Entering Link 1 = C:\G09W\l1.exe PID= 3124. 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 25-Oct-2012 ****************************************** %chk=chex_boat_optfreq_qst2_2.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; -------------- CHEX BOAT QST2 -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.74439 1.0811 -1.50098 C 0.88216 0.63348 -0.27098 C 1.07437 -0.81598 0.10183 C -0.24378 -1.07086 0.8817 C -0.88089 0.29258 0.7721 C -1.99388 0.55159 0.11911 H 0.59601 2.12311 -1.71152 H 0.84362 1.32354 0.55492 H -0.35183 1.0924 1.26217 H -2.54932 -0.21975 -0.38228 H -2.39839 1.54408 0.0601 H 0.77698 0.42347 -2.3503 H 1.94199 -0.97504 0.73464 H 1.17332 -1.46365 -0.76271 H -0.84427 -1.85379 0.43101 H -0.04278 -1.35882 1.90892 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.04962 0.77656 -1.68864 C 0.73037 1.10778 -0.44012 C 1.77893 0.43888 -0.00962 C -1.05113 -0.38494 1.30007 C -1.09178 0.57736 0.40311 C -1.41195 0.38 -1.0582 H -0.15779 1.6275 -2.35401 H 0.36591 1.94908 0.12483 H -0.86961 1.58944 0.69657 H -1.69317 -0.64089 -1.29358 H -2.2091 1.03037 -1.40472 H 0.39205 -0.03387 -2.25857 H 2.29085 0.70829 0.89454 H 2.17146 -0.40578 -0.54566 H -1.26634 -1.40654 1.0453 H -0.80392 -0.19258 2.32673 Iteration 1 RMS(Cart)= 0.08758503 RMS(Int)= 0.90676437 Iteration 2 RMS(Cart)= 0.05081890 RMS(Int)= 0.90287835 Iteration 3 RMS(Cart)= 0.04704184 RMS(Int)= 0.90235002 Iteration 4 RMS(Cart)= 0.04141303 RMS(Int)= 0.90426149 Iteration 5 RMS(Cart)= 0.03698591 RMS(Int)= 0.90782848 Iteration 6 RMS(Cart)= 0.03383507 RMS(Int)= 0.91183620 Iteration 7 RMS(Cart)= 0.03206580 RMS(Int)= 0.91482571 Iteration 8 RMS(Cart)= 0.00246679 RMS(Int)= 0.91616824 Iteration 9 RMS(Cart)= 0.00131728 RMS(Int)= 0.91668262 Iteration 10 RMS(Cart)= 0.00062067 RMS(Int)= 0.91688557 Iteration 11 RMS(Cart)= 0.00033385 RMS(Int)= 0.91697046 Iteration 12 RMS(Cart)= 0.00019687 RMS(Int)= 0.91700880 Iteration 13 RMS(Cart)= 0.00012144 RMS(Int)= 0.91702764 Iteration 14 RMS(Cart)= 0.00007630 RMS(Int)= 0.91703765 Iteration 15 RMS(Cart)= 0.00004828 RMS(Int)= 0.91704333 Iteration 16 RMS(Cart)= 0.00003063 RMS(Int)= 0.91704668 Iteration 17 RMS(Cart)= 0.00001946 RMS(Int)= 0.91704873 Iteration 18 RMS(Cart)= 0.00001236 RMS(Int)= 0.91705000 Iteration 19 RMS(Cart)= 0.00000786 RMS(Int)= 0.91705080 Iteration 20 RMS(Cart)= 0.00000499 RMS(Int)= 0.91705130 Iteration 21 RMS(Cart)= 0.00000318 RMS(Int)= 0.91705162 Iteration 22 RMS(Cart)= 0.00000202 RMS(Int)= 0.91705182 Iteration 23 RMS(Cart)= 0.00000128 RMS(Int)= 0.91705195 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.91705203 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.91705208 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.91705212 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.91705214 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91705215 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91705216 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91705216 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91705217 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91705217 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91705217 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6641 0.1822 0.1770 0.9716 2 6.0951 4.5505 -1.5805 -1.5446 0.9773 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8515 2.6740 -0.1822 -0.1775 0.9743 6 2.0351 2.0351 0.0000 0.0000 7 2.9341 4.4787 1.5805 1.5446 0.9773 8 2.0515 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.6740 -0.1822 -0.1775 0.9743 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0515 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6641 0.1822 0.1770 0.9715 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 1.1192 1.4259 0.3131 0.3067 0.9796 18 2.1270 2.1147 -0.0796 -0.0123 0.1541 19 2.1262 2.0971 -0.0783 -0.0291 0.3715 20 1.7118 1.7304 0.1145 0.0186 0.1624 21 1.8989 1.8332 0.0307 -0.0657 -2.1394 22 2.0300 2.0291 -0.0751 -0.0009 0.0120 23 2.1784 2.1795 0.0000 0.0010 24 2.0887 2.0532 -0.0364 -0.0355 0.9769 25 2.0159 2.0505 0.0364 0.0346 0.9509 26 1.7453 1.4400 -0.3131 -0.3054 0.9754 27 1.9677 2.0859 0.0796 0.1182 1.4847 28 1.9695 2.0684 0.0784 0.0989 1.2618 29 1.9409 1.8995 -0.1145 -0.0414 0.3613 30 1.9603 2.0116 -0.0307 0.0513 -1.6713 31 1.8799 1.9089 0.0751 0.0290 0.3867 32 1.7453 1.4400 -0.3131 -0.3054 0.9754 33 1.9603 2.0116 -0.0307 0.0513 -1.6689 34 1.9408 1.8995 -0.1145 -0.0414 0.3612 35 1.9695 2.0684 0.0783 0.0989 1.2618 36 1.9677 2.0859 0.0796 0.1182 1.4846 37 1.8799 1.9089 0.0751 0.0290 0.3868 38 2.1784 2.1795 0.0000 0.0011 39 2.0159 2.0505 0.0364 0.0346 0.9509 40 2.0887 2.0532 -0.0364 -0.0355 0.9769 41 1.1192 1.4259 0.3131 0.3067 0.9796 42 1.8989 1.8332 0.0307 -0.0657 -2.1422 43 1.7118 1.7304 0.1145 0.0186 0.1625 44 2.1262 2.0971 -0.0784 -0.0291 0.3716 45 2.1270 2.1147 -0.0796 -0.0123 0.1540 46 2.0300 2.0291 -0.0751 -0.0009 0.0119 47 1.6732 1.8363 0.1640 0.1632 0.9951 48 -1.4498 -1.2971 0.1636 0.1526 0.9330 49 3.1261 -2.7765 -2.6729 -5.9026 2.2083 50 0.0032 0.3733 0.4684 0.3701 0.7902 51 -0.0185 0.0454 -0.0332 0.0638 -1.9212 52 -3.1414 -3.0881 3.1080 0.0533 0.0172 53 0.0000 0.0000 0.0000 0.0000 54 -2.0420 -2.0788 -0.0254 -0.0368 1.4527 55 2.1221 2.1016 -0.0199 -0.0205 1.0302 56 -2.1221 -2.1016 0.0199 0.0205 1.0302 57 2.1191 2.1028 -0.0054 -0.0163 58 0.0000 0.0000 0.0000 0.0000 59 2.0420 2.0789 0.0254 0.0368 1.4526 60 0.0000 0.0000 0.0000 0.0000 61 -2.1191 -2.1028 0.0054 0.0163 62 -2.0010 -1.8434 0.1639 0.1576 0.9616 63 2.2197 2.5647 -2.6729 0.3450 -0.1291 64 0.0850 0.1589 -0.0333 0.0740 -2.2241 65 1.1226 1.2901 0.1636 0.1675 1.0237 66 -0.9399 -0.5850 0.4684 0.3549 0.7576 67 -3.0746 -2.9908 3.1080 0.0838 0.0270 68 0.0000 0.0000 0.0000 0.0000 69 2.0927 2.0604 -0.0254 -0.0324 1.2766 70 -2.0822 -2.0716 -0.0199 0.0107 -0.5351 71 2.0822 2.0716 0.0199 -0.0107 -0.5346 72 -2.1082 -2.1512 -0.0054 -0.0430 73 0.0000 0.0000 0.0000 0.0000 74 -2.0927 -2.0603 0.0254 0.0324 1.2767 75 0.0000 0.0000 0.0000 0.0000 76 2.1082 2.1513 0.0054 0.0430 77 2.0011 1.8434 -0.1640 -0.1577 0.9617 78 -1.1226 -1.2901 -0.1636 -0.1675 1.0237 79 -0.0849 -0.1589 0.0332 -0.0740 -2.2269 80 3.0746 2.9908 -3.1080 -0.0838 0.0270 81 -2.2196 -2.5647 2.6729 -0.3451 -0.1291 82 0.9399 0.5850 -0.4684 -0.3548 0.7576 83 -1.6732 -1.8363 -0.1639 -0.1631 0.9951 84 0.0184 -0.0454 0.0333 -0.0638 -1.9187 85 -3.1261 2.7765 2.6729 5.9026 2.2083 86 1.4498 1.2971 -0.1636 -0.1526 0.9330 87 3.1414 3.0881 -3.1080 -0.0533 0.0172 88 -0.0032 -0.3733 -0.4684 -0.3701 0.7902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.408 3.2254 1.5526 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.415 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.37 1.5526 3.2254 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.415 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4098 1.3161 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6974 64.127 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.163 121.8659 112.7421 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.156 121.8235 112.8457 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1442 98.0784 111.2009 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.0345 108.7997 112.3195 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.2587 116.3105 107.7084 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8746 124.8147 124.8137 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6372 119.6726 115.5053 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4867 115.5048 119.6731 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.5033 100.0 64.1248 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.515 112.7415 121.8658 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.5094 112.8449 121.8236 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.8318 111.2028 98.079 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.2563 112.3176 108.801 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.3728 107.7098 116.3104 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.5047 100.0 64.127 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.2565 112.3195 108.7997 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.8308 111.2009 98.0784 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.51 112.8457 121.8235 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.5147 112.7421 121.8659 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.3722 107.7084 116.3105 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.8745 124.8137 124.8147 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4867 115.5053 119.6726 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6372 119.6731 115.5048 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.696 64.1248 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.0344 108.801 112.3176 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1453 98.079 111.2027 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.1553 121.8236 112.8449 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.1632 121.8658 112.7415 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.2594 116.3104 107.7098 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2137 95.8648 114.6548 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.3201 -83.0662 -64.3183 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.0796 179.1124 -127.1753 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.3866 0.1814 53.8515 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.5987 -1.0587 -4.8661 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.935 -179.9897 176.1607 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0003 0.0006 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.1078 -116.9976 -119.9028 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.4111 121.5872 119.3039 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.4106 -121.5862 -119.3038 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.4814 121.4157 120.7934 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0002 0.0005 0.0001 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.1094 116.9994 119.9045 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0013 0.0012 0.0018 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.4798 -121.414 -120.7916 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6193 -114.651 -95.8672 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.9454 127.1773 -179.114 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.1051 4.8674 1.0567 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.9151 64.3199 83.0662 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.5201 -53.8518 -0.1806 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.3605 -176.1617 179.99 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0003 0.0 0.0006 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0501 119.9045 116.9994 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6932 -119.3038 -121.5862 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6936 119.3039 121.5872 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.2565 -120.7916 -121.414 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0001 0.0001 0.0005 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0483 -119.9028 -116.9976 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0015 0.0018 0.0012 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.2582 120.7934 121.4157 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6199 114.6548 95.8648 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.9146 -64.3183 -83.0662 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.1056 -4.8661 -1.0587 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.3599 176.1607 -179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.9453 -127.1753 179.1124 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 33.5202 53.8515 0.1814 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2132 -95.8672 -114.651 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.5992 1.0567 4.8674 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.0797 -179.114 127.1773 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.3207 83.0662 64.3199 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 176.9347 179.99 -176.1617 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.3865 -0.1806 -53.8518 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 0.331831 1.046727 -1.395858 2 6 0 0.894007 0.544702 -0.204449 3 6 0 1.450300 -0.747661 -0.054120 4 6 0 -0.561783 -1.136718 1.136327 5 6 0 -0.804642 0.216257 0.800545 6 6 0 -1.712503 0.651429 -0.186335 7 1 0 0.230509 2.108587 -1.561610 8 1 0 0.894241 1.189372 0.658214 9 1 0 -0.248707 0.968388 1.334419 10 1 0 -2.254488 -0.069139 -0.780301 11 1 0 -2.105128 1.656958 -0.179743 12 1 0 0.265388 0.418133 -2.271195 13 1 0 2.284765 -0.892904 0.615104 14 1 0 1.588567 -1.354987 -0.936049 15 1 0 -1.205707 -1.895308 0.717204 16 1 0 -0.318945 -1.396358 2.155593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409796 0.000000 3 C 2.504209 1.415014 0.000000 4 C 3.460916 2.596956 2.370023 0.000000 5 C 2.608723 2.000824 2.596989 1.415016 0.000000 6 C 2.408009 2.608756 3.460961 2.504208 1.409793 7 H 1.079484 2.174362 3.452328 4.294019 3.198785 8 H 2.134447 1.076934 2.137456 2.785552 1.963012 9 H 2.792413 1.963013 2.785586 2.137459 1.076934 10 H 2.883247 3.259052 3.835777 2.771000 2.163926 11 H 2.791073 3.198833 4.294071 3.452330 2.174362 12 H 1.079703 2.163936 2.771014 3.835750 3.259034 13 H 3.408825 2.161617 1.079485 2.904128 3.287714 14 H 2.749371 2.150923 1.079704 2.994393 3.348434 15 H 3.935051 3.348416 2.994396 1.079703 2.150931 16 H 4.359469 3.287668 2.904112 1.079484 2.161615 6 7 8 9 10 6 C 0.000000 7 H 2.791055 0.000000 8 H 2.792447 2.492612 0.000000 9 H 2.134444 3.149077 1.346260 0.000000 10 H 1.079704 3.395311 3.683432 3.093810 0.000000 11 H 1.079485 2.751132 3.149131 2.492612 1.833682 12 H 2.883248 1.833673 3.093817 3.683412 2.968159 13 H 4.359520 4.238750 2.504254 3.224950 4.819809 14 H 3.935078 3.772531 3.081806 3.732114 4.055457 15 H 2.749380 4.825648 3.732093 3.081811 2.584058 16 H 3.408820 5.138495 3.224897 2.504253 3.758631 11 12 13 14 15 11 H 0.000000 12 H 3.395321 0.000000 13 H 5.138554 3.758647 0.000000 14 H 4.825681 2.584062 1.761899 0.000000 15 H 3.772541 4.055448 3.632993 3.291377 0.000000 16 H 4.238747 4.819779 3.066901 3.632983 1.761891 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 1.203688 1.248294 -0.193736 2 6 0 1.000413 -0.001270 0.426580 3 6 0 1.185329 -1.255837 -0.201221 4 6 0 -1.184693 -1.256405 -0.201217 5 6 0 -1.000411 -0.001741 0.426580 6 6 0 -1.204321 1.247715 -0.193740 7 1 0 1.375024 2.140260 0.389639 8 1 0 0.673131 -0.002314 1.452579 9 1 0 -0.673129 -0.002614 1.452579 10 1 0 -1.484405 1.296874 -1.235324 11 1 0 -1.376108 2.139599 0.389630 12 1 0 1.483754 1.297612 -1.235317 13 1 0 1.533980 -2.095499 0.380757 14 1 0 1.646009 -1.280699 -1.177396 15 1 0 -1.645368 -1.281515 -1.177388 16 1 0 -1.532920 -2.096238 0.380766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197585 3.9226053 2.3848596 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 228.6535455404 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) = -231.439031716 A.U. after 13 cycles Convg = 0.3986D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17384 -11.17330 -11.17289 -11.17242 -11.17022 Alpha occ. eigenvalues -- -11.16933 -1.11069 -1.01812 -0.92969 -0.88076 Alpha occ. eigenvalues -- -0.81971 -0.71575 -0.66681 -0.61325 -0.60609 Alpha occ. eigenvalues -- -0.56926 -0.54335 -0.53271 -0.51105 -0.49265 Alpha occ. eigenvalues -- -0.45350 -0.27324 -0.24908 Alpha virt. eigenvalues -- 0.10661 0.11259 0.24259 0.29355 0.31178 Alpha virt. eigenvalues -- 0.32006 0.34957 0.35157 0.36107 0.36223 Alpha virt. eigenvalues -- 0.37420 0.39920 0.48429 0.50165 0.54264 Alpha virt. eigenvalues -- 0.57993 0.62551 0.82429 0.86018 0.95147 Alpha virt. eigenvalues -- 0.96843 0.97991 1.02006 1.03208 1.04143 Alpha virt. eigenvalues -- 1.04778 1.07719 1.11265 1.16954 1.21527 Alpha virt. eigenvalues -- 1.23144 1.26348 1.28307 1.31826 1.32274 Alpha virt. eigenvalues -- 1.35954 1.35994 1.37230 1.37382 1.38488 Alpha virt. eigenvalues -- 1.44853 1.45909 1.60692 1.62991 1.69755 Alpha virt. eigenvalues -- 1.78067 1.84337 2.07005 2.13445 2.38595 Alpha virt. eigenvalues -- 3.02468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286281 0.501381 -0.074748 -0.004558 -0.063476 -0.013415 2 C 0.501381 5.853898 0.434264 -0.061088 -0.499812 -0.063473 3 C -0.074748 0.434264 5.256312 0.076431 -0.061082 -0.004556 4 C -0.004558 -0.061088 0.076431 5.256327 0.434265 -0.074748 5 C -0.063476 -0.499812 -0.061082 0.434265 5.853896 0.501378 6 C -0.013415 -0.063473 -0.004556 -0.074748 0.501378 5.286272 7 H 0.391771 -0.048410 0.001933 -0.000030 0.000773 -0.001230 8 H -0.044336 0.419275 -0.044258 0.002319 -0.039129 0.001035 9 H 0.001034 -0.039129 0.002319 -0.044258 0.419275 -0.044336 10 H -0.001502 0.001137 0.000176 0.000608 -0.052076 0.395589 11 H -0.001230 0.000773 -0.000030 0.001933 -0.048410 0.391771 12 H 0.395589 -0.052075 0.000608 0.000176 0.001137 -0.001502 13 H 0.002249 -0.049239 0.390445 -0.002251 0.000514 -0.000014 14 H -0.000334 -0.053510 0.394030 -0.000472 0.001291 0.000129 15 H 0.000129 0.001291 -0.000472 0.394030 -0.053509 -0.000334 16 H -0.000014 0.000513 -0.002251 0.390446 -0.049239 0.002249 7 8 9 10 11 12 1 C 0.391771 -0.044336 0.001034 -0.001502 -0.001230 0.395589 2 C -0.048410 0.419275 -0.039129 0.001137 0.000773 -0.052075 3 C 0.001933 -0.044258 0.002319 0.000176 -0.000030 0.000608 4 C -0.000030 0.002319 -0.044258 0.000608 0.001933 0.000176 5 C 0.000773 -0.039129 0.419275 -0.052076 -0.048410 0.001137 6 C -0.001230 0.001035 -0.044336 0.395589 0.391771 -0.001502 7 H 0.460697 -0.000723 0.000098 0.000005 -0.000120 -0.022213 8 H -0.000723 0.481978 -0.020011 -0.000059 0.000098 0.001958 9 H 0.000098 -0.020011 0.481977 0.001958 -0.000723 -0.000059 10 H 0.000005 -0.000059 0.001958 0.462540 -0.022213 -0.000148 11 H -0.000120 0.000098 -0.000723 -0.022213 0.460695 0.000005 12 H -0.022213 0.001958 -0.000059 -0.000148 0.000005 0.462540 13 H -0.000052 -0.002161 0.000111 0.000001 0.000000 -0.000010 14 H 0.000031 0.002257 -0.000078 -0.000015 0.000001 0.001564 15 H 0.000001 -0.000078 0.002257 0.001564 0.000031 -0.000015 16 H 0.000000 0.000111 -0.002161 -0.000010 -0.000052 0.000001 13 14 15 16 1 C 0.002249 -0.000334 0.000129 -0.000014 2 C -0.049239 -0.053510 0.001291 0.000513 3 C 0.390445 0.394030 -0.000472 -0.002251 4 C -0.002251 -0.000472 0.394030 0.390446 5 C 0.000514 0.001291 -0.053509 -0.049239 6 C -0.000014 0.000129 -0.000334 0.002249 7 H -0.000052 0.000031 0.000001 0.000000 8 H -0.002161 0.002257 -0.000078 0.000111 9 H 0.000111 -0.000078 0.002257 -0.002161 10 H 0.000001 -0.000015 0.001564 -0.000010 11 H 0.000000 0.000001 0.000031 -0.000052 12 H -0.000010 0.001564 -0.000015 0.000001 13 H 0.479947 -0.031995 0.000007 -0.000122 14 H -0.031995 0.481710 -0.000144 0.000007 15 H 0.000007 -0.000144 0.481710 -0.031996 16 H -0.000122 0.000007 -0.031996 0.479949 Mulliken atomic charges: 1 1 C -0.374819 2 C -0.345796 3 C -0.369121 4 C -0.369129 5 C -0.345795 6 C -0.374815 7 H 0.217470 8 H 0.241724 9 H 0.241725 10 H 0.212446 11 H 0.217470 12 H 0.212445 13 H 0.212571 14 H 0.205528 15 H 0.205527 16 H 0.212571 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055095 2 C -0.104072 3 C 0.048978 4 C 0.048969 5 C -0.104071 6 C 0.055101 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 591.9279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3303 Z= 0.3270 Tot= 0.4648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1245 YY= -36.9500 ZZ= -36.6952 XY= -0.0017 XZ= 0.0001 YZ= -0.3532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2013 YY= 1.9733 ZZ= 2.2280 XY= -0.0017 XZ= 0.0001 YZ= -0.3532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= 3.3637 ZZZ= -0.0862 XYY= -0.0023 XXY= -3.0762 XXZ= -5.8707 XZZ= -0.0002 YZZ= 0.8885 YYZ= 2.8346 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.3407 YYYY= -330.6275 ZZZZ= -91.0330 XXXY= -0.0228 XXXZ= -0.0001 YYYX= 0.0055 YYYZ= -0.0466 ZZZX= 0.0003 ZZZY= -1.4562 XXYY= -104.6893 XXZZ= -75.0013 YYZZ= -71.6840 XXYZ= 0.1222 YYXZ= 0.0001 ZZXY= -0.0002 N-N= 2.286535455404D+02 E-N=-9.952450474872D+02 KE= 2.310953166562D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041354873 -0.021877702 0.037410087 2 6 0.117657357 0.027641154 -0.115524643 3 6 -0.007163061 0.025248269 -0.010643045 4 6 -0.012952242 0.024127633 -0.007215428 5 6 -0.158176531 -0.025696895 0.047674357 6 6 0.019747054 -0.026056632 0.050193419 7 1 -0.009307555 -0.005435161 0.007805562 8 1 0.042454566 0.003673822 -0.031997301 9 1 -0.047057715 -0.013634036 0.020962097 10 1 0.004434031 0.001766707 0.002877100 11 1 0.012281263 -0.001261709 -0.004968209 12 1 0.000004191 0.000908203 0.005498705 13 1 -0.014793796 0.000739169 0.013859429 14 1 -0.013805575 -0.000655005 0.001056380 15 1 0.007177471 0.003403107 -0.011360453 16 1 0.018145668 0.007109077 -0.005628056 ------------------------------------------------------------------- Cartesian Forces: Max 0.158176531 RMS 0.038727121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105635568 RMS 0.031599243 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 --- 0.00753 0.01808 0.01925 0.01925 0.03295 Eigenvalues --- 0.03338 0.03847 0.04300 0.05077 0.05090 Eigenvalues --- 0.05241 0.05399 0.05663 0.06060 0.07408 Eigenvalues --- 0.07561 0.07829 0.08176 0.08282 0.08699 Eigenvalues --- 0.08733 0.10241 0.10368 0.12379 0.15991 Eigenvalues --- 0.15999 0.17503 0.21965 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36054 0.36057 0.36057 Eigenvalues --- 0.36057 0.36367 0.36367 0.38779 0.41479 Eigenvalues --- 0.42592 0.437771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D30 D26 D11 1 0.23010 0.22332 0.22227 0.22227 0.22137 D15 D12 D27 D28 D23 1 0.22137 0.21942 0.21444 0.20145 0.20145 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06670 -0.06670 0.02103 0.05663 2 R2 -0.57884 0.57884 0.00000 0.01808 3 R3 0.00423 -0.00423 0.02490 0.01925 4 R4 0.00350 -0.00350 -0.00113 0.01925 5 R5 -0.06670 0.06670 -0.00001 0.03295 6 R6 0.00000 0.00000 0.06420 0.03338 7 R7 0.57884 -0.57884 0.00000 0.03847 8 R8 -0.00423 0.00423 0.06492 0.04300 9 R9 -0.00350 0.00350 0.00435 0.05077 10 R10 -0.06671 0.06671 -0.00003 0.05090 11 R11 -0.00350 0.00350 0.00000 0.05241 12 R12 -0.00423 0.00423 0.00669 0.05399 13 R13 0.06670 -0.06670 0.00000 0.00753 14 R14 0.00000 0.00000 0.00385 0.06060 15 R15 0.00350 -0.00350 0.00000 0.07408 16 R16 0.00423 -0.00423 -0.01287 0.07561 17 A1 0.11299 -0.11299 -0.00494 0.07829 18 A2 -0.01612 0.01612 0.00000 0.08176 19 A3 -0.01596 0.01596 0.00241 0.08282 20 A4 0.03625 -0.03625 0.00000 0.08699 21 A5 0.00203 -0.00203 -0.00260 0.08733 22 A6 -0.01535 0.01535 -0.00001 0.10241 23 A7 0.00026 -0.00026 -0.07456 0.10368 24 A8 -0.01337 0.01337 0.00000 0.12379 25 A9 0.01311 -0.01311 0.00100 0.15991 26 A10 -0.11290 0.11290 0.00000 0.15999 27 A11 0.03934 -0.03934 0.00000 0.17503 28 A12 0.03804 -0.03804 0.04957 0.21965 29 A13 -0.03915 0.03915 -0.00146 0.36028 30 A14 -0.00464 0.00464 -0.00256 0.36030 31 A15 0.03068 -0.03068 0.00004 0.36030 32 A16 -0.11289 0.11289 -0.00256 0.36030 33 A17 -0.00465 0.00465 -0.00125 0.36054 34 A18 -0.03914 0.03914 -0.00305 0.36057 35 A19 0.03804 -0.03804 0.00004 0.36057 36 A20 0.03934 -0.03934 -0.00305 0.36057 37 A21 0.03069 -0.03069 -0.01171 0.36367 38 A22 0.00026 -0.00026 -0.01171 0.36367 39 A23 0.01311 -0.01311 0.00000 0.38779 40 A24 -0.01337 0.01337 0.00000 0.41479 41 A25 0.11300 -0.11300 -0.00814 0.42592 42 A26 0.00202 -0.00202 -0.06501 0.43777 43 A27 0.03626 -0.03626 0.000001000.00000 44 A28 -0.01596 0.01596 0.000001000.00000 45 A29 -0.01612 0.01612 0.000001000.00000 46 A30 -0.01535 0.01535 0.000001000.00000 47 D1 0.05688 -0.05688 0.000001000.00000 48 D2 0.05635 -0.05635 0.000001000.00000 49 D3 0.16778 -0.16778 0.000001000.00000 50 D4 0.16725 -0.16725 0.000001000.00000 51 D5 -0.00935 0.00935 0.000001000.00000 52 D6 -0.00989 0.00989 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00899 0.00899 0.000001000.00000 55 D9 -0.00767 0.00767 0.000001000.00000 56 D10 0.00767 -0.00767 0.000001000.00000 57 D11 -0.00132 0.00132 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00899 -0.00899 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00132 -0.00132 0.000001000.00000 62 D16 0.05679 -0.05679 0.000001000.00000 63 D17 0.16255 -0.16255 0.000001000.00000 64 D18 -0.00518 0.00518 0.000001000.00000 65 D19 0.05721 -0.05721 0.000001000.00000 66 D20 0.16297 -0.16297 0.000001000.00000 67 D21 -0.00476 0.00476 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01067 0.01067 0.000001000.00000 70 D24 -0.00440 0.00440 0.000001000.00000 71 D25 0.00440 -0.00440 0.000001000.00000 72 D26 -0.00627 0.00627 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01067 -0.01067 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00627 -0.00627 0.000001000.00000 77 D31 -0.05681 0.05681 0.000001000.00000 78 D32 -0.05721 0.05721 0.000001000.00000 79 D33 0.00517 -0.00517 0.000001000.00000 80 D34 0.00476 -0.00476 0.000001000.00000 81 D35 -0.16257 0.16257 0.000001000.00000 82 D36 -0.16297 0.16297 0.000001000.00000 83 D37 -0.05686 0.05686 0.000001000.00000 84 D38 0.00936 -0.00936 0.000001000.00000 85 D39 -0.16777 0.16777 0.000001000.00000 86 D40 -0.05635 0.05635 0.000001000.00000 87 D41 0.00988 -0.00988 0.000001000.00000 88 D42 -0.16725 0.16725 0.000001000.00000 RFO step: Lambda0=6.358194095D-02 Lambda=-1.06638454D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03393645 RMS(Int)= 0.00314048 Iteration 2 RMS(Cart)= 0.00441270 RMS(Int)= 0.00026765 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00026764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66413 -0.08030 0.00000 0.01454 0.01454 2.67867 R2 4.55048 0.10564 0.00000 -0.16073 -0.16080 4.38967 R3 2.03993 -0.00567 0.00000 0.00076 0.00076 2.04069 R4 2.04034 -0.00499 0.00000 0.00060 0.00060 2.04094 R5 2.67399 -0.04700 0.00000 -0.02767 -0.02768 2.64631 R6 2.03511 -0.02342 0.00000 -0.00280 -0.00280 2.03232 R7 4.47869 0.07859 0.00000 0.22984 0.22992 4.70861 R8 2.03993 -0.00294 0.00000 -0.00180 -0.00180 2.03813 R9 2.04035 -0.00226 0.00000 -0.00147 -0.00147 2.03888 R10 2.67399 -0.04699 0.00000 -0.02767 -0.02768 2.64631 R11 2.04034 -0.00226 0.00000 -0.00147 -0.00147 2.03888 R12 2.03993 -0.00294 0.00000 -0.00180 -0.00180 2.03813 R13 2.66412 -0.08030 0.00000 0.01453 0.01454 2.67866 R14 2.03511 -0.02342 0.00000 -0.00279 -0.00279 2.03232 R15 2.04035 -0.00499 0.00000 0.00060 0.00060 2.04094 R16 2.03993 -0.00567 0.00000 0.00076 0.00076 2.04069 A1 1.42589 0.03548 0.00000 0.04952 0.04942 1.47531 A2 2.11469 -0.00277 0.00000 -0.00642 -0.00757 2.10713 A3 2.09712 -0.00495 0.00000 -0.00653 -0.00686 2.09025 A4 1.73039 0.01332 0.00000 0.01575 0.01607 1.74647 A5 1.83320 -0.04554 0.00000 -0.01049 -0.01044 1.82276 A6 2.02910 0.00626 0.00000 -0.00432 -0.00463 2.02446 A7 2.17947 0.04555 0.00000 0.00649 0.00649 2.18596 A8 2.05316 -0.02367 0.00000 -0.00799 -0.00800 2.04515 A9 2.05053 -0.02206 0.00000 0.00144 0.00142 2.05195 A10 1.43995 0.04244 0.00000 -0.02657 -0.02660 1.41335 A11 2.08593 -0.00830 0.00000 0.01186 0.01134 2.09727 A12 2.06838 -0.01096 0.00000 0.01040 0.00985 2.07823 A13 1.89947 0.00791 0.00000 -0.01206 -0.01194 1.88753 A14 2.01160 -0.04940 0.00000 -0.01414 -0.01397 1.99763 A15 1.90891 0.01651 0.00000 0.01381 0.01338 1.92229 A16 1.43998 0.04244 0.00000 -0.02657 -0.02660 1.41338 A17 2.01161 -0.04940 0.00000 -0.01414 -0.01398 1.99763 A18 1.89946 0.00791 0.00000 -0.01206 -0.01194 1.88752 A19 2.06839 -0.01096 0.00000 0.01040 0.00985 2.07824 A20 2.08593 -0.00830 0.00000 0.01186 0.01134 2.09727 A21 1.90890 0.01651 0.00000 0.01381 0.01338 1.92229 A22 2.17947 0.04555 0.00000 0.00649 0.00649 2.18596 A23 2.05053 -0.02205 0.00000 0.00144 0.00142 2.05195 A24 2.05316 -0.02367 0.00000 -0.00799 -0.00800 2.04515 A25 1.42586 0.03548 0.00000 0.04952 0.04942 1.47528 A26 1.83320 -0.04554 0.00000 -0.01049 -0.01044 1.82275 A27 1.73041 0.01332 0.00000 0.01575 0.01607 1.74649 A28 2.09711 -0.00495 0.00000 -0.00653 -0.00686 2.09024 A29 2.11470 -0.00277 0.00000 -0.00642 -0.00757 2.10713 A30 2.02911 0.00626 0.00000 -0.00432 -0.00463 2.02448 D1 1.83632 -0.06523 0.00000 -0.00189 -0.00193 1.83439 D2 -1.29713 -0.03877 0.00000 0.00698 0.00693 -1.29020 D3 -2.77646 -0.02833 0.00000 0.04650 0.04631 -2.73015 D4 0.37327 -0.00187 0.00000 0.05537 0.05518 0.42844 D5 0.04536 -0.03261 0.00000 -0.01775 -0.01767 0.02768 D6 -3.08810 -0.00615 0.00000 -0.00888 -0.00881 -3.09691 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07882 -0.00369 0.00000 -0.00462 -0.00436 -2.08319 D9 2.10157 -0.00023 0.00000 -0.00269 -0.00214 2.09943 D10 -2.10156 0.00023 0.00000 0.00269 0.00214 -2.09942 D11 2.10280 -0.00346 0.00000 -0.00193 -0.00222 2.10058 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07885 0.00369 0.00000 0.00462 0.00436 2.08322 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D15 -2.10277 0.00346 0.00000 0.00193 0.00222 -2.10055 D16 -1.84340 0.06199 0.00000 0.04019 0.04012 -1.80328 D17 2.56468 0.02980 0.00000 0.06826 0.06844 2.63312 D18 0.15891 0.02719 0.00000 0.01085 0.01068 0.16960 D19 1.29006 0.03556 0.00000 0.03129 0.03119 1.32125 D20 -0.58504 0.00337 0.00000 0.05936 0.05950 -0.52553 D21 -2.99081 0.00076 0.00000 0.00195 0.00175 -2.98906 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.06036 0.00248 0.00000 -0.00224 -0.00216 2.05820 D24 -2.07159 -0.00496 0.00000 -0.00368 -0.00372 -2.07531 D25 2.07159 0.00496 0.00000 0.00368 0.00372 2.07531 D26 -2.15123 0.00744 0.00000 0.00144 0.00156 -2.14968 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.06033 -0.00249 0.00000 0.00224 0.00216 -2.05817 D29 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D30 2.15126 -0.00744 0.00000 -0.00144 -0.00156 2.14970 D31 1.84342 -0.06199 0.00000 -0.04020 -0.04013 1.80329 D32 -1.29005 -0.03556 0.00000 -0.03130 -0.03119 -1.32124 D33 -0.15892 -0.02719 0.00000 -0.01085 -0.01069 -0.16961 D34 2.99079 -0.00076 0.00000 -0.00195 -0.00175 2.98905 D35 -2.56468 -0.02980 0.00000 -0.06826 -0.06844 -2.63312 D36 0.58504 -0.00337 0.00000 -0.05936 -0.05950 0.52554 D37 -1.83632 0.06522 0.00000 0.00189 0.00194 -1.83438 D38 -0.04536 0.03261 0.00000 0.01775 0.01768 -0.02769 D39 2.77646 0.02833 0.00000 -0.04649 -0.04631 2.73015 D40 1.29714 0.03877 0.00000 -0.00698 -0.00693 1.29021 D41 3.08809 0.00615 0.00000 0.00888 0.00881 3.09690 D42 -0.37326 0.00187 0.00000 -0.05537 -0.05518 -0.42844 Item Value Threshold Converged? Maximum Force 0.105636 0.000450 NO RMS Force 0.031599 0.000300 NO Maximum Displacement 0.099262 0.001800 NO RMS Displacement 0.037097 0.001200 NO Predicted change in Energy=-1.333465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292523 1.038042 -1.380429 2 6 0 0.921173 0.540687 -0.211361 3 6 0 1.501062 -0.727473 -0.082834 4 6 0 -0.614311 -1.136503 1.168727 5 6 0 -0.821414 0.203746 0.819630 6 6 0 -1.679569 0.656715 -0.213648 7 1 0 0.207905 2.100878 -1.551832 8 1 0 0.939545 1.185883 0.648864 9 1 0 -0.275713 0.950919 1.367852 10 1 0 -2.215715 -0.060015 -0.818039 11 1 0 -2.084659 1.657580 -0.195448 12 1 0 0.213544 0.409733 -2.255318 13 1 0 2.326735 -0.879759 0.594150 14 1 0 1.624690 -1.339093 -0.963017 15 1 0 -1.249084 -1.894787 0.737274 16 1 0 -0.359008 -1.399074 2.183177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417492 0.000000 3 C 2.502272 1.400365 0.000000 4 C 3.471195 2.659947 2.491689 0.000000 5 C 2.603299 2.052579 2.659983 1.400367 0.000000 6 C 2.322915 2.603329 3.471239 2.502272 1.417488 7 H 1.079888 2.177110 3.439444 4.307913 3.206624 8 H 2.135070 1.075455 2.124057 2.842217 2.023544 9 H 2.807763 2.023547 2.842256 2.124059 1.075455 10 H 2.795223 3.250994 3.847136 2.769577 2.166934 11 H 2.727453 3.206669 4.307964 3.439447 2.177109 12 H 1.080019 2.166944 2.769590 3.847112 3.250980 13 H 3.422710 2.154558 1.078533 3.007625 3.337015 14 H 2.756751 2.143244 1.078928 3.098145 3.397294 15 H 3.932265 3.397272 3.098145 1.078927 2.143250 16 H 4.366156 3.336967 3.007610 1.078532 2.154556 6 7 8 9 10 6 C 0.000000 7 H 2.727435 0.000000 8 H 2.807793 2.493105 0.000000 9 H 2.135066 3.175035 1.431434 0.000000 10 H 1.080020 3.328940 3.695907 3.092525 0.000000 11 H 1.079889 2.700396 3.175085 2.493103 1.831646 12 H 2.795227 1.831637 3.092533 3.695892 2.861421 13 H 4.366206 4.240150 2.488809 3.274558 4.827018 14 H 3.932293 3.766614 3.072961 3.780031 4.050403 15 H 2.756760 4.829923 3.780005 3.072966 2.592250 16 H 3.422706 5.149888 3.274501 2.488807 3.774617 11 12 13 14 15 11 H 0.000000 12 H 3.328952 0.000000 13 H 5.149947 3.774631 0.000000 14 H 4.829957 2.592252 1.768792 0.000000 15 H 3.766625 4.050395 3.719845 3.385021 0.000000 16 H 4.240149 4.826990 3.163528 3.719838 1.768785 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 1.161243 1.253768 -0.188151 2 6 0 1.026291 -0.016642 0.425959 3 6 0 1.246059 -1.247005 -0.205649 4 6 0 -1.245629 -1.247402 -0.205647 5 6 0 -1.026289 -0.016958 0.425958 6 6 0 -1.161672 1.253400 -0.188156 7 1 0 1.349832 2.136192 0.405078 8 1 0 0.715719 -0.034108 1.455446 9 1 0 -0.715715 -0.034312 1.455446 10 1 0 -1.430930 1.318276 -1.232059 11 1 0 -1.350564 2.135764 0.405067 12 1 0 1.430491 1.318753 -1.232049 13 1 0 1.582124 -2.097413 0.366279 14 1 0 1.692726 -1.259819 -1.187692 15 1 0 -1.692295 -1.260383 -1.187688 16 1 0 -1.581405 -2.097918 0.366287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3262005 3.8418323 2.3573704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8645985422 