 0.00539 0.06951 22 A6 -0.07131 -0.26664 0.00061 0.07218 23 A7 0.01737 -0.07914 -0.00276 0.07633 24 A8 0.00383 -0.04659 -0.00005 0.08384 25 A9 -0.07228 0.28687 -0.00031 0.11505 26 A10 0.01521 0.02624 -0.00702 0.11791 27 A11 -0.00831 -0.09504 0.00056 0.15026 28 A12 0.00045 0.04506 0.00373 0.21384 29 A13 -0.00739 -0.05637 -0.00121 0.31036 30 A14 -0.00323 -0.02822 -0.00784 0.33545 31 A15 0.01393 0.08053 -0.00054 0.34959 32 A16 -0.00374 0.03910 -0.00112 0.35264 33 A17 -0.00354 0.01275 -0.00036 0.35305 34 A18 0.00902 -0.04857 0.00083 0.35427 35 A19 -0.00259 -0.03791 0.00135 0.35538 36 A20 0.00201 0.10345 -0.00238 0.35614 37 A21 0.08124 -0.23351 -0.00101 0.35660 38 A22 -0.01643 -0.01548 -0.00381 0.35751 39 A23 0.00200 0.00375 -0.00090 0.35803 40 A24 -0.01980 0.05155 -0.00517 0.35926 41 A25 0.08057 0.26764 -0.00386 0.39446 42 A26 -0.00437 0.02467 0.00491 0.45797 43 A27 -0.00306 -0.12357 0.000001000.00000 44 A28 0.00636 -0.00314 0.000001000.00000 45 A29 -0.01967 -0.07780 0.000001000.00000 46 A30 -0.01677 0.02624 0.000001000.00000 47 D1 0.04530 -0.09225 0.000001000.00000 48 D2 -0.00114 0.00014 0.000001000.00000 49 D3 -0.03949 0.05821 0.000001000.00000 50 D4 0.00006 -0.14389 0.000001000.00000 51 D5 -0.04638 -0.05150 0.000001000.00000 52 D6 -0.08473 0.00657 0.000001000.00000 53 D7 0.08552 -0.03603 0.000001000.00000 54 D8 0.03909 0.05636 0.000001000.00000 55 D9 0.00074 0.11443 0.000001000.00000 56 D10 -0.00711 -0.05454 0.000001000.00000 57 D11 -0.01539 -0.05929 0.000001000.00000 58 D12 0.05248 0.14313 0.000001000.00000 59 D13 0.04421 0.13838 0.000001000.00000 60 D14 0.06902 0.13734 0.000001000.00000 61 D15 0.06075 0.13259 0.000001000.00000 62 D16 -0.07325 0.13715 0.000001000.00000 63 D17 -0.06132 0.14590 0.000001000.00000 64 D18 -0.05506 0.12419 0.000001000.00000 65 D19 -0.04314 0.13293 0.000001000.00000 66 D20 0.00179 -0.05398 0.000001000.00000 67 D21 0.01372 -0.04523 0.000001000.00000 68 D22 0.00388 -0.01429 0.000001000.00000 69 D23 -0.06787 0.18824 0.000001000.00000 70 D24 -0.07815 0.16545 0.000001000.00000 71 D25 0.01103 -0.03664 0.000001000.00000 72 D26 -0.06072 0.16589 0.000001000.00000 73 D27 -0.07100 0.14311 0.000001000.00000 74 D28 0.07724 0.16456 0.000001000.00000 75 D29 -0.00080 -0.02660 0.000001000.00000 76 D30 0.06775 0.16193 0.000001000.00000 77 D31 0.07091 0.14597 0.000001000.00000 78 D32 -0.00713 -0.04520 0.000001000.00000 79 D33 0.06141 0.14334 0.000001000.00000 80 D34 0.00155 0.07866 0.000001000.00000 81 D35 -0.03668 0.01794 0.000001000.00000 82 D36 -0.08510 -0.03832 0.000001000.00000 83 D37 0.03954 0.03379 0.000001000.00000 84 D38 0.00130 -0.02693 0.000001000.00000 85 D39 -0.04711 -0.08319 0.000001000.00000 86 D40 0.08440 0.00360 0.000001000.00000 87 D41 0.04617 -0.05712 0.000001000.00000 88 D42 -0.00225 -0.11338 0.000001000.00000 RFO step: Lambda0=5.778778073D-05 Lambda=-2.56741472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.04017008 RMS(Int)= 0.00677432 Iteration 2 RMS(Cart)= 0.01009056 RMS(Int)= 0.00073185 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00073174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 -0.00202 0.00000 -0.00184 -0.00184 2.02852 R2 2.03287 -0.00151 0.00000 -0.00159 -0.00159 2.03128 R3 6.64096 -0.02120 0.00000 -0.26364 -0.26391 6.37705 R4 2.62232 -0.00091 0.00000 -0.00626 -0.00601 2.61632 R5 2.03217 -0.00092 0.00000 -0.00277 -0.00277 2.02940 R6 2.02637 -0.00183 0.00000 -0.00089 -0.00089 2.02548 R7 2.61541 0.00238 0.00000 0.00408 0.00433 2.61975 R8 2.03801 -0.00162 0.00000 -0.00150 -0.00150 2.03650 R9 2.62278 -0.00366 0.00000 -0.01441 -0.01411 2.60867 R10 2.03954 -0.00135 0.00000 -0.00323 -0.00323 2.03631 R11 2.62590 -0.00933 0.00000 -0.00587 -0.00558 2.62032 R12 2.02803 -0.00235 0.00000 -0.00094 -0.00094 2.02709 R13 2.03305 -0.00107 0.00000 -0.00235 -0.00235 2.03070 R14 6.00587 0.00154 0.00000 0.01229 0.01210 6.01796 R15 2.03133 -0.00227 0.00000 -0.00197 -0.00197 2.02936 R16 2.03372 -0.00179 0.00000 -0.00194 -0.00194 2.03178 A1 2.05333 -0.00072 0.00000 -0.01515 -0.01489 2.03844 A2 1.72366 -0.00161 0.00000 -0.01950 -0.01933 1.70433 A3 2.11619 -0.00115 0.00000 -0.01183 -0.01190 2.10428 A4 2.34942 0.00053 0.00000 0.01953 0.01866 2.36809 A5 2.04335 0.00149 0.00000 0.01907 0.01843 2.06178 A6 0.91735 0.00310 0.00000 0.03335 0.03353 0.95088 A7 2.30547 0.00343 0.00000 0.04663 0.04556 2.35103 A8 1.64704 0.00023 0.00000 0.00369 0.00516 1.65220 A9 0.92459 -0.00020 0.00000 0.03403 0.03416 0.95876 A10 2.04087 -0.00079 0.00000 -0.00384 -0.00658 2.03430 A11 2.04651 0.00492 0.00000 0.02805 0.02544 2.07195 A12 2.18521 -0.00513 0.00000 -0.04282 -0.04570 2.13951 A13 2.01594 0.00036 0.00000 0.00897 0.00867 2.02461 A14 2.15872 0.00189 0.00000 -0.01292 -0.01242 2.14630 A15 2.02904 -0.00082 0.00000 0.01002 0.00974 2.03878 A16 2.01955 0.00232 0.00000 0.01889 0.01868 2.03823 A17 2.18645 -0.00316 0.00000 -0.03672 -0.03652 2.14993 A18 2.03877 0.00074 0.00000 0.01152 0.01133 2.05010 A19 2.16949 -0.00562 0.00000 -0.04926 -0.05008 2.11941 A20 2.05143 0.00448 0.00000 0.03105 0.02988 2.08130 A21 0.99737 -0.00036 0.00000 -0.00484 -0.00462 0.99275 A22 2.02691 -0.00061 0.00000 -0.00611 -0.00821 2.01871 A23 1.65129 -0.00066 0.00000 0.00635 0.00603 1.65732 A24 2.32753 0.00438 0.00000 0.05192 0.05131 2.37884 A25 0.99834 -0.00042 0.00000 0.00617 0.00682 1.00516 A26 2.10722 -0.00138 0.00000 -0.01648 -0.01670 2.09053 A27 2.06578 0.00198 0.00000 0.01475 0.01389 2.07967 A28 1.64391 -0.00042 0.00000 0.00311 0.00311 1.64701 A29 2.39876 0.00251 0.00000 0.02860 0.02811 2.42687 A30 2.03557 -0.00138 0.00000 -0.01673 -0.01688 2.01869 D1 -0.69372 -0.00190 0.00000 -0.01664 -0.01679 -0.71051 D2 -3.01391 -0.00415 0.00000 -0.05920 -0.05953 -3.07345 D3 0.96890 0.00303 0.00000 0.02270 0.02290 0.99180 D4 3.07193 0.00185 0.00000 0.02119 0.02145 3.09338 D5 0.75173 -0.00039 0.00000 -0.02137 -0.02130 0.73043 D6 -1.54864 0.00678 0.00000 0.06053 0.06113 -1.48751 D7 1.45119 -0.00306 0.00000 -0.02654 -0.02696 1.42423 D8 -0.86900 -0.00530 0.00000 -0.06910 -0.06970 -0.93871 D9 3.11381 0.00188 0.00000 0.01280 0.01273 3.12654 D10 -3.02862 0.00150 0.00000 0.03027 0.03045 -2.99816 D11 0.41799 0.00170 0.00000 0.05169 0.05162 0.46961 D12 -0.29038 0.00030 0.00000 0.00545 0.00495 -0.28543 D13 -3.12696 0.00050 0.00000 0.02687 0.02611 -3.10085 D14 1.92641 0.00031 0.00000 0.02125 0.02153 1.94794 D15 -0.91017 0.00051 0.00000 0.04267 0.04270 -0.86747 D16 -1.80198 -0.00325 0.00000 -0.05363 -0.05493 -1.85691 D17 0.90504 0.00022 0.00000 -0.03500 -0.03637 0.86867 D18 0.35832 -0.00172 0.00000 -0.00684 -0.00663 0.35169 D19 3.06534 0.00174 0.00000 0.01179 0.01192 3.07727 D20 -2.94444 -0.00933 0.00000 -0.14724 -0.14616 -3.09060 D21 -0.23742 -0.00587 0.00000 -0.12861 -0.12760 -0.36502 D22 0.26481 0.00570 0.00000 0.11772 0.11724 0.38205 D23 3.11226 -0.00144 0.00000 0.01889 0.01908 3.13135 D24 -0.97528 0.00189 0.00000 0.06747 0.06805 -0.90723 D25 2.96887 0.00946 0.00000 0.13619 0.13564 3.10451 D26 -0.46686 0.00233 0.00000 0.03735 0.03748 -0.42938 D27 1.72878 0.00565 0.00000 0.08593 0.08645 1.81523 D28 0.96713 -0.00450 0.00000 -0.06988 -0.06950 0.89762 D29 -0.31771 -0.00472 0.00000 -0.09330 -0.09312 -0.41083 D30 -3.04044 -0.00232 0.00000 -0.04026 -0.03977 -3.08022 D31 -1.86646 -0.00453 0.00000 -0.04928 -0.04927 -1.91573 D32 3.13189 -0.00476 0.00000 -0.07270 -0.07289 3.05900 D33 0.40916 -0.00235 0.00000 -0.01965 -0.01955 0.38962 D34 -3.13241 -0.00271 0.00000 -0.01407 -0.01397 3.13681 D35 -0.96429 -0.00397 0.00000 -0.03893 -0.03906 -1.00335 D36 1.44586 -0.00412 0.00000 -0.02895 -0.02932 1.41654 D37 0.91002 0.00372 0.00000 0.05078 0.05140 0.96142 D38 3.07814 0.00245 0.00000 0.02592 0.02631 3.10445 D39 -0.79489 0.00231 0.00000 0.03590 0.03605 -0.75884 D40 -1.41393 0.00130 0.00000 0.00075 0.00084 -1.41309 D41 0.75419 0.00004 0.00000 -0.02412 -0.02426 0.72994 D42 -3.11884 -0.00010 0.00000 -0.01414 -0.01451 -3.13335 Item Value Threshold Converged? Maximum Force 0.021195 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.146488 0.001800 NO RMS Displacement 0.045696 0.001200 NO Predicted change in Energy=-1.392173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965011 1.032617 1.472569 2 1 0 0.275031 0.242484 1.700404 3 1 0 1.539168 1.425771 2.291836 4 6 0 -0.700564 2.339724 -1.155205 5 1 0 -1.240416 1.928699 -1.987618 6 1 0 0.054343 3.065161 -1.384767 7 6 0 -1.221743 2.182418 0.119738 8 1 0 -1.940447 1.388719 0.241734 9 6 0 1.470382 1.178544 0.191893 10 1 0 2.258263 1.901787 0.060303 11 6 0 -0.566432 2.609367 1.257247 12 1 0 0.187541 3.371252 1.215817 13 1 0 -1.030382 2.465382 2.215778 14 6 0 0.796314 0.753661 -0.942924 15 1 0 0.057137 -0.021479 -0.865331 16 1 0 1.273770 0.847463 -1.901691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073448 0.000000 3 H 1.074907 1.829755 0.000000 4 C 3.374592 3.674875 4.211153 0.000000 5 H 4.199972 4.329135 5.127646 1.073915 0.000000 6 H 3.622833 4.187420 4.290655 1.071840 1.825206 7 C 2.816751 2.915850 3.593488 1.386310 2.122657 8 H 3.175444 2.889622 4.038813 2.095986 2.398256 9 C 1.384495 2.140252 2.115565 2.806425 3.558290 10 H 2.102963 3.062095 2.392369 3.228608 4.054067 11 C 2.208579 2.550801 2.627704 2.431177 3.383299 12 H 2.477820 3.167281 2.601847 2.733958 3.792363 13 H 2.566470 2.628876 2.772934 3.389410 4.242722 14 C 2.437393 2.742302 3.386331 2.191188 2.573008 15 H 2.720502 2.588464 3.776063 2.496681 2.597376 16 H 3.393413 3.786630 4.241527 2.584972 2.738172 6 7 8 9 10 6 H 0.000000 7 C 2.161289 0.000000 8 H 3.071669 1.077671 0.000000 9 C 2.837314 2.874110 3.417662 0.000000 10 H 2.880786 3.491809 4.233830 1.077568 0.000000 11 C 2.751971 1.380451 2.099801 2.707554 3.148372 12 H 2.621921 2.144947 3.067182 2.738991 2.789700 13 H 3.807925 2.123693 2.425752 3.464951 3.972266 14 C 2.467545 2.691311 3.049028 1.386615 2.112333 15 H 3.130043 2.731859 2.684137 2.134254 3.066057 16 H 2.583099 3.477912 3.901079 2.128700 2.435210 11 12 13 14 15 11 C 0.000000 12 H 1.072688 0.000000 13 H 1.074600 1.817652 0.000000 14 C 3.184568 3.447107 4.030410 0.000000 15 H 3.437372 3.982311 4.106143 1.073893 0.000000 16 H 4.058268 4.155510 4.988019 1.075173 1.819148 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 -1.493486 -0.746139 0.243351 2 1 0 -1.404544 -0.889589 1.303446 3 1 0 -2.100610 -1.453353 -0.292068 4 6 0 1.493405 0.741162 -0.260922 5 1 0 2.070621 1.475631 0.268861 6 1 0 1.324241 0.925245 -1.303198 7 6 0 1.312098 -0.506312 0.315957 8 1 0 1.465274 -0.560959 1.381286 9 6 0 -1.302586 0.505777 -0.316194 10 1 0 -1.538769 0.611218 -1.362260 11 6 0 0.526532 -1.489464 -0.251443 12 1 0 0.298036 -1.487504 -1.299511 13 1 0 0.435331 -2.439193 0.242986 14 6 0 -0.502367 1.480582 0.260094 15 1 0 -0.306392 1.454352 1.315627 16 1 0 -0.444758 2.450525 -0.200220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429601 3.7280129 2.3615924 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 228.3319119348 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) = -231.608929542 A.U. after 14 cycles Convg = 0.3016D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004937435 0.011677176 -0.013970697 2 1 0.001076568 0.000480189 0.000464813 3 1 -0.003696625 -0.000761208 0.002120879 4 6 0.012830454 -0.022217460 0.010184851 5 1 0.001456937 0.002106659 -0.001896710 6 1 -0.006460177 0.006558636 0.001331892 7 6 0.006976501 0.001262172 -0.000818910 8 1 -0.008385124 0.008502811 0.000119355 9 6 -0.001562656 -0.003158182 -0.000946300 10 1 0.003246309 -0.004537532 -0.000606541 11 6 0.004193987 -0.011028857 0.004562544 12 1 -0.005563454 0.004607147 -0.001522643 13 1 0.001425869 0.000776872 0.000396622 14 6 -0.001846104 0.007616577 0.001306689 15 1 0.003384346 -0.002202514 -0.000430417 16 1 -0.002139396 0.000317514 -0.000295428 ------------------------------------------------------------------- Cartesian Forces: Max 0.022217460 RMS 0.006081037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014587688 RMS 0.002469255 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 --- -0.17820 0.00690 0.00729 0.00780 0.01138 Eigenvalues --- 0.01457 0.01644 0.01742 0.01910 0.01966 Eigenvalues --- 0.02080 0.02294 0.02430 0.02625 0.02853 Eigenvalues --- 0.03925 0.04731 0.05956 0.06611 0.06909 Eigenvalues --- 0.06941 0.07213 0.07601 0.08371 0.11474 Eigenvalues --- 0.11841 0.14983 0.21237 0.31048 0.33589 Eigenvalues --- 0.34963 0.35262 0.35305 0.35430 0.35537 Eigenvalues --- 0.35613 0.35657 0.35749 0.35804 0.35933 Eigenvalues --- 0.39565 0.457891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A25 A6 R9 A21 1 0.28825 0.26834 -0.26240 -0.23895 -0.23232 R11 R4 D23 R7 D26 1 0.20067 -0.19118 0.18955 0.18933 0.16746 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00091 0.00214 0.00085 -0.17820 2 R2 -0.00141 -0.00101 -0.00566 0.00690 3 R3 0.66487 0.03035 -0.00402 0.00729 4 R4 -0.03157 -0.19118 -0.00816 0.00780 5 R5 -0.00139 -0.00127 -0.00863 0.01138 6 R6 -0.00088 -0.00191 -0.00082 0.01457 7 R7 -0.03196 0.18933 0.00008 0.01644 8 R8 0.00029 0.00040 0.00801 0.01742 9 R9 0.03299 -0.23895 0.00187 0.01910 10 R10 0.00029 -0.00037 -0.00655 0.01966 11 R11 0.03254 0.20067 -0.00081 0.02080 12 R12 0.00173 0.00287 -0.00769 0.02294 13 R13 0.00217 0.00253 -0.00357 0.02430 14 R14 -0.64662 0.01480 -0.00279 0.02625 15 R15 0.00171 -0.00487 -0.00666 0.02853 16 R16 0.00216 0.00085 0.00066 0.03925 17 A1 0.01598 -0.02793 0.00383 0.04731 18 A2 -0.00561 0.00150 -0.00321 0.05956 19 A3 0.01089 -0.01616 -0.00622 0.06611 20 A4 0.01553 0.06808 -0.00196 0.06909 21 A5 -0.00428 0.12180 0.00276 0.06941 22 A6 -0.07317 -0.26240 0.00064 0.07213 23 A7 0.01701 -0.08003 -0.00147 0.07601 24 A8 -0.00075 -0.03309 0.00011 0.08371 25 A9 -0.07350 0.28825 0.00036 0.11474 26 A10 0.01609 0.02487 -0.00243 0.11841 27 A11 -0.00637 -0.10299 0.00026 0.14983 28 A12 0.00550 0.03091 0.00274 0.21237 29 A13 -0.00893 -0.05951 0.00107 0.31048 30 A14 -0.00139 -0.02273 -0.00139 0.33589 31 A15 0.01208 0.07872 -0.00089 0.34963 32 A16 -0.00660 0.04274 -0.00055 0.35262 33 A17 -0.00099 0.00731 -0.00017 0.35305 34 A18 0.00878 -0.04655 0.00093 0.35430 35 A19 -0.00617 -0.03243 0.00030 0.35537 36 A20 0.00085 0.11176 -0.00102 0.35613 37 A21 0.07843 -0.23232 -0.00076 0.35657 38 A22 -0.01656 -0.01262 -0.00117 0.35749 39 A23 0.00451 -0.00488 0.00011 0.35804 40 A24 -0.01938 0.05390 -0.00168 0.35933 41 A25 0.07756 0.26834 0.00076 0.39565 42 A26 -0.00721 0.01968 0.00267 0.45789 43 A27 -0.00264 -0.12802 0.000001000.00000 44 A28 0.00681 0.00288 0.000001000.00000 45 A29 -0.01891 -0.07965 0.000001000.00000 46 A30 -0.01668 0.02463 0.000001000.00000 47 D1 0.04693 -0.09498 0.000001000.00000 48 D2 0.00009 -0.00075 0.000001000.00000 49 D3 -0.03912 0.05559 0.000001000.00000 50 D4 -0.00003 -0.14346 0.000001000.00000 51 D5 -0.04688 -0.04923 0.000001000.00000 52 D6 -0.08608 0.00711 0.000001000.00000 53 D7 0.08635 -0.03978 0.000001000.00000 54 D8 0.03951 0.05445 0.000001000.00000 55 D9 0.00030 0.11079 0.000001000.00000 56 D10 -0.00674 -0.05049 0.000001000.00000 57 D11 -0.01253 -0.05461 0.000001000.00000 58 D12 0.05541 0.14431 0.000001000.00000 59 D13 0.04962 0.14020 0.000001000.00000 60 D14 0.06781 0.13710 0.000001000.00000 61 D15 0.06201 0.13298 0.000001000.00000 62 D16 -0.06940 0.13009 0.000001000.00000 63 D17 -0.06193 0.13859 0.000001000.00000 64 D18 -0.05734 0.12622 0.000001000.00000 65 D19 -0.04987 0.13472 0.000001000.00000 66 D20 0.00494 -0.05546 0.000001000.00000 67 D21 0.01241 -0.04696 0.000001000.00000 68 D22 0.00410 -0.00500 0.000001000.00000 69 D23 -0.06400 0.18955 0.000001000.00000 70 D24 -0.07242 0.16596 0.000001000.00000 71 D25 0.00697 -0.02710 0.000001000.00000 72 D26 -0.06113 0.16746 0.000001000.00000 73 D27 -0.06955 0.14387 0.000001000.00000 74 D28 0.07223 0.16575 0.000001000.00000 75 D29 -0.00239 -0.02708 0.000001000.00000 76 D30 0.06434 0.16322 0.000001000.00000 77 D31 0.06909 0.14602 0.000001000.00000 78 D32 -0.00553 -0.04681 0.000001000.00000 79 D33 0.06120 0.14349 0.000001000.00000 80 D34 0.00077 0.08086 0.000001000.00000 81 D35 -0.03755 0.01761 0.000001000.00000 82 D36 -0.08685 -0.03918 0.000001000.00000 83 D37 0.03882 0.03738 0.000001000.00000 84 D38 0.00050 -0.02587 0.000001000.00000 85 D39 -0.04879 -0.08267 0.000001000.00000 86 D40 0.08633 0.00374 0.000001000.00000 87 D41 0.04800 -0.05951 0.000001000.00000 88 D42 -0.00129 -0.11630 0.000001000.00000 RFO step: Lambda0=4.010007822D-06 Lambda=-1.53536014D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.03560580 RMS(Int)= 0.00784721 Iteration 2 RMS(Cart)= 0.01225251 RMS(Int)= 0.00041399 Iteration 3 RMS(Cart)= 0.00002788 RMS(Int)= 0.00041351 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 -0.00095 0.00000 0.00009 0.00009 2.02861 R2 2.03128 -0.00064 0.00000 0.00043 0.00043 2.03171 R3 6.37705 -0.01459 0.00000 -0.27428 -0.27416 6.10289 R4 2.61632 0.00015 0.00000 0.00246 0.00220 2.61852 R5 2.02940 -0.00007 0.00000 0.00125 0.00125 2.03066 R6 2.02548 -0.00040 0.00000 0.00147 0.00147 2.02695 R7 2.61975 0.00160 0.00000 -0.00081 -0.00107 2.61868 R8 2.03650 -0.00066 0.00000 -0.00065 -0.00065 2.03586 R9 2.60867 0.00124 0.00000 0.01090 0.01059 2.61926 R10 2.03631 -0.00060 0.00000 -0.00116 -0.00116 2.03514 R11 2.62032 -0.00181 0.00000 0.00335 0.00305 2.62337 R12 2.02709 -0.00058 0.00000 0.00216 0.00216 2.02925 R13 2.03070 -0.00037 0.00000 0.00112 0.00112 2.03181 R14 6.01796 -0.00128 0.00000 -0.05684 -0.05647 5.96149 R15 2.02936 -0.00077 0.00000 0.00000 0.00000 2.02936 R16 2.03178 -0.00066 0.00000 0.00020 0.00020 2.03198 A1 2.03844 -0.00119 0.00000 -0.01892 -0.01905 2.01939 A2 1.70433 -0.00092 0.00000 -0.01221 -0.01213 1.69220 A3 2.10428 -0.00107 0.00000 -0.01198 -0.01223 2.09205 A4 2.36809 0.00152 0.00000 0.03895 0.03898 2.40707 A5 2.06178 0.00219 0.00000 0.01312 0.01255 2.07433 A6 0.95088 0.00005 0.00000 0.01781 0.01717 0.96805 A7 2.35103 0.00250 0.00000 0.04556 0.04533 2.39636 A8 1.65220 0.00043 0.00000 0.01338 0.01351 1.66571 A9 0.95876 0.00048 0.00000 0.01740 0.01695 0.97571 A10 2.03430 -0.00097 0.00000 -0.01673 -0.01891 2.01539 A11 2.07195 0.00217 0.00000 0.01139 0.01013 2.08208 A12 2.13951 -0.00263 0.00000 -0.02260 -0.02409 2.11542 A13 2.02461 0.00041 0.00000 0.01251 0.01270 2.03732 A14 2.14630 0.00031 0.00000 -0.01574 -0.01615 2.13015 A15 2.03878 -0.00008 0.00000 0.00346 0.00361 2.04240 A16 2.03823 0.00107 0.00000 0.00891 0.00907 2.04730 A17 2.14993 -0.00116 0.00000 -0.01862 -0.01917 2.13076 A18 2.05010 -0.00004 0.00000 0.00285 0.00291 2.05301 A19 2.11941 -0.00259 0.00000 -0.00788 -0.00808 2.11133 A20 2.08130 0.00272 0.00000 0.00958 0.00985 2.09116 A21 0.99275 -0.00195 0.00000 -0.01306 -0.01307 0.97969 A22 2.01871 -0.00108 0.00000 -0.01783 -0.01868 2.00002 A23 1.65732 0.00018 0.00000 0.00607 0.00572 1.66304 A24 2.37884 0.00297 0.00000 0.04369 0.04346 2.42230 A25 1.00516 -0.00060 0.00000 -0.00837 -0.00833 0.99683 A26 2.09053 -0.00076 0.00000 -0.00635 -0.00639 2.08413 A27 2.07967 0.00126 0.00000 0.00687 0.00691 2.08658 A28 1.64701 0.00013 0.00000 0.00628 0.00624 1.65326 A29 2.42687 0.00133 0.00000 0.02485 0.02461 2.45148 A30 2.01869 -0.00098 0.00000 -0.01327 -0.01359 2.00510 D1 -0.71051 -0.00088 0.00000 0.00784 0.00801 -0.70250 D2 -3.07345 -0.00256 0.00000 -0.03304 -0.03328 -3.10673 D3 0.99180 0.00141 0.00000 0.01462 0.01460 1.00639 D4 3.09338 0.00097 0.00000 0.01030 0.01061 3.10399 D5 0.73043 -0.00071 0.00000 -0.03057 -0.03068 0.69975 D6 -1.48751 0.00326 0.00000 0.01708 0.01720 -1.47031 D7 1.42423 -0.00154 0.00000 -0.00322 -0.00320 1.42103 D8 -0.93871 -0.00323 0.00000 -0.04410 -0.04449 -0.98320 D9 3.12654 0.00074 0.00000 0.00356 0.00339 3.12992 D10 -2.99816 0.00099 0.00000 0.03549 0.03542 -2.96275 D11 0.46961 0.00140 0.00000 0.05876 0.05877 0.52837 D12 -0.28543 0.00055 0.00000 -0.01491 -0.01498 -0.30041 D13 -3.10085 0.00096 0.00000 0.00836 0.00837 -3.09248 D14 1.94794 0.00136 0.00000 0.02893 0.02931 1.97725 D15 -0.86747 0.00177 0.00000 0.05220 0.05266 -0.81482 D16 -1.85691 -0.00265 0.00000 -0.04619 -0.04670 -1.90361 D17 0.86867 -0.00096 0.00000 -0.04425 -0.04498 0.82369 D18 0.35169 -0.00051 0.00000 0.00744 0.00717 0.35886 D19 3.07727 0.00118 0.00000 0.00937 0.00889 3.08616 D20 -3.09060 -0.00630 0.00000 -0.10462 -0.10391 3.08868 D21 -0.36502 -0.00461 0.00000 -0.10268 -0.10219 -0.46721 D22 0.38205 0.00369 0.00000 0.07455 0.07450 0.45655 D23 3.13135 0.00067 0.00000 0.02317 0.02346 -3.12838 D24 -0.90723 0.00283 0.00000 0.06976 0.06994 -0.83729 D25 3.10451 0.00551 0.00000 0.07844 0.07820 -3.10047 D26 -0.42938 0.00248 0.00000 0.02705 0.02716 -0.40222 D27 1.81523 0.00464 0.00000 0.07365 0.07365 1.88887 D28 0.89762 -0.00280 0.00000 -0.06969 -0.06948 0.82814 D29 -0.41083 -0.00315 0.00000 -0.07730 -0.07717 -0.48800 D30 -3.08022 -0.00176 0.00000 -0.04384 -0.04382 -3.12404 D31 -1.91573 -0.00258 0.00000 -0.04729 -0.04711 -1.96284 D32 3.05900 -0.00293 0.00000 -0.05490 -0.05480 3.00420 D33 0.38962 -0.00154 0.00000 -0.02144 -0.02145 0.36816 D34 3.13681 -0.00064 0.00000 0.00450 0.00459 3.14140 D35 -1.00335 -0.00148 0.00000 -0.00506 -0.00508 -1.00843 D36 1.41654 -0.00139 0.00000 0.01413 0.01426 1.43080 D37 0.96142 0.00204 0.00000 0.01424 0.01441 0.97584 D38 3.10445 0.00120 0.00000 0.00468 0.00475 3.10920 D39 -0.75884 0.00128 0.00000 0.02387 0.02408 -0.73476 D40 -1.41309 0.00020 0.00000 -0.01470 -0.01490 -1.42799 D41 0.72994 -0.00064 0.00000 -0.02426 -0.02457 0.70537 D42 -3.13335 -0.00055 0.00000 -0.00507 -0.00523 -3.13859 Item Value Threshold Converged? Maximum Force 0.014588 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.130972 0.001800 NO RMS Displacement 0.045357 0.001200 NO Predicted change in Energy=-7.628735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917379 1.087592 1.441403 2 1 0 0.226838 0.295396 1.660420 3 1 0 1.475315 1.464805 2.279454 4 6 0 -0.645623 2.270417 -1.125248 5 1 0 -1.178348 1.881696 -1.973669 6 1 0 0.078923 3.030440 -1.344120 7 6 0 -1.203553 2.152782 0.137749 8 1 0 -1.960547 1.396800 0.264590 9 6 0 1.461827 1.197066 0.171898 10 1 0 2.271551 1.894789 0.040158 11 6 0 -0.538300 2.575312 1.277948 12 1 0 0.201314 3.352363 1.230202 13 1 0 -1.000044 2.455658 2.241540 14 6 0 0.775956 0.785139 -0.962598 15 1 0 0.050455 -0.002642 -0.883276 16 1 0 1.243831 0.873956 -1.926668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073495 0.000000 3 H 1.075134 1.819180 0.000000 4 C 3.229511 3.524463 4.091379 0.000000 5 H 4.084775 4.206839 5.030386 1.074578 0.000000 6 H 3.498114 4.065662 4.187053 1.072617 1.815675 7 C 2.707858 2.795429 3.498077 1.385744 2.128898 8 H 3.124573 2.818880 3.983648 2.103303 2.420075 9 C 1.385659 2.133987 2.124537 2.697409 3.470259 10 H 2.109226 3.060091 2.415228 3.163727 3.994681 11 C 2.087829 2.435105 2.508164 2.424837 3.385820 12 H 2.384647 3.087197 2.507366 2.726913 3.785646 13 H 2.487636 2.551406 2.666576 3.390455 4.257840 14 C 2.427075 2.724261 3.385550 2.062375 2.458457 15 H 2.710037 2.567163 3.766496 2.389534 2.499929 16 H 3.390591 3.773089 4.253721 2.482420 2.623872 6 7 8 9 10 6 H 0.000000 7 C 2.147316 0.000000 8 H 3.068577 1.077329 0.000000 9 C 2.751726 2.831750 3.429450 0.000000 10 H 2.830821 3.486034 4.267202 1.076952 0.000000 11 C 2.731913 1.386054 2.106792 2.668973 3.144916 12 H 2.597258 2.146182 3.070875 2.711864 2.797607 13 H 3.788338 2.135201 2.439688 3.453734 3.982962 14 C 2.381762 2.645688 3.060812 1.388230 2.115099 15 H 3.068025 2.694602 2.705580 2.131821 3.063698 16 H 2.519284 3.447738 3.917016 2.134455 2.442685 11 12 13 14 15 11 C 0.000000 12 H 1.073833 0.000000 13 H 1.075190 1.808354 0.000000 14 C 3.154684 3.424795 4.026326 0.000000 15 H 3.415168 3.968073 4.112330 1.073892 0.000000 16 H 4.042297 4.146705 4.991062 1.075279 1.811419 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 -1.434010 -0.701469 0.253717 2 1 0 -1.318400 -0.845351 1.311225 3 1 0 -2.082214 -1.400182 -0.243820 4 6 0 1.428567 0.700611 -0.265485 5 1 0 2.056417 1.420228 0.227133 6 1 0 1.272261 0.865695 -1.313733 7 6 0 1.269668 -0.556803 0.294826 8 1 0 1.493607 -0.651437 1.344365 9 6 0 -1.265043 0.560282 -0.293534 10 1 0 -1.553405 0.695155 -1.322360 11 6 0 0.423675 -1.506185 -0.256642 12 1 0 0.187935 -1.494368 -1.304213 13 1 0 0.318357 -2.466699 0.214901 14 6 0 -0.400685 1.494638 0.260583 15 1 0 -0.194481 1.462705 1.314008 16 1 0 -0.313117 2.467809 -0.188300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5416377 4.0151800 2.4631886 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 231.3409451859 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) = -231.615207711 A.U. after 13 cycles Convg = 0.2915D-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 -0.002265776 0.004735883 -0.008813400 2 1 0.002093423 -0.001028303 0.000762903 3 1 -0.001403553 -0.001089427 0.000980731 4 6 0.010095408 -0.012389750 0.003590726 5 1 -0.000379768 0.002248503 -0.000794177 6 1 -0.005994853 0.005714244 0.000469822 7 6 -0.000206139 0.004445712 0.004582037 8 1 -0.005550730 0.006245612 -0.000158866 9 6 0.004185614 -0.004229398 0.001007278 10 1 0.002234032 -0.003104859 -0.000282234 11 6 0.003191315 -0.006757330 -0.000753119 12 1 -0.006265458 0.004665598 -0.002072615 13 1 -0.000148150 -0.000037799 -0.000473088 14 6 -0.003465808 0.004176948 0.001998578 15 1 0.004197985 -0.003492429 -0.000230243 16 1 -0.000317541 -0.000103206 0.000185665 ------------------------------------------------------------------- Cartesian Forces: Max 0.012389750 RMS 0.004096664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006280125 RMS 0.002377218 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17729 -0.00106 0.00726 0.00742 0.01207 Eigenvalues --- 0.01457 0.01571 0.01794 0.01919 0.01931 Eigenvalues --- 0.02091 0.02211 0.02541 0.02711 0.03703 Eigenvalues --- 0.03925 0.05818 0.05931 0.06676 0.06906 Eigenvalues --- 0.06998 0.07241 0.07645 0.08388 0.11465 Eigenvalues --- 0.11819 0.14932 0.22022 0.31114 0.33613 Eigenvalues --- 0.34989 0.35263 0.35305 0.35444 0.35539 Eigenvalues --- 0.35612 0.35665 0.35741 0.35804 0.35931 Eigenvalues --- 0.39824 0.457911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A25 A6 R9 A21 1 0.28866 0.26666 -0.25943 -0.23678 -0.23294 R11 D23 R4 R7 D24 1 0.20171 0.19233 -0.19039 0.18921 0.17330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00115 0.00225 0.00426 -0.17729 2 R2 -0.00163 -0.00089 -0.01494 -0.00106 3 R3 0.66125 0.00145 -0.00125 0.00726 4 R4 -0.03067 -0.19039 0.00049 0.00742 5 R5 -0.00163 -0.00111 -0.00190 0.01207 6 R6 -0.00114 -0.00173 0.00008 0.01457 7 R7 -0.03091 0.18921 0.00305 0.01571 8 R8 0.00012 0.00044 0.00138 0.01794 9 R9 0.03189 -0.23678 -0.00070 0.01919 10 R10 0.00012 -0.00038 0.00074 0.01931 11 R11 0.03113 0.20171 0.00014 0.02091 12 R12 0.00147 0.00323 -0.00230 0.02211 13 R13 0.00193 0.00273 -0.00051 0.02541 14 R14 -0.65280 0.00616 0.00059 0.02711 15 R15 0.00147 -0.00479 -0.00317 0.03703 16 R16 0.00193 0.00092 0.00171 0.03925 17 A1 0.01661 -0.02802 0.00409 0.05818 18 A2 -0.00600 -0.00109 -0.00282 0.05931 19 A3 0.01123 -0.01525 -0.00137 0.06676 20 A4 0.01468 0.07022 -0.00060 0.06906 21 A5 -0.00222 0.12821 -0.00079 0.06998 22 A6 -0.07267 -0.25943 -0.00012 0.07241 23 A7 0.01569 -0.07380 -0.00205 0.07645 24 A8 -0.00341 -0.02391 -0.00115 0.08388 25 A9 -0.07306 0.28866 0.00016 0.11465 26 A10 0.01659 0.02265 -0.00318 0.11819 27 A11 -0.00329 -0.11235 -0.00010 0.14932 28 A12 0.00841 0.01975 -0.00949 0.22022 29 A13 -0.01076 -0.06021 -0.00294 0.31114 30 A14 -0.00023 -0.02016 -0.00438 0.33613 31 A15 0.01176 0.07681 0.00181 0.34989 32 A16 -0.00899 0.04423 0.00062 0.35263 33 A17 0.00015 0.00394 0.00030 0.35305 34 A18 0.00943 -0.04502 0.00103 0.35444 35 A19 -0.00788 -0.03017 0.00113 0.35539 36 A20 0.00019 0.11906 -0.00071 0.35612 37 A21 0.07443 -0.23294 0.00121 0.35665 38 A22 -0.01625 -0.01455 -0.00097 0.35741 39 A23 0.00440 -0.00532 0.00029 0.35804 40 A24 -0.01680 0.05573 -0.00081 0.35931 41 A25 0.07381 0.26666 -0.00697 0.39824 42 A26 -0.00911 0.01691 -0.00035 0.45791 43 A27 -0.00182 -0.13198 0.000001000.00000 44 A28 0.00640 0.00444 0.000001000.00000 45 A29 -0.01628 -0.07530 0.000001000.00000 46 A30 -0.01673 0.02362 0.000001000.00000 47 D1 0.04826 -0.09566 0.000001000.00000 48 D2 0.00018 -0.00117 0.000001000.00000 49 D3 -0.03833 0.05618 0.000001000.00000 50 D4 -0.00012 -0.14510 0.000001000.00000 51 D5 -0.04821 -0.05060 0.000001000.00000 52 D6 -0.08671 0.00674 0.000001000.00000 53 D7 0.08709 -0.04092 0.000001000.00000 54 D8 0.03900 0.05357 0.000001000.00000 55 D9 0.00050 0.11092 0.000001000.00000 56 D10 -0.00620 -0.04640 0.000001000.00000 57 D11 -0.00990 -0.04802 0.000001000.00000 58 D12 0.05724 0.14202 0.000001000.00000 59 D13 0.05354 0.14040 0.000001000.00000 60 D14 0.06620 0.13663 0.000001000.00000 61 D15 0.06250 0.13501 0.000001000.00000 62 D16 -0.06685 0.12249 0.000001000.00000 63 D17 -0.06214 0.13050 0.000001000.00000 64 D18 -0.05862 0.12751 0.000001000.00000 65 D19 -0.05390 0.13552 0.000001000.00000 66 D20 0.00578 -0.06330 0.000001000.00000 67 D21 0.01050 -0.05530 0.000001000.00000 68 D22 0.00641 0.00199 0.000001000.00000 69 D23 -0.05986 0.19233 0.000001000.00000 70 D24 -0.06746 0.17330 0.000001000.00000 71 D25 0.00611 -0.02063 0.000001000.00000 72 D26 -0.06016 0.16971 0.000001000.00000 73 D27 -0.06777 0.15068 0.000001000.00000 74 D28 0.06679 0.15861 0.000001000.00000 75 D29 -0.00506 -0.03408 0.000001000.00000 76 D30 0.06022 0.15935 0.000001000.00000 77 D31 0.06658 0.14001 0.000001000.00000 78 D32 -0.00528 -0.05268 0.000001000.00000 79 D33 0.06001 0.14075 0.000001000.00000 80 D34 0.00018 0.08580 0.000001000.00000 81 D35 -0.03847 0.02079 0.000001000.00000 82 D36 -0.08827 -0.03559 0.000001000.00000 83 D37 0.03881 0.03986 0.000001000.00000 84 D38 0.00016 -0.02516 0.000001000.00000 85 D39 -0.04963 -0.08153 0.000001000.00000 86 D40 0.08778 0.00175 0.000001000.00000 87 D41 0.04913 -0.06326 0.000001000.00000 88 D42 -0.00067 -0.11964 0.000001000.00000 RFO step: Lambda0=1.024314429D-04 Lambda=-1.65096747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.843 Iteration 1 RMS(Cart)= 0.09369230 RMS(Int)= 0.01930267 Iteration 2 RMS(Cart)= 0.01795212 RMS(Int)= 0.00423282 Iteration 3 RMS(Cart)= 0.00030595 RMS(Int)= 0.00422364 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00422364 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00422364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 -0.00043 0.00000 0.00141 0.00141 2.03002 R2 2.03171 -0.00035 0.00000 0.00267 0.00267 2.03438 R3 6.10289 -0.00054 0.00000 -0.03837 -0.03854 6.06436 R4 2.61852 -0.00369 0.00000 0.00904 0.00975 2.62827 R5 2.03066 0.00000 0.00000 -0.00091 -0.00091 2.02975 R6 2.02695 -0.00010 0.00000 0.00156 0.00156 2.02851 R7 2.61868 0.00052 0.00000 -0.00281 -0.00210 2.61658 R8 2.03586 -0.00050 0.00000 -0.00315 -0.00315 2.03271 R9 2.61926 -0.00601 0.00000 0.00436 0.00445 2.62371 R10 2.03514 -0.00030 0.00000 -0.00381 -0.00381 2.03134 R11 2.62337 -0.00298 0.00000 -0.00865 -0.00857 2.61481 R12 2.02925 -0.00085 0.00000 -0.00169 -0.00169 2.02756 R13 2.03181 -0.00036 0.00000 -0.00235 -0.00235 2.02946 R14 5.96149 0.00504 0.00000 0.06615 0.06563 6.02712 R15 2.02936 -0.00029 0.00000 0.00179 0.00179 2.03116 R16 2.03198 -0.00031 0.00000 0.00149 0.00149 2.03347 A1 2.01939 -0.00020 0.00000 -0.03562 -0.03745 1.98194 A2 1.69220 -0.00048 0.00000 -0.01145 -0.00907 1.68313 A3 2.09205 -0.00026 0.00000 -0.02192 -0.02637 2.06568 A4 2.40707 -0.00006 0.00000 0.05226 0.05118 2.45825 A5 2.07433 -0.00113 0.00000 -0.01145 -0.01856 2.05577 A6 0.96805 0.00425 0.00000 0.11017 0.11081 1.07886 A7 2.39636 0.00066 0.00000 0.10691 0.10452 2.50088 A8 1.66571 0.00005 0.00000 0.02947 0.03179 1.69750 A9 0.97571 0.00504 0.00000 0.06646 0.06920 1.04491 A10 2.01539 0.00002 0.00000 -0.02052 -0.03994 1.97545 A11 2.08208 -0.00139 0.00000 -0.00050 -0.01268 2.06940 A12 2.11542 -0.00137 0.00000 -0.09223 -0.10484 2.01058 A13 2.03732 0.00217 0.00000 0.03228 0.03203 2.06935 A14 2.13015 -0.00388 0.00000 -0.04126 -0.04114 2.08901 A15 2.04240 0.00210 0.00000 0.02319 0.02280 2.06519 A16 2.04730 0.00261 0.00000 0.02635 0.02572 2.07302 A17 2.13076 -0.00469 0.00000 -0.06337 -0.06239 2.06837 A18 2.05301 0.00206 0.00000 0.02481 0.02392 2.07692 A19 2.11133 -0.00191 0.00000 -0.08513 -0.09682 2.01451 A20 2.09116 -0.00121 0.00000 -0.00997 -0.01811 2.07305 A21 0.97969 0.00396 0.00000 0.09126 0.09226 1.07194 A22 2.00002 0.00084 0.00000 -0.00597 -0.01815 1.98187 A23 1.66304 -0.00047 0.00000 0.01988 0.02658 1.68962 A24 2.42230 0.00029 0.00000 0.05542 0.05411 2.47641 A25 0.99683 0.00504 0.00000 0.06405 0.06544 1.06227 A26 2.08413 -0.00016 0.00000 -0.03098 -0.03554 2.04859 A27 2.08658 -0.00242 0.00000 -0.01359 -0.01701 2.06957 A28 1.65326 0.00016 0.00000 0.02469 0.02725 1.68051 A29 2.45148 -0.00064 0.00000 0.02611 0.02487 2.47635 A30 2.00510 0.00023 0.00000 -0.02325 -0.02640 1.97870 D1 -0.70250 -0.00082 0.00000 0.03834 0.03816 -0.66434 D2 -3.10673 -0.00181 0.00000 -0.11414 -0.11612 3.06033 D3 1.00639 0.00170 0.00000 0.04706 0.04716 1.05355 D4 3.10399 0.00067 0.00000 0.05471 0.05646 -3.12273 D5 0.69975 -0.00033 0.00000 -0.09777 -0.09781 