Entering Link 1 = C:\G09W\l1.exe PID= 2576. 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 06-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chair&boat\boatqst2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.5722 2.21818 -1.19022 C -1.32777 0.9327 -1.04865 C -0.69358 0.30537 0.16839 C 0.69358 -0.30537 -0.16839 C 1.32777 -0.9327 1.04865 C 1.5722 -2.21818 1.19022 H -2.01374 2.61594 -2.08406 H -1.57048 0.25272 -1.8477 H 1.57048 -0.25272 1.8477 H 1.34388 -2.92707 0.41549 H 2.01374 -2.61594 2.08406 H -1.34388 2.92707 -0.41549 H -1.33076 -0.48506 0.55272 H -0.58017 1.04774 0.95115 H 0.58017 -1.04774 -0.95115 H 1.33076 0.48506 -0.55272 ------------- boat opt qst2 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.04811 0.30617 -0.1862 C -1.59601 -0.41488 -1.39319 C -2.31907 -1.51368 -1.34785 C 1.77472 2.08558 1.00184 C 1.05167 0.98678 1.04719 C 0.50376 0.26573 -0.1598 H -1.36268 1.34508 -0.20049 H -1.34443 0.0188 -2.34629 H 0.80009 0.5531 2.00029 H 0.89158 0.71549 -1.06755 H 0.81833 -0.77318 -0.14552 H -1.43593 -0.14359 0.72154 H -2.67372 -1.9958 -2.23887 H -2.58999 -1.97568 -0.41617 H 2.04564 2.54758 0.07017 H 2.12937 2.5677 1.89287 Iteration 1 RMS(Cart)= 0.14799589 RMS(Int)= 1.17660519 Iteration 2 RMS(Cart)= 0.13241265 RMS(Int)= 1.13545845 Iteration 3 RMS(Cart)= 0.10972531 RMS(Int)= 1.10411304 Iteration 4 RMS(Cart)= 0.08997318 RMS(Int)= 1.08117220 Iteration 5 RMS(Cart)= 0.06989674 RMS(Int)= 1.06416895 Iteration 6 RMS(Cart)= 0.06254015 RMS(Int)= 1.05133528 Iteration 7 RMS(Cart)= 0.05691558 RMS(Int)= 1.04173314 Iteration 8 RMS(Cart)= 0.05290875 RMS(Int)= 1.03426387 Iteration 9 RMS(Cart)= 0.04986411 RMS(Int)= 1.02853637 Iteration 10 RMS(Cart)= 0.05005968 RMS(Int)= 1.01718016 Iteration 11 RMS(Cart)= 0.04467971 RMS(Int)= 1.01030106 Iteration 12 RMS(Cart)= 0.04189007 RMS(Int)= 0.99722527 Iteration 13 RMS(Cart)= 0.05018751 RMS(Int)= 0.98164073 Iteration 14 RMS(Cart)= 0.04175054 RMS(Int)= 0.97245556 Iteration 15 RMS(Cart)= 0.04299019 RMS(Int)= 0.95681971 Iteration 16 RMS(Cart)= 0.04113336 RMS(Int)= 0.94694410 Iteration 17 RMS(Cart)= 0.02764643 RMS(Int)= 0.94038705 Iteration 18 RMS(Cart)= 0.01296379 RMS(Int)= 0.93553666 Iteration 19 RMS(Cart)= 0.01000945 RMS(Int)= 0.93180099 Iteration 20 RMS(Cart)= 0.00832716 RMS(Int)= 0.92887205 Iteration 21 RMS(Cart)= 0.00699067 RMS(Int)= 0.92653713 Iteration 22 RMS(Cart)= 0.00586342 RMS(Int)= 0.92465183 Iteration 23 RMS(Cart)= 0.00487555 RMS(Int)= 0.92310095 Iteration 24 RMS(Cart)= 0.00408027 RMS(Int)= 0.92181540 Iteration 25 RMS(Cart)= 0.00342977 RMS(Int)= 0.92074509 Iteration 26 RMS(Cart)= 0.00289057 RMS(Int)= 0.91985118 Iteration 27 RMS(Cart)= 0.00243953 RMS(Int)= 0.91910288 Iteration 28 RMS(Cart)= 0.00206017 RMS(Int)= 0.91847543 Iteration 29 RMS(Cart)= 0.00158657 RMS(Int)= 0.91794825 Iteration 30 RMS(Cart)= 0.00116000 RMS(Int)= 0.91751044 Iteration 31 RMS(Cart)= 0.00089736 RMS(Int)= 0.91715384 Iteration 32 RMS(Cart)= 0.00070593 RMS(Int)= 0.91686423 Iteration 33 RMS(Cart)= 0.00056107 RMS(Int)= 0.91662951 Iteration 34 RMS(Cart)= 0.00044868 RMS(Int)= 0.91643950 Iteration 35 RMS(Cart)= 0.00036010 RMS(Int)= 0.91628583 Iteration 36 RMS(Cart)= 0.00028964 RMS(Int)= 0.91616161 Iteration 37 RMS(Cart)= 0.00023328 RMS(Int)= 0.91606124 Iteration 38 RMS(Cart)= 0.00018803 RMS(Int)= 0.91598016 Iteration 39 RMS(Cart)= 0.00015164 RMS(Int)= 0.91591468 Iteration 40 RMS(Cart)= 0.00012233 RMS(Int)= 0.91586181 Iteration 41 RMS(Cart)= 0.00009870 RMS(Int)= 0.91581912 Iteration 42 RMS(Cart)= 0.00007965 RMS(Int)= 0.91578465 Iteration 43 RMS(Cart)= 0.00006428 RMS(Int)= 0.91575683 Iteration 44 RMS(Cart)= 0.00005188 RMS(Int)= 0.91573437 Iteration 45 RMS(Cart)= 0.00004187 RMS(Int)= 0.91571623 Iteration 46 RMS(Cart)= 0.00003379 RMS(Int)= 0.91570160 Iteration 47 RMS(Cart)= 0.00002728 RMS(Int)= 0.91568978 Iteration 48 RMS(Cart)= 0.00002202 RMS(Int)= 0.91568024 Iteration 49 RMS(Cart)= 0.00001777 RMS(Int)= 0.91567255 Iteration 50 RMS(Cart)= 0.00001434 RMS(Int)= 0.91566633 Iteration 51 RMS(Cart)= 0.00001158 RMS(Int)= 0.91566132 Iteration 52 RMS(Cart)= 0.00000934 RMS(Int)= 0.91565727 Iteration 53 RMS(Cart)= 0.00000754 RMS(Int)= 0.91565400 Iteration 54 RMS(Cart)= 0.00000609 RMS(Int)= 0.91565136 Iteration 55 RMS(Cart)= 0.00000491 RMS(Int)= 0.91564923 Iteration 56 RMS(Cart)= 0.00000397 RMS(Int)= 0.91564752 Iteration 57 RMS(Cart)= 0.00000320 RMS(Int)= 0.91564613 Iteration 58 RMS(Cart)= 0.00000258 RMS(Int)= 0.91564501 Iteration 59 RMS(Cart)= 0.00000209 RMS(Int)= 0.91564411 Iteration 60 RMS(Cart)= 0.00000168 RMS(Int)= 0.91564338 Iteration 61 RMS(Cart)= 0.00000136 RMS(Int)= 0.91564279 Iteration 62 RMS(Cart)= 0.00000110 RMS(Int)= 0.91564231 Iteration 63 RMS(Cart)= 0.00000089 RMS(Int)= 0.91564193 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.91564162 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.91564137 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.91564117 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.91564100 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.91564087 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.91564077 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.91564068 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.91564061 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91564056 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.7193 0.1822 0.2321 1.2743 2 11.2172 7.0361 -4.1416 -4.1811 1.0095 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.7215 -0.1822 -0.1300 0.7137 6 2.0351 2.0351 0.0000 0.0000 7 2.9340 7.0361 4.1416 4.1021 0.9905 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.7193 -0.1822 -0.1322 0.7257 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.7215 0.1822 0.2343 1.2863 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 0.5126 0.9434 0.7154 0.4308 0.6021 18 2.1269 1.8736 -0.1038 -0.2533 2.4409 19 2.1262 2.3217 -0.1035 0.1955 -1.8888 20 2.5478 2.2128 -0.3284 -0.3350 1.0200 21 1.6623 1.6151 0.1236 -0.0472 -0.3820 22 2.0301 2.0862 -0.0751 0.0561 -0.7479 23 2.1784 2.2140 0.0000 0.0356 24 2.0887 1.9854 -0.0363 -0.1033 2.8429 25 2.0160 1.9757 0.0363 -0.0403 -1.1097 26 1.9434 1.0337 -0.7154 -0.9098 1.2717 27 1.9194 1.9482 0.1038 0.0288 0.2776 28 1.9192 2.2030 0.1035 0.2838 2.7421 29 1.8910 2.1243 0.3284 0.2333 0.7105 30 1.9096 1.6026 -0.1236 -0.3069 2.4826 31 1.8799 2.1315 0.0751 0.2516 3.3509 32 1.9434 0.9434 -0.7154 -1.0001 1.3979 33 1.9096 1.6151 -0.1236 -0.2945 2.3820 34 1.8910 2.2128 0.3284 0.3218 0.9800 35 1.9192 2.3217 0.1035 0.4024 3.8888 36 1.9194 1.8736 0.1038 -0.0458 -0.4409 37 1.8799 2.0862 0.0751 0.2063 2.7479 38 2.1784 2.2140 0.0000 0.0356 39 2.0160 1.9854 0.0363 -0.0306 -0.8429 40 2.0887 1.9757 -0.0363 -0.1130 3.1097 41 0.5126 1.0337 0.7154 0.5211 0.7283 42 1.6623 1.6026 0.1236 -0.0597 -0.4826 43 2.5478 2.1243 -0.3284 -0.4234 1.2895 44 2.1262 2.2030 -0.1035 0.0768 -0.7421 45 2.1269 1.9482 -0.1038 -0.1787 1.7224 46 2.0301 2.1315 -0.0751 0.1014 -1.3509 47 0.4684 0.9293 0.7663 0.4609 0.6015 48 -2.6538 -1.6922 0.7660 0.9617 1.2555 49 3.1263 3.0806 -2.6561 -0.0458 0.0172 50 0.0041 0.4591 0.4851 0.4550 0.9378 51 -0.0192 0.0045 -0.0496 0.0237 -0.4784 52 -3.1415 -2.6170 3.0916 0.5245 0.1697 53 3.1416 2.9557 -3.1416 -0.1859 0.0592 54 0.4113 0.6518 0.3026 0.2405 0.7949 55 -2.3580 -1.6202 0.6647 0.7378 1.1100 56 2.3580 1.4672 -0.6647 -0.8907 1.3401 57 -0.3723 -0.8366 -0.3621 -0.4643 1.2822 58 3.1416 -3.1086 0.0000 -6.2502 59 -0.4113 -0.8100 -0.3026 -0.3987 1.3178 60 3.1416 -3.1139 0.0000 -6.2555 61 0.3723 0.8973 0.3621 0.5250 1.4498 62 -2.0010 -1.1111 0.7663 0.8899 1.1613 63 2.1858 -3.1177 -2.6561 -5.3035 1.9967 64 0.1185 0.0587 -0.0496 -0.0598 1.2046 65 1.1219 1.5128 0.7660 0.3908 0.5103 66 -0.9744 -0.4938 0.4851 0.4806 0.9906 67 -3.0417 2.6826 3.0916 5.7243 1.8516 68 3.1416 2.9557 -3.1416 -0.1859 0.0592 69 -1.0164 -0.8100 0.3026 0.2064 0.6822 70 1.0286 1.4672 0.6647 0.4386 0.6599 71 -1.0286 -1.6202 -0.6647 -0.5916 0.8900 72 1.0966 0.8973 -0.3621 -0.1992 0.5502 73 3.1416 -3.1086 0.0000 -6.2502 74 1.0164 0.6518 -0.3026 -0.3646 1.2051 75 3.1416 -3.1139 0.0000 -6.2555 76 -1.0966 -0.8366 0.3621 0.2599 0.7178 77 2.0010 0.9293 -0.7663 -1.0717 1.3985 78 -1.1219 -1.6922 -0.7660 -0.5702 0.7445 79 -0.1185 0.0045 0.0496 0.1230 2.4784 80 3.0417 -2.6170 -3.0916 -5.6587 1.8303 81 -2.1858 3.0806 2.6561 5.2664 1.9828 82 0.9744 0.4591 -0.4851 -0.5153 1.0622 83 -0.4684 -1.1111 -0.7663 -0.6427 0.8387 84 0.0192 0.0587 0.0496 0.0395 0.7954 85 -3.1263 -3.1177 2.6561 0.0086 0.0033 86 2.6538 1.5128 -0.7660 -1.1411 1.4897 87 3.1415 2.6826 -3.0916 -0.4589 0.1484 88 -0.0041 -0.4938 -0.4851 -0.4897 1.0094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.439 1.3161 1.509 estimate D2E/DX2 ! ! R2 R(1,6) 3.7234 5.9359 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4401 1.509 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7234 1.5526 5.9359 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.439 1.509 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4401 1.3161 1.509 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 54.0501 29.3697 111.351 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.3501 121.8643 109.972 estimate D2E/DX2 ! ! A3 A(2,1,12) 133.0208 121.822 109.9636 estimate D2E/DX2 ! ! A4 A(6,1,7) 126.7859 145.9774 108.3477 estimate D2E/DX2 ! ! A5 A(6,1,12) 92.5361 95.2418 109.4093 estimate D2E/DX2 ! ! A6 A(7,1,12) 119.5304 116.3134 107.7104 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.8527 124.8104 124.8104 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.7552 119.6718 115.5094 estimate D2E/DX2 ! ! A9 A(3,2,8) 113.1998 115.5094 119.6718 estimate D2E/DX2 ! ! A10 A(2,3,4) 59.2252 111.351 29.3697 estimate D2E/DX2 ! ! A11 A(2,3,13) 111.6228 109.972 121.8643 estimate D2E/DX2 ! ! A12 A(2,3,14) 126.2222 109.9636 121.822 estimate D2E/DX2 ! ! A13 A(4,3,13) 121.716 108.3477 145.9774 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.8232 109.4093 95.2418 estimate D2E/DX2 ! ! A15 A(13,3,14) 122.1243 107.7104 116.3134 estimate D2E/DX2 ! ! A16 A(3,4,5) 54.0501 111.351 29.3697 estimate D2E/DX2 ! ! A17 A(3,4,15) 92.5361 109.4093 95.2418 estimate D2E/DX2 ! ! A18 A(3,4,16) 126.7859 108.3477 145.9774 estimate D2E/DX2 ! ! A19 A(5,4,15) 133.0208 109.9636 121.822 estimate D2E/DX2 ! ! A20 A(5,4,16) 107.3501 109.972 121.8643 estimate D2E/DX2 ! ! A21 A(15,4,16) 119.5304 107.7104 116.3134 estimate D2E/DX2 ! ! A22 A(4,5,6) 126.8527 124.8104 124.8104 estimate D2E/DX2 ! ! A23 A(4,5,9) 113.7552 115.5094 119.6718 estimate D2E/DX2 ! ! A24 A(6,5,9) 113.1998 119.6718 115.5094 estimate D2E/DX2 ! ! A25 A(1,6,5) 59.2252 29.3697 111.351 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.8232 95.2418 109.4093 estimate D2E/DX2 ! ! A27 A(1,6,11) 121.716 145.9774 108.3477 estimate D2E/DX2 ! ! A28 A(5,6,10) 126.2222 121.822 109.9636 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.6228 121.8643 109.972 estimate D2E/DX2 ! ! A30 A(10,6,11) 122.1243 116.3134 107.7104 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.2454 26.8371 114.6503 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -96.9548 -152.0543 -64.2825 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.5033 179.126 -125.2392 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 26.3032 0.2346 55.828 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.2581 -1.1023 -6.7902 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -149.942 -179.9937 174.277 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 169.3469 180.0 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 37.3448 23.5647 58.2372 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.8281 -135.1018 -58.9347 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 84.0667 135.1018 58.9347 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -47.9353 -21.3335 -62.8281 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -178.1083 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -46.4111 -23.5647 -58.2372 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -178.4131 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 51.4139 21.3335 62.8281 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.6619 -114.6503 -26.8371 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -178.6308 125.2392 -179.126 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 3.3644 6.7902 1.1023 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 86.6761 64.2825 152.0543 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -28.2929 -55.828 -0.2346 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 153.7023 -174.277 179.9937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 169.3469 180.0 -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -46.4111 -58.2372 -23.5647 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 84.0667 58.9347 135.1018 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -92.8281 -58.9347 -135.1018 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 51.4139 62.8281 21.3335 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -178.1083 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 37.3448 58.2372 23.5647 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -178.4131 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -47.9353 -62.8281 -21.3335 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 53.2454 114.6503 26.8371 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -96.9548 -64.2825 -152.0543 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.2581 -6.7902 -1.1023 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -149.942 174.277 -179.9937 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.5033 -125.2392 179.126 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 26.3032 55.828 0.2346 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.6619 -26.8371 -114.6503 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 3.3644 1.1023 6.7902 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -178.6308 -179.126 125.2392 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 86.6761 152.0543 64.2825 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 153.7023 179.9937 -174.277 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -28.2929 -0.2346 -55.828 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858929 1.565167 -0.713940 2 6 0 -1.523118 0.332249 -0.383091 3 6 0 -1.534593 -0.325959 0.897788 4 6 0 1.644631 0.113992 -0.989653 5 6 0 1.526542 -0.324931 0.375665 6 6 0 0.720888 -1.413048 0.866525 7 1 0 -1.004309 1.735843 -1.769879 8 1 0 -1.608570 -0.350381 -1.211636 9 1 0 1.661106 0.462659 1.097724 10 1 0 0.127697 -2.088198 0.268155 11 1 0 0.797766 -1.512804 1.938631 12 1 0 -0.250775 2.250558 -0.142856 13 1 0 -2.090774 -1.250543 0.864929 14 1 0 -1.085271 0.041723 1.808101 15 1 0 1.199045 -0.223966 -1.913227 16 1 0 2.278664 0.987639 -0.993236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438990 