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) = -231.461796191 A.U. after 13 cycles Convg = 0.4657D-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 -0.002278157 -0.018626939 0.030472900 2 6 0.121100402 -0.004852388 -0.082146442 3 6 0.009535683 0.052394612 -0.028150855 4 6 -0.042824209 0.042269643 0.002829327 5 6 -0.122171929 -0.051894056 0.061788623 6 6 0.032188386 -0.011964039 0.010080136 7 1 -0.004452690 -0.005358363 0.006646361 8 1 0.033290006 0.003343993 -0.025296450 9 1 -0.037204489 -0.010286775 0.016411372 10 1 0.003217762 0.001889362 0.004394752 11 1 0.009128112 -0.002733302 -0.001389625 12 1 0.001801322 0.001613357 0.005233363 13 1 -0.016709332 -0.001841985 0.015918531 14 1 -0.013584302 -0.001785254 0.001174822 15 1 0.007496166 0.002291713 -0.011299244 16 1 0.021467271 0.005540422 -0.006667572 ------------------------------------------------------------------- Cartesian Forces: Max 0.122171929 RMS 0.034735094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086392549 RMS 0.026600966 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 --- -0.15976 0.00739 0.01816 0.01925 0.02010 Eigenvalues --- 0.03287 0.03684 0.03969 0.04977 0.04985 Eigenvalues --- 0.05325 0.05440 0.05769 0.06042 0.07458 Eigenvalues --- 0.07557 0.07892 0.08042 0.08121 0.08535 Eigenvalues --- 0.08602 0.10239 0.11102 0.12297 0.15980 Eigenvalues --- 0.15998 0.17559 0.21829 0.36018 0.36030 Eigenvalues --- 0.36030 0.36030 0.36048 0.36054 0.36057 Eigenvalues --- 0.36057 0.36161 0.36367 0.37337 0.38885 Eigenvalues --- 0.41462 0.436951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D3 1 0.57191 -0.56989 0.17278 -0.17277 -0.17276 D39 D35 D17 D20 D36 1 0.17275 0.16971 -0.16970 -0.16946 0.16945 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06603 -0.06603 -0.02390 -0.15976 2 R2 -0.57191 0.57191 0.00000 0.00739 3 R3 0.00417 -0.00417 0.00000 0.01816 4 R4 0.00345 -0.00345 0.00000 0.01925 5 R5 -0.06573 0.06573 -0.00605 0.02010 6 R6 0.00008 -0.00008 0.00000 0.03287 7 R7 0.56989 -0.56989 -0.01874 0.03684 8 R8 -0.00414 0.00414 0.00000 0.03969 9 R9 -0.00342 0.00342 -0.00911 0.04977 10 R10 -0.06573 0.06573 0.00011 0.04985 11 R11 -0.00342 0.00342 0.04405 0.05325 12 R12 -0.00414 0.00414 -0.00002 0.05440 13 R13 0.06603 -0.06603 0.04229 0.05769 14 R14 0.00008 -0.00008 -0.00158 0.06042 15 R15 0.00345 -0.00345 0.00000 0.07458 16 R16 0.00417 -0.00417 0.00665 0.07557 17 A1 0.11088 -0.11088 -0.00012 0.07892 18 A2 -0.02234 0.02234 0.00000 0.08042 19 A3 -0.01922 0.01922 -0.00352 0.08121 20 A4 0.04395 -0.04395 0.00316 0.08535 21 A5 0.01043 -0.01043 0.00000 0.08602 22 A6 -0.02037 0.02037 0.00000 0.10239 23 A7 -0.00035 0.00035 -0.07594 0.11102 24 A8 -0.01289 0.01289 0.00000 0.12297 25 A9 0.01324 -0.01324 0.00035 0.15980 26 A10 -0.11166 0.11166 0.00000 0.15998 27 A11 0.03648 -0.03648 0.00000 0.17559 28 A12 0.03570 -0.03570 0.04085 0.21829 29 A13 -0.04478 0.04478 -0.00335 0.36018 30 A14 -0.01100 0.01100 -0.00223 0.36030 31 A15 0.03439 -0.03439 -0.00002 0.36030 32 A16 -0.11166 0.11166 -0.00091 0.36030 33 A17 -0.01101 0.01101 -0.00190 0.36048 34 A18 -0.04478 0.04478 -0.00174 0.36054 35 A19 0.03570 -0.03570 -0.00002 0.36057 36 A20 0.03648 -0.03648 -0.00006 0.36057 37 A21 0.03439 -0.03439 -0.00817 0.36161 38 A22 -0.00035 0.00035 0.00000 0.36367 39 A23 0.01324 -0.01324 -0.01704 0.37337 40 A24 -0.01289 0.01289 0.00000 0.38885 41 A25 0.11089 -0.11089 0.00000 0.41462 42 A26 0.01042 -0.01042 -0.05779 0.43695 43 A27 0.04395 -0.04395 0.000001000.00000 44 A28 -0.01922 0.01922 0.000001000.00000 45 A29 -0.02234 0.02234 0.000001000.00000 46 A30 -0.02037 0.02037 0.000001000.00000 47 D1 0.05639 -0.05639 0.000001000.00000 48 D2 0.05640 -0.05640 0.000001000.00000 49 D3 0.17276 -0.17276 0.000001000.00000 50 D4 0.17277 -0.17277 0.000001000.00000 51 D5 -0.01754 0.01754 0.000001000.00000 52 D6 -0.01753 0.01753 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00728 0.00728 0.000001000.00000 55 D9 -0.00642 0.00642 0.000001000.00000 56 D10 0.00642 -0.00642 0.000001000.00000 57 D11 -0.00086 0.00086 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00728 -0.00728 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00086 -0.00086 0.000001000.00000 62 D16 0.05546 -0.05546 0.000001000.00000 63 D17 0.16970 -0.16970 0.000001000.00000 64 D18 -0.01479 0.01479 0.000001000.00000 65 D19 0.05521 -0.05521 0.000001000.00000 66 D20 0.16946 -0.16946 0.000001000.00000 67 D21 -0.01504 0.01504 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00948 0.00948 0.000001000.00000 70 D24 -0.00638 0.00638 0.000001000.00000 71 D25 0.00639 -0.00639 0.000001000.00000 72 D26 -0.00309 0.00309 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00948 -0.00948 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00309 -0.00309 0.000001000.00000 77 D31 -0.05548 0.05548 0.000001000.00000 78 D32 -0.05522 0.05522 0.000001000.00000 79 D33 0.01478 -0.01478 0.000001000.00000 80 D34 0.01504 -0.01504 0.000001000.00000 81 D35 -0.16971 0.16971 0.000001000.00000 82 D36 -0.16945 0.16945 0.000001000.00000 83 D37 -0.05637 0.05637 0.000001000.00000 84 D38 0.01755 -0.01755 0.000001000.00000 85 D39 -0.17275 0.17275 0.000001000.00000 86 D40 -0.05640 0.05640 0.000001000.00000 87 D41 0.01753 -0.01753 0.000001000.00000 88 D42 -0.17278 0.17278 0.000001000.00000 RFO step: Lambda0=3.499147572D-03 Lambda=-7.65949942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.06942393 RMS(Int)= 0.00282211 Iteration 2 RMS(Cart)= 0.00379993 RMS(Int)= 0.00044417 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00044414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67867 -0.04681 0.00000 -0.03192 -0.03193 2.64675 R2 4.38967 0.06521 0.00000 0.21540 0.21544 4.60511 R3 2.04069 -0.00598 0.00000 -0.00447 -0.00447 2.03622 R4 2.04094 -0.00531 0.00000 -0.00395 -0.00395 2.03699 R5 2.64631 -0.06732 0.00000 -0.03335 -0.03334 2.61296 R6 2.03232 -0.01766 0.00000 -0.01144 -0.01144 2.02088 R7 4.70861 0.08639 0.00000 0.10170 0.10166 4.81027 R8 2.03813 -0.00254 0.00000 -0.00124 -0.00124 2.03689 R9 2.03888 -0.00150 0.00000 -0.00060 -0.00060 2.03828 R10 2.64631 -0.06732 0.00000 -0.03335 -0.03334 2.61297 R11 2.03888 -0.00150 0.00000 -0.00060 -0.00060 2.03828 R12 2.03813 -0.00254 0.00000 -0.00124 -0.00124 2.03689 R13 2.67866 -0.04681 0.00000 -0.03192 -0.03193 2.64674 R14 2.03232 -0.01766 0.00000 -0.01144 -0.01144 2.02088 R15 2.04094 -0.00531 0.00000 -0.00395 -0.00395 2.03699 R16 2.04069 -0.00598 0.00000 -0.00447 -0.00447 2.03622 A1 1.47531 0.03486 0.00000 0.04284 0.04214 1.51744 A2 2.10713 -0.00403 0.00000 -0.00290 -0.00328 2.10385 A3 2.09025 -0.00508 0.00000 -0.00539 -0.00468 2.08557 A4 1.74647 0.00973 0.00000 0.00708 0.00741 1.75388 A5 1.82276 -0.03749 0.00000 -0.04905 -0.04892 1.77384 A6 2.02446 0.00599 0.00000 0.00747 0.00724 2.03170 A7 2.18596 0.03442 0.00000 0.02550 0.02534 2.21130 A8 2.04515 -0.01679 0.00000 -0.01058 -0.01096 2.03420 A9 2.05195 -0.01796 0.00000 -0.01558 -0.01595 2.03600 A10 1.41335 0.02918 0.00000 0.06463 0.06402 1.47737 A11 2.09727 -0.00448 0.00000 -0.00902 -0.00989 2.08739 A12 2.07823 -0.00707 0.00000 -0.01324 -0.01183 2.06640 A13 1.88753 0.00647 0.00000 0.00965 0.00998 1.89752 A14 1.99763 -0.04219 0.00000 -0.06167 -0.06168 1.93595 A15 1.92229 0.01411 0.00000 0.01285 0.01239 1.93468 A16 1.41338 0.02918 0.00000 0.06462 0.06401 1.47739 A17 1.99763 -0.04219 0.00000 -0.06167 -0.06168 1.93595 A18 1.88752 0.00647 0.00000 0.00965 0.00998 1.89750 A19 2.07824 -0.00707 0.00000 -0.01324 -0.01183 2.06640 A20 2.09727 -0.00448 0.00000 -0.00902 -0.00989 2.08738 A21 1.92229 0.01411 0.00000 0.01285 0.01239 1.93467 A22 2.18596 0.03442 0.00000 0.02550 0.02534 2.21130 A23 2.05195 -0.01796 0.00000 -0.01558 -0.01595 2.03600 A24 2.04515 -0.01679 0.00000 -0.01058 -0.01096 2.03419 A25 1.47528 0.03486 0.00000 0.04284 0.04214 1.51742 A26 1.82275 -0.03749 0.00000 -0.04905 -0.04892 1.77384 A27 1.74649 0.00973 0.00000 0.00708 0.00741 1.75390 A28 2.09024 -0.00508 0.00000 -0.00539 -0.00468 2.08556 A29 2.10713 -0.00403 0.00000 -0.00290 -0.00328 2.10385 A30 2.02448 0.00599 0.00000 0.00746 0.00724 2.03171 D1 1.83439 -0.05316 0.00000 -0.10639 -0.10663 1.72776 D2 -1.29020 -0.02928 0.00000 -0.05881 -0.05880 -1.34900 D3 -2.73015 -0.02136 0.00000 -0.07300 -0.07330 -2.80345 D4 0.42844 0.00253 0.00000 -0.02541 -0.02547 0.40297 D5 0.02768 -0.02945 0.00000 -0.07386 -0.07391 -0.04622 D6 -3.09691 -0.00556 0.00000 -0.02627 -0.02608 -3.12299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.08319 -0.00186 0.00000 -0.00307 -0.00242 -2.08560 D9 2.09943 0.00105 0.00000 0.00341 0.00383 2.10326 D10 -2.09942 -0.00105 0.00000 -0.00341 -0.00383 -2.10325 D11 2.10058 -0.00291 0.00000 -0.00648 -0.00625 2.09433 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08322 0.00186 0.00000 0.00307 0.00241 2.08563 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D15 -2.10055 0.00291 0.00000 0.00648 0.00624 -2.09430 D16 -1.80328 0.05513 0.00000 0.09527 0.09542 -1.70787 D17 2.63312 0.03132 0.00000 0.04797 0.04831 2.68144 D18 0.16960 0.02199 0.00000 0.05843 0.05844 0.22804 D19 1.32125 0.03117 0.00000 0.04756 0.04759 1.36884 D20 -0.52553 0.00737 0.00000 0.00027 0.00049 -0.52504 D21 -2.98906 -0.00196 0.00000 0.01072 0.01062 -2.97844 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.05820 0.00220 0.00000 0.00947 0.00819 2.06639 D24 -2.07531 -0.00365 0.00000 -0.00903 -0.00992 -2.08522 D25 2.07531 0.00365 0.00000 0.00903 0.00992 2.08523 D26 -2.14968 0.00585 0.00000 0.01850 0.01811 -2.13157 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05817 -0.00220 0.00000 -0.00947 -0.00819 -2.06636 D29 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D30 2.14970 -0.00586 0.00000 -0.01850 -0.01811 2.13160 D31 1.80329 -0.05513 0.00000 -0.09527 -0.09542 1.70787 D32 -1.32124 -0.03117 0.00000 -0.04756 -0.04759 -1.36883 D33 -0.16961 -0.02199 0.00000 -0.05843 -0.05844 -0.22805 D34 2.98905 0.00196 0.00000 -0.01072 -0.01062 2.97843 D35 -2.63312 -0.03132 0.00000 -0.04797 -0.04831 -2.68144 D36 0.52554 -0.00737 0.00000 -0.00027 -0.00049 0.52504 D37 -1.83438 0.05316 0.00000 0.10639 0.10662 -1.72775 D38 -0.02769 0.02945 0.00000 0.07386 0.07391 0.04622 D39 2.73015 0.02136 0.00000 0.07299 0.07330 2.80345 D40 1.29021 0.02928 0.00000 0.05881 0.05880 1.34901 D41 3.09690 0.00556 0.00000 0.02627 0.02608 3.12298 D42 -0.42844 -0.00253 0.00000 0.02541 0.02547 -0.40297 Item Value Threshold Converged? Maximum Force 0.086393 0.000450 NO RMS Force 0.026601 0.000300 NO Maximum Displacement 0.309271 0.001800 NO RMS Displacement 0.071182 0.001200 NO Predicted change in Energy=-8.834267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345542 1.046224 -1.401630 2 6 0 1.018919 0.561699 -0.273148 3 6 0 1.522482 -0.713783 -0.095703 4 6 0 -0.638560 -1.131643 1.182879 5 6 0 -0.923120 0.186189 0.875850 6 6 0 -1.723338 0.646178 -0.177585 7 1 0 0.266680 2.106102 -1.579097 8 1 0 1.103203 1.230542 0.557013 9 1 0 -0.438753 0.932405 1.469292 10 1 0 -2.219909 -0.065688 -0.816802 11 1 0 -2.135317 1.641640 -0.157970 12 1 0 0.218033 0.405740 -2.259217 13 1 0 2.354723 -0.869561 0.571324 14 1 0 1.592906 -1.361622 -0.955205 15 1 0 -1.222111 -1.905953 0.710323 16 1 0 -0.393676 -1.400991 2.197423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400597 0.000000 3 C 2.487621 1.382721 0.000000 4 C 3.520121 2.781125 2.545483 0.000000 5 C 2.745192 2.287514 2.781157 1.382723 0.000000 6 C 2.436922 2.745221 3.520163 2.487620 1.400594 7 H 1.077523 2.157903 3.424799 4.350973 3.335934 8 H 2.108152 1.069403 2.093378 3.000895 2.301807 9 H 2.978300 2.301809 3.000931 2.093382 1.069403 10 H 2.856556 3.343528 3.865941 2.763268 2.147132 11 H 2.838287 3.335977 4.351022 3.424800 2.157903 12 H 1.077930 2.147141 2.763280 3.865919 3.343513 13 H 3.405817 2.132138 1.077876 3.066338 3.457109 14 H 2.748260 2.119865 1.078610 3.098990 3.475467 15 H 3.953888 3.475447 3.098990 1.078609 2.119871 16 H 4.414577 3.457065 3.066324 1.077875 2.132137 6 7 8 9 10 6 C 0.000000 7 H 2.838271 0.000000 8 H 2.978330 2.455472 0.000000 9 H 2.108148 3.341837 1.816251 0.000000 10 H 1.077931 3.388346 3.822389 3.065116 0.000000 11 H 1.077524 2.829296 3.341888 2.455469 1.831990 12 H 2.856558 1.831983 3.065123 3.822372 2.871648 13 H 4.414625 4.223601 2.444778 3.443390 4.847717 14 H 3.953913 3.764734 3.040711 3.907478 4.029411 15 H 2.748268 4.853300 3.907454 3.040717 2.591193 16 H 3.405813 5.195948 3.443336 2.444779 3.768782 11 12 13 14 15 11 H 0.000000 12 H 3.388355 0.000000 13 H 5.196005 3.768794 0.000000 14 H 4.853330 2.591195 1.775607 0.000000 15 H 3.764743 4.029405 3.726550 3.315811 0.000000 16 H 4.223600 4.847691 3.237331 3.726543 1.775601 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 1.218372 1.245605 -0.187209 2 6 0 1.143757 -0.013133 0.422449 3 6 0 1.272831 -1.241390 -0.199357 4 6 0 -1.272652 -1.241542 -0.199353 5 6 0 -1.143757 -0.013262 0.422448 6 6 0 -1.218550 1.245460 -0.187216 7 1 0 1.414496 2.127600 0.399882 8 1 0 0.908125 -0.025865 1.465491 9 1 0 -0.908126 -0.025951 1.465491 10 1 0 -1.435913 1.312721 -1.240859 11 1 0 -1.414800 2.127432 0.399869 12 1 0 1.435735 1.312915 -1.240849 13 1 0 1.618815 -2.090926 0.366682 14 1 0 1.657994 -1.268502 -1.206488 15 1 0 -1.657817 -1.268724 -1.206481 16 1 0 -1.618516 -2.091122 0.366692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3598069 3.5190276 2.2415466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6630876262 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) = -231.524447565 A.U. after 13 cycles Convg = 0.2678D-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 -0.000884685 -0.018245437 0.026546704 2 6 0.056246540 0.004040777 -0.050196300 3 6 0.005058086 0.024073594 -0.020135362 4 6 -0.026116412 0.018045642 -0.001688990 5 6 -0.068768325 -0.020135465 0.023772101 6 6 0.028117979 -0.012638598 0.009386184 7 1 -0.006058075 -0.004042160 0.005669000 8 1 0.012285276 0.005200239 -0.005308633 9 1 -0.011400917 0.000619734 0.008705641 10 1 0.001530210 0.002055170 0.001922825 11 1 0.008636420 -0.001201390 -0.003025713 12 1 0.000391799 0.001833383 0.002596976 13 1 -0.014790719 -0.001792683 0.014193408 14 1 -0.011824297 -0.003250061 0.002716277 15 1 0.008442252 0.000669495 -0.009276100 16 1 0.019134867 0.004767759 -0.005878017 ------------------------------------------------------------------- Cartesian Forces: Max 0.068768325 RMS 0.018964249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033044072 RMS 0.012141129 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17744 0.00678 0.01822 0.01931 0.02048 Eigenvalues --- 0.02816 0.03268 0.04367 0.05060 0.05419 Eigenvalues --- 0.05627 0.05742 0.06019 0.07081 0.07350 Eigenvalues --- 0.07877 0.07879 0.08002 0.08199 0.08209 Eigenvalues --- 0.08459 0.10202 0.12239 0.15925 0.15968 Eigenvalues --- 0.16140 0.17765 0.32162 0.36018 0.36030 Eigenvalues --- 0.36030 0.36030 0.36050 0.36054 0.36057 Eigenvalues --- 0.36057 0.36367 0.36686 0.39214 0.39631 Eigenvalues --- 0.41625 0.494851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D42 1 0.57556 -0.57306 -0.17105 0.17104 0.17040 D4 D35 D17 D20 D36 1 -0.17040 0.16674 -0.16673 -0.16654 0.16654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06625 -0.06625 -0.01014 -0.17744 2 R2 -0.57556 0.57556 0.00000 0.00678 3 R3 0.00420 -0.00420 0.00000 0.01822 4 R4 0.00348 -0.00348 0.00000 0.01931 5 R5 -0.06584 0.06584 0.00058 0.02048 6 R6 0.00009 -0.00009 -0.01869 0.02816 7 R7 0.57306 -0.57306 0.00000 0.03268 8 R8 -0.00416 0.00416 0.00000 0.04367 9 R9 -0.00344 0.00344 0.01080 0.05060 10 R10 -0.06585 0.06585 0.00000 0.05419 11 R11 -0.00344 0.00344 0.00000 0.05627 12 R12 -0.00416 0.00416 0.00273 0.05742 13 R13 0.06625 -0.06625 0.00242 0.06019 14 R14 0.00009 -0.00009 0.00175 0.07081 15 R15 0.00348 -0.00348 0.00000 0.07350 16 R16 0.00420 -0.00420 0.00007 0.07877 17 A1 0.11097 -0.11097 -0.00560 0.07879 18 A2 -0.02524 0.02524 0.00196 0.08002 19 A3 -0.01738 0.01738 -0.00334 0.08199 20 A4 0.04387 -0.04387 0.00000 0.08209 21 A5 0.00811 -0.00811 -0.00956 0.08459 22 A6 -0.01873 0.01873 0.00000 0.10202 23 A7 -0.00039 0.00039 0.00000 0.12239 24 A8 -0.01272 0.01272 0.00810 0.15925 25 A9 0.01313 -0.01313 -0.00001 0.15968 26 A10 -0.11174 0.11174 -0.01897 0.16140 27 A11 0.04121 -0.04121 0.00000 0.17765 28 A12 0.03402 -0.03402 0.01489 0.32162 29 A13 -0.04540 0.04540 -0.00266 0.36018 30 A14 -0.00890 0.00890 -0.00121 0.36030 31 A15 0.03271 -0.03271 -0.00001 0.36030 32 A16 -0.11173 0.11173 -0.00013 0.36030 33 A17 -0.00891 0.00891 -0.00236 0.36050 34 A18 -0.04540 0.04540 0.00020 0.36054 35 A19 0.03402 -0.03402 -0.00003 0.36057 36 A20 0.04121 -0.04121 0.00001 0.36057 37 A21 0.03271 -0.03271 0.00000 0.36367 38 A22 -0.00039 0.00039 0.00342 0.36686 39 A23 0.01312 -0.01312 0.00000 0.39214 40 A24 -0.01273 0.01273 -0.00472 0.39631 41 A25 0.11097 -0.11097 0.00000 0.41625 42 A26 0.00810 -0.00810 -0.04361 0.49485 43 A27 0.04387 -0.04387 0.000001000.00000 44 A28 -0.01738 0.01738 0.000001000.00000 45 A29 -0.02524 0.02524 0.000001000.00000 46 A30 -0.01872 0.01872 0.000001000.00000 47 D1 0.05594 -0.05594 0.000001000.00000 48 D2 0.05529 -0.05529 0.000001000.00000 49 D3 0.17105 -0.17105 0.000001000.00000 50 D4 0.17040 -0.17040 0.000001000.00000 51 D5 -0.01518 0.01518 0.000001000.00000 52 D6 -0.01583 0.01583 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00557 0.00557 0.000001000.00000 55 D9 -0.00328 0.00328 0.000001000.00000 56 D10 0.00327 -0.00327 0.000001000.00000 57 D11 -0.00229 0.00229 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00557 -0.00557 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00229 -0.00229 0.000001000.00000 62 D16 0.05468 -0.05468 0.000001000.00000 63 D17 0.16673 -0.16673 0.000001000.00000 64 D18 -0.01253 0.01253 0.000001000.00000 65 D19 0.05449 -0.05449 0.000001000.00000 66 D20 0.16654 -0.16654 0.000001000.00000 67 D21 -0.01271 0.01271 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00721 0.00721 0.000001000.00000 70 D24 -0.00226 0.00226 0.000001000.00000 71 D25 0.00226 -0.00226 0.000001000.00000 72 D26 -0.00495 0.00495 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00721 -0.00721 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00495 -0.00495 0.000001000.00000 77 D31 -0.05470 0.05470 0.000001000.00000 78 D32 -0.05450 0.05450 0.000001000.00000 79 D33 0.01252 -0.01252 0.000001000.00000 80 D34 0.01272 -0.01272 0.000001000.00000 81 D35 -0.16674 0.16674 0.000001000.00000 82 D36 -0.16654 0.16654 0.000001000.00000 83 D37 -0.05592 0.05592 0.000001000.00000 84 D38 0.01519 -0.01519 0.000001000.00000 85 D39 -0.17104 0.17104 0.000001000.00000 86 D40 -0.05528 0.05528 0.000001000.00000 87 D41 0.01583 -0.01583 0.000001000.00000 88 D42 -0.17040 0.17040 0.000001000.00000 RFO step: Lambda0=5.772390582D-04 Lambda=-1.77642767D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06017912 RMS(Int)= 0.00338137 Iteration 2 RMS(Cart)= 0.00348818 RMS(Int)= 0.00139713 Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00139707 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00139707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64675 -0.03304 0.00000 -0.03080 -0.03080 2.61595 R2 4.60511 0.02003 0.00000 0.00826 0.00825 4.61336 R3 2.03622 -0.00447 0.00000 -0.00706 -0.00706 2.02917 R4 2.03699 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R5 2.61296 -0.02839 0.00000 -0.01691 -0.01691 2.59605 R6 2.02088 0.00010 0.00000 0.01796 0.01796 2.03883 R7 4.81027 0.02759 0.00000 -0.09154 -0.09153 4.71873 R8 2.03689 -0.00238 0.00000 -0.00360 -0.00360 2.03329 R9 2.03828 -0.00098 0.00000 -0.00071 -0.00071 2.03756 R10 2.61297 -0.02839 0.00000 -0.01691 -0.01691 2.59605 R11 2.03828 -0.00098 0.00000 -0.00071 -0.00071 2.03756 R12 2.03689 -0.00238 0.00000 -0.00360 -0.00360 2.03329 R13 2.64674 -0.03304 0.00000 -0.03079 -0.03079 2.61595 R14 2.02088 0.00010 0.00000 0.01796 0.01796 2.03883 R15 2.03699 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R16 2.03622 -0.00447 0.00000 -0.00706 -0.00706 2.02917 A1 1.51744 0.01390 0.00000 0.03740 0.04073 1.55818 A2 2.10385 -0.00178 0.00000 0.00208 0.00224 2.10609 A3 2.08557 -0.00109 0.00000 0.00417 0.00396 2.08953 A4 1.75388 0.00237 0.00000 -0.04696 -0.04850 1.70538 A5 1.77384 -0.01640 0.00000 -0.02203 -0.02329 1.75055 A6 2.03170 0.00274 0.00000 0.00556 0.00476 2.03646 A7 2.21130 0.00301 0.00000 -0.05263 -0.05421 2.15709 A8 2.03420 -0.00256 0.00000 0.02137 0.02008 2.05428 A9 2.03600 -0.00119 0.00000 0.02596 0.02453 2.06053 A10 1.47737 0.01233 0.00000 0.05721 0.06040 1.53777 A11 2.08739 -0.00126 0.00000 0.01119 0.01164 2.09903 A12 2.06640 -0.00116 0.00000 0.01509 0.01572 2.08212 A13 1.89752 -0.00219 0.00000 -0.06604 -0.06894 1.82858 A14 1.93595 -0.02207 0.00000 -0.07376 -0.07528 1.86067 A15 1.93468 0.00937 0.00000 0.02785 0.02319 1.95787 A16 1.47739 0.01233 0.00000 0.05720 0.06039 1.53778 A17 1.93595 -0.02207 0.00000 -0.07376 -0.07527 1.86068 A18 1.89750 -0.00219 0.00000 -0.06604 -0.06893 1.82857 A19 2.06640 -0.00116 0.00000 0.01509 0.01572 2.08212 A20 2.08738 -0.00126 0.00000 0.01119 0.01164 2.09903 A21 1.93467 0.00937 0.00000 0.02785 0.02319 1.95786 A22 2.21130 0.00301 0.00000 -0.05263 -0.05421 2.15709 A23 2.03600 -0.00119 0.00000 0.02596 0.02452 2.06053 A24 2.03419 -0.00256 0.00000 0.02138 0.02009 2.05428 A25 1.51742 0.01390 0.00000 0.03741 0.04074 1.55816 A26 1.77384 -0.01640 0.00000 -0.02203 -0.02328 1.75055 A27 1.75390 0.00237 0.00000 -0.04697 -0.04851 1.70539 A28 2.08556 -0.00109 0.00000 0.00418 0.00396 2.08952 A29 2.10385 -0.00178 0.00000 0.00208 0.00224 2.10609 A30 2.03171 0.00274 0.00000 0.00556 0.00476 2.03647 D1 1.72776 -0.02561 0.00000 -0.10962 -0.10892 1.61884 D2 -1.34900 -0.01146 0.00000 -0.00929 -0.00946 -1.35846 D3 -2.80345 -0.01475 0.00000 -0.14203 -0.14102 -2.94447 D4 0.40297 -0.00060 0.00000 -0.04169 -0.04155 0.36142 D5 -0.04622 -0.01454 0.00000 -0.10573 -0.10574 -0.15197 D6 -3.12299 -0.00039 0.00000 -0.00539 -0.00628 -3.12927 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.08560 -0.00085 0.00000 -0.01077 -0.01068 -2.09628 D9 2.10326 0.00085 0.00000 0.00677 0.00632 2.10957 D10 -2.10325 -0.00085 0.00000 -0.00677 -0.00632 -2.10956 D11 2.09433 -0.00170 0.00000 -0.01754 -0.01699 2.07734 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.08563 0.00085 0.00000 0.01077 0.01067 2.09630 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D15 -2.09430 0.00170 0.00000 0.01754 0.01699 -2.07732 D16 -1.70787 0.02639 0.00000 0.10140 0.09996 -1.60791 D17 2.68144 0.02204 0.00000 0.14409 0.14336 2.82480 D18 0.22804 0.00776 0.00000 0.04985 0.04940 0.27744 D19 1.36884 0.01218 0.00000 0.00082 0.00000 1.36884 D20 -0.52504 0.00783 0.00000 0.04351 0.04341 -0.48163 D21 -2.97844 -0.00645 0.00000 -0.05073 -0.05055 -3.02899 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.06639 0.00128 0.00000 0.03080 0.02924 2.09563 D24 -2.08522 -0.00263 0.00000 -0.02555 -0.02402 -2.10924 D25 2.08523 0.00263 0.00000 0.02555 0.02402 2.10925 D26 -2.13157 0.00390 0.00000 0.05635 0.05326 -2.07831 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.06636 -0.00128 0.00000 -0.03081 -0.02925 -2.09561 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.13160 -0.00390 0.00000 -0.05635 -0.05327 2.07833 D31 1.70787 -0.02639 0.00000 -0.10140 -0.09996 1.60791 D32 -1.36883 -0.01218 0.00000 -0.00082 -0.00001 -1.36884 D33 -0.22805 -0.00776 0.00000 -0.04985 -0.04940 -0.27745 D34 2.97843 0.00645 0.00000 0.05073 0.05055 3.02898 D35 -2.68144 -0.02204 0.00000 -0.14409 -0.14336 -2.82480 D36 0.52504 -0.00783 0.00000 -0.04351 -0.04341 0.48163 D37 -1.72775 0.02561 0.00000 0.10962 0.10891 -1.61884 D38 0.04622 0.01455 0.00000 0.10572 0.10574 0.15196 D39 2.80345 0.01475 0.00000 0.14202 0.14101 2.94446 D40 1.34901 0.01146 0.00000 0.00928 0.00945 1.35846 D41 3.12298 0.00039 0.00000 0.00539 0.00628 3.12927 D42 -0.40297 0.00060 0.00000 0.04169 0.04155 -0.36142 Item Value Threshold Converged? Maximum Force 0.033044 0.000450 NO RMS Force 0.012141 0.000300 NO Maximum Displacement 0.202719 0.001800 NO RMS Displacement 0.061591 0.001200 NO Predicted change in Energy=-2.757035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359394 1.030445 -1.387726 2 6 0 1.075264 0.602956 -0.282706 3 6 0 1.487831 -0.694569 -0.099768 4 6 0 -0.632086 -1.104482 1.154488 5 6 0 -0.967642 0.207934 0.925978 6 6 0 -1.713189 0.629677 -0.161486 7 1 0 0.215495 2.077856 -1.575467 8 1 0 1.184876 1.291252 0.540864 9 1 0 -0.505497 0.964403 1.540966 10 1 0 -2.178761 -0.097387 -0.803133 11 1 0 -2.101743 1.629777 -0.204486 12 1 0 0.220363 0.366537 -2.222583 13 1 0 2.270506 -0.920784 0.603057 14 1 0 1.485632 -1.372138 -0.938504 15 1 0 -1.157581 -1.883248 0.625374 16 1 0 -0.315156 -1.420749 2.132877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384300 0.000000 3 C 2.430614 1.373772 0.000000 4 C 3.464650 2.809967 2.497046 0.000000 5 C 2.791196 2.406330 2.809985 1.373772 0.000000 6 C 2.441287 2.791215 3.464675 2.430613 1.384299 7 H 1.073790 2.141440 3.388639 4.277655 3.339708 8 H 2.113978 1.078904 2.108477 3.068782 2.440333 9 H 3.054445 2.440334 3.068803 2.108477 1.078904 10 H 2.838306 3.368976 3.780906 2.690488 2.133038 11 H 2.795792 3.339738 4.277686 3.388639 2.141441 12 H 1.075680 2.133042 2.690496 3.780896 3.368968 13 H 3.379772 2.129545 1.075971 2.960213 3.444399 14 H 2.691212 2.121195 1.078231 2.989479 3.462870 15 H 3.852713 3.462862 2.989481 1.078231 2.121198 16 H 4.342582 3.444371 2.960203 1.075971 2.129543 6 7 8 9 10 6 C 0.000000 7 H 2.795781 0.000000 8 H 3.054465 2.457093 0.000000 9 H 2.113979 3.387000 1.991079 0.000000 10 H 1.075681 3.325755 3.879265 3.069529 0.000000 11 H 1.073790 2.729461 3.387035 2.457097 1.829592 12 H 2.838307 1.829589 3.069531 3.879255 2.825926 13 H 4.342612 4.238028 2.464865 3.484220 4.738283 14 H 3.852723 3.731144 3.061475 3.946110 3.882150 15 H 2.691215 4.734912 3.946098 3.061476 2.504545 16 H 3.379770 5.125783 3.484185 2.464860 3.720815 11 12 13 14 15 11 H 0.000000 12 H 3.325758 0.000000 13 H 5.125821 3.720822 0.000000 14 H 4.734927 2.504547 1.787780 0.000000 15 H 3.731147 3.882155 3.560704 3.113442 0.000000 16 H 4.238027 4.738270 3.045646 3.560699 1.787778 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 1.220598 1.216436 -0.198850 2 6 0 1.203165 -0.005923 0.450626 3 6 0 1.248568 -1.214015 -0.201833 4 6 0 -1.248477 -1.214091 -0.201827 5 6 0 -1.203165 -0.005992 0.450626 6 6 0 -1.220689 1.216362 -0.198857 7 1 0 1.364649 2.127119 0.351540 8 1 0 0.995539 -0.008417 1.509361 9 1 0 -0.995539 -0.008466 1.509361 10 1 0 -1.413007 1.255599 -1.256478 11 1 0 -1.364812 2.127039 0.351526 12 1 0 1.412920 1.255701 -1.256470 13 1 0 1.522903 -2.107901 0.330542 14 1 0 1.556764 -1.244616 -1.234627 15 1 0 -1.556678 -1.244726 -1.234618 16 1 0 -1.522743 -2.107993 0.330556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4575956 3.4767394 2.2712519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3064000765 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) = -231.554299157 A.U. after 12 cycles Convg = 0.7216D-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 -0.003571673 -0.006218383 0.020465711 2 6 0.031407564 0.005275978 -0.035546968 3 6 0.004383902 0.005815168 -0.003037081 4 6 -0.006146443 0.003777960 0.003195008 5 6 -0.045653794 -0.009625716 0.010047278 6 6 0.020766024 -0.001513319 0.006066872 7 1 -0.004202645 -0.001604934 0.002679716 8 1 0.008921018 -0.000243877 -0.008170647 9 1 -0.010839170 -0.004064704 0.003520327 10 1 0.000966222 0.001433765 0.000562902 11 1 0.004588516 0.000094785 -0.002521714 12 1 -0.000346077 0.001179285 0.001339676 13 1 -0.010775540 -0.000571048 0.009770674 14 1 -0.009162149 -0.000410948 0.002644461 15 1 0.006414763 0.002601348 -0.006572491 16 1 0.013249482 0.004074640 -0.004443724 ------------------------------------------------------------------- Cartesian Forces: Max 0.045653794 RMS 0.011709260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018942842 RMS 0.007809787 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 Eigenvalues --- -0.22441 0.00645 0.01244 0.01815 0.01968 Eigenvalues --- 0.02233 0.03483 0.04494 0.05430 0.05758 Eigenvalues --- 0.05760 0.05899 0.06381 0.07312 0.07384 Eigenvalues --- 0.07787 0.07826 0.07950 0.08059 0.08325 Eigenvalues --- 0.08545 0.09942 0.12616 0.15767 0.15805 Eigenvalues --- 0.16212 0.17606 0.32172 0.36024 0.36030 Eigenvalues --- 0.36030 0.36033 0.36054 0.36057 0.36057 Eigenvalues --- 0.36061 0.36367 0.38660 0.39312 0.41079 Eigenvalues --- 0.41503 0.492841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.57595 -0.54805 0.18028 0.18028 -0.17723 R5 D35 D17 D36 D20 1 -0.17723 -0.14696 0.14695 -0.13562 0.13562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06557 0.18028 -0.00168 -0.22441 2 R2 -0.57253 -0.54805 0.00000 0.00645 3 R3 0.00410 -0.00142 -0.03442 0.01244 4 R4 0.00340 -0.00147 0.00000 0.01815 5 R5 -0.06653 -0.17723 0.00000 0.01968 6 R6 0.00003 0.01950 0.01222 0.02233 7 R7 0.57478 0.57595 0.00000 0.03483 8 R8 -0.00423 -0.00244 0.00000 0.04494 9 R9 -0.00348 0.00082 -0.01728 0.05430 10 R10 -0.06653 -0.17723 0.00000 0.05758 11 R11 -0.00348 0.00082 0.00279 0.05760 12 R12 -0.00423 -0.00244 0.00000 0.05899 13 R13 0.06557 0.18028 -0.00090 0.06381 14 R14 0.00003 0.01951 0.00000 0.07312 15 R15 0.00340 -0.00147 0.00401 0.07384 16 R16 0.00410 -0.00142 0.00987 0.07787 17 A1 0.11164 0.10721 0.00001 0.07826 18 A2 -0.02278 -0.01655 0.00000 0.07950 19 A3 -0.01630 -0.02445 0.00148 0.08059 20 A4 0.04052 -0.00276 -0.00362 0.08325 21 A5 0.00790 0.02938 -0.00485 0.08545 22 A6 -0.01585 -0.00513 0.00000 0.09942 23 A7 -0.00020 -0.04534 0.00000 0.12616 24 A8 -0.01290 0.02349 0.00001 0.15767 25 A9 0.01294 0.01994 0.00452 0.15805 26 A10 -0.10971 -0.11165 -0.02283 0.16212 27 A11 0.03700 0.03433 0.00000 0.17606 28 A12 0.02890 0.03423 0.02100 0.32172 29 A13 -0.04202 -0.02375 -0.00309 0.36024 30 A14 -0.01060 -0.00028 -0.00001 0.36030 31 A15 0.02641 0.00984 -0.00003 0.36030 32 A16 -0.10970 -0.11165 -0.00057 0.36033 33 A17 -0.01061 -0.00029 -0.00087 0.36054 34 A18 -0.04202 -0.02375 -0.00004 0.36057 35 A19 0.02890 0.03423 -0.00003 0.36057 36 A20 0.03700 0.03433 -0.00237 0.36061 37 A21 0.02641 0.00985 0.00000 0.36367 38 A22 -0.00019 -0.04535 -0.01426 0.38660 39 A23 0.01293 0.01994 0.00000 0.39312 40 A24 -0.01290 0.02349 -0.00790 0.41079 41 A25 0.11165 0.10721 0.00000 0.41503 42 A26 0.00789 0.02938 -0.04802 0.49284 43 A27 0.04052 -0.00276 0.000001000.00000 44 A28 -0.01630 -0.02445 0.000001000.00000 45 A29 -0.02278 -0.01655 0.000001000.00000 46 A30 -0.01585 -0.00512 0.000001000.00000 47 D1 0.05748 0.06076 0.000001000.00000 48 D2 0.05749 0.07233 0.000001000.00000 49 D3 0.16969 0.12036 0.000001000.00000 50 D4 0.16970 0.13194 0.000001000.00000 51 D5 -0.01472 -0.03287 0.000001000.00000 52 D6 -0.01471 -0.02129 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00672 0.00055 0.000001000.00000 55 D9 -0.00359 -0.00081 0.000001000.00000 56 D10 0.00358 0.00081 0.000001000.00000 57 D11 -0.00313 0.00136 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00672 -0.00055 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00313 -0.00136 0.000001000.00000 62 D16 0.06114 0.05712 0.000001000.00000 63 D17 0.17075 0.14695 0.000001000.00000 64 D18 -0.01040 -0.00283 0.000001000.00000 65 D19 0.05885 0.04578 0.000001000.00000 66 D20 0.16846 0.13562 0.000001000.00000 67 D21 -0.01268 -0.01417 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00673 -0.00037 0.000001000.00000 70 D24 -0.00199 -0.00083 0.000001000.00000 71 D25 0.00200 0.00083 0.000001000.00000 72 D26 -0.00474 0.00046 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00673 0.00037 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00474 -0.00046 0.000001000.00000 77 D31 -0.06116 -0.05713 0.000001000.00000 78 D32 -0.05886 -0.04579 0.000001000.00000 79 D33 0.01039 0.00283 0.000001000.00000 80 D34 0.01269 0.01417 0.000001000.00000 81 D35 -0.17076 -0.14696 0.000001000.00000 82 D36 -0.16846 -0.13562 0.000001000.00000 83 D37 -0.05746 -0.06075 0.000001000.00000 84 D38 0.01474 0.03288 0.000001000.00000 85 D39 -0.16968 -0.12036 0.000001000.00000 86 D40 -0.05748 -0.07233 0.000001000.00000 87 D41 0.01471 0.02129 0.000001000.00000 88 D42 -0.16971 -0.13194 0.000001000.00000 RFO step: Lambda0=1.253093550D-05 Lambda=-3.89747815D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.07378613 RMS(Int)= 0.00367699 Iteration 2 RMS(Cart)= 0.00429465 RMS(Int)= 0.00143237 Iteration 3 RMS(Cart)= 0.00001918 RMS(Int)= 0.00143229 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61595 -0.01753 0.00000 -0.00860 -0.00859 2.60736 R2 4.61336 0.01017 0.00000 -0.10325 -0.10296 4.51040 R3 2.02917 -0.00147 0.00000 -0.00164 -0.00164 2.02752 R4 2.03274 -0.00172 0.00000 -0.00342 -0.00342 2.02932 R5 2.59605 -0.00830 0.00000 0.00242 0.00241 2.59847 R6 2.03883 -0.00549 0.00000 -0.00589 -0.00589 2.03294 R7 4.71873 0.00945 0.00000 -0.14411 -0.14439 4.57434 R8 2.03329 -0.00134 0.00000 -0.00319 -0.00319 2.03010 R9 2.03756 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R10 2.59605 -0.00830 0.00000 0.00242 0.00241 2.59847 R11 2.03756 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R12 2.03329 -0.00134 0.00000 -0.00319 -0.00319 2.03010 R13 2.61595 -0.01753 0.00000 -0.00860 -0.00859 2.60736 R14 2.03883 -0.00549 0.00000 -0.00590 -0.00590 2.03294 R15 2.03274 -0.00172 0.00000 -0.00342 -0.00342 2.02932 R16 2.02917 -0.00147 0.00000 -0.00164 -0.00164 2.02752 A1 1.55818 0.01015 0.00000 0.06138 0.06334 1.62152 A2 2.10609 -0.00052 0.00000 0.00819 0.00821 2.11430 A3 2.08953 -0.00073 0.00000 -0.00461 -0.00394 2.08559 A4 1.70538 0.00236 0.00000 -0.02302 -0.02449 1.68089 A5 1.75055 -0.01269 0.00000 -0.04845 -0.04907 1.70148 A6 2.03646 0.00120 0.00000 -0.00039 -0.00132 2.03514 A7 2.15709 0.00569 0.00000 -0.02583 -0.02680 2.13029 A8 2.05428 -0.00352 0.00000 0.00903 0.00780 2.06208 A9 2.06053 -0.00346 0.00000 0.00460 0.00341 2.06394 A10 1.53777 0.01036 0.00000 0.06983 0.07160 1.60937 A11 2.09903 -0.00065 0.00000 0.01357 0.01428 2.11331 A12 2.08212 -0.00123 0.00000 0.00174 0.00300 2.08512 A13 1.82858 -0.00233 0.00000 -0.06536 -0.06735 1.76123 A14 1.86067 -0.01676 0.00000 -0.10018 -0.10136 1.75931 A15 1.95787 0.00623 0.00000 0.03606 0.03006 1.98793 A16 1.53778 0.01035 0.00000 0.06982 0.07159 1.60937 A17 1.86068 -0.01676 0.00000 -0.10018 -0.10136 1.75931 A18 1.82857 -0.00233 0.00000 -0.06536 -0.06734 1.76123 A19 2.08212 -0.00123 0.00000 0.00174 0.00300 2.08512 A20 2.09903 -0.00065 0.00000 0.01357 0.01428 2.11331 A21 1.95786 0.00623 0.00000 0.03606 0.03006 1.98793 A22 2.15709 0.00569 0.00000 -0.02583 -0.02680 2.13029 A23 2.06053 -0.00346 0.00000 0.00460 0.00341 2.06394 A24 2.05428 -0.00352 0.00000 0.00903 0.00780 2.06209 A25 1.55816 0.01015 0.00000 0.06138 0.06335 1.62151 A26 1.75055 -0.01269 0.00000 -0.04845 -0.04907 1.70148 A27 1.70539 0.00236 0.00000 -0.02303 -0.02450 1.68090 A28 2.08952 -0.00073 0.00000 -0.00461 -0.00394 2.08559 A29 2.10609 -0.00052 0.00000 0.00819 0.00821 2.11431 A30 2.03647 0.00120 0.00000 -0.00039 -0.00132 2.03514 D1 1.61884 -0.01894 0.00000 -0.12589 -0.12548 1.49337 D2 -1.35846 -0.00920 0.00000 -0.03841 -0.03835 -1.39681 D3 -2.94447 -0.01016 0.00000 -0.11540 -0.11467 -3.05913 D4 0.36142 -0.00042 0.00000 -0.02792 -0.02754 0.33388 D5 -0.15197 -0.01009 0.00000 -0.10499 -0.10505 -0.25702 D6 -3.12927 -0.00034 0.00000 -0.01751 -0.01792 3.13599 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09628 -0.00016 0.00000 -0.00334 -0.00261 -2.09890 D9 2.10957 0.00115 0.00000 0.01597 0.01579 2.12537 D10 -2.10956 -0.00115 0.00000 -0.01598 -0.01579 -2.12535 D11 2.07734 -0.00132 0.00000 -0.01932 -0.01841 2.05893 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.09630 0.00016 0.00000 0.00334 0.00261 2.09891 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.07732 0.00132 0.00000 0.01931 0.01840 -2.05891 D16 -1.60791 0.01877 0.00000 0.12176 0.12124 -1.48667 D17 2.82480 0.01538 0.00000 0.15439 0.15397 2.97877 D18 0.27744 0.00521 0.00000 0.04664 0.04618 0.32363 D19 1.36884 0.00899 0.00000 0.03436 0.03441 1.40325 D20 -0.48163 0.00560 0.00000 0.06700 0.06713 -0.41450 D21 -3.02899 -0.00457 0.00000 -0.04076 -0.04065 -3.06964 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09563 -0.00017 0.00000 0.01108 0.00867 2.10431 D24 -2.10924 -0.00202 0.00000 -0.02641 -0.02443 -2.13367 D25 2.10925 0.00202 0.00000 0.02641 0.02443 2.13368 D26 -2.07831 0.00185 0.00000 0.03749 0.03310 -2.04520 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.09561 0.00017 0.00000 -0.01109 -0.00868 -2.10429 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.07833 -0.00185 0.00000 -0.03750 -0.03311 2.04522 D31 1.60791 -0.01877 0.00000 -0.12176 -0.12125 1.48667 D32 -1.36884 -0.00899 0.00000 -0.03436 -0.03441 -1.40325 D33 -0.27745 -0.00521 0.00000 -0.04664 -0.04618 -0.32363 D34 3.02898 0.00457 0.00000 0.04076 0.04066 3.06963 D35 -2.82480 -0.01538 0.00000 -0.15440 -0.15397 -2.97877 D36 0.48163 -0.00560 0.00000 -0.06700 -0.06714 0.41450 D37 -1.61884 0.01894 0.00000 0.12588 0.12547 -1.49337 D38 0.15196 0.01009 0.00000 0.10499 0.10505 0.25701 D39 2.94446 0.01016 0.00000 0.11540 0.11467 3.05913 D40 1.35846 0.00920 0.00000 0.03840 0.03834 1.39681 D41 3.12927 0.00034 0.00000 0.01751 0.01792 -3.13600 D42 -0.36142 0.00042 0.00000 0.02792 0.02754 -0.33388 Item Value Threshold Converged? Maximum Force 0.018943 0.000450 NO RMS Force 0.007810 0.000300 NO Maximum Displacement 0.252773 0.001800 NO RMS Displacement 0.074421 0.001200 NO Predicted change in Energy=-2.314269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341593 1.023814 -1.365749 2 6 0 1.128786 0.630048 -0.303205 3 6 0 1.451458 -0.688368 -0.083153 4 6 0 -0.603589 -1.085744 1.132726 5 6 0 -1.016303 0.215260 0.965942 6 6 0 -1.684730 0.631986 -0.166873 7 1 0 0.160446 2.061942 -1.567322 8 1 0 1.299343 1.335481 0.490890 9 1 0 -0.610979 0.966093 1.621133 10 1 0 -2.102485 -0.099137 -0.833306 11 1 0 -2.066045 1.631407 -0.250025 12 1 0 0.161444 0.338645 -2.172770 13 1 0 2.181244 -0.965010 0.655064 14 1 0 1.351870 -1.398131 -0.884562 15 1 0 -1.045279 -1.861665 0.533733 16 1 0 -0.219070 -1.429143 2.075226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379755 0.000000 3 C 2.410067 1.375049 0.000000 4 C 3.403818 2.829657 2.420637 0.000000 5 C 2.816811 2.526695 2.829662 1.375049 0.000000 6 C 2.386801 2.816818 3.403824 2.410066 1.379756 7 H 1.072920 2.141494 3.381372 4.216863 3.348492 8 H 2.112233 1.075785 2.109178 3.145701 2.615872 9 H 3.135632 2.615872 3.145708 2.109177 1.075785 10 H 2.741903 3.354672 3.679732 2.661834 2.125071 11 H 2.722265 3.348506 4.216874 3.381373 2.141496 12 H 1.073868 2.125074 2.661840 3.679737 3.354672 13 H 3.379856 2.137793 1.074283 2.828079 3.422571 14 H 2.667961 2.121615 1.075145 2.826810 3.411105 15 H 3.722557 3.411107 2.826812 1.075145 2.121618 16 H 4.262821 3.422559 2.828075 1.074282 2.137791 6 7 8 9 10 6 C 0.000000 7 H 2.722261 0.000000 8 H 3.135642 2.461923 0.000000 9 H 2.112234 3.458645 2.250162 0.000000 10 H 1.073868 3.214016 3.922252 3.063262 0.000000 11 H 1.072920 2.622574 3.458665 2.461928 1.826562 12 H 2.741903 1.826560 3.063263 3.922248 2.666682 13 H 4.262832 4.264395 2.469203 3.529726 4.616851 14 H 3.722552 3.722601 3.060598 3.964951 3.690878 15 H 2.667966 4.611171 3.964950 3.060600 2.468396 16 H 3.379855 5.059630 3.529709 2.469200 3.711566 11 12 13 14 15 11 H 0.000000 12 H 3.214014 0.000000 13 H 5.059647 3.711571 0.000000 14 H 4.611169 2.468397 1.801639 0.000000 15 H 3.722605 3.690894 3.350994 2.823606 0.000000 16 H 4.264395 4.616853 2.827329 3.350994 1.801637 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 1.193387 1.205546 -0.202154 2 6 0 1.263348 -0.001235 0.463060 3 6 0 1.210331 -1.204461 -0.200415 4 6 0 -1.210306 -1.204482 -0.200409 5 6 0 -1.263347 -0.001256 0.463061 6 6 0 -1.193414 1.205524 -0.202159 7 1 0 1.311262 2.134986 0.320726 8 1 0 1.125082 -0.001424 1.529922 9 1 0 -1.125080 -0.001438 1.529923 10 1 0 -1.333352 1.231406 -1.266556 11 1 0 -1.311312 2.134966 0.320713 12 1 0 1.333330 1.231442 -1.266550 13 1 0 1.413689 -2.128163 0.309000 14 1 0 1.411812 -1.235685 -1.256051 15 1 0 -1.411793 -1.235721 -1.256044 16 1 0 -1.413640 -2.128186 0.309012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4817198 3.5118891 2.3030597 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9766305581 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) = -231.577115264 A.U. after 12 cycles Convg = 0.9845D-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 -0.006122632 -0.001362261 0.016756409 2 6 0.016146364 -0.002527874 -0.025514798 3 6 -0.002002155 0.002635017 0.004905959 4 6 0.004334010 0.003859793 0.001158134 5 6 -0.028185038 -0.011100052 0.000713892 6 6 0.017374442 0.003180504 0.002854821 7 1 -0.001172469 -0.000818001 0.001216192 8 1 0.006482434 0.000960582 -0.004482034 9 1 -0.006952312 -0.001637188 0.003466609 10 1 -0.000078291 0.000826831 -0.000460872 11 1 0.001783151 -0.000246606 -0.000532368 12 1 -0.000588868 0.000727667 -0.000158421 13 1 -0.006018865 0.001038023 0.005148604 14 1 -0.005161409 -0.000350756 0.001203365 15 1 0.003402706 0.001305548 -0.003864136 16 1 0.006758931 0.003508773 -0.002411356 ------------------------------------------------------------------- Cartesian Forces: Max 0.028185038 RMS 0.007726416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012707552 RMS 0.004902945 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 --- -0.22377 0.00623 0.01568 0.01748 0.02011 Eigenvalues --- 0.02400 0.03709 0.04718 0.05620 0.05843 Eigenvalues --- 0.05868 0.06158 0.06664 0.07261 0.07475 Eigenvalues --- 0.07647 0.07797 0.07850 0.07914 0.08590 Eigenvalues --- 0.08973 0.09458 0.13334 0.15462 0.15512 Eigenvalues --- 0.16138 0.17843 0.32002 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36054 0.36057 0.36057 Eigenvalues --- 0.36060 0.36367 0.38626 0.39345 0.41099 Eigenvalues --- 0.41454 0.489981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58369 -0.54678 0.17973 0.17973 -0.17725 R5 D35 D17 D36 D20 1 -0.17725 -0.14191 0.14190 -0.13442 0.13442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06558 0.17973 -0.00306 -0.22377 2 R2 -0.57347 -0.54678 0.00000 0.00623 3 R3 0.00411 -0.00143 -0.02456 0.01568 4 R4 0.00340 -0.00142 0.00000 0.01748 5 R5 -0.06627 -0.17725 0.00000 0.02011 6 R6 -0.00001 0.01960 0.01446 0.02400 7 R7 0.57375 0.58369 0.00000 0.03709 8 R8 -0.00423 -0.00239 0.00000 0.04718 9 R9 -0.00350 0.00095 -0.00514 0.05620 10 R10 -0.06627 -0.17725 0.00000 0.05843 11 R11 -0.00350 0.00095 0.01271 0.05868 12 R12 -0.00423 -0.00239 0.00000 0.06158 13 R13 0.06558 0.17973 0.00148 0.06664 14 R14 -0.00001 0.01960 -0.00224 0.07261 15 R15 0.00340 -0.00142 0.00000 0.07475 16 R16 0.00411 -0.00143 0.00000 0.07647 17 A1 0.11026 0.10433 0.00337 0.07797 18 A2 -0.02419 -0.01753 0.00000 0.07850 19 A3 -0.01504 -0.02309 -0.00052 0.07914 20 A4 0.04003 -0.00209 -0.00132 0.08590 21 A5 0.00920 0.03122 -0.00107 0.08973 22 A6 -0.01410 -0.00405 0.00000 0.09458 23 A7 -0.00032 -0.04369 0.00000 0.13334 24 A8 -0.01274 0.02190 0.00000 0.15462 25 A9 0.01278 0.01941 0.00184 0.15512 26 A10 -0.10807 -0.10692 -0.01179 0.16138 27 A11 0.03346 0.02922 0.00000 0.17843 28 A12 0.02216 0.02745 0.01438 0.32002 29 A13 -0.04128 -0.02372 -0.00046 0.36029 30 A14 -0.01165 0.00086 0.00000 0.36030 31 A15 0.02032 0.00531 -0.00002 0.36030 32 A16 -0.10806 -0.10691 -0.00021 0.36033 33 A17 -0.01166 0.00086 -0.00074 0.36054 34 A18 -0.04127 -0.02372 -0.00003 0.36057 35 A19 0.02216 0.02745 -0.00002 0.36057 36 A20 0.03346 0.02921 -0.00127 0.36060 37 A21 0.02033 0.00532 0.00000 0.36367 38 A22 -0.00031 -0.04369 -0.00712 0.38626 39 A23 0.01278 0.01940 0.00000 0.39345 40 A24 -0.01274 0.02190 -0.00378 0.41099 41 A25 0.11027 0.10434 0.00000 0.41454 42 A26 0.00919 0.03122 -0.02583 0.48998 43 A27 0.04003 -0.00209 0.000001000.00000 44 A28 -0.01504 -0.02309 0.000001000.00000 45 A29 -0.02419 -0.01753 0.000001000.00000 46 A30 -0.01409 -0.00404 0.000001000.00000 47 D1 0.05831 0.06500 0.000001000.00000 48 D2 0.05778 0.07281 0.000001000.00000 49 D3 0.17024 0.12464 0.000001000.00000 50 D4 0.16971 0.13245 0.000001000.00000 51 D5 -0.01444 -0.02857 0.000001000.00000 52 D6 -0.01497 -0.02076 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00598 0.00030 0.000001000.00000 55 D9 -0.00161 -0.00120 0.000001000.00000 56 D10 0.00160 0.00120 0.000001000.00000 57 D11 -0.00438 0.00150 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00598 -0.00030 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00438 -0.00150 0.000001000.00000 62 D16 0.06218 0.05193 0.000001000.00000 63 D17 0.17285 0.14190 0.000001000.00000 64 D18 -0.01130 -0.00538 0.000001000.00000 65 D19 0.05919 0.04444 0.000001000.00000 66 D20 0.16986 0.13442 0.000001000.00000 67 D21 -0.01429 -0.01287 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00542 0.00229 0.000001000.00000 70 D24 -0.00036 0.00079 0.000001000.00000 71 D25 0.00037 -0.00079 0.000001000.00000 72 D26 -0.00505 0.00150 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00542 -0.00229 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00505 -0.00150 0.000001000.00000 77 D31 -0.06220 -0.05194 0.000001000.00000 78 D32 -0.05920 -0.04445 0.000001000.00000 79 D33 0.01129 0.00538 0.000001000.00000 80 D34 0.01429 0.01287 0.000001000.00000 81 D35 -0.17286 -0.14191 0.000001000.00000 82 D36 -0.16985 -0.13442 0.000001000.00000 83 D37 -0.05829 -0.06499 0.000001000.00000 84 D38 0.01445 0.02858 0.000001000.00000 85 D39 -0.17023 -0.12463 0.000001000.00000 86 D40 -0.05778 -0.07281 0.000001000.00000 87 D41 0.01496 0.02076 0.000001000.00000 88 D42 -0.16971 -0.13245 0.000001000.00000 RFO step: Lambda0=4.184858229D-05 Lambda=-2.45912685D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06659659 RMS(Int)= 0.00236490 Iteration 2 RMS(Cart)= 0.00328572 RMS(Int)= 0.00071108 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00071106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00952 0.00000 -0.00291 -0.00290 2.60446 R2 4.51040 0.00226 0.00000 -0.15154 -0.15144 4.35896 R3 2.02752 -0.00082 0.00000 -0.00140 -0.00140 2.02612 R4 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02933 R5 2.59847 -0.00449 0.00000 -0.00280 -0.00281 2.59566 R6 2.03294 -0.00165 0.00000 0.00082 0.00082 2.03376 R7 4.57434 -0.00042 0.00000 -0.16700 -0.16709 4.40725 R8 2.03010 -0.00082 0.00000 -0.00277 -0.00277 2.02733 R9 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R10 2.59847 -0.00449 0.00000 -0.00280 -0.00281 2.59566 R11 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R12 2.03010 -0.00082 0.00000 -0.00277 -0.00277 2.02733 R13 2.60736 -0.00952 0.00000 -0.00291 -0.00290 2.60446 R14 2.03294 -0.00165 0.00000 0.00082 0.00082 2.03376 R15 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02933 R16 2.02752 -0.00082 0.00000 -0.00140 -0.00140 2.02612 A1 1.62152 0.00645 0.00000 0.05899 0.05891 1.68042 A2 2.11430 -0.00080 0.00000 -0.00070 -0.00143 2.11287 A3 2.08559 0.00015 0.00000 -0.00078 0.00003 2.08562 A4 1.68089 0.00276 0.00000 0.00449 0.00430 1.68519 A5 1.70148 -0.00862 0.00000 -0.04962 -0.04968 1.65180 A6 2.03514 0.00036 0.00000 -0.00375 -0.00399 2.03115 A7 2.13029 0.00512 0.00000 -0.00651 -0.00704 2.12324 A8 2.06208 -0.00324 0.00000 -0.00182 -0.00231 2.05978 A9 2.06394 -0.00305 0.00000 -0.00413 -0.00461 2.05933 A10 1.60937 0.00686 0.00000 0.06213 0.06207 1.67144 A11 2.11331 -0.00098 0.00000 -0.00014 0.00018 2.11349 A12 2.08512 -0.00024 0.00000 0.00226 0.00355 2.08867 A13 1.76123 -0.00057 0.00000 -0.03451 -0.03481 1.72643 A14 1.75931 -0.01103 0.00000 -0.08567 -0.08591 1.67340 A15 1.98793 0.00313 0.00000 0.02253 0.01967 2.00759 A16 1.60937 0.00686 0.00000 0.06213 0.06207 1.67144 A17 1.75931 -0.01103 0.00000 -0.08567 -0.08591 1.67340 A18 1.76123 -0.00057 0.00000 -0.03451 -0.03480 1.72643 A19 2.08512 -0.00024 0.00000 0.00226 0.00355 2.08867 A20 2.11331 -0.00098 0.00000 -0.00014 0.00018 2.11349 A21 1.98793 0.00313 0.00000 0.02253 0.01967 2.00759 A22 2.13029 0.00512 0.00000 -0.00651 -0.00704 2.12324 A23 2.06394 -0.00305 0.00000 -0.00413 -0.00461 2.05933 A24 2.06209 -0.00324 0.00000 -0.00182 -0.00230 2.05978 A25 1.62151 0.00645 0.00000 0.05900 0.05891 1.68042 A26 1.70148 -0.00862 0.00000 -0.04962 -0.04968 1.65180 A27 1.68090 0.00276 0.00000 0.00448 0.00429 1.68519 A28 2.08559 0.00015 0.00000 -0.00078 0.00003 2.08562 A29 2.11431 -0.00080 0.00000 -0.00070 -0.00143 2.11288 A30 2.03514 0.00036 0.00000 -0.00375 -0.00399 2.03115 D1 1.49337 -0.01271 0.00000 -0.11021 -0.11027 1.38310 D2 -1.39681 -0.00687 0.00000 -0.05240 -0.05242 -1.44923 D3 -3.05913 -0.00557 0.00000 -0.06844 -0.06846 -3.12759 D4 0.33388 0.00026 0.00000 -0.01063 -0.01061 0.32327 D5 -0.25702 -0.00650 0.00000 -0.08702 -0.08711 -0.34413 D6 3.13599 -0.00066 0.00000 -0.02922 -0.02926 3.10673 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09890 -0.00015 0.00000 -0.00321 -0.00234 -2.10124 D9 2.12537 0.00058 0.00000 0.00939 0.01005 2.13542 D10 -2.12535 -0.00058 0.00000 -0.00939 -0.01005 -2.13541 D11 2.05893 -0.00073 0.00000 -0.01260 -0.01240 2.04653 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.09891 0.00015 0.00000 0.00320 0.00234 2.10125 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.05891 0.00073 0.00000 0.01259 0.01239 -2.04652 D16 -1.48667 0.01243 0.00000 0.10847 0.10849 -1.37818 D17 2.97877 0.00897 0.00000 0.11010 0.11016 3.08893 D18 0.32363 0.00362 0.00000 0.04602 0.04593 0.36956 D19 1.40325 0.00656 0.00000 0.05092 0.05097 1.45422 D20 -0.41450 0.00310 0.00000 0.05255 0.05264 -0.36186 D21 -3.06964 -0.00225 0.00000 -0.01153 -0.01158 -3.08123 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10431 -0.00031 0.00000 0.00401 0.00235 2.10666 D24 -2.13367 -0.00062 0.00000 -0.00976 -0.00906 -2.14273 D25 2.13368 0.00062 0.00000 0.00975 0.00906 2.14274 D26 -2.04520 0.00031 0.00000 0.01377 0.01141 -2.03379 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.10429 0.00031 0.00000 -0.00402 -0.00236 -2.10665 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.04522 -0.00031 0.00000 -0.01377 -0.01141 2.03380 D31 1.48667 -0.01243 0.00000 -0.10847 -0.10849 1.37817 D32 -1.40325 -0.00656 0.00000 -0.05092 -0.05098 -1.45423 D33 -0.32363 -0.00362 0.00000 -0.04602 -0.04593 -0.36956 D34 3.06963 0.00225 0.00000 0.01153 0.01159 3.08122 D35 -2.97877 -0.00897 0.00000 -0.11010 -0.11016 -3.08893 D36 0.41450 -0.00310 0.00000 -0.05255 -0.05264 0.36185 D37 -1.49337 0.01271 0.00000 0.11021 0.11027 -1.38310 D38 0.25701 0.00650 0.00000 0.08703 0.08711 0.34413 D39 3.05913 0.00557 0.00000 0.06844 0.06846 3.12759 D40 1.39681 0.00687 0.00000 0.05240 0.05242 1.44922 D41 -3.13600 0.00066 0.00000 0.02922 0.02926 -3.10673 D42 -0.33388 -0.00026 0.00000 0.01063 0.01061 -0.32327 Item Value Threshold Converged? Maximum Force 0.012708 0.000450 NO RMS Force 0.004903 0.000300 NO Maximum Displacement 0.218356 0.001800 NO RMS Displacement 0.066649 0.001200 NO Predicted change in Energy=-1.332727D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310154 1.018129 -1.340973 2 6 0 1.161618 0.634146 -0.327534 3 6 0 1.413202 -0.689442 -0.060143 4 6 0 -0.566776 -1.072304 1.111324 5 6 0 -1.052689 0.205972 0.982568 6 6 0 -1.648131 0.639456 -0.182349 7 1 0 0.130466 2.054339 -1.549653 8 1 0 1.401605 1.357455 0.432383 9 1 0 -0.712149 0.948726 1.682991 10 1 0 -2.025728 -0.081333 -0.883132 11 1 0 -2.035614 1.635483 -0.268094 12 1 0 0.080099 0.325878 -2.129056 13 1 0 2.114084 -0.977793 0.699171 14 1 0 1.236321 -1.428493 -0.819741 15 1 0 -0.930519 -1.847494 0.462290 16 1 0 -0.148241 -1.415245 2.037693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378220 0.000000 3 C 2.402715 1.373564 0.000000 4 C 3.339562 2.823054 2.332216 0.000000 5 C 2.813500 2.608228 2.823053 1.373564 0.000000 6 C 2.306661 2.813502 3.339560 2.402715 1.378221 7 H 1.072178 2.138643 3.375260 4.164473 3.350890 8 H 2.109786 1.076217 2.105351 3.199878 2.766257 9 H 3.192848 2.766256 3.199880 2.105350 1.076217 10 H 2.621980 3.313574 3.587945 2.662408 2.123720 11 H 2.652324 3.350895 4.164475 3.375261 2.138644 12 H 1.073877 2.123722 2.662412 3.587955 3.313577 13 H 3.376397 2.135337 1.072819 2.714004 3.392648 14 H 2.667476 2.121870 1.074464 2.665903 3.340563 15 H 3.605942 3.340568 2.665905 1.074464 2.121871 16 H 4.188892 3.392644 2.714003 1.072819 2.135335 6 7 8 9 10 6 C 0.000000 7 H 2.652324 0.000000 8 H 3.192853 2.455587 0.000000 9 H 2.109787 3.518859 2.489787 0.000000 10 H 1.073877 3.107172 3.943007 3.061290 0.000000 11 H 1.072178 2.551418 3.518869 2.455591 1.823685 12 H 2.621980 1.823684 3.061291 3.943006 2.480454 13 H 4.188894 4.264478 2.456051 3.559069 4.521655 14 H 3.605932 3.726366 3.058863 3.963758 3.529847 15 H 2.667479 4.516403 3.963760 3.058863 2.475675 16 H 3.376396 4.998474 3.559061 2.456047 3.719609 11 12 13 14 15 11 H 0.000000 12 H 3.107166 0.000000 13 H 4.998480 3.719613 0.000000 14 H 4.516394 2.475676 1.811269 0.000000 15 H 3.726368 3.529867 3.175233 2.552324 0.000000 16 H 4.264477 4.521664 2.664793 3.175235 1.811268 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 1.153333 1.202020 -0.198522 2 6 0 1.304115 -0.000756 0.457287 3 6 0 1.166104 -1.200661 -0.196824 4 6 0 -1.166112 -1.200655 -0.196819 5 6 0 -1.304114 -0.000748 0.457288 6 6 0 -1.153327 1.202025 -0.198527 7 1 0 1.275713 2.133201 0.318672 8 1 0 1.244895 -0.001535 1.531874 9 1 0 -1.244892 -0.001525 1.531874 10 1 0 -1.240222 1.235473 -1.268360 11 1 0 -1.275705 2.133210 0.318661 12 1 0 1.240232 1.235477 -1.268355 13 1 0 1.332392 -2.130893 0.311070 14 1 0 1.276155 -1.239936 -1.264915 15 1 0 -1.276169 -1.239938 -1.264909 16 1 0 -1.332401 -2.130884 0.311081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018608 3.6040006 2.3449603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2161482880 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) = -231.590433863 A.U. after 13 cycles Convg = 0.2766D-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 -0.008552519 -0.000070380 0.012541292 2 6 0.009649851 -0.003343727 -0.016359156 3 6 -0.004626616 0.000659891 0.006579675 4 6 0.007470698 0.002998802 -0.000577151 5 6 -0.017280926 -0.008550936 -0.000425715 6 6 0.014491767 0.004385332 -0.001092790 7 1 0.000488081 -0.000014751 -0.000126317 8 1 0.004991878 0.000682551 -0.003737550 9 1 -0.005581820 -0.001361946 0.002518301 10 1 -0.000946406 0.000640065 0.000085044 11 1 -0.000319022 -0.000170828 0.000351327 12 1 0.000312000 0.000883122 -0.000659315 13 1 -0.002174447 0.000839771 0.002286341 14 1 -0.001808067 0.000030899 0.000492567 15 1 0.001209706 0.000614581 -0.001293205 16 1 0.002675843 0.001777552 -0.000583348 ------------------------------------------------------------------- Cartesian Forces: Max 0.017280926 RMS 0.005487071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008560935 RMS 0.003109556 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22335 0.00613 0.01542 0.01660 0.02039 Eigenvalues --- 0.02430 0.03864 0.04971 0.05485 0.05856 Eigenvalues --- 0.06155 0.06232 0.06684 0.07029 0.07249 Eigenvalues --- 0.07816 0.07946 0.07951 0.07956 0.08894 Eigenvalues --- 0.09022 0.09249 0.14089 0.15229 0.15266 Eigenvalues --- 0.16114 0.18236 0.31808 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36061 0.36367 0.38588 0.39322 0.41084 Eigenvalues --- 0.41441 0.488981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58793 -0.54964 0.17927 0.17927 -0.17679 R5 D35 D17 D36 D20 1 -0.17679 -0.13937 0.13936 -0.13316 0.13316 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06573 0.17927 -0.00137 -0.22335 2 R2 -0.57470 -0.54964 0.00000 0.00613 3 R3 0.00418 -0.00142 -0.01828 0.01542 4 R4 0.00346 -0.00143 0.00000 0.01660 5 R5 -0.06573 -0.17679 0.00000 0.02039 6 R6 0.00000 0.01960 0.00949 0.02430 7 R7 0.57474 0.58793 0.00000 0.03864 8 R8 -0.00418 -0.00236 0.00000 0.04971 9 R9 -0.00346 0.00096 0.00173 0.05485 10 R10 -0.06573 -0.17679 0.00000 0.05856 11 R11 -0.00346 0.00096 -0.00786 0.06155 12 R12 -0.00418 -0.00236 0.00000 0.06232 13 R13 0.06573 0.17927 0.00069 0.06684 14 R14 0.00000 0.01960 -0.00134 0.07029 15 R15 0.00346 -0.00143 0.00000 0.07249 16 R16 0.00418 -0.00142 0.00000 0.07816 17 A1 0.10853 0.10368 -0.00028 0.07946 18 A2 -0.02844 -0.02032 -0.00022 0.07951 19 A3 -0.01455 -0.02260 0.00000 0.07956 20 A4 0.04176 -0.00085 0.00054 0.08894 21 A5 0.01013 0.03073 0.00000 0.09022 22 A6 -0.01356 -0.00417 -0.00084 0.09249 23 A7 -0.00005 -0.04234 0.00000 0.14089 24 A8 -0.01219 0.02105 0.00000 0.15229 25 A9 0.01224 0.01849 0.00108 0.15266 26 A10 -0.10840 -0.10183 -0.00718 0.16114 27 A11 0.03268 0.02717 0.00000 0.18236 28 A12 0.01724 0.02305 0.00997 0.31808 29 A13 -0.04165 -0.02664 -0.00006 0.36029 30 A14 -0.01011 0.00077 0.00000 0.36030 31 A15 0.01617 0.00288 0.00000 0.36030 32 A16 -0.10839 -0.10183 -0.00020 0.36033 33 A17 -0.01012 0.00077 0.00010 0.36055 34 A18 -0.04165 -0.02664 0.00000 0.36057 35 A19 0.01724 0.02305 0.00000 0.36057 36 A20 0.03268 0.02717 -0.00018 0.36061 37 A21 0.01617 0.00288 0.00000 0.36367 38 A22 -0.00005 -0.04234 -0.00572 0.38588 39 A23 0.01224 0.01849 0.00000 0.39322 40 A24 -0.01220 0.02105 -0.00075 0.41084 41 A25 0.10854 0.10369 0.00000 0.41441 42 A26 0.01012 0.03072 -0.01309 0.48898 43 A27 0.04176 -0.00086 0.000001000.00000 44 A28 -0.01455 -0.02260 0.000001000.00000 45 A29 -0.02844 -0.02032 0.000001000.00000 46 A30 -0.01355 -0.00417 0.000001000.00000 47 D1 0.05939 0.06436 0.000001000.00000 48 D2 0.05730 0.07100 0.000001000.00000 49 D3 0.17158 0.12462 0.000001000.00000 50 D4 0.16949 0.13127 0.000001000.00000 51 D5 -0.01355 -0.02813 0.000001000.00000 52 D6 -0.01564 -0.02148 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00418 0.00118 0.000001000.00000 55 D9 0.00160 0.00030 0.000001000.00000 56 D10 -0.00160 -0.00029 0.000001000.00000 57 D11 -0.00578 0.00089 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00418 -0.00118 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00578 -0.00089 0.000001000.00000 62 D16 0.05954 0.04857 0.000001000.00000 63 D17 0.17113 0.13936 0.000001000.00000 64 D18 -0.01345 -0.00660 0.000001000.00000 65 D19 0.05748 0.04236 0.000001000.00000 66 D20 0.16907 0.13316 0.000001000.00000 67 D21 -0.01551 -0.01280 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00369 0.00537 0.000001000.00000 70 D24 0.00263 0.00336 0.000001000.00000 71 D25 -0.00262 -0.00336 0.000001000.00000 72 D26 -0.00631 0.00201 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00369 -0.00537 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00631 -0.00201 0.000001000.00000 77 D31 -0.05956 -0.04858 0.000001000.00000 78 D32 -0.05749 -0.04236 0.000001000.00000 79 D33 0.01344 0.00659 0.000001000.00000 80 D34 0.01552 0.01281 0.000001000.00000 81 D35 -0.17114 -0.13937 0.000001000.00000 82 D36 -0.16907 -0.13316 0.000001000.00000 83 D37 -0.05937 -0.06435 0.000001000.00000 84 D38 0.01356 0.02813 0.000001000.00000 85 D39 -0.17157 -0.12462 0.000001000.00000 86 D40 -0.05729 -0.07100 0.000001000.00000 87 D41 0.01564 0.02148 0.000001000.00000 88 D42 -0.16949 -0.13127 0.000001000.00000 RFO step: Lambda0=8.370146856D-06 Lambda=-1.51281009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.06231079 RMS(Int)= 0.00213391 Iteration 2 RMS(Cart)= 0.00311159 RMS(Int)= 0.00050774 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00050773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60446 -0.00370 0.00000 0.00290 0.00291 2.60737 R2 4.35896 -0.00060 0.00000 -0.16900 -0.16898 4.18998 R3 2.02612 -0.00007 0.00000 0.00039 0.00039 2.02652 R4 2.02933 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R5 2.59566 -0.00137 0.00000 0.00241 0.00241 2.59807 R6 2.03376 -0.00107 0.00000 0.00109 0.00109 2.03485 R7 4.40725 -0.00143 0.00000 -0.17774 -0.17776 4.22949 R8 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R9 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R10 2.59566 -0.00137 0.00000 0.00241 0.00241 2.59807 R11 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R12 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R13 2.60446 -0.00370 0.00000 0.00290 0.00291 2.60736 R14 2.03376 -0.00107 0.00000 0.00109 0.00109 2.03485 R15 2.02933 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R16 2.02612 -0.00007 0.00000 0.00039 0.00039 2.02652 A1 1.68042 0.00417 0.00000 0.05777 0.05705 1.73747 A2 2.11287 -0.00085 0.00000 -0.00441 -0.00594 2.10694 A3 2.08562 0.00017 0.00000 -0.00244 -0.00191 2.08371 A4 1.68519 0.00293 0.00000 0.02365 0.02376 1.70895 A5 1.65180 -0.00539 0.00000 -0.04197 -0.04173 1.61008 A6 2.03115 0.00002 0.00000 -0.00773 -0.00768 2.02347 A7 2.12324 0.00345 0.00000 -0.00361 -0.00410 2.11915 A8 2.05978 -0.00235 0.00000 -0.00448 -0.00463 2.05515 A9 2.05933 -0.00192 0.00000 -0.00294 -0.00313 2.05620 A10 1.67144 0.00423 0.00000 0.05963 0.05893 1.73037 A11 2.11349 -0.00081 0.00000 -0.00319 -0.00345 2.11004 A12 2.08867 -0.00004 0.00000 -0.00051 0.00070 2.08937 A13 1.72643 0.00104 0.00000 -0.00674 -0.00664 1.71978 A14 1.67340 -0.00668 0.00000 -0.06973 -0.06953 1.60387 A15 2.00759 0.00129 0.00000 0.00890 0.00799 2.01559 A16 1.67144 0.00423 0.00000 0.05963 0.05893 1.73037 A17 1.67340 -0.00668 0.00000 -0.06973 -0.06953 1.60387 A18 1.72643 0.00104 0.00000 -0.00673 -0.00664 1.71979 A19 2.08867 -0.00004 0.00000 -0.00051 0.00070 2.08937 A20 2.11349 -0.00081 0.00000 -0.00319 -0.00345 2.11003 A21 2.00759 0.00129 0.00000 0.00890 0.00799 2.01559 A22 2.12324 0.00345 0.00000 -0.00361 -0.00410 2.11915 A23 2.05933 -0.00192 0.00000 -0.00294 -0.00313 2.05620 A24 2.05978 -0.00235 0.00000 -0.00448 -0.00463 2.05515 A25 1.68042 0.00417 0.00000 0.05777 0.05705 1.73747 A26 1.65180 -0.00539 0.00000 -0.04197 -0.04173 1.61008 A27 1.68519 0.00293 0.00000 0.02365 0.02376 1.70895 A28 2.08562 0.00017 0.00000 -0.00244 -0.00191 2.08371 A29 2.11288 -0.00085 0.00000 -0.00441 -0.00594 2.10694 A30 2.03115 0.00002 0.00000 -0.00773 -0.00768 2.02347 D1 1.38310 -0.00856 0.00000 -0.10801 -0.10818 1.27492 D2 -1.44923 -0.00517 0.00000 -0.06683 -0.06688 -1.51611 D3 -3.12759 -0.00262 0.00000 -0.04407 -0.04436 3.11123 D4 0.32327 0.00078 0.00000 -0.00289 -0.00307 0.32020 D5 -0.34413 -0.00477 0.00000 -0.09266 -0.09266 -0.43680 D6 3.10673 -0.00137 0.00000 -0.05148 -0.05137 3.05536 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10124 0.00011 0.00000 0.00067 0.00152 -2.09972 D9 2.13542 0.00058 0.00000 0.01216 0.01341 2.14883 D10 -2.13541 -0.00058 0.00000 -0.01216 -0.01341 -2.14882 D11 2.04653 -0.00047 0.00000 -0.01149 -0.01190 2.03464 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.10125 -0.00011 0.00000 -0.00067 -0.00152 2.09973 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.04652 0.00047 0.00000 0.01149 0.01189 -2.03463 D16 -1.37818 0.00850 0.00000 0.10690 0.10706 -1.27111 D17 3.08893 0.00472 0.00000 0.07719 0.07738 -3.11688 D18 0.36956 0.00321 0.00000 0.06088 0.06090 0.43046 D19 1.45422 0.00503 0.00000 0.06548 0.06549 1.51971 D20 -0.36186 0.00126 0.00000 0.03576 0.03581 -0.32605 D21 -3.08123 -0.00026 0.00000 0.01945 0.01933 -3.06190 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10666 -0.00047 0.00000 -0.00226 -0.00344 2.10322 D24 -2.14273 -0.00046 0.00000 -0.01021 -0.01052 -2.15324 D25 2.14274 0.00046 0.00000 0.01021 0.01051 2.15325 D26 -2.03379 -0.00001 0.00000 0.00795 0.00707 -2.02672 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.10665 0.00047 0.00000 0.00226 0.00344 -2.10321 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.03380 0.00001 0.00000 -0.00795 -0.00708 2.02673 D31 1.37817 -0.00850 0.00000 -0.10691 -0.10706 1.27111 D32 -1.45423 -0.00503 0.00000 -0.06548 -0.06549 -1.51972 D33 -0.36956 -0.00321 0.00000 -0.06088 -0.06090 -0.43046 D34 3.08122 0.00026 0.00000 -0.01945 -0.01932 3.06190 D35 -3.08893 -0.00472 0.00000 -0.07719 -0.07738 3.11687 D36 0.36185 -0.00125 0.00000 -0.03576 -0.03580 0.32605 D37 -1.38310 0.00856 0.00000 0.10801 0.10818 -1.27493 D38 0.34413 0.00477 0.00000 0.09266 0.09266 0.43679 D39 3.12759 0.00262 0.00000 0.04407 0.04436 -3.11124 D40 1.44922 0.00517 0.00000 0.06683 0.06688 1.51610 D41 -3.10673 0.00137 0.00000 0.05148 0.05137 -3.05537 D42 -0.32327 -0.00078 0.00000 0.00289 0.00307 -0.32021 Item Value Threshold Converged? Maximum Force 0.008561 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.206385 0.001800 NO RMS Displacement 0.062164 0.001200 NO Predicted change in Energy=-8.346530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273886 1.014560 -1.314427 2 6 0 1.186366 0.629951 -0.353600 3 6 0 1.374637 -0.693681 -0.033074 4 6 0 -0.525482 -1.061102 1.091144 5 6 0 -1.084676 0.190804 0.990072 6 6 0 -1.608482 0.650566 -0.200717 7 1 0 0.116138 2.051872 -1.536037 8 1 0 1.503701 1.370033 0.361288 9 1 0 -0.821364 0.920442 1.736920 10 1 0 -1.954205 -0.055798 -0.931953 11 1 0 -2.016985 1.639389 -0.273974 12 1 0 -0.000235 0.322046 -2.088030 13 1 0 2.069961 -0.981783 0.731032 14 1 0 1.137668 -1.454633 -0.752991 15 1 0 -0.822748 -1.833718 0.406906 16 1 0 -0.100477 -1.401471 2.015187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379758 0.000000 3 C 2.402416 1.374839 0.000000 4 C 3.276298 2.806665 2.238150 0.000000 5 C 2.799103 2.675058 2.806663 1.374840 0.000000 6 C 2.217239 2.799103 3.276294 2.402416 1.379758 7 H 1.072386 2.136681 3.373541 4.123635 3.359576 8 H 2.108750 1.076795 2.105016 3.249721 2.913012 9 H 3.243323 2.913012 3.249721 2.105016 1.076795 10 H 2.501268 3.266180 3.506575 2.672977 2.123929 11 H 2.592497 3.359578 4.123633 3.373542 2.136682 12 H 1.073862 2.123930 2.672980 3.506584 3.266183 13 H 3.375673 2.134210 1.072537 2.621506 3.375470 14 H 2.675490 2.123058 1.074003 2.514312 3.268722 15 H 3.504038 3.268727 2.514313 1.074003 2.123059 16 H 4.130821 3.375469 2.621507 1.072537 2.134209 6 7 8 9 10 6 C 0.000000 7 H 2.592499 0.000000 8 H 3.243326 2.447463 0.000000 9 H 2.108750 3.587658 2.738689 0.000000 10 H 1.073862 3.015545 3.957597 3.059291 0.000000 11 H 1.072386 2.512600 3.587664 2.447466 1.819489 12 H 2.501267 1.819488 3.059291 3.957597 2.301582 13 H 4.130819 4.261465 2.447121 3.604168 4.451615 14 H 3.504028 3.735273 3.058486 3.959601 3.398300 15 H 2.675491 4.444587 3.959604 3.058487 2.496746 16 H 3.375673 4.958194 3.604164 2.447119 3.732663 11 12 13 14 15 11 H 0.000000 12 H 3.015539 0.000000 13 H 4.958196 3.732666 0.000000 14 H 4.444577 2.496747 1.815236 0.000000 15 H 3.735275 3.398317 3.032922 2.309176 0.000000 16 H 4.261466 4.451624 2.556559 3.032926 1.815236 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 1.108629 1.201874 -0.191979 2 6 0 1.337530 -0.000958 0.444050 3 6 0 1.119065 -1.200520 -0.191172 4 6 0 -1.119085 -1.200505 -0.191168 5 6 0 -1.337529 -0.000937 0.444051 6 6 0 -1.108610 1.201888 -0.191983 7 1 0 1.256316 2.130755 0.323172 8 1 0 1.369346 -0.000912 1.520375 9 1 0 -1.369343 -0.000889 1.520376 10 1 0 -1.150780 1.247501 -1.264047 11 1 0 -1.256284 2.130775 0.323163 12 1 0 1.150802 1.247492 -1.264043 13 1 0 1.278264 -2.130652 0.318579 14 1 0 1.154576 -1.249252 -1.263482 15 1 0 -1.154600 -1.249242 -1.263477 16 1 0 -1.278295 -2.130632 0.318588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186674 3.7133052 2.3845229 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 228.5029030744 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) = -231.598452037 A.U. after 12 cycles Convg = 0.5336D-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 -0.008039674 0.000275725 0.008748654 2 6 0.006073056 -0.003620330 -0.009459908 3 6 -0.004156762 0.001519264 