0.60194 D6 -1.47031 0.00318 0.00000 0.06342 0.06546 -1.40484 D7 1.42103 -0.00198 0.00000 -0.01156 -0.01188 1.40915 D8 -0.98320 -0.00297 0.00000 -0.16403 -0.16616 -1.14936 D9 3.12992 0.00054 0.00000 -0.00284 -0.00288 3.12704 D10 -2.96275 0.00270 0.00000 0.12754 0.12691 -2.83583 D11 0.52837 0.00228 0.00000 0.16123 0.15995 0.68833 D12 -0.30041 -0.00101 0.00000 -0.04091 -0.04110 -0.34151 D13 -3.09248 -0.00143 0.00000 -0.00721 -0.00806 -3.10054 D14 1.97725 -0.00001 0.00000 0.04297 0.04450 2.02175 D15 -0.81482 -0.00043 0.00000 0.07666 0.07753 -0.73728 D16 -1.90361 -0.00085 0.00000 -0.13800 -0.14136 -2.04496 D17 0.82369 0.00078 0.00000 -0.09339 -0.09702 0.72667 D18 0.35886 0.00138 0.00000 0.00371 -0.00087 0.35798 D19 3.08616 0.00301 0.00000 0.04832 0.04346 3.12962 D20 3.08868 -0.00628 0.00000 -0.31693 -0.30940 2.77928 D21 -0.46721 -0.00465 0.00000 -0.27233 -0.26506 -0.73227 D22 0.45655 0.00463 0.00000 0.25804 0.25190 0.70845 D23 -3.12838 -0.00109 0.00000 -0.00628 -0.00320 -3.13159 D24 -0.83729 0.00043 0.00000 0.08087 0.08466 -0.75263 D25 -3.10047 0.00628 0.00000 0.30473 0.29824 -2.80223 D26 -0.40222 0.00056 0.00000 0.04041 0.04314 -0.35908 D27 1.88887 0.00208 0.00000 0.12756 0.13100 2.01987 D28 0.82814 0.00007 0.00000 -0.11152 -0.11097 0.71717 D29 -0.48800 -0.00408 0.00000 -0.21960 -0.21760 -0.70560 D30 -3.12404 0.00100 0.00000 -0.06459 -0.06438 3.09476 D31 -1.96284 -0.00045 0.00000 -0.07793 -0.07814 -2.04099 D32 3.00420 -0.00459 0.00000 -0.18602 -0.18478 2.81942 D33 0.36816 0.00048 0.00000 -0.03100 -0.03156 0.33660 D34 3.14140 -0.00052 0.00000 -0.01848 -0.01861 3.12278 D35 -1.00843 -0.00239 0.00000 -0.09403 -0.09391 -1.10234 D36 1.43080 -0.00255 0.00000 -0.05607 -0.05647 1.37433 D37 0.97584 0.00288 0.00000 0.13422 0.13464 1.11047 D38 3.10920 0.00100 0.00000 0.05866 0.05935 -3.11464 D39 -0.73476 0.00084 0.00000 0.09662 0.09678 -0.63798 D40 -1.42799 0.00158 0.00000 0.03353 0.03331 -1.39468 D41 0.70537 -0.00030 0.00000 -0.04203 -0.04198 0.66339 D42 -3.13859 -0.00046 0.00000 -0.00407 -0.00455 3.14005 Item Value Threshold Converged? Maximum Force 0.006280 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.352693 0.001800 NO RMS Displacement 0.106512 0.001200 NO Predicted change in Energy=-1.419623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945572 1.100376 1.406792 2 1 0 0.278595 0.285516 1.619240 3 1 0 1.504209 1.433941 2.264468 4 6 0 -0.686157 2.255783 -1.103376 5 1 0 -1.260832 1.966918 -1.963604 6 1 0 -0.076529 3.122672 -1.274058 7 6 0 -1.283629 2.191596 0.144068 8 1 0 -2.147184 1.562535 0.268995 9 6 0 1.578912 1.130039 0.168898 10 1 0 2.443881 1.756127 0.045069 11 6 0 -0.557716 2.545858 1.273327 12 1 0 0.073785 3.406320 1.163761 13 1 0 -1.032660 2.481691 2.234405 14 6 0 0.859018 0.751486 -0.950507 15 1 0 0.203725 -0.094985 -0.853755 16 1 0 1.333986 0.815696 -1.913940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.076545 1.799258 0.000000 4 C 3.209119 3.496474 4.100670 0.000000 5 H 4.120519 4.246612 5.079971 1.074098 0.000000 6 H 3.510175 4.067768 4.227494 1.073441 1.792712 7 C 2.784703 2.872249 3.583598 1.384634 2.119736 8 H 3.327658 3.055870 4.163066 2.120989 2.435907 9 C 1.390820 2.123095 2.118809 2.831345 3.648571 10 H 2.128199 3.054370 2.431568 3.371308 4.219490 11 C 2.089762 2.434793 2.543669 2.397782 3.362628 12 H 2.477186 3.160509 2.673564 2.653518 3.692356 13 H 2.550760 2.630779 2.744883 3.363314 4.235603 14 C 2.384549 2.675373 3.349340 2.161908 2.645261 15 H 2.662574 2.503216 3.708395 2.525928 2.761908 16 H 3.355469 3.725359 4.227327 2.609950 2.839164 6 7 8 9 10 6 H 0.000000 7 C 2.082085 0.000000 8 H 3.017060 1.075663 0.000000 9 C 2.965332 3.053140 3.752447 0.000000 10 H 3.155948 3.754167 4.600597 1.074938 0.000000 11 C 2.655829 1.388408 2.121795 2.790965 3.337945 12 H 2.458864 2.087559 3.022061 2.904585 3.097089 13 H 3.692473 2.125240 2.439231 3.593548 4.172047 14 C 2.569525 2.804096 3.343985 1.383697 2.124209 15 H 3.257072 2.904536 3.087833 2.106571 3.041841 16 H 2.778694 3.602833 4.176304 2.120617 2.440081 11 12 13 14 15 11 C 0.000000 12 H 1.072936 0.000000 13 H 1.073946 1.795950 0.000000 14 C 3.189412 3.483513 4.088486 0.000000 15 H 3.475389 4.043068 4.207688 1.074841 0.000000 16 H 4.090314 4.215647 5.058193 1.076067 1.797448 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 -1.053069 -1.167489 0.238477 2 1 0 -0.906802 -1.244047 1.299954 3 1 0 -1.414520 -2.075670 -0.212644 4 6 0 1.085384 1.174634 -0.251340 5 1 0 1.483484 2.079023 0.169709 6 1 0 1.012348 1.203285 -1.321910 7 6 0 1.491885 -0.037848 0.279560 8 1 0 1.906679 -0.051621 1.271935 9 6 0 -1.508500 0.039976 -0.280166 10 1 0 -1.926087 0.053078 -1.270591 11 6 0 0.981080 -1.220838 -0.237441 12 1 0 0.882348 -1.252084 -1.305368 13 1 0 1.299353 -2.152519 0.191550 14 6 0 -1.015799 1.216706 0.255715 15 1 0 -0.888754 1.259006 1.322183 16 1 0 -1.333930 2.150709 -0.173646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6819019 3.6333904 2.3310006 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 228.1122574860 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) = -231.610701789 A.U. after 14 cycles Convg = 0.5043D-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 -0.004244013 0.002113454 0.010058500 2 1 -0.001646299 0.001112081 -0.000252093 3 1 -0.002857045 0.001531096 0.001418485 4 6 -0.007110227 0.011929399 0.002368726 5 1 0.002917614 -0.005868846 -0.001931530 6 1 0.011233559 -0.006053971 -0.003534292 7 6 0.007525880 -0.022464076 -0.002630837 8 1 0.000144356 -0.001656359 0.000015463 9 6 -0.018063125 0.015317773 -0.005857770 10 1 -0.000094521 0.000624094 0.000069337 11 6 0.006773744 0.007125579 0.002917740 12 1 0.007042579 -0.001556717 0.003705469 13 1 0.001505592 -0.002731977 0.002327484 14 6 0.006040782 -0.007272693 -0.005779393 15 1 -0.006393537 0.005143433 -0.001455173 16 1 -0.002775338 0.002707730 -0.001440118 ------------------------------------------------------------------- Cartesian Forces: Max 0.022464076 RMS 0.006649998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019892558 RMS 0.006888175 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17353 0.00632 0.00723 0.00946 0.01169 Eigenvalues --- 0.01499 0.01553 0.01771 0.01897 0.01980 Eigenvalues --- 0.02071 0.02263 0.02524 0.02671 0.03644 Eigenvalues --- 0.03838 0.05830 0.06421 0.06808 0.06874 Eigenvalues --- 0.07098 0.07342 0.07967 0.08944 0.11368 Eigenvalues --- 0.12061 0.14788 0.23510 0.31032 0.33576 Eigenvalues --- 0.35075 0.35267 0.35312 0.35468 0.35530 Eigenvalues --- 0.35610 0.35702 0.35722 0.35804 0.35933 Eigenvalues --- 0.41787 0.458261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A6 A25 A21 R9 1 0.28296 -0.27337 0.26316 -0.24614 -0.23802 R11 R4 D23 R7 D24 1 0.19899 -0.19283 0.18836 0.18635 0.16386 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00127 0.00210 -0.00826 -0.17353 2 R2 -0.00175 -0.00110 0.00272 0.00632 3 R3 0.65707 0.00639 -0.00064 0.00723 4 R4 -0.02800 -0.19283 -0.00175 0.00946 5 R5 -0.00174 -0.00094 0.00105 0.01169 6 R6 -0.00127 -0.00177 0.00144 0.01499 7 R7 -0.03012 0.18635 0.00072 0.01553 8 R8 0.00003 0.00062 -0.00002 0.01771 9 R9 0.02830 -0.23802 -0.00047 0.01897 10 R10 0.00004 -0.00018 0.00138 0.01980 11 R11 0.02968 0.19899 0.00018 0.02071 12 R12 0.00136 0.00323 0.00005 0.02263 13 R13 0.00183 0.00278 -0.00212 0.02524 14 R14 -0.65469 0.00287 0.00202 0.02671 15 R15 0.00135 -0.00492 -0.00005 0.03644 16 R16 0.00182 0.00077 0.00223 0.03838 17 A1 0.01767 -0.01746 -0.00148 0.05830 18 A2 -0.00642 -0.00909 0.00254 0.06421 19 A3 0.01712 0.00263 -0.00303 0.06808 20 A4 0.01517 0.06725 0.00116 0.06874 21 A5 0.00330 0.14148 -0.00398 0.07098 22 A6 -0.07793 -0.27337 -0.00708 0.07342 23 A7 0.01411 -0.07289 0.00953 0.07967 24 A8 -0.01016 0.00163 -0.02003 0.08944 25 A9 -0.07756 0.28296 -0.00137 0.11368 26 A10 0.01737 0.01733 0.01631 0.12061 27 A11 0.00661 -0.13669 0.00037 0.14788 28 A12 0.01932 -0.00267 0.03342 0.23510 29 A13 -0.01162 -0.06278 0.00530 0.31032 30 A14 0.00065 -0.01781 0.00828 0.33576 31 A15 0.01109 0.07654 -0.00693 0.35075 32 A16 -0.01176 0.04491 -0.00290 0.35267 33 A17 -0.00083 0.00274 -0.00267 0.35312 34 A18 0.01280 -0.04359 -0.00446 0.35468 35 A19 -0.01821 0.00255 0.00137 0.35530 36 A20 -0.00515 0.13532 -0.00114 0.35610 37 A21 0.07827 -0.24614 -0.00584 0.35702 38 A22 -0.01806 -0.00026 -0.00213 0.35722 39 A23 0.00961 -0.02636 -0.00083 0.35804 40 A24 -0.01577 0.05150 0.00219 0.35933 41 A25 0.07863 0.26316 0.04281 0.41787 42 A26 -0.01738 -0.00057 0.00740 0.45826 43 A27 -0.00463 -0.13555 0.000001000.00000 44 A28 0.00729 0.01374 0.000001000.00000 45 A29 -0.01579 -0.07528 0.000001000.00000 46 A30 -0.01712 0.01791 0.000001000.00000 47 D1 0.05426 -0.09800 0.000001000.00000 48 D2 0.00010 0.01403 0.000001000.00000 49 D3 -0.03835 0.05483 0.000001000.00000 50 D4 0.00113 -0.15215 0.000001000.00000 51 D5 -0.05303 -0.04012 0.000001000.00000 52 D6 -0.09148 0.00068 0.000001000.00000 53 D7 0.09035 -0.04464 0.000001000.00000 54 D8 0.03619 0.06739 0.000001000.00000 55 D9 -0.00227 0.10819 0.000001000.00000 56 D10 -0.00638 -0.05332 0.000001000.00000 57 D11 -0.00982 -0.05509 0.000001000.00000 58 D12 0.06056 0.14201 0.000001000.00000 59 D13 0.05712 0.14024 0.000001000.00000 60 D14 0.06117 0.13060 0.000001000.00000 61 D15 0.05773 0.12884 0.000001000.00000 62 D16 -0.06136 0.12483 0.000001000.00000 63 D17 -0.05869 0.12891 0.000001000.00000 64 D18 -0.05990 0.12420 0.000001000.00000 65 D19 -0.05723 0.12828 0.000001000.00000 66 D20 0.00568 -0.03137 0.000001000.00000 67 D21 0.00835 -0.02729 0.000001000.00000 68 D22 0.00672 -0.00335 0.000001000.00000 69 D23 -0.05884 0.18836 0.000001000.00000 70 D24 -0.05844 0.16386 0.000001000.00000 71 D25 0.00463 -0.02846 0.000001000.00000 72 D26 -0.06093 0.16325 0.000001000.00000 73 D27 -0.06054 0.13875 0.000001000.00000 74 D28 0.06016 0.16199 0.000001000.00000 75 D29 -0.00813 -0.01582 0.000001000.00000 76 D30 0.05905 0.16068 0.000001000.00000 77 D31 0.06218 0.14053 0.000001000.00000 78 D32 -0.00611 -0.03729 0.000001000.00000 79 D33 0.06107 0.13921 0.000001000.00000 80 D34 0.00172 0.08121 0.000001000.00000 81 D35 -0.03599 0.02776 0.000001000.00000 82 D36 -0.08990 -0.03433 0.000001000.00000 83 D37 0.03765 0.03301 0.000001000.00000 84 D38 -0.00006 -0.02044 0.000001000.00000 85 D39 -0.05397 -0.08253 0.000001000.00000 86 D40 0.09131 -0.00472 0.000001000.00000 87 D41 0.05360 -0.05817 0.000001000.00000 88 D42 -0.00031 -0.12026 0.000001000.00000 RFO step: Lambda0=3.923637641D-04 Lambda=-1.78256439D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08881444 RMS(Int)= 0.00158893 Iteration 2 RMS(Cart)= 0.00166338 RMS(Int)= 0.00070096 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00070096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00013 0.00000 0.00178 0.00178 2.03179 R2 2.03438 0.00012 0.00000 -0.00040 -0.00040 2.03398 R3 6.06436 -0.01989 0.00000 -0.19095 -0.19046 5.87389 R4 2.62827 0.01675 0.00000 0.00420 0.00331 2.63158 R5 2.02975 0.00156 0.00000 0.00549 0.00549 2.03524 R6 2.02851 0.00205 0.00000 0.00571 0.00571 2.03422 R7 2.61658 0.00943 0.00000 0.02267 0.02178 2.63836 R8 2.03271 0.00085 0.00000 0.00071 0.00071 2.03341 R9 2.62371 0.01766 0.00000 0.00214 0.00158 2.62529 R10 2.03134 0.00028 0.00000 0.00237 0.00237 2.03370 R11 2.61481 0.01035 0.00000 0.01788 0.01731 2.63211 R12 2.02756 0.00252 0.00000 0.00562 0.00562 2.03317 R13 2.02946 0.00158 0.00000 0.00453 0.00453 2.03399 R14 6.02712 -0.01839 0.00000 -0.12651 -0.12569 5.90143 R15 2.03116 -0.00028 0.00000 -0.00011 -0.00011 2.03105 R16 2.03347 0.00023 0.00000 0.00015 0.00015 2.03362 A1 1.98194 -0.00321 0.00000 -0.01953 -0.02043 1.96152 A2 1.68313 0.00366 0.00000 0.04498 0.04505 1.72818 A3 2.06568 0.00014 0.00000 0.00759 0.00807 2.07376 A4 2.45825 0.00149 0.00000 -0.00053 -0.00044 2.45781 A5 2.05577 0.00932 0.00000 0.03308 0.03320 2.08897 A6 1.07886 -0.01569 0.00000 -0.08657 -0.08702 0.99184 A7 2.50088 0.00017 0.00000 -0.02198 -0.02159 2.47928 A8 1.69750 0.00121 0.00000 0.00669 0.00763 1.70513 A9 1.04491 -0.01667 0.00000 -0.03088 -0.03188 1.01302 A10 1.97545 -0.00200 0.00000 -0.00817 -0.01041 1.96504 A11 2.06940 0.00987 0.00000 0.01219 0.01182 2.08122 A12 2.01058 0.00419 0.00000 0.05570 0.05457 2.06516 A13 2.06935 -0.00332 0.00000 -0.00041 -0.00014 2.06921 A14 2.08901 0.00654 0.00000 -0.00322 -0.00417 2.08484 A15 2.06519 -0.00310 0.00000 0.00844 0.00882 2.07401 A16 2.07302 -0.00562 0.00000 -0.01757 -0.01690 2.05612 A17 2.06837 0.01163 0.00000 0.05054 0.04887 2.11724 A18 2.07692 -0.00535 0.00000 -0.02411 -0.02350 2.05342 A19 2.01451 0.00469 0.00000 0.03641 0.03641 2.05092 A20 2.07305 0.00688 0.00000 0.01736 0.01684 2.08989 A21 1.07194 -0.01416 0.00000 -0.06472 -0.06509 1.00685 A22 1.98187 -0.00315 0.00000 -0.02111 -0.02186 1.96001 A23 1.68962 0.00294 0.00000 0.03801 0.03858 1.72820 A24 2.47641 0.00071 0.00000 -0.00931 -0.00890 2.46751 A25 1.06227 -0.01911 0.00000 -0.06854 -0.06867 0.99359 A26 2.04859 0.00071 0.00000 0.02175 0.02182 2.07041 A27 2.06957 0.01187 0.00000 0.02952 0.02780 2.09737 A28 1.68051 0.00237 0.00000 0.04141 0.04192 1.72243 A29 2.47635 0.00187 0.00000 -0.02825 -0.02753 2.44882 A30 1.97870 -0.00310 0.00000 -0.01240 -0.01306 1.96565 D1 -0.66434 0.00206 0.00000 0.01852 0.01947 -0.64487 D2 3.06033 0.00412 0.00000 0.07371 0.07385 3.13418 D3 1.05355 -0.00223 0.00000 0.00878 0.00918 1.06273 D4 -3.12273 -0.00066 0.00000 -0.02912 -0.02887 3.13158 D5 0.60194 0.00140 0.00000 0.02606 0.02551 0.62744 D6 -1.40484 -0.00495 0.00000 -0.03887 -0.03916 -1.44400 D7 1.40915 0.00281 0.00000 0.01687 0.01668 1.42583 D8 -1.14936 0.00487 0.00000 0.07206 0.07105 -1.07831 D9 3.12704 -0.00147 0.00000 0.00713 0.00638 3.13343 D10 -2.83583 -0.00445 0.00000 0.00147 0.00091 -2.83492 D11 0.68833 -0.00515 0.00000 -0.01823 -0.01886 0.66946 D12 -0.34151 0.00435 0.00000 0.02805 0.02845 -0.31306 D13 -3.10054 0.00365 0.00000 0.00835 0.00868 -3.09186 D14 2.02175 0.00068 0.00000 0.00195 0.00214 2.02389 D15 -0.73728 -0.00002 0.00000 -0.01775 -0.01762 -0.75491 D16 -2.04496 -0.00148 0.00000 -0.00390 -0.00450 -2.04946 D17 0.72667 -0.00183 0.00000 0.01223 0.01103 0.73770 D18 0.35798 -0.00674 0.00000 -0.03810 -0.03872 0.31927 D19 3.12962 -0.00710 0.00000 -0.02197 -0.02319 3.10643 D20 2.77928 0.00863 0.00000 0.03968 0.04123 2.82051 D21 -0.73227 0.00827 0.00000 0.05581 0.05676 -0.67552 D22 0.70845 -0.00574 0.00000 0.00731 0.00693 0.71538 D23 -3.13159 0.00484 0.00000 0.04521 0.04587 -3.08572 D24 -0.75263 0.00100 0.00000 0.01614 0.01776 -0.73488 D25 -2.80223 -0.00615 0.00000 0.02155 0.02061 -2.78162 D26 -0.35908 0.00443 0.00000 0.05945 0.05955 -0.29953 D27 2.01987 0.00059 0.00000 0.03038 0.03144 2.05131 D28 0.71717 -0.00092 0.00000 0.03470 0.03452 0.75170 D29 -0.70560 0.00805 0.00000 0.03657 0.03714 -0.66847 D30 3.09476 -0.00549 0.00000 -0.01925 -0.01961 3.07515 D31 -2.04099 -0.00157 0.00000 0.01346 0.01335 -2.02764 D32 2.81942 0.00740 0.00000 0.01532 0.01596 2.83538 D33 0.33660 -0.00614 0.00000 -0.04050 -0.04079 0.29581 D34 3.12278 0.00219 0.00000 0.02251 0.02307 -3.13733 D35 -1.10234 0.00491 0.00000 0.03568 0.03514 -1.06720 D36 1.37433 0.00601 0.00000 0.04602 0.04562 1.41995 D37 1.11047 -0.00336 0.00000 -0.00657 -0.00552 1.10495 D38 -3.11464 -0.00064 0.00000 0.00661 0.00654 -3.10810 D39 -0.63798 0.00046 0.00000 0.01694 0.01702 -0.62095 D40 -1.39468 -0.00357 0.00000 -0.02318 -0.02253 -1.41721 D41 0.66339 -0.00085 0.00000 -0.01001 -0.01047 0.65292 D42 3.14005 0.00026 0.00000 0.00033 0.00001 3.14007 Item Value Threshold Converged? Maximum Force 0.019893 0.000450 NO RMS Force 0.006888 0.000300 NO Maximum Displacement 0.254636 0.001800 NO RMS Displacement 0.089365 0.001200 NO Predicted change in Energy=-9.840508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884394 1.132064 1.423029 2 1 0 0.241393 0.303041 1.658140 3 1 0 1.430086 1.483918 2.281468 4 6 0 -0.595270 2.197638 -1.094283 5 1 0 -1.138558 1.867178 -1.963516 6 1 0 0.058219 3.026549 -1.305549 7 6 0 -1.211762 2.142357 0.157172 8 1 0 -2.075180 1.511638 0.277828 9 6 0 1.471374 1.189587 0.161521 10 1 0 2.318112 1.840883 0.031007 11 6 0 -0.500590 2.527844 1.286612 12 1 0 0.125380 3.399219 1.206319 13 1 0 -0.953303 2.438357 2.259010 14 6 0 0.774786 0.798412 -0.979440 15 1 0 0.124072 -0.054811 -0.918235 16 1 0 1.223824 0.907692 -1.951301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075178 0.000000 3 H 1.076335 1.787736 0.000000 4 C 3.108330 3.444610 4.000895 0.000000 5 H 4.012657 4.179376 4.976415 1.077001 0.000000 6 H 3.422978 4.029206 4.138650 1.076464 1.791462 7 C 2.648954 2.783459 3.453337 1.396159 2.139720 8 H 3.196036 2.955077 4.037602 2.131530 2.455055 9 C 1.392572 2.130419 2.140680 2.619967 3.433170 10 H 2.120305 3.053732 2.445524 3.143461 3.990912 11 C 1.971039 2.374515 2.409779 2.405548 3.377397 12 H 2.400637 3.131121 2.554718 2.693678 3.740660 13 H 2.404662 2.519507 2.567490 3.380933 4.265007 14 C 2.428002 2.736189 3.396006 1.961652 2.402405 15 H 2.732815 2.603753 3.783049 2.371070 2.526042 16 H 3.398774 3.789306 4.276788 2.389047 2.549825 6 7 8 9 10 6 H 0.000000 7 C 2.129366 0.000000 8 H 3.058338 1.076037 0.000000 9 C 2.742943 2.847280 3.563045 0.000000 10 H 2.880851 3.544970 4.412520 1.076190 0.000000 11 C 2.698198 1.389244 2.128298 2.635413 3.161256 12 H 2.540251 2.113849 3.044260 2.790300 2.935615 13 H 3.751697 2.138256 2.458149 3.440631 4.002890 14 C 2.363136 2.654138 3.195578 1.392855 2.118868 15 H 3.106305 2.787203 2.953140 2.128290 3.050987 16 H 2.503036 3.449947 4.027058 2.145871 2.449052 11 12 13 14 15 11 C 0.000000 12 H 1.075909 0.000000 13 H 1.076344 1.787449 0.000000 14 C 3.122901 3.458824 4.020357 0.000000 15 H 3.452775 4.055126 4.179893 1.074785 0.000000 16 H 4.010309 4.169514 4.980917 1.076147 1.789718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594379 -1.423428 0.251638 2 1 0 -0.449453 -1.478119 1.315599 3 1 0 -0.653264 -2.396499 -0.204610 4 6 0 0.582740 1.408349 -0.255458 5 1 0 0.648370 2.391259 0.179870 6 1 0 0.434797 1.437235 -1.321316 7 6 0 1.352160 0.373015 0.278710 8 1 0 1.754579 0.489780 1.269810 9 6 0 -1.340866 -0.370339 -0.270873 10 1 0 -1.721151 -0.472948 -1.272392 11 6 0 1.239509 -0.905804 -0.252261 12 1 0 1.167222 -0.995136 -1.322015 13 1 0 1.791385 -1.717721 0.189032 14 6 0 -1.245838 0.915541 0.255933 15 1 0 -1.148275 1.030099 1.320133 16 1 0 -1.784175 1.728054 -0.200256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5759681 4.1673221 2.5133914 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 232.9021636586 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) = -231.617993583 A.U. after 15 cycles Convg = 0.9150D-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 0.001413063 -0.002870198 -0.002167295 2 1 -0.001819922 0.000833812 -0.001473220 3 1 0.002545258 0.000527057 -0.001826692 4 6 -0.005222576 0.003673500 -0.000619653 5 1 -0.001666157 0.000057115 0.001144427 6 1 0.000575016 -0.001322361 0.000931399 7 6 -0.003184816 -0.000702877 -0.003921570 8 1 0.001589080 -0.001511846 -0.000035462 9 6 0.008474536 -0.001145895 0.000288777 10 1 -0.000538885 0.000907980 0.000193107 11 6 -0.004103204 0.006317398 0.002490856 12 1 0.004340672 -0.003202930 0.000295474 13 1 -0.002679303 -0.000615344 -0.000874249 14 6 -0.002129964 -0.001467294 0.002903377 15 1 -0.001442549 0.000593223 0.000857495 16 1 0.003849752 -0.000071340 0.001813228 ------------------------------------------------------------------- Cartesian Forces: Max 0.008474536 RMS 0.002587819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007151147 RMS 0.002397571 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17481 0.00704 0.00723 0.01140 0.01431 Eigenvalues --- 0.01510 0.01559 0.01786 0.01950 0.02071 Eigenvalues --- 0.02097 0.02312 0.02552 0.03039 0.03688 Eigenvalues --- 0.03841 0.05941 0.06265 0.06816 0.06923 Eigenvalues --- 0.07173 0.07608 0.08185 0.09668 0.11360 Eigenvalues --- 0.12791 0.14896 0.24961 0.31069 0.33652 Eigenvalues --- 0.35140 0.35283 0.35335 0.35475 0.35534 Eigenvalues --- 0.35624 0.35719 0.35777 0.35804 0.35935 Eigenvalues --- 0.45307 0.458641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A25 A6 A21 R9 1 0.28584 0.26724 -0.26396 -0.24045 -0.23577 R11 R4 D23 R7 D26 1 0.19939 -0.19283 0.18884 0.18659 0.16499 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00134 0.00205 -0.00091 -0.17481 2 R2 -0.00181 -0.00103 0.00046 0.00704 3 R3 0.65783 0.00869 -0.00046 0.00723 4 R4 -0.02978 -0.19283 0.00099 0.01140 5 R5 -0.00181 -0.00095 0.00224 0.01431 6 R6 -0.00134 -0.00222 -0.00040 0.01510 7 R7 -0.02926 0.18659 -0.00082 0.01559 8 R8 -0.00002 0.00046 0.00036 0.01786 9 R9 0.02912 -0.23577 0.00166 0.01950 10 R10 -0.00002 -0.00014 -0.00142 0.02071 11 R11 0.02949 0.19939 0.00246 0.02097 12 R12 0.00129 0.00316 0.00284 0.02312 13 R13 0.00177 0.00310 0.00014 0.02552 14 R14 -0.65921 0.00478 0.00439 0.03039 15 R15 0.00129 -0.00484 -0.00192 0.03688 16 R16 0.00176 0.00085 -0.00021 0.03841 17 A1 0.01697 -0.02030 0.00229 0.05941 18 A2 -0.00733 -0.00922 0.00476 0.06265 19 A3 0.01569 0.00157 -0.00030 0.06816 20 A4 0.01348 0.06552 -0.00083 0.06923 21 A5 0.00104 0.13654 0.00079 0.07173 22 A6 -0.07248 -0.26396 0.00307 0.07608 23 A7 0.01392 -0.07445 0.00263 0.08185 24 A8 -0.00849 -0.01202 0.00483 0.09668 25 A9 -0.07163 0.28584 0.00044 0.11360 26 A10 0.01741 0.02351 0.00510 0.12791 27 A11 0.00257 -0.13391 -0.00012 0.14896 28 A12 0.01505 0.00570 -0.00756 0.24961 29 A13 -0.01067 -0.06415 0.00208 0.31069 30 A14 -0.00031 -0.01233 0.00002 0.33652 31 A15 0.01082 0.07299 0.00149 0.35140 32 A16 -0.01095 0.04473 -0.00066 0.35283 33 A17 0.00003 0.00187 0.00127 0.35335 34 A18 0.01082 -0.04285 0.00042 0.35475 35 A19 -0.01699 0.00272 -0.00047 0.35534 36 A20 -0.00155 0.12943 0.00095 0.35624 37 A21 0.07221 -0.24045 -0.00034 0.35719 38 A22 -0.01766 -0.00399 0.00204 0.35777 39 A23 0.00941 -0.02240 -0.00037 0.35804 40 A24 -0.01405 0.04937 0.00075 0.35935 41 A25 0.07264 0.26724 -0.01550 0.45307 42 A26 -0.01556 0.00235 -0.00697 0.45864 43 A27 0.00009 -0.13475 0.000001000.00000 44 A28 0.00699 0.00687 0.000001000.00000 45 A29 -0.01379 -0.07693 0.000001000.00000 46 A30 -0.01723 0.02526 0.000001000.00000 47 D1 0.05211 -0.09847 0.000001000.00000 48 D2 0.00036 0.01559 0.000001000.00000 49 D3 -0.03643 0.05467 0.000001000.00000 50 D4 0.00040 -0.15336 0.000001000.00000 51 D5 -0.05135 -0.03930 0.000001000.00000 52 D6 -0.08814 -0.00023 0.000001000.00000 53 D7 0.08865 -0.04400 0.000001000.00000 54 D8 0.03690 0.07006 0.000001000.00000 55 D9 0.00012 0.10914 0.000001000.00000 56 D10 -0.00611 -0.05554 0.000001000.00000 57 D11 -0.00794 -0.05858 0.000001000.00000 58 D12 0.05869 0.14319 0.000001000.00000 59 D13 0.05686 0.14016 0.000001000.00000 60 D14 0.06281 0.13041 0.000001000.00000 61 D15 0.06098 0.12737 0.000001000.00000 62 D16 -0.06325 0.12626 0.000001000.00000 63 D17 -0.06155 0.13028 0.000001000.00000 64 D18 -0.05913 0.12684 0.000001000.00000 65 D19 -0.05743 0.13086 0.000001000.00000 66 D20 0.00515 -0.03784 0.000001000.00000 67 D21 0.00685 -0.03382 0.000001000.00000 68 D22 0.00789 -0.01308 0.000001000.00000 69 D23 -0.05645 0.18884 0.000001000.00000 70 D24 -0.05990 0.16311 0.000001000.00000 71 D25 0.00523 -0.03692 0.000001000.00000 72 D26 -0.05911 0.16499 0.000001000.00000 73 D27 -0.06256 0.13927 0.000001000.00000 74 D28 0.05941 0.16076 0.000001000.00000 75 D29 -0.00891 -0.02077 0.000001000.00000 76 D30 0.05627 0.16457 0.000001000.00000 77 D31 0.06192 0.14028 0.000001000.00000 78 D32 -0.00639 -0.04125 0.000001000.00000 79 D33 0.05879 0.14409 0.000001000.00000 80 D34 0.00002 0.08200 0.000001000.00000 81 D35 -0.03652 0.03191 0.000001000.00000 82 D36 -0.08781 -0.03256 0.000001000.00000 83 D37 0.03653 0.03021 0.000001000.00000 84 D38 -0.00001 -0.01988 0.000001000.00000 85 D39 -0.05130 -0.08435 0.000001000.00000 86 D40 0.08830 -0.00633 0.000001000.00000 87 D41 0.05176 -0.05642 0.000001000.00000 88 D42 0.00048 -0.12089 0.000001000.00000 RFO step: Lambda0=4.761469361D-06 Lambda=-3.79978593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03667191 RMS(Int)= 0.00116264 Iteration 2 RMS(Cart)= 0.00118395 RMS(Int)= 0.00041159 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00041159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03179 0.00012 0.00000 -0.00218 -0.00218 2.02962 R2 2.03398 0.00001 0.00000 -0.00008 -0.00008 2.03390 R3 5.87389 0.00653 0.00000 0.07123 0.07136 5.94526 R4 2.63158 -0.00715 0.00000 -0.00733 -0.00743 2.62415 R5 2.03524 -0.00010 0.00000 0.00011 0.00011 2.03535 R6 2.03422 -0.00085 0.00000 -0.00391 -0.00391 2.03031 R7 2.63836 -0.00520 0.00000 -0.01142 -0.01152 2.62684 R8 2.03341 -0.00039 0.00000 -0.00110 -0.00110 2.03231 R9 2.62529 -0.00005 0.00000 0.00218 0.00205 2.62734 R10 2.03370 0.00010 0.00000 -0.00083 -0.00083 2.03287 R11 2.63211 -0.00557 0.00000 -0.00570 -0.00583 2.62629 R12 2.03317 -0.00009 0.00000 -0.00256 -0.00256 2.03062 R13 2.03399 0.00039 0.00000 0.00150 0.00150 2.03550 R14 5.90143 0.00533 0.00000 0.05577 0.05584 5.95726 R15 2.03105 0.00045 0.00000 -0.00156 -0.00156 2.02949 R16 2.03362 -0.00004 0.00000 0.00051 0.00051 2.03414 A1 1.96152 0.00297 0.00000 0.02915 0.02894 1.99045 A2 1.72818 -0.00358 0.00000 -0.05199 -0.05222 1.67596 A3 2.07376 0.00055 0.00000 0.00044 0.00119 2.07494 A4 2.45781 -0.00023 0.00000 0.00837 0.00864 2.46644 A5 2.08897 -0.00512 0.00000 -0.02170 -0.02197 2.06699 A6 0.99184 0.00674 0.00000 0.03607 0.03609 1.02793 A7 2.47928 -0.00033 0.00000 -0.01292 -0.01308 2.46620 A8 1.70513 -0.00182 0.00000 -0.03385 -0.03387 1.67126 A9 1.01302 0.00412 0.00000 -0.00026 0.00002 1.01304 A10 1.96504 0.00165 0.00000 0.02211 0.02090 1.98594 A11 2.08122 -0.00310 0.00000 -0.00570 -0.00604 2.07518 A12 2.06516 0.00034 0.00000 0.02563 0.02488 2.09004 A13 2.06921 -0.00017 0.00000 -0.00757 -0.00744 2.06177 A14 2.08484 0.00068 0.00000 0.02571 0.02524 2.11007 A15 2.07401 -0.00042 0.00000 -0.01122 -0.01116 2.06285 A16 2.05612 0.00121 0.00000 0.01223 0.01220 2.06832 A17 2.11724 -0.00325 0.00000 -0.02423 -0.02422 2.09302 A18 2.05342 0.00160 0.00000 0.01351 0.01355 2.06697 A19 2.05092 0.00151 0.00000 0.04182 0.04095 2.09187 A20 2.08989 -0.00363 0.00000 -0.01352 -0.01407 2.07582 A21 1.00685 0.00421 0.00000 0.00578 0.00612 1.01297 A22 1.96001 0.00200 0.00000 0.02725 0.02507 1.98509 A23 1.72820 -0.00214 0.00000 -0.04544 -0.04540 1.68280 A24 2.46751 -0.00096 0.00000 -0.01533 -0.01575 2.45175 A25 0.99359 0.00580 0.00000 0.03103 0.03109 1.02469 A26 2.07041 0.00140 0.00000 0.00879 0.00943 2.07984 A27 2.09737 -0.00524 0.00000 -0.02910 -0.02939 2.06798 A28 1.72243 -0.00273 0.00000 -0.05295 -0.05316 1.66926 A29 2.44882 0.00020 0.00000 0.02619 0.02697 2.47579 A30 1.96565 0.00222 0.00000 0.02208 0.02206 1.98770 D1 -0.64487 -0.00113 0.00000 -0.01553 -0.01512 -0.65998 D2 3.13418 -0.00043 0.00000 0.03260 0.03276 -3.11624 D3 1.06273 -0.00122 0.00000 -0.01960 -0.01923 1.04350 D4 3.13158 0.00007 0.00000 0.01422 0.01432 -3.13728 D5 0.62744 0.00076 0.00000 0.06235 0.06220 0.68965 D6 -1.44400 -0.00002 0.00000 0.01015 0.01021 -1.43379 D7 1.42583 0.00070 0.00000 0.01286 0.01277 1.43860 D8 -1.07831 0.00139 0.00000 0.06099 0.06065 -1.01766 D9 3.13343 0.00060 0.00000 0.00878 0.00866 -3.14110 D10 -2.83492 0.00010 0.00000 -0.02001 -0.02020 -2.85513 D11 0.66946 0.00109 0.00000 -0.02776 -0.02794 0.64153 D12 -0.31306 -0.00168 0.00000 0.00382 0.00397 -0.30909 D13 -3.09186 -0.00069 0.00000 -0.00393 -0.00376 -3.09562 D14 2.02389 0.00097 0.00000 0.02755 0.02743 2.05132 D15 -0.75491 0.00196 0.00000 0.01980 0.01970 -0.73521 D16 -2.04946 -0.00030 0.00000 -0.00251 -0.00276 -2.05222 D17 0.73770 -0.00012 0.00000 0.01655 0.01626 0.75396 D18 0.31927 0.00096 0.00000 -0.01610 -0.01636 0.30291 D19 3.10643 0.00114 0.00000 0.00296 0.00266 3.10910 D20 2.82051 -0.00027 0.00000 0.06152 0.06187 2.88238 D21 -0.67552 -0.00010 0.00000 0.08058 0.08090 -0.59462 D22 0.71538 -0.00202 0.00000 -0.10284 -0.10358 0.61180 D23 -3.08572 -0.00143 0.00000 -0.00379 -0.00329 -3.08901 D24 -0.73488 -0.00065 0.00000 -0.01672 -0.01640 -0.75128 D25 -2.78162 -0.00179 0.00000 -0.08296 -0.08379 -2.86541 D26 -0.29953 -0.00120 0.00000 0.01609 0.01650 -0.28302 D27 2.05131 -0.00042 0.00000 0.00316 0.00339 2.05470 D28 0.75170 -0.00186 0.00000 -0.01568 -0.01565 0.73604 D29 -0.66847 -0.00089 0.00000 0.04262 0.04269 -0.62578 D30 3.07515 0.00129 0.00000 0.03186 0.03151 3.10666 D31 -2.02764 -0.00080 0.00000 -0.02318 -0.02312 -2.05076 D32 2.83538 0.00017 0.00000 0.03512 0.03522 2.87060 D33 0.29581 0.00235 0.00000 0.02436 0.02405 0.31986 D34 -3.13733 -0.00091 0.00000 0.00047 0.00063 -3.13670 D35 -1.06720 0.00152 0.00000 0.04033 0.04000 -1.02720 D36 1.41995 0.00127 0.00000 0.02570 0.02557 1.44552 D37 1.10495 -0.00346 0.00000 -0.07712 -0.07645 1.02850 D38 -3.10810 -0.00103 0.00000 -0.03726 -0.03708 3.13801 D39 -0.62095 -0.00128 0.00000 -0.05189 -0.05151 -0.67247 D40 -1.41721 -0.00159 0.00000 -0.00836 -0.00837 -1.42558 D41 0.65292 0.00085 0.00000 0.03150 0.03101 0.68392 D42 3.14007 0.00060 0.00000 0.01687 0.01657 -3.12655 Item Value Threshold Converged? Maximum Force 0.007151 0.000450 NO RMS Force 0.002398 0.000300 NO Maximum Displacement 0.122884 0.001800 NO RMS Displacement 0.037124 0.001200 NO Predicted change in Energy=-2.063069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906990 1.131319 1.411205 2 1 0 0.229346 0.325670 1.623956 3 1 0 1.463297 1.473885 2.266526 4 6 0 -0.644471 2.212547 -1.103119 5 1 0 -1.203585 1.869588 -1.957417 6 1 0 0.050475 3.000473 -1.327941 7 6 0 -1.233679 2.150465 0.154361 8 1 0 -2.092643 1.515856 0.281070 9 6 0 1.513210 1.186074 0.163077 10 1 0 2.375675 1.816836 0.038445 11 6 0 -0.535965 2.545984 1.290043 12 1 0 0.155174 3.366900 1.234412 13 1 0 -1.005193 2.438773 2.253659 14 6 0 0.804266 0.803302 -0.969331 15 1 0 0.108530 -0.011933 -0.900544 16 1 0 1.285550 0.885830 -1.928619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074027 0.000000 3 H 1.076291 1.803865 0.000000 4 C 3.146094 3.429402 4.042624 0.000000 5 H 4.043165 4.154902 5.011041 1.077059 0.000000 6 H 3.424949 3.987513 4.152918 1.074394 1.802168 7 C 2.683427 2.762251 3.491802 1.390064 2.130588 8 H 3.228447 2.934539 4.072899 2.120981 2.434414 9 C 1.388641 2.126680 2.123634 2.704161 3.513498 10 H 2.124015 3.056820 2.431953 3.252850 4.098457 11 C 2.024371 2.372129 2.469810 2.418714 3.383670 12 H 2.365229 3.066974 2.521894 2.726906 3.778352 13 H 2.464875 2.527018 2.650399 3.383675 4.253997 14 C 2.405224 2.698852 3.369685 2.025515 2.478860 15 H 2.699768 2.549837 3.751450 2.357193 2.525618 16 H 3.370163 3.748351 4.239887 2.483265 2.676640 6 7 8 9 10 6 H 0.000000 7 C 2.137471 0.000000 8 H 3.063651 1.075455 0.000000 9 C 2.766727 2.911277 3.622825 0.000000 10 H 2.945261 3.626594 4.485011 1.075751 0.000000 11 C 2.721086 1.390329 2.121895 2.705278 3.252045 12 H 2.590538 2.138957 3.063969 2.783528 2.960348 13 H 3.775950 2.131286 2.434221 3.504589 4.089529 14 C 2.350397 2.689006 3.234705 1.389772 2.124192 15 H 3.043128 2.755053 2.928397 2.130642 3.060399 16 H 2.521495 3.504943 4.085565 2.125363 2.434026 11 12 13 14 15 11 C 0.000000 12 H 1.074556 0.000000 13 H 1.077138 1.801870 0.000000 14 C 3.152448 3.442360 4.041853 0.000000 15 H 3.428846 3.997090 4.146726 1.073959 0.000000 16 H 4.053863 4.175910 5.015036 1.076419 1.802303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949681 -1.219924 0.259334 2 1 0 -0.764164 -1.286207 1.315139 3 1 0 -1.270322 -2.144616 -0.188479 4 6 0 0.958008 1.227698 -0.258140 5 1 0 1.280880 2.151602 0.191539 6 1 0 0.748786 1.307113 -1.308968 7 6 0 1.426339 0.027191 0.263134 8 1 0 1.855020 0.035563 1.249422 9 6 0 -1.436504 -0.028796 -0.262723 10 1 0 -1.870155 -0.038951 -1.247143 11 6 0 1.006630 -1.190526 -0.260339 12 1 0 0.815485 -1.282561 -1.313744 13 1 0 1.351244 -2.101807 0.199046 14 6 0 -1.000747 1.184755 0.255809 15 1 0 -0.802915 1.263328 1.308461 16 1 0 -1.368131 2.094143 -0.187725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6065348 3.9871311 2.4493203 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 231.3480762357 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) = -231.618547844 A.U. after 14 cycles Convg = 0.7498D-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 0.000024435 -0.002285152 0.003356178 2 1 0.001232063 -0.000704057 0.000346213 3 1 -0.001166755 -0.000088218 0.000786757 4 6 0.003480873 0.001861243 -0.000256212 5 1 0.001086749 -0.000536912 0.000642090 6 1 -0.003316962 0.002384510 0.000891970 7 6 0.003397984 0.001887956 -0.000911359 8 1 0.000128363 -0.000445887 0.000133337 9 6 -0.006184624 0.002496717 -0.001646344 10 1 -0.000276885 0.000165024 -0.000026847 11 6 0.003513667 -0.000672220 0.000275951 12 1 -0.002515197 0.001091966 -0.001380036 13 1 0.000274325 0.000192937 -0.000851565 14 6 -0.000314437 -0.004284271 -0.001063766 15 1 0.002309225 -0.001730784 0.000333108 16 1 -0.001672824 0.000667146 -0.000629475 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184624 RMS 0.001903347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004600682 RMS 0.001656595 