0.000000 3 C 2.574985 1.440146 0.000000 4 C 2.906844 3.232674 3.723366 0.000000 5 C 3.232674 3.210611 3.105344 1.438990 0.000000 6 C 3.723366 3.105344 2.503983 2.574985 1.440146 7 H 1.079477 2.040201 3.413016 3.202504 3.905810 8 H 2.116361 1.076928 2.110862 3.293665 3.514129 9 H 3.293665 3.514129 3.297634 2.116361 1.076928 10 H 3.909606 3.001312 2.503025 2.955132 2.253317 11 H 4.388015 3.765782 2.816354 3.455212 2.094044 12 H 1.079699 2.314406 3.060975 2.979017 3.171886 13 H 3.455212 2.094044 1.079477 4.388015 3.765782 14 H 2.955132 2.253317 1.079699 3.909606 3.001312 15 H 2.979017 3.171886 3.922370 1.079699 2.314406 16 H 3.202504 3.905810 4.454486 1.079477 2.040201 6 7 8 9 10 6 C 0.000000 7 H 4.454486 0.000000 8 H 3.297634 2.242565 0.000000 9 H 2.110862 4.116866 4.084723 0.000000 10 H 1.079699 4.478650 2.867823 3.089725 0.000000 11 H 1.079477 5.249212 4.131084 2.314073 1.889592 12 H 3.922370 1.865462 3.122624 2.896707 4.374582 13 H 2.816354 4.128089 2.314073 4.131084 2.445286 14 H 2.503025 3.959613 3.089725 2.867823 2.894700 15 H 3.060975 2.952316 2.896707 3.122624 3.062935 16 H 3.413016 3.455560 4.116866 2.242565 3.959613 11 12 13 14 15 11 H 0.000000 12 H 4.426615 0.000000 13 H 3.092779 4.081535 0.000000 14 H 2.445286 3.062935 1.889592 0.000000 15 H 4.081535 3.370380 4.426615 4.374582 0.000000 16 H 4.128089 2.952316 5.249212 4.478650 1.865462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344742 1.411945 -1.267443 2 6 0 -0.344742 1.567852 -0.014048 3 6 0 0.158897 1.241867 1.295189 4 6 0 -0.344742 -1.411945 -1.267443 5 6 0 0.344742 -1.567852 -0.014048 6 6 0 -0.158897 -1.241867 1.295189 7 1 0 -0.343060 1.693379 -2.050383 8 1 0 -1.414607 1.473136 -0.092737 9 1 0 1.414607 -1.473136 -0.092737 10 1 0 -1.149497 -0.879477 1.525701 11 1 0 0.574550 -1.435692 2.063147 12 1 0 1.324861 1.041445 -1.527917 13 1 0 -0.574550 1.435692 2.063147 14 1 0 1.149497 0.879477 1.525701 15 1 0 -1.324861 -1.041445 -1.527917 16 1 0 0.343060 -1.693379 -2.050383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1179837 2.8177149 1.8913363 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.9065572605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) 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=4687432. SCF Done: E(RHF) = -231.511154508 A.U. after 12 cycles Convg = 0.9866D-08 -V/T = 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18634 -11.18553 -11.18531 -11.18475 -11.18003 Alpha occ. eigenvalues -- -11.17978 -1.05433 -1.02943 -0.92256 -0.89074 Alpha occ. eigenvalues -- -0.75434 -0.74704 -0.63217 -0.62863 -0.61212 Alpha occ. eigenvalues -- -0.60304 -0.52365 -0.51704 -0.50994 -0.49914 Alpha occ. eigenvalues -- -0.42334 -0.33262 -0.23570 Alpha virt. eigenvalues -- 0.05983 0.17569 0.23183 0.25993 0.28430 Alpha virt. eigenvalues -- 0.29114 0.33032 0.34366 0.34991 0.35654 Alpha virt. eigenvalues -- 0.39096 0.39309 0.43495 0.49031 0.49936 Alpha virt. eigenvalues -- 0.56337 0.56487 0.85872 0.86320 0.92754 Alpha virt. eigenvalues -- 0.94671 0.97461 1.00316 1.00508 1.03918 Alpha virt. eigenvalues -- 1.04007 1.06576 1.09075 1.12000 1.16233 Alpha virt. eigenvalues -- 1.19112 1.24538 1.29036 1.29795 1.33108 Alpha virt. eigenvalues -- 1.33656 1.33728 1.36918 1.37096 1.42229 Alpha virt. eigenvalues -- 1.43392 1.53294 1.53697 1.55911 1.57904 Alpha virt. eigenvalues -- 1.65668 1.79537 1.87444 2.01253 2.13915 Alpha virt. eigenvalues -- 2.33325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264672 0.473497 -0.071463 0.046344 -0.006425 -0.008014 2 C 0.473497 5.188458 0.394333 -0.006425 -0.016549 -0.013113 3 C -0.071463 0.394333 5.324593 -0.008014 -0.013113 0.093729 4 C 0.046344 -0.006425 -0.008014 5.264672 0.473497 -0.071463 5 C -0.006425 -0.016549 -0.013113 0.473497 5.188458 0.394333 6 C -0.008014 -0.013113 0.093729 -0.071463 0.394333 5.324593 7 H 0.386072 -0.068138 0.003216 0.000232 0.000043 -0.000008 8 H -0.048272 0.404567 -0.052185 0.000498 0.000247 0.000325 9 H 0.000498 0.000247 0.000325 -0.048272 0.404567 -0.052185 10 H 0.000048 -0.000180 -0.003297 0.000195 -0.033911 0.385245 11 H 0.000023 0.000151 -0.003243 0.002605 -0.060328 0.387050 12 H 0.381657 -0.024924 -0.000286 0.000653 0.000578 -0.000008 13 H 0.002605 -0.060328 0.387050 0.000023 0.000151 -0.003243 14 H 0.000195 -0.033911 0.385245 0.000048 -0.000180 -0.003297 15 H 0.000653 0.000578 -0.000008 0.381657 -0.024924 -0.000286 16 H 0.000232 0.000043 -0.000008 0.386072 -0.068138 0.003216 7 8 9 10 11 12 1 C 0.386072 -0.048272 0.000498 0.000048 0.000023 0.381657 2 C -0.068138 0.404567 0.000247 -0.000180 0.000151 -0.024924 3 C 0.003216 -0.052185 0.000325 -0.003297 -0.003243 -0.000286 4 C 0.000232 0.000498 -0.048272 0.000195 0.002605 0.000653 5 C 0.000043 0.000247 0.404567 -0.033911 -0.060328 0.000578 6 C -0.000008 0.000325 -0.052185 0.385245 0.387050 -0.000008 7 H 0.496302 -0.003161 -0.000004 -0.000001 0.000000 -0.021630 8 H -0.003161 0.479056 0.000012 0.000345 -0.000006 0.001638 9 H -0.000004 0.000012 0.479056 0.001905 -0.001616 0.000276 10 H -0.000001 0.000345 0.001905 0.434119 -0.017854 0.000003 11 H 0.000000 -0.000006 -0.001616 -0.017854 0.478786 -0.000001 12 H -0.021630 0.001638 0.000276 0.000003 -0.000001 0.434678 13 H -0.000091 -0.001616 -0.000006 -0.000178 0.000000 -0.000006 14 H -0.000019 0.001905 0.000345 0.000129 -0.000178 0.000652 15 H 0.000144 0.000276 0.001638 0.000652 -0.000006 0.000001 16 H -0.000003 -0.000004 -0.003161 -0.000019 -0.000091 0.000144 13 14 15 16 1 C 0.002605 0.000195 0.000653 0.000232 2 C -0.060328 -0.033911 0.000578 0.000043 3 C 0.387050 0.385245 -0.000008 -0.000008 4 C 0.000023 0.000048 0.381657 0.386072 5 C 0.000151 -0.000180 -0.024924 -0.068138 6 C -0.003243 -0.003297 -0.000286 0.003216 7 H -0.000091 -0.000019 0.000144 -0.000003 8 H -0.001616 0.001905 0.000276 -0.000004 9 H -0.000006 0.000345 0.001638 -0.003161 10 H -0.000178 0.000129 0.000652 -0.000019 11 H 0.000000 -0.000178 -0.000006 -0.000091 12 H -0.000006 0.000652 0.000001 0.000144 13 H 0.478786 -0.017854 -0.000001 0.000000 14 H -0.017854 0.434119 0.000003 -0.000001 15 H -0.000001 0.000003 0.434678 -0.021630 16 H 0.000000 -0.000001 -0.021630 0.496302 Mulliken atomic charges: 1 1 C -0.422321 2 C -0.238305 3 C -0.436874 4 C -0.422321 5 C -0.238305 6 C -0.436874 7 H 0.207046 8 H 0.216373 9 H 0.216373 10 H 0.232798 11 H 0.214706 12 H 0.226576 13 H 0.214706 14 H 0.232798 15 H 0.226576 16 H 0.207046 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011301 2 C -0.021932 3 C 0.010631 4 C 0.011301 5 C -0.021932 6 C 0.010631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 694.