0.005232332 4 6 0.005874289 0.003459198 -0.000702499 5 6 -0.009740283 -0.006678247 -0.000103849 6 6 0.010934098 0.003944682 -0.002477369 7 1 0.001240053 0.000181342 -0.000827142 8 1 0.003456573 -0.000012876 -0.003000653 9 1 -0.004081667 -0.001470441 0.001459301 10 1 -0.002077908 0.000259206 0.000917292 11 1 -0.001303472 -0.000310517 0.000677868 12 1 0.001627494 0.000975589 -0.001274916 13 1 0.000206229 0.000540136 0.000274452 14 1 0.001200868 0.000451873 -0.000644006 15 1 -0.001205390 -0.000013337 0.000779538 16 1 -0.000007504 0.000498735 0.000400905 ------------------------------------------------------------------- Cartesian Forces: Max 0.010934098 RMS 0.003865453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004975937 RMS 0.001814356 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 --- -0.22300 0.00608 0.01561 0.01665 0.02059 Eigenvalues --- 0.02452 0.03985 0.05164 0.05307 0.05967 Eigenvalues --- 0.06279 0.06469 0.06687 0.06748 0.06902 Eigenvalues --- 0.07989 0.08073 0.08114 0.08147 0.08709 Eigenvalues --- 0.09264 0.09545 0.14893 0.15052 0.15068 Eigenvalues --- 0.16190 0.18673 0.31621 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36062 0.36367 0.38554 0.39286 0.41050 Eigenvalues --- 0.41454 0.488661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58403 -0.56021 0.17880 0.17880 -0.17599 R5 D35 D17 D36 D20 1 -0.17599 -0.13990 0.13989 -0.13306 0.13306 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06561 0.17880 0.00159 -0.22300 2 R2 -0.57526 -0.56021 0.00000 0.00608 3 R3 0.00423 -0.00142 0.00000 0.01561 4 R4 0.00350 -0.00143 -0.01046 0.01665 5 R5 -0.06514 -0.17599 0.00000 0.02059 6 R6 0.00000 0.01969 0.00537 0.02452 7 R7 0.57755 0.58403 0.00000 0.03985 8 R8 -0.00413 -0.00239 0.00000 0.05164 9 R9 -0.00342 0.00093 0.00045 0.05307 10 R10 -0.06514 -0.17599 0.00000 0.05967 11 R11 -0.00342 0.00093 0.00000 0.06279 12 R12 -0.00413 -0.00239 -0.00162 0.06469 13 R13 0.06561 0.17880 0.00020 0.06687 14 R14 0.00000 0.01969 0.00108 0.06748 15 R15 0.00350 -0.00143 0.00000 0.06902 16 R16 0.00423 -0.00142 0.00000 0.07989 17 A1 0.10702 0.10531 -0.00009 0.08073 18 A2 -0.03481 -0.02490 0.00000 0.08114 19 A3 -0.01544 -0.02334 0.00009 0.08147 20 A4 0.04360 0.00127 0.00000 0.08709 21 A5 0.01095 0.02851 0.00023 0.09264 22 A6 -0.01425 -0.00574 0.00008 0.09545 23 A7 0.00019 -0.04099 0.00000 0.14893 24 A8 -0.01130 0.02036 0.00000 0.15052 25 A9 0.01148 0.01709 0.00045 0.15068 26 A10 -0.10916 -0.09501 -0.00492 0.16190 27 A11 0.03510 0.02765 0.00000 0.18673 28 A12 0.01448 0.02096 0.00643 0.31621 29 A13 -0.04236 -0.03042 -0.00012 0.36029 30 A14 -0.00823 -0.00205 0.00000 0.36030 31 A15 0.01400 0.00228 -0.00001 0.36030 32 A16 -0.10915 -0.09501 -0.00009 0.36033 33 A17 -0.00824 -0.00206 0.00022 0.36055 34 A18 -0.04236 -0.03042 0.00000 0.36057 35 A19 0.01447 0.02096 0.00001 0.36057 36 A20 0.03510 0.02765 0.00026 0.36062 37 A21 0.01400 0.00228 0.00000 0.36367 38 A22 0.00019 -0.04099 -0.00410 0.38554 39 A23 0.01148 0.01709 0.00000 0.39286 40 A24 -0.01130 0.02037 0.00121 0.41050 41 A25 0.10703 0.10532 0.00000 0.41454 42 A26 0.01094 0.02850 -0.00778 0.48866 43 A27 0.04360 0.00127 0.000001000.00000 44 A28 -0.01545 -0.02334 0.000001000.00000 45 A29 -0.03481 -0.02490 0.000001000.00000 46 A30 -0.01424 -0.00574 0.000001000.00000 47 D1 0.05998 0.05872 0.000001000.00000 48 D2 0.05658 0.06617 0.000001000.00000 49 D3 0.17187 0.12156 0.000001000.00000 50 D4 0.16847 0.12901 0.000001000.00000 51 D5 -0.01245 -0.03135 0.000001000.00000 52 D6 -0.01586 -0.02390 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00196 0.00255 0.000001000.00000 55 D9 0.00564 0.00324 0.000001000.00000 56 D10 -0.00565 -0.00324 0.000001000.00000 57 D11 -0.00761 -0.00069 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00196 -0.00255 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00761 0.00069 0.000001000.00000 62 D16 0.05595 0.04890 0.000001000.00000 63 D17 0.16835 0.13989 0.000001000.00000 64 D18 -0.01543 -0.00524 0.000001000.00000 65 D19 0.05497 0.04207 0.000001000.00000 66 D20 0.16737 0.13306 0.000001000.00000 67 D21 -0.01641 -0.01207 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00145 0.00833 0.000001000.00000 70 D24 0.00660 0.00692 0.000001000.00000 71 D25 -0.00660 -0.00692 0.000001000.00000 72 D26 -0.00805 0.00142 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00145 -0.00834 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00805 -0.00142 0.000001000.00000 77 D31 -0.05597 -0.04891 0.000001000.00000 78 D32 -0.05497 -0.04207 0.000001000.00000 79 D33 0.01542 0.00523 0.000001000.00000 80 D34 0.01641 0.01207 0.000001000.00000 81 D35 -0.16836 -0.13990 0.000001000.00000 82 D36 -0.16737 -0.13306 0.000001000.00000 83 D37 -0.05997 -0.05871 0.000001000.00000 84 D38 0.01246 0.03136 0.000001000.00000 85 D39 -0.17186 -0.12155 0.000001000.00000 86 D40 -0.05657 -0.06617 0.000001000.00000 87 D41 0.01585 0.02390 0.000001000.00000 88 D42 -0.16847 -0.12901 0.000001000.00000 RFO step: Lambda0=1.136703756D-05 Lambda=-6.21956501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05493951 RMS(Int)= 0.00231280 Iteration 2 RMS(Cart)= 0.00324228 RMS(Int)= 0.00066276 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00066274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 -0.00082 0.00000 0.00291 0.00292 2.61028 R2 4.18998 -0.00007 0.00000 -0.15989 -0.15987 4.03011 R3 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 R4 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02914 R5 2.59807 -0.00135 0.00000 0.00652 0.00651 2.60458 R6 2.03485 -0.00098 0.00000 0.00086 0.00086 2.03570 R7 4.22949 0.00197 0.00000 -0.18218 -0.18221 4.04728 R8 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R9 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R10 2.59807 -0.00135 0.00000 0.00652 0.00651 2.60458 R11 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R12 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R13 2.60736 -0.00082 0.00000 0.00291 0.00292 2.61028 R14 2.03485 -0.00098 0.00000 0.00086 0.00086 2.03570 R15 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02914 R16 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 A1 1.73747 0.00238 0.00000 0.05737 0.05648 1.79396 A2 2.10694 -0.00081 0.00000 -0.00999 -0.01256 2.09438 A3 2.08371 -0.00016 0.00000 -0.00786 -0.00839 2.07532 A4 1.70895 0.00233 0.00000 0.03816 0.03838 1.74732 A5 1.61008 -0.00206 0.00000 -0.01604 -0.01554 1.59454 A6 2.02347 -0.00012 0.00000 -0.01445 -0.01503 2.00844 A7 2.11915 0.00185 0.00000 -0.00908 -0.00962 2.10953 A8 2.05515 -0.00123 0.00000 -0.00142 -0.00145 2.05370 A9 2.05620 -0.00109 0.00000 0.00036 0.00032 2.05652 A10 1.73037 0.00202 0.00000 0.06164 0.06071 1.79108 A11 2.11004 -0.00066 0.00000 -0.00817 -0.00979 2.10024 A12 2.08937 -0.00030 0.00000 -0.00916 -0.00883 2.08053 A13 1.71978 0.00180 0.00000 0.02127 0.02146 1.74125 A14 1.60387 -0.00243 0.00000 -0.03488 -0.03431 1.56956 A15 2.01559 0.00037 0.00000 -0.00278 -0.00292 2.01267 A16 1.73037 0.00202 0.00000 0.06164 0.06071 1.79107 A17 1.60387 -0.00243 0.00000 -0.03488 -0.03431 1.56956 A18 1.71979 0.00180 0.00000 0.02127 0.02146 1.74125 A19 2.08937 -0.00030 0.00000 -0.00916 -0.00884 2.08053 A20 2.11003 -0.00066 0.00000 -0.00817 -0.00979 2.10024 A21 2.01559 0.00037 0.00000 -0.00278 -0.00292 2.01267 A22 2.11915 0.00185 0.00000 -0.00908 -0.00962 2.10953 A23 2.05620 -0.00109 0.00000 0.00036 0.00032 2.05652 A24 2.05515 -0.00123 0.00000 -0.00142 -0.00145 2.05370 A25 1.73747 0.00238 0.00000 0.05737 0.05648 1.79396 A26 1.61008 -0.00206 0.00000 -0.01604 -0.01554 1.59454 A27 1.70895 0.00233 0.00000 0.03816 0.03838 1.74732 A28 2.08371 -0.00016 0.00000 -0.00786 -0.00839 2.07532 A29 2.10694 -0.00081 0.00000 -0.00999 -0.01256 2.09438 A30 2.02347 -0.00012 0.00000 -0.01445 -0.01503 2.00844 D1 1.27492 -0.00480 0.00000 -0.11189 -0.11202 1.16290 D2 -1.51611 -0.00304 0.00000 -0.07946 -0.07943 -1.59554 D3 3.11123 -0.00067 0.00000 -0.03109 -0.03173 3.07950 D4 0.32020 0.00108 0.00000 0.00134 0.00085 0.32106 D5 -0.43680 -0.00375 0.00000 -0.12510 -0.12482 -0.56162 D6 3.05536 -0.00200 0.00000 -0.09266 -0.09224 2.96312 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09972 0.00027 0.00000 0.00328 0.00393 -2.09579 D9 2.14883 0.00049 0.00000 0.01645 0.01789 2.16673 D10 -2.14882 -0.00049 0.00000 -0.01645 -0.01790 -2.16672 D11 2.03464 -0.00022 0.00000 -0.01316 -0.01397 2.02067 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09973 -0.00027 0.00000 -0.00329 -0.00394 2.09580 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03463 0.00022 0.00000 0.01316 0.01396 -2.02067 D16 -1.27111 0.00498 0.00000 0.10952 0.10971 -1.16140 D17 -3.11688 0.00167 0.00000 0.04534 0.04580 -3.07108 D18 0.43046 0.00325 0.00000 0.10312 0.10297 0.53343 D19 1.51971 0.00320 0.00000 0.07672 0.07673 1.59644 D20 -0.32605 -0.00011 0.00000 0.01254 0.01282 -0.31323 D21 -3.06190 0.00147 0.00000 0.07032 0.06999 -2.99191 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10322 -0.00054 0.00000 -0.00834 -0.00910 2.09411 D24 -2.15324 -0.00041 0.00000 -0.01522 -0.01642 -2.16967 D25 2.15325 0.00041 0.00000 0.01521 0.01642 2.16967 D26 -2.02672 -0.00013 0.00000 0.00687 0.00731 -2.01940 D27 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10321 0.00054 0.00000 0.00834 0.00910 -2.09411 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02673 0.00013 0.00000 -0.00687 -0.00732 2.01941 D31 1.27111 -0.00498 0.00000 -0.10951 -0.10971 1.16140 D32 -1.51972 -0.00320 0.00000 -0.07671 -0.07673 -1.59645 D33 -0.43046 -0.00325 0.00000 -0.10311 -0.10297 -0.53343 D34 3.06190 -0.00147 0.00000 -0.07031 -0.06999 2.99191 D35 3.11687 -0.00167 0.00000 -0.04534 -0.04579 3.07108 D36 0.32605 0.00011 0.00000 -0.01254 -0.01282 0.31323 D37 -1.27493 0.00480 0.00000 0.11189 0.11202 -1.16291 D38 0.43679 0.00375 0.00000 0.12510 0.12483 0.56162 D39 -3.11124 0.00067 0.00000 0.03109 0.03173 -3.07951 D40 1.51610 0.00304 0.00000 0.07946 0.07944 1.59554 D41 -3.05537 0.00200 0.00000 0.09266 0.09224 -2.96312 D42 -0.32021 -0.00108 0.00000 -0.00134 -0.00085 -0.32106 Item Value Threshold Converged? Maximum Force 0.004976 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.232741 0.001800 NO RMS Displacement 0.054684 0.001200 NO Predicted change in Energy=-3.848070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241057 1.011870 -1.286583 2 6 0 1.210872 0.623036 -0.383111 3 6 0 1.335692 -0.696110 -0.003711 4 6 0 -0.482568 -1.047704 1.072073 5 6 0 -1.118736 0.172564 0.995212 6 6 0 -1.569491 0.661765 -0.215365 7 1 0 0.118886 2.050126 -1.528931 8 1 0 1.612145 1.375702 0.274869 9 1 0 -0.944525 0.881325 1.787533 10 1 0 -1.907236 -0.031915 -0.962179 11 1 0 -2.011649 1.638145 -0.268395 12 1 0 -0.053408 0.326562 -2.059006 13 1 0 2.048596 -0.979045 0.746443 14 1 0 1.071373 -1.468649 -0.700303 15 1 0 -0.744636 -1.819809 0.374151 16 1 0 -0.078666 -1.390386 2.005050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381302 0.000000 3 C 2.400247 1.378286 0.000000 4 C 3.213835 2.788668 2.141729 0.000000 5 C 2.785688 2.744044 2.788667 1.378286 0.000000 6 C 2.132642 2.785689 3.213832 2.400246 1.381302 7 H 1.073142 2.131179 3.368787 4.089440 3.380569 8 H 2.109594 1.077248 2.108659 3.300947 3.069877 9 H 3.297397 3.069876 3.300946 2.108658 1.077248 10 H 2.410371 3.238346 3.446216 2.683224 2.120124 11 H 2.550218 3.380570 4.089438 3.368787 2.131179 12 H 1.073776 2.120124 2.683225 3.446221 3.238347 13 H 3.371073 2.131745 1.072854 2.552947 3.379361 14 H 2.680695 2.120193 1.073276 2.394420 3.219461 15 H 3.427540 3.219465 2.394420 1.073276 2.120193 16 H 4.087530 3.379362 2.552949 1.072854 2.131744 6 7 8 9 10 6 C 0.000000 7 H 2.550219 0.000000 8 H 3.297400 2.436876 0.000000 9 H 2.109595 3.673672 3.011498 0.000000 10 H 1.073776 2.959945 3.987194 3.053152 0.000000 11 H 1.073142 2.509554 3.673676 2.436877 1.811447 12 H 2.410370 1.811447 3.053152 3.987193 2.183624 13 H 4.087528 4.251703 2.440841 3.674726 4.411922 14 H 3.427535 3.738400 3.055116 3.971844 3.317363 15 H 2.680695 4.398157 3.971847 3.055115 2.516741 16 H 3.371072 4.936109 3.674726 2.440839 3.740797 11 12 13 14 15 11 H 0.000000 12 H 2.959940 0.000000 13 H 4.936109 3.740798 0.000000 14 H 4.398152 2.516741 1.813216 0.000000 15 H 3.738400 3.317372 2.940686 2.139078 0.000000 16 H 4.251703 4.411927 2.505701 2.940689 1.813216 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 1.066329 1.200423 -0.183070 2 6 0 1.372022 -0.000880 0.426370 3 6 0 1.070856 -1.199819 -0.183152 4 6 0 -1.070872 -1.199807 -0.183150 5 6 0 -1.372021 -0.000864 0.426370 6 6 0 -1.066314 1.200435 -0.183072 7 1 0 1.254790 2.124816 0.328413 8 1 0 1.505750 0.000247 1.495285 9 1 0 -1.505748 0.000267 1.495286 10 1 0 -1.091804 1.259993 -1.254892 11 1 0 -1.254764 2.124831 0.328408 12 1 0 1.091820 1.259984 -1.254890 13 1 0 1.252837 -2.126886 0.325223 14 1 0 1.069530 -1.256658 -1.254921 15 1 0 -1.069548 -1.256649 -1.254918 16 1 0 -1.252864 -2.126870 0.325228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534807 3.8039169 2.4141421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6675053540 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) = -231.602072664 A.U. after 13 cycles Convg = 0.5729D-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 -0.003825965 0.001648907 0.002074869 2 6 0.002334963 -0.002577136 -0.002229710 3 6 0.000291339 0.001733986 0.002001104 4 6 0.001094700 0.001889393 0.001525703 5 6 -0.002214308 -0.003456814 0.000461873 6 6 0.002999150 0.002968839 -0.001963290 7 1 0.000728509 0.000303291 -0.000739266 8 1 0.001287830 -0.000713602 -0.001611380 9 1 -0.001744030 -0.001299744 0.000182351 10 1 -0.001912507 -0.000121822 0.000797738 11 1 -0.001036703 -0.000038054 0.000305198 12 1 0.001558688 0.000549378 -0.001256006 13 1 0.001146012 0.000003629 -0.000502804 14 1 0.002963138 0.000305290 -0.001573320 15 1 -0.002735131 -0.000796575 0.001798080 16 1 -0.000935684 -0.000398967 0.000728859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825965 RMS 0.001695355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005886473 RMS 0.001167714 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 --- -0.22255 0.00603 0.01452 0.01630 0.02076 Eigenvalues --- 0.02514 0.04119 0.05034 0.05247 0.06236 Eigenvalues --- 0.06268 0.06391 0.06540 0.06602 0.07011 Eigenvalues --- 0.07923 0.08193 0.08284 0.08321 0.08692 Eigenvalues --- 0.09744 0.09945 0.14887 0.14893 0.15760 Eigenvalues --- 0.16309 0.19103 0.31355 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36063 0.36367 0.38500 0.39289 0.40994 Eigenvalues --- 0.41498 0.487591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.57696 -0.57369 0.17820 0.17820 -0.17482 R5 D35 D17 D36 D20 1 -0.17482 -0.13955 0.13955 -0.13176 0.13176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06506 0.17820 0.00320 -0.22255 2 R2 -0.57686 -0.57369 0.00000 0.00603 3 R3 0.00422 -0.00138 0.00000 0.01452 4 R4 0.00349 -0.00144 0.00293 0.01630 5 R5 -0.06471 -0.17482 0.00000 0.02076 6 R6 0.00000 0.01982 0.00100 0.02514 7 R7 0.57965 0.57696 0.00000 0.04119 8 R8 -0.00415 -0.00239 -0.00033 0.05034 9 R9 -0.00343 0.00086 0.00000 0.05247 10 R10 -0.06471 -0.17482 -0.00093 0.06236 11 R11 -0.00342 0.00086 0.00000 0.06268 12 R12 -0.00415 -0.00239 0.00000 0.06391 13 R13 0.06506 0.17820 -0.00069 0.06540 14 R14 0.00000 0.01982 0.00000 0.06602 15 R15 0.00350 -0.00144 0.00402 0.07011 16 R16 0.00422 -0.00138 0.00000 0.07923 17 A1 0.10704 0.10791 -0.00060 0.08193 18 A2 -0.04336 -0.03194 0.00000 0.08284 19 A3 -0.01920 -0.02689 -0.00239 0.08321 20 A4 0.04507 0.00475 0.00000 0.08692 21 A5 0.01087 0.02704 0.00085 0.09744 22 A6 -0.01715 -0.00962 0.00204 0.09945 23 A7 0.00019 -0.03975 -0.00011 0.14887 24 A8 -0.01026 0.01983 0.00000 0.14893 25 A9 0.01043 0.01560 0.00000 0.15760 26 A10 -0.10907 -0.08774 -0.00089 0.16309 27 A11 0.04185 0.03102 0.00000 0.19103 28 A12 0.01626 0.02209 0.00574 0.31355 29 A13 -0.04392 -0.03281 0.00031 0.36029 30 A14 -0.00851 -0.00492 0.00000 0.36030 31 A15 0.01525 0.00394 0.00002 0.36030 32 A16 -0.10907 -0.08773 0.00011 0.36033 33 A17 -0.00852 -0.00492 0.00031 0.36055 34 A18 -0.04392 -0.03280 0.00001 0.36057 35 A19 0.01625 0.02209 0.00001 0.36057 36 A20 0.04185 0.03101 0.00063 0.36063 37 A21 0.01526 0.00394 0.00000 0.36367 38 A22 0.00019 -0.03976 -0.00427 0.38500 39 A23 0.01043 0.01560 0.00000 0.39289 40 A24 -0.01026 0.01984 0.00334 0.40994 41 A25 0.10705 0.10792 0.00000 0.41498 42 A26 0.01086 0.02703 -0.00280 0.48759 43 A27 0.04507 0.00475 0.000001000.00000 44 A28 -0.01921 -0.02689 0.000001000.00000 45 A29 -0.04336 -0.03194 0.000001000.00000 46 A30 -0.01715 -0.00962 0.000001000.00000 47 D1 0.05823 0.05068 0.000001000.00000 48 D2 0.05498 0.05932 0.000001000.00000 49 D3 0.16904 0.11726 0.000001000.00000 50 D4 0.16579 0.12590 0.000001000.00000 51 D5 -0.01217 -0.03698 0.000001000.00000 52 D6 -0.01542 -0.02833 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00008 0.00330 0.000001000.00000 55 D9 0.01010 0.00693 0.000001000.00000 56 D10 -0.01011 -0.00693 0.000001000.00000 57 D11 -0.01018 -0.00363 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00008 -0.00330 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01018 0.00363 0.000001000.00000 62 D16 0.05428 0.05124 0.000001000.00000 63 D17 0.16649 0.13955 0.000001000.00000 64 D18 -0.01548 0.00007 0.000001000.00000 65 D19 0.05314 0.04346 0.000001000.00000 66 D20 0.16534 0.13176 0.000001000.00000 67 D21 -0.01662 -0.00771 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00066 0.01034 0.000001000.00000 70 D24 0.01099 0.01074 0.000001000.00000 71 D25 -0.01098 -0.01074 0.000001000.00000 72 D26 -0.01033 -0.00040 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00065 -0.01034 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01033 0.00040 0.000001000.00000 77 D31 -0.05430 -0.05125 0.000001000.00000 78 D32 -0.05314 -0.04346 0.000001000.00000 79 D33 0.01547 -0.00008 0.000001000.00000 80 D34 0.01662 0.00771 0.000001000.00000 81 D35 -0.16649 -0.13955 0.000001000.00000 82 D36 -0.16534 -0.13176 0.000001000.00000 83 D37 -0.05821 -0.05067 0.000001000.00000 84 D38 0.01218 0.03698 0.000001000.00000 85 D39 -0.16903 -0.11725 0.000001000.00000 86 D40 -0.05498 -0.05932 0.000001000.00000 87 D41 0.01541 0.02833 0.000001000.00000 88 D42 -0.16579 -0.12590 0.000001000.00000 RFO step: Lambda0=4.612580939D-05 Lambda=-1.10338474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499561 RMS(Int)= 0.00028348 Iteration 2 RMS(Cart)= 0.00024396 RMS(Int)= 0.00019798 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00212 0.00000 0.00351 0.00351 2.61380 R2 4.03011 0.00175 0.00000 -0.01711 -0.01709 4.01302 R3 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 R4 2.02914 0.00013 0.00000 0.00064 0.00064 2.02979 R5 2.60458 -0.00029 0.00000 0.00805 0.00804 2.61263 R6 2.03570 -0.00100 0.00000 -0.00052 -0.00052 2.03518 R7 4.04728 0.00589 0.00000 -0.03321 -0.03323 4.01406 R8 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R9 2.02820 0.00007 0.00000 0.00016 0.00016 2.02836 R10 2.60458 -0.00029 0.00000 0.00805 0.00804 2.61263 R11 2.02820 0.00007 0.00000 0.00016 0.00016 2.02836 R12 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R13 2.61028 0.00212 0.00000 0.00351 0.00351 2.61380 R14 2.03570 -0.00100 0.00000 -0.00052 -0.00052 2.03518 R15 2.02914 0.00013 0.00000 0.00064 0.00064 2.02979 R16 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 A1 1.79396 0.00024 0.00000 0.00882 0.00875 1.80270 A2 2.09438 -0.00030 0.00000 -0.00472 -0.00491 2.08947 A3 2.07532 -0.00033 0.00000 -0.00436 -0.00461 2.07071 A4 1.74732 0.00093 0.00000 0.01107 0.01114 1.75846 A5 1.59454 0.00063 0.00000 0.01718 0.01720 1.61174 A6 2.00844 -0.00023 0.00000 -0.00876 -0.00904 1.99939 A7 2.10953 0.00238 0.00000 0.00353 0.00346 2.11299 A8 2.05370 -0.00110 0.00000 -0.00086 -0.00083 2.05287 A9 2.05652 -0.00130 0.00000 -0.00166 -0.00164 2.05488 A10 1.79108 -0.00036 0.00000 0.01161 0.01153 1.80261 A11 2.10024 -0.00027 0.00000 -0.00689 -0.00740 2.09285 A12 2.08053 -0.00059 0.00000 -0.00979 -0.01041 2.07013 A13 1.74125 0.00147 0.00000 0.01919 0.01931 1.76056 A14 1.56956 0.00140 0.00000 0.02904 0.02914 1.59870 A15 2.01267 -0.00024 0.00000 -0.00993 -0.01075 2.00192 A16 1.79107 -0.00036 0.00000 0.01161 0.01153 1.80260 A17 1.56956 0.00140 0.00000 0.02904 0.02914 1.59870 A18 1.74125 0.00147 0.00000 0.01919 0.01931 1.76056 A19 2.08053 -0.00059 0.00000 -0.00979 -0.01041 2.07013 A20 2.10024 -0.00027 0.00000 -0.00689 -0.00740 2.09285 A21 2.01267 -0.00024 0.00000 -0.00993 -0.01075 2.00192 A22 2.10953 0.00238 0.00000 0.00353 0.00346 2.11299 A23 2.05652 -0.00130 0.00000 -0.00166 -0.00164 2.05488 A24 2.05370 -0.00110 0.00000 -0.00086 -0.00083 2.05287 A25 1.79396 0.00024 0.00000 0.00882 0.00875 1.80270 A26 1.59454 0.00063 0.00000 0.01718 0.01720 1.61174 A27 1.74732 0.00093 0.00000 0.01107 0.01114 1.75846 A28 2.07532 -0.00033 0.00000 -0.00436 -0.00461 2.07071 A29 2.09438 -0.00030 0.00000 -0.00472 -0.00491 2.08947 A30 2.00844 -0.00023 0.00000 -0.00876 -0.00904 1.99939 D1 1.16290 -0.00092 0.00000 -0.02313 -0.02318 1.13972 D2 -1.59554 -0.00057 0.00000 -0.02566 -0.02567 -1.62122 D3 3.07950 0.00026 0.00000 -0.00541 -0.00551 3.07400 D4 0.32106 0.00061 0.00000 -0.00793 -0.00800 0.31306 D5 -0.56162 -0.00171 0.00000 -0.04736 -0.04730 -0.60892 D6 2.96312 -0.00136 0.00000 -0.04988 -0.04979 2.91333 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09579 0.00013 0.00000 -0.00162 -0.00164 -2.09743 D9 2.16673 0.00013 0.00000 0.00249 0.00246 2.16919 D10 -2.16672 -0.00013 0.00000 -0.00249 -0.00247 -2.16919 D11 2.02067 0.00000 0.00000 -0.00411 -0.00410 2.01657 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09580 -0.00013 0.00000 0.00161 0.00163 2.09743 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02067 0.00000 0.00000 0.00410 0.00410 -2.01657 D16 -1.16140 0.00123 0.00000 0.02166 0.02173 -1.13967 D17 -3.07108 -0.00022 0.00000 -0.00721 -0.00700 -3.07808 D18 0.53343 0.00250 0.00000 0.05999 0.05980 0.59323 D19 1.59644 0.00093 0.00000 0.02436 0.02440 1.62085 D20 -0.31323 -0.00052 0.00000 -0.00451 -0.00433 -0.31757 D21 -2.99191 0.00220 0.00000 0.06269 0.06247 -2.92943 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09411 -0.00029 0.00000 -0.00114 -0.00113 2.09298 D24 -2.16967 -0.00015 0.00000 -0.00416 -0.00407 -2.17374 D25 2.16967 0.00015 0.00000 0.00416 0.00407 2.17374 D26 -2.01940 -0.00014 0.00000 0.00302 0.00294 -2.01647 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09411 0.00029 0.00000 0.00114 0.00113 -2.09298 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01941 0.00014 0.00000 -0.00302 -0.00294 2.01646 D31 1.16140 -0.00123 0.00000 -0.02166 -0.02173 1.13967 D32 -1.59645 -0.00093 0.00000 -0.02436 -0.02440 -1.62084 D33 -0.53343 -0.00250 0.00000 -0.05999 -0.05980 -0.59323 D34 2.99191 -0.00220 0.00000 -0.06269 -0.06247 2.92943 D35 3.07108 0.00022 0.00000 0.00721 0.00701 3.07809 D36 0.31323 0.00052 0.00000 0.00451 0.00434 0.31757 D37 -1.16291 0.00092 0.00000 0.02314 0.02318 -1.13972 D38 0.56162 0.00171 0.00000 0.04736 0.04730 0.60892 D39 -3.07951 -0.00026 0.00000 0.00541 0.00551 -3.07400 D40 1.59554 0.00057 0.00000 0.02566 0.02568 1.62122 D41 -2.96312 0.00136 0.00000 0.04988 0.04980 -2.91333 D42 -0.32106 -0.00061 0.00000 0.00793 0.00800 -0.31306 Item Value Threshold Converged? Maximum Force 0.005886 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.062585 0.001800 NO RMS Displacement 0.015031 0.001200 NO Predicted change in Energy=-5.427258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236171 1.014476 -1.284985 2 6 0 1.215560 0.620341 -0.391346 3 6 0 1.330825 -0.699289 0.004525 4 6 0 -0.472510 -1.047997 1.071475 5 6 0 -1.127078 0.167349 0.994686 6 6 0 -1.566698 0.665859 -0.218309 7 1 0 0.126211 2.054336 -1.529875 8 1 0 1.639315 1.374808 0.249808 9 1 0 -0.977643 0.868771 1.798144 10 1 0 -1.923676 -0.024476 -0.959747 11 1 0 -2.016859 1.639935 -0.261918 12 1 0 -0.046150 0.338577 -2.070594 13 1 0 2.059664 -0.974967 0.743110 14 1 0 1.096143 -1.470768 -0.703885 15 1 0 -0.758037 -1.829308 0.393148 16 1 0 -0.087533 -1.390168 2.013508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383161 0.000000 3 C 2.407923 1.382542 0.000000 4 C 3.210752 2.787970 2.124147 0.000000 5 C 2.788005 2.759391 2.787969 1.382542 0.000000 6 C 2.123598 2.788005 3.210752 2.407923 1.383161 7 H 1.073951 2.130556 3.374600 4.092671 3.391881 8 H 2.110507 1.076971 2.111210 3.317367 3.108976 9 H 3.316663 3.108974 3.317364 2.111209 1.076971 10 H 2.418707 3.254792 3.460777 2.698026 2.119239 11 H 2.552256 3.391881 4.092670 3.374601 2.130556 12 H 1.074117 2.119239 2.698026 3.460776 3.254791 13 H 3.375823 2.131786 1.073645 2.554420 3.394629 14 H 2.693263 2.117706 1.073359 2.406514 3.242111 15 H 3.448432 3.242112 2.406515 1.073359 2.117706 16 H 4.094771 3.394631 2.554421 1.073645 2.131786 6 7 8 9 10 6 C 0.000000 7 H 2.552257 0.000000 8 H 3.316664 2.432799 0.000000 9 H 2.110507 3.701319 3.082513 0.000000 10 H 1.074117 2.974650 4.014465 3.049399 0.000000 11 H 1.073951 2.524320 3.701319 2.432800 1.807184 12 H 2.418706 1.807184 3.049399 4.014463 2.211536 13 H 4.094771 4.252221 2.437516 3.706441 4.435106 14 H 3.448432 3.748251 3.049896 4.004270 3.358055 15 H 2.693264 4.422962 4.004272 3.049896 2.538987 16 H 3.375823 4.946297 3.706444 2.437515 3.751904 11 12 13 14 15 11 H 0.000000 12 H 2.974649 0.000000 13 H 4.946296 3.751904 0.000000 14 H 4.422962 2.538987 1.807757 0.000000 15 H 3.748251 3.358054 2.965099 2.184036 0.000000 16 H 4.252221 4.435105 2.529182 2.965099 1.807757 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 1.061801 1.203848 -0.180920 2 6 0 1.379696 -0.000342 0.420748 3 6 0 1.062072 -1.204075 -0.180553 4 6 0 -1.062075 -1.204073 -0.180554 5 6 0 -1.379695 -0.000338 0.420748 6 6 0 -1.061798 1.203851 -0.180920 7 1 0 1.262163 2.125171 0.333267 8 1 0 1.541258 0.000810 1.485531 9 1 0 -1.541255 0.000813 1.485532 10 1 0 -1.105767 1.271702 -1.251989 11 1 0 -1.262157 2.125174 0.333268 12 1 0 1.105769 1.271699 -1.251990 13 1 0 1.264587 -2.127047 0.329175 14 1 0 1.092016 -1.267251 -1.251633 15 1 0 -1.092020 -1.267248 -1.251634 16 1 0 -1.264594 -2.127044 0.329175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400840 3.8020021 2.4042430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3629388634 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) = -231.602656789 A.U. after 11 cycles Convg = 0.4691D-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 0.000862196 0.000910866 0.000717542 2 6 0.000762314 -0.001566758 -0.001651747 3 6 0.001226690 0.002315711 -0.000151459 4 6 -0.001316291 0.001824100 0.001353047 5 6 -0.001308607 -0.001967277 -0.000426459 6 6 -0.000022501 0.000739805 0.001241049 7 1 0.000375477 0.000104171 0.000005655 8 1 0.000030303 -0.000549142 -0.000444434 9 1 -0.000239412 -0.000601226 -0.000284901 10 1 0.000305030 -0.000127015 -0.000458817 11 1 -0.000190009 -0.000005194 0.000340253 12 1 -0.000490544 -0.000280870 0.000011900 13 1 0.000297492 0.000286725 0.000090908 14 1 0.000280758 -0.000574017 -0.000557258 15 1 -0.000439241 -0.000713229 -0.000131291 16 1 -0.000133655 0.000203350 0.000346013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315711 RMS 0.000831968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002655582 RMS 0.000561957 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 --- -0.22187 0.00603 0.01428 0.01617 0.02070 Eigenvalues --- 0.02475 0.04176 0.04927 0.05333 0.06104 Eigenvalues --- 0.06257 0.06479 0.06611 0.06663 0.07128 Eigenvalues --- 0.07899 0.08177 0.08260 0.08297 0.08659 Eigenvalues --- 0.09892 0.10055 0.14909 0.14918 0.15910 Eigenvalues --- 0.16346 0.19193 0.31076 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36055 0.36057 0.36057 Eigenvalues --- 0.36064 0.36367 0.38409 0.39282 0.40955 Eigenvalues --- 0.41530 0.486461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.57964 -0.57289 -0.17860 -0.17860 0.17370 R5 D35 D17 D36 D20 1 0.17369 0.13768 -0.13768 0.13065 -0.13065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 -0.17860 -0.00100 -0.22187 2 R2 -0.57902 0.57964 0.00000 0.00603 3 R3 0.00418 0.00129 0.00000 0.01428 4 R4 0.00346 0.00153 -0.00063 0.01617 5 R5 -0.06470 0.17369 0.00000 0.02070 6 R6 0.00000 -0.02009 0.00041 0.02475 7 R7 0.57890 -0.57289 0.00000 0.04176 8 R8 -0.00419 0.00238 0.00059 0.04927 9 R9 -0.00346 -0.00055 0.00000 0.05333 10 R10 -0.06471 0.17370 -0.00041 0.06104 11 R11 -0.00346 -0.00055 0.00000 0.06257 12 R12 -0.00419 0.00238 0.00000 0.06479 13 R13 0.06469 -0.17860 -0.00038 0.06611 14 R14 0.00000 -0.02009 0.00000 0.06663 15 R15 0.00346 0.00153 0.00009 0.07128 16 R16 0.00418 0.00129 0.00000 0.07899 17 A1 0.10802 -0.10891 0.00019 0.08177 18 A2 -0.04578 0.03437 0.00000 0.08260 19 A3 -0.02172 0.02972 0.00019 0.08297 20 A4 0.04575 -0.00641 0.00000 0.08659 21 A5 0.00977 -0.02898 0.00006 0.09892 22 A6 -0.01903 0.01235 -0.00007 0.10055 23 A7 -0.00005 0.03971 -0.00003 0.14909 24 A8 -0.01007 -0.02014 0.00000 0.14918 25 A9 0.01010 -0.01553 0.00000 0.15910 26 A10 -0.10793 0.08583 -0.00129 0.16346 27 A11 0.04572 -0.03321 0.00000 0.19193 28 A12 0.02052 -0.02407 0.00231 0.31076 29 A13 -0.04535 0.03232 0.00112 0.36029 30 A14 -0.00999 0.00226 0.00000 0.36030 31 A15 0.01836 -0.00529 0.00004 0.36030 32 A16 -0.10792 0.08583 -0.00018 0.36033 33 A17 -0.01000 0.00227 -0.00003 0.36055 34 A18 -0.04534 0.03232 0.00000 0.36057 35 A19 0.02051 -0.02407 0.00000 0.36057 36 A20 0.04572 -0.03321 -0.00018 0.36064 37 A21 0.01837 -0.00529 0.00000 0.36367 38 A22 -0.00004 0.03971 -0.00131 0.38409 39 A23 0.01010 -0.01553 0.00000 0.39282 40 A24 -0.01008 -0.02014 0.00085 0.40955 41 A25 0.10803 -0.10892 0.00000 0.41530 42 A26 0.00976 -0.02897 -0.00384 0.48646 43 A27 0.04575 -0.00640 0.000001000.00000 44 A28 -0.02172 0.02972 0.000001000.00000 45 A29 -0.04579 0.03437 0.000001000.00000 46 A30 -0.01902 0.01235 0.000001000.00000 47 D1 0.05536 -0.04757 0.000001000.00000 48 D2 0.05329 -0.05554 0.000001000.00000 49 D3 0.16641 -0.11569 0.000001000.00000 50 D4 0.16434 -0.12366 0.000001000.00000 51 D5 -0.01344 0.04189 0.000001000.00000 52 D6 -0.01551 0.03392 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00018 -0.00230 0.000001000.00000 55 D9 0.01088 -0.00744 0.000001000.00000 56 D10 -0.01089 0.00744 0.000001000.00000 57 D11 -0.01106 0.00514 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00018 0.00230 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01106 -0.00514 0.000001000.00000 62 D16 0.05550 -0.05240 0.000001000.00000 63 D17 0.16671 -0.13768 0.000001000.00000 64 D18 -0.01342 -0.00687 0.000001000.00000 65 D19 0.05333 -0.04537 0.000001000.00000 66 D20 0.16455 -0.13065 0.000001000.00000 67 D21 -0.01559 0.00015 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00034 -0.00999 0.000001000.00000 70 D24 0.01136 -0.01094 0.000001000.00000 71 D25 -0.01135 0.01094 0.000001000.00000 72 D26 -0.01101 0.00095 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00034 0.00999 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01101 -0.00095 0.000001000.00000 77 D31 -0.05551 0.05241 0.000001000.00000 78 D32 -0.05333 0.04538 0.000001000.00000 79 D33 0.01341 0.00688 0.000001000.00000 80 D34 0.01559 -0.00016 0.000001000.00000 81 D35 -0.16672 0.13768 0.000001000.00000 82 D36 -0.16454 0.13065 0.000001000.00000 83 D37 -0.05534 0.04756 0.000001000.00000 84 D38 0.01345 -0.04190 0.000001000.00000 85 D39 -0.16640 0.11568 0.000001000.00000 86 D40 -0.05328 0.05554 0.000001000.00000 87 D41 0.01551 -0.03392 0.000001000.00000 88 D42 -0.16434 0.12366 0.000001000.00000 RFO step: Lambda0=4.495795655D-06 Lambda=-1.11742688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539210 RMS(Int)= 0.00002620 Iteration 2 RMS(Cart)= 0.00003083 RMS(Int)= 0.00001267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61380 -0.00050 0.00000 -0.00131 -0.00131 2.61248 R2 4.01302 0.00128 0.00000 -0.00133 -0.00133 4.01169 R3 2.02947 0.00006 0.00000 0.00036 0.00036 2.02984 R4 2.02979 0.00030 0.00000 0.00110 0.00110 2.03088 R5 2.61263 -0.00135 0.00000 -0.00019 -0.00019 2.61243 R6 2.03518 -0.00064 0.00000 -0.00085 -0.00085 2.03433 R7 4.01406 0.00266 0.00000 -0.00792 -0.00793 4.00613 R8 2.02889 0.00019 0.00000 0.00070 0.00070 2.02960 R9 2.02836 0.00072 0.00000 0.00233 0.00233 2.03068 R10 2.61263 -0.00135 0.00000 -0.00019 -0.00019 2.61243 R11 2.02836 0.00072 0.00000 0.00233 0.00233 2.03068 R12 2.02889 0.00019 0.00000 0.00070 0.00070 2.02960 R13 2.61380 -0.00050 0.00000 -0.00131 -0.00131 2.61248 R14 2.03518 -0.00064 0.00000 -0.00085 -0.00085 2.03433 R15 2.02979 0.00030 0.00000 0.00110 0.00110 2.03088 R16 2.02947 0.00006 0.00000 0.00036 0.00036 2.02984 A1 1.80270 0.00027 0.00000 0.00459 0.00457 1.80727 A2 2.08947 -0.00030 0.00000 -0.00227 -0.00228 2.08720 A3 2.07071 0.00017 0.00000 0.00097 0.00098 2.07169 A4 1.75846 0.00050 0.00000 0.00325 0.00327 1.76173 A5 1.61174 -0.00077 0.00000 -0.00566 -0.00565 1.60609 A6 1.99939 0.00012 0.00000 0.00003 0.00003 1.99942 A7 2.11299 0.00103 0.00000 0.00129 0.00126 2.11426 A8 2.05287 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A9 2.05488 -0.00064 0.00000 -0.00260 -0.00260 2.05228 A10 1.80261 0.00008 0.00000 0.00579 0.00576 1.80837 A11 2.09285 -0.00034 0.00000 -0.00521 -0.00524 2.08761 A12 2.07013 0.00011 0.00000 0.00041 0.00038 2.07050 A13 1.76056 0.00059 0.00000 0.00397 0.00400 1.76456 A14 1.59870 -0.00027 0.00000 0.00353 0.00353 1.60223 A15 2.00192 0.00004 0.00000 -0.00187 -0.00190 2.00002 A16 1.80260 0.00008 0.00000 0.00579 0.00576 1.80837 A17 1.59870 -0.00027 0.00000 0.00353 0.00353 1.60223 A18 1.76056 0.00059 0.00000 0.00397 0.00400 1.76456 A19 2.07013 0.00011 0.00000 0.00041 0.00038 2.07050 A20 2.09285 -0.00034 0.00000 -0.00521 -0.00524 2.08761 A21 2.00192 0.00004 0.00000 -0.00187 -0.00190 2.00002 A22 2.11299 0.00103 0.00000 0.00129 0.00126 2.11426 A23 2.05488 -0.00064 0.00000 -0.00260 -0.00260 2.05228 A24 2.05287 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A25 1.80270 0.00027 0.00000 0.00459 0.00457 1.80727 A26 1.61174 -0.00077 0.00000 -0.00566 -0.00565 1.60609 A27 1.75846 0.00050 0.00000 0.00325 0.00327 1.76173 A28 2.07071 0.00017 0.00000 0.00097 0.00098 2.07169 A29 2.08947 -0.00030 0.00000 -0.00227 -0.00228 2.08720 A30 1.99939 0.00012 0.00000 0.00003 0.00003 1.99942 D1 1.13972 -0.00086 0.00000 -0.01167 -0.01167 1.12806 D2 -1.62122 -0.00042 0.00000 -0.00390 -0.00390 -1.62511 D3 3.07400 -0.00019 0.00000 -0.00547 -0.00548 3.06852 D4 0.31306 0.00025 0.00000 0.00229 0.00229 0.31535 D5 -0.60892 -0.00016 0.00000 -0.00801 -0.00801 -0.61693 D6 2.91333 0.00028 0.00000 -0.00025 -0.00024 2.91309 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09743 0.00000 0.00000 -0.00018 -0.00017 -2.09760 D9 2.16919 -0.00002 0.00000 0.00065 0.00066 2.16985 D10 -2.16919 0.00002 0.00000 -0.00066 -0.00067 -2.16986 D11 2.01657 0.00002 0.00000 -0.00083 -0.00084 2.01573 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09743 0.00000 0.00000 0.00018 0.00017 2.09759 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01657 -0.00002 0.00000 0.00083 0.00084 -2.01573 D16 -1.13967 0.00096 0.00000 0.01105 0.01106 -1.12862 D17 -3.07808 0.00033 0.00000 0.00448 0.00450 -3.07359 D18 0.59323 0.00072 0.00000 0.01880 0.01879 0.61203 D19 1.62085 0.00055 0.00000 0.00359 0.00359 1.62443 D20 -0.31757 -0.00008 0.00000 -0.00299 -0.00297 -0.32054 D21 -2.92943 0.00031 0.00000 0.01133 0.01132 -2.91811 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09298 0.00005 0.00000 0.00242 0.00242 2.09540 D24 -2.17374 0.00010 0.00000 0.00178 0.00178 -2.17196 D25 2.17374 -0.00010 0.00000 -0.00179 -0.00178 2.17196 D26 -2.01647 -0.00005 0.00000 0.00063 0.00064 -2.01583 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09298 -0.00005 0.00000 -0.00242 -0.00242 -2.09540 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01646 0.00005 0.00000 -0.00064 -0.00064 2.01582 D31 1.13967 -0.00096 0.00000 -0.01105 -0.01106 1.12862 D32 -1.62084 -0.00055 0.00000 -0.00359 -0.00359 -1.62443 D33 -0.59323 -0.00072 0.00000 -0.01880 -0.01879 -0.61203 D34 2.92943 -0.00031 0.00000 -0.01133 -0.01132 2.91811 D35 3.07809 -0.00033 0.00000 -0.00448 -0.00450 3.07359 D36 0.31757 0.00008 0.00000 0.00299 0.00297 0.32054 D37 -1.13972 0.00086 0.00000 0.01167 0.01167 -1.12806 D38 0.60892 0.00016 0.00000 0.00801 0.00801 0.61693 D39 -3.07400 0.00019 0.00000 0.00547 0.00548 -3.06852 D40 1.62122 0.00042 0.00000 0.00390 0.00390 1.62511 D41 -2.91333 -0.00028 0.00000 0.00025 0.00024 -2.91309 D42 -0.31306 -0.00025 0.00000 -0.00229 -0.00229 -0.31535 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.019706 0.001800 NO RMS Displacement 0.005396 0.001200 NO Predicted change in Energy=-5.378757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236015 1.015443 -1.284236 2 6 0 1.219167 0.618623 -0.397018 3 6 0 1.329036 -0.699295 0.005674 4 6 0 -0.470739 -1.047315 1.070516 5 6 0 -1.133030 0.163783 0.994670 6 6 0 -1.566260 0.666942 -0.217912 7 1 0 0.130504 2.056168 -1.528252 8 1 0 1.647748 1.372278 0.241121 9 1 0 -0.988071 0.862593 1.800616 10 1 0 -1.920071 -0.019935 -0.964900 11 1 0 -2.017880 1.640741 -0.257148 12 1 0 -0.053402 0.341016 -2.069322 13 1 0 2.061352 -0.969502 0.743382 14 1 0 1.100011 -1.474765 -0.702097 15 1 0 -0.757106 -1.833872 0.396671 16 1 0 -0.089571 -1.385425 2.015982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382466 0.000000 3 C 2.408088 1.382440 0.000000 4 C 3.209257 2.790123 2.119952 0.000000 5 C 2.791598 2.770650 2.790122 1.382440 0.000000 6 C 2.122897 2.791598 3.209257 2.408088 1.382466 7 H 1.074143 2.128711 3.373719 4.092272 3.397465 8 H 2.108800 1.076521 2.109130 3.321192 3.124264 9 H 3.322358 3.124263 3.321190 2.109130 1.076521 10 H 2.413025 3.253470 3.458358 2.701665 2.119694 11 H 2.554593 3.397464 4.092272 3.373719 2.128711 12 H 1.074697 2.119694 2.701665 3.458355 3.253468 13 H 3.373885 2.128833 1.074017 2.554321 3.398758 14 H 2.699354 2.118855 1.074590 2.406684 3.248127 15 H 3.454031 3.248127 2.406685 1.074590 2.118855 16 H 4.094094 3.398760 2.554321 1.074017 2.128833 6 7 8 9 10 6 C 0.000000 7 H 2.554593 0.000000 8 H 3.322357 2.429077 0.000000 9 H 2.108800 3.709069 3.104730 0.000000 10 H 1.074697 2.971940 4.015231 3.048862 0.000000 11 H 1.074143 2.530581 3.709066 2.429076 1.807850 12 H 2.413025 1.807850 3.048862 4.015230 2.198747 13 H 4.094094 4.247725 2.430488 3.711240 4.435272 14 H 3.454033 3.753660 3.048824 4.010849 3.362513 15 H 2.699354 4.430077 4.010850 3.048824 2.548869 16 H 3.373885 4.945157 3.711244 2.430487 3.755124 11 12 13 14 15 11 H 0.000000 12 H 2.971941 0.000000 13 H 4.945155 3.755123 0.000000 14 H 4.430079 2.548868 1.808003 0.000000 15 H 3.753660 3.362508 2.968341 2.187495 0.000000 16 H 4.247725 4.435270 2.533569 2.968340 1.808003 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 1.061449 1.204002 -0.179536 2 6 0 1.385325 -0.000215 0.417269 3 6 0 1.059975 -1.204086 -0.179374 4 6 0 -1.059977 -1.204084 -0.179376 5 6 0 -1.385325 -0.000214 0.417269 6 6 0 -1.061448 1.204004 -0.179534 7 1 0 1.265292 2.123585 0.336796 8 1 0 1.552366 0.000058 1.480752 9 1 0 -1.552364 0.000057 1.480752 10 1 0 -1.099374 1.275571 -1.251175 11 1 0 -1.265289 2.123586 0.336800 12 1 0 1.099373 1.275567 -1.251177 13 1 0 1.266783 -2.124139 0.334673 14 1 0 1.093747 -1.273295 -1.251202 15 1 0 -1.093748 -1.273292 -1.251203 16 1 0 -1.266786 -2.124139 0.334670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438740 3.7960098 2.4002882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3153991794 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) = -231.602723840 A.U. after 10 cycles Convg = 0.8352D-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 0.001409339 0.000920237 -0.000549990 2 6 -0.000832427 -0.000600731 -0.000718644 3 6 0.001474714 0.000221799 -0.000236877 4 6 -0.000914923 -0.000240275 0.001176956 5 6 -0.000078007 -0.000454794 -0.001165026 6 6 -0.001347767 0.000387120 0.001081325 7 1 0.000124652 -0.000024194 -0.000047959 8 1 0.000188647 -0.000160039 -0.000289870 9 1 -0.000285928 -0.000251778 -0.000009114 10 1 0.000375000 0.000144452 -0.000026694 11 1 -0.000089225 -0.000065553 0.000078560 12 1 -0.000228572 0.000027745 0.000330401 13 1 0.000043882 0.000005685 0.000043008 14 1 0.000133251 0.000056800 0.000101147 15 1 0.000011605 0.000033268 0.000173119 16 1 0.000015758 0.000000257 0.000059660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474714 RMS 0.000553276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001402213 RMS 0.000332395 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22277 0.00602 0.01419 0.01673 0.02075 Eigenvalues --- 0.03207 0.04183 0.04722 0.05336 0.06104 Eigenvalues --- 0.06256 0.06486 0.06572 0.06682 0.07119 Eigenvalues --- 0.07888 0.08182 0.08279 0.08321 0.08679 Eigenvalues --- 0.09943 0.10082 0.14875 0.14886 0.15982 Eigenvalues --- 0.16298 0.19246 0.29962 0.36026 0.36030 Eigenvalues --- 0.36030 0.36050 0.36057 0.36057 0.36063 Eigenvalues --- 0.36115 0.36367 0.38115 0.39302 0.40930 Eigenvalues --- 0.41552 0.479471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58314 -0.56957 -0.17853 -0.17853 0.17485 R5 D35 D17 D36 D20 1 0.17484 0.13469 -0.13468 0.12930 -0.12930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 -0.17853 0.00026 -0.22277 2 R2 -0.57974 0.58314 0.00000 0.00602 3 R3 0.00418 0.00127 0.00000 0.01419 4 R4 0.00345 0.00092 -0.00049 0.01673 5 R5 -0.06467 0.17484 0.00000 0.02075 6 R6 0.00000 -0.02031 -0.00018 0.03207 7 R7 0.57878 -0.56957 0.00000 0.04183 8 R8 -0.00419 0.00274 0.00044 0.04722 9 R9 -0.00347 -0.00072 0.00000 0.05336 10 R10 -0.06467 0.17485 -0.00003 0.06104 11 R11 -0.00347 -0.00072 0.00000 0.06256 12 R12 -0.00419 0.00274 0.00000 0.06486 13 R13 0.06457 -0.17853 -0.00015 0.06572 14 R14 0.00000 -0.02031 0.00000 0.06682 15 R15 0.00345 0.00092 -0.00005 0.07119 16 R16 0.00418 0.00127 0.00000 0.07888 17 A1 0.10842 -0.10787 0.00007 0.08182 18 A2 -0.04636 0.03411 0.00000 0.08279 19 A3 -0.02163 0.03011 0.00016 0.08321 20 A4 0.04598 -0.00438 0.00000 0.08679 21 A5 0.00924 -0.03166 0.00020 0.09943 22 A6 -0.01901 0.01232 0.00006 0.10082 23 A7 -0.00009 0.04418 0.00003 0.14875 24 A8 -0.00988 -0.02240 0.00000 0.14886 25 A9 0.00985 -0.01800 0.00000 0.15982 26 A10 -0.10773 0.08641 0.00023 0.16298 27 A11 0.04664 -0.03514 0.00000 0.19246 28 A12 0.02145 -0.02440 0.00242 0.29962 29 A13 -0.04598 0.03474 -0.00010 0.36026 30 A14 -0.00999 0.00363 0.00000 0.36030 31 A15 0.01897 -0.00692 0.00000 0.36030 32 A16 -0.10772 0.08641 0.00002 0.36050 33 A17 -0.01000 0.00364 0.00000 0.36057 34 A18 -0.04598 0.03474 0.00000 0.36057 35 A19 0.02145 -0.02440 -0.00003 0.36063 36 A20 0.04664 -0.03514 -0.00034 0.36115 37 A21 0.01897 -0.00692 0.00000 0.36367 38 A22 -0.00009 0.04418 -0.00127 0.38115 39 A23 0.00984 -0.01799 0.00000 0.39302 40 A24 -0.00988 -0.02240 0.00010 0.40930 41 A25 0.10843 -0.10788 0.00000 0.41552 42 A26 0.00923 -0.03165 -0.00119 0.47947 43 A27 0.04598 -0.00438 0.000001000.00000 44 A28 -0.02163 0.03012 0.000001000.00000 45 A29 -0.04636 0.03411 0.000001000.00000 46 A30 -0.01901 0.01232 0.000001000.00000 47 D1 0.05443 -0.05168 0.000001000.00000 48 D2 0.05267 -0.05799 0.000001000.00000 49 D3 0.16566 -0.11658 0.000001000.00000 50 D4 0.16390 -0.12289 0.000001000.00000 51 D5 -0.01406 0.04025 0.000001000.00000 52 D6 -0.01581 0.03394 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00020 -0.00245 0.000001000.00000 55 D9 0.01155 -0.00722 0.000001000.00000 56 D10 -0.01156 0.00722 0.000001000.00000 57 D11 -0.01136 0.00477 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.00020 0.00245 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01136 -0.00477 0.000001000.00000 62 D16 0.05578 -0.04734 0.000001000.00000 63 D17 0.16663 -0.13468 0.000001000.00000 64 D18 -0.01297 0.00014 0.000001000.00000 65 D19 0.05332 -0.04197 0.000001000.00000 66 D20 0.16418 -0.12930 0.000001000.00000 67 D21 -0.01542 0.00552 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00041 -0.00914 0.000001000.00000 70 D24 0.01166 -0.01094 0.000001000.00000 71 D25 -0.01166 0.01094 0.000001000.00000 72 D26 -0.01125 0.00181 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00040 0.00914 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01125 -0.00180 0.000001000.00000 77 D31 -0.05580 0.04735 0.000001000.00000 78 D32 -0.05333 0.04197 0.000001000.00000 79 D33 0.01296 -0.00014 0.000001000.00000 80 D34 0.01543 -0.00552 0.000001000.00000 81 D35 -0.16664 0.13469 0.000001000.00000 82 D36 -0.16417 0.12930 0.000001000.00000 83 D37 -0.05441 0.05168 0.000001000.00000 84 D38 0.01407 -0.04026 0.000001000.00000 85 D39 -0.16565 0.11657 0.000001000.00000 86 D40 -0.05267 0.05799 0.000001000.00000 87 D41 0.01581 -0.03394 0.000001000.00000 88 D42 -0.16391 0.12289 0.000001000.00000 RFO step: Lambda0=3.031940029D-07 Lambda=-4.79651564D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448523 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61248 -0.00018 0.00000 0.00052 0.00052 2.61300 R2 4.01169 0.00132 0.00000 0.00187 0.00187 4.01356 R3 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 R4 2.03088 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R5 2.61243 0.00016 0.00000 0.00140 0.00140 2.61383 R6 2.03433 -0.00021 0.00000 0.00030 0.00030 2.03463 R7 4.00613 0.00140 0.00000 0.00256 0.00256 4.00869 R8 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R9 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03044 R10 2.61243 0.00016 0.00000 0.00140 0.00140 2.61383 R11 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03044 R12 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R13 2.61248 -0.00018 0.00000 0.00052 0.00052 2.61300 R14 2.03433 -0.00021 0.00000 0.00030 0.00030 2.03463 R15 2.03088 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R16 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 A1 1.80727 -0.00011 0.00000 0.00084 0.00083 1.80810 A2 2.08720 -0.00003 0.00000 0.00018 0.00017 2.08737 A3 2.07169 0.00008 0.00000 0.00019 0.00019 2.07188 A4 1.76173 0.00032 0.00000 0.00269 0.00269 1.76442 A5 1.60609 -0.00037 0.00000 -0.00425 -0.00425 1.60184 A6 1.99942 0.00003 0.00000 -0.00011 -0.00011 1.99931 A7 2.11426 0.00113 0.00000 0.00456 0.00456 2.11881 A8 2.05172 -0.00054 0.00000 -0.00132 -0.00132 2.05040 A9 2.05228 -0.00055 0.00000 -0.00203 -0.00203 2.05025 A10 1.80837 -0.00015 0.00000 0.00062 0.00061 1.80898 A11 2.08761 -0.00002 0.00000 -0.00169 -0.00169 2.08592 A12 2.07050 0.00005 0.00000 0.00125 0.00125 2.07175 A13 1.76456 0.00028 0.00000 0.00056 0.00057 1.76513 A14 1.60223 -0.00013 0.00000 0.00348 0.00348 1.60571 A15 2.00002 -0.00003 0.00000 -0.00190 -0.00191 1.99811 A16 1.80837 -0.00015 0.00000 0.00062 0.00061 1.80898 A17 1.60223 -0.00013 0.00000 0.00348 0.00348 1.60571 A18 1.76456 0.00028 0.00000 0.00056 0.00057 1.76513 A19 2.07050 0.00005 0.00000 0.00125 0.00125 2.07175 A20 2.08761 -0.00002 0.00000 -0.00169 -0.00169 2.08592 A21 2.00002 -0.00003 0.00000 -0.00190 -0.00191 1.99811 A22 2.11426 0.00113 0.00000 0.00456 0.00456 2.11881 A23 2.05228 -0.00055 0.00000 -0.00203 -0.00203 2.05025 A24 2.05172 -0.00054 0.00000 -0.00132 -0.00132 2.05040 A25 1.80727 -0.00011 0.00000 0.00084 0.00083 1.80810 A26 1.60609 -0.00037 0.00000 -0.00425 -0.00425 1.60184 A27 1.76173 0.00032 0.00000 0.00269 0.00269 1.76442 A28 2.07169 0.00008 0.00000 0.00019 0.00019 2.07188 A29 2.08720 -0.00003 0.00000 0.00018 0.00017 2.08737 A30 1.99942 0.00003 0.00000 -0.00012 -0.00011 1.99931 D1 1.12806 -0.00034 0.00000 -0.00398 -0.00398 1.12408 D2 -1.62511 -0.00032 0.00000 -0.00695 -0.00695 -1.63206 D3 3.06852 -0.00004 0.00000 0.00005 0.00005 3.06856 D4 0.31535 -0.00001 0.00000 -0.00293 -0.00293 0.31242 D5 -0.61693 0.00013 0.00000 0.00052 0.00052 -0.61641 D6 2.91309 0.00015 0.00000 -0.00246 -0.00246 2.91063 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 -2.09760 0.00005 0.00000 0.00092 0.00092 -2.09668 D9 2.16985 0.00005 0.00000 0.00167 0.00167 2.17152 D10 -2.16986 -0.00005 0.00000 -0.00167 -0.00167 -2.17153 D11 2.01573 -0.00001 0.00000 -0.00075 -0.00075 2.01498 D12 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 2.09759 -0.00005 0.00000 -0.00093 -0.00093 2.09667 D14 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D15 -2.01573 0.00001 0.00000 0.00074 0.00075 -2.01499 D16 -1.12862 0.00037 0.00000 0.00409 0.00410 -1.12452 D17 -3.07359 0.00014 0.00000 0.00377 0.00378 -3.06981 D18 0.61203 0.00014 0.00000 0.00903 0.00903 0.62105 D19 1.62443 0.00034 0.00000 0.00722 0.00722 1.63165 D20 -0.32054 0.00012 0.00000 0.00690 0.00690 -0.31363 D21 -2.91811 0.00012 0.00000 0.01216 0.01215 -2.90596 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09540 -0.00001 0.00000 0.00245 0.00245 2.09785 D24 -2.17196 -0.00004 0.00000 0.00138 0.00138 -2.17058 D25 2.17196 0.00004 0.00000 -0.00138 -0.00138 2.17057 D26 -2.01583 0.00002 0.00000 0.00107 0.00107 -2.01475 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09540 0.00001 0.00000 -0.00246 -0.00246 -2.09786 D29 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 2.01582 -0.00002 0.00000 -0.00108 -0.00108 2.01474 D31 1.12862 -0.00037 0.00000 -0.00409 -0.00409 1.12453 D32 -1.62443 -0.00034 0.00000 -0.00722 -0.00722 -1.63165 D33 -0.61203 -0.00014 0.00000 -0.00902 -0.00902 -0.62105 D34 2.91811 -0.00012 0.00000 -0.01215 -0.01215 2.90596 D35 3.07359 -0.00014 0.00000 -0.00377 -0.00377 3.06981 D36 0.32054 -0.00012 0.00000 -0.00690 -0.00690 0.31364 D37 -1.12806 0.00034 0.00000 0.00398 0.00398 -1.12407 D38 0.61693 -0.00013 0.00000 -0.00051 -0.00051 0.61642 D39 -3.06852 0.00004 0.00000 -0.00004 -0.00004 -3.06856 D40 1.62511 0.00032 0.00000 0.00695 0.00696 1.63207 D41 -2.91309 -0.00015 0.00000 0.00246 0.00246 -2.91063 D42 -0.31535 0.00001 0.00000 0.00293 0.00293 -0.31242 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.014838 0.001800 NO RMS Displacement 0.004483 0.001200 NO Predicted change in Energy=-2.386543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235616 1.017869 -1.285100 2 6 0 1.219577 0.616940 -0.400202 3 6 0 1.330209 -0.700655 0.005861 4 6 0 -0.470719 -1.048899 1.071382 5 6 0 -1.135457 0.161551 0.993165 6 6 0 -1.567496 0.669208 -0.218278 7 1 0 0.133524 2.058980 -1.528862 8 1 0 1.653939 1.370407 0.234506 9 1 0 -0.995923 0.858003 1.802313 10 1 0 -1.918557 -0.014746 -0.968764 11 1 0 -2.020514 1.642463 -0.254406 12 1 0 -0.058813 0.344860 -2.069088 13 1 0 2.063145 -0.966968 0.744630 14 1 0 1.106897 -1.478828 -0.700576 15 1 0 -0.757717 -1.839383 0.402620 16 1 0 -0.090006 -1.383326 2.018544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382739 0.000000 3 C 2.412060 1.383178 0.000000 4 C 3.213012 2.792433 2.121309 0.000000 5 C 2.793495 2.773993 2.792432 1.383178 0.000000 6 C 2.123885 2.793494 3.213014 2.412060 1.382739 7 H 1.074130 2.129052 3.376834 4.096985 3.401642 8 H 2.108347 1.076678 2.108643 3.326796 3.133309 9 H 3.327817 3.133309 3.326792 2.108643 1.076678 10 H 2.409735 3.251181 3.460468 2.707010 2.119786 11 H 2.557845 3.401638 4.096984 3.376834 2.129052 12 H 1.074369 2.119786 2.707008 3.460460 3.251178 13 H 3.376276 2.128617 1.074197 2.556159 3.400938 14 H 2.708190 2.120181 1.074465 2.411130 3.253883 15 H 3.463957 3.253881 2.411131 1.074465 2.120181 16 H 4.097051 3.400941 2.556158 1.074197 2.128618 6 7 8 9 10 6 C 0.000000 7 H 2.557844 0.000000 8 H 3.327813 2.428016 0.000000 9 H 2.108347 3.716816 3.121273 0.000000 10 H 1.074368 2.970704 4.016122 3.048248 0.000000 11 H 1.074130 2.537243 3.716807 2.428015 1.807497 12 H 2.409736 1.807497 3.048248 4.016122 2.190588 13 H 4.097050 4.248360 2.427137 3.715792 4.438062 14 H 3.463965 3.761595 3.048241 4.018344 3.371770 15 H 2.708189 4.440964 4.018345 3.048241 2.560770 16 H 3.376277 4.948082 3.715801 2.427138 3.760401 11 12 13 14 15 11 H 0.000000 12 H 2.970709 0.000000 13 H 4.948078 3.760400 0.000000 14 H 4.440971 2.560770 1.806941 0.000000 15 H 3.761594 3.371754 2.972430 2.196321 0.000000 16 H 4.248360 4.438055 2.536192 2.972425 1.806941 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 1.061940 1.206043 -0.178626 2 6 0 1.386997 0.000093 0.414661 3 6 0 1.060657 -1.206017 -0.178622 4 6 0 -1.060652 -1.206020 -0.178627 5 6 0 -1.386996 0.000086 0.414661 6 6 0 -1.061945 1.206040 -0.178622 7 1 0 1.268619 2.124489 0.338573 8 1 0 1.560637 0.000010 1.477245 9 1 0 -1.560637 -0.000002 1.477245 10 1 0 -1.095298 1.279738 -1.249940 11 1 0 -1.268625 2.124483 0.338584 12 1 0 1.095289 1.279735 -1.249946 13 1 0 1.268099 -2.123870 0.339462 14 1 0 1.098165 -1.281033 -1.249809 15 1 0 -1.098156 -1.281030 -1.249814 16 1 0 -1.268093 -2.123877 0.339452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355099 3.7915499 2.3940972 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1608415305 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) = -231.602750907 A.U. after 10 cycles Convg = 0.7448D-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 0.002062525 0.000210034 -0.000276017 2 6 -0.000755673 -0.000140739 -0.000517427 3 6 0.001071296 0.000469304 -0.000382276 4 6 -0.000929831 0.000082346 0.000801688 5 6 -0.000068459 -0.000007813 -0.000924041 6 6 -0.001204527 -0.000421698 0.001656991 7 1 0.000100267 -0.000013924 0.000078523 8 1 -0.000081908 -0.000167074 -0.000169961 9 1 -0.000062229 -0.000163246 -0.000181629 10 1 0.000214758 -0.000019439 -0.000127211 11 1 0.000026523 -0.000028195 0.000122101 12 1 -0.000197878 -0.000099190 0.000116888 13 1 0.000000195 0.000097461 -0.000024019 14 1 -0.000371415 -0.000002523 0.000093087 15 1 0.000244075 0.000116462 -0.000271038 16 1 -0.000047719 0.000088235 0.000004341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062525 RMS 0.000541843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001417792 RMS 0.000263011 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22551 0.00602 0.01417 0.01711 0.02072 Eigenvalues --- 0.03898 0.04172 0.04216 0.05337 0.06079 Eigenvalues --- 0.06257 0.06486 0.06688 0.06814 0.07189 Eigenvalues --- 0.07883 0.08171 0.08283 0.08302 0.08686 Eigenvalues --- 0.09947 0.10104 0.14900 0.14911 0.15989 Eigenvalues --- 0.16251 0.19278 0.28001 0.36023 0.36030 Eigenvalues --- 0.36030 0.36050 0.36057 0.36057 0.36063 Eigenvalues --- 0.36132 0.36367 0.37760 0.39305 0.41002 Eigenvalues --- 0.41571 0.472651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58677 -0.56475 -0.18089 -0.18089 0.17515 R5 D42 D4 D35 D17 1 0.17514 0.12806 -0.12805 0.12246 -0.12245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 -0.18089 0.00076 -0.22551 2 R2 -0.57982 0.58677 0.00000 0.00602 3 R3 0.00418 0.00118 0.00000 0.01417 4 R4 0.00346 0.00054 -0.00026 0.01711 5 R5 -0.06461 0.17514 0.00000 0.02072 6 R6 0.00000 -0.02022 -0.00003 0.03898 7 R7 0.57919 -0.56475 0.00000 0.04172 8 R8 -0.00419 0.00331 -0.00033 0.04216 9 R9 -0.00347 -0.00019 0.00000 0.05337 10 R10 -0.06461 0.17515 -0.00004 0.06079 11 R11 -0.00347 -0.00019 0.00000 0.06257 12 R12 -0.00419 0.00331 0.00000 0.06486 13 R13 0.06454 -0.18089 0.00000 0.06688 14 R14 0.00000 -0.02022 0.00011 0.06814 15 R15 0.00346 0.00054 0.00016 0.07189 16 R16 0.00418 0.00118 0.00000 0.07883 17 A1 0.10832 -0.10264 0.00010 0.08171 18 A2 -0.04662 0.03286 0.00000 0.08283 19 A3 -0.02138 0.03056 0.00025 0.08302 20 A4 0.04615 0.00347 0.00000 0.08686 21 A5 0.00913 -0.04347 0.00019 0.09947 22 A6 -0.01891 0.01205 0.00008 0.10104 23 A7 -0.00004 0.05159 0.00002 0.14900 24 A8 -0.00980 -0.02418 0.00000 0.14911 25 A9 0.00976 -0.02202 0.00000 0.15989 26 A10 -0.10787 0.09103 0.00084 0.16251 27 A11 0.04681 -0.04162 0.00000 0.19278 28 A12 0.02187 -0.02139 0.00094 0.28001 29 A13 -0.04635 0.03714 0.00001 0.36023 30 A14 -0.00953 0.01143 0.00000 0.36030 31 A15 0.01919 -0.01162 0.00000 0.36030 32 A16 -0.10786 0.09103 0.00000 0.36050 33 A17 -0.00954 0.01144 0.00000 0.36057 34 A18 -0.04635 0.03714 0.00000 0.36057 35 A19 0.02187 -0.02139 -0.00006 0.36063 36 A20 0.04681 -0.04162 0.00007 0.36132 37 A21 0.01919 -0.01163 0.00000 0.36367 38 A22 -0.00004 0.05159 -0.00047 0.37760 39 A23 0.00976 -0.02202 0.00000 0.39305 40 A24 -0.00980 -0.02419 -0.00033 0.41002 41 A25 0.10833 -0.10265 0.00000 0.41571 42 A26 0.00912 -0.04346 -0.00180 0.47265 43 A27 0.04615 0.00347 0.000001000.00000 44 A28 -0.02138 0.03057 0.000001000.00000 45 A29 -0.04662 0.03286 0.000001000.00000 46 A30 -0.01890 0.01205 0.000001000.00000 47 D1 0.05426 -0.06578 0.000001000.00000 48 D2 0.05242 -0.07588 0.000001000.00000 49 D3 0.16568 -0.11796 0.000001000.00000 50 D4 0.16384 -0.12805 0.000001000.00000 51 D5 -0.01403 0.03684 0.000001000.00000 52 D6 -0.01587 0.02675 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 0.00050 -0.00088 0.000001000.00000 55 D9 0.01191 -0.00362 0.000001000.00000 56 D10 -0.01191 0.00360 0.000001000.00000 57 D11 -0.01141 0.00273 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 -0.00051 0.00086 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.01141 -0.00274 0.000001000.00000 62 D16 0.05517 -0.03221 0.000001000.00000 63 D17 0.16623 -0.12245 0.000001000.00000 64 D18 -0.01327 0.02858 0.000001000.00000 65 D19 0.05288 -0.02257 0.000001000.00000 66 D20 0.16394 -0.11281 0.000001000.00000 67 D21 -0.01555 0.03822 0.000001000.00000 68 D22 0.00000 -0.00001 0.000001000.00000 69 D23 0.00038 -0.00237 0.000001000.00000 70 D24 0.01174 -0.00673 0.000001000.00000 71 D25 -0.01173 0.00671 0.000001000.00000 72 D26 -0.01136 0.00434 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 -0.00038 0.00236 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01136 -0.00436 0.000001000.00000 77 D31 -0.05519 0.03223 0.000001000.00000 78 D32 -0.05289 0.02258 0.000001000.00000 79 D33 0.01326 -0.02857 0.000001000.00000 80 D34 0.01556 -0.03821 0.000001000.00000 81 D35 -0.16624 0.12246 0.000001000.00000 82 D36 -0.16394 0.11282 0.000001000.00000 83 D37 -0.05424 0.06579 0.000001000.00000 84 D38 0.01404 -0.03684 0.000001000.00000 85 D39 -0.16567 0.11796 0.000001000.00000 86 D40 -0.05241 0.07589 0.000001000.00000 87 D41 0.01587 -0.02674 0.000001000.00000 88 D42 -0.16384 0.12806 0.000001000.00000 RFO step: Lambda0=2.575858382D-06 Lambda=-2.38055705D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234202 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00099 0.00000 -0.00130 -0.00130 2.61170 R2 4.01356 0.00142 0.00000 0.00524 0.00524 4.01880 R3 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 R4 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R5 2.61383 -0.00040 0.00000 -0.00145 -0.00145 2.61238 R6 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R7 4.00869 0.00073 0.00000 0.00815 0.00815 4.01684 R8 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R9 2.03044 0.00002 0.00000 0.00012 0.00012 2.03057 R10 2.61383 -0.00040 0.00000 -0.00145 -0.00145 2.61237 R11 2.03044 0.00002 0.00000 0.00012 0.00012 2.03057 R12 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R13 2.61300 -0.00099 0.00000 -0.00130 -0.00130 2.61170 R14 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R15 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R16 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 A1 1.80810 -0.00002 0.00000 0.00071 0.00071 1.80881 A2 2.08737 -0.00008 0.00000 -0.00054 -0.00054 2.08683 A3 2.07188 0.00007 0.00000 0.00030 0.00030 2.07217 A4 1.76442 0.00017 0.00000 0.00135 0.00135 1.76577 A5 1.60184 -0.00026 0.00000 -0.00253 -0.00253 1.59931 A6 1.99931 0.00006 0.00000 0.00046 0.00046 1.99977 A7 2.11881 0.00027 0.00000 -0.00032 -0.00032 2.11849 A8 2.05040 -0.00013 0.00000 0.00096 0.00096 2.05136 A9 2.05025 -0.00014 0.00000 0.00040 0.00040 2.05065 A10 1.80898 0.00006 0.00000 0.00015 0.00015 1.80913 A11 2.08592 -0.00005 0.00000 -0.00091 -0.00091 2.08500 A12 2.07175 0.00004 0.00000 0.00176 0.00176 2.07351 A13 1.76513 0.00010 0.00000 -0.00204 -0.00204 1.76309 A14 1.60571 -0.00032 0.00000 -0.00107 -0.00107 1.60464 A15 1.99811 0.00009 0.00000 0.00077 0.00077 1.99888 A16 1.80898 0.00006 0.00000 0.00015 0.00015 1.80913 A17 1.60571 -0.00032 0.00000 -0.00107 -0.00107 1.60464 A18 1.76513 0.00010 0.00000 -0.00204 -0.00204 1.76309 A19 2.07175 0.00004 0.00000 0.00176 0.00176 2.07351 A20 2.08592 -0.00005 0.00000 -0.00091 -0.00091 2.08500 A21 1.99811 0.00009 0.00000 0.00077 0.00077 1.99888 A22 2.11881 0.00027 0.00000 -0.00032 -0.00032 2.11849 A23 2.05025 -0.00014 0.00000 0.00040 0.00040 2.05065 A24 2.05040 -0.00013 0.00000 0.00096 0.00096 2.05136 A25 1.80810 -0.00002 0.00000 0.00071 0.00071 1.80881 A26 1.60184 -0.00026 0.00000 -0.00254 -0.00254 1.59931 A27 1.76442 0.00017 0.00000 0.00135 0.00135 1.76577 A28 2.07188 0.00007 0.00000 0.00030 0.00030 2.07218 A29 2.08737 -0.00008 0.00000 -0.00054 -0.00054 2.08683 A30 1.99931 0.00006 0.00000 0.00046 0.00046 1.99977 D1 1.12408 -0.00021 0.00000 -0.00058 -0.00058 1.12350 D2 -1.63206 -0.00019 0.00000 -0.00369 -0.00370 -1.63576 D3 3.06856 -0.00005 0.00000 0.00134 0.00134 3.06990 D4 0.31242 -0.00003 0.00000 -0.00177 -0.00177 0.31065 D5 -0.61641 0.00008 0.00000 0.00191 0.00191 -0.61450 D6 2.91063 0.00010 0.00000 -0.00121 -0.00121 2.90942 D7 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 -2.09668 0.00001 0.00000 0.00031 0.00031 -2.09637 D9 2.17152 -0.00002 0.00000 0.00026 0.00026 2.17178 D10 -2.17153 0.00002 0.00000 -0.00027 -0.00027 -2.17181 D11 2.01498 0.00003 0.00000 0.00004 0.00004 2.01502 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 2.09667 -0.00001 0.00000 -0.00033 -0.00033 2.09634 D14 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D15 -2.01499 -0.00003 0.00000 -0.00006 -0.00006 -2.01505 D16 -1.12452 0.00017 0.00000 0.00087 0.00087 -1.12365 D17 -3.06981 0.00003 0.00000 0.00374 0.00374 -3.06607 D18 0.62105 -0.00017 0.00000 0.00029 0.00029 0.62134 D19 1.63165 0.00015 0.00000 0.00410 0.00410 1.63576 D20 -0.31363 0.00001 0.00000 0.00697 0.00697 -0.30666 D21 -2.90596 -0.00018 0.00000 0.00352 0.00352 -2.90243 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D23 2.09785 -0.00004 0.00000 0.00154 0.00154 2.09939 D24 -2.17058 -0.00001 0.00000 0.00181 0.00181 -2.16877 D25 2.17057 0.00001 0.00000 -0.00183 -0.00183 2.16875 D26 -2.01475 -0.00003 0.00000 -0.00028 -0.00028 -2.01504 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 -2.09786 0.00005 0.00000 -0.00155 -0.00155 -2.09942 D29 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D30 2.01474 0.00003 0.00000 0.00027 0.00027 2.01501 D31 1.12453 -0.00017 0.00000 -0.00086 -0.00086 1.12366 D32 -1.63165 -0.00015 0.00000 -0.00410 -0.00410 -1.63575 D33 -0.62105 0.00017 0.00000 -0.00028 -0.00028 -0.62133 D34 2.90596 0.00018 0.00000 -0.00352 -0.00352 2.90244 D35 3.06981 -0.00003 0.00000 -0.00374 -0.00374 3.06608 D36 0.31364 -0.00001 0.00000 -0.00697 -0.00697 0.30667 D37 -1.12407 0.00021 0.00000 0.00059 0.00059 -1.12349 D38 0.61642 -0.00008 0.00000 -0.00190 -0.00190 0.61451 D39 -3.06856 0.00005 0.00000 -0.00133 -0.00133 -3.06989 D40 1.63207 0.00019 0.00000 0.00370 0.00370 1.63577 D41 -2.91063 -0.00010 0.00000 0.00121 0.00121 -2.90941 D42 -0.31242 0.00003 0.00000 0.00178 0.00178 -0.31064 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.009898 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-1.061440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237129 1.018055 -1.285241 2 6 0 1.221272 0.617107 -0.401627 3 6 0 1.331471 -0.699863 0.003960 4 6 0 -0.473120 -1.048819 1.071642 5 6 0 -1.137466 0.161000 0.993933 6 6 0 -1.568337 0.668945 -0.217022 7 1 0 0.136375 2.059074 -1.529575 8 1 0 1.659110 1.370333 0.231013 9 1 0 -1.001161 0.855910 1.804985 10 1 0 -1.917154 -0.014603 -0.968996 11 1 0 -2.022399 1.641650 -0.252302 12 1 0 -0.059673 0.344552 -2.067979 13 1 0 2.062775 -0.965121 0.744623 14 1 0 1.107791 -1.479186 -0.701193 15 1 0 -0.758540 -1.840068 0.403004 16 1 0 -0.090369 -1.381489 2.018521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382053 0.000000 3 C 2.410574 1.382409 0.000000 4 C 3.214237 2.795852 2.125621 0.000000 5 C 2.796193 2.778356 2.795851 1.382409 0.000000 6 C 2.126659 2.796191 3.214243 2.410574 1.382053 7 H 1.074044 2.128036 3.375162 4.098391 3.404915 8 H 2.108354 1.076701 2.108225 3.332470 3.140918 9 H 3.333040 3.140919 3.332461 2.108225 1.076701 10 H 2.409841 3.251259 3.459739 2.705372 2.119397 11 H 2.561504 3.404906 4.098390 3.375161 2.128035 12 H 1.074419 2.119395 2.705368 3.459717 3.251252 13 H 3.374362 2.127313 1.074127 2.558263 3.401742 14 H 2.708390 2.120628 1.074531 2.414009 3.256507 15 H 3.465602 3.256500 2.414011 1.074531 2.120627 16 H 4.096330 3.401750 2.558261 1.074127 2.127314 6 7 8 9 10 6 C 0.000000 7 H 2.561502 0.000000 8 H 3.333030 2.427500 0.000000 9 H 2.108354 3.723021 3.133538 0.000000 10 H 1.074419 2.971761 4.018424 3.048247 0.000000 11 H 1.074044 2.542828 3.722997 2.427497 1.807733 12 H 2.409843 1.807734 3.048247 4.018425 2.187920 13 H 4.096329 4.246027 2.425095 3.718632 4.436194 14 H 3.465624 3.761535 3.048396 4.022596 3.371501 15 H 2.708386 4.442865 4.022597 3.048396 2.560683 16 H 3.374363 4.947512 3.718654 2.425097 3.759094 11 12 13 14 15 11 H 0.000000 12 H 2.971774 0.000000 13 H 4.947500 3.759090 0.000000 14 H 4.442883 2.560683 1.807385 0.000000 15 H 3.761533 3.371460 2.973559 2.198335 0.000000 16 H 4.246027 4.436175 2.536180 2.973546 1.807385 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 1.063322 1.205386 -0.178400 2 6 0 1.389178 0.000171 0.414344 3 6 0 1.062818 -1.205188 -0.178660 4 6 0 -1.062803 -1.205197 -0.178672 5 6 0 -1.389178 0.000152 0.414344 6 6 0 -1.063337 1.205377 -0.178388 7 1 0 1.271405 2.123591 0.338488 8 1 0 1.566769 -0.000298 1.476298 9 1 0 -1.566769 -0.000330 1.476298 10 1 0 -1.093972 1.278881 -1.249852 11 1 0 -1.271423 2.123573 0.338514 12 1 0 1.093948 1.278874 -1.249865 13 1 0 1.268099 -2.122435 0.341213 14 1 0 1.099180 -1.281803 -1.249839 15 1 0 -1.099155 -1.281797 -1.249853 16 1 0 -1.268081 -2.122452 0.341187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403155 3.7811683 2.3910273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1051222279 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) = -231.602763785 A.U. after 10 cycles Convg = 0.4729D-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 0.001346710 0.000513628 -0.000695142 2 6 -0.000687615 -0.000145363 -0.000115886 3 6 0.001180458 -0.000029908 0.000080767 4 6 -0.000444025 -0.000344075 0.001041860 5 6 0.000245245 0.000035112 -0.000667853 6 6 -0.001330552 -0.000004045 0.000888879 7 1 -0.000040397 0.000036152 0.000011017 8 1 -0.000228770 -0.000172167 -0.000124828 9 1 0.000042530 -0.000119668 -0.000285375 10 1 0.000164721 0.000033500 -0.000046236 11 1 0.000016999 0.000047224 -0.000023073 12 1 -0.000121474 -0.000021754 0.000122989 13 1 0.000110432 -0.000070477 -0.000104373 14 1 -0.000452080 0.000103999 0.000170343 15 1 0.000315869 0.000252404 -0.000283938 16 1 -0.000118053 -0.000114561 0.000030848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346710 RMS 0.000450560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000904297 RMS 0.000201475 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22164 0.00600 0.00898 0.01416 0.02069 Eigenvalues --- 0.03073 0.04169 0.04687 0.05333 0.06261 Eigenvalues --- 0.06384 0.06482 0.06685 0.06813 0.07165 Eigenvalues --- 0.07881 0.07982 0.08224 0.08288 0.08692 Eigenvalues --- 0.09907 0.10159 0.14914 0.14925 0.15790 Eigenvalues --- 0.15993 0.19276 0.26393 0.36022 0.36030 Eigenvalues --- 0.36030 0.36050 0.36057 0.36057 0.36063 Eigenvalues --- 0.36167 0.36367 0.37511 0.39320 0.41043 Eigenvalues --- 0.41574 