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17550 -0.00839 0.00762 0.00860 0.01418 Eigenvalues --- 0.01547 0.01610 0.01805 0.01919 0.02072 Eigenvalues --- 0.02082 0.02341 0.02583 0.03225 0.03827 Eigenvalues --- 0.04504 0.05976 0.06801 0.06867 0.07134 Eigenvalues --- 0.07398 0.08072 0.08576 0.11143 0.11308 Eigenvalues --- 0.13058 0.14893 0.24993 0.31125 0.33627 Eigenvalues --- 0.35145 0.35283 0.35336 0.35476 0.35535 Eigenvalues --- 0.35631 0.35717 0.35778 0.35804 0.35978 Eigenvalues --- 0.45333 0.461021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A6 A25 A21 R9 1 0.28382 -0.26805 0.26345 -0.24042 -0.23714 R11 R4 D23 R7 D28 1 0.19994 -0.19254 0.18727 0.18562 0.16674 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00133 0.00213 -0.00118 -0.17550 2 R2 -0.00180 -0.00110 -0.00360 -0.00839 3 R3 0.65775 0.00961 0.00012 0.00762 4 R4 -0.02976 -0.19254 -0.00114 0.00860 5 R5 -0.00180 -0.00159 -0.00040 0.01418 6 R6 -0.00133 -0.00250 -0.00030 0.01547 7 R7 -0.03037 0.18562 -0.00079 0.01610 8 R8 -0.00001 0.00054 -0.00026 0.01805 9 R9 0.03042 -0.23714 -0.00002 0.01919 10 R10 -0.00001 -0.00023 0.00091 0.02072 11 R11 0.02965 0.19994 0.00014 0.02082 12 R12 0.00130 0.00292 -0.00065 0.02341 13 R13 0.00178 0.00249 0.00018 0.02583 14 R14 -0.65846 0.00540 0.00046 0.03225 15 R15 0.00130 -0.00478 0.00011 0.03827 16 R16 0.00178 0.00071 0.00319 0.04504 17 A1 0.01716 -0.02068 0.00016 0.05976 18 A2 -0.00581 -0.00227 -0.00033 0.06801 19 A3 0.01385 -0.00603 -0.00009 0.06867 20 A4 0.01330 0.06097 0.00066 0.07134 21 A5 0.00248 0.14053 0.00185 0.07398 22 A6 -0.07414 -0.26805 0.00149 0.08072 23 A7 0.01300 -0.07541 0.00254 0.08576 24 A8 -0.00394 -0.01593 -0.00980 0.11143 25 A9 -0.07458 0.28382 -0.00037 0.11308 26 A10 0.01646 0.02369 -0.00728 0.13058 27 A11 0.00263 -0.12799 -0.00076 0.14893 28 A12 0.01236 0.01222 0.00033 0.24993 29 A13 -0.01009 -0.06198 -0.00074 0.31125 30 A14 -0.00042 -0.01642 0.00013 0.33627 31 A15 0.01044 0.07484 -0.00098 0.35145 32 A16 -0.01132 0.04415 0.00029 0.35283 33 A17 0.00043 0.00312 -0.00024 0.35336 34 A18 0.01087 -0.04310 -0.00021 0.35476 35 A19 -0.01313 -0.01411 0.00004 0.35535 36 A20 -0.00133 0.12673 -0.00059 0.35631 37 A21 0.07465 -0.24042 0.00021 0.35717 38 A22 -0.01668 -0.00868 -0.00027 0.35778 39 A23 0.00406 -0.01039 -0.00007 0.35804 40 A24 -0.01326 0.04781 -0.00190 0.35978 41 A25 0.07378 0.26345 0.00355 0.45333 42 A26 -0.01322 0.00866 0.00568 0.46102 43 A27 -0.00306 -0.13726 0.000001000.00000 44 A28 0.00527 0.00752 0.000001000.00000 45 A29 -0.01292 -0.07451 0.000001000.00000 46 A30 -0.01691 0.02307 0.000001000.00000 47 D1 0.05189 -0.09891 0.000001000.00000 48 D2 -0.00004 0.00655 0.000001000.00000 49 D3 -0.03748 0.05669 0.000001000.00000 50 D4 0.00007 -0.15241 0.000001000.00000 51 D5 -0.05185 -0.04694 0.000001000.00000 52 D6 -0.08929 0.00319 0.000001000.00000 53 D7 0.08910 -0.04312 0.000001000.00000 54 D8 0.03717 0.06235 0.000001000.00000 55 D9 -0.00027 0.11248 0.000001000.00000 56 D10 -0.00632 -0.05413 0.000001000.00000 57 D11 -0.00844 -0.05844 0.000001000.00000 58 D12 0.05902 0.14189 0.000001000.00000 59 D13 0.05690 0.13757 0.000001000.00000 60 D14 0.06203 0.12707 0.000001000.00000 61 D15 0.05991 0.12276 0.000001000.00000 62 D16 -0.06176 0.13072 0.000001000.00000 63 D17 -0.06003 0.13292 0.000001000.00000 64 D18 -0.05890 0.12800 0.000001000.00000 65 D19 -0.05717 0.13020 0.000001000.00000 66 D20 0.00742 -0.04415 0.000001000.00000 67 D21 0.00915 -0.04194 0.000001000.00000 68 D22 0.00961 -0.01441 0.000001000.00000 69 D23 -0.05665 0.18727 0.000001000.00000 70 D24 -0.05956 0.16186 0.000001000.00000 71 D25 0.00751 -0.03776 0.000001000.00000 72 D26 -0.05875 0.16392 0.000001000.00000 73 D27 -0.06166 0.13851 0.000001000.00000 74 D28 0.05957 0.16674 0.000001000.00000 75 D29 -0.00900 -0.02138 0.000001000.00000 76 D30 0.05659 0.16221 0.000001000.00000 77 D31 0.06191 0.14490 0.000001000.00000 78 D32 -0.00666 -0.04321 0.000001000.00000 79 D33 0.05893 0.14037 0.000001000.00000 80 D34 0.00030 0.08574 0.000001000.00000 81 D35 -0.03724 0.02583 0.000001000.00000 82 D36 -0.08918 -0.03434 0.000001000.00000 83 D37 0.03735 0.03614 0.000001000.00000 84 D38 -0.00019 -0.02377 0.000001000.00000 85 D39 -0.05213 -0.08394 0.000001000.00000 86 D40 0.08900 -0.00185 0.000001000.00000 87 D41 0.05145 -0.06175 0.000001000.00000 88 D42 -0.00049 -0.12192 0.000001000.00000 RFO step: Lambda0=7.948401136D-06 Lambda=-9.96606099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.07812144 RMS(Int)= 0.00459860 Iteration 2 RMS(Cart)= 0.00489311 RMS(Int)= 0.00187183 Iteration 3 RMS(Cart)= 0.00002476 RMS(Int)= 0.00187177 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00187177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 -0.00018 0.00000 -0.00093 -0.00093 2.02868 R2 2.03390 -0.00001 0.00000 -0.00390 -0.00390 2.02999 R3 5.94526 -0.00117 0.00000 0.06414 0.06554 6.01079 R4 2.62415 0.00357 0.00000 -0.01496 -0.01666 2.60749 R5 2.03535 -0.00090 0.00000 -0.00703 -0.00703 2.02832 R6 2.03031 -0.00058 0.00000 -0.00802 -0.00802 2.02229 R7 2.62684 -0.00098 0.00000 -0.03488 -0.03658 2.59026 R8 2.03231 0.00018 0.00000 -0.00163 -0.00163 2.03069 R9 2.62734 -0.00101 0.00000 -0.01791 -0.01916 2.60818 R10 2.03287 -0.00012 0.00000 -0.00108 -0.00108 2.03179 R11 2.62629 0.00218 0.00000 -0.01305 -0.01430 2.61199 R12 2.03062 -0.00071 0.00000 -0.00677 -0.00677 2.02385 R13 2.03550 -0.00090 0.00000 -0.00614 -0.00614 2.02936 R14 5.95726 -0.00166 0.00000 0.16489 0.16603 6.12330 R15 2.02949 -0.00016 0.00000 -0.00031 -0.00031 2.02918 R16 2.03414 -0.00014 0.00000 -0.00284 -0.00284 2.03130 A1 1.99045 -0.00113 0.00000 0.02128 0.01966 2.01011 A2 1.67596 0.00303 0.00000 0.04066 0.04113 1.71709 A3 2.07494 -0.00097 0.00000 -0.01211 -0.01223 2.06272 A4 2.46644 -0.00175 0.00000 -0.08368 -0.08169 2.38476 A5 2.06699 0.00252 0.00000 0.03991 0.03851 2.10550 A6 1.02793 -0.00277 0.00000 -0.05616 -0.05849 0.96945 A7 2.46620 -0.00143 0.00000 -0.09353 -0.09205 2.37415 A8 1.67126 0.00236 0.00000 0.02007 0.01933 1.69060 A9 1.01304 -0.00177 0.00000 -0.02872 -0.03037 0.98267 A10 1.98594 -0.00027 0.00000 0.02785 0.02421 2.01015 A11 2.07518 0.00123 0.00000 0.01454 0.01266 2.08784 A12 2.09004 -0.00119 0.00000 0.01906 0.01812 2.10815 A13 2.06177 0.00134 0.00000 0.01421 0.01334 2.07511 A14 2.11007 -0.00202 0.00000 -0.00504 -0.00446 2.10561 A15 2.06285 0.00084 0.00000 0.00375 0.00288 2.06574 A16 2.06832 -0.00012 0.00000 0.00536 0.00615 2.07447 A17 2.09302 0.00057 0.00000 0.02210 0.01522 2.10824 A18 2.06697 0.00022 0.00000 0.00469 0.00580 2.07277 A19 2.09187 -0.00158 0.00000 0.03715 0.03319 2.12506 A20 2.07582 0.00115 0.00000 0.01456 0.01084 2.08666 A21 1.01297 -0.00106 0.00000 -0.02915 -0.02915 0.98382 A22 1.98509 -0.00001 0.00000 0.04110 0.03293 2.01802 A23 1.68280 0.00176 0.00000 -0.03049 -0.03149 1.65131 A24 2.45175 -0.00122 0.00000 -0.07891 -0.07842 2.37334 A25 1.02469 -0.00312 0.00000 -0.08295 -0.08629 0.93840 A26 2.07984 -0.00104 0.00000 0.00243 0.00270 2.08255 A27 2.06798 0.00243 0.00000 0.01755 0.01462 2.08260 A28 1.66926 0.00321 0.00000 0.05983 0.06001 1.72927 A29 2.47579 -0.00190 0.00000 -0.06646 -0.06496 2.41082 A30 1.98770 -0.00094 0.00000 0.01810 0.01817 2.00587 D1 -0.65998 0.00116 0.00000 0.02514 0.02659 -0.63339 D2 -3.11624 -0.00076 0.00000 0.07607 0.07625 -3.03999 D3 1.04350 0.00179 0.00000 0.05885 0.05916 1.10266 D4 -3.13728 0.00039 0.00000 0.03437 0.03501 -3.10227 D5 0.68965 -0.00153 0.00000 0.08530 0.08467 0.77431 D6 -1.43379 0.00102 0.00000 0.06809 0.06758 -1.36622 D7 1.43860 -0.00129 0.00000 -0.00228 -0.00294 1.43566 D8 -1.01766 -0.00321 0.00000 0.04865 0.04672 -0.97094 D9 -3.14110 -0.00066 0.00000 0.03143 0.02963 -3.11147 D10 -2.85513 0.00044 0.00000 -0.06663 -0.06755 -2.92267 D11 0.64153 -0.00168 0.00000 -0.16778 -0.16884 0.47269 D12 -0.30909 0.00082 0.00000 0.02794 0.02925 -0.27984 D13 -3.09562 -0.00131 0.00000 -0.07321 -0.07204 3.11552 D14 2.05132 -0.00247 0.00000 -0.09212 -0.09372 1.95760 D15 -0.73521 -0.00460 0.00000 -0.19327 -0.19502 -0.93022 D16 -2.05222 0.00164 0.00000 0.08090 0.08019 -1.97203 D17 0.75396 0.00236 0.00000 0.12495 0.12311 0.87707 D18 0.30291 -0.00074 0.00000 -0.03964 -0.04061 0.26230 D19 3.10910 -0.00002 0.00000 0.00441 0.00231 3.11141 D20 2.88238 -0.00126 0.00000 0.08864 0.09017 2.97255 D21 -0.59462 -0.00054 0.00000 0.13269 0.13309 -0.46153 D22 0.61180 -0.00006 0.00000 -0.21303 -0.21419 0.39761 D23 -3.08901 -0.00092 0.00000 -0.01818 -0.01548 -3.10449 D24 -0.75128 -0.00292 0.00000 -0.12183 -0.11916 -0.87044 D25 -2.86541 0.00075 0.00000 -0.16700 -0.16953 -3.03494 D26 -0.28302 -0.00011 0.00000 0.02785 0.02917 -0.25385 D27 2.05470 -0.00211 0.00000 -0.07580 -0.07450 1.98020 D28 0.73604 0.00399 0.00000 0.18034 0.17944 0.91548 D29 -0.62578 0.00103 0.00000 0.15858 0.15876 -0.46702 D30 3.10666 0.00050 0.00000 0.08370 0.08358 -3.09294 D31 -2.05076 0.00193 0.00000 0.07914 0.07817 -1.97258 D32 2.87060 -0.00103 0.00000 0.05737 0.05750 2.92810 D33 0.31986 -0.00155 0.00000 -0.01751 -0.01768 0.30218 D34 -3.13670 -0.00020 0.00000 -0.03054 -0.02749 3.11899 D35 -1.02720 -0.00276 0.00000 -0.04589 -0.04525 -1.07245 D36 1.44552 -0.00138 0.00000 0.01023 0.01041 1.45593 D37 1.02850 0.00260 0.00000 -0.10272 -0.09966 0.92884 D38 3.13801 0.00005 0.00000 -0.11807 -0.11742 3.02058 D39 -0.67247 0.00142 0.00000 -0.06195 -0.06176 -0.73422 D40 -1.42558 0.00103 0.00000 -0.00361 -0.00287 -1.42845 D41 0.68392 -0.00152 0.00000 -0.01895 -0.02063 0.66330 D42 -3.12655 -0.00015 0.00000 0.03716 0.03504 -3.09151 Item Value Threshold Converged? Maximum Force 0.004601 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.285605 0.001800 NO RMS Displacement 0.077603 0.001200 NO Predicted change in Energy=-5.103420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888625 1.065393 1.407546 2 1 0 0.259878 0.211812 1.576513 3 1 0 1.388469 1.444446 2.279575 4 6 0 -0.654451 2.290908 -1.089323 5 1 0 -1.176488 1.900858 -1.942196 6 1 0 0.046186 3.071295 -1.302221 7 6 0 -1.206627 2.165050 0.158915 8 1 0 -2.018975 1.475952 0.300275 9 6 0 1.439944 1.230706 0.153500 10 1 0 2.224539 1.954128 0.022816 11 6 0 -0.537381 2.627156 1.274037 12 1 0 0.214871 3.386379 1.205613 13 1 0 -0.970480 2.488843 2.246939 14 6 0 0.814954 0.717608 -0.967486 15 1 0 0.176299 -0.139790 -0.867344 16 1 0 1.287611 0.820826 -1.927375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073532 0.000000 3 H 1.074225 1.813118 0.000000 4 C 3.180774 3.502187 4.029825 0.000000 5 H 4.022868 4.159007 4.960914 1.073338 0.000000 6 H 3.475080 4.063177 4.156635 1.070150 1.809537 7 C 2.675520 2.824068 3.427971 1.370706 2.117870 8 H 3.138271 2.901724 3.940722 2.111176 2.432901 9 C 1.379823 2.110845 2.137412 2.656149 3.418591 10 H 2.119432 3.051152 2.460031 3.104651 3.928243 11 C 2.119061 2.561444 2.473621 2.390028 3.358589 12 H 2.425222 3.196477 2.510344 2.687472 3.748514 13 H 2.487381 2.673597 2.580013 3.357036 4.235211 14 C 2.401491 2.652522 3.376480 2.156217 2.513163 15 H 2.671141 2.470434 3.725890 2.578316 2.673871 16 H 3.367595 3.701940 4.254115 2.575865 2.690442 6 7 8 9 10 6 H 0.000000 7 C 2.127378 0.000000 8 H 3.062353 1.074593 0.000000 9 C 2.729368 2.806665 3.470708 0.000000 10 H 2.783703 3.440336 4.279375 1.075178 0.000000 11 C 2.678603 1.380192 2.113908 2.667487 3.105917 12 H 2.533172 2.146596 3.075620 2.693450 2.736625 13 H 3.737565 2.126135 2.432034 3.431550 3.929477 14 C 2.498578 2.729590 3.195851 1.382205 2.120521 15 H 3.243010 2.877148 2.965331 2.125366 3.061399 16 H 2.645102 3.518631 4.040437 2.126322 2.442427 11 12 13 14 15 11 C 0.000000 12 H 1.070974 0.000000 13 H 1.073891 1.815210 0.000000 14 C 3.240310 3.493537 4.081370 0.000000 15 H 3.570832 4.090539 4.233624 1.073797 0.000000 16 H 4.103957 4.189087 5.030522 1.074916 1.811481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782771 -1.354437 0.265602 2 1 0 -0.731525 -1.363037 1.337876 3 1 0 -0.847378 -2.322039 -0.196494 4 6 0 0.801617 1.354529 -0.252605 5 1 0 0.880780 2.308217 0.233469 6 1 0 0.644229 1.394413 -1.310366 7 6 0 1.359155 0.247460 0.332533 8 1 0 1.648519 0.296659 1.366263 9 6 0 -1.318112 -0.242944 -0.352382 10 1 0 -1.563973 -0.298288 -1.397607 11 6 0 1.239339 -0.995072 -0.256268 12 1 0 1.049012 -1.106202 -1.304319 13 1 0 1.653329 -1.855938 0.234409 14 6 0 -1.263930 0.998326 0.253264 15 1 0 -1.216774 1.059234 1.324294 16 1 0 -1.728006 1.839809 -0.228383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841766 3.9191754 2.4640877 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 231.0123019659 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) = -231.612108908 A.U. after 14 cycles Convg = 0.6959D-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 -0.000748016 0.011701467 0.000805687 2 1 -0.003660103 0.002618943 0.001832277 3 1 0.002113736 -0.001672137 -0.000289293 4 6 -0.000707679 -0.016231452 -0.009861766 5 1 -0.001221893 0.002179514 -0.001756777 6 1 0.000703114 0.001604324 0.000173887 7 6 -0.007707249 0.012416921 0.001549412 8 1 -0.001598969 0.001741189 -0.000143629 9 6 0.012062593 -0.016676700 -0.001867937 10 1 0.000334307 -0.000203765 -0.000323355 11 6 0.005275899 -0.023075751 0.008502756 12 1 -0.004049065 0.004681468 -0.001862074 13 1 -0.001275231 0.003918708 0.000659426 14 6 0.006311797 0.012545444 0.003851777 15 1 -0.003600986 0.002843601 -0.000402442 16 1 -0.002232253 0.001608226 -0.000867948 ------------------------------------------------------------------- Cartesian Forces: Max 0.023075751 RMS 0.006653809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010692960 RMS 0.003628912 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 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17568 0.00294 0.00783 0.01260 0.01414 Eigenvalues --- 0.01620 0.01668 0.01992 0.02025 0.02089 Eigenvalues --- 0.02342 0.02609 0.02942 0.03352 0.04003 Eigenvalues --- 0.04762 0.06023 0.06900 0.06954 0.07176 Eigenvalues --- 0.07448 0.08111 0.08591 0.11254 0.12127 Eigenvalues --- 0.15050 0.15206 0.25918 0.31175 0.33916 Eigenvalues --- 0.35155 0.35293 0.35342 0.35482 0.35547 Eigenvalues --- 0.35639 0.35751 0.35805 0.35820 0.36017 Eigenvalues --- 0.45370 0.465231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A6 A25 R9 A21 1 0.27893 -0.26337 0.25794 -0.24158 -0.23811 R11 R4 R7 D23 D28 1 0.19470 -0.18980 0.18863 0.18821 0.17833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00143 0.00203 -0.00169 -0.17568 2 R2 -0.00189 -0.00102 -0.00114 0.00294 3 R3 0.65053 0.01263 -0.00046 0.00783 4 R4 -0.03161 -0.18980 0.00052 0.01260 5 R5 -0.00190 -0.00177 -0.00361 0.01414 6 R6 -0.00145 -0.00244 0.00413 0.01620 7 R7 -0.02985 0.18863 0.00122 0.01668 8 R8 -0.00011 0.00082 0.00273 0.01992 9 R9 0.02947 -0.24158 0.00140 0.02025 10 R10 -0.00010 -0.00011 -0.00005 0.02089 11 R11 0.03235 0.19470 -0.00181 0.02342 12 R12 0.00117 0.00283 0.00211 0.02609 13 R13 0.00166 0.00230 0.01012 0.02942 14 R14 -0.65732 0.00130 -0.00052 0.03352 15 R15 0.00119 -0.00485 -0.00450 0.04003 16 R16 0.00166 0.00066 -0.00528 0.04762 17 A1 0.01691 -0.02210 0.00106 0.06023 18 A2 -0.01180 -0.01626 0.00202 0.06900 19 A3 0.01121 -0.00831 0.00257 0.06954 20 A4 0.02176 0.08034 0.00004 0.07176 21 A5 -0.00123 0.12254 -0.00036 0.07448 22 A6 -0.07621 -0.26337 0.00124 0.08111 23 A7 0.02066 -0.08263 0.00214 0.08591 24 A8 -0.00792 -0.01951 -0.00037 0.11254 25 A9 -0.07476 0.27893 0.00746 0.12127 26 A10 0.01694 0.02250 -0.00454 0.15050 27 A11 -0.00380 -0.10725 0.02342 0.15206 28 A12 0.00993 0.01908 0.01122 0.25918 29 A13 -0.00655 -0.06441 0.00194 0.31175 30 A14 0.00059 -0.01568 -0.00588 0.33916 31 A15 0.00570 0.07497 0.00100 0.35155 32 A16 -0.00477 0.04838 0.00057 0.35293 33 A17 0.00045 -0.00156 -0.00030 0.35342 34 A18 0.00413 -0.04505 0.00066 0.35482 35 A19 -0.00739 -0.03456 0.00104 0.35547 36 A20 0.00592 0.11141 0.00109 0.35639 37 A21 0.07219 -0.23811 -0.00165 0.35751 38 A22 -0.01719 -0.01475 0.00003 0.35805 39 A23 0.00538 -0.00280 -0.00314 0.35820 40 A24 -0.01993 0.05726 0.00148 0.36017 41 A25 0.07326 0.25794 0.00033 0.45370 42 A26 -0.01142 0.01164 -0.01133 0.46523 43 A27 -0.00037 -0.12624 0.000001000.00000 44 A28 0.01120 0.01510 0.000001000.00000 45 A29 -0.01865 -0.08393 0.000001000.00000 46 A30 -0.01576 0.02593 0.000001000.00000 47 D1 0.04774 -0.10035 0.000001000.00000 48 D2 0.00047 -0.00207 0.000001000.00000 49 D3 -0.03870 0.03969 0.000001000.00000 50 D4 -0.00025 -0.14822 0.000001000.00000 51 D5 -0.04752 -0.04994 0.000001000.00000 52 D6 -0.08669 -0.00818 0.000001000.00000 53 D7 0.08547 -0.04504 0.000001000.00000 54 D8 0.03820 0.05324 0.000001000.00000 55 D9 -0.00098 0.09500 0.000001000.00000 56 D10 -0.00298 -0.04814 0.000001000.00000 57 D11 -0.00274 -0.04970 0.000001000.00000 58 D12 0.06141 0.14878 0.000001000.00000 59 D13 0.06166 0.14722 0.000001000.00000 60 D14 0.07241 0.14154 0.000001000.00000 61 D15 0.07266 0.13997 0.000001000.00000 62 D16 -0.07242 0.13665 0.000001000.00000 63 D17 -0.07248 0.12913 0.000001000.00000 64 D18 -0.06070 0.13498 0.000001000.00000 65 D19 -0.06076 0.12746 0.000001000.00000 66 D20 0.00466 -0.03451 0.000001000.00000 67 D21 0.00459 -0.04203 0.000001000.00000 68 D22 0.00729 -0.01161 0.000001000.00000 69 D23 -0.05683 0.18821 0.000001000.00000 70 D24 -0.06904 0.16564 0.000001000.00000 71 D25 0.00522 -0.04184 0.000001000.00000 72 D26 -0.05890 0.15797 0.000001000.00000 73 D27 -0.07110 0.13540 0.000001000.00000 74 D28 0.07173 0.17833 0.000001000.00000 75 D29 -0.00614 -0.01683 0.000001000.00000 76 D30 0.05708 0.16456 0.000001000.00000 77 D31 0.07324 0.16345 0.000001000.00000 78 D32 -0.00463 -0.03170 0.000001000.00000 79 D33 0.05860 0.14969 0.000001000.00000 80 D34 0.00025 0.08106 0.000001000.00000 81 D35 -0.03991 0.02344 0.000001000.00000 82 D36 -0.08807 -0.03824 0.000001000.00000 83 D37 0.04071 0.03309 0.000001000.00000 84 D38 0.00056 -0.02453 0.000001000.00000 85 D39 -0.04761 -0.08621 0.000001000.00000 86 D40 0.08701 -0.00132 0.000001000.00000 87 D41 0.04686 -0.05894 0.000001000.00000 88 D42 -0.00131 -0.12062 0.000001000.00000 RFO step: Lambda0=1.628253468D-05 Lambda=-1.03842576D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04897175 RMS(Int)= 0.00182187 Iteration 2 RMS(Cart)= 0.00185840 RMS(Int)= 0.00088527 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00088527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02868 0.00035 0.00000 0.00073 0.00073 2.02941 R2 2.02999 0.00016 0.00000 0.00163 0.00163 2.03162 R3 6.01079 0.00543 0.00000 -0.00684 -0.00610 6.00469 R4 2.60749 -0.00074 0.00000 0.01339 0.01262 2.62010 R5 2.02832 0.00120 0.00000 0.00341 0.00341 2.03173 R6 2.02229 0.00160 0.00000 0.00591 0.00591 2.02820 R7 2.59026 0.00635 0.00000 0.03018 0.02941 2.61967 R8 2.03069 0.00007 0.00000 0.00233 0.00233 2.03301 R9 2.60818 0.00255 0.00000 0.01160 0.01100 2.61918 R10 2.03179 0.00015 0.00000 0.00123 0.00123 2.03302 R11 2.61199 -0.00701 0.00000 0.00687 0.00627 2.61826 R12 2.02385 0.00059 0.00000 0.00415 0.00415 2.02800 R13 2.02936 0.00061 0.00000 0.00213 0.00213 2.03149 R14 6.12330 0.00029 0.00000 -0.10266 -0.10220 6.02110 R15 2.02918 -0.00017 0.00000 0.00006 0.00006 2.02924 R16 2.03130 -0.00005 0.00000 0.00069 0.00069 2.03199 A1 2.01011 0.00000 0.00000 -0.01244 -0.01260 1.99751 A2 1.71709 -0.00542 0.00000 -0.03484 -0.03440 1.68269 A3 2.06272 0.00159 0.00000 0.01060 0.01089 2.07361 A4 2.38476 0.00490 0.00000 0.05189 0.05247 2.43722 A5 2.10550 -0.00193 0.00000 -0.01306 -0.01337 2.09213 A6 0.96945 0.00303 0.00000 0.02697 0.02582 0.99527 A7 2.37415 0.00483 0.00000 0.05533 0.05574 2.42988 A8 1.69060 -0.00318 0.00000 -0.00685 -0.00710 1.68350 A9 0.98267 0.00019 0.00000 0.02204 0.02151 1.00419 A10 2.01015 -0.00053 0.00000 -0.01150 -0.01337 1.99677 A11 2.08784 0.00023 0.00000 -0.00624 -0.00726 2.08058 A12 2.10815 -0.00027 0.00000 -0.01728 -0.01810 2.09005 A13 2.07511 -0.00472 0.00000 -0.01487 -0.01486 2.06025 A14 2.10561 0.00835 0.00000 0.01088 0.01021 2.11582 A15 2.06574 -0.00436 0.00000 -0.00523 -0.00525 2.06049 A16 2.07447 -0.00280 0.00000 -0.01060 -0.01054 2.06393 A17 2.10824 0.00470 0.00000 0.00538 0.00301 2.11125 A18 2.07277 -0.00316 0.00000 -0.00940 -0.00909 2.06368 A19 2.12506 -0.00148 0.00000 -0.03343 -0.03587 2.08920 A20 2.08666 0.00037 0.00000 0.00061 -0.00157 2.08509 A21 0.98382 0.00151 0.00000 0.02012 0.02002 1.00383 A22 2.01802 -0.00066 0.00000 -0.01330 -0.01814 1.99988 A23 1.65131 -0.00239 0.00000 0.01839 0.01807 1.66938 A24 2.37334 0.00547 0.00000 0.06139 0.06114 2.43447 A25 0.93840 0.00417 0.00000 0.05464 0.05357 0.99197 A26 2.08255 -0.00016 0.00000 -0.00394 -0.00382 2.07873 A27 2.08260 -0.00119 0.00000 0.00232 0.00219 2.08479 A28 1.72927 -0.00647 0.00000 -0.03510 -0.03532 1.69395 A29 2.41082 0.00311 0.00000 0.01830 0.01808 2.42890 A30 2.00587 0.00169 0.00000 -0.00684 -0.00700 1.99887 D1 -0.63339 -0.00241 0.00000 -0.02349 -0.02302 -0.65641 D2 -3.03999 -0.00243 0.00000 -0.06284 -0.06281 -3.10281 D3 1.10266 -0.00431 0.00000 -0.04013 -0.03981 1.06285 D4 -3.10227 0.00015 0.00000 -0.01246 -0.01226 -3.11453 D5 0.77431 0.00013 0.00000 -0.05181 -0.05206 0.72226 D6 -1.36622 -0.00175 0.00000 -0.02910 -0.02906 -1.39527 D7 1.43566 0.00273 0.00000 0.00843 0.00827 1.44393 D8 -0.97094 0.00271 0.00000 -0.03092 -0.03152 -1.00246 D9 -3.11147 0.00083 0.00000 -0.00822 -0.00852 -3.11999 D10 -2.92267 -0.00218 0.00000 0.01347 0.01306 -2.90961 D11 0.47269 0.00395 0.00000 0.08063 0.08025 0.55293 D12 -0.27984 -0.00291 0.00000 -0.02287 -0.02261 -0.30245 D13 3.11552 0.00322 0.00000 0.04430 0.04458 -3.12309 D14 1.95760 0.00456 0.00000 0.05212 0.05155 2.00915 D15 -0.93022 0.01069 0.00000 0.11928 0.11873 -0.81149 D16 -1.97203 -0.00381 0.00000 -0.04468 -0.04496 -2.01699 D17 0.87707 -0.00744 0.00000 -0.08144 -0.08206 0.79501 D18 0.26230 0.00201 0.00000 0.02966 0.02917 0.29147 D19 3.11141 -0.00161 0.00000 -0.00710 -0.00793 3.10348 D20 2.97255 0.00035 0.00000 -0.06615 -0.06547 2.90708 D21 -0.46153 -0.00327 0.00000 -0.10290 -0.10257 -0.56410 D22 0.39761 0.00667 0.00000 0.15451 0.15341 0.55102 D23 -3.10449 0.00076 0.00000 0.00188 0.00329 -3.10120 D24 -0.87044 0.00758 0.00000 0.08041 0.08157 -0.78887 D25 -3.03494 0.00299 0.00000 0.11635 0.11473 -2.92021 D26 -0.25385 -0.00292 0.00000 -0.03628 -0.03539 -0.28924 D27 1.98020 0.00390 0.00000 0.04224 0.04289 2.02309 D28 0.91548 -0.01037 0.00000 -0.10018 -0.10110 0.81438 D29 -0.46702 -0.00423 0.00000 -0.09225 -0.09231 -0.55933 D30 -3.09294 -0.00545 0.00000 -0.07225 -0.07224 3.11801 D31 -1.97258 -0.00429 0.00000 -0.03290 -0.03372 -2.00631 D32 2.92810 0.00185 0.00000 -0.02497 -0.02493 2.90317 D33 0.30218 0.00063 0.00000 -0.00497 -0.00486 0.29732 D34 3.11899 -0.00044 0.00000 0.01207 0.01276 3.13175 D35 -1.07245 0.00325 0.00000 0.02062 0.02069 -1.05176 D36 1.45593 -0.00094 0.00000 -0.03764 -0.03753 1.41840 D37 0.92884 0.00017 0.00000 0.07564 0.07671 1.00555 D38 3.02058 0.00386 0.00000 0.08419 0.08463 3.10522 D39 -0.73422 -0.00033 0.00000 0.02593 0.02642 -0.70781 D40 -1.42845 -0.00122 0.00000 0.00105 0.00100 -1.42745 D41 0.66330 0.00247 0.00000 0.00960 0.00892 0.67222 D42 -3.09151 -0.00172 0.00000 -0.04866 -0.04929 -3.14080 Item Value Threshold Converged? Maximum Force 0.010693 0.000450 NO RMS Force 0.003629 0.000300 NO Maximum Displacement 0.167071 0.001800 NO RMS Displacement 0.049068 0.001200 NO Predicted change in Energy=-6.138136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911340 1.094452 1.419633 2 1 0 0.239712 0.279715 1.615650 3 1 0 1.444450 1.449250 2.283187 4 6 0 -0.644729 2.237715 -1.103935 5 1 0 -1.192610 1.875713 -1.955238 6 1 0 0.047798 3.027237 -1.325260 7 6 0 -1.221740 2.161383 0.154228 8 1 0 -2.065707 1.507107 0.284768 9 6 0 1.486177 1.198753 0.162229 10 1 0 2.312949 1.875211 0.034734 11 6 0 -0.535723 2.574145 1.285615 12 1 0 0.172463 3.377341 1.214596 13 1 0 -0.995894 2.467687 2.251316 14 6 0 0.810509 0.768834 -0.968397 15 1 0 0.137598 -0.064277 -0.889496 16 1 0 1.270383 0.881303 -1.933850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073920 0.000000 3 H 1.075088 1.806879 0.000000 4 C 3.177546 3.465854 4.056962 0.000000 5 H 4.052990 4.165333 5.010011 1.075145 0.000000 6 H 3.466381 4.029226 4.178704 1.073277 1.805960 7 C 2.699929 2.795044 3.485422 1.386269 2.128921 8 H 3.212633 2.931330 4.039583 2.116946 2.432240 9 C 1.386500 2.123850 2.136107 2.687633 3.481069 10 H 2.119443 3.056668 2.447708 3.189958 4.030997 11 C 2.073993 2.444307 2.486288 2.415578 3.379710 12 H 2.408227 3.124204 2.545068 2.709637 3.763796 13 H 2.492992 2.591913 2.644524 3.381407 4.252555 14 C 2.412235 2.691161 3.381958 2.072124 2.492292 15 H 2.696925 2.530714 3.750272 2.440735 2.582406 16 H 3.379377 3.744748 4.258669 2.489230 2.656246 6 7 8 9 10 6 H 0.000000 7 C 2.133146 0.000000 8 H 3.061027 1.075824 0.000000 9 C 2.761323 2.873940 3.567348 0.000000 10 H 2.882300 3.548267 4.401209 1.075827 0.000000 11 C 2.713385 1.386012 2.116865 2.691056 3.188753 12 H 2.566901 2.132307 3.061333 2.753100 2.868823 13 H 3.767530 2.131339 2.436088 3.483554 4.026500 14 C 2.410282 2.707307 3.223055 1.385522 2.118412 15 H 3.123365 2.809042 2.950033 2.126037 3.057444 16 H 2.543644 3.494187 4.055045 2.130936 2.439287 11 12 13 14 15 11 C 0.000000 12 H 1.073170 0.000000 13 H 1.075020 1.807572 0.000000 14 C 3.186229 3.460760 4.063956 0.000000 15 H 3.485074 4.033999 4.190506 1.073828 0.000000 16 H 4.061119 4.165134 5.016795 1.075283 1.807760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965806 -1.234985 0.262806 2 1 0 -0.817795 -1.283261 1.325381 3 1 0 -1.237428 -2.170704 -0.191577 4 6 0 0.962932 1.237183 -0.252123 5 1 0 1.243379 2.162690 0.217689 6 1 0 0.783989 1.312062 -1.307725 7 6 0 1.413115 0.041653 0.286193 8 1 0 1.791972 0.051193 1.293057 9 6 0 -1.399555 -0.043414 -0.297910 10 1 0 -1.752180 -0.057412 -1.314209 11 6 0 1.040716 -1.177134 -0.258698 12 1 0 0.855250 -1.253845 -1.312934 13 1 0 1.376049 -2.087773 0.203855 14 6 0 -1.044932 1.175943 0.256238 15 1 0 -0.905180 1.245935 1.318631 16 1 0 -1.376880 2.085636 -0.211206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730007 3.9541035 2.4445697 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 230.8852387319 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) = -231.618646346 A.U. after 14 cycles Convg = 0.5086D-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 -0.002170073 0.003340117 -0.002378532 2 1 -0.000256993 0.000396242 0.000593803 3 1 0.000568587 -0.000176194 -0.000301098 4 6 0.002755349 -0.005019699 0.000266998 5 1 -0.000138877 0.000547774 -0.000375592 6 1 -0.001236088 0.001231281 0.000245479 7 6 -0.001020335 0.002061263 0.000101821 8 1 -0.000403362 0.000531292 -0.000020221 9 6 0.003137231 -0.003388779 0.002010944 10 1 0.000306213 -0.000276111 0.000032867 11 6 0.003194666 -0.005769909 -0.000236676 12 1 -0.001586145 0.001464752 -0.000194824 13 1 -0.000291168 0.000708423 0.000083015 14 6 -0.002684600 0.004509893 0.000498270 15 1 -0.000159823 0.000160490 -0.000356252 16 1 -0.000014582 -0.000320834 0.000029998 ------------------------------------------------------------------- Cartesian Forces: Max 0.005769909 RMS 0.001866251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002337014 RMS 0.000715827 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17581 0.00569 0.00791 0.01207 0.01434 Eigenvalues --- 0.01577 0.01694 0.01986 0.02077 0.02093 Eigenvalues --- 0.02270 0.02581 0.03021 0.03446 0.04108 Eigenvalues --- 0.04620 0.06000 0.06866 0.06945 0.07150 Eigenvalues --- 0.07415 0.08066 0.08556 0.11307 0.12131 Eigenvalues --- 0.14978 0.15101 0.25660 0.31187 0.33884 Eigenvalues --- 0.35155 0.35291 0.35339 0.35479 0.35543 Eigenvalues --- 0.35637 0.35741 0.35804 0.35815 0.36020 Eigenvalues --- 0.45319 0.465601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A9 A6 A25 A21 R9 1 0.28287 -0.26575 0.26544 -0.24023 -0.23907 R11 R4 R7 D23 D28 1 0.19789 -0.19089 0.18843 0.18574 0.16754 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00133 0.00201 0.00056 -0.17581 2 R2 -0.00180 -0.00105 -0.00168 0.00569 3 R3 0.65648 0.01104 0.00017 0.00791 4 R4 -0.03117 -0.19089 -0.00377 0.01207 5 R5 -0.00180 -0.00163 0.00004 0.01434 6 R6 -0.00133 -0.00240 0.00110 0.01577 7 R7 -0.02972 0.18843 -0.00033 0.01694 8 R8 -0.00001 0.00086 -0.00126 0.01986 9 R9 0.02991 -0.23907 -0.00013 0.02077 10 R10 -0.00001 -0.00005 0.00004 0.02093 11 R11 0.03090 0.19789 -0.00155 0.02270 12 R12 0.00129 0.00290 0.00081 0.02581 13 R13 0.00177 0.00240 0.00232 0.03021 14 R14 -0.65747 -0.00535 0.00026 0.03446 15 R15 0.00129 -0.00487 -0.00092 0.04108 16 R16 0.00177 0.00060 -0.00149 0.04620 17 A1 0.01679 -0.02228 0.00001 0.06000 18 A2 -0.00707 -0.00823 0.00056 0.06866 19 A3 0.01185 -0.00935 0.00009 0.06945 20 A4 0.01650 0.07163 -0.00008 0.07150 21 A5 0.00082 0.13201 -0.00024 0.07415 22 A6 -0.07497 -0.26575 -0.00060 0.08066 23 A7 0.01554 -0.07705 -0.00055 0.08556 24 A8 -0.00599 -0.01689 -0.00006 0.11307 25 A9 -0.07378 0.28287 0.00043 0.12131 26 A10 0.01704 0.02305 0.00053 0.14978 27 A11 -0.00066 -0.12058 0.00237 0.15101 28 A12 0.01234 0.01314 0.00182 0.25660 29 A13 -0.00900 -0.06384 -0.00036 0.31187 30 A14 -0.00010 -0.01471 0.00074 0.33884 31 A15 0.00906 0.07300 0.00015 0.35155 32 A16 -0.00856 0.04531 -0.00005 0.35291 33 A17 0.00015 0.00155 -0.00008 0.35339 34 A18 0.00834 -0.04491 -0.00010 0.35479 35 A19 -0.01167 -0.02106 -0.00005 0.35543 36 A20 0.00081 0.12302 0.00007 0.35637 37 A21 0.07360 -0.24023 0.00038 0.35741 38 A22 -0.01703 -0.01120 0.00001 0.35804 39 A23 0.00547 -0.00758 -0.00013 0.35815 40 A24 -0.01555 0.05244 0.00016 0.36020 41 A25 0.07469 0.26544 0.00113 0.45319 42 A26 -0.01229 0.01000 -0.00072 0.46560 43 A27 -0.00034 -0.12748 0.000001000.00000 44 A28 0.00709 0.00777 0.000001000.00000 45 A29 -0.01602 -0.08189 0.000001000.00000 46 A30 -0.01677 0.02458 0.000001000.00000 47 D1 0.04989 -0.10313 0.000001000.00000 48 D2 -0.00014 -0.00005 0.000001000.00000 49 D3 -0.03794 0.04466 0.000001000.00000 50 D4 -0.00034 -0.15298 0.000001000.00000 51 D5 -0.05037 -0.04990 0.000001000.00000 52 D6 -0.08817 -0.00519 0.000001000.00000 53 D7 0.08788 -0.04256 0.000001000.00000 54 D8 0.03785 0.06053 0.000001000.00000 55 D9 0.00005 0.10523 0.000001000.00000 56 D10 -0.00571 -0.05461 0.000001000.00000 57 D11 -0.00696 -0.05345 0.000001000.00000 58 D12 0.05982 0.14437 0.000001000.00000 59 D13 0.05857 0.14553 0.000001000.00000 60 D14 0.06557 0.13490 0.000001000.00000 61 D15 0.06432 0.13606 0.000001000.00000 62 D16 -0.06492 0.13286 0.000001000.00000 63 D17 -0.06343 0.12732 0.000001000.00000 64 D18 -0.05914 0.13306 0.000001000.00000 65 D19 -0.05765 0.12753 0.000001000.00000 66 D20 0.00616 -0.03759 0.000001000.00000 67 D21 0.00764 -0.04312 0.000001000.00000 68 D22 0.00819 -0.00859 0.000001000.00000 69 D23 -0.05732 0.18574 0.000001000.00000 70 D24 -0.06279 0.16212 0.000001000.00000 71 D25 0.00638 -0.03907 0.000001000.00000 72 D26 -0.05913 0.15526 0.000001000.00000 73 D27 -0.06460 0.13164 0.000001000.00000 74 D28 0.06388 0.16754 0.000001000.00000 75 D29 -0.00763 -0.02075 0.000001000.00000 76 D30 0.05749 0.16152 0.000001000.00000 77 D31 0.06565 0.15259 0.000001000.00000 78 D32 -0.00586 -0.03570 0.000001000.00000 79 D33 0.05926 0.14657 0.000001000.00000 80 D34 -0.00071 0.08417 0.000001000.00000 81 D35 -0.03836 0.02771 0.000001000.00000 82 D36 -0.08839 -0.03680 0.000001000.00000 83 D37 0.03778 0.03764 0.000001000.00000 84 D38 0.00013 -0.01882 0.000001000.00000 85 D39 -0.04989 -0.08332 0.000001000.00000 86 D40 0.08771 -0.00322 0.000001000.00000 87 D41 0.05007 -0.05968 0.000001000.00000 88 D42 0.00004 -0.12418 0.000001000.00000 RFO step: Lambda0=1.790575109D-06 Lambda=-1.96227523D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03185851 RMS(Int)= 0.00136123 Iteration 2 RMS(Cart)= 0.00117590 RMS(Int)= 0.00055681 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00055681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02941 -0.00003 0.00000 0.00075 0.00075 2.03016 R2 2.03162 -0.00002 0.00000 0.00242 0.00242 2.03404 R3 6.00469 -0.00163 0.00000 -0.10615 -0.10593 5.89876 R4 2.62010 -0.00067 0.00000 0.00173 0.00153 2.62163 R5 2.03173 0.00018 0.00000 0.00256 0.00256 2.03429 R6 2.02820 0.00006 0.00000 0.00255 0.00255 2.03075 R7 2.61967 0.00095 0.00000 0.00715 0.00694 2.62661 R8 2.03301 -0.00001 0.00000 -0.00009 -0.00009 2.03292 R9 2.61918 0.00041 0.00000 0.00897 0.00879 2.62797 R10 2.03302 0.00006 0.00000 -0.00017 -0.00017 2.03285 R11 2.61826 0.00106 0.00000 0.01443 0.01425 2.63251 R12 2.02800 0.00006 0.00000 0.00341 0.00341 2.03141 R13 2.03149 0.00013 0.00000 0.00398 0.00398 2.03547 R14 6.02110 -0.00234 0.00000 -0.10928 -0.10916 5.91194 R15 2.02924 -0.00005 0.00000 0.00093 0.00093 2.03017 R16 2.03199 -0.00007 0.00000 0.00183 0.00183 2.03382 A1 1.99751 -0.00014 0.00000 -0.01443 -0.01523 1.98228 A2 1.68269 -0.00083 0.00000 0.00629 0.00640 1.68909 A3 2.07361 0.00017 0.00000 0.00077 0.00004 2.07365 A4 2.43722 0.00101 0.00000 0.02739 0.02732 2.46455 A5 2.09213 -0.00012 0.00000 -0.01767 -0.01808 2.07405 A6 0.99527 0.00028 0.00000 0.02402 0.02406 1.01933 A7 2.42988 0.00081 0.00000 