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0422 Tot= 0.0422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5932 YY= -47.5411 ZZ= -36.2385 XY= -2.3472 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1978 YY= -7.7501 ZZ= 3.5524 XY= -2.3472 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3333 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5753 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4203 XYZ= -0.8618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.0365 YYYY= -592.0671 ZZZZ= -354.2132 XXXY= -2.4753 XXXZ= 0.0000 YYYX= -11.4455 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -103.4498 XXZZ= -68.1530 YYZZ= -145.8074 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.7421 N-N= 2.129065572605D+02 E-N=-9.630783229379D+02 KE= 2.302780715727D+02 Symmetry A KE= 1.156657395651D+02 Symmetry B KE= 1.146123320077D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020721700 -0.076578284 -0.015067436 2 6 0.066258835 0.041686337 0.042472291 3 6 0.036179663 -0.006665879 -0.041220592 4 6 -0.008826532 0.013429394 0.079135288 5 6 -0.053938227 -0.015355397 -0.069186407 6 6 -0.014500141 0.052998186 -0.005785957 7 1 0.012799722 0.014997326 0.002697678 8 1 -0.025997612 0.009362448 -0.003748242 9 1 0.026414106 -0.008472341 0.002845182 10 1 0.022953705 -0.005971614 0.002139789 11 1 -0.008732038 -0.013318541 -0.005186417 12 1 -0.019157626 -0.004746538 0.006594231 13 1 0.003677784 0.002516861 0.016145286 14 1 -0.021872379 0.008282567 -0.004484373 15 1 0.010665870 -0.013401585 0.011817989 16 1 -0.005203431 0.001237059 -0.019168310 ------------------------------------------------------------------- Cartesian Forces: Max 0.079135288 RMS 0.028838162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050174345 RMS 0.012327948 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00432 0.00938 0.01030 0.01688 0.01698 Eigenvalues --- 0.01776 0.02020 0.02191 0.02532 0.02573 Eigenvalues --- 0.02869 0.02922 0.03453 0.04026 0.06055 Eigenvalues --- 0.06736 0.09890 0.10475 0.10746 0.11822 Eigenvalues --- 0.11910 0.12451 0.13680 0.13815 0.14519 Eigenvalues --- 0.14553 0.17840 0.21693 0.36030 0.36031 Eigenvalues --- 0.36031 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36368 0.36368 0.36601 0.38037 Eigenvalues --- 0.39563 0.396501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D10 D24 D11 1 0.22865 0.22865 0.22503 0.22503 0.22175 D30 D25 D9 D26 D15 1 0.22175 0.22057 0.22057 0.21736 0.21736 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04575 -0.04575 0.00000 0.01776 2 R2 -0.66031 0.66031 0.00000 0.00938 3 R3 0.00173 -0.00173 -0.01256 0.01030 4 R4 0.00144 -0.00144 -0.01470 0.01688 5 R5 -0.03436 0.03436 0.00000 0.01698 6 R6 0.00000 0.00000 0.00178 0.00432 7 R7 0.66031 -0.66031 -0.00379 0.02020 8 R8 -0.00173 0.00173 0.00000 0.02191 9 R9 -0.00144 0.00144 0.00000 0.02532 10 R10 -0.04575 0.04575 0.00529 0.02573 11 R11 -0.00144 0.00144 0.00518 0.02869 12 R12 -0.00173 0.00173 0.00000 0.02922 13 R13 0.03436 -0.03436 0.00000 0.03453 14 R14 0.00000 0.00000 -0.00538 0.04026 15 R15 0.00144 -0.00144 -0.02833 0.06055 16 R16 0.00173 -0.00173 0.00211 0.06736 17 A1 0.07833 -0.07833 0.00000 0.09890 18 A2 0.00539 -0.00539 0.01749 0.10475 19 A3 0.00988 -0.00988 0.00000 0.10746 20 A4 -0.01334 0.01334 0.00525 0.11822 21 A5 -0.01402 0.01402 0.00000 0.11910 22 A6 -0.01204 0.01204 0.00000 0.12451 23 A7 -0.00893 0.00893 -0.00531 0.13680 24 A8 0.01677 -0.01677 0.00000 0.13815 25 A9 -0.00828 0.00828 0.00000 0.14519 26 A10 -0.08155 0.08155 -0.00738 0.14553 27 A11 -0.01187 0.01187 0.01240 0.17840 28 A12 -0.00317 0.00317 0.00727 0.21693 29 A13 0.01747 -0.01747 0.00000 0.36030 30 A14 0.00488 -0.00488 -0.00729 0.36031 31 A15 0.01693 -0.01693 0.00000 0.36031 32 A16 -0.07833 0.07833 -0.00712 0.36031 33 A17 0.01402 -0.01402 0.00000 0.36057 34 A18 0.01334 -0.01334 -0.00321 0.36058 35 A19 -0.00988 0.00988 0.00000 0.36058 36 A20 -0.00539 0.00539 -0.00141 0.36058 37 A21 0.01204 -0.01204 -0.00011 0.36368 38 A22 0.00893 -0.00893 -0.00069 0.36368 39 A23 -0.01677 0.01677 -0.02989 0.36601 40 A24 0.00828 -0.00828 0.00000 0.38037 41 A25 0.08155 -0.08155 0.00000 0.39563 42 A26 -0.00488 0.00488 -0.02071 0.39650 43 A27 -0.01747 0.01747 0.000001000.00000 44 A28 0.00317 -0.00317 0.000001000.00000 45 A29 0.01187 -0.01187 0.000001000.00000 46 A30 -0.01693 0.01693 0.000001000.00000 47 D1 0.07301 -0.07301 0.000001000.00000 48 D2 0.07534 -0.07534 0.000001000.00000 49 D3 0.04491 -0.04491 0.000001000.00000 50 D4 0.04725 -0.04725 0.000001000.00000 51 D5 -0.01582 0.01582 0.000001000.00000 52 D6 -0.01348 0.01348 0.000001000.00000 53 D7 0.00980 -0.00980 0.000001000.00000 54 D8 0.04226 -0.04226 0.000001000.00000 55 D9 0.07826 -0.07826 0.000001000.00000 56 D10 -0.07215 0.07215 0.000001000.00000 57 D11 -0.03969 0.03969 0.000001000.00000 58 D12 -0.00369 0.00369 0.000001000.00000 59 D13 -0.03134 0.03134 0.000001000.00000 60 D14 0.00112 -0.00112 0.000001000.00000 61 D15 0.03712 -0.03712 0.000001000.00000 62 D16 0.06107 -0.06107 0.000001000.00000 63 D17 0.04797 -0.04797 0.000001000.00000 64 D18 -0.01373 0.01373 0.000001000.00000 65 D19 0.06497 -0.06497 0.000001000.00000 66 D20 0.05188 -0.05188 0.000001000.00000 67 D21 -0.00982 0.00982 0.000001000.00000 68 D22 -0.00980 0.00980 0.000001000.00000 69 D23 0.03134 -0.03134 0.000001000.00000 70 D24 0.07215 -0.07215 0.000001000.00000 71 D25 -0.07826 0.07826 0.000001000.00000 72 D26 -0.03712 0.03712 0.000001000.00000 73 D27 0.00369 -0.00369 0.000001000.00000 74 D28 -0.04226 0.04226 0.000001000.00000 75 D29 -0.00112 0.00112 0.000001000.00000 76 D30 0.03969 -0.03969 0.000001000.00000 77 D31 -0.07301 0.07301 0.000001000.00000 78 D32 -0.07534 0.07534 0.000001000.00000 79 D33 0.01582 -0.01582 0.000001000.00000 80 D34 0.01348 -0.01348 0.000001000.00000 81 D35 -0.04491 0.04491 0.000001000.00000 82 D36 -0.04725 0.04725 0.000001000.00000 83 D37 -0.06107 0.06107 0.000001000.00000 84 D38 0.01373 -0.01373 0.000001000.00000 85 D39 -0.04797 0.04797 0.000001000.00000 86 D40 -0.06497 0.06497 0.000001000.00000 87 D41 0.00982 -0.00982 0.000001000.00000 88 D42 -0.05188 0.05188 0.000001000.00000 RFO step: Lambda0=1.775984322D-02 Lambda=-2.75490243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.05584669 RMS(Int)= 0.00149405 Iteration 2 RMS(Cart)= 0.00168663 RMS(Int)= 0.00034580 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00034580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034580 ClnCor: largest displacement from symmetrization is 1.89D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71930 -0.05017 0.00000 -0.05050 -0.05063 2.66867 R2 7.03614 -0.02748 0.00000 -0.17355 -0.17362 6.86252 R3 2.03992 -0.00199 0.00000 -0.00177 -0.00177 2.03815 R4 2.04034 -0.01032 0.00000 -0.00918 -0.00918 2.03116 R5 2.72148 -0.01153 0.00000 -0.01959 -0.01972 2.70176 R6 2.03510 -0.00099 0.00000 -0.00087 -0.00087 2.03423 R7 7.03614 -0.02748 0.00000 -0.17388 -0.17362 6.86252 R8 2.03992 -0.00454 0.00000 -0.00404 -0.00393 2.03599 R9 2.04034 -0.01006 0.00000 -0.00895 -0.00895 2.03138 R10 2.71930 -0.05017 0.00000 -0.05047 -0.05063 2.66867 R11 2.04034 -0.01032 0.00000 -0.00918 -0.00918 2.03116 R12 2.03992 -0.00199 0.00000 -0.00177 -0.00177 2.03815 R13 2.72148 -0.01153 0.00000 -0.01960 -0.01972 2.70176 R14 2.03510 -0.00099 0.00000 -0.00087 -0.00087 2.03423 R15 2.04034 -0.01006 0.00000 -0.00895 -0.00895 2.03138 R16 2.03992 -0.00454 0.00000 -0.00404 -0.00393 2.03599 A1 0.94335 -0.00952 0.00000 -0.03410 -0.03384 0.90952 A2 1.87361 0.02060 0.00000 0.06028 0.06006 1.93368 A3 2.32165 -0.01678 0.00000 -0.05161 -0.05136 2.27029 A4 2.21283 0.00776 0.00000 0.01106 0.01180 2.22463 A5 1.61506 -0.00060 0.00000 0.01352 0.01363 1.62869 A6 2.08620 -0.00349 0.00000 -0.00711 -0.00750 2.07870 A7 2.21400 0.00831 0.00000 -0.00882 -0.00932 2.20468 A8 1.98540 -0.00264 0.00000 0.01143 0.01113 1.99653 A9 1.97571 0.00062 0.00000 0.01946 0.01918 1.99489 A10 1.03367 0.00969 0.00000 0.00054 0.00066 1.03433 A11 1.94818 0.00581 0.00000 0.03212 0.03167 1.97985 A12 2.20299 -0.00137 0.00000 -0.02280 -0.02358 2.17941 A13 2.12434 0.00217 0.00000 0.01807 0.01786 2.14220 A14 1.60262 0.00368 0.00000 0.02831 0.02877 1.63139 A15 2.13147 -0.00501 0.00000 -0.01156 -0.01265 2.11882 A16 