0.461571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.61965 -0.52770 -0.18419 -0.18418 0.17272 R5 D42 D4 D39 D3 1 0.17272 0.14247 -0.14243 0.11176 -0.11172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 -0.18419 0.00067 -0.22164 2 R2 -0.57943 0.61965 0.00000 0.00600 3 R3 0.00419 0.00049 -0.00041 0.00898 4 R4 0.00346 0.00012 0.00000 0.01416 5 R5 -0.06457 0.17272 0.00000 0.02069 6 R6 0.00000 -0.01893 -0.00041 0.03073 7 R7 0.57955 -0.52770 0.00000 0.04169 8 R8 -0.00418 0.00317 -0.00003 0.04687 9 R9 -0.00346 0.00005 0.00000 0.05333 10 R10 -0.06457 0.17272 0.00000 0.06261 11 R11 -0.00346 0.00005 0.00007 0.06384 12 R12 -0.00418 0.00317 0.00000 0.06482 13 R13 0.06459 -0.18418 0.00000 0.06685 14 R14 0.00000 -0.01893 -0.00007 0.06813 15 R15 0.00346 0.00012 -0.00026 0.07165 16 R16 0.00419 0.00050 0.00000 0.07881 17 A1 0.10810 -0.10114 0.00027 0.07982 18 A2 -0.04673 0.03292 0.00001 0.08224 19 A3 -0.02126 0.03323 0.00000 0.08288 20 A4 0.04617 0.01084 0.00000 0.08692 21 A5 0.00938 -0.06643 0.00005 0.09907 22 A6 -0.01885 0.01621 -0.00002 0.10159 23 A7 0.00003 0.05510 0.00001 0.14914 24 A8 -0.00981 -0.02043 0.00000 0.14925 25 A9 0.00979 -0.02228 0.00024 0.15790 26 A10 -0.10820 0.09170 0.00000 0.15993 27 A11 0.04657 -0.04807 0.00000 0.19276 28 A12 0.02173 -0.00798 0.00140 0.26393 29 A13 -0.04638 0.02263 0.00000 0.36022 30 A14 -0.00913 0.00787 0.00000 0.36030 31 A15 0.01902 -0.00852 0.00000 0.36030 32 A16 -0.10819 0.09169 0.00001 0.36050 33 A17 -0.00914 0.00788 0.00000 0.36057 34 A18 -0.04637 0.02262 0.00000 0.36057 35 A19 0.02172 -0.00799 0.00002 0.36063 36 A20 0.04656 -0.04806 -0.00011 0.36167 37 A21 0.01903 -0.00852 0.00000 0.36367 38 A22 0.00003 0.05510 -0.00073 0.37511 39 A23 0.00979 -0.02228 0.00000 0.39320 40 A24 -0.00981 -0.02043 0.00024 0.41043 41 A25 0.10811 -0.10114 0.00000 0.41574 42 A26 0.00937 -0.06643 -0.00015 0.46157 43 A27 0.04617 0.01086 0.000001000.00000 44 A28 -0.02126 0.03324 0.000001000.00000 45 A29 -0.04673 0.03291 0.000001000.00000 46 A30 -0.01884 0.01621 0.000001000.00000 47 D1 0.05483 -0.06984 0.000001000.00000 48 D2 0.05272 -0.10055 0.000001000.00000 49 D3 0.16605 -0.11172 0.000001000.00000 50 D4 0.16394 -0.14243 0.000001000.00000 51 D5 -0.01364 0.05828 0.000001000.00000 52 D6 -0.01575 0.02758 0.000001000.00000 53 D7 0.00000 -0.00006 0.000001000.00000 54 D8 0.00063 0.00255 0.000001000.00000 55 D9 0.01200 -0.00003 0.000001000.00000 56 D10 -0.01201 -0.00009 0.000001000.00000 57 D11 -0.01138 0.00252 0.000001000.00000 58 D12 0.00000 -0.00006 0.000001000.00000 59 D13 -0.00063 -0.00267 0.000001000.00000 60 D14 0.00000 -0.00007 0.000001000.00000 61 D15 0.01138 -0.00264 0.000001000.00000 62 D16 0.05466 -0.02770 0.000001000.00000 63 D17 0.16585 -0.09704 0.000001000.00000 64 D18 -0.01379 0.03405 0.000001000.00000 65 D19 0.05266 0.00337 0.000001000.00000 66 D20 0.16386 -0.06596 0.000001000.00000 67 D21 -0.01579 0.06513 0.000001000.00000 68 D22 0.00000 -0.00006 0.000001000.00000 69 D23 0.00036 0.01058 0.000001000.00000 70 D24 0.01175 0.00660 0.000001000.00000 71 D25 -0.01174 -0.00672 0.000001000.00000 72 D26 -0.01139 0.00392 0.000001000.00000 73 D27 0.00000 -0.00006 0.000001000.00000 74 D28 -0.00036 -0.01070 0.000001000.00000 75 D29 0.00000 -0.00006 0.000001000.00000 76 D30 0.01139 -0.00404 0.000001000.00000 77 D31 -0.05468 0.02776 0.000001000.00000 78 D32 -0.05267 -0.00332 0.000001000.00000 79 D33 0.01378 -0.03400 0.000001000.00000 80 D34 0.01579 -0.06508 0.000001000.00000 81 D35 -0.16586 0.09708 0.000001000.00000 82 D36 -0.16385 0.06600 0.000001000.00000 83 D37 -0.05481 0.06990 0.000001000.00000 84 D38 0.01365 -0.05824 0.000001000.00000 85 D39 -0.16604 0.11176 0.000001000.00000 86 D40 -0.05271 0.10061 0.000001000.00000 87 D41 0.01575 -0.02752 0.000001000.00000 88 D42 -0.16394 0.14247 0.000001000.00000 RFO step: Lambda0=2.023660931D-06 Lambda=-3.52341858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379381 RMS(Int)= 0.00001884 Iteration 2 RMS(Cart)= 0.00001767 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61170 -0.00012 0.00000 0.00110 0.00110 2.61280 R2 4.01880 0.00090 0.00000 0.00684 0.00684 4.02564 R3 2.02965 0.00004 0.00000 0.00014 0.00014 2.02979 R4 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R5 2.61238 0.00020 0.00000 -0.00069 -0.00069 2.61168 R6 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R7 4.01684 0.00040 0.00000 0.01687 0.01688 4.03372 R8 2.02981 0.00002 0.00000 0.00005 0.00005 2.02985 R9 2.03057 -0.00009 0.00000 -0.00044 -0.00044 2.03013 R10 2.61237 0.00020 0.00000 -0.00069 -0.00069 2.61168 R11 2.03057 -0.00009 0.00000 -0.00044 -0.00044 2.03013 R12 2.02981 0.00002 0.00000 0.00005 0.00005 2.02985 R13 2.61170 -0.00012 0.00000 0.00111 0.00111 2.61281 R14 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R15 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R16 2.02965 0.00004 0.00000 0.00014 0.00014 2.02979 A1 1.80881 -0.00019 0.00000 -0.00166 -0.00165 1.80716 A2 2.08683 0.00005 0.00000 0.00146 0.00146 2.08829 A3 2.07217 0.00004 0.00000 0.00060 0.00059 2.07276 A4 1.76577 0.00011 0.00000 0.00103 0.00102 1.76679 A5 1.59931 -0.00010 0.00000 -0.00499 -0.00500 1.59431 A6 1.99977 0.00000 0.00000 0.00077 0.00077 2.00054 A7 2.11849 0.00069 0.00000 0.00547 0.00545 2.12394 A8 2.05136 -0.00033 0.00000 -0.00020 -0.00023 2.05114 A9 2.05065 -0.00032 0.00000 -0.00080 -0.00083 2.04982 A10 1.80913 -0.00012 0.00000 -0.00347 -0.00345 1.80568 A11 2.08500 0.00008 0.00000 0.00147 0.00144 2.08645 A12 2.07351 -0.00002 0.00000 0.00282 0.00279 2.07630 A13 1.76309 0.00015 0.00000 -0.00341 -0.00341 1.75968 A14 1.60464 -0.00025 0.00000 -0.00489 -0.00488 1.59976 A15 1.99888 0.00004 0.00000 0.00190 0.00187 2.00076 A16 1.80913 -0.00012 0.00000 -0.00347 -0.00346 1.80567 A17 1.60464 -0.00025 0.00000 -0.00488 -0.00487 1.59977 A18 1.76309 0.00015 0.00000 -0.00342 -0.00342 1.75967 A19 2.07351 -0.00002 0.00000 0.00281 0.00279 2.07630 A20 2.08500 0.00008 0.00000 0.00148 0.00145 2.08646 A21 1.99888 0.00004 0.00000 0.00190 0.00187 2.00076 A22 2.11849 0.00069 0.00000 0.00547 0.00545 2.12394 A23 2.05065 -0.00032 0.00000 -0.00080 -0.00083 2.04981 A24 2.05136 -0.00033 0.00000 -0.00019 -0.00022 2.05114 A25 1.80881 -0.00019 0.00000 -0.00166 -0.00164 1.80716 A26 1.59931 -0.00010 0.00000 -0.00501 -0.00501 1.59430 A27 1.76577 0.00011 0.00000 0.00104 0.00103 1.76680 A28 2.07218 0.00004 0.00000 0.00061 0.00059 2.07277 A29 2.08683 0.00005 0.00000 0.00145 0.00145 2.08828 A30 1.99977 0.00000 0.00000 0.00077 0.00077 2.00054 D1 1.12350 -0.00008 0.00000 0.00278 0.00278 1.12628 D2 -1.63576 -0.00013 0.00000 -0.01008 -0.01008 -1.64584 D3 3.06990 -0.00006 0.00000 0.00360 0.00360 3.07351 D4 0.31065 -0.00010 0.00000 -0.00926 -0.00926 0.30138 D5 -0.61450 0.00013 0.00000 0.00951 0.00952 -0.60499 D6 2.90942 0.00008 0.00000 -0.00334 -0.00335 2.90607 D7 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D8 -2.09637 0.00002 0.00000 0.00108 0.00107 -2.09530 D9 2.17178 0.00002 0.00000 0.00131 0.00131 2.17309 D10 -2.17181 -0.00002 0.00000 -0.00145 -0.00145 -2.17325 D11 2.01502 -0.00001 0.00000 -0.00031 -0.00031 2.01471 D12 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D13 2.09634 -0.00002 0.00000 -0.00121 -0.00121 2.09513 D14 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00009 D15 -2.01505 0.00001 0.00000 0.00017 0.00017 -2.01488 D16 -1.12365 0.00005 0.00000 -0.00180 -0.00181 -1.12546 D17 -3.06607 -0.00009 0.00000 0.00416 0.00417 -3.06190 D18 0.62134 -0.00032 0.00000 -0.00874 -0.00875 0.61259 D19 1.63576 0.00009 0.00000 0.01118 0.01117 1.64693 D20 -0.30666 -0.00005 0.00000 0.01714 0.01715 -0.28951 D21 -2.90243 -0.00028 0.00000 0.00424 0.00423 -2.89820 D22 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D23 2.09939 -0.00011 0.00000 0.00077 0.00078 2.10017 D24 -2.16877 -0.00011 0.00000 0.00115 0.00115 -2.16762 D25 2.16875 0.00011 0.00000 -0.00129 -0.00129 2.16746 D26 -2.01504 -0.00001 0.00000 -0.00045 -0.00044 -2.01548 D27 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D28 -2.09942 0.00011 0.00000 -0.00091 -0.00092 -2.10033 D29 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D30 2.01501 0.00001 0.00000 0.00031 0.00030 2.01532 D31 1.12366 -0.00005 0.00000 0.00186 0.00187 1.12553 D32 -1.63575 -0.00009 0.00000 -0.01112 -0.01111 -1.64686 D33 -0.62133 0.00032 0.00000 0.00880 0.00881 -0.61252 D34 2.90244 0.00028 0.00000 -0.00418 -0.00417 2.89827 D35 3.06608 0.00009 0.00000 -0.00411 -0.00412 3.06196 D36 0.30667 0.00005 0.00000 -0.01709 -0.01710 0.28957 D37 -1.12349 0.00008 0.00000 -0.00272 -0.00272 -1.12621 D38 0.61451 -0.00013 0.00000 -0.00946 -0.00946 0.60505 D39 -3.06989 0.00006 0.00000 -0.00355 -0.00355 -3.07344 D40 1.63577 0.00013 0.00000 0.01014 0.01015 1.64592 D41 -2.90941 -0.00008 0.00000 0.00340 0.00341 -2.90601 D42 -0.31064 0.00010 0.00000 0.00931 0.00932 -0.30132 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.014221 0.001800 NO RMS Displacement 0.003796 0.001200 NO Predicted change in Energy=-1.669910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237812 1.020380 -1.286924 2 6 0 1.220645 0.615908 -0.402545 3 6 0 1.335944 -0.700428 0.002439 4 6 0 -0.476252 -1.050880 1.074556 5 6 0 -1.137631 0.159876 0.992755 6 6 0 -1.570718 0.670730 -0.216853 7 1 0 0.138461 2.061668 -1.531020 8 1 0 1.665500 1.368776 0.224950 9 1 0 -1.008686 0.851602 1.807216 10 1 0 -1.915554 -0.011007 -0.972166 11 1 0 -2.025208 1.643369 -0.250722 12 1 0 -0.064109 0.346862 -2.067560 13 1 0 2.064589 -0.963817 0.746419 14 1 0 1.109015 -1.482188 -0.698610 15 1 0 -0.756053 -1.842796 0.404708 16 1 0 -0.090053 -1.380575 2.021105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382637 0.000000 3 C 2.414442 1.382044 0.000000 4 C 3.221272 2.799905 2.134550 0.000000 5 C 2.798079 2.777822 2.799896 1.382043 0.000000 6 C 2.130279 2.798070 3.221311 2.414442 1.382638 7 H 1.074120 2.129507 3.378556 4.105466 3.408029 8 H 2.108420 1.076317 2.107066 3.341208 3.147778 9 H 3.340051 3.147779 3.341154 2.107063 1.076317 10 H 2.408281 3.248574 3.463725 2.709612 2.120208 11 H 2.565753 3.407974 4.105461 3.378550 2.129502 12 H 1.074326 2.120201 2.709586 3.463587 3.248529 13 H 3.377667 2.127884 1.074153 2.563421 3.402584 14 H 2.714398 2.121820 1.074297 2.417274 3.256456 15 H 3.470903 3.256411 2.417286 1.074297 2.121814 16 H 4.100626 3.402639 2.563412 1.074153 2.127889 6 7 8 9 10 6 C 0.000000 7 H 2.565743 0.000000 8 H 3.339995 2.428040 0.000000 9 H 2.108423 3.731491 3.149970 0.000000 10 H 1.074326 2.971073 4.020054 3.048191 0.000000 11 H 1.074120 2.548646 3.731352 2.428027 1.808166 12 H 2.408294 1.808167 3.048189 4.020059 2.180781 13 H 4.100621 4.248559 2.423261 3.723715 4.438797 14 H 3.471040 3.767466 3.048055 4.026214 3.374496 15 H 2.714374 4.448824 4.026217 3.048053 2.568205 16 H 3.377673 4.951651 3.723852 2.423272 3.764020 11 12 13 14 15 11 H 0.000000 12 H 2.971151 0.000000 13 H 4.951580 3.764002 0.000000 14 H 4.448939 2.568204 1.808297 0.000000 15 H 3.767451 3.374241 2.974120 2.196776 0.000000 16 H 4.248559 4.438682 2.537911 2.974044 1.808298 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 1.065090 1.207516 -0.177719 2 6 0 1.388911 0.000087 0.412992 3 6 0 1.067325 -1.206925 -0.178405 4 6 0 -1.067225 -1.206987 -0.178478 5 6 0 -1.388911 -0.000039 0.412992 6 6 0 -1.065189 1.207454 -0.177645 7 1 0 1.274259 2.125243 0.339735 8 1 0 1.574984 -0.000885 1.473102 9 1 0 -1.574986 -0.001095 1.473101 10 1 0 -1.090472 1.282042 -1.249080 11 1 0 -1.274388 2.125124 0.339898 12 1 0 1.090309 1.282013 -1.249161 13 1 0 1.269020 -2.123310 0.344435 14 1 0 1.098470 -1.286178 -1.249322 15 1 0 -1.098306 -1.286151 -1.249404 16 1 0 -1.268891 -2.123429 0.344274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309270 3.7726624 2.3838147 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 228.9167327192 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) = -231.602772071 A.U. after 10 cycles Convg = 0.5735D-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 0.000474761 -0.000340000 0.000166028 2 6 0.000522714 -0.000489705 -0.000656705 3 6 0.000540085 0.000868688 -0.000212249 4 6 -0.000662313 0.000636224 0.000498994 5 6 -0.000654339 -0.000717278 0.000039682 6 6 0.000027215 -0.000426387 0.000430550 7 1 0.000134424 -0.000080020 0.000087232 8 1 -0.000508029 0.000059883 0.000307837 9 1 0.000470111 0.000249157 -0.000271004 10 1 -0.000165516 -0.000004097 0.000126044 11 1 0.000036378 -0.000099141 0.000144459 12 1 0.000181879 0.000063498 -0.000080124 13 1 0.000227397 0.000032925 -0.000374468 14 1 -0.000442382 0.000103467 0.000093407 15 1 0.000245883 0.000236018 -0.000313378 16 1 -0.000428266 -0.000093231 0.000013694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868688 RMS 0.000367637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000888625 RMS 0.000236187 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21854 0.00600 0.01173 0.01420 0.01850 Eigenvalues --- 0.02059 0.04139 0.04872 0.05319 0.06182 Eigenvalues --- 0.06279 0.06466 0.06663 0.06681 0.07102 Eigenvalues --- 0.07851 0.07878 0.08248 0.08290 0.08702 Eigenvalues --- 0.09891 0.10225 0.14993 0.14997 0.15803 Eigenvalues --- 0.15949 0.19282 0.25750 0.36021 0.36030 Eigenvalues --- 0.36030 0.36051 0.36057 0.36057 0.36074 Eigenvalues --- 0.36169 0.36367 0.37368 0.39322 0.41077 Eigenvalues --- 0.41587 0.463481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.62463 -0.53203 -0.18468 -0.18468 0.17279 R5 D42 D4 D39 D3 1 0.17278 0.13322 -0.13321 0.11056 -0.11056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 -0.18468 -0.00022 -0.21854 2 R2 -0.57871 0.62463 0.00000 0.00600 3 R3 0.00420 0.00002 0.00017 0.01173 4 R4 0.00348 -0.00001 0.00000 0.01420 5 R5 -0.06448 0.17278 0.00037 0.01850 6 R6 0.00000 -0.01781 0.00000 0.02059 7 R7 0.58045 -0.53203 0.00000 0.04139 8 R8 -0.00417 0.00259 -0.00031 0.04872 9 R9 -0.00345 -0.00023 0.00000 0.05319 10 R10 -0.06448 0.17279 0.00006 0.06182 11 R11 -0.00344 -0.00023 0.00000 0.06279 12 R12 -0.00417 0.00259 0.00000 0.06466 13 R13 0.06468 -0.18468 0.00000 0.06663 14 R14 0.00000 -0.01782 -0.00018 0.06681 15 R15 0.00348 -0.00001 0.00014 0.07102 16 R16 0.00420 0.00002 0.00012 0.07851 17 A1 0.10750 -0.10722 0.00000 0.07878 18 A2 -0.04656 0.03555 0.00014 0.08248 19 A3 -0.02074 0.03357 0.00000 0.08290 20 A4 0.04624 0.00263 0.00000 0.08702 21 A5 0.00977 -0.06498 0.00001 0.09891 22 A6 -0.01851 0.01917 0.00027 0.10225 23 A7 0.00017 0.04772 0.00011 0.14993 24 A8 -0.00985 -0.01912 0.00000 0.14997 25 A9 0.00990 -0.01961 0.00113 0.15803 26 A10 -0.10881 0.08760 0.00000 0.15949 27 A11 0.04580 -0.04318 0.00000 0.19282 28 A12 0.02089 -0.00627 0.00013 0.25750 29 A13 -0.04633 0.01539 0.00002 0.36021 30 A14 -0.00819 0.00025 0.00000 0.36030 31 A15 0.01842 -0.00399 0.00000 0.36030 32 A16 -0.10880 0.08760 -0.00004 0.36051 33 A17 -0.00820 0.00025 0.00000 0.36057 34 A18 -0.04633 0.01539 0.00000 0.36057 35 A19 0.02088 -0.00627 -0.00020 0.36074 36 A20 0.04581 -0.04318 -0.00010 0.36169 37 A21 0.01843 -0.00399 0.00000 0.36367 38 A22 0.00016 0.04773 0.00005 0.37368 39 A23 0.00990 -0.01961 0.00000 0.39322 40 A24 -0.00985 -0.01913 -0.00002 0.41077 41 A25 0.10750 -0.10723 0.00000 0.41587 42 A26 0.00976 -0.06498 -0.00175 0.46348 43 A27 0.04624 0.00263 0.000001000.00000 44 A28 -0.02074 0.03357 0.000001000.00000 45 A29 -0.04656 0.03555 0.000001000.00000 46 A30 -0.01851 0.01917 0.000001000.00000 47 D1 0.05575 -0.05521 0.000001000.00000 48 D2 0.05311 -0.07785 0.000001000.00000 49 D3 0.16697 -0.11056 0.000001000.00000 50 D4 0.16433 -0.13321 0.000001000.00000 51 D5 -0.01291 0.07463 0.000001000.00000 52 D6 -0.01555 0.05198 0.000001000.00000 53 D7 -0.00001 0.00000 0.000001000.00000 54 D8 0.00086 0.00183 0.000001000.00000 55 D9 0.01204 -0.00315 0.000001000.00000 56 D10 -0.01205 0.00314 0.000001000.00000 57 D11 -0.01117 0.00497 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 -0.00087 -0.00184 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.01118 -0.00499 0.000001000.00000 62 D16 0.05316 -0.04292 0.000001000.00000 63 D17 0.16508 -0.10282 0.000001000.00000 64 D18 -0.01505 0.00797 0.000001000.00000 65 D19 0.05183 -0.02021 0.000001000.00000 66 D20 0.16375 -0.08011 0.000001000.00000 67 D21 -0.01638 0.03068 0.000001000.00000 68 D22 0.00001 -0.00001 0.000001000.00000 69 D23 0.00048 0.00873 0.000001000.00000 70 D24 0.01182 0.00659 0.000001000.00000 71 D25 -0.01182 -0.00661 0.000001000.00000 72 D26 -0.01134 0.00213 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 -0.00048 -0.00875 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01134 -0.00214 0.000001000.00000 77 D31 -0.05318 0.04293 0.000001000.00000 78 D32 -0.05183 0.02022 0.000001000.00000 79 D33 0.01504 -0.00797 0.000001000.00000 80 D34 0.01639 -0.03068 0.000001000.00000 81 D35 -0.16509 0.10283 0.000001000.00000 82 D36 -0.16375 0.08011 0.000001000.00000 83 D37 -0.05574 0.05521 0.000001000.00000 84 D38 0.01292 -0.07462 0.000001000.00000 85 D39 -0.16696 0.11056 0.000001000.00000 86 D40 -0.05310 0.07787 0.000001000.00000 87 D41 0.01555 -0.05197 0.000001000.00000 88 D42 -0.16433 0.13322 0.000001000.00000 RFO step: Lambda0=2.302280663D-07 Lambda=-2.91067145D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00280876 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61280 -0.00065 0.00000 -0.00100 -0.00100 2.61180 R2 4.02564 0.00053 0.00000 0.00620 0.00620 4.03185 R3 2.02979 -0.00011 0.00000 -0.00026 -0.00026 2.02953 R4 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R5 2.61168 -0.00089 0.00000 -0.00091 -0.00091 2.61077 R6 2.03394 0.00001 0.00000 0.00029 0.00029 2.03423 R7 4.03372 0.00080 0.00000 0.00482 0.00482 4.03853 R8 2.02985 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R9 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R10 2.61168 -0.00089 0.00000 -0.00091 -0.00091 2.61077 R11 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R12 2.02985 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R13 2.61281 -0.00065 0.00000 -0.00100 -0.00100 2.61181 R14 2.03394 0.00001 0.00000 0.00029 0.00029 2.03423 R15 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R16 2.02979 -0.00011 0.00000 -0.00026 -0.00026 2.02953 A1 1.80716 0.00011 0.00000 -0.00123 -0.00123 1.80593 A2 2.08829 -0.00012 0.00000 0.00009 0.00009 2.08837 A3 2.07276 -0.00002 0.00000 0.00028 0.00028 2.07303 A4 1.76679 0.00000 0.00000 -0.00207 -0.00207 1.76472 A5 1.59431 0.00010 0.00000 0.00124 0.00124 1.59555 A6 2.00054 0.00003 0.00000 0.00079 0.00079 2.00133 A7 2.12394 -0.00027 0.00000 -0.00208 -0.00208 2.12186 A8 2.05114 0.00005 0.00000 0.00017 0.00017 2.05130 A9 2.04982 0.00014 0.00000 0.00083 0.00083 2.05065 A10 1.80568 0.00008 0.00000 -0.00096 -0.00097 1.80471 A11 2.08645 -0.00004 0.00000 0.00072 0.00072 2.08717 A12 2.07630 -0.00006 0.00000 0.00004 0.00004 2.07634 A13 1.75968 0.00019 0.00000 -0.00071 -0.00071 1.75897 A14 1.59976 -0.00022 0.00000 -0.00180 -0.00180 1.59795 A15 2.00076 0.00007 0.00000 0.00100 0.00100 2.00176 A16 1.80567 0.00008 0.00000 -0.00096 -0.00097 1.80470 A17 1.59977 -0.00022 0.00000 -0.00180 -0.00180 1.59797 A18 1.75967 0.00019 0.00000 -0.00071 -0.00071 1.75896 A19 2.07630 -0.00006 0.00000 0.00004 0.00004 2.07633 A20 2.08646 -0.00004 0.00000 0.00073 0.00072 2.08718 A21 2.00076 0.00007 0.00000 0.00100 0.00100 2.00176 A22 2.12394 -0.00027 0.00000 -0.00208 -0.00208 2.12186 A23 2.04981 0.00014 0.00000 0.00083 0.00083 2.05065 A24 2.05114 0.00005 0.00000 0.00017 0.00017 2.05131 A25 1.80716 0.00011 0.00000 -0.00123 -0.00123 1.80593 A26 1.59430 0.00010 0.00000 0.00124 0.00124 1.59554 A27 1.76680 0.00000 0.00000 -0.00207 -0.00207 1.76473 A28 2.07277 -0.00002 0.00000 0.00028 0.00028 2.07305 A29 2.08828 -0.00012 0.00000 0.00009 0.00008 2.08836 A30 2.00054 0.00003 0.00000 0.00079 0.00079 2.00132 D1 1.12628 -0.00004 0.00000 0.00340 0.00340 1.12968 D2 -1.64584 0.00013 0.00000 0.00649 0.00648 -1.63936 D3 3.07351 -0.00003 0.00000 -0.00001 -0.00001 3.07349 D4 0.30138 0.00014 0.00000 0.00307 0.00307 0.30445 D5 -0.60499 -0.00023 0.00000 0.00256 0.00256 -0.60242 D6 2.90607 -0.00006 0.00000 0.00565 0.00565 2.91172 D7 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D8 -2.09530 -0.00003 0.00000 -0.00045 -0.00045 -2.09574 D9 2.17309 -0.00009 0.00000 -0.00129 -0.00129 2.17180 D10 -2.17325 0.00009 0.00000 0.00129 0.00129 -2.17197 D11 2.01471 0.00006 0.00000 0.00084 0.00084 2.01555 D12 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D13 2.09513 0.00003 0.00000 0.00044 0.00044 2.09558 D14 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D15 -2.01488 -0.00006 0.00000 -0.00085 -0.00085 -2.01572 D16 -1.12546 0.00006 0.00000 -0.00353 -0.00353 -1.12899 D17 -3.06190 -0.00021 0.00000 -0.00232 -0.00231 -3.06422 D18 0.61259 -0.00018 0.00000 -0.00624 -0.00624 0.60635 D19 1.64693 -0.00013 0.00000 -0.00675 -0.00675 1.64018 D20 -0.28951 -0.00040 0.00000 -0.00553 -0.00553 -0.29504 D21 -2.89820 -0.00037 0.00000 -0.00946 -0.00946 -2.90767 D22 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D23 2.10017 -0.00011 0.00000 -0.00066 -0.00066 2.09951 D24 -2.16762 -0.00006 0.00000 -0.00012 -0.00012 -2.16774 D25 2.16746 0.00007 0.00000 0.00012 0.00012 2.16758 D26 -2.01548 -0.00004 0.00000 -0.00054 -0.00054 -2.01602 D27 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D28 -2.10033 0.00011 0.00000 0.00066 0.00065 -2.09968 D29 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00009 D30 2.01532 0.00005 0.00000 0.00053 0.00053 2.01585 D31 1.12553 -0.00006 0.00000 0.00353 0.00353 1.12906 D32 -1.64686 0.00013 0.00000 0.00675 0.00675 -1.64011 D33 -0.61252 0.00018 0.00000 0.00624 0.00624 -0.60628 D34 2.89827 0.00037 0.00000 0.00946 0.00946 2.90773 D35 3.06196 0.00021 0.00000 0.00231 0.00231 3.06427 D36 0.28957 0.00040 0.00000 0.00553 0.00553 0.29510 D37 -1.12621 0.00004 0.00000 -0.00340 -0.00340 -1.12960 D38 0.60505 0.00023 0.00000 -0.00256 -0.00256 0.60249 D39 -3.07344 0.00003 0.00000 0.00001 0.00001 -3.07343 D40 1.64592 -0.00013 0.00000 -0.00649 -0.00648 1.63943 D41 -2.90601 0.00006 0.00000 -0.00565 -0.00565 -2.91166 D42 -0.30132 -0.00014 0.00000 -0.00307 -0.00307 -0.30439 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.011723 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-1.445154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239619 1.019275 -1.287499 2 6 0 1.220990 0.616947 -0.401350 3 6 0 1.336537 -0.699617 0.001170 4 6 0 -0.477823 -1.050487 1.074567 5 6 0 -1.137053 0.160960 0.993813 6 6 0 -1.571697 0.669086 -0.215780 7 1 0 0.138006 2.060318 -1.531097 8 1 0 1.660400 1.370019 0.229990 9 1 0 -1.002483 0.855031 1.805567 10 1 0 -1.916947 -0.014020 -0.969591 11 1 0 -2.024697 1.642205 -0.251369 12 1 0 -0.060454 0.344825 -2.067970 13 1 0 2.064493 -0.964761 0.744963 14 1 0 1.106871 -1.480115 -0.700233 15 1 0 -0.757071 -1.840504 0.402419 16 1 0 -0.090986 -1.381682 2.020145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382106 0.000000 3 C 2.412154 1.381562 0.000000 4 C 3.221490 2.800827 2.137099 0.000000 5 C 2.799342 2.777547 2.800817 1.381560 0.000000 6 C 2.133561 2.799331 3.221528 2.412155 1.382108 7 H 1.073981 2.128967 3.376619 4.104368 3.407125 8 H 2.108178 1.076470 2.107282 3.338286 3.141813 9 H 3.337192 3.141814 3.338231 2.107279 1.076470 10 H 2.412373 3.250795 3.463752 2.706275 2.119860 11 H 2.566853 3.407071 4.104363 3.376613 2.128961 12 H 1.074274 2.119852 2.706249 3.463616 3.250752 13 H 3.376014 2.127753 1.073988 2.565025 3.402803 14 H 2.709975 2.121326 1.074193 2.417799 3.255474 15 H 3.468076 3.255432 2.417813 1.074193 2.121319 16 H 4.100537 3.402857 2.565013 1.073988 2.127759 6 7 8 9 10 6 C 0.000000 7 H 2.566840 0.000000 8 H 3.337135 2.428091 0.000000 9 H 2.108180 3.726494 3.136655 0.000000 10 H 1.074273 2.973382 4.018952 3.048442 0.000000 11 H 1.073981 2.547510 3.726357 2.428076 1.808462 12 H 2.412387 1.808463 3.048440 4.018958 2.186727 13 H 4.100532 4.247694 2.424807 3.720600 4.437958 14 H 3.468212 3.763470 3.048766 4.022601 3.371271 15 H 2.709950 4.444779 4.022606 3.048764 2.561985 16 H 3.376021 4.950871 3.720735 2.424821 3.760739 11 12 13 14 15 11 H 0.000000 12 H 2.973464 0.000000 13 H 4.950800 3.760720 0.000000 14 H 4.444894 2.561984 1.808652 0.000000 15 H 3.763453 3.371018 2.974136 2.195450 0.000000 16 H 4.247694 4.437842 2.538898 2.974056 1.808653 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 1.066733 1.206315 -0.178403 2 6 0 1.388773 0.000058 0.414431 3 6 0 1.068596 -1.205838 -0.178877 4 6 0 -1.068502 -1.205896 -0.178950 5 6 0 -1.388774 -0.000062 0.414430 6 6 0 -1.066827 1.206258 -0.178330 7 1 0 1.273694 2.124565 0.338724 8 1 0 1.568327 -0.000483 1.475821 9 1 0 -1.568328 -0.000684 1.475820 10 1 0 -1.093441 1.279386 -1.249781 11 1 0 -1.273816 2.124450 0.338887 12 1 0 1.093286 1.279351 -1.249862 13 1 0 1.269510 -2.123126 0.342339 14 1 0 1.097803 -1.282629 -1.249924 15 1 0 -1.097647 -1.282596 -1.250005 16 1 0 -1.269388 -2.123240 0.342178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356095 3.7680346 2.3845380 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 228.9327871241 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) = -231.602791216 A.U. after 10 cycles Convg = 0.9497D-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 0.000021289 0.000074587 0.000099852 2 6 0.000241660 -0.000559451 -0.000408729 3 6 0.000566610 0.000627791 0.000194036 4 6 -0.000260160 0.000467798 0.000682956 5 6 -0.000299525 -0.000663763 -0.000088847 6 6 0.000055343 0.000081318 0.000079725 7 1 0.000086536 -0.000008207 -0.000011551 8 1 -0.000273118 -0.000068605 0.000050886 9 1 0.000183114 0.000019689 -0.000219094 10 1 -0.000153150 0.000007798 0.000061841 11 1 -0.000046589 -0.000034099 0.000066361 12 1 0.000118199 0.000060834 -0.000099340 13 1 0.000251842 -0.000048275 -0.000279428 14 1 -0.000232776 0.000072281 -0.000007365 15 1 0.000076304 0.000131467 -0.000189668 16 1 -0.000335579 -0.000161163 0.000068366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682956 RMS 0.000260375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000685956 RMS 0.000144793 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21903 0.00600 0.01418 0.01423 0.01558 Eigenvalues --- 0.02062 0.04143 0.04781 0.05318 0.06243 Eigenvalues --- 0.06282 0.06464 0.06653 0.06704 0.07151 Eigenvalues --- 0.07836 0.07882 0.08263 0.08287 0.08697 Eigenvalues --- 0.09885 0.10272 0.14975 0.14977 0.15815 Eigenvalues --- 0.15933 0.19260 0.25722 0.36019 0.36030 Eigenvalues --- 0.36030 0.36051 0.36057 0.36057 0.36075 Eigenvalues --- 0.36176 0.36367 0.37357 0.39328 0.41090 Eigenvalues --- 0.41580 0.464381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60406 -0.55428 -0.18312 -0.18312 0.17551 R5 D4 D42 D3 D39 1 0.17550 -0.13399 0.13397 -0.11197 0.11195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 -0.18312 -0.00033 -0.21903 2 R2 -0.57872 0.60406 0.00000 0.00600 3 R3 0.00420 0.00043 0.00012 0.01418 4 R4 0.00348 0.00014 0.00000 0.01423 5 R5 -0.06453 0.17550 0.00033 0.01558 6 R6 0.00000 -0.01766 0.00000 0.02062 7 R7 0.58015 -0.55428 0.00000 0.04143 8 R8 -0.00417 0.00311 -0.00015 0.04781 9 R9 -0.00345 0.00015 0.00000 0.05318 10 R10 -0.06453 0.17551 -0.00004 0.06243 11 R11 -0.00345 0.00015 0.00000 0.06282 12 R12 -0.00417 0.00311 0.00000 0.06464 13 R13 0.06469 -0.18312 0.00000 0.06653 14 R14 0.00000 -0.01766 0.00001 0.06704 15 R15 0.00348 0.00014 0.00003 0.07151 16 R16 0.00420 0.00043 0.00008 0.07836 17 A1 0.10762 -0.10397 0.00000 0.07882 18 A2 -0.04626 0.03462 0.00002 0.08263 19 A3 -0.02070 0.03218 0.00000 0.08287 20 A4 0.04613 0.00573 0.00000 0.08697 21 A5 0.00974 -0.06302 0.00001 0.09885 22 A6 -0.01845 0.01672 0.00003 0.10272 23 A7 0.00014 0.04748 0.00002 0.14975 24 A8 -0.00989 -0.01865 0.00000 0.14977 25 A9 0.00993 -0.01992 0.00056 0.15815 26 A10 -0.10870 0.09124 0.00000 0.15933 27 A11 0.04560 -0.04456 0.00000 0.19260 28 A12 0.02063 -0.00806 0.00076 0.25722 29 A13 -0.04615 0.01775 0.00000 0.36019 30 A14 -0.00843 0.00711 0.00000 0.36030 31 A15 0.01825 -0.00698 0.00000 0.36030 32 A16 -0.10869 0.09124 0.00000 0.36051 33 A17 -0.00844 0.00710 0.00000 0.36057 34 A18 -0.04615 0.01776 0.00000 0.36057 35 A19 0.02062 -0.00805 -0.00003 0.36075 36 A20 0.04560 -0.04457 -0.00001 0.36176 37 A21 0.01826 -0.00698 0.00000 0.36367 38 A22 0.00013 0.04749 -0.00025 0.37357 39 A23 0.00993 -0.01993 0.00000 0.39328 40 A24 -0.00989 -0.01865 0.00040 0.41090 41 A25 0.10763 -0.10399 0.00000 0.41580 42 A26 0.00973 -0.06300 -0.00068 0.46438 43 A27 0.04613 0.00572 0.000001000.00000 44 A28 -0.02070 0.03217 0.000001000.00000 45 A29 -0.04626 0.03463 0.000001000.00000 46 A30 -0.01845 0.01672 0.000001000.00000 47 D1 0.05575 -0.06242 0.000001000.00000 48 D2 0.05318 -0.08443 0.000001000.00000 49 D3 0.16694 -0.11197 0.000001000.00000 50 D4 0.16438 -0.13399 0.000001000.00000 51 D5 -0.01303 0.06368 0.000001000.00000 52 D6 -0.01560 0.04167 0.000001000.00000 53 D7 -0.00001 0.00004 0.000001000.00000 54 D8 0.00072 0.00227 0.000001000.00000 55 D9 0.01183 -0.00113 0.000001000.00000 56 D10 -0.01184 0.00122 0.000001000.00000 57 D11 -0.01111 0.00345 0.000001000.00000 58 D12 0.00000 0.00004 0.000001000.00000 59 D13 -0.00073 -0.00218 0.000001000.00000 60 D14 0.00000 0.00005 0.000001000.00000 61 D15 0.01112 -0.00335 0.000001000.00000 62 D16 0.05362 -0.03636 0.000001000.00000 63 D17 0.16541 -0.10114 0.000001000.00000 64 D18 -0.01483 0.02423 0.000001000.00000 65 D19 0.05215 -0.01410 0.000001000.00000 66 D20 0.16394 -0.07888 0.000001000.00000 67 D21 -0.01630 0.04649 0.000001000.00000 68 D22 0.00001 0.00004 0.000001000.00000 69 D23 0.00048 0.00930 0.000001000.00000 70 D24 0.01173 0.00588 0.000001000.00000 71 D25 -0.01172 -0.00580 0.000001000.00000 72 D26 -0.01124 0.00347 0.000001000.00000 73 D27 0.00000 0.00004 0.000001000.00000 74 D28 -0.00048 -0.00921 0.000001000.00000 75 D29 0.00000 0.00005 0.000001000.00000 76 D30 0.01124 -0.00337 0.000001000.00000 77 D31 -0.05363 0.03632 0.000001000.00000 78 D32 -0.05215 0.01406 0.000001000.00000 79 D33 0.01482 -0.02426 0.000001000.00000 80 D34 0.01630 -0.04652 0.000001000.00000 81 D35 -0.16542 0.10112 0.000001000.00000 82 D36 -0.16393 0.07886 0.000001000.00000 83 D37 -0.05573 0.06238 0.000001000.00000 84 D38 0.01304 -0.06371 0.000001000.00000 85 D39 -0.16694 0.11195 0.000001000.00000 86 D40 -0.05318 0.08440 0.000001000.00000 87 D41 0.01559 -0.04169 0.000001000.00000 88 D42 -0.16438 0.13397 0.000001000.00000 RFO step: Lambda0=5.024746027D-07 Lambda=-1.44856061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178532 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61180 -0.00006 0.00000 -0.00060 -0.00060 2.61121 R2 4.03185 0.00023 0.00000 0.00842 0.00842 4.04026 R3 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02943 R4 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R5 2.61077 -0.00044 0.00000 -0.00069 -0.00069 2.61008 R6 2.03423 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R7 4.03853 0.00069 0.00000 0.00790 0.00790 4.04643 R8 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R9 2.02993 0.00000 0.00000 -0.00004 -0.00004 2.02989 R10 2.61077 -0.00044 0.00000 -0.00069 -0.00069 2.61008 R11 2.02993 0.00000 0.00000 -0.00004 -0.00004 2.02990 R12 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R13 2.61181 -0.00006 0.00000 -0.00060 -0.00060 2.61121 R14 2.03423 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R15 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R16 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02943 A1 1.80593 0.00001 0.00000 -0.00182 -0.00182 1.80411 A2 2.08837 -0.00006 0.00000 0.00030 0.00029 2.08867 A3 2.07303 0.00000 0.00000 0.00082 0.00082 2.07385 A4 1.76472 0.00008 0.00000 -0.00131 -0.00131 1.76341 A5 1.59555 0.00006 0.00000 -0.00048 -0.00048 1.59507 A6 2.00133 -0.00001 0.00000 0.00080 0.00080 2.00212 A7 2.12186 0.00027 0.00000 0.00142 0.00142 2.12328 A8 2.05130 -0.00015 0.00000 -0.00077 -0.00077 2.05053 A9 2.05065 -0.00014 0.00000 -0.00053 -0.00053 2.05012 A10 1.80471 -0.00005 0.00000 -0.00170 -0.00170 1.80301 A11 2.08717 0.00002 0.00000 0.00117 0.00117 2.08833 A12 2.07634 -0.00008 0.00000 -0.00036 -0.00036 2.07598 A13 1.75897 0.00026 0.00000 0.00092 0.00092 1.75989 A14 1.59795 -0.00012 0.00000 -0.00263 -0.00263 1.59532 A15 2.00176 0.00002 0.00000 0.00089 0.00089 2.00265 A16 1.80470 -0.00005 0.00000 -0.00170 -0.00170 1.80300 A17 1.59797 -0.00012 0.00000 -0.00263 -0.00263 1.59534 A18 1.75896 0.00026 0.00000 0.00091 0.00091 1.75987 A19 2.07633 -0.00008 0.00000 -0.00036 -0.00036 2.07597 A20 2.08718 0.00002 0.00000 0.00117 0.00117 2.08835 A21 2.00176 0.00002 0.00000 0.00089 0.00089 2.00265 A22 2.12186 0.00027 0.00000 0.00142 0.00142 2.12328 A23 2.05065 -0.00014 0.00000 -0.00053 -0.00053 2.05012 A24 2.05131 -0.00015 0.00000 -0.00077 -0.00077 2.05053 A25 1.80593 0.00001 0.00000 -0.00181 -0.00181 1.80412 A26 1.59554 0.00006 0.00000 -0.00049 -0.00049 1.59505 A27 1.76473 0.00008 0.00000 -0.00130 -0.00130 1.76343 A28 2.07305 0.00000 0.00000 0.00082 0.00082 2.07387 A29 2.08836 -0.00006 0.00000 0.00029 0.00029 2.08865 A30 2.00132 -0.00001 0.00000 0.00080 0.00080 2.00212 D1 1.12968 -0.00009 0.00000 0.00287 0.00287 1.13255 D2 -1.63936 0.00000 0.00000 0.00263 0.00263 -1.63673 D3 3.07349 -0.00002 0.00000 0.00010 0.00010 3.07359 D4 0.30445 0.00008 0.00000 -0.00014 -0.00014 0.30431 D5 -0.60242 -0.00017 0.00000 0.00425 0.00425 -0.59817 D6 2.91172 -0.00007 0.00000 0.00401 0.00401 2.91574 D7 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D8 -2.09574 -0.00001 0.00000 -0.00043 -0.00043 -2.09617 D9 2.17180 -0.00003 0.00000 -0.00098 -0.00098 2.17083 D10 -2.17197 0.00003 0.00000 0.00095 0.00094 -2.17102 D11 2.01555 0.00001 0.00000 0.00053 0.00053 2.01608 D12 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D13 