0.02837 0.02817 2.45805 A8 1.68350 0.00007 0.00000 0.03166 0.03114 1.71464 A9 1.00419 -0.00035 0.00000 -0.00030 0.00002 1.00421 A10 1.99677 -0.00032 0.00000 -0.01987 -0.02196 1.97481 A11 2.08058 0.00024 0.00000 -0.00123 -0.00180 2.07877 A12 2.09005 -0.00030 0.00000 -0.02111 -0.02178 2.06827 A13 2.06025 -0.00050 0.00000 0.00188 0.00128 2.06153 A14 2.11582 0.00087 0.00000 -0.01434 -0.01376 2.10206 A15 2.06049 -0.00051 0.00000 0.00301 0.00242 2.06290 A16 2.06393 -0.00005 0.00000 0.00455 0.00474 2.06868 A17 2.11125 -0.00020 0.00000 -0.02266 -0.02444 2.08680 A18 2.06368 -0.00011 0.00000 0.00330 0.00356 2.06724 A19 2.08920 -0.00029 0.00000 -0.00580 -0.00616 2.08304 A20 2.08509 0.00037 0.00000 -0.00546 -0.00565 2.07944 A21 1.00383 -0.00056 0.00000 -0.00634 -0.00620 0.99764 A22 1.99988 -0.00054 0.00000 -0.02361 -0.02529 1.97460 A23 1.66938 0.00038 0.00000 0.03916 0.03850 1.70788 A24 2.43447 0.00087 0.00000 0.02275 0.02260 2.45708 A25 0.99197 0.00049 0.00000 0.02893 0.02881 1.02078 A26 2.07873 -0.00008 0.00000 -0.00788 -0.00866 2.07006 A27 2.08479 0.00002 0.00000 -0.01323 -0.01431 2.07049 A28 1.69395 -0.00087 0.00000 -0.00974 -0.00978 1.68417 A29 2.42890 0.00092 0.00000 0.05359 0.05381 2.48271 A30 1.99887 -0.00011 0.00000 -0.01890 -0.02016 1.97871 D1 -0.65641 -0.00029 0.00000 -0.01069 -0.01029 -0.66670 D2 -3.10281 -0.00100 0.00000 -0.07322 -0.07337 3.10700 D3 1.06285 -0.00068 0.00000 -0.02631 -0.02655 1.03630 D4 -3.11453 0.00004 0.00000 -0.03539 -0.03504 3.13361 D5 0.72226 -0.00067 0.00000 -0.09792 -0.09813 0.62413 D6 -1.39527 -0.00034 0.00000 -0.05100 -0.05130 -1.44657 D7 1.44393 0.00041 0.00000 -0.02005 -0.02007 1.42386 D8 -1.00246 -0.00030 0.00000 -0.08258 -0.08316 -1.08562 D9 -3.11999 0.00003 0.00000 -0.03567 -0.03633 3.12686 D10 -2.90961 -0.00009 0.00000 0.05031 0.05021 -2.85940 D11 0.55293 0.00118 0.00000 0.10160 0.10123 0.65416 D12 -0.30245 -0.00032 0.00000 -0.01826 -0.01793 -0.32038 D13 -3.12309 0.00095 0.00000 0.03302 0.03308 -3.09001 D14 2.00915 0.00099 0.00000 0.02547 0.02502 2.03417 D15 -0.81149 0.00226 0.00000 0.07676 0.07603 -0.73546 D16 -2.01699 -0.00042 0.00000 -0.00023 -0.00061 -2.01760 D17 0.79501 -0.00103 0.00000 -0.03192 -0.03264 0.76237 D18 0.29147 0.00040 0.00000 0.03414 0.03374 0.32521 D19 3.10348 -0.00021 0.00000 0.00245 0.00171 3.10519 D20 2.90708 -0.00050 0.00000 -0.06028 -0.05957 2.84751 D21 -0.56410 -0.00111 0.00000 -0.09196 -0.09160 -0.65570 D22 0.55102 0.00139 0.00000 0.07926 0.07910 0.63012 D23 -3.10120 0.00023 0.00000 -0.00329 -0.00261 -3.10381 D24 -0.78887 0.00105 0.00000 0.02473 0.02545 -0.76342 D25 -2.92021 0.00078 0.00000 0.04737 0.04683 -2.87337 D26 -0.28924 -0.00038 0.00000 -0.03518 -0.03488 -0.32412 D27 2.02309 0.00044 0.00000 -0.00717 -0.00681 2.01628 D28 0.81438 -0.00198 0.00000 -0.08171 -0.08121 0.73316 D29 -0.55933 -0.00117 0.00000 -0.09456 -0.09405 -0.65337 D30 3.11801 -0.00079 0.00000 -0.00717 -0.00742 3.11058 D31 -2.00631 -0.00072 0.00000 -0.03066 -0.03046 -2.03677 D32 2.90317 0.00008 0.00000 -0.04351 -0.04329 2.85988 D33 0.29732 0.00046 0.00000 0.04389 0.04333 0.34065 D34 3.13175 0.00012 0.00000 0.01631 0.01727 -3.13417 D35 -1.05176 0.00050 0.00000 0.00648 0.00672 -1.04504 D36 1.41840 0.00002 0.00000 0.03295 0.03330 1.45170 D37 1.00555 0.00058 0.00000 0.04854 0.04925 1.05480 D38 3.10522 0.00096 0.00000 0.03870 0.03871 -3.13926 D39 -0.70781 0.00047 0.00000 0.06518 0.06529 -0.64252 D40 -1.42745 -0.00030 0.00000 -0.00990 -0.00972 -1.43717 D41 0.67222 0.00008 0.00000 -0.01973 -0.02026 0.65196 D42 -3.14080 -0.00041 0.00000 0.00675 0.00631 -3.13449 Item Value Threshold Converged? Maximum Force 0.002337 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.102522 0.001800 NO RMS Displacement 0.031958 0.001200 NO Predicted change in Energy=-1.118648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892395 1.133911 1.409287 2 1 0 0.217865 0.325913 1.624455 3 1 0 1.442936 1.475597 2.268776 4 6 0 -0.615812 2.214310 -1.101041 5 1 0 -1.160856 1.865762 -1.961445 6 1 0 0.023016 3.051224 -1.316203 7 6 0 -1.211625 2.139690 0.152505 8 1 0 -2.048302 1.475114 0.277414 9 6 0 1.499093 1.184407 0.162696 10 1 0 2.356698 1.820959 0.034140 11 6 0 -0.516644 2.541769 1.287970 12 1 0 0.150328 3.382625 1.227281 13 1 0 -0.985423 2.442174 2.252608 14 6 0 0.779410 0.804364 -0.967902 15 1 0 0.098707 -0.023144 -0.890211 16 1 0 1.255191 0.876895 -1.930548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074314 0.000000 3 H 1.076367 1.799367 0.000000 4 C 3.121489 3.418974 4.017437 0.000000 5 H 4.014135 4.138923 4.982643 1.076501 0.000000 6 H 3.443864 4.014070 4.165435 1.074626 1.795330 7 C 2.649149 2.738588 3.459236 1.389941 2.132228 8 H 3.169425 2.875881 4.019237 2.120985 2.439807 9 C 1.387307 2.124923 2.126856 2.670309 3.471534 10 H 2.123027 3.055957 2.438818 3.206115 4.044447 11 C 1.995537 2.358547 2.436935 2.413387 3.380931 12 H 2.374974 3.083147 2.528300 2.715329 3.766703 13 H 2.439045 2.514168 2.613706 3.381641 4.256909 14 C 2.402581 2.695286 3.371484 1.988044 2.424526 15 H 2.693772 2.541571 3.745981 2.358217 2.510380 16 H 3.369298 3.744018 4.245940 2.444875 2.610766 6 7 8 9 10 6 H 0.000000 7 C 2.124226 0.000000 8 H 3.051901 1.075776 0.000000 9 C 2.801955 2.874136 3.561135 0.000000 10 H 2.963621 3.584484 4.425248 1.075737 0.000000 11 C 2.707858 1.390664 2.122488 2.678034 3.216791 12 H 2.568141 2.134232 3.061833 2.790102 2.954734 13 H 3.758232 2.133799 2.442603 3.481742 4.059222 14 C 2.396211 2.646248 3.161752 1.393064 2.127296 15 H 3.104664 2.735338 2.866666 2.127880 3.058376 16 H 2.573593 3.466834 4.018213 2.129723 2.442247 11 12 13 14 15 11 C 0.000000 12 H 1.074976 0.000000 13 H 1.077126 1.796016 0.000000 14 C 3.128465 3.444126 4.021038 0.000000 15 H 3.420805 4.010698 4.138894 1.074320 0.000000 16 H 4.033616 4.179867 4.996923 1.076250 1.797173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921303 -1.229234 0.253701 2 1 0 -0.750339 -1.295749 1.312236 3 1 0 -1.221127 -2.161327 -0.193372 4 6 0 0.923942 1.234785 -0.263379 5 1 0 1.215545 2.168215 0.186655 6 1 0 0.798418 1.300388 -1.328631 7 6 0 1.400642 0.045931 0.276361 8 1 0 1.784028 0.063193 1.281354 9 6 0 -1.419624 -0.045139 -0.269955 10 1 0 -1.835273 -0.056921 -1.262078 11 6 0 1.007355 -1.177148 -0.255944 12 1 0 0.859753 -1.266994 -1.316941 13 1 0 1.361632 -2.086163 0.200541 14 6 0 -0.993861 1.172249 0.256658 15 1 0 -0.827633 1.244643 1.315568 16 1 0 -1.367912 2.082054 -0.179983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052421 4.0897905 2.4947421 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 232.4539057423 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) = -231.618977031 A.U. after 13 cycles Convg = 0.6734D-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 0.002749793 -0.003303801 0.004489867 2 1 0.000749661 -0.000518258 0.000091189 3 1 -0.000027232 -0.000201080 0.000233192 4 6 0.000836566 0.000932941 -0.002353620 5 1 -0.000842905 -0.000070981 0.000674184 6 1 0.001558268 -0.000808300 0.000371835 7 6 -0.001569218 0.002472899 0.003066000 8 1 0.000008381 -0.000086454 0.000369870 9 6 -0.002513949 0.001775195 -0.001361529 10 1 -0.000173667 -0.000088303 -0.000095114 11 6 -0.002084288 0.002125132 -0.001177759 12 1 -0.000524970 -0.000156353 -0.001438294 13 1 -0.000201578 -0.000827418 -0.000909486 14 6 0.001801219 -0.001106997 -0.001640897 15 1 0.000634264 -0.000696297 0.000144239 16 1 -0.000400343 0.000558076 -0.000463675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489867 RMS 0.001468343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004686457 RMS 0.001136112 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18303 0.00413 0.00825 0.01054 0.01430 Eigenvalues --- 0.01676 0.01760 0.01977 0.02051 0.02139 Eigenvalues --- 0.02507 0.02570 0.02981 0.03767 0.04716 Eigenvalues --- 0.05068 0.06081 0.06813 0.07014 0.07167 Eigenvalues --- 0.07579 0.08009 0.09112 0.11435 0.12498 Eigenvalues --- 0.14886 0.15280 0.25928 0.31270 0.33969 Eigenvalues --- 0.35159 0.35292 0.35338 0.35489 0.35567 Eigenvalues --- 0.35643 0.35746 0.35807 0.35832 0.36020 Eigenvalues --- 0.45726 0.467531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A6 A9 A21 R9 1 0.26313 -0.26214 0.26044 -0.25579 -0.23268 R11 R4 D16 D30 D33 1 0.19684 -0.19164 0.18231 0.17985 0.17915 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 0.7951 Tangent TS vect // Eig F Eigenval 1 R1 -0.00133 0.00148 0.00062 0.03767 2 R2 -0.00180 0.00024 0.00005 0.00413 3 R3 0.65752 -0.46970 0.00011 0.00825 4 R4 -0.02884 -0.02246 -0.00015 0.01054 5 R5 -0.00180 0.00276 0.00030 0.01430 6 R6 -0.00133 -0.00127 -0.00083 0.01676 7 R7 -0.03027 -0.03238 0.00010 0.01760 8 R8 -0.00001 -0.00233 -0.00090 0.01977 9 R9 0.03042 -0.00216 -0.00016 0.02051 10 R10 -0.00001 0.00052 0.00056 0.02139 11 R11 0.02902 0.04378 0.00096 0.02507 12 R12 0.00130 -0.00946 0.00009 0.02570 13 R13 0.00178 -0.00113 -0.00038 0.02981 14 R14 -0.65840 0.52645 0.00482 -0.18303 15 R15 0.00130 -0.00662 0.00099 0.04716 16 R16 0.00178 -0.00022 -0.00341 0.05068 17 A1 0.01737 -0.04298 0.00122 0.06081 18 A2 -0.00698 0.08725 -0.00026 0.06813 19 A3 0.01444 -0.00048 -0.00078 0.07014 20 A4 0.01381 -0.06510 -0.00030 0.07167 21 A5 0.00147 0.02045 0.00185 0.07579 22 A6 -0.07265 0.02456 0.00142 0.08009 23 A7 0.01392 0.02296 0.00402 0.09112 24 A8 -0.00743 -0.06777 -0.00134 0.11435 25 A9 -0.07434 0.07680 0.00301 0.12498 26 A10 0.01688 -0.01838 -0.00125 0.14886 27 A11 0.00241 0.02601 -0.00052 0.15280 28 A12 0.01519 0.00456 -0.00200 0.25928 29 A13 -0.01097 0.04345 0.00075 0.31270 30 A14 0.00018 -0.00471 -0.00293 0.33969 31 A15 0.01075 -0.00097 -0.00014 0.35159 32 A16 -0.01154 0.00979 0.00047 0.35292 33 A17 0.00014 0.02419 -0.00021 0.35338 34 A18 0.01140 -0.02793 0.00043 0.35489 35 A19 -0.01414 -0.01724 0.00092 0.35567 36 A20 -0.00190 -0.08436 -0.00051 0.35643 37 A21 0.07370 -0.08793 -0.00101 0.35746 38 A22 -0.01663 0.05039 0.00020 0.35807 39 A23 0.00632 -0.03699 0.00105 0.35832 40 A24 -0.01368 0.13227 -0.00048 0.36020 41 A25 0.07195 -0.06182 -0.00238 0.45726 42 A26 -0.01450 0.05493 0.00387 0.46753 43 A27 -0.00270 -0.06093 0.000001000.00000 44 A28 0.00736 0.00835 0.000001000.00000 45 A29 -0.01323 -0.07368 0.000001000.00000 46 A30 -0.01731 0.07690 0.000001000.00000 47 D1 0.05148 -0.04240 0.000001000.00000 48 D2 -0.00040 0.11348 0.000001000.00000 49 D3 -0.03697 0.07826 0.000001000.00000 50 D4 0.00006 -0.01242 0.000001000.00000 51 D5 -0.05182 0.14346 0.000001000.00000 52 D6 -0.08839 0.10824 0.000001000.00000 53 D7 0.08882 -0.10416 0.000001000.00000 54 D8 0.03694 0.05172 0.000001000.00000 55 D9 0.00036 0.01650 0.000001000.00000 56 D10 -0.00563 0.09128 0.000001000.00000 57 D11 -0.00803 0.07941 0.000001000.00000 58 D12 0.05915 0.03609 0.000001000.00000 59 D13 0.05675 0.02422 0.000001000.00000 60 D14 0.06312 -0.04359 0.000001000.00000 61 D15 0.06072 -0.05546 0.000001000.00000 62 D16 -0.06319 -0.03424 0.000001000.00000 63 D17 -0.06115 0.08172 0.000001000.00000 64 D18 -0.05909 -0.00368 0.000001000.00000 65 D19 -0.05705 0.11227 0.000001000.00000 66 D20 0.00601 0.01089 0.000001000.00000 67 D21 0.00805 0.12684 0.000001000.00000 68 D22 0.00887 -0.05893 0.000001000.00000 69 D23 -0.05654 -0.13640 0.000001000.00000 70 D24 -0.06113 0.03926 0.000001000.00000 71 D25 0.00651 0.06611 0.000001000.00000 72 D26 -0.05890 -0.01136 0.000001000.00000 73 D27 -0.06350 0.16430 0.000001000.00000 74 D28 0.06048 0.00867 0.000001000.00000 75 D29 -0.00812 0.07859 0.000001000.00000 76 D30 0.05643 -0.06839 0.000001000.00000 77 D31 0.06293 -0.01115 0.000001000.00000 78 D32 -0.00567 0.05877 0.000001000.00000 79 D33 0.05888 -0.08821 0.000001000.00000 80 D34 0.00046 0.03160 0.000001000.00000 81 D35 -0.03729 0.10530 0.000001000.00000 82 D36 -0.08903 0.17711 0.000001000.00000 83 D37 0.03748 0.00908 0.000001000.00000 84 D38 -0.00027 0.08278 0.000001000.00000 85 D39 -0.05201 0.15459 0.000001000.00000 86 D40 0.08908 -0.27510 0.000001000.00000 87 D41 0.05133 -0.20140 0.000001000.00000 88 D42 -0.00041 -0.12959 0.000001000.00000 RFO step: Lambda0=3.768457518D-02 Lambda=-7.42716353D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.04721538 RMS(Int)= 0.00172579 Iteration 2 RMS(Cart)= 0.00190479 RMS(Int)= 0.00069091 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00069090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00006 0.00000 -0.00057 -0.00057 2.02959 R2 2.03404 0.00011 0.00000 -0.00010 -0.00010 2.03394 R3 5.89876 0.00330 0.00000 0.18302 0.18297 6.08173 R4 2.62163 0.00136 0.00000 0.00784 0.00805 2.62968 R5 2.03429 -0.00009 0.00000 -0.00109 -0.00109 2.03321 R6 2.03075 0.00022 0.00000 0.00048 0.00048 2.03123 R7 2.62661 0.00020 0.00000 0.01346 0.01367 2.64028 R8 2.03292 0.00009 0.00000 0.00092 0.00092 2.03384 R9 2.62797 -0.00469 0.00000 -0.00032 -0.00026 2.62772 R10 2.03285 -0.00018 0.00000 -0.00020 -0.00020 2.03265 R11 2.63251 0.00020 0.00000 -0.01613 -0.01608 2.61643 R12 2.03141 -0.00037 0.00000 0.00369 0.00369 2.03510 R13 2.03547 -0.00065 0.00000 0.00044 0.00044 2.03592 R14 5.91194 0.00232 0.00000 -0.20498 -0.20517 5.70677 R15 2.03017 0.00014 0.00000 0.00255 0.00255 2.03272 R16 2.03382 0.00028 0.00000 0.00009 0.00009 2.03391 A1 1.98228 -0.00073 0.00000 0.01665 0.01682 1.99910 A2 1.68909 0.00130 0.00000 -0.03395 -0.03396 1.65514 A3 2.07365 -0.00003 0.00000 0.00020 -0.00027 2.07338 A4 2.46455 -0.00006 0.00000 0.02562 0.02523 2.48978 A5 2.07405 0.00118 0.00000 -0.00731 -0.00739 2.06666 A6 1.01933 -0.00218 0.00000 -0.01093 -0.00983 1.00950 A7 2.45805 -0.00073 0.00000 -0.00944 -0.00989 2.44816 A8 1.71464 -0.00118 0.00000 0.02639 0.02613 1.74077 A9 1.00421 0.00314 0.00000 -0.02858 -0.02895 0.97526 A10 1.97481 0.00125 0.00000 0.00734 0.00713 1.98194 A11 2.07877 -0.00211 0.00000 -0.01076 -0.01093 2.06784 A12 2.06827 0.00026 0.00000 -0.00174 -0.00146 2.06681 A13 2.06153 0.00075 0.00000 -0.01722 -0.01762 2.04390 A14 2.10206 -0.00178 0.00000 0.00173 0.00164 2.10370 A15 2.06290 0.00086 0.00000 0.00071 0.00019 2.06310 A16 2.06868 -0.00034 0.00000 -0.00365 -0.00370 2.06497 A17 2.08680 0.00156 0.00000 -0.00932 -0.00904 2.07777 A18 2.06724 -0.00082 0.00000 0.01064 0.01049 2.07773 A19 2.08304 -0.00093 0.00000 0.00669 0.00576 2.08880 A20 2.07944 -0.00026 0.00000 0.03341 0.03641 2.11585 A21 0.99764 0.00056 0.00000 0.03307 0.03458 1.03222 A22 1.97460 0.00103 0.00000 -0.01960 -0.02223 1.95237 A23 1.70788 -0.00134 0.00000 0.01426 0.01286 1.72074 A24 2.45708 0.00044 0.00000 -0.05125 -0.05364 2.40343 A25 1.02078 0.00161 0.00000 0.02526 0.02474 1.04552 A26 2.07006 -0.00007 0.00000 -0.02135 -0.02176 2.04830 A27 2.07049 -0.00091 0.00000 0.02302 0.02192 2.09241 A28 1.68417 0.00089 0.00000 -0.00317 -0.00247 1.68170 A29 2.48271 -0.00173 0.00000 0.02830 0.02733 2.51004 A30 1.97871 0.00042 0.00000 -0.02980 -0.02959 1.94912 D1 -0.66670 0.00020 0.00000 0.01599 0.01576 -0.65094 D2 3.10700 0.00118 0.00000 -0.04420 -0.04451 3.06250 D3 1.03630 0.00067 0.00000 -0.03028 -0.03049 1.00581 D4 3.13361 -0.00078 0.00000 0.00397 0.00407 3.13768 D5 0.62413 0.00020 0.00000 -0.05621 -0.05620 0.56793 D6 -1.44657 -0.00031 0.00000 -0.04229 -0.04219 -1.48876 D7 1.42386 -0.00021 0.00000 0.04033 0.04035 1.46421 D8 -1.08562 0.00078 0.00000 -0.01985 -0.01992 -1.10554 D9 3.12686 0.00027 0.00000 -0.00593 -0.00590 3.12096 D10 -2.85940 0.00016 0.00000 -0.03597 -0.03560 -2.89499 D11 0.65416 -0.00086 0.00000 -0.03138 -0.03131 0.62285 D12 -0.32038 0.00064 0.00000 -0.01347 -0.01357 -0.33395 D13 -3.09001 -0.00038 0.00000 -0.00888 -0.00927 -3.09928 D14 2.03417 -0.00016 0.00000 0.01745 0.01741 2.05158 D15 -0.73546 -0.00118 0.00000 0.02204 0.02170 -0.71376 D16 -2.01760 0.00073 0.00000 0.01421 0.01377 -2.00383 D17 0.76237 0.00039 0.00000 -0.03109 -0.03143 0.73094 D18 0.32521 0.00109 0.00000 0.00215 0.00226 0.32747 D19 3.10519 0.00075 0.00000 -0.04315 -0.04294 3.06225 D20 2.84751 0.00049 0.00000 -0.00419 -0.00420 2.84332 D21 -0.65570 0.00015 0.00000 -0.04949 -0.04940 -0.70510 D22 0.63012 0.00072 0.00000 0.02265 0.02261 0.65273 D23 -3.10381 0.00076 0.00000 0.05387 0.05406 -3.04976 D24 -0.76342 0.00147 0.00000 -0.01460 -0.01396 -0.77737 D25 -2.87337 0.00036 0.00000 -0.02631 -0.02667 -2.90005 D26 -0.32412 0.00040 0.00000 0.00491 0.00478 -0.31934 D27 2.01628 0.00111 0.00000 -0.06356 -0.06324 1.95304 D28 0.73316 0.00258 0.00000 -0.00245 -0.00252 0.73064 D29 -0.65337 0.00024 0.00000 -0.03055 -0.03027 -0.68364 D30 3.11058 0.00106 0.00000 0.02749 0.02820 3.13879 D31 -2.03677 0.00146 0.00000 0.00515 0.00484 -2.03193 D32 2.85988 -0.00088 0.00000 -0.02295 -0.02291 2.83697 D33 0.34065 -0.00006 0.00000 0.03510 0.03557 0.37622 D34 -3.13417 0.00058 0.00000 -0.01189 -0.01075 3.13827 D35 -1.04504 -0.00043 0.00000 -0.04085 -0.03989 -1.08493 D36 1.45170 -0.00063 0.00000 -0.06900 -0.06841 1.38329 D37 1.05480 0.00093 0.00000 -0.00344 -0.00295 1.05185 D38 -3.13926 -0.00008 0.00000 -0.03240 -0.03209 3.11184 D39 -0.64252 -0.00027 0.00000 -0.06055 -0.06061 -0.70313 D40 -1.43717 0.00057 0.00000 0.10699 0.10614 -1.33102 D41 0.65196 -0.00044 0.00000 0.07803 0.07701 0.72897 D42 -3.13449 -0.00064 0.00000 0.04989 0.04849 -3.08600 Item Value Threshold Converged? Maximum Force 0.004686 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.172673 0.001800 NO RMS Displacement 0.048120 0.001200 NO Predicted change in Energy= 3.067447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898764 1.135275 1.446471 2 1 0 0.190540 0.352605 1.644849 3 1 0 1.466888 1.451970 2.304022 4 6 0 -0.642097 2.242752 -1.152910 5 1 0 -1.202887 1.883593 -1.997976 6 1 0 -0.031626 3.099111 -1.375043 7 6 0 -1.216460 2.147019 0.117143 8 1 0 -2.033005 1.455906 0.235267 9 6 0 1.503548 1.190484 0.194417 10 1 0 2.367911 1.818995 0.072621 11 6 0 -0.494061 2.510369 1.248373 12 1 0 0.171999 3.355605 1.207002 13 1 0 -0.894048 2.362836 2.237792 14 6 0 0.768413 0.834443 -0.923532 15 1 0 0.101132 -0.004035 -0.829939 16 1 0 1.221965 0.874638 -1.898773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074014 0.000000 3 H 1.076315 1.808916 0.000000 4 C 3.218313 3.477556 4.125958 0.000000 5 H 4.103795 4.189957 5.081455 1.075926 0.000000 6 H 3.561351 4.088080 4.300481 1.074880 1.799273 7 C 2.695350 2.744715 3.530707 1.397173 2.131503 8 H 3.188274 2.854531 4.065590 2.116787 2.420617 9 C 1.391565 2.128329 2.126065 2.743420 3.551307 10 H 2.124460 3.059925 2.434275 3.277445 4.128214 11 C 1.967254 2.298220 2.465750 2.420681 3.381430 12 H 2.348489 3.034809 2.550297 2.733199 3.785369 13 H 2.312416 2.359860 2.531420 3.402170 4.273966 14 C 2.392573 2.676320 3.359511 2.006361 2.478139 15 H 2.667637 2.501951 3.715770 2.388462 2.574474 16 H 3.370912 3.727414 4.249327 2.429562 2.628258 6 7 8 9 10 6 H 0.000000 7 C 2.130007 0.000000 8 H 3.049383 1.076260 0.000000 9 C 2.909093 2.884333 3.546735 0.000000 10 H 3.080943 3.599625 4.418863 1.075631 0.000000 11 C 2.728145 1.390527 2.122881 2.615982 3.170375 12 H 2.602731 2.139227 3.068415 2.736074 2.910330 13 H 3.786614 2.155848 2.475854 3.361288 3.952734 14 C 2.443900 2.597226 3.094669 1.384558 2.126043 15 H 3.153455 2.694447 2.796539 2.107831 3.045708 16 H 2.606542 3.410101 3.935331 2.135531 2.468075 11 12 13 14 15 11 C 0.000000 12 H 1.076927 0.000000 13 H 1.077360 1.784538 0.000000 14 C 3.019891 3.354272 3.885065 0.000000 15 H 3.316001 3.929545 4.000429 1.075672 0.000000 16 H 3.940164 4.111382 4.878874 1.076299 1.780657 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 -1.505104 -0.461785 0.241659 2 1 0 -1.372901 -0.641178 1.292300 3 1 0 -2.320038 -1.004426 -0.205418 4 6 0 1.537781 0.457638 -0.261384 5 1 0 2.325484 1.010374 0.219889 6 1 0 1.516100 0.581789 -1.328850 7 6 0 1.171139 -0.780748 0.271594 8 1 0 1.461166 -0.982352 1.288244 9 6 0 -1.185144 0.792247 -0.269695 10 1 0 -1.529223 1.043428 -1.257369 11 6 0 0.097298 -1.487791 -0.258049 12 1 0 -0.075904 -1.477256 -1.320905 13 1 0 -0.247829 -2.401994 0.195630 14 6 0 -0.107394 1.479969 0.261806 15 1 0 0.038040 1.424701 1.326167 16 1 0 0.153653 2.449732 -0.125275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6887645 4.0310661 2.4947078 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 232.5567604198 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) = -231.614775818 A.U. after 14 cycles Convg = 0.7349D-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 -0.000102143 -0.003605916 -0.006811336 2 1 0.004305449 -0.003592898 0.001191327 3 1 -0.002951466 0.001638988 0.001044587 4 6 -0.002154084 0.001838465 0.013530235 5 1 0.001246655 -0.001816634 -0.000105179 6 1 0.004288542 -0.002916175 0.000279594 7 6 0.000796151 -0.001381483 -0.000328232 8 1 -0.000359344 0.000507435 0.001209368 9 6 -0.000884796 0.005088231 0.000317145 10 1 0.000098657 -0.000302629 -0.000170067 11 6 0.003459187 0.008502515 0.011594278 12 1 -0.002597024 0.000253917 -0.003070002 13 1 -0.008375204 0.003723632 -0.003580305 14 6 0.002773275 -0.011558211 -0.015514352 15 1 -0.002228004 0.001898226 -0.000086091 16 1 0.002684148 0.001722535 0.000499029 ------------------------------------------------------------------- Cartesian Forces: Max 0.015514352 RMS 0.004769286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015653459 RMS 0.003096767 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18586 0.00275 0.00791 0.01026 0.01433 Eigenvalues --- 0.01632 0.01742 0.01809 0.02061 0.02098 Eigenvalues --- 0.02395 0.02672 0.03002 0.04731 0.04997 Eigenvalues --- 0.05165 0.06094 0.06883 0.07142 0.07285 Eigenvalues --- 0.07582 0.07927 0.09714 0.11782 0.12484 Eigenvalues --- 0.14861 0.15287 0.26027 0.31364 0.33912 Eigenvalues --- 0.35163 0.35291 0.35337 0.35487 0.35582 Eigenvalues --- 0.35647 0.35735 0.35828 0.35831 0.36021 Eigenvalues --- 0.45959 0.470691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A6 A21 A9 R9 1 0.26404 -0.26400 -0.25340 0.25204 -0.23279 R11 R4 D16 D33 D30 1 0.19296 -0.18966 0.18832 0.18827 0.18647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00093 0.00135 0.00922 -0.18586 2 R2 -0.00145 -0.00075 -0.00026 0.00275 3 R3 0.66976 -0.01682 -0.00020 0.00791 4 R4 -0.02789 -0.18966 -0.00004 0.01026 5 R5 -0.00144 -0.00133 0.00015 0.01433 6 R6 -0.00095 -0.00238 0.00017 0.01632 7 R7 -0.03055 0.17264 0.00069 0.01742 8 R8 0.00031 0.00118 -0.00094 0.01809 9 R9 0.02960 -0.23279 -0.00196 0.02061 10 R10 0.00033 -0.00058 -0.00052 0.02098 11 R11 0.02931 0.19296 0.00091 0.02395 12 R12 0.00164 0.00270 0.00225 0.02672 13 R13 0.00211 0.00394 -0.00163 0.03002 14 R14 -0.64527 -0.07681 0.00302 0.04731 15 R15 0.00167 -0.00437 -0.00009 0.04997 16 R16 0.00213 0.00165 -0.01688 0.05165 17 A1 0.01750 -0.01538 -0.00281 0.06094 18 A2 -0.00565 -0.01348 -0.00276 0.06883 19 A3 0.01384 -0.00728 -0.00295 0.07142 20 A4 0.01041 0.06531 0.00676 0.07285 21 A5 0.00066 0.13658 -0.00125 0.07582 22 A6 -0.06894 -0.26400 -0.00488 0.07927 23 A7 0.01099 -0.10422 0.01032 0.09714 24 A8 -0.00787 0.03880 -0.00798 0.11782 25 A9 -0.07233 0.25204 0.00254 0.12484 26 A10 0.01701 0.02400 -0.00165 0.14861 27 A11 0.00024 -0.12949 -0.00137 0.15287 28 A12 0.01783 0.00034 -0.00457 0.26027 29 A13 -0.01144 -0.06517 0.00375 0.31364 30 A14 -0.00039 -0.01961 -0.00130 0.33912 31 A15 0.01358 0.06579 0.00047 0.35163 32 A16 -0.01052 0.04341 0.00033 0.35291 33 A17 -0.00053 -0.00914 -0.00027 0.35337 34 A18 0.01273 -0.03816 0.00014 0.35487 35 A19 -0.01426 0.02075 -0.00078 0.35582 36 A20 0.00024 0.10807 0.00034 0.35647 37 A21 0.07824 -0.25340 -0.00014 0.35735 38 A22 -0.01692 -0.01463 0.00160 0.35828 39 A23 0.00556 -0.00376 0.00080 0.35831 40 A24 -0.01913 0.05057 -0.00054 0.36021 41 A25 0.07392 0.26404 -0.00434 0.45959 42 A26 -0.01449 -0.00480 -0.01068 0.47069 43 A27 -0.00624 -0.15088 0.000001000.00000 44 A28 0.00973 -0.00106 0.000001000.00000 45 A29 -0.01753 -0.04004 0.000001000.00000 46 A30 -0.01700 0.01568 0.000001000.00000 47 D1 0.04985 -0.11824 0.000001000.00000 48 D2 -0.00032 -0.05147 0.000001000.00000 49 D3 -0.03921 0.01560 0.000001000.00000 50 D4 -0.00045 -0.17148 0.000001000.00000 51 D5 -0.05061 -0.10471 0.000001000.00000 52 D6 -0.08951 -0.03764 0.000001000.00000 53 D7 0.08995 -0.04347 0.000001000.00000 54 D8 0.03979 0.02330 0.000001000.00000 55 D9 0.00089 0.09037 0.000001000.00000 56 D10 -0.00707 -0.08300 0.000001000.00000 57 D11 -0.01465 -0.06360 0.000001000.00000 58 D12 0.05705 0.12013 0.000001000.00000 59 D13 0.04947 0.13953 0.000001000.00000 60 D14 0.06080 0.11873 0.000001000.00000 61 D15 0.05322 0.13813 0.000001000.00000 62 D16 -0.06196 0.18832 0.000001000.00000 63 D17 -0.05420 0.15263 0.000001000.00000 64 D18 -0.05626 0.14247 0.000001000.00000 65 D19 -0.04850 0.10678 0.000001000.00000 66 D20 0.00844 -0.02521 0.000001000.00000 67 D21 0.01620 -0.06090 0.000001000.00000 68 D22 0.00266 -0.06020 0.000001000.00000 69 D23 -0.06578 0.16801 0.000001000.00000 70 D24 -0.06621 0.12633 0.000001000.00000 71 D25 0.00478 -0.12625 0.000001000.00000 72 D26 -0.06366 0.10197 0.000001000.00000 73 D27 -0.06409 0.06028 0.000001000.00000 74 D28 0.06782 0.14228 0.000001000.00000 75 D29 -0.00009 -0.02200 0.000001000.00000 76 D30 0.06455 0.18647 0.000001000.00000 77 D31 0.06525 0.14409 0.000001000.00000 78 D32 -0.00267 -0.02019 0.000001000.00000 79 D33 0.06198 0.18827 0.000001000.00000 80 D34 0.00305 0.08524 0.000001000.00000 81 D35 -0.03321 0.03210 0.000001000.00000 82 D36 -0.08686 -0.00632 0.000001000.00000 83 D37 0.03609 0.01676 0.000001000.00000 84 D38 -0.00017 -0.03638 0.000001000.00000 85 D39 -0.05383 -0.07480 0.000001000.00000 86 D40 0.08700 -0.01671 0.000001000.00000 87 D41 0.05074 -0.06985 0.000001000.00000 88 D42 -0.00291 -0.10828 0.000001000.00000 RFO step: Lambda0=4.559855571D-04 Lambda=-8.52072404D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04618947 RMS(Int)= 0.00162762 Iteration 2 RMS(Cart)= 0.00186205 RMS(Int)= 0.00056217 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00056217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00000 0.00000 0.00047 0.00047 2.03006 R2 2.03394 -0.00024 0.00000 -0.00002 -0.00002 2.03393 R3 6.08173 -0.00591 0.00000 -0.11172 -0.11183 5.96990 R4 2.62968 0.00097 0.00000 0.00072 0.00095 2.63062 R5 2.03321 0.00004 0.00000 0.00053 0.00053 2.03374 R6 2.03123 0.00005 0.00000 -0.00079 -0.00079 2.03044 R7 2.64028 -0.00578 0.00000 -0.01626 -0.01603 2.62424 R8 2.03384 0.00008 0.00000 -0.00055 -0.00055 2.03328 R9 2.62772 -0.00628 0.00000 0.00011 0.00026 2.62798 R10 2.03265 -0.00008 0.00000 0.00057 0.00057 2.03321 R11 2.61643 0.00303 0.00000 0.00434 0.00449 2.62093 R12 2.03510 -0.00129 0.00000 -0.00456 -0.00456 2.03053 R13 2.03592 -0.00069 0.00000 -0.00258 -0.00258 2.03333 R14 5.70677 0.01565 0.00000 0.20645 0.20622 5.91298 R15 2.03272 -0.00011 0.00000 -0.00194 -0.00194 2.03078 R16 2.03391 0.00074 0.00000 0.00012 0.00012 2.03403 A1 1.99910 -0.00162 0.00000 -0.01556 -0.01525 1.98385 A2 1.65514 0.00350 0.00000 0.04241 0.04238 1.69751 A3 2.07338 0.00000 0.00000 0.00268 0.00234 2.07571 A4 2.48978 -0.00136 0.00000 -0.02752 -0.02778 2.46201 A5 2.06666 0.00171 0.00000 0.00432 0.00390 2.07056 A6 1.00950 -0.00272 0.00000 -0.00194 -0.00086 1.00864 A7 2.44816 -0.00309 0.00000 0.00684 0.00642 2.45458 A8 1.74077 -0.00256 0.00000 -0.04152 -0.04193 1.69884 A9 0.97526 0.00858 0.00000 0.03040 0.02993 1.00518 A10 1.98194 0.00311 0.00000 0.00712 0.00646 1.98839 A11 2.06784 -0.00441 0.00000 0.00662 0.00654 2.07439 A12 2.06681 0.00013 0.00000 0.00341 0.00391 2.07072 A13 2.04390 0.00194 0.00000 0.02072 0.02027 2.06417 A14 2.10370 -0.00277 0.00000 -0.00823 -0.00791 2.09579 A15 2.06310 0.00108 0.00000 0.00014 -0.00031 2.06279 A16 2.06497 0.00047 0.00000 -0.00570 -0.00572 2.05925 A17 2.07777 0.00188 0.00000 0.02875 0.02880 2.10657 A18 2.07773 -0.00177 0.00000 -0.01545 -0.01561 2.06212 A19 2.08880 -0.00120 0.00000 -0.01577 -0.01638 2.07242 A20 2.11585 -0.00074 0.00000 -0.03492 -0.03335 2.08249 A21 1.03222 -0.00225 0.00000 -0.01372 -0.01279 1.01943 A22 1.95237 0.00040 0.00000 0.02924 0.02737 1.97974 A23 1.72074 -0.00196 0.00000 -0.02663 -0.02782 1.69292 A24 2.40343 0.00563 0.00000 0.05265 0.05186 2.45529 A25 1.04552 0.00321 0.00000 -0.03597 -0.03662 1.00890 A26 2.04830 0.00148 0.00000 0.02368 0.02315 2.07145 A27 2.09241 -0.00326 0.00000 -0.01043 -0.01251 2.07990 A28 1.68170 0.00055 0.00000 0.01313 0.01398 1.69568 A29 2.51004 -0.00329 0.00000 -0.04183 -0.04265 2.46740 A30 1.94912 0.00178 0.00000 0.02845 0.02852 1.97763 D1 -0.65094 -0.00106 0.00000 -0.00424 -0.00427 -0.65521 D2 3.06250 0.00371 0.00000 0.06501 0.06457 3.12707 D3 1.00581 0.00322 0.00000 0.03778 0.03753 1.04333 D4 3.13768 -0.00248 0.00000 -0.01075 -0.01037 3.12731 D5 0.56793 0.00229 0.00000 0.05850 0.05847 0.62640 D6 -1.48876 0.00181 0.00000 0.03127 0.03143 -1.45734 D7 1.46421 -0.00268 0.00000 -0.02944 -0.02954 1.43467 D8 -1.10554 0.00209 0.00000 0.03981 0.03930 -1.06624 D9 3.12096 0.00160 0.00000 0.01258 0.01225 3.13321 D10 -2.89499 0.00261 0.00000 0.02887 0.02938 -2.86561 D11 0.62285 0.00132 0.00000 0.01046 0.01047 0.63333 D12 -0.33395 0.00225 0.00000 0.00818 0.00815 -0.32580 D13 -3.09928 0.00096 0.00000 -0.01023 -0.01076 -3.11004 D14 2.05158 -0.00027 0.00000 -0.02621 -0.02634 2.02525 D15 -0.71376 -0.00156 0.00000 -0.04463 -0.04525 -0.75900 D16 -2.00383 0.00213 0.00000 -0.01302 -0.01337 -2.01720 D17 0.73094 0.00310 0.00000 0.02099 0.02058 0.75152 D18 0.32747 0.00112 0.00000 -0.00433 -0.00433 0.32315 D19 3.06225 0.00210 0.00000 0.02968 0.02962 3.09187 D20 2.84332 0.00026 0.00000 0.02688 0.02716 2.87048 D21 -0.70510 0.00123 0.00000 0.06089 0.06111 -0.64399 D22 0.65273 0.00007 0.00000 -0.01926 -0.01914 0.63358 D23 -3.04976 -0.00295 0.00000 -0.05399 -0.05332 -3.10308 D24 -0.77737 0.00336 0.00000 0.01467 0.01521 -0.76217 D25 -2.90005 0.00124 0.00000 0.01975 0.01945 -2.88059 D26 -0.31934 -0.00179 0.00000 -0.01498 -0.01473 -0.33407 D27 1.95304 0.00453 0.00000 0.05368 0.05380 2.00684 D28 0.73064 0.00444 0.00000 0.02719 0.02728 0.75792 D29 -0.68364 0.00274 0.00000 0.04796 0.04840 -0.63524 D30 3.13879 0.00201 0.00000 -0.02736 -0.02653 3.11226 D31 -2.03193 0.00265 0.00000 0.00643 0.00617 -2.02575 D32 2.83697 0.00095 0.00000 0.02720 0.02730 2.86427 D33 0.37622 0.00022 0.00000 -0.04812 -0.04763 0.32859 D34 3.13827 0.00158 0.00000 0.00356 0.00471 -3.14021 D35 -1.08493 0.00240 0.00000 0.02999 0.03062 -1.05431 D36 1.38329 0.00198 0.00000 0.05369 0.05377 1.43705 D37 1.05185 0.00144 0.00000 0.00384 0.00450 1.05635 D38 3.11184 0.00226 0.00000 0.03027 0.03041 -3.14093 D39 -0.70313 0.00184 0.00000 0.05398 0.05356 -0.64957 D40 -1.33102 -0.00370 0.00000 -0.08127 -0.08138 -1.41240 D41 0.72897 -0.00288 0.00000 -0.05484 -0.05547 0.67350 D42 -3.08600 -0.00330 0.00000 -0.03113 -0.03232 -3.11832 Item Value Threshold Converged? Maximum Force 0.015653 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.152920 0.001800 NO RMS Displacement 0.046730 0.001200 NO Predicted change in Energy=-4.565330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896531 1.122626 1.425271 2 1 0 0.228765 0.309975 1.643730 3 1 0 1.457179 1.462517 2.278842 4 6 0 -0.634453 2.227523 -1.107601 5 1 0 -1.185776 1.879652 -1.963903 6 1 0 0.024198 3.049924 -1.318093 7 6 0 -1.226767 2.153113 0.146226 8 1 0 -2.065954 1.492129 0.274953 9 6 0 1.491128 1.186277 0.168191 10 1 0 2.339556 1.836043 0.043291 11 6 0 -0.515791 2.540045 1.277045 12 1 0 0.157440 3.374286 1.203716 13 1 0 -0.973831 2.443758 2.245906 14 6 0 0.794352 0.794693 -0.965279 15 1 0 0.122101 -0.040733 -0.894584 16 1 0 1.268297 0.879741 -1.927930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.076307 1.800200 0.000000 4 C 3.159138 3.462941 4.053166 0.000000 5 H 4.049147 4.180889 5.015984 1.076208 0.000000 6 H 3.464316 4.039996 4.184643 1.074463 1.802954 7 C 2.684447 2.785364 3.496933 1.388688 2.128169 8 H 3.199387 2.921776 4.053260 2.121664 2.436671 9 C 1.392065 2.130418 2.128922 2.688853 3.491763 10 H 2.121592 3.057078 2.432242 3.212870 4.056931 11 C 2.006415 2.379503 2.461153 2.407964 3.374721 12 H 2.380193 3.096563 2.549525 2.698953 3.751263 13 H 2.432506 2.522277 2.621779 3.377566 4.252720 14 C 2.415100 2.713258 3.377817 2.028482 2.468864 15 H 2.708297 2.564647 3.756705 2.400569 2.557706 16 H 3.382478 3.763245 4.251145 2.471824 2.650206 6 7 8 9 10 6 H 0.000000 7 C 2.124479 0.000000 8 H 3.055038 1.075967 0.000000 9 C 2.798947 2.884823 3.571802 0.000000 10 H 2.947500 3.581869 4.424981 1.075930 0.000000 11 C 2.699316 1.390667 2.122574 2.662699 3.189165 12 H 2.546073 2.127341 3.057548 2.763769 2.911084 13 H 3.750412 2.134739 2.446014 3.460372 4.024843 14 C 2.409082 2.676876 3.194674 1.386935 2.118792 15 H 3.121074 2.777713 2.916344 2.123507 3.052705 16 H 2.574758 3.485533 4.042888 2.130104 2.438816 11 12 13 14 15 11 C 0.000000 12 H 1.074512 0.000000 13 H 1.075994 1.797726 0.000000 14 C 3.129016 3.429941 4.019651 0.000000 15 H 3.432680 4.008300 4.151679 1.074642 0.000000 16 H 4.026344 4.154993 4.989408 1.076362 1.796898 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 -1.132282 -1.068103 0.253447 2 1 0 -0.989721 -1.167424 1.313564 3 1 0 -1.592176 -1.927501 -0.203029 4 6 0 1.143010 1.063144 -0.257418 5 1 0 1.591490 1.927540 