0.94335 -0.00952 0.00000 -0.03406 -0.03384 0.90952 A17 1.61506 -0.00060 0.00000 0.01352 0.01363 1.62869 A18 2.21283 0.00776 0.00000 0.01106 0.01180 2.22463 A19 2.32165 -0.01678 0.00000 -0.05161 -0.05136 2.27029 A20 1.87361 0.02060 0.00000 0.06029 0.06006 1.93368 A21 2.08620 -0.00349 0.00000 -0.00712 -0.00750 2.07870 A22 2.21400 0.00831 0.00000 -0.00882 -0.00932 2.20468 A23 1.98540 -0.00264 0.00000 0.01144 0.01113 1.99653 A24 1.97571 0.00062 0.00000 0.01946 0.01918 1.99489 A25 1.03367 0.00969 0.00000 0.00050 0.00066 1.03433 A26 1.60262 0.00368 0.00000 0.02831 0.02877 1.63139 A27 2.12434 0.00217 0.00000 0.01807 0.01786 2.14220 A28 2.20299 -0.00137 0.00000 -0.02281 -0.02358 2.17941 A29 1.94818 0.00581 0.00000 0.03211 0.03167 1.97985 A30 2.13147 -0.00501 0.00000 -0.01155 -0.01265 2.11882 D1 0.92931 0.00789 0.00000 0.01209 0.01200 0.94130 D2 -1.69218 -0.00588 0.00000 -0.04373 -0.04373 -1.73591 D3 3.08056 0.00484 0.00000 -0.01065 -0.01115 3.06941 D4 0.45908 -0.00894 0.00000 -0.06647 -0.06687 0.39220 D5 0.00451 -0.00156 0.00000 -0.04119 -0.04090 -0.03639 D6 -2.61698 -0.01534 0.00000 -0.09701 -0.09662 -2.71361 D7 2.95566 0.00588 0.00000 0.02431 0.02451 2.98017 D8 0.65179 0.01524 0.00000 0.07525 0.07561 0.72740 D9 -1.62016 0.01747 0.00000 0.05648 0.05656 -1.56360 D10 1.46724 -0.01071 0.00000 -0.02839 -0.02823 1.43901 D11 -0.83663 -0.00135 0.00000 0.02256 0.02287 -0.81376 D12 -3.10858 0.00088 0.00000 0.00378 0.00382 -3.10476 D13 -0.81003 -0.01051 0.00000 -0.03974 -0.04012 -0.85015 D14 -3.11390 -0.00116 0.00000 0.01121 0.01098 -3.10291 D15 0.89734 0.00107 0.00000 -0.00756 -0.00807 0.88927 D16 -1.11111 -0.01038 0.00000 -0.01075 -0.01050 -1.12161 D17 -3.11770 -0.01174 0.00000 -0.01688 -0.01699 -3.13469 D18 0.05872 0.00685 0.00000 0.05598 0.05575 0.11447 D19 1.51278 0.00251 0.00000 0.04288 0.04319 1.55598 D20 -0.49380 0.00115 0.00000 0.03674 0.03670 -0.45710 D21 2.68261 0.01974 0.00000 0.10961 0.10944 2.79205 D22 2.95566 0.00588 0.00000 0.02431 0.02451 2.98017 D23 -0.81003 -0.01051 0.00000 -0.03975 -0.04012 -0.85015 D24 1.46724 -0.01071 0.00000 -0.02843 -0.02823 1.43901 D25 -1.62016 0.01747 0.00000 0.05652 0.05656 -1.56360 D26 0.89734 0.00107 0.00000 -0.00755 -0.00807 0.88927 D27 -3.10858 0.00088 0.00000 0.00378 0.00382 -3.10476 D28 0.65179 0.01524 0.00000 0.07528 0.07561 0.72740 D29 -3.11390 -0.00116 0.00000 0.01121 0.01098 -3.10291 D30 -0.83663 -0.00135 0.00000 0.02254 0.02287 -0.81376 D31 0.92931 0.00789 0.00000 0.01213 0.01200 0.94130 D32 -1.69218 -0.00588 0.00000 -0.04370 -0.04373 -1.73591 D33 0.00451 -0.00156 0.00000 -0.04120 -0.04090 -0.03639 D34 -2.61698 -0.01534 0.00000 -0.09702 -0.09662 -2.71361 D35 3.08056 0.00484 0.00000 -0.01063 -0.01115 3.06941 D36 0.45908 -0.00894 0.00000 -0.06645 -0.06687 0.39220 D37 -1.11111 -0.01038 0.00000 -0.01072 -0.01050 -1.12161 D38 0.05872 0.00685 0.00000 0.05597 0.05575 0.11447 D39 -3.11770 -0.01174 0.00000 -0.01686 -0.01699 -3.13469 D40 1.51278 0.00251 0.00000 0.04291 0.04319 1.55598 D41 2.68261 0.01974 0.00000 0.10960 0.10944 2.79205 D42 -0.49380 0.00115 0.00000 0.03677 0.03670 -0.45710 Item Value Threshold Converged? Maximum Force 0.050174 0.000450 NO RMS Force 0.012328 0.000300 NO Maximum Displacement 0.193076 0.001800 NO RMS Displacement 0.055439 0.001200 NO Predicted change in Energy=-3.403699D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845601 1.531354 -0.716734 2 6 0 -1.468977 0.309973 -0.379181 3 6 0 -1.460456 -0.318572 0.904927 4 6 0 1.621003 0.125794 -0.964530 5 6 0 1.472023 -0.303463 0.372577 6 6 0 0.661250 -1.389447 0.827947 7 1 0 -0.949745 1.735923 -1.770562 8 1 0 -1.590079 -0.370356 -1.204571 9 1 0 1.634919 0.466185 1.107347 10 1 0 0.140018 -2.077882 0.187701 11 1 0 0.695595 -1.531669 1.895365 12 1 0 -0.292311 2.218715 -0.102981 13 1 0 -1.998083 -1.251940 0.928751 14 1 0 -1.056923 0.118324 1.800374 15 1 0 1.202398 -0.273727 -1.870310 16 1 0 2.235049 1.010960 -1.016294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412201 0.000000 3 C 2.535755 1.429712 0.000000 4 C 2.849761 3.150322 3.631490 0.000000 5 C 3.150322 3.096921 2.980445 1.412201 0.000000 6 C 3.631490 2.980445 2.377885 2.535755 1.429712 7 H 1.078540 2.058853 3.411747 3.138622 3.823231 8 H 2.099698 1.076467 2.114111 3.258041 3.445045 9 H 3.258041 3.445045 3.199712 2.099698 1.076467 10 H 3.849160 2.934633 2.484171 2.894330 2.226427 11 H 4.310505 3.640134 2.664794 3.432574 2.104807 12 H 1.074842 2.259231 2.969556 2.963672 3.114548 13 H 3.432574 2.104807 1.077399 4.310505 3.640134 14 H 2.894330 2.226427 1.074961 3.849160 2.934633 15 H 2.963672 3.114548 3.846393 1.074842 2.259231 16 H 3.138622 3.823231 4.372127 1.078540 2.058853 6 7 8 9 10 6 C 0.000000 7 H 4.372127 0.000000 8 H 3.199712 2.273056 0.000000 9 H 2.114111 4.071250 4.055289 0.000000 10 H 1.074961 4.423516 2.801304 3.090753 0.000000 11 H 1.077399 5.179124 4.022754 2.344082 1.877001 12 H 3.846393 1.856376 3.098545 2.872363 4.328066 13 H 2.664794 4.160845 2.344082 4.022754 2.408903 14 H 2.484171 3.921696 3.090753 2.801304 2.976021 15 H 2.969556 2.946245 2.872363 3.098545 2.935819 16 H 3.411747 3.352224 4.071250 2.273056 3.921696 11 12 13 14 15 11 H 0.000000 12 H 4.362880 0.000000 13 H 2.875499 4.002446 0.000000 14 H 2.408903 2.935819 1.877001 0.000000 15 H 4.002446 3.401451 4.362880 4.328066 0.000000 16 H 4.160845 2.946245 5.179124 4.423516 1.856376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048201 1.424065 -1.249605 2 6 0 -0.632089 1.413575 -0.012105 3 6 0 -0.048201 1.187965 1.273294 4 6 0 -0.048201 -1.424065 -1.249605 5 6 0 0.632089 -1.413575 -0.012105 6 6 0 0.048201 -1.187965 1.273294 7 1 0 -0.645105 1.546994 -2.066589 8 1 0 -1.672648 1.146119 -0.079069 9 1 0 1.672648 -1.146119 -0.079069 10 1 0 -1.006113 -1.096317 1.461876 11 1 0 0.762038 -1.219189 2.079675 12 1 0 1.094071 1.302105 -1.465401 13 1 0 -0.762038 1.219189 2.079675 14 1 0 1.006113 1.096317 1.461876 15 1 0 -1.094071 -1.302105 -1.465401 16 1 0 0.645105 -1.546994 -2.066589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2192139 2.9973634 1.9931525 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.6084806175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) 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=4687432. SCF Done: E(RHF) = -231.546834832 A.U. after 13 cycles Convg = 0.9411D-08 -V/T = 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017969363 -0.065202284 -0.011543491 2 6 0.052425493 0.042360569 0.023842674 3 6 0.043807807 -0.017850446 -0.030201617 4 6 -0.007795770 0.010138429 0.067408651 5 6 -0.034651180 -0.004374265 -0.062381766 6 6 -0.029951440 0.047463528 0.000157597 7 1 0.009745559 0.011245727 0.003424769 8 1 -0.022706221 0.007018012 -0.001808763 9 1 0.021968861 -0.008593858 0.003407541 10 1 0.019925734 -0.007679113 0.001470615 11 1 -0.004154006 -0.013156970 -0.005022930 12 1 -0.014816704 -0.002128694 0.005655116 13 1 -0.000010387 0.004257054 0.014052361 14 1 -0.019862300 0.007814681 -0.001608156 15 1 0.008656672 -0.011036195 0.007701352 16 1 -0.004612755 -0.000276175 -0.014553954 ------------------------------------------------------------------- Cartesian Forces: Max 0.067408651 RMS 0.024748555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041919780 RMS 0.010607732 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 --- -0.01061 0.00523 0.00941 0.01615 0.01684 Eigenvalues --- 0.01758 0.02058 0.02179 0.02559 0.02573 Eigenvalues --- 0.02875 