2.09558 0.00002 0.00000 0.00039 0.00039 2.09597 D14 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D15 -2.01572 -0.00001 0.00000 -0.00057 -0.00057 -2.01629 D16 -1.12899 0.00012 0.00000 -0.00291 -0.00291 -1.13190 D17 -3.06422 -0.00017 0.00000 -0.00341 -0.00341 -3.06763 D18 0.60635 -0.00008 0.00000 -0.00719 -0.00719 0.59916 D19 1.64018 0.00003 0.00000 -0.00272 -0.00272 1.63746 D20 -0.29504 -0.00027 0.00000 -0.00323 -0.00323 -0.29827 D21 -2.90767 -0.00017 0.00000 -0.00700 -0.00700 -2.91467 D22 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D23 2.09951 -0.00013 0.00000 -0.00145 -0.00144 2.09807 D24 -2.16774 -0.00010 0.00000 -0.00102 -0.00101 -2.16875 D25 2.16758 0.00011 0.00000 0.00098 0.00098 2.16856 D26 -2.01602 -0.00002 0.00000 -0.00045 -0.00045 -2.01647 D27 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D28 -2.09968 0.00013 0.00000 0.00141 0.00141 -2.09827 D29 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00010 D30 2.01585 0.00002 0.00000 0.00041 0.00041 2.01626 D31 1.12906 -0.00012 0.00000 0.00293 0.00293 1.13199 D32 -1.64011 -0.00003 0.00000 0.00274 0.00274 -1.63737 D33 -0.60628 0.00008 0.00000 0.00720 0.00720 -0.59909 D34 2.90773 0.00017 0.00000 0.00701 0.00701 2.91474 D35 3.06427 0.00017 0.00000 0.00342 0.00342 3.06769 D36 0.29510 0.00027 0.00000 0.00323 0.00323 0.29833 D37 -1.12960 0.00009 0.00000 -0.00285 -0.00286 -1.13246 D38 0.60249 0.00017 0.00000 -0.00424 -0.00424 0.59825 D39 -3.07343 0.00002 0.00000 -0.00009 -0.00009 -3.07353 D40 1.63943 0.00000 0.00000 -0.00262 -0.00262 1.63682 D41 -2.91166 0.00007 0.00000 -0.00400 -0.00400 -2.91566 D42 -0.30439 -0.00008 0.00000 0.00014 0.00014 -0.30425 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.006054 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-6.989156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241398 1.019281 -1.288924 2 6 0 1.220803 0.616918 -0.401110 3 6 0 1.338591 -0.699317 0.000580 4 6 0 -0.479322 -1.050880 1.076063 5 6 0 -1.136755 0.161021 0.993770 6 6 0 -1.573698 0.668374 -0.214959 7 1 0 0.138832 2.060451 -1.531332 8 1 0 1.657196 1.370086 0.232023 9 1 0 -0.999346 0.856311 1.803861 10 1 0 -1.918538 -0.014616 -0.969063 11 1 0 -2.025287 1.642080 -0.250734 12 1 0 -0.059137 0.344762 -2.069158 13 1 0 2.067224 -0.964942 0.743461 14 1 0 1.105940 -1.479510 -0.700150 15 1 0 -0.756766 -1.839651 0.401737 16 1 0 -0.093431 -1.382889 2.021681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381790 0.000000 3 C 2.412515 1.381196 0.000000 4 C 3.224619 2.802502 2.141277 0.000000 5 C 2.801180 2.776979 2.802489 1.381193 0.000000 6 C 2.138016 2.801167 3.224664 2.412515 1.381793 7 H 1.073926 2.128815 3.376758 4.106216 3.407506 8 H 2.107327 1.076363 2.106538 3.337393 3.138194 9 H 3.336364 3.138195 3.337327 2.106536 1.076363 10 H 2.415901 3.252210 3.466686 2.706978 2.120081 11 H 2.569743 3.407443 4.106211 3.376749 2.128806 12 H 1.074273 2.120071 2.706946 3.466524 3.252161 13 H 3.376591 2.128086 1.073935 2.569612 3.405280 14 H 2.708882 2.120761 1.074174 2.419031 3.254287 15 H 3.468164 3.254239 2.419051 1.074174 2.120751 16 H 4.103978 3.405342 2.569593 1.073934 2.128094 6 7 8 9 10 6 C 0.000000 7 H 2.569724 0.000000 8 H 3.336296 2.427232 0.000000 9 H 2.107329 3.724100 3.129195 0.000000 10 H 1.074273 2.975705 4.018194 3.048366 0.000000 11 H 1.073926 2.549191 3.723938 2.427211 1.808876 12 H 2.415921 1.808878 3.048363 4.018203 2.190145 13 H 4.103974 4.248103 2.425293 3.720922 4.440963 14 H 3.468324 3.762643 3.048446 4.019746 3.371304 15 H 2.708852 4.444058 4.019755 3.048444 2.561164 16 H 3.376600 4.953225 3.721081 2.425313 3.761348 11 12 13 14 15 11 H 0.000000 12 H 2.975810 0.000000 13 H 4.953144 3.761324 0.000000 14 H 4.444196 2.561162 1.809104 0.000000 15 H 3.762621 3.371004 2.976039 2.193975 0.000000 16 H 4.248103 4.440824 2.544986 2.975935 1.809106 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 1.068952 1.206438 -0.178563 2 6 0 1.388489 0.000005 0.414531 3 6 0 1.070694 -1.206076 -0.178828 4 6 0 -1.070583 -1.206146 -0.178916 5 6 0 -1.388490 -0.000139 0.414530 6 6 0 -1.069064 1.206369 -0.178475 7 1 0 1.274521 2.124440 0.339442 8 1 0 1.564597 -0.000333 1.476389 9 1 0 -1.564598 -0.000572 1.476388 10 1 0 -1.095164 1.279832 -1.249915 11 1 0 -1.274671 2.124303 0.339638 12 1 0 1.094982 1.279789 -1.250013 13 1 0 1.272568 -2.123662 0.341382 14 1 0 1.097079 -1.281372 -1.250035 15 1 0 -1.096897 -1.281331 -1.250133 16 1 0 -1.272418 -2.123799 0.341188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344903 3.7621309 2.3820278 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 228.8694730858 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) = -231.602799399 A.U. after 10 cycles Convg = 0.7950D-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 -0.000387711 -0.000041106 0.000258988 2 6 0.000335074 -0.000419193 -0.000266341 3 6 0.000191803 0.000450866 0.000128511 4 6 -0.000101034 0.000394071 0.000301532 5 6 -0.000258587 -0.000533415 0.000084357 6 6 0.000403710 0.000112082 -0.000209164 7 1 0.000087213 -0.000013122 -0.000039920 8 1 -0.000060399 0.000005723 -0.000006434 9 1 0.000019685 0.000021133 -0.000053723 10 1 -0.000177586 0.000026964 0.000085767 11 1 -0.000069585 -0.000043633 0.000051721 12 1 0.000143841 0.000089954 -0.000105171 13 1 0.000157745 -0.000021248 -0.000199573 14 1 -0.000032537 0.000032429 -0.000027563 15 1 -0.000017943 0.000034525 -0.000035355 16 1 -0.000233690 -0.000096031 0.000032367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533415 RMS 0.000199489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000516017 RMS 0.000100243 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21852 0.00600 0.01426 0.01602 0.01961 Eigenvalues --- 0.02062 0.04132 0.04998 0.05313 0.06289 Eigenvalues --- 0.06291 0.06460 0.06642 0.06691 0.07222 Eigenvalues --- 0.07801 0.07880 0.08238 0.08284 0.08698 Eigenvalues --- 0.09873 0.10290 0.14477 0.14980 0.14981 Eigenvalues --- 0.15904 0.19254 0.23861 0.36018 0.36030 Eigenvalues --- 0.36030 0.36051 0.36057 0.36057 0.36074 Eigenvalues --- 0.36184 0.36367 0.37181 0.39331 0.40661 Eigenvalues --- 0.41583 0.462401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60660 -0.55706 0.18096 0.18095 -0.17910 R5 D4 D42 D3 D39 1 -0.17909 0.12598 -0.12587 0.11380 -0.11368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06469 0.18095 0.00045 -0.21852 2 R2 -0.57885 -0.55706 0.00000 0.00600 3 R3 0.00420 -0.00087 0.00000 0.01426 4 R4 0.00347 -0.00028 -0.00005 0.01602 5 R5 -0.06456 -0.17909 0.00008 0.01961 6 R6 0.00000 0.01745 0.00000 0.02062 7 R7 0.57995 0.60660 0.00000 0.04132 8 R8 -0.00417 -0.00359 -0.00006 0.04998 9 R9 -0.00345 -0.00024 0.00000 0.05313 10 R10 -0.06456 -0.17910 0.00002 0.06289 11 R11 -0.00345 -0.00023 0.00000 0.06291 12 R12 -0.00417 -0.00359 0.00000 0.06460 13 R13 0.06469 0.18096 0.00000 0.06642 14 R14 0.00000 0.01745 0.00006 0.06691 15 R15 0.00348 -0.00029 -0.00002 0.07222 16 R16 0.00420 -0.00087 0.00009 0.07801 17 A1 0.10776 0.09874 0.00000 0.07880 18 A2 -0.04596 -0.03412 0.00003 0.08238 19 A3 -0.02048 -0.02804 0.00000 0.08284 20 A4 0.04611 -0.00800 0.00000 0.08698 21 A5 0.00955 0.05567 0.00000 0.09873 22 A6 -0.01829 -0.01304 0.00006 0.10290 23 A7 0.00010 -0.03998 0.00058 0.14477 24 A8 -0.00990 0.01649 0.00001 0.14980 25 A9 0.00995 0.01802 0.00000 0.14981 26 A10 -0.10859 -0.09758 0.00000 0.15904 27 A11 0.04550 0.04600 0.00000 0.19254 28 A12 0.02028 0.00969 0.00032 0.23861 29 A13 -0.04605 -0.01513 0.00000 0.36018 30 A14 -0.00857 -0.01653 0.00000 0.36030 31 A15 0.01808 0.01013 0.00000 0.36030 32 A16 -0.10858 -0.09761 -0.00003 0.36051 33 A17 -0.00858 -0.01648 0.00000 0.36057 34 A18 -0.04605 -0.01519 0.00000 0.36057 35 A19 0.02028 0.00965 -0.00004 0.36074 36 A20 0.04550 0.04604 -0.00003 0.36184 37 A21 0.01808 0.01014 0.00000 0.36367 38 A22 0.00009 -0.03999 -0.00007 0.37181 39 A23 0.00995 0.01802 0.00000 0.39331 40 A24 -0.00990 0.01649 0.00027 0.40661 41 A25 0.10777 0.09877 0.00000 0.41583 42 A26 0.00954 0.05561 -0.00037 0.46240 43 A27 0.04611 -0.00794 0.000001000.00000 44 A28 -0.02049 -0.02801 0.000001000.00000 45 A29 -0.04596 -0.03416 0.000001000.00000 46 A30 -0.01828 -0.01304 0.000001000.00000 47 D1 0.05550 0.07056 0.000001000.00000 48 D2 0.05306 0.08274 0.000001000.00000 49 D3 0.16685 0.11380 0.000001000.00000 50 D4 0.16441 0.12598 0.000001000.00000 51 D5 -0.01329 -0.04516 0.000001000.00000 52 D6 -0.01573 -0.03298 0.000001000.00000 53 D7 -0.00001 -0.00020 0.000001000.00000 54 D8 0.00070 -0.00348 0.000001000.00000 55 D9 0.01175 -0.00181 0.000001000.00000 56 D10 -0.01176 0.00139 0.000001000.00000 57 D11 -0.01105 -0.00188 0.000001000.00000 58 D12 0.00000 -0.00021 0.000001000.00000 59 D13 -0.00071 0.00305 0.000001000.00000 60 D14 0.00000 -0.00023 0.000001000.00000 61 D15 0.01105 0.00144 0.000001000.00000 62 D16 0.05385 0.02890 0.000001000.00000 63 D17 0.16568 0.09435 0.000001000.00000 64 D18 -0.01466 -0.04597 0.000001000.00000 65 D19 0.05226 0.01641 0.000001000.00000 66 D20 0.16409 0.08186 0.000001000.00000 67 D21 -0.01626 -0.05846 0.000001000.00000 68 D22 0.00001 -0.00019 0.000001000.00000 69 D23 0.00061 -0.01111 0.000001000.00000 70 D24 0.01176 -0.00620 0.000001000.00000 71 D25 -0.01175 0.00580 0.000001000.00000 72 D26 -0.01115 -0.00512 0.000001000.00000 73 D27 0.00000 -0.00021 0.000001000.00000 74 D28 -0.00060 0.01069 0.000001000.00000 75 D29 0.00000 -0.00022 0.000001000.00000 76 D30 0.01115 0.00468 0.000001000.00000 77 D31 -0.05386 -0.02872 0.000001000.00000 78 D32 -0.05226 -0.01623 0.000001000.00000 79 D33 0.01465 0.04611 0.000001000.00000 80 D34 0.01626 0.05860 0.000001000.00000 81 D35 -0.16569 -0.09424 0.000001000.00000 82 D36 -0.16408 -0.08175 0.000001000.00000 83 D37 -0.05548 -0.07037 0.000001000.00000 84 D38 0.01330 0.04531 0.000001000.00000 85 D39 -0.16684 -0.11368 0.000001000.00000 86 D40 -0.05306 -0.08255 0.000001000.00000 87 D41 0.01572 0.03313 0.000001000.00000 88 D42 -0.16441 -0.12587 0.000001000.00000 RFO step: Lambda0=9.187079446D-07 Lambda=-4.03639793D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104003 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 0.00005 0.00000 -0.00047 -0.00047 2.61074 R2 4.04026 0.00000 0.00000 0.00379 0.00379 4.04405 R3 2.02943 -0.00001 0.00000 -0.00005 -0.00005 2.02938 R4 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R5 2.61008 -0.00032 0.00000 -0.00011 -0.00011 2.60997 R6 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R7 4.04643 0.00052 0.00000 0.00212 0.00212 4.04855 R8 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02936 R9 2.02989 0.00000 0.00000 0.00004 0.00004 2.02994 R10 2.61008 -0.00032 0.00000 -0.00011 -0.00011 2.60997 R11 2.02990 0.00000 0.00000 0.00004 0.00004 2.02994 R12 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02936 R13 2.61121 0.00005 0.00000 -0.00047 -0.00047 2.61074 R14 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R15 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R16 2.02943 -0.00001 0.00000 -0.00005 -0.00005 2.02938 A1 1.80411 0.00007 0.00000 -0.00015 -0.00015 1.80396 A2 2.08867 -0.00006 0.00000 -0.00030 -0.00030 2.08837 A3 2.07385 -0.00001 0.00000 0.00040 0.00040 2.07425 A4 1.76341 0.00007 0.00000 0.00009 0.00009 1.76350 A5 1.59507 0.00005 0.00000 -0.00008 -0.00008 1.59499 A6 2.00212 -0.00002 0.00000 -0.00001 -0.00001 2.00211 A7 2.12328 0.00007 0.00000 0.00030 0.00030 2.12357 A8 2.05053 -0.00006 0.00000 -0.00013 -0.00013 2.05040 A9 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05031 A10 1.80301 0.00000 0.00000 0.00015 0.00015 1.80316 A11 2.08833 -0.00002 0.00000 0.00001 0.00001 2.08834 A12 2.07598 -0.00005 0.00000 -0.00035 -0.00035 2.07563 A13 1.75989 0.00019 0.00000 0.00157 0.00157 1.76146 A14 1.59532 -0.00005 0.00000 -0.00087 -0.00087 1.59445 A15 2.00265 -0.00001 0.00000 -0.00012 -0.00011 2.00253 A16 1.80300 0.00000 0.00000 0.00015 0.00015 1.80315 A17 1.59534 -0.00006 0.00000 -0.00087 -0.00087 1.59447 A18 1.75987 0.00019 0.00000 0.00157 0.00157 1.76143 A19 2.07597 -0.00005 0.00000 -0.00035 -0.00035 2.07561 A20 2.08835 -0.00002 0.00000 0.00001 0.00001 2.08836 A21 2.00265 -0.00001 0.00000 -0.00011 -0.00011 2.00253 A22 2.12328 0.00007 0.00000 0.00030 0.00030 2.12357 A23 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05031 A24 2.05053 -0.00006 0.00000 -0.00013 -0.00013 2.05040 A25 1.80412 0.00007 0.00000 -0.00015 -0.00015 1.80397 A26 1.59505 0.00005 0.00000 -0.00008 -0.00008 1.59497 A27 1.76343 0.00007 0.00000 0.00010 0.00010 1.76353 A28 2.07387 -0.00001 0.00000 0.00040 0.00040 2.07427 A29 2.08865 -0.00006 0.00000 -0.00030 -0.00030 2.08835 A30 2.00212 -0.00002 0.00000 -0.00001 -0.00001 2.00211 D1 1.13255 -0.00009 0.00000 -0.00023 -0.00023 1.13232 D2 -1.63673 -0.00003 0.00000 -0.00134 -0.00134 -1.63806 D3 3.07359 0.00001 0.00000 -0.00036 -0.00036 3.07323 D4 0.30431 0.00008 0.00000 -0.00147 -0.00147 0.30284 D5 -0.59817 -0.00018 0.00000 -0.00018 -0.00018 -0.59835 D6 2.91574 -0.00012 0.00000 -0.00129 -0.00129 2.91445 D7 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D8 -2.09617 -0.00001 0.00000 -0.00039 -0.00039 -2.09656 D9 2.17083 -0.00001 0.00000 -0.00037 -0.00037 2.17046 D10 -2.17102 0.00001 0.00000 0.00033 0.00033 -2.17069 D11 2.01608 0.00000 0.00000 -0.00004 -0.00004 2.01605 D12 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D13 2.09597 0.00001 0.00000 0.00035 0.00035 2.09632 D14 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D15 -2.01629 0.00000 0.00000 0.00000 0.00000 -2.01629 D16 -1.13190 0.00013 0.00000 0.00010 0.00010 -1.13180 D17 -3.06763 -0.00010 0.00000 -0.00196 -0.00196 -3.06959 D18 0.59916 0.00005 0.00000 -0.00096 -0.00096 0.59820 D19 1.63746 0.00006 0.00000 0.00114 0.00114 1.63860 D20 -0.29827 -0.00017 0.00000 -0.00092 -0.00092 -0.29919 D21 -2.91467 -0.00002 0.00000 0.00008 0.00008 -2.91458 D22 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D23 2.09807 -0.00007 0.00000 -0.00061 -0.00061 2.09745 D24 -2.16875 -0.00006 0.00000 -0.00074 -0.00074 -2.16949 D25 2.16856 0.00006 0.00000 0.00070 0.00070 2.16926 D26 -2.01647 0.00000 0.00000 0.00011 0.00011 -2.01636 D27 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D28 -2.09827 0.00007 0.00000 0.00057 0.00057 -2.09769 D29 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D30 2.01626 0.00000 0.00000 -0.00015 -0.00015 2.01612 D31 1.13199 -0.00013 0.00000 -0.00008 -0.00008 1.13191 D32 -1.63737 -0.00006 0.00000 -0.00112 -0.00112 -1.63850 D33 -0.59909 -0.00005 0.00000 0.00098 0.00098 -0.59811 D34 2.91474 0.00002 0.00000 -0.00007 -0.00007 2.91467 D35 3.06769 0.00010 0.00000 0.00197 0.00197 3.06967 D36 0.29833 0.00017 0.00000 0.00093 0.00093 0.29926 D37 -1.13246 0.00009 0.00000 0.00025 0.00025 -1.13221 D38 0.59825 0.00018 0.00000 0.00019 0.00019 0.59844 D39 -3.07353 -0.00002 0.00000 0.00037 0.00037 -3.07315 D40 1.63682 0.00003 0.00000 0.00136 0.00136 1.63817 D41 -2.91566 0.00012 0.00000 0.00130 0.00130 -2.91436 D42 -0.30425 -0.00008 0.00000 0.00148 0.00148 -0.30277 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.003661 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-1.558941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242307 1.019252 -1.289389 2 6 0 1.221394 0.616936 -0.401588 3 6 0 1.339209 -0.699088 0.000580 4 6 0 -0.479664 -1.050844 1.076614 5 6 0 -1.137428 0.160791 0.994043 6 6 0 -1.574488 0.668031 -0.214408 7 1 0 0.139995 2.060479 -1.531546 8 1 0 1.658569 1.370452 0.230664 9 1 0 -1.001203 0.856036 1.804430 10 1 0 -1.919425 -0.014635 -0.968728 11 1 0 -2.025973 1.641771 -0.249819 12 1 0 -0.058460 0.345011 -2.069743 13 1 0 2.069044 -0.964700 0.742226 14 1 0 1.105644 -1.479299 -0.699859 15 1 0 -0.756451 -1.839313 0.401629 16 1 0 -0.095368 -1.383401 2.022642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381543 0.000000 3 C 2.412448 1.381137 0.000000 4 C 3.225602 2.803600 2.142400 0.000000 5 C 2.802621 2.778470 2.803585 1.381134 0.000000 6 C 2.140020 2.802606 3.225657 2.412449 1.381545 7 H 1.073900 2.128391 3.376498 4.106922 3.408698 8 H 2.107060 1.076406 2.106638 3.339213 3.140641 9 H 3.338365 3.140641 3.339133 2.106635 1.076406 10 H 2.417609 3.253502 3.467957 2.707409 2.120086 11 H 2.571640 3.408624 4.106917 3.376488 2.128381 12 H 1.074251 2.120073 2.707372 3.467764 3.253443 13 H 3.376462 2.128002 1.073893 2.571992 3.407580 14 H 2.708442 2.120511 1.074196 2.419221 3.254315 15 H 3.468207 3.254257 2.419245 1.074197 2.120499 16 H 4.105644 3.407654 2.571970 1.073893 2.128012 6 7 8 9 10 6 C 0.000000 7 H 2.571617 0.000000 8 H 3.338284 2.426436 0.000000 9 H 2.107062 3.725823 3.133010 0.000000 10 H 1.074250 2.977260 4.019832 3.048214 0.000000 11 H 1.073901 2.551384 3.725631 2.426412 1.808830 12 H 2.417633 1.808832 3.048211 4.019842 2.191978 13 H 4.105640 4.247703 2.425514 3.724214 4.442732 14 H 3.468399 3.762209 3.048390 4.020455 3.371731 15 H 2.708406 4.444003 4.020465 3.048387 2.561218 16 H 3.376472 4.954590 3.724404 2.425537 3.761515 11 12 13 14 15 11 H 0.000000 12 H 2.977384 0.000000 13 H 4.954493 3.761487 0.000000 14 H 4.444169 2.561216 1.809022 0.000000 15 H 3.762183 3.371371 2.977310 2.193236 0.000000 16 H 4.247703 4.442565 2.549402 2.977186 1.809024 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 1.069942 1.206345 -0.178560 2 6 0 1.389235 0.000046 0.414360 3 6 0 1.071268 -1.206103 -0.178633 4 6 0 -1.071132 -1.206187 -0.178738 5 6 0 -1.389235 -0.000129 0.414360 6 6 0 -1.070078 1.206261 -0.178455 7 1 0 1.275600 2.124093 0.339807 8 1 0 1.566505 -0.000025 1.476069 9 1 0 -1.566506 -0.000314 1.476068 10 1 0 -1.096099 1.280211 -1.249841 11 1 0 -1.275784 2.123926 0.340041 12 1 0 1.095879 1.280163 -1.249958 13 1 0 1.274793 -2.123610 0.340988 14 1 0 1.096728 -1.281054 -1.249909 15 1 0 -1.096507 -1.281007 -1.250026 16 1 0 -1.274609 -2.123776 0.340756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350991 3.7578381 2.3802953 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 228.8291481528 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) = -231.602801379 A.U. after 10 cycles Convg = 0.1429D-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 -0.000433384 0.000021807 0.000179259 2 6 0.000305906 -0.000280773 -0.000142258 3 6 0.000083336 0.000261604 0.000130682 4 6 0.000001413 0.000245620 0.000179016 5 6 -0.000178499 -0.000373819 0.000143716 6 6 0.000338455 0.000171139 -0.000277292 7 1 0.000041983 0.000004400 -0.000049548 8 1 -0.000077607 -0.000034591 0.000005561 9 1 0.000048725 -0.000010230 -0.000069105 10 1 -0.000095480 0.000016992 0.000043152 11 1 -0.000062840 -0.000016096 0.000011167 12 1 0.000074004 0.000050715 -0.000058025 13 1 0.000104894 -0.000036367 -0.000105695 14 1 -0.000006302 0.000031400 -0.000015091 15 1 -0.000018603 0.000028154 -0.000006868 16 1 -0.000126000 -0.000079956 0.000031327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433384 RMS 0.000151784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259685 RMS 0.000064820 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20603 0.00600 0.01426 0.01644 0.02061 Eigenvalues --- 0.02741 0.04129 0.04245 0.05312 0.06252 Eigenvalues --- 0.06295 0.06428 0.06461 0.06642 0.07387 Eigenvalues --- 0.07589 0.07877 0.08219 0.08285 0.08700 Eigenvalues --- 0.09882 0.10191 0.11138 0.14986 0.14989 Eigenvalues --- 0.15903 0.19254 0.22846 0.36017 0.36030 Eigenvalues --- 0.36030 0.36049 0.36057 0.36057 0.36079 Eigenvalues --- 0.36186 0.36367 0.37083 0.39336 0.40172 Eigenvalues --- 0.41586 0.461371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.68812 -0.47281 -0.18197 -0.18193 0.17570 R1 D3 D39 A16 A10 1 0.17567 0.10906 -0.10854 -0.10249 -0.10240 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.17567 0.00039 -0.20603 2 R2 -0.57904 -0.47281 0.00000 0.00600 3 R3 0.00419 -0.00160 0.00000 0.01426 4 R4 0.00347 -0.00019 -0.00001 0.01644 5 R5 -0.06458 -0.18193 0.00000 0.02061 6 R6 0.00000 0.01987 0.00006 0.02741 7 R7 0.57977 0.68812 0.00000 0.04129 8 R8 -0.00418 -0.00486 -0.00016 0.04245 9 R9 -0.00346 0.00082 0.00000 0.05312 10 R10 -0.06458 -0.18197 0.00006 0.06252 11 R11 -0.00345 0.00083 0.00000 0.06295 12 R12 -0.00418 -0.00486 -0.00011 0.06428 13 R13 0.06467 0.17570 0.00000 0.06461 14 R14 0.00000 0.01987 0.00000 0.06642 15 R15 0.00347 -0.00019 -0.00001 0.07387 16 R16 0.00419 -0.00160 0.00008 0.07589 17 A1 0.10791 0.09357 0.00000 0.07877 18 A2 -0.04595 -0.04125 0.00006 0.08219 19 A3 -0.02046 -0.01767 0.00000 0.08285 20 A4 0.04612 -0.01199 0.00000 0.08700 21 A5 0.00937 0.05976 0.00001 0.09882 22 A6 -0.01828 -0.01298 0.00009 0.10191 23 A7 0.00006 -0.03390 0.00023 0.11138 24 A8 -0.00991 0.01497 0.00000 0.14986 25 A9 0.00994 0.02360 0.00001 0.14989 26 A10 -0.10847 -0.10240 0.00000 0.15903 27 A11 0.04566 0.05131 0.00000 0.19254 28 A12 0.02027 -0.00020 0.00021 0.22846 29 A13 -0.04606 0.02131 0.00000 0.36017 30 A14 -0.00873 -0.03667 0.00000 0.36030 31 A15 0.01811 0.00822 0.00000 0.36030 32 A16 -0.10846 -0.10249 -0.00001 0.36049 33 A17 -0.00874 -0.03648 0.00000 0.36057 34 A18 -0.04606 0.02111 0.00000 0.36057 35 A19 0.02026 -0.00032 0.00001 0.36079 36 A20 0.04566 0.05146 -0.00003 0.36186 37 A21 0.01811 0.00825 0.00000 0.36367 38 A22 0.00005 -0.03392 -0.00010 0.37083 39 A23 0.00995 0.02360 0.00000 0.39336 40 A24 -0.00991 0.01499 0.00023 0.40172 41 A25 0.10792 0.09366 0.00000 0.41586 42 A26 0.00937 0.05956 -0.00002 0.46137 43 A27 0.04613 -0.01179 0.000001000.00000 44 A28 -0.02047 -0.01756 0.000001000.00000 45 A29 -0.04595 -0.04140 0.000001000.00000 46 A30 -0.01828 -0.01300 0.000001000.00000 47 D1 0.05522 0.07784 0.000001000.00000 48 D2 0.05292 0.05826 0.000001000.00000 49 D3 0.16663 0.10906 0.000001000.00000 50 D4 0.16434 0.08948 0.000001000.00000 51 D5 -0.01352 -0.04313 0.000001000.00000 52 D6 -0.01581 -0.06271 0.000001000.00000 53 D7 -0.00001 -0.00081 0.000001000.00000 54 D8 0.00071 -0.01524 0.000001000.00000 55 D9 0.01180 -0.01406 0.000001000.00000 56 D10 -0.01181 0.01240 0.000001000.00000 57 D11 -0.01108 -0.00203 0.000001000.00000 58 D12 0.00000 -0.00085 0.000001000.00000 59 D13 -0.00072 0.01354 0.000001000.00000 60 D14 0.00000 -0.00089 0.000001000.00000 61 D15 0.01109 0.00029 0.000001000.00000 62 D16 0.05410 0.02199 0.000001000.00000 63 D17 0.16585 0.04301 0.000001000.00000 64 D18 -0.01445 -0.08287 0.000001000.00000 65 D19 0.05237 0.03982 0.000001000.00000 66 D20 0.16413 0.06085 0.000001000.00000 67 D21 -0.01617 -0.06503 0.000001000.00000 68 D22 0.00001 -0.00080 0.000001000.00000 69 D23 0.00069 -0.02854 0.000001000.00000 70 D24 0.01184 -0.02580 0.000001000.00000 71 D25 -0.01183 0.02414 0.000001000.00000 72 D26 -0.01115 -0.00359 0.000001000.00000 73 D27 0.00000 -0.00085 0.000001000.00000 74 D28 -0.00068 0.02684 0.000001000.00000 75 D29 0.00000 -0.00089 0.000001000.00000 76 D30 0.01115 0.00185 0.000001000.00000 77 D31 -0.05412 -0.02123 0.000001000.00000 78 D32 -0.05238 -0.03906 0.000001000.00000 79 D33 0.01444 0.08349 0.000001000.00000 80 D34 0.01618 0.06567 0.000001000.00000 81 D35 -0.16586 -0.04250 0.000001000.00000 82 D36 -0.16412 -0.06033 0.000001000.00000 83 D37 -0.05520 -0.07708 0.000001000.00000 84 D38 0.01353 0.04375 0.000001000.00000 85 D39 -0.16662 -0.10854 0.000001000.00000 86 D40 -0.05292 -0.05751 0.000001000.00000 87 D41 0.01581 0.06332 0.000001000.00000 88 D42 -0.16434 -0.08897 0.000001000.00000 RFO step: Lambda0=7.237240700D-07 Lambda=-1.97951167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053209 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00017 0.00000 0.00000 0.00000 2.61074 R2 4.04405 -0.00015 0.00000 0.00079 0.00079 4.04484 R3 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.60997 -0.00017 0.00000 0.00026 0.00026 2.61023 R6 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R7 4.04855 0.00026 0.00000 -0.00111 -0.00111 4.04744 R8 2.02936 0.00001 0.00000 0.00005 0.00005 2.02942 R9 2.02994 -0.00001 0.00000 0.00002 0.00002 2.02996 R10 2.60997 -0.00017 0.00000 0.00026 0.00026 2.61022 R11 2.02994 -0.00001 0.00000 0.00002 0.00002 2.02996 R12 2.02936 0.00001 0.00000 0.00005 0.00005 2.02941 R13 2.61074 0.00017 0.00000 0.00000 0.00000 2.61074 R14 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R15 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R16 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 A1 1.80396 0.00003 0.00000 0.00005 0.00005 1.80401 A2 2.08837 -0.00002 0.00000 -0.00011 -0.00011 2.08826 A3 2.07425 -0.00001 0.00000 0.00022 0.00022 2.07447 A4 1.76350 0.00004 0.00000 0.00004 0.00004 1.76354 A5 1.59499 0.00003 0.00000 0.00004 0.00004 1.59504 A6 2.00211 -0.00002 0.00000 -0.00017 -0.00017 2.00194 A7 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A8 2.05040 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A9 2.05031 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A10 1.80316 -0.00002 0.00000 0.00041 0.00041 1.80357 A11 2.08834 0.00001 0.00000 0.00007 0.00007 2.08841 A12 2.07563 -0.00004 0.00000 -0.00067 -0.00067 2.07496 A13 1.76146 0.00011 0.00000 0.00160 0.00160 1.76306 A14 1.59445 -0.00002 0.00000 -0.00005 -0.00005 1.59440 A15 2.00253 -0.00001 0.00000 -0.00043 -0.00043 2.00210 A16 1.80315 -0.00002 0.00000 0.00041 0.00041 1.80355 A17 1.59447 -0.00002 0.00000 -0.00004 -0.00004 1.59443 A18 1.76143 0.00011 0.00000 0.00160 0.00160 1.76303 A19 2.07561 -0.00004 0.00000 -0.00067 -0.00068 2.07494 A20 2.08836 0.00001 0.00000 0.00007 0.00007 2.08843 A21 2.00253 -0.00001 0.00000 -0.00043 -0.00043 2.00211 A22 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A23 2.05031 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A24 2.05040 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A25 1.80397 0.00003 0.00000 0.00005 0.00005 1.80403 A26 1.59497 0.00003 0.00000 0.00004 0.00004 1.59501 A27 1.76353 0.00004 0.00000 0.00004 0.00004 1.76357 A28 2.07427 -0.00001 0.00000 0.00022 0.00022 2.07449 A29 2.08835 -0.00002 0.00000 -0.00012 -0.00012 2.08823 A30 2.00211 -0.00002 0.00000 -0.00017 -0.00017 2.00194 D1 1.13232 -0.00006 0.00000 -0.00074 -0.00074 1.13158 D2 -1.63806 0.00000 0.00000 -0.00027 -0.00027 -1.63834 D3 3.07323 0.00001 0.00000 -0.00071 -0.00071 3.07252 D4 0.30284 0.00006 0.00000 -0.00024 -0.00024 0.30260 D5 -0.59835 -0.00010 0.00000 -0.00089 -0.00089 -0.59924 D6 2.91445 -0.00005 0.00000 -0.00042 -0.00042 2.91402 D7 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D8 -2.09656 0.00000 0.00000 -0.00027 -0.00027 -2.09683 D9 2.17046 0.00001 0.00000 -0.00010 -0.00010 2.17036 D10 -2.17069 -0.00001 0.00000 0.00007 0.00007 -2.17062 D11 2.01605 -0.00001 0.00000 -0.00018 -0.00018 2.01587 D12 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D13 2.09632 0.00000 0.00000 0.00024 0.00024 2.09656 D14 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D15 -2.01629 0.00001 0.00000 0.00015 0.00015 -2.01614 D16 -1.13180 0.00008 0.00000 0.00057 0.00057 -1.13123 D17 -3.06959 -0.00005 0.00000 -0.00174 -0.00174 -3.07133 D18 0.59820 0.00004 0.00000 0.00054 0.00054 0.59874 D19 1.63860 0.00003 0.00000 0.00009 0.00009 1.63869 D20 -0.29919 -0.00011 0.00000 -0.00222 -0.00222 -0.30141 D21 -2.91458 -0.00002 0.00000 0.00006 0.00005 -2.91453 D22 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D23 2.09745 -0.00005 0.00000 -0.00066 -0.00066 2.09679 D24 -2.16949 -0.00005 0.00000 -0.00092 -0.00092 -2.17041 D25 2.16926 0.00005 0.00000 0.00089 0.00089 2.17015 D26 -2.01636 0.00000 0.00000 0.00024 0.00024 -2.01612 D27 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D28 -2.09769 0.00005 0.00000 0.00063 0.00063 -2.09706 D29 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D30 2.01612 0.00000 0.00000 -0.00028 -0.00028 2.01584 D31 1.13191 -0.00008 0.00000 -0.00056 -0.00056 1.13135 D32 -1.63850 -0.00003 0.00000 -0.00008 -0.00008 -1.63857 D33 -0.59811 -0.00004 0.00000 -0.00053 -0.00053 -0.59863 D34 2.91467 0.00002 0.00000 -0.00004 -0.00004 2.91463 D35 3.06967 0.00005 0.00000 0.00175 0.00175 3.07141 D36 0.29926 0.00010 0.00000 0.00223 0.00223 0.30149 D37 -1.13221 0.00006 0.00000 0.00075 0.00075 -1.13146 D38 0.59844 0.00010 0.00000 0.00090 0.00090 0.59935 D39 -3.07315 -0.00001 0.00000 0.00072 0.00072 -3.07243 D40 1.63817 0.00000 0.00000 0.00028 0.00028 1.63846 D41 -2.91436 0.00005 0.00000 0.00044 0.00044 -2.91392 D42 -0.30277 -0.00006 0.00000 0.00025 0.00025 -0.30252 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002357 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-6.280793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242447 1.019270 -1.289564 2 6 0 1.221581 0.616831 -0.401870 3 6 0 1.339186 -0.699102 0.001122 4 6 0 -0.479192 -1.050768 1.076849 5 6 0 -1.137719 0.160591 0.994047 6 6 0 -1.574702 0.667992 -0.214365 7 1 0 0.140268 2.060572 -1.531569 8 1 0 1.658825 1.370491 0.230097 9 1 0 -1.001802 0.855896 1.804383 10 1 0 -1.919854 -0.014368 -0.968855 11 1 0 -2.026125 1.641797 -0.249562 12 1 0 -0.058457 0.345336 -2.070122 13 1 0 2.070291 -0.964785 0.741530 14 1 0 1.105492 -1.479204 -0.699412 15 1 0 -0.756033 -1.839101 0.401709 16 1 0 -0.096499 -1.383969 2.023330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381543 0.000000 3 C 2.412781 1.381272 0.000000 4 C 3.225791 2.803591 2.141811 0.000000 5 C 2.803046 2.779035 2.803575 1.381269 0.000000 6 C 2.140439 2.803030 3.225853 2.412781 1.381546 7 H 1.073926 2.128343 3.376737 4.107069 3.409093 8 H 2.106858 1.076368 2.106611 3.339251 3.141359 9 H 3.338766 3.141359 3.339161 2.106608 1.076368 10 H 2.418017 3.253997 3.468582 2.708235 2.120219 11 H 2.572073 3.409009 4.107064 3.376726 2.128333 12 H 1.074245 2.120205 2.708193 3.468364 3.253931 13 H 3.376808 2.128188 1.073920 2.572877 3.409042 14 H 2.708413 2.120229 1.074208 2.418653 3.254032 15 H 3.468091 3.253967 2.418680 1.074208 2.120216 16 H 4.106788 3.409125 2.572851 1.073920 2.128198 6 7 8 9 10 6 C 0.000000 7 H 2.572048 0.000000 8 H 3.338675 2.426046 0.000000 9 H 2.106862 3.726144 3.134027 0.000000 10 H 1.074244 2.977604 4.020232 3.048119 0.000000 11 H 1.073926 2.551896 3.725928 2.426019 1.808745 12 H 2.418045 1.808747 3.048115 4.020244 2.192481 13 H 4.106784 4.247912 2.425774 3.725895 4.444093 14 H 3.468308 3.762202 3.048102 4.020245 3.372100 15 H 2.708372 4.443914 4.020257 3.048099 2.561752 16 H 3.376819 4.955626 3.726110 2.425800 3.762127 11 12 13 14 15 11 H 0.000000 12 H 2.977745 0.000000 13 H 4.955518 3.762097 0.000000 14 H 4.444101 2.561751 1.808806 0.000000 15 H 3.762172 3.371694 2.977921 2.192548 0.000000 16 H 4.247912 4.443905 2.552196 2.977781 1.808808 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 1.070143 1.206471 -0.178504 2 6 0 1.389518 0.000053 0.414132 3 6 0 1.070982 -1.206310 -0.178436 4 6 0 -1.070829 -1.206405 -0.178556 5 6 0 -1.389518 -0.000144 0.414131 6 6 0 -1.070296 1.206376 -0.178384 7 1 0 1.275844 2.124072 0.340161 8 1 0 1.567013 0.000084 1.475764 9 1 0 -1.567014 -0.000243 1.475764 10 1 0 -1.096365 1.280858 -1.249726 11 1 0 -1.276052 2.123883 0.340425 12 1 0 1.096116 1.280803 -1.249859 13 1 0 1.276202 -2.123841 0.340531 14 1 0 1.096398 -1.280948 -1.249746 15 1 0 -1.096150 -1.280894 -1.249879 16 1 0 -1.275994 -2.124028 0.340268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345363 3.7573965 2.3797392 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 228.8156675572 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) = -231.602802183 A.U. after 9 cycles Convg = 0.1697D-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 -0.000257140 -0.000010210 0.000173705 2 6 0.000179785 -0.000156334 -0.000116632 3 6 0.000015086 0.000161016 0.000028848 4 6 -0.000027274 0.000152672 0.000053798 5 6 -0.000135688 -0.000216614 0.000069305 6 6 0.000264880 0.000090804 -0.000135001 7 1 0.000037075 -0.000008624 -0.000030792 8 1 -0.000043896 -0.000008063 0.000018834 9 1 0.000037743 0.000007653 -0.000029393 10 1 -0.000045204 0.000002523 0.000027948 11 1 -0.000041140 -0.000023984 0.000014017 12 1 0.000042838 0.000020617 -0.000025146 13 1 0.000030075 -0.000002440 -0.000040429 14 1 0.000002801 0.000005579 -0.000012542 15 1 -0.000013215 0.000001492 -0.000001997 16 1 -0.000046726 -0.000016086 0.000005476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264880 RMS 0.000092211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132001 RMS 0.000033437 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19432 0.00600 0.01425 0.01587 0.01845 Eigenvalues --- 0.02061 0.03118 0.04128 0.05312 0.06224 Eigenvalues --- 0.06295 0.06308 0.06463 0.06644 0.07424 Eigenvalues --- 0.07721 0.07875 0.08223 0.08285 0.08702 Eigenvalues --- 0.09823 0.09903 0.10818 0.14985 0.14991 Eigenvalues --- 0.15906 0.19258 0.22803 0.36016 0.36030 Eigenvalues --- 0.36030 0.36048 0.36057 0.36057 0.36083 Eigenvalues --- 0.36184 0.36367 0.37076 0.39336 0.39928 Eigenvalues --- 0.41587 0.461661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.63721 -0.51741 0.18189 0.18185 -0.17477 R5 A25 A1 D3 D4 1 -0.17472 0.10122 0.10110 0.09566 0.09560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06464 0.18185 0.00023 -0.19432 2 R2 -0.57926 -0.51741 0.00000 0.00600 3 R3 0.00419 -0.00025 0.00000 0.01425 4 R4 0.00347 0.00114 -0.00005 0.01587 5 R5 -0.06460 -0.17472 -0.00010 0.01845 6 R6 0.00000 0.02121 0.00000 0.02061 7 R7 0.57960 0.63721 -0.00002 0.03118 8 R8 -0.00418 -0.00389 0.00000 0.04128 9 R9 -0.00346 0.00209 0.00000 0.05312 10 R10 -0.06460 -0.17477 -0.00004 0.06224 11 R11 -0.00346 0.00209 0.00000 0.06295 12 R12 -0.00418 -0.00389 0.00000 0.06308 13 R13 0.06464 0.18189 0.00000 0.06463 14 R14 0.00000 0.02122 0.00000 0.06644 15 R15 0.00347 0.00113 0.00000 0.07424 16 R16 0.00419 -0.00025 -0.00002 0.07721 17 A1 0.10806 0.10110 0.00000 0.07875 18 A2 -0.04597 -0.04810 0.00002 0.08223 19 A3 -0.02046 -0.01803 0.00000 0.08285 20 A4 0.04613 -0.01518 0.00000 0.08702 21 A5 0.00920 0.08877 0.00006 