0.200741 6 1 0 1.011661 1.152011 -1.320113 7 6 0 1.404706 -0.190993 0.278407 8 1 0 1.783005 -0.246610 1.284142 9 6 0 -1.400606 0.191568 -0.274829 10 1 0 -1.792918 0.246433 -1.275183 11 6 0 0.791997 -1.319098 -0.256311 12 1 0 0.630828 -1.365417 -1.317657 13 1 0 0.975710 -2.280351 0.190908 14 6 0 -0.801896 1.324290 0.256279 15 1 0 -0.641699 1.373496 1.317774 16 1 0 -1.005753 2.282978 -0.188595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5962501 4.0291836 2.4705693 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 231.7436041319 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) = -231.619202446 A.U. after 14 cycles Convg = 0.3531D-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 -0.001605523 0.000274973 -0.001635674 2 1 0.000353815 -0.000551503 -0.000269729 3 1 -0.000726488 0.000694602 0.000061944 4 6 -0.002737651 0.001439328 0.001119445 5 1 0.000700626 -0.000283164 -0.000157528 6 1 0.001024510 -0.001111957 -0.000242225 7 6 0.001798245 -0.002146433 -0.000777808 8 1 -0.000196275 0.000390949 -0.000088472 9 6 0.000199520 0.000985099 -0.000652329 10 1 0.000121020 -0.000059089 0.000036025 11 6 0.002249067 0.000860387 0.003620597 12 1 -0.000501874 0.000447796 -0.000300652 13 1 -0.001159796 0.000371815 -0.000362237 14 6 0.001500153 -0.003463766 -0.000752764 15 1 -0.000899567 0.000864713 0.000164223 16 1 -0.000119783 0.001286250 0.000237184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003620597 RMS 0.001206698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002101700 RMS 0.000563601 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 12 13 14 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 --- -0.19178 0.00602 0.00830 0.00950 0.01363 Eigenvalues --- 0.01585 0.01756 0.01906 0.02057 0.02087 Eigenvalues --- 0.02406 0.02614 0.03272 0.04706 0.05118 Eigenvalues --- 0.05180 0.06138 0.06936 0.07173 0.07263 Eigenvalues --- 0.07629 0.08372 0.09954 0.11784 0.13522 Eigenvalues --- 0.15010 0.15525 0.26166 0.31436 0.34034 Eigenvalues --- 0.35162 0.35304 0.35342 0.35494 0.35593 Eigenvalues --- 0.35664 0.35761 0.35834 0.35856 0.36019 Eigenvalues --- 0.45944 0.476871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A21 A9 A6 R9 1 0.28179 -0.25518 0.25322 -0.24106 -0.23439 R11 R4 D33 D23 R7 1 0.19891 -0.19008 0.18413 0.18342 0.17782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00125 0.00115 -0.00269 -0.19178 2 R2 -0.00173 -0.00072 0.00018 0.00602 3 R3 0.65966 -0.03034 0.00039 0.00830 4 R4 -0.02949 -0.19008 0.00018 0.00950 5 R5 -0.00173 -0.00098 0.00047 0.01363 6 R6 -0.00125 -0.00128 0.00018 0.01585 7 R7 -0.03007 0.17782 0.00002 0.01756 8 R8 0.00005 0.00095 0.00024 0.01906 9 R9 0.02967 -0.23439 -0.00061 0.02057 10 R10 0.00005 -0.00150 0.00029 0.02087 11 R11 0.03007 0.19891 -0.00022 0.02406 12 R12 0.00137 0.00379 0.00070 0.02614 13 R13 0.00184 0.00484 0.00082 0.03272 14 R14 -0.65593 -0.07408 -0.00081 0.04706 15 R15 0.00137 -0.00421 -0.00237 0.05118 16 R16 0.00184 0.00135 0.00035 0.05180 17 A1 0.01707 -0.01526 -0.00045 0.06138 18 A2 -0.00667 -0.03666 0.00008 0.06936 19 A3 0.01456 -0.00591 0.00010 0.07173 20 A4 0.01301 0.07182 0.00097 0.07263 21 A5 0.00173 0.14050 -0.00023 0.07629 22 A6 -0.07296 -0.24106 -0.00131 0.08372 23 A7 0.01376 -0.08416 -0.00021 0.09954 24 A8 -0.00712 0.03882 -0.00018 0.11784 25 A9 -0.07363 0.25322 0.00149 0.13522 26 A10 0.01705 0.00675 0.00048 0.15010 27 A11 0.00144 -0.12308 0.00015 0.15525 28 A12 0.01455 0.00312 0.00067 0.26166 29 A13 -0.01120 -0.06816 0.00085 0.31436 30 A14 0.00026 -0.00762 0.00040 0.34034 31 A15 0.01120 0.06827 -0.00011 0.35162 32 A16 -0.01042 0.05489 -0.00023 0.35304 33 A17 -0.00034 -0.03301 0.00009 0.35342 34 A18 0.01098 -0.02843 -0.00023 0.35494 35 A19 -0.01394 0.02171 -0.00019 0.35593 36 A20 -0.00187 0.12256 0.00035 0.35664 37 A21 0.07430 -0.25518 -0.00023 0.35761 38 A22 -0.01719 -0.01730 -0.00010 0.35834 39 A23 0.00703 0.01040 -0.00043 0.35856 40 A24 -0.01510 0.02802 -0.00009 0.36019 41 A25 0.07384 0.28179 0.00111 0.45944 42 A26 -0.01434 -0.00804 0.00187 0.47687 43 A27 -0.00249 -0.13977 0.000001000.00000 44 A28 0.00687 -0.01804 0.000001000.00000 45 A29 -0.01404 -0.02788 0.000001000.00000 46 A30 -0.01685 0.01552 0.000001000.00000 47 D1 0.05130 -0.11611 0.000001000.00000 48 D2 0.00014 -0.06266 0.000001000.00000 49 D3 -0.03747 0.01218 0.000001000.00000 50 D4 -0.00005 -0.13093 0.000001000.00000 51 D5 -0.05121 -0.07748 0.000001000.00000 52 D6 -0.08883 -0.00265 0.000001000.00000 53 D7 0.08869 -0.04789 0.000001000.00000 54 D8 0.03753 0.00557 0.000001000.00000 55 D9 -0.00008 0.08040 0.000001000.00000 56 D10 -0.00646 -0.07275 0.000001000.00000 57 D11 -0.00936 -0.04701 0.000001000.00000 58 D12 0.05832 0.13353 0.000001000.00000 59 D13 0.05542 0.15927 0.000001000.00000 60 D14 0.06265 0.13556 0.000001000.00000 61 D15 0.05976 0.16130 0.000001000.00000 62 D16 -0.06346 0.15233 0.000001000.00000 63 D17 -0.06033 0.14446 0.000001000.00000 64 D18 -0.05873 0.13344 0.000001000.00000 65 D19 -0.05561 0.12556 0.000001000.00000 66 D20 0.00613 -0.06706 0.000001000.00000 67 D21 0.00926 -0.07493 0.000001000.00000 68 D22 0.00705 -0.04046 0.000001000.00000 69 D23 -0.05840 0.18342 0.000001000.00000 70 D24 -0.06196 0.13105 0.000001000.00000 71 D25 0.00548 -0.07695 0.000001000.00000 72 D26 -0.05998 0.14693 0.000001000.00000 73 D27 -0.06354 0.09456 0.000001000.00000 74 D28 0.06202 0.11643 0.000001000.00000 75 D29 -0.00729 -0.05350 0.000001000.00000 76 D30 0.05796 0.17495 0.000001000.00000 77 D31 0.06339 0.12561 0.000001000.00000 78 D32 -0.00592 -0.04432 0.000001000.00000 79 D33 0.05933 0.18413 0.000001000.00000 80 D34 0.00094 0.08634 0.000001000.00000 81 D35 -0.03643 0.02868 0.000001000.00000 82 D36 -0.08838 -0.02523 0.000001000.00000 83 D37 0.03747 0.01410 0.000001000.00000 84 D38 0.00011 -0.04356 0.000001000.00000 85 D39 -0.05185 -0.09747 0.000001000.00000 86 D40 0.08896 -0.01582 0.000001000.00000 87 D41 0.05160 -0.07348 0.000001000.00000 88 D42 -0.00036 -0.12738 0.000001000.00000 RFO step: Lambda0=3.777844960D-05 Lambda=-3.08021075D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01304342 RMS(Int)= 0.00010126 Iteration 2 RMS(Cart)= 0.00008948 RMS(Int)= 0.00004665 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00014 0.00000 -0.00004 -0.00004 2.03002 R2 2.03393 -0.00011 0.00000 -0.00081 -0.00081 2.03311 R3 5.96990 -0.00204 0.00000 -0.01466 -0.01468 5.95523 R4 2.63062 0.00035 0.00000 -0.00710 -0.00710 2.62352 R5 2.03374 -0.00014 0.00000 -0.00070 -0.00070 2.03303 R6 2.03044 -0.00018 0.00000 -0.00067 -0.00067 2.02977 R7 2.62424 0.00012 0.00000 0.00290 0.00290 2.62714 R8 2.03328 -0.00010 0.00000 -0.00012 -0.00012 2.03317 R9 2.62798 0.00210 0.00000 -0.00425 -0.00424 2.62374 R10 2.03321 0.00006 0.00000 -0.00032 -0.00032 2.03290 R11 2.62093 -0.00066 0.00000 0.00404 0.00404 2.62497 R12 2.03053 0.00005 0.00000 -0.00035 -0.00035 2.03019 R13 2.03333 0.00013 0.00000 -0.00022 -0.00022 2.03312 R14 5.91298 0.00090 0.00000 0.02263 0.02263 5.93561 R15 2.03078 -0.00010 0.00000 -0.00097 -0.00097 2.02981 R16 2.03403 -0.00016 0.00000 -0.00096 -0.00096 2.03306 A1 1.98385 0.00034 0.00000 0.00810 0.00798 1.99184 A2 1.69751 0.00012 0.00000 -0.00572 -0.00576 1.69175 A3 2.07571 0.00013 0.00000 0.00002 -0.00002 2.07569 A4 2.46201 -0.00061 0.00000 -0.01041 -0.01040 2.45160 A5 2.07056 -0.00052 0.00000 0.00338 0.00337 2.07394 A6 1.00864 0.00057 0.00000 -0.00211 -0.00211 1.00653 A7 2.45458 0.00001 0.00000 -0.01248 -0.01254 2.44204 A8 1.69884 0.00001 0.00000 -0.00041 -0.00046 1.69837 A9 1.00518 -0.00128 0.00000 -0.00092 -0.00082 1.00436 A10 1.98839 -0.00024 0.00000 0.00103 0.00085 1.98924 A11 2.07439 0.00114 0.00000 0.00454 0.00451 2.07889 A12 2.07072 -0.00012 0.00000 0.00712 0.00706 2.07778 A13 2.06417 -0.00030 0.00000 -0.00569 -0.00570 2.05847 A14 2.09579 0.00078 0.00000 0.00988 0.00985 2.10564 A15 2.06279 -0.00026 0.00000 -0.00149 -0.00148 2.06130 A16 2.05925 0.00013 0.00000 0.00448 0.00446 2.06370 A17 2.10657 -0.00047 0.00000 -0.00921 -0.00918 2.09739 A18 2.06212 0.00027 0.00000 0.00300 0.00297 2.06509 A19 2.07242 -0.00012 0.00000 -0.00193 -0.00196 2.07045 A20 2.08249 0.00001 0.00000 -0.00088 -0.00088 2.08161 A21 1.01943 -0.00048 0.00000 -0.01570 -0.01565 1.00377 A22 1.97974 -0.00010 0.00000 0.00558 0.00557 1.98531 A23 1.69292 0.00038 0.00000 0.00259 0.00256 1.69548 A24 2.45529 0.00019 0.00000 0.00114 0.00101 2.45631 A25 1.00890 -0.00110 0.00000 0.00316 0.00319 1.01209 A26 2.07145 0.00015 0.00000 0.00314 0.00311 2.07456 A27 2.07990 0.00038 0.00000 -0.00198 -0.00198 2.07791 A28 1.69568 -0.00020 0.00000 -0.00484 -0.00491 1.69077 A29 2.46740 -0.00029 0.00000 -0.01885 -0.01890 2.44850 A30 1.97763 0.00039 0.00000 0.01237 0.01218 1.98981 D1 -0.65521 0.00004 0.00000 -0.00204 -0.00201 -0.65722 D2 3.12707 0.00059 0.00000 0.01944 0.01943 -3.13669 D3 1.04333 0.00046 0.00000 0.01042 0.01044 1.05378 D4 3.12731 0.00009 0.00000 0.01035 0.01035 3.13766 D5 0.62640 0.00063 0.00000 0.03184 0.03179 0.65819 D6 -1.45734 0.00051 0.00000 0.02282 0.02281 -1.43453 D7 1.43467 0.00000 0.00000 0.00217 0.00221 1.43688 D8 -1.06624 0.00054 0.00000 0.02366 0.02365 -1.04259 D9 3.13321 0.00042 0.00000 0.01463 0.01466 -3.13531 D10 -2.86561 0.00012 0.00000 -0.01529 -0.01533 -2.88094 D11 0.63333 0.00028 0.00000 -0.01058 -0.01059 0.62274 D12 -0.32580 0.00013 0.00000 0.00781 0.00784 -0.31796 D13 -3.11004 0.00029 0.00000 0.01252 0.01258 -3.09747 D14 2.02525 -0.00034 0.00000 -0.00607 -0.00605 2.01920 D15 -0.75900 -0.00017 0.00000 -0.00136 -0.00131 -0.76031 D16 -2.01720 -0.00025 0.00000 0.01342 0.01345 -2.00374 D17 0.75152 0.00034 0.00000 0.02102 0.02107 0.77259 D18 0.32315 -0.00083 0.00000 -0.00321 -0.00325 0.31990 D19 3.09187 -0.00025 0.00000 0.00439 0.00436 3.09623 D20 2.87048 0.00051 0.00000 0.01987 0.01990 2.89038 D21 -0.64399 0.00109 0.00000 0.02746 0.02751 -0.61648 D22 0.63358 -0.00024 0.00000 -0.01140 -0.01140 0.62218 D23 -3.10308 -0.00065 0.00000 -0.00454 -0.00461 -3.10770 D24 -0.76217 -0.00052 0.00000 -0.00583 -0.00585 -0.76802 D25 -2.88059 0.00033 0.00000 -0.00470 -0.00466 -2.88525 D26 -0.33407 -0.00007 0.00000 0.00216 0.00213 -0.33194 D27 2.00684 0.00006 0.00000 0.00087 0.00089 2.00773 D28 0.75792 -0.00043 0.00000 0.01031 0.01028 0.76821 D29 -0.63524 0.00069 0.00000 0.01708 0.01711 -0.61813 D30 3.11226 -0.00108 0.00000 -0.01101 -0.01106 3.10120 D31 -2.02575 -0.00024 0.00000 0.01474 0.01473 -2.01102 D32 2.86427 0.00088 0.00000 0.02151 0.02156 2.88582 D33 0.32859 -0.00089 0.00000 -0.00658 -0.00661 0.32198 D34 -3.14021 -0.00021 0.00000 0.00371 0.00367 -3.13654 D35 -1.05431 0.00033 0.00000 0.00996 0.00991 -1.04440 D36 1.43705 0.00031 0.00000 -0.00547 -0.00545 1.43160 D37 1.05635 0.00007 0.00000 0.00440 0.00436 1.06072 D38 -3.14093 0.00062 0.00000 0.01065 0.01061 -3.13032 D39 -0.64957 0.00060 0.00000 -0.00478 -0.00476 -0.65433 D40 -1.41240 -0.00082 0.00000 -0.01610 -0.01611 -1.42851 D41 0.67350 -0.00028 0.00000 -0.00985 -0.00987 0.66363 D42 -3.11832 -0.00030 0.00000 -0.02528 -0.02523 3.13963 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.033925 0.001800 NO RMS Displacement 0.013039 0.001200 NO Predicted change in Energy=-1.366114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899371 1.110274 1.418829 2 1 0 0.229377 0.296933 1.627588 3 1 0 1.449370 1.457906 2.275664 4 6 0 -0.626554 2.221814 -1.104496 5 1 0 -1.172741 1.864387 -1.959685 6 1 0 0.042150 3.033779 -1.321880 7 6 0 -1.216115 2.150957 0.152532 8 1 0 -2.050645 1.484173 0.281102 9 6 0 1.493070 1.186667 0.166197 10 1 0 2.334511 1.845124 0.040988 11 6 0 -0.519875 2.553170 1.284432 12 1 0 0.149748 3.389678 1.206686 13 1 0 -0.985914 2.459445 2.249595 14 6 0 0.788901 0.794748 -0.965207 15 1 0 0.109691 -0.034144 -0.891943 16 1 0 1.252631 0.896658 -1.930621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075877 1.804506 0.000000 4 C 3.151371 3.449937 4.039616 0.000000 5 H 4.034438 4.158290 4.997887 1.075836 0.000000 6 H 3.456325 4.027995 4.172046 1.074108 1.802841 7 C 2.676156 2.775364 3.477473 1.390224 2.132009 8 H 3.183837 2.901907 4.028532 2.119441 2.436473 9 C 1.388309 2.127019 2.127283 2.679365 3.476382 10 H 2.120867 3.057087 2.434582 3.197176 4.037806 11 C 2.028366 2.402029 2.461720 2.414157 3.380081 12 H 2.408863 3.122271 2.561928 2.703352 3.755182 13 H 2.462667 2.557398 2.633319 3.381646 4.255236 14 C 2.407361 2.698791 3.373313 2.014803 2.445640 15 H 2.696842 2.544007 3.748958 2.382558 2.527672 16 H 3.374795 3.750676 4.248122 2.443328 2.611470 6 7 8 9 10 6 H 0.000000 7 C 2.129906 0.000000 8 H 3.057879 1.075905 0.000000 9 C 2.780533 2.875713 3.558038 0.000000 10 H 2.919799 3.565518 4.406533 1.075762 0.000000 11 C 2.709192 1.388425 2.119595 2.677634 3.192961 12 H 2.555756 2.123971 3.054404 2.782156 2.918508 13 H 3.760613 2.132095 2.441264 3.479349 4.034917 14 C 2.387072 2.666220 3.176730 1.389075 2.122411 15 H 3.098639 2.761043 2.889355 2.126917 3.058076 16 H 2.530438 3.465183 4.018522 2.130390 2.440757 11 12 13 14 15 11 C 0.000000 12 H 1.074330 0.000000 13 H 1.075879 1.800755 0.000000 14 C 3.140990 3.443733 4.031889 0.000000 15 H 3.439063 4.016019 4.157835 1.074130 0.000000 16 H 4.027700 4.156223 4.992753 1.075851 1.803207 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 -1.037302 -1.157504 0.260088 2 1 0 -0.887186 -1.232234 1.321161 3 1 0 -1.402660 -2.060337 -0.196988 4 6 0 1.033827 1.161264 -0.254575 5 1 0 1.390842 2.064019 0.209102 6 1 0 0.884805 1.244733 -1.315015 7 6 0 1.406397 -0.066750 0.280119 8 1 0 1.778198 -0.085152 1.289573 9 6 0 -1.410988 0.065278 -0.280808 10 1 0 -1.793194 0.081667 -1.286250 11 6 0 0.921106 -1.250255 -0.259819 12 1 0 0.772676 -1.308552 -1.322247 13 1 0 1.198856 -2.186844 0.190925 14 6 0 -0.913729 1.246678 0.254503 15 1 0 -0.752862 1.308216 1.314734 16 1 0 -1.185349 2.182220 -0.202048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916748 4.0387756 2.4763693 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 231.8545312446 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) = -231.619248763 A.U. after 14 cycles Convg = 0.3767D-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 0.001766511 0.001068754 -0.000101350 2 1 -0.000129763 0.000400191 0.000212491 3 1 -0.000387211 -0.000295154 0.000471490 4 6 0.001488097 -0.001350882 0.001182803 5 1 -0.000393773 0.000517567 0.000043270 6 1 -0.000586402 0.000612547 0.000040282 7 6 -0.000632586 -0.000033350 0.000273375 8 1 -0.000541491 0.000514603 0.000030466 9 6 -0.000907192 0.000148120 0.000733553 10 1 0.000248772 -0.000380561 -0.000057701 11 6 -0.001030287 0.000564397 -0.000898804 12 1 0.000796509 -0.000549732 0.000267333 13 1 -0.000158650 -0.000494227 -0.000142182 14 6 -0.000549301 0.000668714 -0.001831758 15 1 0.000725706 -0.000650282 -0.000166842 16 1 0.000291059 -0.000740707 -0.000056427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831758 RMS 0.000697768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001448666 RMS 0.000441012 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 11 12 13 14 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 --- -0.19234 0.00395 0.00830 0.00887 0.01362 Eigenvalues --- 0.01585 0.01773 0.01946 0.02065 0.02132 Eigenvalues --- 0.02441 0.02572 0.04336 0.04811 0.05110 Eigenvalues --- 0.05457 0.06144 0.07160 0.07198 0.07303 Eigenvalues --- 0.07696 0.08464 0.09738 0.11803 0.14089 Eigenvalues --- 0.15038 0.15862 0.26076 0.31577 0.34076 Eigenvalues --- 0.35163 0.35309 0.35344 0.35496 0.35596 Eigenvalues --- 0.35674 0.35764 0.35837 0.35869 0.36035 Eigenvalues --- 0.45849 0.479681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A21 A9 A6 R9 1 0.27517 -0.25520 0.25198 -0.24052 -0.23595 R11 R4 D23 D30 D33 1 0.20099 -0.18992 0.18665 0.18257 0.18170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00129 0.00074 0.00032 -0.19234 2 R2 -0.00177 -0.00111 -0.00012 0.00395 3 R3 0.65838 -0.03517 -0.00014 0.00830 4 R4 -0.02990 -0.18992 -0.00020 0.00887 5 R5 -0.00177 -0.00148 0.00016 0.01362 6 R6 -0.00129 -0.00153 0.00006 0.01585 7 R7 -0.02967 0.17511 0.00003 0.01773 8 R8 0.00002 0.00105 -0.00016 0.01946 9 R9 0.03018 -0.23595 -0.00023 0.02065 10 R10 0.00002 -0.00141 -0.00035 0.02132 11 R11 0.02956 0.20099 0.00023 0.02441 12 R12 0.00134 0.00347 0.00021 0.02572 13 R13 0.00181 0.00492 0.00120 0.04336 14 R14 -0.65706 -0.05542 -0.00070 0.04811 15 R15 0.00134 -0.00423 -0.00030 0.05110 16 R16 0.00181 0.00104 -0.00078 0.05457 17 A1 0.01708 -0.01569 0.00002 0.06144 18 A2 -0.00701 -0.04105 0.00041 0.07160 19 A3 0.01379 -0.00866 -0.00057 0.07198 20 A4 0.01424 0.06970 0.00074 0.07303 21 A5 0.00111 0.14492 -0.00068 0.07696 22 A6 -0.07339 -0.24052 0.00075 0.08464 23 A7 0.01444 -0.08481 0.00023 0.09738 24 A8 -0.00678 0.03776 0.00038 0.11803 25 A9 -0.07352 0.25198 -0.00180 0.14089 26 A10 0.01714 0.00620 -0.00060 0.15038 27 A11 0.00039 -0.11962 0.00114 0.15862 28 A12 0.01384 0.00613 0.00025 0.26076 29 A13 -0.01058 -0.06781 0.00109 0.31577 30 A14 -0.00018 -0.00386 0.00035 0.34076 31 A15 0.01085 0.06755 0.00006 0.35163 32 A16 -0.01074 0.05479 0.00022 0.35309 33 A17 0.00019 -0.02780 -0.00022 0.35344 34 A18 0.01062 -0.03043 0.00014 0.35496 35 A19 -0.01394 0.03112 -0.00004 0.35596 36 A20 -0.00161 0.12153 -0.00035 0.35674 37 A21 0.07374 -0.25520 -0.00007 0.35764 38 A22 -0.01698 -0.01429 0.00018 0.35837 39 A23 0.00724 0.00585 0.00002 0.35869 40 A24 -0.01453 0.01870 0.00027 0.36035 41 A25 0.07368 0.27517 -0.00033 0.45849 42 A26 -0.01364 -0.00635 -0.00223 0.47968 43 A27 -0.00102 -0.13314 0.000001000.00000 44 A28 0.00704 -0.01816 0.000001000.00000 45 A29 -0.01476 -0.02690 0.000001000.00000 46 A30 -0.01723 0.01544 0.000001000.00000 47 D1 0.05060 -0.11968 0.000001000.00000 48 D2 -0.00008 -0.06632 0.000001000.00000 49 D3 -0.03725 0.00609 0.000001000.00000 50 D4 -0.00028 -0.11831 0.000001000.00000 51 D5 -0.05097 -0.06495 0.000001000.00000 52 D6 -0.08813 0.00746 0.000001000.00000 53 D7 0.08834 -0.04891 0.000001000.00000 54 D8 0.03766 0.00445 0.000001000.00000 55 D9 0.00050 0.07685 0.000001000.00000 56 D10 -0.00593 -0.07941 0.000001000.00000 57 D11 -0.00831 -0.06292 0.000001000.00000 58 D12 0.05883 0.13898 0.000001000.00000 59 D13 0.05645 0.15547 0.000001000.00000 60 D14 0.06409 0.13442 0.000001000.00000 61 D15 0.06171 0.15091 0.000001000.00000 62 D16 -0.06376 0.14562 0.000001000.00000 63 D17 -0.06127 0.14685 0.000001000.00000 64 D18 -0.05892 0.12810 0.000001000.00000 65 D19 -0.05642 0.12933 0.000001000.00000 66 D20 0.00598 -0.07315 0.000001000.00000 67 D21 0.00848 -0.07192 0.000001000.00000 68 D22 0.00759 -0.06109 0.000001000.00000 69 D23 -0.05741 0.18665 0.000001000.00000 70 D24 -0.06218 0.12547 0.000001000.00000 71 D25 0.00573 -0.08746 0.000001000.00000 72 D26 -0.05928 0.16028 0.000001000.00000 73 D27 -0.06404 0.09910 0.000001000.00000 74 D28 0.06201 0.12304 0.000001000.00000 75 D29 -0.00754 -0.04334 0.000001000.00000 76 D30 0.05738 0.18257 0.000001000.00000 77 D31 0.06398 0.12217 0.000001000.00000 78 D32 -0.00557 -0.04422 0.000001000.00000 79 D33 0.05935 0.18170 0.000001000.00000 80 D34 -0.00049 0.08126 0.000001000.00000 81 D35 -0.03765 0.02493 0.000001000.00000 82 D36 -0.08853 -0.02375 0.000001000.00000 83 D37 0.03706 -0.00762 0.000001000.00000 84 D38 -0.00010 -0.06395 0.000001000.00000 85 D39 -0.05098 -0.11263 0.000001000.00000 86 D40 0.08831 -0.01985 0.000001000.00000 87 D41 0.05115 -0.07619 0.000001000.00000 88 D42 0.00027 -0.12487 0.000001000.00000 RFO step: Lambda0=5.179681377D-07 Lambda=-1.60414314D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00933802 RMS(Int)= 0.00004499 Iteration 2 RMS(Cart)= 0.00004779 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00018 0.00000 -0.00036 -0.00036 2.02966 R2 2.03311 0.00008 0.00000 -0.00012 -0.00012 2.03300 R3 5.95523 0.00022 0.00000 -0.00967 -0.00968 5.94555 R4 2.62352 0.00001 0.00000 -0.00016 -0.00016 2.62337 R5 2.03303 -0.00001 0.00000 0.00008 0.00008 2.03311 R6 2.02977 0.00009 0.00000 0.00010 0.00010 2.02987 R7 2.62714 -0.00086 0.00000 -0.00214 -0.00213 2.62501 R8 2.03317 0.00010 0.00000 0.00030 0.00030 2.03346 R9 2.62374 -0.00145 0.00000 0.00048 0.00049 2.62423 R10 2.03290 -0.00003 0.00000 0.00026 0.00026 2.03316 R11 2.62497 0.00116 0.00000 0.00155 0.00156 2.62653 R12 2.03019 0.00005 0.00000 -0.00042 -0.00042 2.02977 R13 2.03312 -0.00002 0.00000 0.00020 0.00020 2.03332 R14 5.93561 0.00097 0.00000 0.01880 0.01880 5.95441 R15 2.02981 0.00003 0.00000 0.00022 0.00022 2.03004 R16 2.03306 0.00011 0.00000 -0.00003 -0.00003 2.03304 A1 1.99184 -0.00023 0.00000 -0.00274 -0.00280 1.98904 A2 1.69175 -0.00008 0.00000 -0.00118 -0.00121 1.69054 A3 2.07569 -0.00015 0.00000 0.00125 0.00124 2.07693 A4 2.45160 0.00015 0.00000 -0.00369 -0.00371 2.44789 A5 2.07394 0.00036 0.00000 0.00717 0.00717 2.08111 A6 1.00653 0.00007 0.00000 -0.00022 -0.00019 1.00634 A7 2.44204 0.00063 0.00000 0.01437 0.01439 2.45643 A8 1.69837 -0.00039 0.00000 -0.00698 -0.00698 1.69139 A9 1.00436 0.00067 0.00000 0.00523 0.00521 1.00957 A10 1.98924 -0.00002 0.00000 -0.00246 -0.00250 1.98674 A11 2.07889 -0.00051 0.00000 -0.00194 -0.00199 2.07690 A12 2.07778 0.00004 0.00000 -0.00319 -0.00320 2.07458 A13 2.05847 0.00033 0.00000 0.00274 0.00273 2.06121 A14 2.10564 -0.00049 0.00000 -0.00265 -0.00265 2.10300 A15 2.06130 0.00008 0.00000 0.00037 0.00037 2.06167 A16 2.06370 -0.00044 0.00000 -0.00235 -0.00236 2.06135 A17 2.09739 0.00105 0.00000 0.00733 0.00734 2.10473 A18 2.06509 -0.00049 0.00000 -0.00393 -0.00394 2.06114 A19 2.07045 0.00034 0.00000 0.00466 0.00468 2.07513 A20 2.08161 -0.00059 0.00000 -0.00599 -0.00600 2.07561 A21 1.00377 0.00072 0.00000 0.00509 0.00511 1.00888 A22 1.98531 0.00035 0.00000 0.00375 0.00374 1.98905 A23 1.69548 -0.00062 0.00000 -0.00713 -0.00714 1.68834 A24 2.45631 -0.00002 0.00000 0.00102 0.00103 2.45733 A25 1.01209 -0.00026 0.00000 -0.00755 -0.00754 1.00455 A26 2.07456 0.00001 0.00000 -0.00033 -0.00031 2.07425 A27 2.07791 0.00014 0.00000 0.00179 0.00179 2.07970 A28 1.69077 0.00027 0.00000 0.00596 0.00595 1.69672 A29 2.44850 0.00055 0.00000 0.00074 0.00073 2.44922 A30 1.98981 -0.00048 0.00000 -0.00226 -0.00227 1.98754 D1 -0.65722 -0.00008 0.00000 -0.00165 -0.00165 -0.65887 D2 -3.13669 -0.00031 0.00000 -0.00619 -0.00619 3.14030 D3 1.05378 -0.00047 0.00000 -0.00581 -0.00580 1.04798 D4 3.13766 0.00037 0.00000 0.01398 0.01396 -3.13156 D5 0.65819 0.00014 0.00000 0.00944 0.00942 0.66761 D6 -1.43453 -0.00002 0.00000 0.00981 0.00982 -1.42471 D7 1.43688 -0.00022 0.00000 0.00068 0.00068 1.43756 D8 -1.04259 -0.00046 0.00000 -0.00385 -0.00386 -1.04645 D9 -3.13531 -0.00061 0.00000 -0.00348 -0.00346 -3.13877 D10 -2.88094 0.00009 0.00000 -0.00910 -0.00910 -2.89004 D11 0.62274 -0.00016 0.00000 -0.01143 -0.01144 0.61130 D12 -0.31796 -0.00002 0.00000 0.00054 0.00055 -0.31741 D13 -3.09747 -0.00027 0.00000 -0.00180 -0.00179 -3.09926 D14 2.01920 0.00004 0.00000 -0.00640 -0.00639 2.01280 D15 -0.76031 -0.00021 0.00000 -0.00873 -0.00873 -0.76904 D16 -2.00374 -0.00066 0.00000 -0.01188 -0.01187 -2.01561 D17 0.77259 -0.00087 0.00000 -0.01038 -0.01037 0.76222 D18 0.31990 0.00038 0.00000 0.00687 0.00686 0.32676 D19 3.09623 0.00017 0.00000 0.00838 0.00836 3.10459 D20 2.89038 -0.00056 0.00000 -0.00828 -0.00827 2.88211 D21 -0.61648 -0.00077 0.00000 -0.00678 -0.00676 -0.62325 D22 0.62218 -0.00001 0.00000 -0.00383 -0.00384 0.61834 D23 -3.10770 0.00031 0.00000 0.00183 0.00184 -3.10586 D24 -0.76802 0.00061 0.00000 0.00594 0.00594 -0.76208 D25 -2.88525 -0.00017 0.00000 -0.00185 -0.00185 -2.88710 D26 -0.33194 0.00015 0.00000 0.00382 0.00382 -0.32812 D27 2.00773 0.00045 0.00000 0.00793 0.00793 2.01566 D28 0.76821 -0.00015 0.00000 -0.00038 -0.00038 0.76783 D29 -0.61813 -0.00033 0.00000 -0.00361 -0.00361 -0.62174 D30 3.10120 0.00042 0.00000 -0.00139 -0.00139 3.09982 D31 -2.01102 -0.00041 0.00000 -0.00304 -0.00304 -2.01406 D32 2.88582 -0.00059 0.00000 -0.00627 -0.00626 2.87956 D33 0.32198 0.00016 0.00000 -0.00405 -0.00404 0.31793 D34 -3.13654 0.00009 0.00000 -0.00859 -0.00860 3.13805 D35 -1.04440 -0.00002 0.00000 -0.01120 -0.01122 -1.05562 D36 1.43160 0.00039 0.00000 -0.00266 -0.00267 1.42893 D37 1.06072 -0.00058 0.00000 -0.01781 -0.01781 1.04291 D38 -3.13032 -0.00069 0.00000 -0.02043 -0.02043 3.13243 D39 -0.65433 -0.00028 0.00000 -0.01189 -0.01188 -0.66621 D40 -1.42851 -0.00004 0.00000 -0.01312 -0.01312 -1.44163 D41 0.66363 -0.00014 0.00000 -0.01574 -0.01574 0.64789 D42 3.13963 0.00027 0.00000 -0.00720 -0.00719 3.13244 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.029005 0.001800 NO RMS Displacement 0.009345 0.001200 NO Predicted change in Energy=-8.028662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901271 1.115926 1.417645 2 1 0 0.228601 0.306249 1.631000 3 1 0 1.445817 1.469214 2.275570 4 6 0 -0.627258 2.220797 -1.100639 5 1 0 -1.178993 1.876391 -1.957658 6 1 0 0.044225 3.031625 -1.313916 7 6 0 -1.220477 2.153624 0.153620 8 1 0 -2.062711 1.496179 0.281360 9 6 0 1.491416 1.187832 0.163161 10 1 0 2.329693 1.849883 0.034551 11 6 0 -0.520661 2.548608 1.286177 12 1 0 0.160633 3.375776 1.213133 13 1 0 -0.992591 2.454800 2.248586 14 6 0 0.794638 0.786161 -0.970410 15 1 0 0.123561 -0.049493 -0.897277 16 1 0 1.259811 0.887995 -1.935121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074049 0.000000 3 H 1.075815 1.802657 0.000000 4 C 3.146251 3.443811 4.032531 0.000000 5 H 4.037137 4.162347 4.997564 1.075877 0.000000 6 H 3.444686 4.016740 4.158125 1.074159 1.801452 7 C 2.678879 2.774035 3.475660 1.389095 2.129807 8 H 3.197018 2.913344 4.035761 2.120263 2.436949 9 C 1.388226 2.127544 2.131555 2.674507 3.478948 10 H 2.119442 3.057131 2.438917 3.189011 4.034908 11 C 2.022809 2.389241 2.451740 2.411579 3.377535 12 H 2.386901 3.098585 2.532874 2.703384 3.754553 13 H 2.463689 2.547350 2.630199 3.377207 4.249917 14 C 2.413073 2.705189 3.380382 2.024086 2.461398 15 H 2.705901 2.555342 3.757898 2.399854 2.555402 16 H 3.379577 3.757531 4.254684 2.456370 2.631578 6 7 8 9 10 6 H 0.000000 7 C 2.126974 0.000000 8 H 3.056415 1.076062 0.000000 9 C 2.770504 2.878751 3.569435 0.000000 10 H 2.904866 3.565129 4.413529 1.075900 0.000000 11 C 2.704235 1.388683 2.120184 2.676067 3.190503 12 H 2.553031 2.126896 3.056851 2.767765 2.902108 13 H 3.754882 2.128737 2.435998 3.482025 4.038001 14 C 2.392326 2.682179 3.199295 1.389901 2.120813 15 H 3.110172 2.786494 2.925418 2.127565 3.056625 16 H 2.541397 3.480874 4.040028 2.132213 2.439156 11 12 13 14 15 11 C 0.000000 12 H 1.074106 0.000000 13 H 1.075987 1.802855 0.000000 14 C 3.150939 3.446146 4.042335 0.000000 15 H 3.454363 4.023391 4.172977 1.074249 0.000000 16 H 4.037881 4.160379 5.003159 1.075836 1.801962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948595 -1.229308 0.257332 2 1 0 -0.787476 -1.296118 1.317124 3 1 0 -1.240700 -2.158400 -0.199659 4 6 0 0.946739 1.228805 -0.256757 5 1 0 1.249564 2.156379 0.196468 6 1 0 0.787230 1.295475 -1.316913 7 6 0 1.413390 0.034424 0.277356 8 1 0 1.798694 0.044801 1.282016 9 6 0 -1.410179 -0.035085 -0.279272 10 1 0 -1.789718 -0.044907 -1.285957 11 6 0 1.007535 -1.182007 -0.255576 12 1 0 0.847054 -1.256855 -1.314984 13 1 0 1.358315 -2.092146 0.198682 14 6 0 -1.010352 1.182975 0.257656 15 1 0 -0.862994 1.258107 1.319094 16 1 0 -1.351202 2.094848 -0.200308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897169 4.0313895 2.4711947 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 231.7464778908 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) = -231.619286205 A.U. after 13 cycles Convg = 0.2269D-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 -0.001052860 0.000285882 0.000262433 2 1 0.000530574 -0.000517496 0.000085808 3 1 0.000368093 -0.000372582 -0.000111259 4 6 0.000209875 -0.000268761 -0.000418202 5 1 0.000086292 -0.000153896 -0.000101842 6 1 -0.000171388 0.000187791 -0.000062059 7 6 0.000476571 -0.001041133 0.000079913 8 1 -0.000340744 0.000584742 -0.000025107 9 6 0.000290673 -0.000101086 -0.000613480 10 1 0.000310982 -0.000329038 0.000025864 11 6 -0.000242511 0.000534863 -0.000322808 12 1 -0.000515825 0.000470136 0.000120687 13 1 0.000486644 -0.000187471 0.000186270 14 6 -0.000578623 0.000921245 0.000824572 15 1 -0.000132904 0.000087656 -0.000049801 16 1 0.000275150 -0.000100852 0.000119011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052860 RMS 0.000413451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000853867 RMS 0.000271331 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 11 12 13 14 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 --- -0.19227 0.00635 0.00756 0.01308 0.01550 Eigenvalues --- 0.01603 0.01878 0.01943 0.02089 0.02160 Eigenvalues --- 0.02434 0.02992 0.04692 0.05002 0.05256 Eigenvalues --- 0.05557 0.06372 0.07164 0.07317 0.07522 Eigenvalues --- 0.07751 0.08428 0.09625 0.11836 0.14570 Eigenvalues --- 0.15086 0.15899 0.26232 0.32020 0.34220 Eigenvalues --- 0.35164 0.35313 0.35370 0.35498 0.35599 Eigenvalues --- 0.35698 0.35780 0.35846 0.35892 0.36040 Eigenvalues --- 0.45889 0.484701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A9 A21 A6 R9 1 0.25986 0.25314 -0.25234 -0.24429 -0.23551 R11 R4 D23 D33 R7 1 0.20015 -0.19227 0.18222 0.17288 0.17259 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00132 0.00036 0.00109 -0.19227 2 R2 -0.00179 -0.00172 0.00017 0.00635 3 R3 0.65748 -0.04911 -0.00002 0.00756 4 R4 -0.03006 -0.19227 -0.00024 0.01308 5 R5 -0.00179 -0.00189 -0.00035 0.01550 6 R6 -0.00132 -0.00155 -0.00019 0.01603 7 R7 -0.02977 0.17259 0.00036 0.01878 8 R8 -0.00001 0.00168 -0.00019 0.01943 9 R9 0.02973 -0.23551 -0.00001 0.02089 10 R10 -0.00001 -0.00121 0.00036 0.02160 11 R11 0.03010 0.20015 -0.00001 0.02434 12 R12 0.00130 0.00290 0.00058 0.02992 13 R13 0.00178 0.00488 -0.00027 0.04692 14 R14 -0.65805 -0.03519 0.00035 0.05002 15 R15 0.00130 -0.00399 0.00053 0.05256 16 R16 0.00178 0.00045 0.00031 0.05557 17 A1 0.01700 -0.01544 -0.00064 0.06372 18 A2 -0.00647 -0.04399 0.00008 0.07164 19 A3 0.01337 -0.00664 -0.00026 0.07317 20 A4 0.01460 0.06018 0.00064 0.07522 21 A5 0.00105 0.15337 -0.00041 0.07751 22 A6 -0.07403 -0.24429 0.00007 0.08428 23 A7 0.01419 -0.07461 -0.00022 0.09625 24 A8 -0.00686 0.03782 -0.00046 0.11836 25 A9 -0.07346 0.25314 0.00046 0.14570 26 A10 0.01708 0.00323 -0.00002 0.15086 27 A11 0.00146 -0.12258 -0.00030 0.15899 28 A12 0.01387 0.00066 -0.00061 0.26232 29 A13 -0.01085 -0.06722 -0.00091 0.32020 30 A14 0.00009 -0.00422 -0.00061 0.34220 31 A15 0.01073 0.06568 0.00001 0.35164 32 A16 -0.01056 0.05209 -0.00002 0.35313 33 A17 -0.00005 -0.02178 0.00021 0.35370 34 A18 0.01059 -0.03397 -0.00006 0.35498 35 A19 -0.01369 0.03000 0.00005 0.35599 36 A20 -0.00145 0.11406 0.00017 0.35698 37 A21 0.07330 -0.25234 0.00019 0.35780 38 A22 -0.01708 -0.00826 -0.00012 0.35846 39 A23 0.00672 0.00155 0.00030 0.35892 40 A24 -0.01398 0.02012 -0.00010 0.36040 41 A25 0.07391 0.25986 -0.00019 0.45889 42 A26 -0.01389 -0.00805 0.00062 0.48470 43 A27 -0.00116 -0.12743 0.000001000.00000 44 A28 0.00683 -0.00414 0.000001000.00000 45 A29 -0.01438 -0.04007 0.000001000.00000 46 A30 -0.01701 0.01666 0.000001000.00000 47 D1 0.05114 -0.11925 0.000001000.00000 48 D2 -0.00005 -0.07559 0.000001000.00000 49 D3 -0.03748 0.00446 0.000001000.00000 50 D4 0.00016 -0.09464 0.000001000.00000 51 D5 -0.05103 -0.05098 0.000001000.00000 52 D6 -0.08846 0.02907 0.000001000.00000 53 D7 0.08843 -0.04237 0.000001000.00000 54 D8 0.03724 0.00128 0.000001000.00000 55 D9 -0.00019 0.08133 0.000001000.00000 56 D10 -0.00601 -0.10800 0.000001000.00000 57 D11 -0.00805 -0.09006 0.000001000.00000 58 D12 0.05926 0.13706 0.000001000.00000 59 D13 0.05723 0.15501 0.000001000.00000 60 D14 0.06372 0.11493 0.000001000.00000 61 D15 0.06169 0.13287 0.000001000.00000 62 D16 -0.06363 0.14365 0.000001000.00000 63 D17 -0.06157 0.13943 0.000001000.00000 64 D18 -0.05908 0.13706 0.000001000.00000 65 D19 -0.05702 0.13283 0.000001000.00000 66 D20 0.00588 -0.07919 0.000001000.00000 67 D21 0.00794 -0.08341 0.000001000.00000 68 D22 0.00828 -0.06521 0.000001000.00000 69 D23 -0.05661 0.18222 0.000001000.00000 70 D24 -0.06123 0.12756 0.000001000.00000 71 D25 0.00595 -0.09647 0.000001000.00000 72 D26 -0.05894 0.15096 0.000001000.00000 73 D27 -0.06356 0.09630 0.000001000.00000 74 D28 0.06144 0.13315 0.000001000.00000 75 D29 -0.00826 -0.04299 0.000001000.00000 76 D30 0.05683 0.17222 0.000001000.00000 77 D31 0.06365 0.13380 0.000001000.00000 78 D32 -0.00605 -0.04234 0.000001000.00000 79 D33 0.05905 0.17288 0.000001000.00000 80 D34 -0.00023 0.07011 0.000001000.00000 81 D35 -0.03752 0.00673 0.000001000.00000 82 D36 -0.08857 -0.03369 0.000001000.00000 83 D37 0.03737 -0.02243 0.000001000.00000 84 D38 0.00008 -0.08582 0.000001000.00000 85 D39 -0.05097 -0.12623 0.000001000.00000 86 D40 0.08847 -0.04196 0.000001000.00000 87 D41 0.05118 -0.10534 0.000001000.00000 88 D42 0.00013 -0.14575 0.000001000.00000 RFO step: Lambda0=6.177227172D-06 Lambda=-8.15862701D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00497844 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 0.00007 0.00000 0.00033 0.00033 2.02999 