0.02993 0.03392 0.04232 0.05231 Eigenvalues --- 0.07517 0.09738 0.10047 0.10639 0.11655 Eigenvalues --- 0.11752 0.12333 0.13658 0.13834 0.14725 Eigenvalues --- 0.14750 0.17617 0.21566 0.36030 0.36031 Eigenvalues --- 0.36031 0.36049 0.36054 0.36057 0.36058 Eigenvalues --- 0.36064 0.36367 0.36368 0.36442 0.37906 Eigenvalues --- 0.39213 0.395501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D38 1 0.49688 0.49688 -0.19452 -0.19452 -0.18248 D18 D32 D2 D31 D1 1 -0.18248 0.16592 0.16592 0.15984 0.15984 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04462 -0.04462 0.00000 0.01758 2 R2 -0.65836 0.65836 0.00387 0.00523 3 R3 0.00173 -0.00173 0.00000 0.00941 4 R4 0.00143 -0.00143 0.00875 0.01615 5 R5 -0.03341 0.03341 0.00000 0.01684 6 R6 0.00000 0.00000 -0.02806 -0.01061 7 R7 0.65836 -0.65836 -0.00434 0.02058 8 R8 -0.00173 0.00173 0.00000 0.02179 9 R9 -0.00143 0.00143 0.00000 0.02559 10 R10 -0.04462 0.04462 -0.00028 0.02573 11 R11 -0.00143 0.00143 0.00000 0.02875 12 R12 -0.00173 0.00173 0.00115 0.02993 13 R13 0.03341 -0.03341 0.00000 0.03392 14 R14 0.00000 0.00000 0.00306 0.04232 15 R15 0.00143 -0.00143 0.01805 0.05231 16 R16 0.00173 -0.00173 0.01343 0.07517 17 A1 0.07847 -0.07847 0.00000 0.09738 18 A2 0.00595 -0.00595 0.01268 0.10047 19 A3 0.00785 -0.00785 0.00000 0.10639 20 A4 -0.01687 0.01687 0.00202 0.11655 21 A5 -0.00957 0.00957 0.00000 0.11752 22 A6 -0.01199 0.01199 0.00000 0.12333 23 A7 -0.00924 0.00924 -0.00349 0.13658 24 A8 0.01422 -0.01422 0.00000 0.13834 25 A9 -0.00532 0.00532 0.00000 0.14725 26 A10 -0.08065 0.08065 -0.00539 0.14750 27 A11 -0.01134 0.01134 0.00800 0.17617 28 A12 0.00002 -0.00002 0.00551 0.21566 29 A13 0.02076 -0.02076 0.00000 0.36030 30 A14 0.00010 -0.00010 -0.00001 0.36031 31 A15 0.01717 -0.01717 0.00000 0.36031 32 A16 -0.07847 0.07847 -0.00415 0.36049 33 A17 0.00957 -0.00957 0.00135 0.36054 34 A18 0.01687 -0.01687 0.00000 0.36057 35 A19 -0.00785 0.00785 0.00000 0.36058 36 A20 -0.00595 0.00595 -0.00198 0.36064 37 A21 0.01199 -0.01199 0.00215 0.36367 38 A22 0.00924 -0.00924 0.00000 0.36368 39 A23 -0.01422 0.01422 -0.02267 0.36442 40 A24 0.00532 -0.00532 0.00000 0.37906 41 A25 0.08065 -0.08065 0.01480 0.39213 42 A26 -0.00010 0.00010 0.00000 0.39550 43 A27 -0.02076 0.02076 0.000001000.00000 44 A28 -0.00002 0.00002 0.000001000.00000 45 A29 0.01134 -0.01134 0.000001000.00000 46 A30 -0.01717 0.01717 0.000001000.00000 47 D1 0.07589 -0.07589 0.000001000.00000 48 D2 0.07733 -0.07733 0.000001000.00000 49 D3 0.04751 -0.04751 0.000001000.00000 50 D4 0.04894 -0.04894 0.000001000.00000 51 D5 -0.01398 0.01398 0.000001000.00000 52 D6 -0.01254 0.01254 0.000001000.00000 53 D7 0.01152 -0.01152 0.000001000.00000 54 D8 0.04411 -0.04411 0.000001000.00000 55 D9 0.08081 -0.08081 0.000001000.00000 56 D10 -0.07284 0.07284 0.000001000.00000 57 D11 -0.04025 0.04025 0.000001000.00000 58 D12 -0.00355 0.00355 0.000001000.00000 59 D13 -0.03245 0.03245 0.000001000.00000 60 D14 0.00014 -0.00014 0.000001000.00000 61 D15 0.03684 -0.03684 0.000001000.00000 62 D16 0.06425 -0.06425 0.000001000.00000 63 D17 0.05058 -0.05058 0.000001000.00000 64 D18 -0.01181 0.01181 0.000001000.00000 65 D19 0.06724 -0.06724 0.000001000.00000 66 D20 0.05358 -0.05358 0.000001000.00000 67 D21 -0.00881 0.00881 0.000001000.00000 68 D22 -0.01152 0.01152 0.000001000.00000 69 D23 0.03245 -0.03245 0.000001000.00000 70 D24 0.07284 -0.07284 0.000001000.00000 71 D25 -0.08081 0.08081 0.000001000.00000 72 D26 -0.03684 0.03684 0.000001000.00000 73 D27 0.00355 -0.00355 0.000001000.00000 74 D28 -0.04411 0.04411 0.000001000.00000 75 D29 -0.00014 0.00014 0.000001000.00000 76 D30 0.04025 -0.04025 0.000001000.00000 77 D31 -0.07589 0.07589 0.000001000.00000 78 D32 -0.07733 0.07733 0.000001000.00000 79 D33 0.01398 -0.01398 0.000001000.00000 80 D34 0.01254 -0.01254 0.000001000.00000 81 D35 -0.04751 0.04751 0.000001000.00000 82 D36 -0.04894 0.04894 0.000001000.00000 83 D37 -0.06425 0.06425 0.000001000.00000 84 D38 0.01181 -0.01181 0.000001000.00000 85 D39 -0.05058 0.05058 0.000001000.00000 86 D40 -0.06724 0.06724 0.000001000.00000 87 D41 0.00881 -0.00881 0.000001000.00000 88 D42 -0.05358 0.05358 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.21D-15 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66867 -0.04192 0.00000 0.00000 0.00000 2.66867 R2 6.86252 -0.02548 0.00000 0.00000 0.00000 6.86252 R3 2.03815 -0.00215 0.00000 0.00000 0.00000 2.03815 R4 2.03116 -0.00576 0.00000 0.00000 0.00000 2.03116 R5 2.70176 0.00084 0.00000 0.00000 0.00000 2.70176 R6 2.03423 -0.00049 0.00000 0.00000 0.00000 2.03423 R7 6.86252 -0.02548 0.00000 0.00000 0.00000 6.86252 R8 2.03599 -0.00337 0.00000 0.00000 0.00000 2.03599 R9 2.03138 -0.00562 0.00000 0.00000 0.00000 2.03138 R10 2.66867 -0.04192 0.00000 0.00000 0.00000 2.66867 R11 2.03116 -0.00576 0.00000 0.00000 0.00000 2.03116 R12 2.03815 -0.00215 0.00000 0.00000 0.00000 2.03815 R13 2.70176 0.00084 0.00000 0.00000 0.00000 2.70176 R14 2.03423 -0.00049 0.00000 0.00000 0.00000 2.03423 R15 2.03138 -0.00562 0.00000 0.00000 0.00000 2.03138 R16 2.03599 -0.00337 0.00000 0.00000 0.00000 2.03599 A1 0.90952 -0.01313 0.00000 0.00000 0.00000 0.90952 A2 1.93368 0.01855 0.00000 0.00000 0.00000 1.93368 A3 2.27029 -0.01466 0.00000 0.00000 0.00000 2.27029 A4 2.22463 0.00840 0.00000 0.00000 0.00000 2.22463 A5 1.62869 0.00113 0.00000 0.00000 0.00000 1.62869 A6 2.07870 -0.00381 0.00000 0.00000 0.00000 2.07870 A7 2.20468 0.00671 0.00000 0.00000 0.00000 2.20468 A8 1.99653 -0.00051 0.00000 0.00000 0.00000 1.99653 A9 1.99489 -0.00191 0.00000 0.00000 0.00000 1.99489 A10 1.03433 0.01162 0.00000 0.00000 0.00000 1.03433 A11 1.97985 0.00345 0.00000 0.00000 0.00000 1.97985 A12 2.17941 -0.00092 0.00000 0.00000 0.00000 2.17941 A13 2.14220 0.00203 0.00000 0.00000 0.00000 2.14220 A14 1.63139 0.00361 0.00000 0.00000 0.00000 1.63139 A15 2.11882 -0.00444 0.00000 0.00000 0.00000 2.11882 A16 0.90952 -0.01313 0.00000 0.00000 0.00000 0.90952 A17 1.62869 0.00113 0.00000 0.00000 0.00000 1.62869 A18 2.22463 0.00840 0.00000 0.00000 0.00000 2.22463 A19 2.27029 -0.01466 0.00000 0.00000 0.00000 2.27029 A20 1.93368 0.01855 0.00000 0.00000 0.00000 1.93368 A21 2.07870 -0.00381 0.00000 0.00000 0.00000 2.07870 A22 2.20468 0.00671 0.00000 0.00000 0.00000 2.20468 A23 1.99653 -0.00051 0.00000 0.00000 0.00000 1.99653 A24 1.99489 -0.00191 0.00000 0.00000 0.00000 1.99489 A25 1.03433 0.01162 0.00000 0.00000 0.00000 1.03433 A26 1.63139 0.00361 0.00000 0.00000 0.00000 1.63139 A27 2.14220 0.00203 0.00000 0.00000 0.00000 2.14220 A28 2.17941 -0.00092 0.00000 0.00000 0.00000 2.17941 A29 1.97985 0.00345 0.00000 0.00000 0.00000 1.97985 A30 2.11882 -0.00444 0.00000 0.00000 0.00000 2.11882 D1 0.94130 0.00215 0.00000 0.00000 0.00000 0.94130 D2 -1.73591 -0.00788 0.00000 0.00000 0.00000 -1.73591 D3 3.06941 0.00068 0.00000 0.00000 0.00000 3.06941 D4 0.39220 -0.00935 0.00000 0.00000 0.00000 0.39220 D5 -0.03639 -0.00197 0.00000 0.00000 0.00000 -0.03639 D6 -2.71361 -0.01200 0.00000 0.00000 0.00000 -2.71361 D7 2.98017 0.00337 0.00000 0.00000 0.00000 2.98017 D8 0.72740 0.01179 0.00000 0.00000 0.00000 0.72740 D9 -1.56360 0.01322 0.00000 0.00000 0.00000 -1.56360 D10 1.43901 -0.00722 0.00000 0.00000 0.00000 1.43901 D11 -0.81376 0.00120 0.00000 0.00000 0.00000 -0.81376 D12 -3.10476 0.00262 0.00000 0.00000 0.00000 -3.10476 D13 -0.85015 -0.00913 0.00000 0.00000 0.00000 -0.85015 D14 -3.10291 -0.00071 0.00000 0.00000 0.00000 -3.10291 D15 0.88927 0.00072 0.00000 0.00000 0.00000 0.88927 D16 -1.12161 -0.00959 0.00000 0.00000 0.00000 -1.12161 D17 -3.13469 -0.01272 0.00000 0.00000 0.00000 -3.13469 D18 0.11447 0.00760 0.00000 0.00000 0.00000 0.11447 D19 1.55598 0.00075 0.00000 0.00000 0.00000 1.55598 D20 -0.45710 -0.00239 0.00000 0.00000 0.00000 -0.45710 D21 2.79205 0.01793 0.00000 0.00000 0.00000 2.79205 D22 2.98017 0.00337 0.00000 0.00000 0.00000 2.98017 D23 -0.85015 -0.00913 0.00000 0.00000 0.00000 -0.85015 D24 1.43901 -0.00722 0.00000 0.00000 0.00000 1.43901 D25 -1.56360 0.01322 0.00000 0.00000 0.00000 -1.56360 D26 0.88927 0.00072 0.00000 0.00000 0.00000 0.88927 D27 -3.10476 0.00262 0.00000 0.00000 0.00000 -3.10476 D28 0.72740 0.01179 0.00000 0.00000 0.00000 0.72740 D29 -3.10291 -0.00071 0.00000 0.00000 0.00000 -3.10291 D30 -0.81376 0.00120 0.00000 0.00000 0.00000 -0.81376 D31 0.94130 0.00215 0.00000 0.00000 0.00000 0.94130 D32 -1.73591 -0.00788 0.00000 0.00000 0.00000 -1.73591 D33 -0.03639 -0.00197 0.00000 0.00000 0.00000 -0.03639 D34 -2.71361 -0.01200 0.00000 0.00000 0.00000 -2.71361 D35 3.06941 0.00068 0.00000 0.00000 0.00000 3.06941 D36 0.39220 -0.00935 0.00000 0.00000 0.00000 0.39220 D37 -1.12161 -0.00959 0.00000 0.00000 0.00000 -1.12161 D38 0.11447 0.00760 0.00000 0.00000 0.00000 0.11447 D39 -3.13469 -0.01272 0.00000 0.00000 0.00000 -3.13469 D40 1.55598 0.00075 0.00000 0.00000 0.00000 1.55598 D41 2.79205 0.01793 0.00000 0.00000 0.00000 2.79205 D42 -0.45710 -0.00239 0.00000 0.00000 0.00000 -0.45710 Item Value Threshold Converged? Maximum Force 0.041920 0.000450 NO RMS Force 0.010608 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 1.492415D-16 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4122 1.3161 1.509 -DE/DX = -0.0419 ! ! R2 R(1,6) 3.6315 5.9359 1.5526 -DE/DX = -0.0255 ! ! R3 R(1,7) 1.0785 1.0734 1.0856 -DE/DX = -0.0022 ! ! R4 R(1,12) 1.0748 1.0746 1.0848 -DE/DX = -0.0058 ! ! R5 R(2,3) 1.4297 1.509 1.3161 -DE/DX = 0.0008 ! ! R6 R(2,8) 1.0765 1.0769 1.0769 -DE/DX = -0.0005 ! ! R7 R(3,4) 3.6315 1.5526 5.9359 -DE/DX = -0.0255 ! ! R8 R(3,13) 1.0774 1.0856 1.0734 -DE/DX = -0.0034 ! ! R9 R(3,14) 1.075 1.0848 1.0746 -DE/DX = -0.0056 ! ! R10 R(4,5) 1.4122 1.509 1.3161 -DE/DX = -0.0419 ! ! R11 R(4,15) 1.0748 1.0848 1.0746 -DE/DX = -0.0058 ! ! R12 R(4,16) 1.0785 1.0856 1.0734 -DE/DX = -0.0022 ! ! R13 R(5,6) 1.4297 1.3161 1.509 -DE/DX = 0.0008 ! ! R14 R(5,9) 1.0765 1.0769 1.0769 -DE/DX = -0.0005 ! ! R15 R(6,10) 1.075 1.0746 1.0848 -DE/DX = -0.0056 ! ! R16 R(6,11) 1.0774 1.0734 1.0856 -DE/DX = -0.0034 ! ! A1 A(2,1,6) 52.1114 29.3697 111.351 -DE/DX = -0.0131 ! ! A2 A(2,1,7) 110.7915 121.8643 109.972 -DE/DX = 0.0185 ! ! A3 A(2,1,12) 130.0779 121.822 109.9636 -DE/DX = -0.0147 ! ! A4 A(6,1,7) 127.4617 145.9774 108.3477 -DE/DX = 0.0084 ! ! A5 A(6,1,12) 93.3173 95.2418 109.4093 -DE/DX = 0.0011 ! ! A6 A(7,1,12) 119.1005 116.3134 107.7104 -DE/DX = -0.0038 ! ! A7 A(1,2,3) 126.3189 124.8104 124.8104 -DE/DX = 0.0067 ! ! A8 A(1,2,8) 114.3927 119.6718 115.5094 -DE/DX = -0.0005 ! ! A9 A(3,2,8) 114.2987 115.5094 119.6718 -DE/DX = -0.0019 ! ! A10 A(2,3,4) 59.2627 111.351 29.3697 -DE/DX = 0.0116 ! ! A11 A(2,3,13) 113.4373 109.972 121.8643 -DE/DX = 0.0035 ! ! A12 A(2,3,14) 124.8709 109.9636 121.822 -DE/DX = -0.0009 ! ! A13 A(4,3,13) 122.7391 108.3477 145.9774 -DE/DX = 0.002 ! ! A14 A(4,3,14) 93.4716 109.4093 95.2418 -DE/DX = 0.0036 ! ! A15 A(13,3,14) 121.3993 107.7104 116.3134 -DE/DX = -0.0044 ! ! A16 A(3,4,5) 52.1114 111.351 29.3697 -DE/DX = -0.0131 ! ! A17 A(3,4,15) 93.3173 109.4093 95.2418 -DE/DX = 0.0011 ! ! A18 A(3,4,16) 127.4617 108.3477 145.9774 -DE/DX = 0.0084 ! ! A19 A(5,4,15) 130.0779 109.9636 121.822 -DE/DX = -0.0147 ! ! A20 A(5,4,16) 110.7915 109.972 121.8643 -DE/DX = 0.0185 ! ! A21 A(15,4,16) 119.1005 107.7104 116.3134 -DE/DX = -0.0038 ! ! A22 A(4,5,6) 126.3189 124.8104 124.8104 -DE/DX = 0.0067 ! ! A23 A(4,5,9) 114.3927 115.5094 119.6718 -DE/DX = -0.0005 ! ! A24 A(6,5,9) 114.2987 119.6718 115.5094 -DE/DX = -0.0019 ! ! A25 A(1,6,5) 59.2627 29.3697 111.351 -DE/DX = 0.0116 ! ! A26 A(1,6,10) 93.4716 95.2418 109.4093 -DE/DX = 0.0036 ! ! A27 A(1,6,11) 122.7391 145.9774 108.3477 -DE/DX = 0.002 ! ! A28 A(5,6,10) 124.8709 121.822 109.9636 -DE/DX = -0.0009 ! ! A29 A(5,6,11) 113.4373 121.8643 109.972 -DE/DX = 0.0035 ! ! A30 A(10,6,11) 121.3993 116.3134 107.7104 -DE/DX = -0.0044 ! ! D1 D(6,1,2,3) 53.9327 26.8371 114.6503 -DE/DX = 0.0022 ! ! D2 D(6,1,2,8) -99.4602 -152.0543 -64.2825 -DE/DX = -0.0079 ! ! D3 D(7,1,2,3) 175.8644 179.126 -125.2392 -DE/DX = 0.0007 ! ! D4 D(7,1,2,8) 22.4715 0.2346 55.828 -DE/DX = -0.0094 ! ! D5 D(12,1,2,3) -2.0852 -1.1023 -6.7902 -DE/DX = -0.002 ! ! D6 D(12,1,2,8) -155.4781 -179.9937 174.277 -DE/DX = -0.012 ! ! D7 D(2,1,6,5) 170.751 180.0 -180.0 -DE/DX = 0.0034 ! ! D8 D(2,1,6,10) 41.6772 23.5647 58.2372 -DE/DX = 0.0118 ! ! D9 D(2,1,6,11) -89.5876 -135.1018 -58.9347 -DE/DX = 0.0132 ! ! D10 D(7,1,6,5) 82.4491 135.1018 58.9347 -DE/DX = -0.0072 ! ! D11 D(7,1,6,10) -46.6247 -21.3335 -62.8281 -DE/DX = 0.0012 ! ! D12 D(7,1,6,11) -177.8895 180.0 180.0 -DE/DX = 0.0026 ! ! D13 D(12,1,6,5) -48.71 -23.5647 -58.2372 -DE/DX = -0.0091 ! ! D14 D(12,1,6,10) -177.7838 180.0 180.0 -DE/DX = -0.0007 ! ! D15 D(12,1,6,11) 50.9514 21.3335 62.8281 -DE/DX = 0.0007 ! ! D16 D(1,2,3,4) -64.2633 -114.6503 -26.8371 -DE/DX = -0.0096 ! ! D17 D(1,2,3,13) -179.6043 125.2392 -179.126 -DE/DX = -0.0127 ! ! D18 D(1,2,3,14) 6.5586 6.7902 1.1023 -DE/DX = 0.0076 ! ! D19 D(8,2,3,4) 89.1509 64.2825 152.0543 -DE/DX = 0.0007 ! ! D20 D(8,2,3,13) -26.1901 -55.828 -0.2346 -DE/DX = -0.0024 ! ! D21 D(8,2,3,14) 159.9728 -174.277 179.9937 -DE/DX = 0.0179 ! ! D22 D(2,3,4,5) 170.751 180.0 -180.0 -DE/DX = 0.0034 ! ! D23 D(2,3,4,15) -48.71 -58.2372 -23.5647 -DE/DX = -0.0091 ! ! D24 D(2,3,4,16) 82.4491 58.9347 135.1018 -DE/DX = -0.0072 ! ! D25 D(13,3,4,5) -89.5876 -58.9347 -135.1018 -DE/DX = 0.0132 ! ! D26 D(13,3,4,15) 50.9514 62.8281 21.3335 -DE/DX = 0.0007 ! ! D27 D(13,3,4,16) -177.8895 180.0 180.0 -DE/DX = 0.0026 ! ! D28 D(14,3,4,5) 41.6772 58.2372 23.5647 -DE/DX = 0.0118 ! ! D29 D(14,3,4,15) -177.7838 180.0 180.0 -DE/DX = -0.0007 ! ! D30 D(14,3,4,16) -46.6247 -62.8281 -21.3335 -DE/DX = 0.0012 ! ! D31 D(3,4,5,6) 53.9327 114.6503 26.8371 -DE/DX = 0.0022 ! ! D32 D(3,4,5,9) -99.4602 -64.2825 -152.0543 -DE/DX = -0.0079 ! ! D33 D(15,4,5,6) -2.0852 -6.7902 -1.1023 -DE/DX = -0.002 ! ! D34 D(15,4,5,9) -155.4781 174.277 -179.9937 -DE/DX = -0.012 ! ! D35 D(16,4,5,6) 175.8644 -125.2392 179.126 -DE/DX = 0.0007 ! ! D36 D(16,4,5,9) 22.4715 55.828 0.2346 -DE/DX = -0.0094 ! ! D37 D(4,5,6,1) -64.2633 -26.8371 -114.6503 -DE/DX = -0.0096 ! ! D38 D(4,5,6,10) 6.5586 1.1023 6.7902 -DE/DX = 0.0076 ! ! D39 D(4,5,6,11) -179.6043 -179.126 125.2392 -DE/DX = -0.0127 ! ! D40 D(9,5,6,1) 89.1509 152.0543 64.2825 -DE/DX = 0.0007 ! ! D41 D(9,5,6,10) 159.9728 179.9937 -174.277 -DE/DX = 0.0179 ! ! D42 D(9,5,6,11) -26.1901 -0.2346 -55.828 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845601 1.531354 -0.716734 2 6 0 -1.468977 0.309973 -0.379181 3 6 0 -1.460456 -0.318572 0.904927 4 6 0 1.621003 0.125794 -0.964530 5 6 0 1.472023 -0.303463 0.372577 6 6 0 0.661250 -1.389447 0.827947 7 1 0 -0.949745 1.735923 -1.770562 8 1 0 -1.590079 -0.370356 -1.204571 9 1 0 1.634919 0.466185 1.107347 10 1 0 0.140018 -2.077882 0.187701 11 1 0 0.695595 -1.531669 1.895365 12 1 0 -0.292311 2.218715 -0.102981 13 1 0 -1.998083 -1.251940 