R2 2.03300 -0.00002 0.00000 0.00033 0.00033 2.03333 R3 5.94555 0.00031 0.00000 0.00154 0.00154 5.94709 R4 2.62337 0.00006 0.00000 0.00142 0.00142 2.62478 R5 2.03311 0.00009 0.00000 0.00016 0.00016 2.03327 R6 2.02987 0.00005 0.00000 0.00017 0.00017 2.03003 R7 2.62501 0.00032 0.00000 0.00041 0.00040 2.62541 R8 2.03346 -0.00009 0.00000 -0.00042 -0.00042 2.03305 R9 2.62423 0.00028 0.00000 0.00069 0.00070 2.62493 R10 2.03316 0.00004 0.00000 -0.00007 -0.00007 2.03308 R11 2.62653 -0.00057 0.00000 -0.00047 -0.00047 2.62606 R12 2.02977 0.00003 0.00000 0.00038 0.00038 2.03014 R13 2.03332 -0.00003 0.00000 0.00010 0.00010 2.03342 R14 5.95441 -0.00022 0.00000 -0.00652 -0.00652 5.94790 R15 2.03004 0.00001 0.00000 -0.00003 -0.00003 2.03001 R16 2.03304 0.00000 0.00000 0.00028 0.00028 2.03331 A1 1.98904 -0.00024 0.00000 -0.00233 -0.00239 1.98665 A2 1.69054 0.00007 0.00000 0.00331 0.00330 1.69385 A3 2.07693 -0.00014 0.00000 -0.00200 -0.00203 2.07490 A4 2.44789 0.00048 0.00000 0.00574 0.00573 2.45363 A5 2.08111 0.00018 0.00000 -0.00340 -0.00340 2.07771 A6 1.00634 -0.00030 0.00000 0.00162 0.00163 1.00796 A7 2.45643 -0.00039 0.00000 -0.00218 -0.00218 2.45425 A8 1.69139 0.00023 0.00000 0.00361 0.00361 1.69501 A9 1.00957 0.00037 0.00000 -0.00125 -0.00125 1.00833 A10 1.98674 0.00006 0.00000 -0.00099 -0.00099 1.98576 A11 2.07690 -0.00020 0.00000 0.00082 0.00082 2.07772 A12 2.07458 0.00001 0.00000 -0.00034 -0.00034 2.07424 A13 2.06121 -0.00004 0.00000 0.00163 0.00161 2.06282 A14 2.10300 0.00003 0.00000 -0.00024 -0.00025 2.10275 A15 2.06167 0.00010 0.00000 0.00174 0.00172 2.06340 A16 2.06135 0.00038 0.00000 0.00136 0.00136 2.06271 A17 2.10473 -0.00052 0.00000 -0.00120 -0.00122 2.10351 A18 2.06114 0.00015 0.00000 0.00130 0.00130 2.06245 A19 2.07513 0.00000 0.00000 -0.00045 -0.00045 2.07468 A20 2.07561 0.00036 0.00000 0.00288 0.00288 2.07849 A21 1.00888 -0.00055 0.00000 -0.00147 -0.00146 1.00742 A22 1.98905 -0.00027 0.00000 -0.00303 -0.00303 1.98602 A23 1.68834 0.00040 0.00000 0.00535 0.00535 1.69369 A24 2.45733 -0.00003 0.00000 -0.00279 -0.00279 2.45455 A25 1.00455 0.00085 0.00000 0.00400 0.00400 1.00855 A26 2.07425 0.00001 0.00000 0.00072 0.00072 2.07497 A27 2.07970 -0.00047 0.00000 -0.00225 -0.00226 2.07744 A28 1.69672 -0.00022 0.00000 -0.00254 -0.00255 1.69417 A29 2.44922 -0.00012 0.00000 0.00466 0.00467 2.45390 A30 1.98754 0.00019 0.00000 -0.00132 -0.00132 1.98622 D1 -0.65887 0.00007 0.00000 0.00066 0.00067 -0.65820 D2 3.14030 0.00013 0.00000 -0.00090 -0.00089 3.13941 D3 1.04798 0.00035 0.00000 0.00161 0.00161 1.04960 D4 -3.13156 -0.00035 0.00000 -0.01072 -0.01073 3.14089 D5 0.66761 -0.00029 0.00000 -0.01228 -0.01229 0.65532 D6 -1.42471 -0.00006 0.00000 -0.00978 -0.00979 -1.43450 D7 1.43756 -0.00008 0.00000 -0.00431 -0.00431 1.43325 D8 -1.04645 -0.00002 0.00000 -0.00587 -0.00587 -1.05233 D9 -3.13877 0.00020 0.00000 -0.00337 -0.00337 3.14104 D10 -2.89004 0.00045 0.00000 0.01871 0.01869 -2.87135 D11 0.61130 0.00040 0.00000 0.01392 0.01390 0.62520 D12 -0.31741 0.00000 0.00000 0.00325 0.00327 -0.31415 D13 -3.09926 -0.00005 0.00000 -0.00154 -0.00152 -3.10078 D14 2.01280 0.00046 0.00000 0.01156 0.01155 2.02435 D15 -0.76904 0.00040 0.00000 0.00677 0.00676 -0.76228 D16 -2.01561 0.00028 0.00000 -0.00802 -0.00802 -2.02363 D17 0.76222 0.00060 0.00000 0.00192 0.00192 0.76414 D18 0.32676 -0.00006 0.00000 -0.01110 -0.01110 0.31566 D19 3.10459 0.00027 0.00000 -0.00116 -0.00116 3.10344 D20 2.88211 -0.00028 0.00000 -0.01235 -0.01234 2.86976 D21 -0.62325 0.00005 0.00000 -0.00241 -0.00240 -0.62565 D22 0.61834 0.00012 0.00000 0.00541 0.00541 0.62375 D23 -3.10586 0.00020 0.00000 0.00331 0.00331 -3.10255 D24 -0.76208 -0.00005 0.00000 -0.00123 -0.00123 -0.76331 D25 -2.88710 0.00041 0.00000 0.01533 0.01533 -2.87177 D26 -0.32812 0.00049 0.00000 0.01323 0.01323 -0.31489 D27 2.01566 0.00025 0.00000 0.00869 0.00869 2.02435 D28 0.76783 0.00019 0.00000 -0.00479 -0.00479 0.76304 D29 -0.62174 -0.00008 0.00000 -0.00348 -0.00349 -0.62523 D30 3.09982 0.00035 0.00000 0.00223 0.00223 3.10205 D31 -2.01406 0.00009 0.00000 -0.00958 -0.00958 -2.02364 D32 2.87956 -0.00018 0.00000 -0.00828 -0.00828 2.87128 D33 0.31793 0.00025 0.00000 -0.00256 -0.00257 0.31536 D34 3.13805 0.00016 0.00000 0.00523 0.00524 -3.13990 D35 -1.05562 0.00014 0.00000 0.00691 0.00691 -1.04871 D36 1.42893 -0.00008 0.00000 0.00661 0.00661 1.43554 D37 1.04291 0.00030 0.00000 0.00896 0.00897 1.05188 D38 3.13243 0.00028 0.00000 0.01064 0.01064 -3.14012 D39 -0.66621 0.00006 0.00000 0.01035 0.01034 -0.65587 D40 -1.44163 0.00015 0.00000 0.00961 0.00961 -1.43202 D41 0.64789 0.00012 0.00000 0.01128 0.01128 0.65917 D42 3.13244 -0.00010 0.00000 0.01099 0.01099 -3.13976 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.020613 0.001800 NO RMS Displacement 0.004979 0.001200 NO Predicted change in Energy=-3.783418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900844 1.117899 1.418559 2 1 0 0.232433 0.304754 1.632980 3 1 0 1.450504 1.466260 2.275457 4 6 0 -0.627784 2.220118 -1.101842 5 1 0 -1.177121 1.872381 -1.959164 6 1 0 0.038679 3.034996 -1.315872 7 6 0 -1.220758 2.150980 0.152664 8 1 0 -2.066107 1.497819 0.279943 9 6 0 1.493040 1.186613 0.164033 10 1 0 2.338993 1.838976 0.036494 11 6 0 -0.522027 2.549352 1.285155 12 1 0 0.152170 3.382588 1.212301 13 1 0 -0.989633 2.452366 2.249417 14 6 0 0.793325 0.790472 -0.969371 15 1 0 0.118489 -0.042278 -0.897969 16 1 0 1.261929 0.888271 -1.933002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075991 1.801546 0.000000 4 C 3.147064 3.447875 4.036549 0.000000 5 H 4.036854 4.165068 5.000136 1.075961 0.000000 6 H 3.449014 4.023368 4.165552 1.074248 1.801019 7 C 2.677861 2.776986 3.480048 1.389310 2.130572 8 H 3.200560 2.921883 4.043467 2.121277 2.438072 9 C 1.388976 2.127113 2.130287 2.677399 3.479655 10 H 2.120926 3.056173 2.437475 3.200444 4.043120 11 C 2.022725 2.393410 2.458591 2.411915 3.378319 12 H 2.394132 3.107487 2.547211 2.704611 3.755786 13 H 2.458664 2.546699 2.631986 3.378729 4.252492 14 C 2.412670 2.706058 3.378976 2.020145 2.456191 15 H 2.706361 2.557169 3.757736 2.391009 2.543749 16 H 3.378768 3.757204 4.252148 2.456759 2.630232 6 7 8 9 10 6 H 0.000000 7 C 2.127031 0.000000 8 H 3.056087 1.075842 0.000000 9 C 2.778814 2.880075 3.574607 0.000000 10 H 2.924175 3.575286 4.424993 1.075862 0.000000 11 C 2.704733 1.389050 2.121404 2.678520 3.201441 12 H 2.554478 2.127116 3.056534 2.778328 2.923603 13 H 3.756084 2.130874 2.439013 3.480607 4.043887 14 C 2.393207 2.677027 3.199606 1.389652 2.121370 15 H 3.106547 2.776292 2.920931 2.127771 3.056627 16 H 2.546689 3.479680 4.042834 2.130722 2.437790 11 12 13 14 15 11 C 0.000000 12 H 1.074305 0.000000 13 H 1.076040 1.801287 0.000000 14 C 3.147491 3.448164 4.037502 0.000000 15 H 3.448600 4.022944 4.166200 1.074233 0.000000 16 H 4.037107 4.164867 5.000856 1.075983 1.801297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977123 -1.206968 0.256816 2 1 0 -0.822015 -1.278773 1.317354 3 1 0 -1.299238 -2.127051 -0.198645 4 6 0 0.976039 1.206637 -0.256679 5 1 0 1.298205 2.127041 0.198029 6 1 0 0.823476 1.277908 -1.317647 7 6 0 1.412680 0.001058 0.278208 8 1 0 1.804071 0.001737 1.280330 9 6 0 -1.413310 -0.001275 -0.277318 10 1 0 -1.805618 -0.001616 -1.279103 11 6 0 0.979270 -1.205275 -0.256935 12 1 0 0.825058 -1.276569 -1.317721 13 1 0 1.302768 -2.125448 0.197480 14 6 0 -0.977891 1.205702 0.256299 15 1 0 -0.822838 1.278396 1.316795 16 1 0 -1.301854 2.125096 -0.199224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906414 4.0308960 2.4705520 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 231.7288878935 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) = -231.619322125 A.U. after 10 cycles Convg = 0.8379D-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 0.000120930 -0.000191389 -0.000050860 2 1 -0.000044195 0.000042595 0.000007898 3 1 0.000029413 -0.000010128 -0.000037379 4 6 0.000373407 -0.000103523 -0.000276452 5 1 -0.000102501 -0.000011765 0.000036111 6 1 0.000074561 -0.000015716 0.000019749 7 6 -0.000010572 0.000011563 0.000349755 8 1 0.000016284 -0.000017775 0.000046893 9 6 -0.000084616 0.000181531 0.000005026 10 1 -0.000000093 -0.000000334 -0.000005576 11 6 -0.000156381 0.000166840 -0.000078419 12 1 0.000045363 -0.000102253 -0.000023616 13 1 -0.000055113 -0.000081565 -0.000097703 14 6 -0.000368130 0.000235786 0.000023025 15 1 0.000083203 -0.000084068 0.000045676 16 1 0.000078441 -0.000019799 0.000035872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373407 RMS 0.000127196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000338808 RMS 0.000082717 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 11 12 13 14 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 --- -0.19290 0.00660 0.00695 0.01302 0.01571 Eigenvalues --- 0.01662 0.01789 0.02043 0.02128 0.02176 Eigenvalues --- 0.02441 0.03027 0.04748 0.04984 0.05207 Eigenvalues --- 0.05580 0.06453 0.07180 0.07305 0.07533 Eigenvalues --- 0.07842 0.08694 0.09882 0.11892 0.14669 Eigenvalues --- 0.15148 0.15978 0.26556 0.32135 0.34241 Eigenvalues --- 0.35166 0.35314 0.35376 0.35499 0.35604 Eigenvalues --- 0.35703 0.35793 0.35847 0.35901 0.36042 Eigenvalues --- 0.46106 0.485721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A9 A21 A6 R9 1 0.26237 0.25498 -0.25047 -0.24103 -0.23334 R11 R4 D23 D26 R7 1 0.20088 -0.19194 0.18920 0.17295 0.17086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00131 0.00060 0.00061 -0.19290 2 R2 -0.00179 -0.00142 -0.00002 0.00660 3 R3 0.65782 -0.05140 0.00005 0.00695 4 R4 -0.02989 -0.19194 -0.00006 0.01302 5 R5 -0.00179 -0.00153 -0.00005 0.01571 6 R6 -0.00131 -0.00103 0.00007 0.01662 7 R7 -0.02990 0.17086 -0.00003 0.01789 8 R8 0.00000 0.00142 -0.00008 0.02043 9 R9 0.02997 -0.23334 0.00002 0.02128 10 R10 0.00000 -0.00128 -0.00005 0.02176 11 R11 0.02983 0.20088 0.00002 0.02441 12 R12 0.00131 0.00357 -0.00009 0.03027 13 R13 0.00179 0.00547 0.00003 0.04748 14 R14 -0.65786 -0.03517 0.00003 0.04984 15 R15 0.00131 -0.00382 -0.00004 0.05207 16 R16 0.00179 0.00075 0.00007 0.05580 17 A1 0.01705 -0.01829 0.00006 0.06453 18 A2 -0.00673 -0.04384 -0.00007 0.07180 19 A3 0.01394 -0.00789 -0.00006 0.07305 20 A4 0.01415 0.06313 -0.00005 0.07533 21 A5 0.00133 0.15704 -0.00017 0.07842 22 A6 -0.07365 -0.24103 -0.00016 0.08694 23 A7 0.01419 -0.06938 -0.00005 0.09882 24 A8 -0.00685 0.04408 -0.00012 0.11892 25 A9 -0.07369 0.25498 -0.00004 0.14669 26 A10 0.01705 -0.00230 -0.00010 0.15148 27 A11 0.00147 -0.12209 0.00002 0.15978 28 A12 0.01398 -0.00401 0.00010 0.26556 29 A13 -0.01044 -0.06499 -0.00012 0.32135 30 A14 -0.00003 -0.00531 -0.00013 0.34241 31 A15 0.01046 0.06921 -0.00001 0.35166 32 A16 -0.01052 0.05306 -0.00001 0.35314 33 A17 0.00004 -0.02181 0.00000 0.35376 34 A18 0.01049 -0.03343 0.00000 0.35499 35 A19 -0.01389 0.03088 0.00007 0.35604 36 A20 -0.00143 0.11355 -0.00006 0.35703 37 A21 0.07368 -0.25047 -0.00001 0.35793 38 A22 -0.01703 -0.01134 0.00001 0.35847 39 A23 0.00677 0.00750 0.00014 0.35901 40 A24 -0.01420 0.01763 -0.00007 0.36042 41 A25 0.07362 0.26237 0.00008 0.46106 42 A26 -0.01396 -0.00863 0.00014 0.48572 43 A27 -0.00136 -0.12800 0.000001000.00000 44 A28 0.00675 -0.00232 0.000001000.00000 45 A29 -0.01413 -0.03746 0.000001000.00000 46 A30 -0.01707 0.01303 0.000001000.00000 47 D1 0.05120 -0.11721 0.000001000.00000 48 D2 -0.00002 -0.08289 0.000001000.00000 49 D3 -0.03725 0.00595 0.000001000.00000 50 D4 0.00001 -0.09173 0.000001000.00000 51 D5 -0.05120 -0.05742 0.000001000.00000 52 D6 -0.08843 0.03142 0.000001000.00000 53 D7 0.08853 -0.04509 0.000001000.00000 54 D8 0.03732 -0.01078 0.000001000.00000 55 D9 0.00009 0.07806 0.000001000.00000 56 D10 -0.00606 -0.09419 0.000001000.00000 57 D11 -0.00814 -0.08092 0.000001000.00000 58 D12 0.05899 0.14053 0.000001000.00000 59 D13 0.05691 0.15381 0.000001000.00000 60 D14 0.06343 0.12310 0.000001000.00000 61 D15 0.06135 0.13638 0.000001000.00000 62 D16 -0.06345 0.12639 0.000001000.00000 63 D17 -0.06139 0.13673 0.000001000.00000 64 D18 -0.05902 0.12666 0.000001000.00000 65 D19 -0.05696 0.13700 0.000001000.00000 66 D20 0.00601 -0.10878 0.000001000.00000 67 D21 0.00807 -0.09844 0.000001000.00000 68 D22 0.00813 -0.05195 0.000001000.00000 69 D23 -0.05695 0.18920 0.000001000.00000 70 D24 -0.06141 0.13070 0.000001000.00000 71 D25 0.00605 -0.06820 0.000001000.00000 72 D26 -0.05904 0.17295 0.000001000.00000 73 D27 -0.06349 0.11444 0.000001000.00000 74 D28 0.06130 0.12608 0.000001000.00000 75 D29 -0.00814 -0.05489 0.000001000.00000 76 D30 0.05689 0.16763 0.000001000.00000 77 D31 0.06338 0.12218 0.000001000.00000 78 D32 -0.00605 -0.05879 0.000001000.00000 79 D33 0.05898 0.16373 0.000001000.00000 80 D34 -0.00006 0.07067 0.000001000.00000 81 D35 -0.03733 0.00458 0.000001000.00000 82 D36 -0.08851 -0.03613 0.000001000.00000 83 D37 0.03729 -0.01661 0.000001000.00000 84 D38 0.00002 -0.08270 0.000001000.00000 85 D39 -0.05117 -0.12341 0.000001000.00000 86 D40 0.08849 -0.03719 0.000001000.00000 87 D41 0.05122 -0.10329 0.000001000.00000 88 D42 0.00004 -0.14400 0.000001000.00000 RFO step: Lambda0=1.908277688D-06 Lambda=-3.39768802D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112947 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00000 0.00000 0.00005 0.00005 2.03003 R2 2.03333 -0.00002 0.00000 0.00003 0.00003 2.03335 R3 5.94709 -0.00009 0.00000 -0.00140 -0.00140 5.94569 R4 2.62478 -0.00011 0.00000 0.00064 0.00063 2.62542 R5 2.03327 0.00003 0.00000 0.00009 0.00009 2.03336 R6 2.03003 0.00003 0.00000 -0.00001 -0.00001 2.03003 R7 2.62541 0.00034 0.00000 0.00019 0.00019 2.62561 R8 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03304 R9 2.62493 -0.00022 0.00000 0.00033 0.00033 2.62525 R10 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03308 R11 2.62606 0.00001 0.00000 -0.00096 -0.00096 2.62510 R12 2.03014 -0.00005 0.00000 -0.00021 -0.00021 2.02994 R13 2.03342 -0.00006 0.00000 -0.00019 -0.00019 2.03323 R14 5.94790 -0.00014 0.00000 -0.00219 -0.00219 5.94570 R15 2.03001 0.00002 0.00000 0.00003 0.00003 2.03004 R16 2.03331 0.00000 0.00000 0.00003 0.00003 2.03335 A1 1.98665 -0.00005 0.00000 -0.00040 -0.00040 1.98624 A2 1.69385 0.00003 0.00000 0.00055 0.00055 1.69440 A3 2.07490 0.00001 0.00000 -0.00038 -0.00038 2.07452 A4 2.45363 0.00007 0.00000 0.00164 0.00164 2.45526 A5 2.07771 0.00012 0.00000 -0.00084 -0.00083 2.07687 A6 1.00796 -0.00025 0.00000 -0.00021 -0.00021 1.00776 A7 2.45425 -0.00006 0.00000 0.00086 0.00085 2.45510 A8 1.69501 -0.00002 0.00000 -0.00113 -0.00113 1.69388 A9 1.00833 0.00013 0.00000 -0.00103 -0.00102 1.00730 A10 1.98576 0.00006 0.00000 0.00079 0.00079 1.98655 A11 2.07772 -0.00012 0.00000 -0.00074 -0.00074 2.07698 A12 2.07424 0.00003 0.00000 0.00071 0.00071 2.07495 A13 2.06282 0.00000 0.00000 0.00037 0.00037 2.06319 A14 2.10275 0.00002 0.00000 0.00049 0.00049 2.10324 A15 2.06340 -0.00003 0.00000 -0.00057 -0.00057 2.06283 A16 2.06271 0.00001 0.00000 0.00014 0.00014 2.06285 A17 2.10351 0.00003 0.00000 -0.00042 -0.00042 2.10309 A18 2.06245 -0.00003 0.00000 0.00049 0.00049 2.06294 A19 2.07468 -0.00004 0.00000 -0.00062 -0.00062 2.07406 A20 2.07849 0.00010 0.00000 -0.00081 -0.00081 2.07767 A21 1.00742 -0.00019 0.00000 0.00008 0.00008 1.00750 A22 1.98602 0.00002 0.00000 0.00035 0.00035 1.98637 A23 1.69369 -0.00004 0.00000 -0.00033 -0.00033 1.69336 A24 2.45455 0.00006 0.00000 0.00127 0.00127 2.45582 A25 1.00855 0.00014 0.00000 -0.00089 -0.00089 1.00766 A26 2.07497 0.00002 0.00000 -0.00066 -0.00066 2.07431 A27 2.07744 -0.00013 0.00000 -0.00099 -0.00099 2.07645 A28 1.69417 0.00003 0.00000 0.00129 0.00129 1.69546 A29 2.45390 -0.00005 0.00000 0.00044 0.00044 2.45433 A30 1.98622 0.00004 0.00000 0.00030 0.00030 1.98652 D1 -0.65820 0.00001 0.00000 0.00386 0.00387 -0.65433 D2 3.13941 0.00002 0.00000 0.00289 0.00289 -3.14088 D3 1.04960 -0.00001 0.00000 0.00107 0.00107 1.05067 D4 3.14089 -0.00006 0.00000 0.00072 0.00072 -3.14157 D5 0.65532 -0.00005 0.00000 -0.00025 -0.00026 0.65506 D6 -1.43450 -0.00008 0.00000 -0.00207 -0.00208 -1.43657 D7 1.43325 0.00006 0.00000 0.00310 0.00310 1.43634 D8 -1.05233 0.00007 0.00000 0.00212 0.00212 -1.05020 D9 3.14104 0.00004 0.00000 0.00030 0.00030 3.14134 D10 -2.87135 -0.00007 0.00000 0.00089 0.00089 -2.87046 D11 0.62520 -0.00008 0.00000 0.00012 0.00012 0.62532 D12 -0.31415 0.00007 0.00000 -0.00221 -0.00221 -0.31636 D13 -3.10078 0.00006 0.00000 -0.00298 -0.00298 -3.10376 D14 2.02435 0.00007 0.00000 -0.00001 -0.00001 2.02435 D15 -0.76228 0.00006 0.00000 -0.00077 -0.00077 -0.76305 D16 -2.02363 0.00008 0.00000 -0.00146 -0.00146 -2.02509 D17 0.76414 0.00006 0.00000 -0.00064 -0.00064 0.76350 D18 0.31566 0.00007 0.00000 -0.00035 -0.00035 0.31531 D19 3.10344 0.00005 0.00000 0.00047 0.00047 3.10390 D20 2.86976 0.00004 0.00000 0.00130 0.00130 2.87106 D21 -0.62565 0.00003 0.00000 0.00212 0.00212 -0.62353 D22 0.62375 -0.00005 0.00000 -0.00015 -0.00015 0.62360 D23 -3.10255 0.00011 0.00000 -0.00202 -0.00202 -3.10458 D24 -0.76331 0.00011 0.00000 -0.00022 -0.00022 -0.76353 D25 -2.87177 -0.00006 0.00000 0.00086 0.00086 -2.87092 D26 -0.31489 0.00010 0.00000 -0.00102 -0.00102 -0.31591 D27 2.02435 0.00010 0.00000 0.00079 0.00079 2.02514 D28 0.76304 0.00008 0.00000 -0.00008 -0.00008 0.76296 D29 -0.62523 -0.00004 0.00000 -0.00172 -0.00172 -0.62695 D30 3.10205 0.00009 0.00000 0.00064 0.00064 3.10269 D31 -2.02364 0.00006 0.00000 -0.00077 -0.00078 -2.02442 D32 2.87128 -0.00006 0.00000 -0.00242 -0.00242 2.86886 D33 0.31536 0.00007 0.00000 -0.00006 -0.00006 0.31530 D34 -3.13990 0.00000 0.00000 -0.00144 -0.00144 -3.14133 D35 -1.04871 -0.00003 0.00000 -0.00288 -0.00288 -1.05159 D36 1.43554 0.00003 0.00000 0.00141 0.00141 1.43695 D37 1.05188 -0.00003 0.00000 -0.00089 -0.00089 1.05099 D38 -3.14012 -0.00005 0.00000 -0.00233 -0.00233 3.14074 D39 -0.65587 0.00000 0.00000 0.00196 0.00196 -0.65391 D40 -1.43202 -0.00008 0.00000 -0.00328 -0.00328 -1.43530 D41 0.65917 -0.00010 0.00000 -0.00472 -0.00472 0.65445 D42 -3.13976 -0.00005 0.00000 -0.00044 -0.00044 -3.14020 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003405 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-7.448498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899500 1.118830 1.418293 2 1 0 0.231987 0.304835 1.632413 3 1 0 1.450316 1.465638 2.275097 4 6 0 -0.627965 2.220325 -1.102204 5 1 0 -1.178769 1.873351 -1.958953 6 1 0 0.040274 3.033718 -1.316335 7 6 0 -1.220200 2.150815 0.152741 8 1 0 -2.066180 1.498566 0.280464 9 6 0 1.492133 1.187821 0.163617 10 1 0 2.337908 1.840427 0.036184 11 6 0 -0.521061 2.548348 1.285488 12 1 0 0.153234 3.381339 1.212352 13 1 0 -0.989903 2.452327 2.249136 14 6 0 0.792949 0.790667 -0.969135 15 1 0 0.120291 -0.043805 -0.897022 16 1 0 1.262462 0.888367 -1.932353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.076005 1.801341 0.000000 4 C 3.146323 3.447717 4.036702 0.000000 5 H 4.036619 4.165139 5.000549 1.076009 0.000000 6 H 3.447210 4.022272 4.164790 1.074245 1.801520 7 C 2.675770 2.775954 3.479298 1.389411 2.130248 8 H 3.199080 2.921359 4.042943 2.121596 2.437817 9 C 1.389312 2.127203 2.130088 2.676413 3.479795 10 H 2.121308 3.056288 2.437420 3.199477 4.043349 11 C 2.019691 2.391817 2.457217 2.412489 3.378550 12 H 2.391291 3.106048 2.545930 2.704699 3.755720 13 H 2.457307 2.546583 2.632280 3.378802 4.251928 14 C 2.412231 2.705322 3.378277 2.020056 2.457563 15 H 2.705471 2.555792 3.756291 2.393380 2.547693 16 H 3.378119 3.756321 4.251019 2.457025 2.632586 6 7 8 9 10 6 H 0.000000 7 C 2.127557 0.000000 8 H 3.056731 1.075836 0.000000 9 C 2.775876 2.878234 3.573767 0.000000 10 H 2.921022 3.573522 4.424086 1.075857 0.000000 11 C 2.705581 1.389224 2.121204 2.676300 3.199316 12 H 2.554967 2.126802 3.055985 2.775611 2.920716 13 H 3.756576 2.130450 2.437971 3.479780 4.043007 14 C 2.391306 2.676076 3.199569 1.389143 2.121216 15 H 3.106987 2.777639 2.923361 2.126925 3.055982 16 H 2.544750 3.479225 4.043360 2.129675 2.436830 11 12 13 14 15 11 C 0.000000 12 H 1.074196 0.000000 13 H 1.075941 1.801318 0.000000 14 C 3.146330 3.446695 4.036948 0.000000 15 H 3.448759 4.022705 4.166715 1.074250 0.000000 16 H 4.036211 4.163468 5.000397 1.076000 1.801502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975306 -1.207105 0.256727 2 1 0 -0.821177 -1.278660 1.317449 3 1 0 -1.299036 -2.126954 -0.198096 4 6 0 0.975737 1.207253 -0.256747 5 1 0 1.299370 2.127069 0.198219 6 1 0 0.820677 1.278867 -1.317327 7 6 0 1.411968 0.001292 0.277877 8 1 0 1.804537 0.001388 1.279531 9 6 0 -1.412151 -0.001358 -0.277619 10 1 0 -1.804371 -0.001780 -1.279434 11 6 0 0.978001 -1.205235 -0.256830 12 1 0 0.823412 -1.276099 -1.317480 13 1 0 1.303408 -2.124857 0.197103 14 6 0 -0.977953 1.205124 0.256787 15 1 0 -0.825495 1.277128 1.317722 16 1 0 -1.303096 2.124064 -0.198854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908101 4.0353876 2.4723251 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 231.7781599223 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) = -231.619321640 A.U. after 10 cycles Convg = 0.2507D-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 0.000063085 -0.000114604 0.000048918 2 1 -0.000009838 -0.000001029 0.000004604 3 1 -0.000030643 0.000048202 0.000002820 4 6 -0.000055088 -0.000108027 0.000185353 5 1 0.000033886 -0.000033272 0.000011581 6 1 -0.000060828 0.000032365 0.000016641 7 6 -0.000159660 0.000170204 -0.000136815 8 1 0.000011117 -0.000025118 -0.000043838 9 6 0.000117634 0.000029728 0.000117637 10 1 -0.000023087 0.000024761 0.000002746 11 6 0.000153406 0.000062003 -0.000092420 12 1 0.000001758 0.000061910 0.000043398 13 1 -0.000022125 -0.000080925 0.000010566 14 6 0.000137920 -0.000142570 -0.000093855 15 1 -0.000112085 0.000084097 -0.000042015 16 1 -0.000045453 -0.000007727 -0.000035321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185353 RMS 0.000079930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229064 RMS 0.000045615 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 12 13 14 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 --- -0.19739 0.00423 0.00667 0.01390 0.01611 Eigenvalues --- 0.01638 0.01766 0.02045 0.02142 0.02399 Eigenvalues --- 0.02752 0.03361 0.04672 0.04950 0.05186 Eigenvalues --- 0.05585 0.06661 0.07168 0.07334 0.07578 Eigenvalues --- 0.07811 0.08749 0.09942 0.12237 0.14720 Eigenvalues --- 0.15212 0.16274 0.26676 0.32286 0.34426 Eigenvalues --- 0.35166 0.35315 0.35379 0.35501 0.35618 Eigenvalues --- 0.35716 0.35798 0.35849 0.35988 0.36210 Eigenvalues --- 0.46175 0.489391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A21 A9 A6 R9 1 0.26117 -0.25311 0.24943 -0.24415 -0.23678 R11 R4 D23 R7 D26 1 0.19520 -0.19392 0.18771 0.17595 0.17417 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00131 0.00025 -0.00003 -0.19739 2 R2 -0.00179 -0.00170 0.00001 0.00423 3 R3 0.65786 -0.04641 0.00001 0.00667 4 R4 -0.02991 -0.19392 -0.00002 0.01390 5 R5 -0.00179 -0.00119 0.00001 0.01611 6 R6 -0.00131 -0.00034 0.00001 0.01638 7 R7 -0.02994 0.17595 -0.00002 0.01766 8 R8 0.00000 0.00155 -0.00001 0.02045 9 R9 0.02992 -0.23678 0.00000 0.02142 10 R10 0.00000 -0.00110 0.00002 0.02399 11 R11 0.02990 0.19520 0.00008 0.02752 12 R12 0.00131 0.00239 0.00011 0.03361 13 R13 0.00179 0.00447 0.00006 0.04672 14 R14 -0.65785 -0.04220 0.00001 0.04950 15 R15 0.00131 -0.00369 -0.00001 0.05186 16 R16 0.00179 0.00045 0.00003 0.05585 17 A1 0.01704 -0.01684 0.00010 0.06661 18 A2 -0.00682 -0.04469 -0.00003 0.07168 19 A3 0.01396 -0.00695 0.00006 0.07334 20 A4 0.01407 0.06098 0.00005 0.07578 21 A5 0.00151 0.15913 0.00003 0.07811 22 A6 -0.07360 -0.24415 0.00005 0.08749 23 A7 0.01407 -0.07343 0.00002 0.09942 24 A8 -0.00678 0.04816 0.00013 0.12237 25 A9 -0.07358 0.24943 -0.00004 0.14720 26 A10 0.01703 -0.00256 0.00003 0.15212 27 A11 0.00150 -0.12110 0.00007 0.16274 28 A12 0.01388 -0.00099 -0.00010 0.26676 29 A13 -0.01043 -0.06446 0.00009 0.32286 30 A14 0.00002 -0.00250 0.00011 0.34426 31 A15 0.01041 0.06669 0.00000 0.35166 32 A16 -0.01047 0.05194 -0.00001 0.35315 33 A17 -0.00003 -0.02066 0.00000 0.35379 34 A18 0.01049 -0.03298 -0.00001 0.35501 35 A19 -0.01389 0.02937 -0.00002 0.35618 36 A20 -0.00153 0.11905 -0.00002 0.35716 37 A21 0.07360 -0.25311 0.00001 0.35798 38 A22 -0.01704 -0.01117 0.00001 0.35849 39 A23 0.00681 0.00692 -0.00004 0.35988 40 A24 -0.01410 0.01480 0.00015 0.36210 41 A25 0.07363 0.26117 -0.00001 0.46175 42 A26 -0.01402 -0.00851 -0.00024 0.48939 43 A27 -0.00147 -0.12701 0.000001000.00000 44 A28 0.00685 -0.00100 0.000001000.00000 45 A29 -0.01406 -0.03955 0.000001000.00000 46 A30 -0.01705 0.01290 0.000001000.00000 47 D1 0.05121 -0.11964 0.000001000.00000 48 D2 0.00002 -0.08619 0.000001000.00000 49 D3 -0.03731 0.00150 0.000001000.00000 50 D4 -0.00001 -0.09200 0.000001000.00000 51 D5 -0.05121 -0.05855 0.000001000.00000 52 D6 -0.08853 0.02914 0.000001000.00000 53 D7 0.08852 -0.04541 0.000001000.00000 54 D8 0.03733 -0.01197 0.000001000.00000 55 D9 0.00000 0.07573 0.000001000.00000 56 D10 -0.00603 -0.09923 0.000001000.00000 57 D11 -0.00811 -0.08755 0.000001000.00000 58 D12 0.05895 0.14244 0.000001000.00000 59 D13 0.05688 0.15413 0.000001000.00000 60 D14 0.06345 0.12176 0.000001000.00000 61 D15 0.06138 0.13344 0.000001000.00000 62 D16 -0.06348 0.12878 0.000001000.00000 63 D17 -0.06141 0.14114 0.000001000.00000 64 D18 -0.05894 0.12245 0.000001000.00000 65 D19 -0.05688 0.13482 0.000001000.00000 66 D20 0.00604 -0.10690 0.000001000.00000 67 D21 0.00810 -0.09453 0.000001000.00000 68 D22 0.00809 -0.05985 0.000001000.00000 69 D23 -0.05692 0.18771 0.000001000.00000 70 D24 -0.06137 0.12402 0.000001000.00000 71 D25 0.00603 -0.07339 0.000001000.00000 72 D26 -0.05897 0.17417 0.000001000.00000 73 D27 -0.06343 0.11048 0.000001000.00000 74 D28 0.06137 0.12850 0.000001000.00000 75 D29 -0.00810 -0.05287 0.000001000.00000 76 D30 0.05685 0.16651 0.000001000.00000 77 D31 0.06346 0.12335 0.000001000.00000 78 D32 -0.00602 -0.05802 0.000001000.00000 79 D33 0.05893 0.16136 0.000001000.00000 80 D34 -0.00005 0.07025 0.000001000.00000 81 D35 -0.03732 0.00419 0.000001000.00000 82 D36 -0.08853 -0.03828 0.000001000.00000 83 D37 0.03730 -0.01614 0.000001000.00000 84 D38 0.00003 -0.08221 0.000001000.00000 85 D39 -0.05118 -0.12468 0.000001000.00000 86 D40 0.08852 -0.03097 0.000001000.00000 87 D41 0.05124 -0.09704 0.000001000.00000 88 D42 0.00004 -0.13951 0.000001000.00000 RFO step: Lambda0=4.188593056D-09 Lambda=-1.55534850D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052057 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R2 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R3 5.94569 0.00006 0.00000 0.00046 0.00046 5.94615 R4 2.62542 0.00005 0.00000 -0.00007 -0.00007 2.62534 R5 2.03336 -0.00002 0.00000 -0.00004 -0.00004 2.03332 R6 2.03003 -0.00002 0.00000 -0.00004 -0.00004 2.02999 R7 2.62561 -0.00023 0.00000 -0.00033 -0.00033 2.62528 R8 2.03304 0.00000 0.00000 0.00003 0.00003 2.03307 R9 2.62525 0.00004 0.00000 0.00027 0.00027 2.62552 R10 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62510 0.00016 0.00000 0.00031 0.00031 2.62541 R12 2.02994 0.00005 0.00000 0.00008 0.00008 2.03002 R13 2.03323 0.00003 0.00000 0.00008 0.00008 2.03331 R14 5.94570 0.00005 0.00000 0.00053 0.00053 5.94624 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.03335 0.00001 0.00000 0.00001 0.00001 2.03336 A1 1.98624 0.00002 0.00000 0.00021 0.00021 1.98645 A2 1.69440 -0.00002 0.00000 -0.00022 -0.00022 1.69418 A3 2.07452 0.00000 0.00000 -0.00007 -0.00007 2.07446 A4 2.45526 -0.00003 0.00000 -0.00033 -0.00033 2.45494 A5 2.07687 -0.00003 0.00000 0.00017 0.00017 2.07704 A6 1.00776 0.00005 0.00000 0.00007 0.00007 1.00783 A7 2.45510 -0.00002 0.00000 -0.00059 -0.00059 2.45452 A8 1.69388 -0.00001 0.00000 0.00070 0.00070 1.69458 A9 1.00730 0.00005 0.00000 0.00043 0.00043 1.00773 A10 1.98655 0.00002 0.00000 -0.00003 -0.00003 1.98652 A11 2.07698 -0.00002 0.00000 -0.00010 -0.00010 2.07688 A12 2.07495 -0.00002 0.00000 -0.00038 -0.00038 2.07457 A13 2.06319 -0.00002 0.00000 -0.00027 -0.00027 2.06292 A14 2.10324 -0.00007 0.00000 -0.00013 -0.00013 2.10311 A15 2.06283 0.00007 0.00000 -0.00005 -0.00005 2.06278 A16 2.06285 0.00001 0.00000 0.00000 0.00000 2.06285 A17 2.10309 0.00000 0.00000 0.00013 0.00013 2.10323 A18 2.06294 -0.00001 0.00000 -0.00015 -0.00015 2.06279 A19 2.07406 0.00007 0.00000 0.00058 0.00058 2.07465 A20 2.07767 -0.00008 0.00000 -0.00049 -0.00049 2.07719 A21 1.00750 0.00006 0.00000 0.00057 0.00057 1.00807 A22 1.98637 0.00001 0.00000 -0.00010 -0.00010 1.98627 A23 1.69336 0.00004 0.00000 0.00053 0.00053 1.69389 A24 2.45582 -0.00006 0.00000 -0.00075 -0.00075 2.45506 A25 1.00766 -0.00001 0.00000 -0.00024 -0.00024 1.00742 A26 2.07431 0.00002 0.00000 0.00060 0.00060 2.07491 A27 2.07645 0.00002 0.00000 0.00031 0.00031 2.07676 A28 1.69546 -0.00002 0.00000 -0.00062 -0.00062 1.69484 A29 2.45433 -0.00001 0.00000 -0.00026 -0.00026 2.45408 A30 1.98652 -0.00001 0.00000 0.00011 0.00011 1.98663 D1 -0.65433 -0.00003 0.00000 0.00034 0.00034 -0.65399 D2 -3.14088 -0.00002 0.00000 -0.00007 -0.00007 -3.14095 D3 1.05067 0.00001 0.00000 0.00094 0.00094 1.05161 D4 -3.14157 0.00000 0.00000 0.00090 0.00090 -3.14067 D5 0.65506 0.00001 0.00000 0.00049 0.00049 0.65555 D6 -1.43657 0.00004 0.00000 0.00150 0.00150 -1.43507 D7 1.43634 -0.00002 0.00000 0.00038 0.00038 1.43673 D8 -1.05020 -0.00002 0.00000 -0.00003 -0.00003 -1.05023 D9 3.14134 0.00002 0.00000 0.00099 0.00099 -3.14085 D10 -2.87046 0.00001 0.00000 -0.00036 -0.00036 -2.87083 D11 0.62532 0.00002 0.00000 -0.00028 -0.00028 0.62504 D12 -0.31636 0.00002 0.00000 0.00028 0.00028 -0.31608 D13 -3.10376 0.00002 0.00000 0.00036 0.00036 -3.10340 D14 2.02435 0.00000 0.00000 -0.00016 -0.00016 2.02418 D15 -0.76305 0.00001 0.00000 -0.00008 -0.00008 -0.76313 D16 -2.02509 0.00002 0.00000 0.00092 0.00092 -2.02417 D17 0.76350 -0.00003 0.00000 -0.00054 -0.00054 0.76297 D18 0.31531 0.00001 0.00000 0.00032 0.00032 0.31563 D19 3.10390 -0.00004 0.00000 -0.00113 -0.00113 3.10277 D20 2.87106 -0.00003 0.00000 -0.00061 -0.00061 2.87045 D21 -0.62353 -0.00008 0.00000 -0.00207 -0.00207 -0.62560 D22 0.62360 0.00006 0.00000 0.00152 0.00152 0.62512 D23 -3.10458 0.00006 0.00000 0.00149 0.00149 -3.10308 D24 -0.76353 0.00002 0.00000 0.00085 0.00085 -0.76268 D25 -2.87092 0.00000 0.00000 0.00002 0.00002 -2.87090 D26 -0.31591 0.00000 0.00000 -0.00001 -0.00001 -0.31592 D27 2.02514 -0.00004 0.00000 -0.00065 -0.00065 2.02449 D28 0.76296 0.00002 0.00000 0.00047 0.00047 0.76344 D29 -0.62695 0.00007 0.00000 0.00192 0.00192 -0.62502 D30 3.10269 0.00000 0.00000 0.00002 0.00002 3.10270 D31 -2.02442 0.00002 0.00000 0.00052 0.00052 -2.02389 D32 2.86886 0.00007 0.00000 0.00197 0.00197 2.87083 D33 0.31530 0.00000 0.00000 0.00007 0.00007 0.31537 D34 -3.14133 0.00004 0.00000 0.00001 0.00001 -3.14133 D35 -1.05159 0.00008 0.00000 0.00118 0.00118 -1.05040 D36 1.43695 0.00001 0.00000 -0.00035 -0.00035 1.43660 D37 1.05099 0.00000 0.00000 -0.00022 -0.00022 1.05077 D38 3.14074 0.00004 0.00000 0.00095 0.00095 -3.14149 D39 -0.65391 -0.00003 0.00000 -0.00058 -0.00058 -0.65449 D40 -1.43530 0.00000 0.00000 0.00021 0.00021 -1.43509 D41 0.65445 0.00004 0.00000 0.00139 0.00139 0.65583 D42 -3.14020 -0.00003 0.00000 -0.00015 -0.00015 -3.14035 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-7.756013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899616 1.118488 1.418447 2 1 0 0.232147 0.304382 1.632278 3 1 0 1.449943 1.465676 2.275396 4 6 0 -0.628124 2.219984 -1.102188 5 1 0 -1.178915 1.872393 -1.958668 6 1 0 0.039457 3.033774 -1.316755 7 6 0 -1.220454 2.151470 0.152576 8 1 0 -2.066308 1.499067 0.280474 9 6 0 1.492361 1.187752 0.163882 10 1 0 2.337889 1.840691 0.036576 11 6 0 -0.520742 2.548615 1.285281 12 1 0 0.153588 3.381689 1.212798 13 1 0 -0.989562 2.451926 2.248919 14 6 0 0.793505 0.790448 -0.969219 15 1 0 0.119619 -0.043063 -0.897553 16 1 0 1.262956 0.888275 -1.932462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.075993 1.801453 0.000000 4 C 3.146567 3.447739 4.036758 0.000000 5 H 4.036530 4.164691 5.000361 1.075987 0.000000 6 H 3.448119 4.022873 4.165567 1.074224 1.801468 7 C 2.676598 2.776923 3.479612 1.389238 2.130015 8 H 3.199457 2.921907 4.042876 2.121285 2.437333 9 C 1.389272 2.127127 2.130148 2.676732 3.479895 10 H 2.121267 3.056249 2.437498 3.199668 4.043502 11 C 2.020004 2.392453 2.456967 2.412372 3.378413 12 H 2.391847 3.106759 2.545733 2.705512 3.756559 13 H 2.456977 2.546520 2.631459 3.378514 4.251530 14 C 2.412431 2.705397 3.378516 2.020466 2.457653 15 H 2.705818 2.556057 3.756815 2.392149 2.545806 16 H 3.378402 3.756443 4.251402 2.457435 2.632852 6 7 8 9 10 6 H 0.000000 7 C 2.127151 0.000000 8 H 3.056257 1.075852 0.000000 9 C 2.776871 2.878931 3.574161 0.000000 10 H 2.921941 3.573771 4.424154 1.075850 0.000000 11 C 2.705511 1.389367 2.121311 2.676204 3.198780 12 H 2.555916 2.127322 3.056376 2.775950 2.920504 13 H 3.756522 2.130314 2.437642 3.479290 4.042276 14 C 2.392046 2.677096 3.200376 1.389305 2.121263 15 H 3.106297 2.777507 2.923044 2.127433 3.056444 16 H 2.545430 3.479996 4.044026 2.130017 2.437148 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.075983 1.801332 0.000000 14 C 3.146613 3.447496 4.036862 0.000000 15 H 3.448423 4.022892 4.165998 1.074243 0.000000 16 H 4.036357 4.164189 5.000279 1.076006 1.801567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977169 -1.205852 0.257103 2 1 0 -0.823294 -1.277187 1.317877 3 1 0 -1.301513 -2.125489 -0.197683 4 6 0 0.977440 1.205928 -0.256416 5 1 0 1.301964 2.125176 0.199013 6 1 0 0.823333 1.278029 -1.317081 7 6 0 1.412584 -0.000514 0.277561 8 1 0 1.804892 -0.000986 1.279335 9 6 0 -1.412294 0.000271 -0.277695 10 1 0 -1.804069 0.000100 -1.279676 11 6 0 0.976320 -1.206443 -0.256993 12 1 0 0.821698 -1.277887 -1.317641 13 1 0 1.300083 -2.126353 0.197631 14 6 0 -0.976836 1.206578 0.256505 15 1 0 -0.822791 1.278870 1.317185 16 1 0 -1.300576 2.125913 -0.199352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906632 4.0340827 2.4717462 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 231.7622610687 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) = -231.619322365 A.U. after 10 cycles Convg = 0.3485D-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 -0.000038675 -0.000007936 0.000018148 2 1 -0.000022491 0.000018158 0.000015833 3 1 -0.000006842 0.000017858 -0.000000219 4 6 -0.000065296 0.000101942 0.000018678 5 1 0.000029318 -0.000028260 -0.000015869 6 1 0.000016551 -0.000000642 -0.000016163 7 6 0.000010890 -0.000029213 0.000031916 8 1 0.000005654 -0.000005171 -0.000002997 9 6 0.000014901 -0.000056481 -0.000111347 10 1 -0.000002576 0.000002922 -0.000001492 11 6 0.000032251 -0.000010040 -0.000004234 12 1 -0.000004778 0.000013742 -0.000007055 13 1 -0.000018546 -0.000022019 0.000000766 14 6 0.000077707 -0.000000045 0.000074414 15 1 0.000009624 0.000003305 0.000007429 16 1 -0.000037694 0.000001881 -0.000007808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111347 RMS 0.000033586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079268 RMS 0.000019746 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20274 0.00465 0.00897 0.01435 0.01513 Eigenvalues --- 0.01703 0.01792 0.02036 0.02112 0.02433 Eigenvalues --- 0.02947 0.03200 0.04526 0.04905 0.05294 Eigenvalues --- 0.05990 0.06725 0.07244 0.07306 0.07600 Eigenvalues --- 0.07795 0.08743 0.09962 0.12180 0.14813 Eigenvalues --- 0.15240 0.16565 0.26661 0.32301 0.34610 Eigenvalues --- 0.35168 0.35315 0.35381 0.35500 0.35620 Eigenvalues --- 0.35717 0.35804 0.35874 0.36015 0.36392 Eigenvalues --- 0.46173 0.492561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A25 A21 A9 A6 R9 1 0.26432 -0.25931 0.24316 -0.24224 -0.23817 R11 R4 D26 R7 D23 1 0.19574 -0.19345 0.17558 0.17378 0.16756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00131 0.00006 -0.00011 -0.20274 2 R2 -0.00179 -0.00155 -0.00001 0.00465 3 R3 0.65786 -0.04330 -0.00001 0.00897 4 R4 -0.02993 -0.19345 0.00002 0.01435 5 R5 -0.00179 -0.00122 0.00001 0.01513 6 R6 -0.00131 -0.00030 -0.00001 0.01703 7 R7 -0.02990 0.17378 0.00001 0.01792 8 R8 0.00000 0.00114 0.00000 0.02036 9 R9 0.02990 -0.23817 0.00000 0.02112 10 R10 0.00000 -0.00092 -0.00003 0.02433 11 R11 0.02992 0.19574 0.00001 0.02947 12 R12 0.00131 0.00228 -0.00003 0.03200 13 R13 0.00179 0.00369 0.00001 0.04526 14 R14 -0.65787 -0.04549 0.00001 0.04905 15 R15 0.00131 -0.00316 0.00002 0.05294 16 R16 0.00179 0.00060 -0.00005 0.05990 17 A1 0.01704 -0.01769 -0.00001 0.06725 18 A2 -0.00680 -0.04270 -0.00003 0.07244 19 A3 0.01394 -0.00398 0.00001 0.07306 20 A4 0.01409 0.05905 -0.00001 0.07600 21 A5 0.00149 0.15671 0.00001 0.07795 22 A6 -0.07364 -0.24224 0.00001 0.08743 23 A7 0.01407 -0.06647 0.00004 0.09962 24 A8 -0.00680 0.03746 0.00005 0.12180 25 A9 -0.07361 0.24316 0.00001 0.14813 26 A10 0.01705 -0.00266 0.00002 0.15240 27 A11 0.00145 -0.11558 -0.00005 0.16565 28 A12 0.01396 0.00214 -0.00001 0.26661 29 A13 -0.01049 -0.06027 -0.00001 0.32301 30 A14 0.00000 -0.00368 0.00006 0.34610 31 A15 0.01049 0.07030 0.00001 0.35168 32 A16 -0.01048 0.05042 0.00000 0.35315 33 A17 0.00000 -0.01947 0.00000 0.35381 34 A18 0.01048 -0.03287 0.00000 0.35500 35 A19 -0.01393 0.02349 0.00000 0.35620 36 A20 -0.00147 0.12766 0.00000 0.35717 37 A21 0.07360 -0.25931 0.00001 0.35804 38 A22 -0.01705 -0.01037 0.00002 0.35874 39 A23 0.00679 -0.00117 0.00003 0.36015 40 A24 -0.01410 0.02153 -0.00006 0.36392 41 A25 0.07364 0.26432 0.00002 0.46173 42 A26 -0.01394 -0.01446 0.00002 0.49256 43 A27 -0.00145 -0.12682 0.000001000.00000 44 A28 0.00678 0.00591 0.000001000.00000 45 A29 -0.01407 -0.03865 0.000001000.00000 46 A30 -0.01703 0.00986 0.000001000.00000 47 D1 0.05120 -0.13947 0.000001000.00000 48 D2 0.00000 -0.09504 0.000001000.00000 49 D3 -0.03729 -0.02005 0.000001000.00000 50 D4 -0.00002 -0.11064 0.000001000.00000 51 D5 -0.05122 -0.06621 0.000001000.00000 52 D6 -0.08851 0.00878 0.000001000.00000 53 D7 0.08850 -0.06334 0.000001000.00000 54 D8 0.03730 -0.01891 0.000001000.00000 55 D9 0.00001 0.05608 0.000001000.00000 56 D10 -0.00604 -0.09583 0.000001000.00000 57 D11 -0.00811 -0.08346 0.000001000.00000 58 D12 0.05896 0.14534 0.000001000.00000 59 D13 0.05689 0.15771 0.000001000.00000 60 D14 0.06344 0.12337 0.000001000.00000 61 D15 0.06137 0.13574 0.000001000.00000 62 D16 -0.06344 0.11665 0.000001000.00000 63 D17 -0.06135 0.15057 0.000001000.00000 64 D18 -0.05895 0.11586 0.000001000.00000 65 D19 -0.05686 0.14978 0.000001000.00000 66 D20 0.00603 -0.09738 0.000001000.00000 67 D21 0.00811 -0.06346 0.000001000.00000 68 D22 0.00811 -0.08676 0.000001000.00000 69 D23 -0.05689 0.16756 0.000001000.00000 70 D24 -0.06135 0.10796 0.000001000.00000 71 D25 0.00604 -0.07874 0.000001000.00000 72 D26 -0.05897 0.17558 0.000001000.00000 73 D27 -0.06343 0.11598 0.000001000.00000 74 D28 0.06138 0.12124 0.000001000.00000 75 D29 -0.00812 -0.07663 0.000001000.00000 76 D30 0.05686 0.16089 0.000001000.00000 77 D31 0.06346 0.11710 0.000001000.00000 78 D32 -0.00604 -0.08077 0.000001000.00000 79 D33 0.05894 0.15675 0.000001000.00000 80 D34 -0.00002 0.07636 0.000001000.00000 81 D35 -0.03731 -0.00256 0.000001000.00000 82 D36 -0.08849 -0.03550 0.000001000.00000 83 D37 0.03729 -0.00940 0.000001000.00000 84 D38 0.00001 -0.08831 0.000001000.00000 85 D39 -0.05118 -0.12125 0.000001000.00000 86 D40 0.08850 -0.02067 0.000001000.00000 87 D41 0.05122 -0.09958 0.000001000.00000 88 D42 0.00003 -0.13252 0.000001000.00000 RFO step: Lambda0=5.650804323D-08 Lambda=-2.81407163D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042656 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 5.94615 -0.00001 0.00000 -0.00007 -0.00007 5.94608 R4 2.62534 0.00007 0.00000 0.00004 0.00004 2.62539 R5 2.03332 0.00001 0.00000 0.00005 0.00005 2.03337 R6 2.02999 0.00001 0.00000 0.00005 0.00005 2.03004 R7 2.62528 0.00002 0.00000 0.00015 0.00015 2.62543 R8 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62552 0.00000 0.00000 -0.00019 -0.00019 2.62533 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62541 -0.00008 0.00000 -0.00018 -0.00018 2.62523 R12 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R13 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R14 5.94624 0.00000 0.00000 0.00035 0.00035 5.94658 R15 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.98645 0.00001 0.00000 -0.00001 -0.00001 1.98644 A2 1.69418 0.00000 0.00000 0.00016 0.00016 1.69434 A3 2.07446 0.00001 0.00000 0.00022 0.00022 2.07468 A4 2.45494 -0.00003 0.00000 -0.00047 -0.00047 2.45447 A5 2.07704 -0.00002 0.00000 0.00007 0.00007 2.07711 A6 1.00783 0.00004 0.00000 0.00002 0.00002 1.00785 A7 2.45452 -0.00001 0.00000 -0.00037 -0.00037 2.45414 A8 1.69458 0.00002 0.00000 0.00003 0.00003 1.69462 A9 1.00773 -0.00005 0.00000 0.00011 0.00011 1.00784 A10 1.98652 -0.00001 0.00000 -0.00006 -0.00006 1.98646 A11 2.07688 0.00003 0.00000 -0.00003 -0.00003 2.07685 A12 2.07457 0.00001 0.00000 0.00043 0.00043 2.07501 A13 2.06292 0.00000 0.00000 -0.00013 -0.00013 2.06280 A14 2.10311 0.00000 0.00000 0.00006 0.00006 2.10316 A15 2.06278 0.00000 0.00000 -0.00008 -0.00008 2.06270 A16 2.06285 0.00000 0.00000 -0.00003 -0.00003 2.06281 A17 2.10323 -0.00002 0.00000 -0.00015 -0.00015 2.10308 A18 2.06279 0.00001 0.00000 0.00008 0.00008 2.06287 A19 2.07465 0.00000 0.00000 0.00013 0.00013 2.07478 A20 2.07719 -0.00003 0.00000 -0.00002 -0.00002 2.07717 A21 1.00807 0.00003 0.00000 -0.00013 -0.00013 1.00794 A22 1.98627 0.00002 0.00000 0.00002 0.00002 1.98629 A23 1.69389 0.00001 0.00000 0.00067 0.00067 1.69456 A24 2.45506 -0.00003 0.00000 -0.00080 -0.00080 2.45426 A25 1.00742 -0.00002 0.00000 0.00025 0.00025 1.00767 A26 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A27 2.07676 0.00003 0.00000 0.00023 0.00023 2.07699 A28 1.69484 -0.00001 0.00000 -0.00033 -0.00033 1.69451 A29 2.45408 0.00001 0.00000 0.00021 0.00021 2.45428 A30 1.98663 0.00000 0.00000 -0.00007 -0.00007 1.98656 D1 -0.65399 -0.00002 0.00000 -0.00087 -0.00087 -0.65487 D2 -3.14095 -0.00001 0.00000 -0.00014 -0.00014 -3.14109 D3 1.05161 -0.00003 0.00000 -0.00062 -0.00062 1.05099 D4 -3.14067 0.00001 0.00000 -0.00036 -0.00036 -3.14103 D5 0.65555 0.00001 0.00000 0.00037 0.00037 0.65593 D6 -1.43507 0.00000 0.00000 -0.00010 -0.00010 -1.43517 D7 1.43673 -0.00001 0.00000 -0.00071 -0.00071 1.43602 D8 -1.05023 0.00000 0.00000 0.00002 0.00002 -1.05021 D9 -3.14085 -0.00002 0.00000 -0.00046 -0.00046 -3.14131 D10 -2.87083 -0.00001 0.00000 -0.00038 -0.00038 -2.87121 D11 0.62504 0.00000 0.00000 -0.00008 -0.00008 0.62496 D12 -0.31608 -0.00001 0.00000 0.00013 0.00013 -0.31595 D13 -3.10340 0.00000 0.00000 0.00043 0.00043 -3.10297 D14 2.02418 -0.00003 0.00000 -0.00045 -0.00045 2.02374 D15 -0.76313 -0.00002 0.00000 -0.00015 -0.00015 -0.76328 D16 -2.02417 0.00000 0.00000 0.00050 0.00050 -2.02366 D17 0.76297 0.00001 0.00000 0.00001 0.00001 0.76297 D18 0.31563 -0.00003 0.00000 0.00009 0.00009 0.31572 D19 3.10277 -0.00002 0.00000 -0.00041 -0.00041 3.10236 D20 2.87045 0.00002 0.00000 0.00070 0.00070 2.87115 D21 -0.62560 0.00002 0.00000 0.00021 0.00021 -0.62539 D22 0.62512 0.00000 0.00000 0.00047 0.00047 0.62559 D23 -3.10308 -0.00001 0.00000 0.00072 0.00072 -3.10237 D24 -0.76268 -0.00004 0.00000 -0.00026 -0.00026 -0.76294 D25 -2.87090 0.00001 0.00000 -0.00004 -0.00004 -2.87094 D26 -0.31592 0.00000 0.00000 0.00021 0.00021 -0.31571 D27 2.02449 -0.00003 0.00000 -0.00076 -0.00076 2.02372 D28 0.76344 -0.00003 0.00000 -0.00023 -0.00023 0.76321 D29 -0.62502 -0.00001 0.00000 -0.00007 -0.00007 -0.62510 D30 3.10270 -0.00002 0.00000 -0.00002 -0.00002 3.10268 D31 -2.02389 -0.00002 0.00000 0.00009 0.00009 -2.02380 D32 2.87083 0.00000 0.00000 0.00025 0.00025 2.87108 D33 0.31537 -0.00001 0.00000 0.00030 0.00030 0.31568 D34 -3.14133 0.00000 0.00000 -0.00046 -0.00046 3.14140 D35 -1.05040 -0.00001 0.00000 -0.00050 -0.00050 -1.05090 D36 1.43660 -0.00002 0.00000 -0.00102 -0.00102 1.43558 D37 1.05077 0.00001 0.00000 -0.00021 -0.00021 1.05056 D38 -3.14149 0.00001 0.00000 -0.00025 -0.00025 3.14144 D39 -0.65449 0.00000 0.00000 -0.00077 -0.00077 -0.65526 D40 -1.43509 0.00001 0.00000 -0.00026 -0.00026 -1.43535 D41 0.65583 0.00000 0.00000 -0.00030 -0.00030 0.65554 D42 -3.14035 -0.00001 0.00000 -0.00082 -0.00082 -3.14117 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.124514D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 3.1466 1.5481 5.9968 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3893 1.5042 1.3335 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3892 1.5042 1.3335 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3894 1.3335 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3893 1.3335 1.5042 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R13 R(11,13) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 3.1466 5.9968 1.5481 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8152 106.6558 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 97.0694 109.9675 96.2092 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8575 110.0905 121.6515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 140.6575 108.538 145.2045 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.0057 110.1218 121.869 -DE/DX = 0.0 ! ! A6 A(4,1,9) 57.7442 111.3445 28.0256 -DE/DX = 0.0 ! ! A7 A(1,4,5) 140.6334 108.5366 145.2004 -DE/DX = 0.0 ! ! A8 A(1,4,6) 97.0924 109.9661 96.2121 -DE/DX = 0.0 ! ! A9 A(1,4,7) 57.7385 111.3497 28.0247 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 113.8191 106.6559 116.4789 -DE/DX = 0.0 ! ! A11 A(5,4,7) 118.9966 110.1204 121.869 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8643 110.089 121.6515 -DE/DX = 0.0 ! ! A13 A(4,7,8) 118.1966 115.7287 118.9809 -DE/DX = 0.0 ! ! A14 A(4,7,11) 120.4992 125.2857 125.2858 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.1885 118.9809 115.7286 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.1923 115.7286 118.9809 -DE/DX = 0.0 ! ! A17 A(1,9,14) 120.5061 125.2858 125.2857 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1892 118.9809 115.7287 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8685 121.6515 110.0904 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.014 121.869 110.1218 -DE/DX = 0.0 ! ! A21 A(7,11,14) 57.7581 28.0256 111.3445 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.8051 116.4789 106.6558 -DE/DX = 0.0 ! ! A23 A(12,11,14) 97.0528 96.2092 109.9675 -DE/DX = 0.0 ! ! A24 A(13,11,14) 140.6648 145.2045 108.538 -DE/DX = 0.0 ! ! A25 A(9,14,11) 57.7208 28.0247 111.3498 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8836 121.6515 110.0891 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.9897 121.869 110.1204 -DE/DX = 0.0 ! ! A28 A(11,14,15) 97.1072 96.2121 109.9661 -DE/DX = 0.0 ! ! A29 A(11,14,16) 140.6082 145.2004 108.5366 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8256 116.4789 106.6558 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -37.4711 -63.6746 -19.5277 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.9633 -179.9992 179.9993 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 60.2528 57.6989 23.2279 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.9474 179.9993 179.9946 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 37.5604 63.6747 19.5215 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -82.2234 -58.6271 -137.2498 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 82.3184 58.6264 137.2529 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -60.1738 -57.6981 -23.2202 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -179.9576 180.0 -179.9915 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -164.4862 -177.1567 179.8957 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 35.8122 3.6422 0.7186 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -18.11 -59.8317 -0.387 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -177.8116 120.9673 -179.5641 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 115.9772 60.6132 152.4811 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -43.7243 -118.5879 -26.696 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -115.9763 -60.6124 -152.4703 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 43.7148 118.5885 26.7069 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 18.0844 59.8333 0.387 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 177.7756 -120.9659 179.5642 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 164.4647 177.1567 -179.896 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -35.8442 -3.6424 -0.7187 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 35.8168 0.7186 3.6422 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -177.7936 -179.5641 120.9672 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -43.6983 -26.696 -118.5879 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -164.4904 179.8957 -177.1568 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -18.1009 -0.387 -59.8317 -DE/DX = 0.0 ! ! D27 D(8,7,11,14) 115.9945 152.4811 60.6132 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 43.7416 26.7069 118.5885 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -35.8113 -0.7187 -3.6425 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 177.7718 179.5642 -120.9659 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -115.9605 -152.4703 -60.6124 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 164.4865 -179.896 177.1566 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 18.0696 0.387 59.8333 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) 180.0151 -179.9915 180.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) -60.1837 -23.2202 -57.6981 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) 82.3109 137.2529 58.6264 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) 60.2045 23.2279 57.6989 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 180.0056 179.9993 -179.9991 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -37.4998 -19.5277 -63.6746 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) -82.2246 -137.2498 -58.6271 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 37.5766 19.5215 63.6748 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -179.9288 179.9946 179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899616 1.118488 1.418447 2 1 0 0.232147 0.304382 1.632278 3 1 0 1.449943 1.465676 2.275396 4 6 0 -0.628124 2.219984 -1.102188 5 1 0 -1.178915 1.872393 -1.958668 6 1 0 0.039457 3.033774 -1.316755 7 6 0 -1.220454 2.151470 0.152576 8 1 0 -2.066308 1.499067 0.280474 9 6 0 1.492361 1.187752 0.163882 10 1 0 2.337889 1.840691 0.036576 11 6 0 -0.520742 2.548615 1.285281 12 1 0 0.153588 3.381689 1.212798 13 1 0 -0.989562 2.451926 2.248919 14 6 0 0.793505 0.790448 -0.969219 15 1 0 0.119619 -0.043063 -0.897553 16 1 0 1.262956 0.888275 -1.932462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.075993 1.801453 0.000000 4 C 3.146567 3.447739 4.036758 0.000000 5 H 4.036530 4.164691 5.000361 1.075987 0.000000 6 H 3.448119 4.022873 4.165567 1.074224 1.801468 7 C 2.676598 2.776923 3.479612 1.389238 2.130015 8 H 3.199457 2.921907 4.042876 2.121285 2.437333 9 C 1.389272 2.127127 2.130148 2.676732 3.479895 10 H 2.121267 3.056249 2.437498 3.199668 4.043502 11 C 2.020004 2.392453 2.456967 2.412372 3.378413 12 H 2.391847 3.106759 2.545733 2.705512 3.756559 13 H 2.456977 2.546520 2.631459 3.378514 4.251530 14 C 2.412431 2.705397 3.378516 2.020466 2.457653 15 H 2.705818 2.556057 3.756815 2.392149 2.545806 16 H 3.378402 3.756443 4.251402 2.457435 2.632852 6 7 8 9 10 6 H 0.000000 7 C 2.127151 0.000000 8 H 3.056257 1.075852 0.000000 9 C 2.776871 2.878931 3.574161 0.000000 10 H 2.921941 3.573771 4.424154 1.075850 0.000000 11 C 2.705511 1.389367 2.121311 2.676204 3.198780 12 H 2.555916 2.127322 3.056376 2.775950 2.920504 13 H 3.756522 2.130314 2.437642 3.479290 4.042276 14 C 2.392046 2.677096 3.200376 1.389305 2.121263 15 H 3.106297 2.777507 2.923044 2.127433 3.056444 16 H 2.545430 3.479996 4.044026 2.130017 2.437148 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.075983 1.801332 0.000000 14 C 3.146613 3.447496 4.036862 0.000000 15 H 3.448423 4.022892 4.165998 1.074243 0.000000 16 H 4.036357 4.164189 5.000279 1.076006 1.801567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977169 -1.205852 0.257103 2 1 0 -0.823294 -1.277187 1.317877 3 1 0 -1.301513 -2.125489 -0.197683 4 6 0 0.977440 1.205928 -0.256416 5 1 0 1.301964 2.125176 0.199013 6 1 0 0.823333 1.278029 -1.317081 7 6 0 1.412584 -0.000514 0.277561 8 1 0 1.804892 -0.000986 1.279335 9 6 0 -1.412294 0.000271 -0.277695 10 1 0 -1.804069 0.000100 -1.279676 11 6 0 0.976320 -1.206443 -0.256993 12 1 0 0.821698 -1.277887 -1.317641 13 1 0 1.300083 -2.126353 0.197631 14 6 0 -0.976836 1.206578 0.256505 15 1 0 -0.822791 1.278870 1.317185 16 1 0 -1.300576 2.125913 -0.199352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906632 4.0340827 2.4717462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50793 -0.50754 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14409 0.20684 0.28003 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34115 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41865 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57306 0.57354 0.88000 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98265 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12135 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41952 1.43382 Alpha virt. eigenvalues -- 1.45966 1.48855 1.61267 1.62722 1.67688 Alpha virt. eigenvalues -- 1.77725 1.95856 2.00061 2.28234 2.30821 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373308 0.397081 0.387641 -0.018433 0.000187 0.000460 2 H 0.397081 0.474410 -0.024074 0.000461 -0.000011 -0.000005 3 H 0.387641 -0.024074 0.471746 0.000187 0.000000 -0.000011 4 C -0.018433 0.000461 0.000187 5.373136 0.387654 0.397099 5 H 0.000187 -0.000011 0.000000 0.387654 0.471773 -0.024082 6 H 0.000460 -0.000005 -0.000011 0.397099 -0.024082 0.474426 7 C -0.055850 -0.006385 0.001084 0.438537 -0.044499 -0.049750 8 H 0.000215 0.000398 -0.000016 -0.042374 -0.002382 0.002275 9 C 0.438268 -0.049751 -0.044475 -0.055813 0.001083 -0.006399 10 H -0.042382 0.002275 -0.002378 0.000218 -0.000016 0.000397 11 C 0.093467 -0.020999 -0.010564 -0.112848 0.003387 0.000552 12 H -0.021047 0.000960 -0.000562 0.000557 -0.000042 0.001856 13 H -0.010555 -0.000562 -0.000293 0.003384 -0.000062 -0.000042 14 C -0.112834 0.000551 0.003385 0.093165 -0.010518 -0.021022 15 H 0.000555 0.001854 -0.000042 -0.021002 -0.000563 0.000959 16 H 0.003386 -0.000042 -0.000062 -0.010527 -0.000292 -0.000564 7 8 9 10 11 12 1 C -0.055850 0.000215 0.438268 -0.042382 0.093467 -0.021047 2 H -0.006385 0.000398 -0.049751 0.002275 -0.020999 0.000960 3 H 0.001084 -0.000016 -0.044475 -0.002378 -0.010564 -0.000562 4 C 0.438537 -0.042374 -0.055813 0.000218 -0.112848 0.000557 5 H -0.044499 -0.002382 0.001083 -0.000016 0.003387 -0.000042 6 H -0.049750 0.002275 -0.006399 0.000397 0.000552 0.001856 7 C 5.303784 0.407689 -0.052678 0.000011 0.438350 -0.049727 8 H 0.407689 0.468743 0.000009 0.000004 -0.042380 0.002275 9 C -0.052678 0.000009 5.303899 0.407690 -0.055906 -0.006406 10 H 0.000011 0.000004 0.407690 0.468729 0.000216 0.000399 11 C 0.438350 -0.042380 -0.055906 0.000216 5.373224 0.397074 12 H -0.049727 0.002275 -0.006406 0.000399 0.397074 0.474464 13 H -0.044449 -0.002377 0.001086 -0.000016 0.387631 -0.024089 14 C -0.055767 0.000218 0.438574 -0.042376 -0.018435 0.000461 15 H -0.006382 0.000396 -0.049705 0.002273 0.000461 -0.000005 16 H 0.001083 -0.000016 -0.044515 -0.002380 0.000187 -0.000011 13 14 15 16 1 C -0.010555 -0.112834 0.000555 0.003386 2 H -0.000562 0.000551 0.001854 -0.000042 3 H -0.000293 0.003385 -0.000042 -0.000062 4 C 0.003384 0.093165 -0.021002 -0.010527 5 H -0.000062 -0.010518 -0.000563 -0.000292 6 H -0.000042 -0.021022 0.000959 -0.000564 7 C -0.044449 -0.055767 -0.006382 0.001083 8 H -0.002377 0.000218 0.000396 -0.000016 9 C 0.001086 0.438574 -0.049705 -0.044515 10 H -0.000016 -0.042376 0.002273 -0.002380 11 C 0.387631 -0.018435 0.000461 0.000187 12 H -0.024089 0.000461 -0.000005 -0.000011 13 H 0.471736 0.000187 -0.000011 0.000000 14 C 0.000187 5.373095 0.397084 0.387645 15 H -0.000011 0.397084 0.474339 -0.024072 16 H 0.000000 0.387645 -0.024072 0.471782 Mulliken atomic charges: 1 1 C -0.433467 2 H 0.223839 3 H 0.218435 4 C -0.433400 5 H 0.218383 6 H 0.223851 7 C -0.225049 8 H 0.207323 9 C -0.224961 10 H 0.207337 11 C -0.433415 12 H 0.223844 13 H 0.218432 14 C -0.433412 15 H 0.223863 16 H 0.218398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008807 4 C 0.008835 7 C -0.017726 9 C -0.017624 11 C 0.008860 14 C 0.008849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0007 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6429 ZZ= -36.8777 XY= 0.0033 XZ= 2.0256 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4075 YY= 3.3211 ZZ= 2.0863 XY= 0.0033 XZ= 2.0256 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -0.0060 ZZZ= 0.0006 XYY= -0.0005 XXY= -0.0017 XXZ= 0.0039 XZZ= -0.0034 YZZ= 0.0030 YYZ= -0.0006 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5996 YYYY= -308.2328 ZZZZ= -86.4948 XXXY= 0.0232 XXXZ= 13.2406 YYYX= 0.0081 YYYZ= -0.0026 ZZZX= 2.6536 ZZZY= 0.0002 XXYY= -111.4649 XXZZ= -73.4583 YYZZ= -68.8281 XXYZ= -0.0033 YYXZ= 4.0243 ZZXY= 0.0015 N-N= 2.317622610687D+02 E-N=-1.001865425845D+03 KE= 2.312267539207D+02 1|1|UNPC-CHWS-LAP69|FTS|RHF|3-21G|C6H10|MTS110|28-Oct-2012|0||# opt=(c alcfc,qst2,noeigen) freq hf/3-21g||MS_boat_ts_OPT_FREQ_QST2_FAIL||0,1| C,0.8996160244,1.1184877995,1.4184470229|H,0.2321466734,0.3043823404,1 .6322781215|H,1.4499433308,1.4656757745,2.2753956884|C,-0.6281238503,2 .2199840223,-1.102188286|H,-1.1789149419,1.8723934329,-1.9586681638|H, 0.0394567532,3.0337744767,-1.3167546872|C,-1.2204538564,2.1514703919,0 .1525764578|H,-2.0663075599,1.4990666028,0.2804736136|C,1.4923607092,1 .1877519861,0.1638822501|H,2.3378886615,1.8406913768,0.0365759758|C,-0 .5207423053,2.5486152765,1.2852810443|H,0.1535879743,3.3816891668,1.21 27980166|H,-0.9895619034,2.4519262521,2.2489192526|C,0.7935054517,0.79 04477393,-0.9692194738|H,0.1196190302,-0.0430628307,-0.897552977|H,1.2 629556186,0.8882746821,-1.9324617057||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.6193224|RMSD=3.485e-009|RMSF=3.359e-005|Dipole=0.0002969,-0 .0000953,0.0002696|Quadrupole=-1.2583485,-1.1732679,2.4316163,3.156571 3,-0.2668261,0.3597563|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 21 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 10:26:39 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_boat_ts_OPT_FREQ_QST2_FAIL.chk ----------------------------- MS_boat_ts_OPT_FREQ_QST2_FAIL ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8996160244,1.1184877995,1.4184470229 H,0,0.2321466734,0.3043823404,1.6322781215 H,0,1.4499433308,1.4656757745,2.2753956884 C,0,-0.6281238503,2.2199840223,-1.102188286 H,0,-1.1789149419,1.8723934329,-1.9586681638 H,0,0.0394567532,3.0337744767,-1.3167546872 C,0,-1.2204538564,2.1514703919,0.1525764578 H,0,-2.0663075599,1.4990666028,0.2804736136 C,0,1.4923607092,1.1877519861,0.1638822501 H,0,2.3378886615,1.8406913768,0.0365759758 C,0,-0.5207423053,2.5486152765,1.2852810443 H,0,0.1535879743,3.3816891668,1.2127980166 H,0,-0.9895619034,2.4519262521,2.2489192526 C,0,0.7935054517,0.7904477393,-0.9692194738 H,0,0.1196190302,-0.0430628307,-0.897552977 H,0,1.2629556186,0.8882746821,-1.9324617057 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) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 3.1466 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.3893 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3894 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 3.1466 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8152 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 97.0694 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.8575 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 140.6575 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 119.0057 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 57.7442 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 140.6334 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 97.0924 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 57.7385 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.8191 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 118.9966 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.8643 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 118.1966 calculate D2E/DX2 analytically ! ! A14 A(4,7,11) 120.4992 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 118.1885 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 118.1923 calculate D2E/DX2 analytically ! ! A17 A(1,9,14) 120.5061 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.1892 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.8685 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 119.014 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 57.7581 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.8051 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 97.0528 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 140.6648 calculate D2E/DX2 analytically ! ! A25 A(9,14,11) 57.7208 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 118.8836 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 118.9897 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 97.1072 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 140.6082 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8256 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -37.4711 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.9633 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 60.2528 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -179.9474 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 37.5604 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -82.2234 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) 82.3184 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) -60.1738 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) -179.9576 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -164.4862 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) 35.8122 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -18.11 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,14) -177.8116 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 115.9772 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,14) -43.7243 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -115.9763 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,11) 43.7148 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 18.0844 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,11) 177.7756 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 164.4647 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,11) -35.8442 calculate D2E/DX2 analytically ! ! D22 D(4,7,11,12) 35.8168 calculate D2E/DX2 analytically ! ! D23 D(4,7,11,13) -177.7936 calculate D2E/DX2 analytically ! ! D24 D(4,7,11,14) -43.6983 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,12) -164.4904 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,13) -18.1009 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,14) 115.9945 calculate D2E/DX2 analytically ! ! D28 D(1,9,14,11) 43.7416 calculate D2E/DX2 analytically ! ! D29 D(1,9,14,15) -35.8113 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,16) 177.7718 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,11) -115.9605 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,15) 164.4865 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,16) 18.0696 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,9) -179.9849 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,15) -60.1837 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,16) 82.3109 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) 60.2045 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -179.9944 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -37.4998 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) -82.2246 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 37.5766 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -179.9288 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 0.899616 1.118488 1.418447 2 1 0 0.232147 0.304382 1.632278 3 1 0 1.449943 1.465676 2.275396 4 6 0 -0.628124 2.219984 -1.102188 5 1 0 -1.178915 1.872393 -1.958668 6 1 0 0.039457 3.033774 -1.316755 7 6 0 -1.220454 2.151470 0.152576 8 1 0 -2.066308 1.499067 0.280474 9 6 0 1.492361 1.187752 0.163882 10 1 0 2.337889 1.840691 0.036576 11 6 0 -0.520742 2.548615 1.285281 12 1 0 0.153588 3.381689 1.212798 13 1 0 -0.989562 2.451926 2.248919 14 6 0 0.793505 0.790448 -0.969219 15 1 0 0.119619 -0.043063 -0.897553 16 1 0 1.262956 0.888275 -1.932462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.075993 1.801453 0.000000 4 C 3.146567 3.447739 4.036758 0.000000 5 H 4.036530 4.164691 5.000361 1.075987 0.000000 6 H 3.448119 4.022873 4.165567 1.074224 1.801468 7 C 2.676598 2.776923 3.479612 1.389238 2.130015 8 H 3.199457 2.921907 4.042876 2.121285 2.437333 9 C 1.389272 2.127127 2.130148 2.676732 3.479895 10 H 2.121267 3.056249 2.437498 3.199668 4.043502 11 C 2.020004 2.392453 2.456967 2.412372 3.378413 12 H 2.391847 3.106759 2.545733 2.705512 3.756559 13 H 2.456977 2.546520 2.631459 3.378514 4.251530 14 C 2.412431 2.705397 3.378516 2.020466 2.457653 15 H 2.705818 2.556057 3.756815 2.392149 2.545806 16 H 3.378402 3.756443 4.251402 2.457435 2.632852 6 7 8 9 10 6 H 0.000000 7 C 2.127151 0.000000 8 H 3.056257 1.075852 0.000000 9 C 2.776871 2.878931 3.574161 0.000000 10 H 2.921941 3.573771 4.424154 1.075850 0.000000 11 C 2.705511 1.389367 2.121311 2.676204 3.198780 12 H 2.555916 2.127322 3.056376 2.775950 2.920504 13 H 3.756522 2.130314 2.437642 3.479290 4.042276 14 C 2.392046 2.677096 3.200376 1.389305 2.121263 15 H 3.106297 2.777507 2.923044 2.127433 3.056444 16 H 2.545430 3.479996 4.044026 2.130017 2.437148 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.075983 1.801332 0.000000 14 C 3.146613 3.447496 4.036862 0.000000 15 H 3.448423 4.022892 4.165998 1.074243 0.000000 16 H 4.036357 4.164189 5.000279 1.076006 1.801567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977169 -1.205852 0.257103 2 1 0 -0.823294 -1.277187 1.317877 3 1 0 -1.301513 -2.125489 -0.197683 4 6 0 0.977440 1.205928 -0.256416 5 1 0 1.301964 2.125176 0.199013 6 1 0 0.823333 1.278029 -1.317081 7 6 0 1.412584 -0.000514 0.277561 8 1 0 1.804892 -0.000986 1.279335 9 6 0 -1.412294 0.000271 -0.277695 10 1 0 -1.804069 0.000100 -1.279676 11 6 0 0.976320 -1.206443 -0.256993 12 1 0 0.821698 -1.277887 -1.317641 13 1 0 1.300083 -2.126353 0.197631 14 6 0 -0.976836 1.206578 0.256505 15 1 0 -0.822791 1.278870 1.317185 16 1 0 -1.300576 2.125913 -0.199352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906632 4.0340827 2.4717462 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 231.7622610687 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\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_boat_ts_OPT_FREQ_QST2_FAIL.