0.928751 14 1 0 -1.056923 0.118324 1.800374 15 1 0 1.202398 -0.273727 -1.870310 16 1 0 2.235049 1.010960 -1.016294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412201 0.000000 3 C 2.535755 1.429712 0.000000 4 C 2.849761 3.150322 3.631490 0.000000 5 C 3.150322 3.096921 2.980445 1.412201 0.000000 6 C 3.631490 2.980445 2.377885 2.535755 1.429712 7 H 1.078540 2.058853 3.411747 3.138622 3.823231 8 H 2.099698 1.076467 2.114111 3.258041 3.445045 9 H 3.258041 3.445045 3.199712 2.099698 1.076467 10 H 3.849160 2.934633 2.484171 2.894330 2.226427 11 H 4.310505 3.640134 2.664794 3.432574 2.104807 12 H 1.074842 2.259231 2.969556 2.963672 3.114548 13 H 3.432574 2.104807 1.077399 4.310505 3.640134 14 H 2.894330 2.226427 1.074961 3.849160 2.934633 15 H 2.963672 3.114548 3.846393 1.074842 2.259231 16 H 3.138622 3.823231 4.372127 1.078540 2.058853 6 7 8 9 10 6 C 0.000000 7 H 4.372127 0.000000 8 H 3.199712 2.273056 0.000000 9 H 2.114111 4.071250 4.055289 0.000000 10 H 1.074961 4.423516 2.801304 3.090753 0.000000 11 H 1.077399 5.179124 4.022754 2.344082 1.877001 12 H 3.846393 1.856376 3.098545 2.872363 4.328066 13 H 2.664794 4.160845 2.344082 4.022754 2.408903 14 H 2.484171 3.921696 3.090753 2.801304 2.976021 15 H 2.969556 2.946245 2.872363 3.098545 2.935819 16 H 3.411747 3.352224 4.071250 2.273056 3.921696 11 12 13 14 15 11 H 0.000000 12 H 4.362880 0.000000 13 H 2.875499 4.002446 0.000000 14 H 2.408903 2.935819 1.877001 0.000000 15 H 4.002446 3.401451 4.362880 4.328066 0.000000 16 H 4.160845 2.946245 5.179124 4.423516 1.856376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048201 1.424065 -1.249605 2 6 0 -0.632089 1.413575 -0.012105 3 6 0 -0.048201 1.187965 1.273294 4 6 0 -0.048201 -1.424065 -1.249605 5 6 0 0.632089 -1.413575 -0.012105 6 6 0 0.048201 -1.187965 1.273294 7 1 0 -0.645105 1.546994 -2.066589 8 1 0 -1.672648 1.146119 -0.079069 9 1 0 1.672648 -1.146119 -0.079069 10 1 0 -1.006113 -1.096317 1.461876 11 1 0 0.762038 -1.219189 2.079675 12 1 0 1.094071 1.302105 -1.465401 13 1 0 -0.762038 1.219189 2.079675 14 1 0 1.006113 1.096317 1.461876 15 1 0 -1.094071 -1.302105 -1.465401 16 1 0 0.645105 -1.546994 -2.066589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2192139 2.9973634 1.9931525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18447 -11.18362 -11.17715 -11.17652 -11.17351 Alpha occ. eigenvalues -- -11.17322 -1.06306 -1.03303 -0.92704 -0.88889 Alpha occ. eigenvalues -- -0.75414 -0.74806 -0.63624 -0.63495 -0.61214 Alpha occ. eigenvalues -- -0.59882 -0.52126 -0.51685 -0.51475 -0.50071 Alpha occ. eigenvalues -- -0.43744 -0.33064 -0.24713 Alpha virt. eigenvalues -- 0.07768 0.18436 0.24441 0.26228 0.28596 Alpha virt. eigenvalues -- 0.29477 0.33190 0.34962 0.35333 0.36172 Alpha virt. eigenvalues -- 0.38615 0.39506 0.43616 0.50502 0.51172 Alpha virt. eigenvalues -- 0.57180 0.57452 0.86050 0.86226 0.93288 Alpha virt. eigenvalues -- 0.95387 0.95522 0.99528 1.01141 1.04110 Alpha virt. eigenvalues -- 1.05626 1.05697 1.09555 1.12716 1.15288 Alpha virt. eigenvalues -- 1.20523 1.25929 1.29488 1.30480 1.33610 Alpha virt. eigenvalues -- 1.35062 1.35460 1.37678 1.38304 1.42478 Alpha virt. eigenvalues -- 1.44426 1.54691 1.55804 1.57956 1.62078 Alpha virt. eigenvalues -- 1.66929 1.79209 1.91598 2.03559 2.17078 Alpha virt. eigenvalues -- 2.41637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246653 0.489154 -0.076624 0.040523 -0.008551 -0.009340 2 C 0.489154 5.200744 0.379946 -0.008551 -0.022251 -0.019716 3 C -0.076624 0.379946 5.328394 -0.009340 -0.019716 0.118722 4 C 0.040523 -0.008551 -0.009340 5.246653 0.489154 -0.076624 5 C -0.008551 -0.022251 -0.019716 0.489154 5.200744 0.379946 6 C -0.009340 -0.019716 0.118722 -0.076624 0.379946 5.328394 7 H 0.389844 -0.063485 0.003063 0.000261 0.000051 -0.000014 8 H -0.047315 0.405474 -0.049569 0.000520 0.000312 0.000390 9 H 0.000520 0.000312 0.000390 -0.047315 0.405474 -0.049569 10 H 0.000127 -0.000378 -0.007306 0.000542 -0.037423 0.387997 11 H 0.000038 0.000281 -0.006076 0.002613 -0.057233 0.388605 12 H 0.385795 -0.031352 -0.000150 0.000280 0.000544 0.000024 13 H 0.002613 -0.057233 0.388605 0.000038 0.000281 -0.006076 14 H 0.000542 -0.037423 0.387997 0.000127 -0.000378 -0.007306 15 H 0.000280 0.000544 0.000024 0.385795 -0.031352 -0.000150 16 H 0.000261 0.000051 -0.000014 0.389844 -0.063485 0.003063 7 8 9 10 11 12 1 C 0.389844 -0.047315 0.000520 0.000127 0.000038 0.385795 2 C -0.063485 0.405474 0.000312 -0.000378 0.000281 -0.031352 3 C 0.003063 -0.049569 0.000390 -0.007306 -0.006076 -0.000150 4 C 0.000261 0.000520 -0.047315 0.000542 0.002613 0.000280 5 C 0.000051 0.000312 0.405474 -0.037423 -0.057233 0.000544 6 C -0.000014 0.000390 -0.049569 0.387997 0.388605 0.000024 7 H 0.488477 -0.003002 -0.000004 -0.000001 0.000000 -0.021424 8 H -0.003002 0.477083 0.000015 0.000504 -0.000006 0.001799 9 H -0.000004 0.000015 0.477083 0.001927 -0.001629 0.000301 10 H -0.000001 0.000504 0.001927 0.440246 -0.017804 0.000005 11 H 0.000000 -0.000006 -0.001629 -0.017804 0.472832 0.000000 12 H -0.021424 0.001799 0.000301 0.000005 0.000000 0.443162 13 H -0.000078 -0.001629 -0.000006 -0.000378 -0.000040 -0.000007 14 H -0.000017 0.001927 0.000504 0.000423 -0.000378 0.000861 15 H 0.000123 0.000301 0.001799 0.000861 -0.000007 0.000023 16 H -0.000003 -0.000004 -0.003002 -0.000017 -0.000078 0.000123 13 14 15 16 1 C 0.002613 0.000542 0.000280 0.000261 2 C -0.057233 -0.037423 0.000544 0.000051 3 C 0.388605 0.387997 0.000024 -0.000014 4 C 0.000038 0.000127 0.385795 0.389844 5 C 0.000281 -0.000378 -0.031352 -0.063485 6 C -0.006076 -0.007306 -0.000150 0.003063 7 H -0.000078 -0.000017 0.000123 -0.000003 8 H -0.001629 0.001927 0.000301 -0.000004 9 H -0.000006 0.000504 0.001799 -0.003002 10 H -0.000378 0.000423 0.000861 -0.000017 11 H -0.000040 -0.000378 -0.000007 -0.000078 12 H -0.000007 0.000861 0.000023 0.000123 13 H 0.472832 -0.017804 0.000000 0.000000 14 H -0.017804 0.440246 0.000005 -0.000001 15 H 0.000000 0.000005 0.443162 -0.021424 16 H 0.000000 -0.000001 -0.021424 0.488477 Mulliken atomic charges: 1 1 C -0.414519 2 C -0.236116 3 C -0.438343 4 C -0.414519 5 C -0.236116 6 C -0.438343 7 H 0.206208 8 H 0.213199 9 H 0.213199 10 H 0.230675 11 H 0.218881 12 H 0.220015 13 H 0.218881 14 H 0.230675 15 H 0.220015 16 H 0.206208 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011704 2 C -0.022917 3 C 0.011214 4 C 0.011704 5 C -0.022917 6 C 0.011214 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 667.7968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2446 YY= -47.4500 ZZ= -36.1638 XY= 0.3853 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3749 YY= -7.8305 ZZ= 3.4557 XY= 0.3853 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2504 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1578 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3219 XYZ= -0.4035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.6948 YYYY= -542.3074 ZZZZ= -341.9287 XXXY= 35.5513 XXXZ= 0.0000 YYYX= 40.2104 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -96.9312 XXZZ= -67.9894 YYZZ= -138.4089 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3602 N-N= 2.166084806175D+02 E-N=-9.707544753865D+02 KE= 2.305111359788D+02 Symmetry A KE= 1.157466039404D+02 Symmetry B KE= 1.147645320385D+02 IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Feb 06 17:44:58 2013. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1