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) = -231.619322365 A.U. after 1 cycles Convg = 0.7103D-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= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.82D-08 6.73D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.22D-09 1.11D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.58D-10 3.11D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.64D-12 5.35D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.76D-14 8.64D-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= 6.97D-02 1.25D-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= 2.28D-03 1.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50793 -0.50754 -0.50296 Alpha occ. eigenvalues -- -0.47900 -0.33718 -0.28101 Alpha virt. eigenvalues -- 0.14409 0.20684 0.28003 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34115 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41865 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57306 0.57354 0.88000 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98265 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12135 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29578 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41952 1.43382 Alpha virt. eigenvalues -- 1.45966 1.48855 1.61267 1.62722 1.67688 Alpha virt. eigenvalues -- 1.77725 1.95856 2.00061 2.28234 2.30821 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373308 0.397081 0.387641 -0.018433 0.000187 0.000460 2 H 0.397081 0.474410 -0.024074 0.000461 -0.000011 -0.000005 3 H 0.387641 -0.024074 0.471746 0.000187 0.000000 -0.000011 4 C -0.018433 0.000461 0.000187 5.373136 0.387654 0.397099 5 H 0.000187 -0.000011 0.000000 0.387654 0.471773 -0.024082 6 H 0.000460 -0.000005 -0.000011 0.397099 -0.024082 0.474426 7 C -0.055850 -0.006385 0.001084 0.438537 -0.044499 -0.049750 8 H 0.000215 0.000398 -0.000016 -0.042374 -0.002382 0.002275 9 C 0.438268 -0.049751 -0.044475 -0.055813 0.001083 -0.006399 10 H -0.042382 0.002275 -0.002378 0.000218 -0.000016 0.000397 11 C 0.093467 -0.020999 -0.010564 -0.112848 0.003387 0.000552 12 H -0.021047 0.000960 -0.000562 0.000557 -0.000042 0.001856 13 H -0.010555 -0.000562 -0.000293 0.003384 -0.000062 -0.000042 14 C -0.112834 0.000551 0.003385 0.093165 -0.010518 -0.021022 15 H 0.000555 0.001854 -0.000042 -0.021002 -0.000563 0.000959 16 H 0.003386 -0.000042 -0.000062 -0.010527 -0.000292 -0.000564 7 8 9 10 11 12 1 C -0.055850 0.000215 0.438268 -0.042382 0.093467 -0.021047 2 H -0.006385 0.000398 -0.049751 0.002275 -0.020999 0.000960 3 H 0.001084 -0.000016 -0.044475 -0.002378 -0.010564 -0.000562 4 C 0.438537 -0.042374 -0.055813 0.000218 -0.112848 0.000557 5 H -0.044499 -0.002382 0.001083 -0.000016 0.003387 -0.000042 6 H -0.049750 0.002275 -0.006399 0.000397 0.000552 0.001856 7 C 5.303784 0.407689 -0.052678 0.000011 0.438350 -0.049727 8 H 0.407689 0.468743 0.000009 0.000004 -0.042380 0.002275 9 C -0.052678 0.000009 5.303899 0.407690 -0.055906 -0.006406 10 H 0.000011 0.000004 0.407690 0.468729 0.000216 0.000399 11 C 0.438350 -0.042380 -0.055906 0.000216 5.373224 0.397074 12 H -0.049727 0.002275 -0.006406 0.000399 0.397074 0.474464 13 H -0.044449 -0.002377 0.001086 -0.000016 0.387631 -0.024089 14 C -0.055767 0.000218 0.438574 -0.042376 -0.018435 0.000461 15 H -0.006382 0.000396 -0.049705 0.002273 0.000461 -0.000005 16 H 0.001083 -0.000016 -0.044515 -0.002380 0.000187 -0.000011 13 14 15 16 1 C -0.010555 -0.112834 0.000555 0.003386 2 H -0.000562 0.000551 0.001854 -0.000042 3 H -0.000293 0.003385 -0.000042 -0.000062 4 C 0.003384 0.093165 -0.021002 -0.010527 5 H -0.000062 -0.010518 -0.000563 -0.000292 6 H -0.000042 -0.021022 0.000959 -0.000564 7 C -0.044449 -0.055767 -0.006382 0.001083 8 H -0.002377 0.000218 0.000396 -0.000016 9 C 0.001086 0.438574 -0.049705 -0.044515 10 H -0.000016 -0.042376 0.002273 -0.002380 11 C 0.387631 -0.018435 0.000461 0.000187 12 H -0.024089 0.000461 -0.000005 -0.000011 13 H 0.471736 0.000187 -0.000011 0.000000 14 C 0.000187 5.373095 0.397084 0.387645 15 H -0.000011 0.397084 0.474339 -0.024072 16 H 0.000000 0.387645 -0.024072 0.471782 Mulliken atomic charges: 1 1 C -0.433467 2 H 0.223839 3 H 0.218435 4 C -0.433400 5 H 0.218383 6 H 0.223852 7 C -0.225049 8 H 0.207323 9 C -0.224961 10 H 0.207337 11 C -0.433415 12 H 0.223844 13 H 0.218432 14 C -0.433412 15 H 0.223863 16 H 0.218398 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008807 4 C 0.008835 7 C -0.017726 9 C -0.017624 11 C 0.008860 14 C 0.008849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084238 2 H -0.009760 3 H 0.018039 4 C 0.084364 5 H 0.018035 6 H -0.009758 7 C -0.212620 8 H 0.027447 9 C -0.212512 10 H 0.027447 11 C 0.084333 12 H -0.009786 13 H 0.018039 14 C 0.084117 15 H -0.009676 16 H 0.018053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092517 2 H 0.000000 3 H 0.000000 4 C 0.092641 5 H 0.000000 6 H 0.000000 7 C -0.185172 8 H 0.000000 9 C -0.185065 10 H 0.000000 11 C 0.092585 12 H 0.000000 13 H 0.000000 14 C 0.092494 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0007 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6429 ZZ= -36.8777 XY= 0.0033 XZ= 2.0256 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4075 YY= 3.3211 ZZ= 2.0863 XY= 0.0033 XZ= 2.0256 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -0.0060 ZZZ= 0.0006 XYY= -0.0005 XXY= -0.0017 XXZ= 0.0039 XZZ= -0.0034 YZZ= 0.0030 YYZ= -0.0006 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5996 YYYY= -308.2328 ZZZZ= -86.4948 XXXY= 0.0232 XXXZ= 13.2406 YYYX= 0.0081 YYYZ= -0.0026 ZZZX= 2.6536 ZZZY= 0.0002 XXYY= -111.4649 XXZZ= -73.4583 YYZZ= -68.8281 XXYZ= -0.0033 YYXZ= 4.0243 ZZXY= 0.0015 N-N= 2.317622610687D+02 E-N=-1.001865426092D+03 KE= 2.312267540007D+02 Exact polarizability: 64.166 0.002 70.936 5.809 -0.001 49.760 Approx polarizability: 63.875 0.002 69.185 7.405 -0.001 45.873 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 --- -818.0412 -3.9231 0.0005 0.0006 0.0007 1.8994 Low frequencies --- 3.5031 209.5743 396.0430 ****** 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 -- -818.0412 209.5743 396.0430 Red. masses -- 9.8845 2.2188 6.7646 Frc consts -- 3.8972 0.0574 0.6251 IR Inten -- 5.8763 1.5746 0.0000 Raman Activ -- 0.0004 0.0000 16.8782 Depolar (P) -- 0.3329 0.4449 0.3849 Depolar (U) -- 0.4996 0.6159 0.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 5 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 6 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 7 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 13 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2311 421.9878 497.0400 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0003 6.3511 0.0000 Raman Activ -- 17.2073 0.0005 3.8813 Depolar (P) -- 0.7500 0.7295 0.5420 Depolar (U) -- 0.8571 0.8436 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 5 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 6 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 8 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 13 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 14 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 15 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 8 9 A A A Frequencies -- 528.1332 574.8910 876.1454 Red. masses -- 1.5773 2.6373 1.5973 Frc consts -- 0.2592 0.5136 0.7224 IR Inten -- 1.2952 0.0000 167.8016 Raman Activ -- 0.0000 36.2268 0.2365 Depolar (P) -- 0.7415 0.7495 0.7215 Depolar (U) -- 0.8516 0.8568 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 2 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.12 0.02 -0.02 3 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.30 0.03 0.09 4 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 5 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.41 0.02 0.14 6 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.16 0.04 -0.04 7 6 0.10 0.00 0.05 0.22 0.00 0.02 0.16 0.00 -0.02 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.39 0.00 0.20 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.13 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.26 0.00 0.15 11 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 12 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.16 -0.04 -0.04 13 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.41 -0.02 0.14 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.12 -0.02 -0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.31 -0.03 0.09 10 11 12 A A A Frequencies -- 876.6082 905.2420 909.6505 Red. masses -- 1.3957 1.1816 1.1448 Frc consts -- 0.6319 0.5705 0.5581 IR Inten -- 4.1671 30.2789 0.0062 Raman Activ -- 9.5143 0.0002 0.7414 Depolar (P) -- 0.7221 0.6852 0.7500 Depolar (U) -- 0.8386 0.8132 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 2 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 3 1 -0.36 -0.01 0.17 0.42 -0.02 -0.16 0.21 0.11 -0.26 4 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 5 1 0.25 0.02 -0.14 0.42 -0.02 -0.17 -0.20 -0.11 0.25 6 1 -0.11 -0.05 0.03 0.18 -0.03 -0.05 0.29 0.19 -0.07 7 6 -0.09 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 8 1 0.36 0.00 -0.13 0.00 -0.11 0.00 0.00 0.06 0.00 9 6 0.13 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.46 0.00 0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 0.00 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.11 0.05 0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 1 0.25 -0.02 -0.14 -0.42 -0.02 0.17 0.20 -0.11 -0.25 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 15 1 0.16 -0.06 -0.04 -0.18 -0.03 0.05 0.28 -0.20 -0.07 16 1 -0.36 0.01 0.17 -0.42 -0.02 0.16 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1890 1087.0902 1097.0643 Red. masses -- 1.2974 1.9474 1.2732 Frc consts -- 0.7940 1.3559 0.9028 IR Inten -- 3.4663 0.0007 38.3573 Raman Activ -- 0.0002 36.4947 0.0005 Depolar (P) -- 0.2183 0.1282 0.1124 Depolar (U) -- 0.3583 0.2272 0.2020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 0.24 0.08 -0.05 3 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 4 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 5 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 6 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 7 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 8 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 11 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 13 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.01 0.15 0.22 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4608 1135.3166 1137.3836 Red. masses -- 1.0524 1.7034 1.0262 Frc consts -- 0.7605 1.2936 0.7821 IR Inten -- 0.0003 4.3058 2.7799 Raman Activ -- 3.5638 0.0000 0.0000 Depolar (P) -- 0.7500 0.7371 0.6704 Depolar (U) -- 0.8571 0.8487 0.8027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 2 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 3 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 4 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 5 1 -0.25 0.16 -0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 6 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 7 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 8 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 13 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9394 1222.0203 1247.4266 Red. masses -- 1.2575 1.1710 1.2330 Frc consts -- 1.0054 1.0303 1.1305 IR Inten -- 0.0000 0.0001 0.0003 Raman Activ -- 21.0091 12.6645 7.7071 Depolar (P) -- 0.6652 0.0868 0.7500 Depolar (U) -- 0.7989 0.1597 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.16 -0.01 -0.01 0.44 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 0.09 4 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 5 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 6 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 7 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 8 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2281 1367.8138 1391.5376 Red. masses -- 1.3422 1.4595 1.8716 Frc consts -- 1.2699 1.6088 2.1352 IR Inten -- 6.1864 2.9486 0.0000 Raman Activ -- 0.0003 0.0000 23.8983 Depolar (P) -- 0.6379 0.4059 0.2110 Depolar (U) -- 0.7789 0.5774 0.3485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 5 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 6 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 7 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 8 1 0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 13 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 15 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 25 26 27 A A A Frequencies -- 1411.8522 1414.4127 1575.2088 Red. masses -- 1.3656 1.9619 1.4007 Frc consts -- 1.6038 2.3124 2.0477 IR Inten -- 0.0000 1.1701 4.9106 Raman Activ -- 26.1057 0.0003 0.0000 Depolar (P) -- 0.7500 0.7500 0.4661 Depolar (U) -- 0.8571 0.8571 0.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 5 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 6 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 7 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 8 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 9 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9686 1677.6978 1679.4397 Red. masses -- 1.2442 1.4319 1.2230 Frc consts -- 1.8906 2.3746 2.0325 IR Inten -- 0.0000 0.2003 11.5375 Raman Activ -- 18.3102 0.0003 0.0026 Depolar (P) -- 0.7500 0.6717 0.7464 Depolar (U) -- 0.8571 0.8036 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.02 0.01 -0.06 0.03 2 1 0.08 0.26 0.01 -0.11 -0.33 -0.03 0.08 0.33 0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 -0.07 0.15 -0.33 4 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 5 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 6 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 7 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 8 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 9 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 12 1 0.08 -0.26 0.01 0.11 -0.34 0.03 0.07 -0.32 0.04 13 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.31 14 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 -0.08 0.26 -0.02 0.11 -0.35 0.03 0.07 -0.33 0.05 16 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6854 1731.9199 3299.2002 Red. masses -- 1.2184 2.5158 1.0604 Frc consts -- 2.0278 4.4461 6.8007 IR Inten -- 0.0018 0.0000 18.9459 Raman Activ -- 18.7550 3.3120 0.1786 Depolar (P) -- 0.7471 0.7500 0.6284 Depolar (U) -- 0.8552 0.8571 0.7718 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 2 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.24 3 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.10 -0.31 -0.16 4 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.01 0.03 -0.01 5 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.33 -0.17 6 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.27 7 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 8 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 9 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.24 13 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.10 0.30 -0.15 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.05 0.01 0.28 16 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 -0.12 0.34 -0.18 34 35 36 A A A Frequencies -- 3299.6941 3303.9977 3306.0577 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0667 0.0077 42.1584 Raman Activ -- 48.6053 148.8915 0.0231 Depolar (P) -- 0.7500 0.2692 0.3676 Depolar (U) -- 0.8571 0.4242 0.5376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.06 0.01 -0.34 0.04 -0.01 0.22 -0.06 0.01 -0.33 3 1 0.12 0.34 0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 4 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 1 -0.10 -0.30 -0.16 0.11 0.30 0.16 0.11 0.31 0.16 6 1 0.05 -0.01 0.30 -0.04 0.01 -0.24 -0.06 0.02 -0.34 7 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 -0.15 0.00 -0.36 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.14 0.00 0.35 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.06 -0.01 -0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 13 1 0.11 -0.34 0.18 0.10 -0.29 0.15 -0.11 0.32 -0.17 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.05 0.01 0.33 16 1 -0.10 0.31 -0.16 -0.10 0.29 -0.15 -0.11 0.30 -0.16 37 38 39 A A A Frequencies -- 3316.8809 3319.4638 3372.4973 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4693 IR Inten -- 26.5673 0.0010 6.2384 Raman Activ -- 0.0071 320.2286 0.0084 Depolar (P) -- 0.2631 0.1412 0.6629 Depolar (U) -- 0.4167 0.2475 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 2 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 3 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 5 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 6 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 7 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 8 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 12 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 13 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1262 3378.4905 3383.0067 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4995 IR Inten -- 0.0034 0.0028 43.2962 Raman Activ -- 124.6950 93.3280 0.0161 Depolar (P) -- 0.6440 0.7494 0.6748 Depolar (U) -- 0.7834 0.8567 0.8059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 -0.05 0.03 -0.32 0.06 -0.03 0.39 -0.06 0.03 -0.36 3 1 -0.09 -0.27 -0.13 0.10 0.30 0.14 -0.09 -0.27 -0.13 4 6 -0.01 -0.02 -0.04 0.01 0.02 0.05 0.01 0.02 0.04 5 1 0.09 0.26 0.13 -0.10 -0.30 -0.14 -0.09 -0.27 -0.13 6 1 0.05 -0.03 0.32 -0.06 0.03 -0.40 -0.06 0.03 -0.37 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 11 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 0.06 0.03 0.37 0.05 0.02 0.36 -0.06 -0.03 -0.36 13 1 0.10 -0.30 0.14 0.09 -0.26 0.13 -0.09 0.27 -0.13 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.38 -0.05 -0.02 -0.34 -0.06 -0.03 -0.36 16 1 -0.10 0.30 -0.15 -0.09 0.25 -0.12 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 393.13300 447.37338 730.14826 X 0.99990 0.00022 0.01382 Y -0.00022 1.00000 -0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11862 Rotational constants (GHZ): 4.59066 4.03408 2.47175 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.8 (Joules/Mol) 95.77218 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.82 603.18 607.15 715.13 (Kelvin) 759.86 827.14 1260.58 1261.24 1302.44 1308.78 1466.38 1564.08 1578.43 1593.39 1633.47 1636.44 1676.09 1758.21 1794.77 1823.26 1967.98 2002.11 2031.34 2035.02 2266.37 2310.63 2413.83 2416.34 2418.13 2491.84 4746.81 4747.52 4753.71 4756.67 4772.25 4775.96 4852.27 4860.36 4860.89 4867.39 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813342D-57 -57.089727 -131.453954 Total V=0 0.129326D+14 13.111687 30.190775 Vib (Bot) 0.216930D-69 -69.663681 -160.406553 Vib (Bot) 1 0.947875D+00 -0.023249 -0.053533 Vib (Bot) 2 0.451343D+00 -0.345494 -0.795528 Vib (Bot) 3 0.419083D+00 -0.377700 -0.869687 Vib (Bot) 4 0.415468D+00 -0.381463 -0.878350 Vib (Bot) 5 0.331531D+00 -0.479475 -1.104033 Vib (Bot) 6 0.303346D+00 -0.518062 -1.192882 Vib (Bot) 7 0.266418D+00 -0.574437 -1.322690 Vib (V=0) 0.344931D+01 0.537733 1.238175 Vib (V=0) 1 0.157167D+01 0.196360 0.452136 Vib (V=0) 2 0.117358D+01 0.069513 0.160059 Vib (V=0) 3 0.115240D+01 0.061605 0.141850 Vib (V=0) 4 0.115009D+01 0.060731 0.139838 Vib (V=0) 5 0.109993D+01 0.041364 0.095244 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106655D+01 0.027981 0.064429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108157 11.761966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038677 -0.000007938 0.000018149 2 1 -0.000022490 0.000018159 0.000015832 3 1 -0.000006842 0.000017858 -0.000000221 4 6 -0.000065296 0.000101938 0.000018681 5 1 0.000029317 -0.000028261 -0.000015871 6 1 0.000016554 -0.000000640 -0.000016164 7 6 0.000010890 -0.000029215 0.000031922 8 1 0.000005656 -0.000005171 -0.000002999 9 6 0.000014900 -0.000056483 -0.000111342 10 1 -0.000002575 0.000002924 -0.000001494 11 6 0.000032248 -0.000010037 -0.000004234 12 1 -0.000004778 0.000013741 -0.000007056 13 1 -0.000018544 -0.000022020 0.000000763 14 6 0.000077704 -0.000000042 0.000074413 15 1 0.000009624 0.000003304 0.000007430 16 1 -0.000037692 0.000001882 -0.000007811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111342 RMS 0.000033586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079265 RMS 0.000019746 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 --- -0.27721 0.00751 0.00888 0.01579 0.01603 Eigenvalues --- 0.01702 0.02538 0.02691 0.02834 0.02948 Eigenvalues --- 0.03102 0.03643 0.03929 0.04885 0.05161 Eigenvalues --- 0.05728 0.07222 0.07923 0.08186 0.08291 Eigenvalues --- 0.08513 0.08844 0.09575 0.14241 0.14941 Eigenvalues --- 0.15549 0.16616 0.29221 0.38965 0.39052 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39646 Eigenvalues --- 0.39761 0.39762 0.39919 0.46500 0.47688 Eigenvalues --- 0.53280 0.59826 Eigenvectors required to have negative eigenvalues: A6 A21 A9 A25 R9 1 -0.25438 -0.25436 0.25434 0.25434 -0.24278 R11 R7 R4 A20 A5 1 0.24272 0.24269 -0.24268 0.15557 0.15557 Angle between quadratic step and forces= 72.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051025 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 5.94615 -0.00001 0.00000 0.00019 0.00019 5.94634 R4 2.62534 0.00007 0.00000 -0.00001 -0.00001 2.62534 R5 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R6 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R7 2.62528 0.00002 0.00000 0.00006 0.00006 2.62534 R8 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62552 0.00000 0.00000 -0.00019 -0.00019 2.62534 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62541 -0.00008 0.00000 -0.00007 -0.00007 2.62534 R12 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R13 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R14 5.94624 0.00000 0.00000 0.00010 0.00010 5.94634 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A2 1.69418 0.00000 0.00000 0.00019 0.00019 1.69437 A3 2.07446 0.00001 0.00000 0.00029 0.00029 2.07474 A4 2.45494 -0.00003 0.00000 -0.00060 -0.00060 2.45433 A5 2.07704 -0.00002 0.00000 0.00003 0.00003 2.07708 A6 1.00783 0.00004 0.00000 -0.00004 -0.00004 1.00778 A7 2.45452 -0.00001 0.00000 -0.00018 -0.00018 2.45433 A8 1.69458 0.00002 0.00000 -0.00021 -0.00021 1.69437 A9 1.00773 -0.00005 0.00000 0.00005 0.00005 1.00778 A10 1.98652 -0.00001 0.00000 -0.00001 -0.00001 1.98651 A11 2.07688 0.00003 0.00000 0.00019 0.00019 2.07707 A12 2.07457 0.00001 0.00000 0.00017 0.00017 2.07474 A13 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A14 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A15 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A16 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A17 2.10323 -0.00002 0.00000 -0.00009 -0.00009 2.10314 A18 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A19 2.07465 0.00000 0.00000 0.00010 0.00010 2.07474 A20 2.07719 -0.00003 0.00000 -0.00011 -0.00011 2.07707 A21 1.00807 0.00003 0.00000 -0.00029 -0.00029 1.00778 A22 1.98627 0.00002 0.00000 0.00024 0.00024 1.98651 A23 1.69389 0.00001 0.00000 0.00048 0.00048 1.69437 A24 2.45506 -0.00003 0.00000 -0.00073 -0.00073 2.45433 A25 1.00742 -0.00002 0.00000 0.00036 0.00036 1.00778 A26 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A27 2.07676 0.00003 0.00000 0.00031 0.00031 2.07707 A28 1.69484 -0.00001 0.00000 -0.00047 -0.00047 1.69437 A29 2.45408 0.00001 0.00000 0.00026 0.00026 2.45433 A30 1.98663 0.00000 0.00000 -0.00012 -0.00012 1.98651 D1 -0.65399 -0.00002 0.00000 -0.00144 -0.00144 -0.65543 D2 -3.14095 -0.00001 0.00000 -0.00064 -0.00064 -3.14159 D3 1.05161 -0.00003 0.00000 -0.00097 -0.00097 1.05064 D4 -3.14067 0.00001 0.00000 -0.00092 -0.00092 -3.14159 D5 0.65555 0.00001 0.00000 -0.00012 -0.00012 0.65543 D6 -1.43507 0.00000 0.00000 -0.00045 -0.00045 -1.43552 D7 1.43673 -0.00001 0.00000 -0.00121 -0.00121 1.43552 D8 -1.05023 0.00000 0.00000 -0.00041 -0.00041 -1.05064 D9 -3.14085 -0.00002 0.00000 -0.00074 -0.00074 -3.14159 D10 -2.87083 -0.00001 0.00000 -0.00021 -0.00021 -2.87103 D11 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D12 -0.31608 -0.00001 0.00000 0.00051 0.00052 -0.31556 D13 -3.10340 0.00000 0.00000 0.00071 0.00071 -3.10268 D14 2.02418 -0.00003 0.00000 -0.00022 -0.00022 2.02396 D15 -0.76313 -0.00002 0.00000 -0.00003 -0.00003 -0.76316 D16 -2.02417 0.00000 0.00000 0.00021 0.00021 -2.02396 D17 0.76297 0.00001 0.00000 0.00019 0.00019 0.76316 D18 0.31563 -0.00003 0.00000 -0.00007 -0.00007 0.31556 D19 3.10277 -0.00002 0.00000 -0.00009 -0.00009 3.10268 D20 2.87045 0.00002 0.00000 0.00058 0.00058 2.87103 D21 -0.62560 0.00002 0.00000 0.00057 0.00057 -0.62503 D22 0.62512 0.00000 0.00000 -0.00009 -0.00009 0.62503 D23 -3.10308 -0.00001 0.00000 0.00040 0.00040 -3.10268 D24 -0.76268 -0.00004 0.00000 -0.00048 -0.00048 -0.76316 D25 -2.87090 0.00001 0.00000 -0.00013 -0.00013 -2.87103 D26 -0.31592 0.00000 0.00000 0.00035 0.00035 -0.31556 D27 2.02449 -0.00003 0.00000 -0.00053 -0.00053 2.02396 D28 0.76344 -0.00003 0.00000 -0.00028 -0.00028 0.76316 D29 -0.62502 -0.00001 0.00000 -0.00001 -0.00001 -0.62503 D30 3.10270 -0.00002 0.00000 -0.00002 -0.00002 3.10268 D31 -2.02389 -0.00002 0.00000 -0.00007 -0.00007 -2.02396 D32 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D33 0.31537 -0.00001 0.00000 0.00019 0.00019 0.31556 D34 -3.14133 0.00000 0.00000 -0.00026 -0.00026 -3.14159 D35 -1.05040 -0.00001 0.00000 -0.00023 -0.00023 -1.05064 D36 1.43660 -0.00002 0.00000 -0.00107 -0.00107 1.43552 D37 1.05077 0.00001 0.00000 -0.00013 -0.00013 1.05064 D38 -3.14149 0.00001 0.00000 -0.00010 -0.00010 -3.14159 D39 -0.65449 0.00000 0.00000 -0.00094 -0.00094 -0.65543 D40 -1.43509 0.00001 0.00000 -0.00043 -0.00043 -1.43552 D41 0.65583 0.00000 0.00000 -0.00040 -0.00040 0.65543 D42 -3.14035 -0.00001 0.00000 -0.00124 -0.00124 -3.14159 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001570 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.126494D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 3.1466 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3893 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3892 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3894 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(11,13) 1.076 -DE/DX = 0.0 ! ! R14 R(11,14) 3.1466 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8152 -DE/DX = 0.0 ! ! A2 A(2,1,4) 97.0694 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8575 -DE/DX = 0.0 ! ! A4 A(3,1,4) 140.6575 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.0057 -DE/DX = 0.0 ! ! A6 A(4,1,9) 57.7442 -DE/DX = 0.0 ! ! A7 A(1,4,5) 140.6334 -DE/DX = 0.0 ! ! A8 A(1,4,6) 97.0924 -DE/DX = 0.0 ! ! A9 A(1,4,7) 57.7385 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 113.8191 -DE/DX = 0.0 ! ! A11 A(5,4,7) 118.9966 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8643 -DE/DX = 0.0 ! ! A13 A(4,7,8) 118.1966 -DE/DX = 0.0 ! ! A14 A(4,7,11) 120.4992 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.1885 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.1923 -DE/DX = 0.0 ! ! A17 A(1,9,14) 120.5061 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1892 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8685 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.014 -DE/DX = 0.0 ! ! A21 A(7,11,14) 57.7581 -DE/DX = 0.0 ! ! A22 A(12,11,13) 113.8051 -DE/DX = 0.0 ! ! A23 A(12,11,14) 97.0528 -DE/DX = 0.0 ! ! A24 A(13,11,14) 140.6648 -DE/DX = 0.0 ! ! A25 A(9,14,11) 57.7208 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8836 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.9897 -DE/DX = 0.0 ! ! A28 A(11,14,15) 97.1072 -DE/DX = 0.0 ! ! A29 A(11,14,16) 140.6082 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8256 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -37.4711 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.9633 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 60.2528 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.9474 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 37.5604 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -82.2234 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 82.3184 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -60.1738 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -179.9576 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -164.4862 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 35.8122 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -18.11 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -177.8116 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 115.9772 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -43.7243 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -115.9763 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 43.7148 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 18.0844 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 177.7756 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 164.4647 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -35.8442 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 35.8168 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -177.7936 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -43.6983 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -164.4904 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -18.1009 -DE/DX = 0.0 ! ! D27 D(8,7,11,14) 115.9945 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 43.7416 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -35.8113 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 177.7718 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -115.9605 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 164.4865 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 18.0696 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) -179.9849 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) -60.1837 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) 82.3109 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) 60.2045 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -179.9944 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -37.4998 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) -82.2246 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 37.5766 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -179.9288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RHF|3-21G|C6H10|MTS110|28-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||MS_boat_ts_OP T_FREQ_QST2_FAIL||0,1|C,0.8996160244,1.1184877995,1.4184470229|H,0.232 1466734,0.3043823404,1.6322781215|H,1.4499433308,1.4656757745,2.275395 6884|C,-0.6281238503,2.2199840223,-1.102188286|H,-1.1789149419,1.87239 34329,-1.9586681638|H,0.0394567532,3.0337744767,-1.3167546872|C,-1.220 4538564,2.1514703919,0.1525764578|H,-2.0663075599,1.4990666028,0.28047 36136|C,1.4923607092,1.1877519861,0.1638822501|H,2.3378886615,1.840691 3768,0.0365759758|C,-0.5207423053,2.5486152765,1.2852810443|H,0.153587 9743,3.3816891668,1.2127980166|H,-0.9895619034,2.4519262521,2.24891925 26|C,0.7935054517,0.7904477393,-0.9692194738|H,0.1196190302,-0.0430628 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1587,-0.00001655,0.00000064,0.00001616,-0.00001089,0.00002922,-0.00003 192,-0.00000566,0.00000517,0.00000300,-0.00001490,0.00005648,0.0001113 4,0.00000257,-0.00000292,0.00000149,-0.00003225,0.00001004,0.00000423, 0.00000478,-0.00001374,0.00000706,0.00001854,0.00002202,-0.00000076,-0 .00007770,0.00000004,-0.00007441,-0.00000962,-0.00000330,-0.00000743,0 .00003769,-0.00000188,0.00000781|||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 10:28:17 2012.