0.09823 22 A6 -0.01828 -0.02236 0.00002 0.09903 23 A7 0.00003 -0.04438 -0.00007 0.10818 24 A8 -0.00991 0.01469 0.00000 0.14985 25 A9 0.00992 0.02760 0.00000 0.14991 26 A10 -0.10832 -0.09365 0.00000 0.15906 27 A11 0.04587 0.05493 0.00000 0.19258 28 A12 0.02035 -0.02128 0.00005 0.22803 29 A13 -0.04608 0.05618 0.00000 0.36016 30 A14 -0.00891 -0.02348 0.00000 0.36030 31 A15 0.01820 -0.00378 0.00000 0.36030 32 A16 -0.10831 -0.09377 -0.00001 0.36048 33 A17 -0.00892 -0.02325 0.00000 0.36057 34 A18 -0.04608 0.05595 0.00000 0.36057 35 A19 0.02034 -0.02142 -0.00001 0.36083 36 A20 0.04587 0.05510 -0.00001 0.36184 37 A21 0.01821 -0.00375 0.00000 0.36367 38 A22 0.00002 -0.04440 -0.00002 0.37076 39 A23 0.00992 0.02759 0.00000 0.39336 40 A24 -0.00990 0.01472 -0.00009 0.39928 41 A25 0.10807 0.10122 0.00000 0.41587 42 A26 0.00919 0.08854 -0.00011 0.46166 43 A27 0.04613 -0.01495 0.000001000.00000 44 A28 -0.02047 -0.01790 0.000001000.00000 45 A29 -0.04597 -0.04826 0.000001000.00000 46 A30 -0.01828 -0.02238 0.000001000.00000 47 D1 0.05488 0.06640 0.000001000.00000 48 D2 0.05274 0.06633 0.000001000.00000 49 D3 0.16639 0.09566 0.000001000.00000 50 D4 0.16425 0.09560 0.000001000.00000 51 D5 -0.01377 -0.09347 0.000001000.00000 52 D6 -0.01591 -0.09354 0.000001000.00000 53 D7 -0.00001 -0.00101 0.000001000.00000 54 D8 0.00072 -0.02472 0.000001000.00000 55 D9 0.01185 -0.02014 0.000001000.00000 56 D10 -0.01186 0.01809 0.000001000.00000 57 D11 -0.01113 -0.00563 0.000001000.00000 58 D12 0.00000 -0.00104 0.000001000.00000 59 D13 -0.00073 0.02263 0.000001000.00000 60 D14 0.00000 -0.00109 0.000001000.00000 61 D15 0.01113 0.00349 0.000001000.00000 62 D16 0.05436 0.03294 0.000001000.00000 63 D17 0.16603 0.00272 0.000001000.00000 64 D18 -0.01419 -0.05785 0.000001000.00000 65 D19 0.05248 0.03040 0.000001000.00000 66 D20 0.16415 0.00017 0.000001000.00000 67 D21 -0.01607 -0.06040 0.000001000.00000 68 D22 0.00001 -0.00100 0.000001000.00000 69 D23 0.00074 -0.04547 0.000001000.00000 70 D24 0.01191 -0.04793 0.000001000.00000 71 D25 -0.01190 0.04588 0.000001000.00000 72 D26 -0.01116 0.00142 0.000001000.00000 73 D27 0.00000 -0.00105 0.000001000.00000 74 D28 -0.00073 0.04336 0.000001000.00000 75 D29 0.00000 -0.00110 0.000001000.00000 76 D30 0.01116 -0.00357 0.000001000.00000 77 D31 -0.05437 -0.03199 0.000001000.00000 78 D32 -0.05249 -0.02943 0.000001000.00000 79 D33 0.01419 0.05865 0.000001000.00000 80 D34 0.01607 0.06121 0.000001000.00000 81 D35 -0.16604 -0.00206 0.000001000.00000 82 D36 -0.16415 0.00050 0.000001000.00000 83 D37 -0.05487 -0.06546 0.000001000.00000 84 D38 0.01377 0.09424 0.000001000.00000 85 D39 -0.16638 -0.09502 0.000001000.00000 86 D40 -0.05274 -0.06542 0.000001000.00000 87 D41 0.01590 0.09429 0.000001000.00000 88 D42 -0.16425 -0.09497 0.000001000.00000 RFO step: Lambda0=2.666131760D-07 Lambda=-8.37802560D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026963 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00002 0.00000 -0.00012 -0.00012 2.61062 R2 4.04484 -0.00011 0.00000 -0.00100 -0.00100 4.04385 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.61023 -0.00013 0.00000 0.00021 0.00021 2.61043 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04744 0.00012 0.00000 -0.00274 -0.00274 4.04469 R8 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R10 2.61022 -0.00013 0.00000 0.00021 0.00021 2.61043 R11 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R12 2.02941 -0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61074 0.00002 0.00000 -0.00012 -0.00012 2.61063 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80401 0.00003 0.00000 0.00037 0.00037 1.80439 A2 2.08826 -0.00002 0.00000 -0.00014 -0.00014 2.08812 A3 2.07447 -0.00001 0.00000 -0.00011 -0.00011 2.07436 A4 1.76354 0.00002 0.00000 0.00031 0.00031 1.76385 A5 1.59504 0.00001 0.00000 0.00022 0.00022 1.59526 A6 2.00194 -0.00001 0.00000 -0.00022 -0.00022 2.00172 A7 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A8 2.05013 -0.00001 0.00000 -0.00017 -0.00017 2.04996 A9 2.05012 -0.00001 0.00000 -0.00010 -0.00010 2.05002 A10 1.80357 0.00000 0.00000 0.00068 0.00068 1.80425 A11 2.08841 0.00000 0.00000 -0.00023 -0.00024 2.08817 A12 2.07496 -0.00001 0.00000 -0.00044 -0.00044 2.07452 A13 1.76306 0.00004 0.00000 0.00089 0.00089 1.76395 A14 1.59440 -0.00001 0.00000 0.00051 0.00051 1.59491 A15 2.00210 0.00000 0.00000 -0.00040 -0.00040 2.00170 A16 1.80355 0.00000 0.00000 0.00069 0.00069 1.80424 A17 1.59443 -0.00001 0.00000 0.00051 0.00051 1.59493 A18 1.76303 0.00004 0.00000 0.00089 0.00089 1.76392 A19 2.07494 -0.00001 0.00000 -0.00044 -0.00044 2.07450 A20 2.08843 0.00000 0.00000 -0.00024 -0.00024 2.08819 A21 2.00211 0.00000 0.00000 -0.00040 -0.00040 2.00170 A22 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A23 2.05012 -0.00001 0.00000 -0.00010 -0.00010 2.05002 A24 2.05013 -0.00001 0.00000 -0.00018 -0.00018 2.04996 A25 1.80403 0.00003 0.00000 0.00037 0.00037 1.80440 A26 1.59501 0.00001 0.00000 0.00023 0.00023 1.59524 A27 1.76357 0.00002 0.00000 0.00031 0.00031 1.76388 A28 2.07449 -0.00001 0.00000 -0.00012 -0.00012 2.07437 A29 2.08823 -0.00002 0.00000 -0.00013 -0.00013 2.08810 A30 2.00194 -0.00001 0.00000 -0.00022 -0.00022 2.00172 D1 1.13158 -0.00003 0.00000 -0.00112 -0.00112 1.13047 D2 -1.63834 0.00001 0.00000 0.00022 0.00022 -1.63811 D3 3.07252 0.00001 0.00000 -0.00053 -0.00053 3.07199 D4 0.30260 0.00005 0.00000 0.00081 0.00081 0.30341 D5 -0.59924 -0.00006 0.00000 -0.00157 -0.00157 -0.60081 D6 2.91402 -0.00002 0.00000 -0.00023 -0.00023 2.91379 D7 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D8 -2.09683 0.00000 0.00000 0.00003 0.00003 -2.09679 D9 2.17036 0.00000 0.00000 0.00017 0.00017 2.17052 D10 -2.17062 0.00000 0.00000 -0.00009 -0.00009 -2.17071 D11 2.01587 0.00000 0.00000 -0.00010 -0.00010 2.01577 D12 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00009 D13 2.09656 0.00000 0.00000 0.00005 0.00005 2.09661 D14 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D15 -2.01614 0.00000 0.00000 0.00018 0.00018 -2.01597 D16 -1.13123 0.00005 0.00000 0.00092 0.00092 -1.13031 D17 -3.07133 0.00000 0.00000 -0.00056 -0.00056 -3.07188 D18 0.59874 0.00003 0.00000 0.00179 0.00179 0.60052 D19 1.63869 0.00001 0.00000 -0.00043 -0.00043 1.63826 D20 -0.30141 -0.00004 0.00000 -0.00191 -0.00191 -0.30331 D21 -2.91453 -0.00001 0.00000 0.00044 0.00044 -2.91409 D22 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D23 2.09679 -0.00001 0.00000 -0.00016 -0.00016 2.09663 D24 -2.17041 -0.00001 0.00000 -0.00035 -0.00035 -2.17076 D25 2.17015 0.00001 0.00000 0.00043 0.00043 2.17058 D26 -2.01612 0.00000 0.00000 0.00023 0.00023 -2.01588 D27 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D28 -2.09706 0.00001 0.00000 0.00024 0.00024 -2.09682 D29 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D30 2.01584 0.00000 0.00000 -0.00015 -0.00015 2.01569 D31 1.13135 -0.00005 0.00000 -0.00096 -0.00096 1.13039 D32 -1.63857 -0.00001 0.00000 0.00040 0.00040 -1.63818 D33 -0.59863 -0.00003 0.00000 -0.00183 -0.00182 -0.60046 D34 2.91463 0.00001 0.00000 -0.00047 -0.00047 2.91416 D35 3.07141 0.00000 0.00000 0.00052 0.00052 3.07193 D36 0.30149 0.00004 0.00000 0.00187 0.00187 0.30337 D37 -1.13146 0.00003 0.00000 0.00108 0.00108 -1.13038 D38 0.59935 0.00006 0.00000 0.00153 0.00153 0.60088 D39 -3.07243 -0.00001 0.00000 0.00050 0.00050 -3.07194 D40 1.63846 -0.00001 0.00000 -0.00026 -0.00026 1.63820 D41 -2.91392 0.00002 0.00000 0.00020 0.00020 -2.91372 D42 -0.30252 -0.00005 0.00000 -0.00084 -0.00084 -0.30335 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.856083D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 3.2254 1.5526 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5089 1.3161 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 1.5526 3.2254 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3624 64.127 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6482 121.8659 112.7421 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8584 121.8235 112.8457 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0434 98.0784 111.2009 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3888 108.7997 112.3195 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7026 116.3105 107.7084 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6901 124.8147 124.8137 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4639 119.6726 115.5053 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4634 115.5048 119.6731 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3367 100.0 64.1248 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6569 112.7415 121.8658 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8862 112.8449 121.8236 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.016 111.2028 98.079 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3524 112.3176 108.801 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.712 107.7098 116.3104 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3359 100.0 64.127 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.354 112.3195 108.7997 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0143 111.2009 98.0784 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8851 112.8457 121.8235 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6582 112.7421 121.8659 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7122 107.7084 116.3105 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 124.8137 124.8147 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4633 115.5053 119.6726 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 119.6731 115.5048 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3632 64.1248 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3872 108.801 112.3176 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.045 98.079 111.2027 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8595 121.8236 112.8449 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6469 121.8658 112.7415 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7024 116.3104 107.7098 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8349 95.8648 114.6548 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8698 -83.0662 -64.3183 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0425 179.1124 -127.1753 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3378 0.1814 53.8515 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3342 -1.0587 -4.8661 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9612 -179.9897 176.1607 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0073 0.0006 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1393 -116.9976 -119.9028 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3522 121.5872 119.3039 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3673 -121.5862 -119.3038 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5007 121.4157 120.7934 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0078 0.0005 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1239 116.9994 119.9045 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0081 0.0012 0.0018 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5166 -121.414 -120.7916 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8146 -114.651 -95.8672 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9741 127.1773 -179.114 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.305 4.8674 1.0567 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8902 64.3199 83.0662 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2693 -53.8518 -0.1806 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9902 -176.1617 179.99 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0073 0.0 0.0006 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1373 119.9045 116.9994 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3555 -119.3038 -121.5862 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3405 119.3039 121.5872 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.515 -120.7916 -121.414 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0077 0.0001 0.0005 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1527 -119.9028 -116.9976 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0081 0.0018 0.0012 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4992 120.7934 121.4157 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8215 114.6548 95.8648 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8833 -64.3183 -83.0662 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.2992 -4.8661 -1.0587 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.996 176.1607 -179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9789 -127.1753 179.1124 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2741 53.8515 0.1814 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.828 -95.8672 -114.651 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.34 1.0567 4.8674 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0375 -179.114 127.1773 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8767 83.0662 64.3199 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9553 179.99 -176.1617 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3329 -0.1806 -53.8518 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242447 1.019270 -1.289564 2 6 0 1.221581 0.616831 -0.401870 3 6 0 1.339186 -0.699102 0.001122 4 6 0 -0.479192 -1.050768 1.076849 5 6 0 -1.137719 0.160591 0.994047 6 6 0 -1.574702 0.667992 -0.214365 7 1 0 0.140268 2.060572 -1.531569 8 1 0 1.658825 1.370491 0.230097 9 1 0 -1.001802 0.855896 1.804383 10 1 0 -1.919854 -0.014368 -0.968855 11 1 0 -2.026125 1.641797 -0.249562 12 1 0 -0.058457 0.345336 -2.070122 13 1 0 2.070291 -0.964785 0.741530 14 1 0 1.105492 -1.479204 -0.699412 15 1 0 -0.756033 -1.839101 0.401709 16 1 0 -0.096499 -1.383969 2.023330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381543 0.000000 3 C 2.412781 1.381272 0.000000 4 C 3.225791 2.803591 2.141811 0.000000 5 C 2.803046 2.779035 2.803575 1.381269 0.000000 6 C 2.140439 2.803030 3.225853 2.412781 1.381546 7 H 1.073926 2.128343 3.376737 4.107069 3.409093 8 H 2.106858 1.076368 2.106611 3.339251 3.141359 9 H 3.338766 3.141359 3.339161 2.106608 1.076368 10 H 2.418017 3.253997 3.468582 2.708235 2.120219 11 H 2.572073 3.409009 4.107064 3.376726 2.128333 12 H 1.074245 2.120205 2.708193 3.468364 3.253931 13 H 3.376808 2.128188 1.073920 2.572877 3.409042 14 H 2.708413 2.120229 1.074208 2.418653 3.254032 15 H 3.468091 3.253967 2.418680 1.074208 2.120216 16 H 4.106788 3.409125 2.572851 1.073920 2.128198 6 7 8 9 10 6 C 0.000000 7 H 2.572048 0.000000 8 H 3.338675 2.426046 0.000000 9 H 2.106862 3.726144 3.134027 0.000000 10 H 1.074244 2.977604 4.020232 3.048119 0.000000 11 H 1.073926 2.551896 3.725928 2.426019 1.808745 12 H 2.418045 1.808747 3.048115 4.020244 2.192481 13 H 4.106784 4.247912 2.425774 3.725895 4.444093 14 H 3.468308 3.762202 3.048102 4.020245 3.372100 15 H 2.708372 4.443914 4.020257 3.048099 2.561752 16 H 3.376819 4.955626 3.726110 2.425800 3.762127 11 12 13 14 15 11 H 0.000000 12 H 2.977745 0.000000 13 H 4.955518 3.762097 0.000000 14 H 4.444101 2.561751 1.808806 0.000000 15 H 3.762172 3.371694 2.977921 2.192548 0.000000 16 H 4.247912 4.443905 2.552196 2.977781 1.808808 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 1.070143 1.206471 -0.178504 2 6 0 1.389518 0.000053 0.414132 3 6 0 1.070982 -1.206310 -0.178436 4 6 0 -1.070829 -1.206405 -0.178556 5 6 0 -1.389518 -0.000144 0.414131 6 6 0 -1.070296 1.206376 -0.178384 7 1 0 1.275844 2.124072 0.340161 8 1 0 1.567013 0.000084 1.475764 9 1 0 -1.567014 -0.000243 1.475764 10 1 0 -1.096365 1.280858 -1.249726 11 1 0 -1.276052 2.123883 0.340425 12 1 0 1.096116 1.280803 -1.249859 13 1 0 1.276202 -2.123841 0.340531 14 1 0 1.096398 -1.280948 -1.249746 15 1 0 -1.096150 -1.280894 -1.249879 16 1 0 -1.275994 -2.124028 0.340268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345363 3.7573965 2.3797392 ********************************************************************** 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 -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98623 1.00475 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25814 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341858 0.438882 -0.105786 -0.019997 -0.032978 0.081642 2 C 0.438882 5.282016 0.439647 -0.032889 -0.086073 -0.032979 3 C -0.105786 0.439647 5.341680 0.080681 -0.032889 -0.019996 4 C -0.019997 -0.032889 0.080681 5.341675 0.439646 -0.105786 5 C -0.032978 -0.086073 -0.032889 0.439646 5.282016 0.438883 6 C 0.081642 -0.032979 -0.019996 -0.105786 0.438883 5.341863 7 H 0.392451 -0.044225 0.003244 0.000120 0.000418 -0.009507 8 H -0.043407 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000471 -0.043417 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054298 0.395204 11 H -0.009506 0.000418 0.000120 0.003244 -0.044228 0.392452 12 H 0.395205 -0.054301 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044250 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054292 0.395244 -0.016195 -0.000078 0.000330 15 H 0.000331 -0.000078 -0.016195 0.395245 -0.054295 0.000915 16 H 0.000120 0.000416 -0.009442 0.392474 -0.044247 0.003242 7 8 9 10 11 12 1 C 0.392451 -0.043407 0.000473 -0.016263 -0.009506 0.395205 2 C -0.044225 0.407749 -0.000294 -0.000072 0.000418 -0.054301 3 C 0.003244 -0.043416 0.000471 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043417 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054298 -0.044228 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468314 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477354 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468319 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477359 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044250 -0.054292 -0.000078 0.000416 3 C 0.392474 0.395244 -0.016195 -0.009442 4 C -0.009441 -0.016195 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054295 -0.044247 6 C 0.000120 0.000330 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468274 -0.023466 0.000224 -0.000079 14 H -0.023466 0.477277 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477283 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468270 Mulliken atomic charges: 1 1 C -0.427184 2 C -0.219675 3 C -0.427088 4 C -0.427084 5 C -0.219675 6 C -0.427188 7 H 0.214958 8 H 0.208824 9 H 0.208824 10 H 0.217621 11 H 0.214954 12 H 0.217617 13 H 0.214947 14 H 0.217601 15 H 0.217596 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005391 2 C -0.010851 3 C 0.005460 4 C 0.005463 5 C -0.010851 6 C 0.005388 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0004 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1789 ZZ= 2.7541 XY= -0.0004 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0085 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2518 XZZ= 0.0000 YZZ= -0.0026 YYZ= 1.4233 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3098 YYYY= -307.7559 ZZZZ= -89.1498 XXXY= -0.0028 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0026 XXYY= -116.5141 XXZZ= -76.0119 YYZZ= -68.2299 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0010 N-N= 2.288156675572D+02 E-N=-9.959767290485D+02 KE= 2.312129083195D+02 1|1|UNPC-CHWS-LAP72|FTS|RHF|3-21G|C6H10|SMW110|25-Oct-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||CHEX BOAT QST2||0,1|C,0.242446852, 1.0192704086,-1.2895638827|C,1.2215806734,0.6168311107,-0.4018704055|C ,1.3391864765,-0.6991017847,0.0011222411|C,-0.4791919247,-1.0507683496 ,1.076848508|C,-1.1377193976,0.1605906502,0.9940465798|C,-1.5747023384 ,0.6679920293,-0.2143648575|H,0.1402676954,2.0605723171,-1.5315692602| H,1.658825164,1.3704906049,0.2300969938|H,-1.0018024563,0.8558959188,1 .804383146|H,-1.9198541611,-0.0143681715,-0.9688549613|H,-2.0261248895 ,1.6417972993,-0.2495619731|H,-0.0584572756,0.3453357185,-2.0701217718 |H,2.0702907487,-0.9647850951,0.7415300388|H,1.1054915233,-1.479204349 9,-0.6994121894|H,-0.7560331865,-1.8391009241,0.4017086499|H,-0.096499 3234,-1.3839690026,2.0233301441||Version=EM64W-G09RevC.01|State=1-A|HF =-231.6028022|RMSD=1.697e-009|RMSF=9.221e-005|Dipole=-0.0167154,-0.042 4365,-0.0421212|Quadrupole=-2.5425762,2.0346815,0.5078947,-1.0023711,2 .8305104,0.412292|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 13:21:22 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: chex_boat_optfreq_qst2_2.chk -------------- CHEX BOAT QST2 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.242446852,1.0192704086,-1.2895638827 C,0,1.2215806734,0.6168311107,-0.4018704055 C,0,1.3391864765,-0.6991017847,0.0011222411 C,0,-0.4791919247,-1.0507683496,1.076848508 C,0,-1.1377193976,0.1605906502,0.9940465798 C,0,-1.5747023384,0.6679920293,-0.2143648575 H,0,0.1402676954,2.0605723171,-1.5315692602 H,0,1.658825164,1.3704906049,0.2300969938 H,0,-1.0018024563,0.8558959188,1.804383146 H,0,-1.9198541611,-0.0143681715,-0.9688549613 H,0,-2.0261248895,1.6417972993,-0.2495619731 H,0,-0.0584572756,0.3453357185,-2.0701217718 H,0,2.0702907487,-0.9647850951,0.7415300388 H,0,1.1054915233,-1.4792043499,-0.6994121894 H,0,-0.7560331865,-1.8391009241,0.4017086499 H,0,-0.0964993234,-1.3839690026,2.0233301441 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3624 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6482 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8584 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0434 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3888 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7026 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4639 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4634 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3367 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6569 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8862 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.016 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3524 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.712 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3359 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.354 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0143 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8851 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6582 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7122 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4633 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3632 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3872 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.045 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8595 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6469 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7024 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8349 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8698 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0425 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3378 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3342 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9612 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0073 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1393 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3522 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3673 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5007 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0078 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1239 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0081 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5166 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8146 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9741 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.305 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8902 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2693 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9902 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0073 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1373 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3555 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3405 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.515 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0077 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1527 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0081 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4992 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8215 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8833 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.2992 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.996 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9789 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2741 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.828 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.34 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0375 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8767 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9553 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3329 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 0.242447 1.019270 -1.289564 2 6 0 1.221581 0.616831 -0.401870 3 6 0 1.339186 -0.699102 0.001122 4 6 0 -0.479192 -1.050768 1.076849 5 6 0 -1.137719 0.160591 0.994047 6 6 0 -1.574702 0.667992 -0.214365 7 1 0 0.140268 2.060572 -1.531569 8 1 0 1.658825 1.370491 0.230097 9 1 0 -1.001802 0.855896 1.804383 10 1 0 -1.919854 -0.014368 -0.968855 11 1 0 -2.026125 1.641797 -0.249562 12 1 0 -0.058457 0.345336 -2.070122 13 1 0 2.070291 -0.964785 0.741530 14 1 0 1.105492 -1.479204 -0.699412 15 1 0 -0.756033 -1.839101 0.401709 16 1 0 -0.096499 -1.383969 2.023330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381543 0.000000 3 C 2.412781 1.381272 0.000000 4 C 3.225791 2.803591 2.141811 0.000000 5 C 2.803046 2.779035 2.803575 1.381269 0.000000 6 C 2.140439 2.803030 3.225853 2.412781 1.381546 7 H 1.073926 2.128343 3.376737 4.107069 3.409093 8 H 2.106858 1.076368 2.106611 3.339251 3.141359 9 H 3.338766 3.141359 3.339161 2.106608 1.076368 10 H 2.418017 3.253997 3.468582 2.708235 2.120219 11 H 2.572073 3.409009 4.107064 3.376726 2.128333 12 H 1.074245 2.120205 2.708193 3.468364 3.253931 13 H 3.376808 2.128188 1.073920 2.572877 3.409042 14 H 2.708413 2.120229 1.074208 2.418653 3.254032 15 H 3.468091 3.253967 2.418680 1.074208 2.120216 16 H 4.106788 3.409125 2.572851 1.073920 2.128198 6 7 8 9 10 6 C 0.000000 7 H 2.572048 0.000000 8 H 3.338675 2.426046 0.000000 9 H 2.106862 3.726144 3.134027 0.000000 10 H 1.074244 2.977604 4.020232 3.048119 0.000000 11 H 1.073926 2.551896 3.725928 2.426019 1.808745 12 H 2.418045 1.808747 3.048115 4.020244 2.192481 13 H 4.106784 4.247912 2.425774 3.725895 4.444093 14 H 3.468308 3.762202 3.048102 4.020245 3.372100 15 H 2.708372 4.443914 4.020257 3.048099 2.561752 16 H 3.376819 4.955626 3.726110 2.425800 3.762127 11 12 13 14 15 11 H 0.000000 12 H 2.977745 0.000000 13 H 4.955518 3.762097 0.000000 14 H 4.444101 2.561751 1.808806 0.000000 15 H 3.762172 3.371694 2.977921 2.192548 0.000000 16 H 4.247912 4.443905 2.552196 2.977781 1.808808 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 1.070143 1.206471 -0.178504 2 6 0 1.389518 0.000053 0.414132 3 6 0 1.070982 -1.206310 -0.178436 4 6 0 -1.070829 -1.206405 -0.178556 5 6 0 -1.389518 -0.000144 0.414131 6 6 0 -1.070296 1.206376 -0.178384 7 1 0 1.275844 2.124072 0.340161 8 1 0 1.567013 0.000084 1.475764 9 1 0 -1.567014 -0.000243 1.475764 10 1 0 -1.096365 1.280858 -1.249726 11 1 0 -1.276052 2.123883 0.340425 12 1 0 1.096116 1.280803 -1.249859 13 1 0 1.276202 -2.123841 0.340531 14 1 0 1.096398 -1.280948 -1.249746 15 1 0 -1.096150 -1.280894 -1.249879 16 1 0 -1.275994 -2.124028 0.340268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345363 3.7573965 2.3797392 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 228.8156675572 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: chex_boat_optfreq_qst2_2.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) = -231.602802183 A.U. after 1 cycles Convg = 0.5031D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.35D-03 6.17D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-05 9.99D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.58D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.54D-11 2.72D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.82D-12 9.19D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.80D-13 2.12D-07. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.61D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-12 4.85D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.65D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 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 -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03910 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31317 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17036 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87168 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98623 1.00475 1.01010 1.07029 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25814 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47409 1.61217 1.78590 Alpha virt. eigenvalues -- 1.84904 1.86597 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341858 0.438882 -0.105786 -0.019997 -0.032978 0.081642 2 C 0.438882 5.282016 0.439647 -0.032889 -0.086073 -0.032979 3 C -0.105786 0.439647 5.341680 0.080681 -0.032889 -0.019996 4 C -0.019997 -0.032889 0.080681 5.341675 0.439646 -0.105786 5 C -0.032978 -0.086073 -0.032889 0.439646 5.282016 0.438883 6 C 0.081642 -0.032979 -0.019996 -0.105786 0.438883 5.341863 7 H 0.392451 -0.044225 0.003244 0.000120 0.000418 -0.009507 8 H -0.043407 0.407749 -0.043416 0.000472 -0.000294 0.000473 9 H 0.000473 -0.000294 0.000471 -0.043417 0.407749 -0.043406 10 H -0.016263 -0.000072 0.000332 0.000918 -0.054298 0.395204 11 H -0.009506 0.000418 0.000120 0.003244 -0.044228 0.392452 12 H 0.395205 -0.054301 0.000918 0.000332 -0.000072 -0.016263 13 H 0.003242 -0.044250 0.392474 -0.009441 0.000416 0.000120 14 H 0.000915 -0.054292 0.395244 -0.016195 -0.000078 0.000330 15 H 0.000331 -0.000078 -0.016195 0.395245 -0.054295 0.000915 16 H 0.000120 0.000416 -0.009442 0.392474 -0.044247 0.003242 7 8 9 10 11 12 1 C 0.392451 -0.043407 0.000473 -0.016263 -0.009506 0.395205 2 C -0.044225 0.407749 -0.000294 -0.000072 0.000418 -0.054301 3 C 0.003244 -0.043416 0.000471 0.000332 0.000120 0.000918 4 C 0.000120 0.000472 -0.043417 0.000918 0.003244 0.000332 5 C 0.000418 -0.000294 0.407749 -0.054298 -0.044228 -0.000072 6 C -0.009507 0.000473 -0.043406 0.395204 0.392452 -0.016263 7 H 0.468314 -0.002361 -0.000007 0.000226 -0.000080 -0.023459 8 H -0.002361 0.469568 0.000042 -0.000006 -0.000007 0.002369 9 H -0.000007 0.000042 0.469568 0.002369 -0.002361 -0.000006 10 H 0.000226 -0.000006 0.002369 0.477354 -0.023459 -0.001567 11 H -0.000080 -0.000007 -0.002361 -0.023459 0.468319 0.000226 12 H -0.023459 0.002369 -0.000006 -0.001567 0.000226 0.477359 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000028 0.002369 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002362 -0.000028 -0.000059 -0.000004 13 14 15 16 1 C 0.003242 0.000915 0.000331 0.000120 2 C -0.044250 -0.054292 -0.000078 0.000416 3 C 0.392474 0.395244 -0.016195 -0.009442 4 C -0.009441 -0.016195 0.395245 0.392474 5 C 0.000416 -0.000078 -0.054295 -0.044247 6 C 0.000120 0.000330 0.000915 0.003242 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002369 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002362 10 H -0.000004 -0.000069 0.001743 -0.000028 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468274 -0.023466 0.000224 -0.000079 14 H -0.023466 0.477277 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477283 -0.023466 16 H -0.000079 0.000223 -0.023466 0.468270 Mulliken atomic charges: 1 1 C -0.427184 2 C -0.219675 3 C -0.427088 4 C -0.427084 5 C -0.219675 6 C -0.427188 7 H 0.214958 8 H 0.208824 9 H 0.208824 10 H 0.217621 11 H 0.214954 12 H 0.217617 13 H 0.214947 14 H 0.217601 15 H 0.217596 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005391 2 C -0.010851 3 C 0.005460 4 C 0.005463 5 C -0.010851 6 C 0.005388 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064321 2 C -0.168418 3 C 0.063919 4 C 0.063940 5 C -0.168418 6 C 0.064300 7 H 0.004816 8 H 0.022872 9 H 0.022872 10 H 0.003640 11 H 0.004809 12 H 0.003635 13 H 0.005041 14 H 0.003813 15 H 0.003808 16 H 0.005048 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072772 2 C -0.145546 3 C 0.072774 4 C 0.072796 5 C -0.145546 6 C 0.072750 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8852 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0004 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1789 ZZ= 2.7541 XY= -0.0004 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0085 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2518 XZZ= 0.0000 YZZ= -0.0026 YYZ= 1.4233 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3098 YYYY= -307.7559 ZZZZ= -89.1498 XXXY= -0.0028 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0026 XXYY= -116.5141 XXZZ= -76.0119 YYZZ= -68.2299 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0010 N-N= 2.288156675572D+02 E-N=-9.959767290362D+02 KE= 2.312129083236D+02 Exact polarizability: 63.782 -0.001 74.269 0.000 0.017 50.335 Approx polarizability: 59.551 -0.001 74.201 0.000 0.026 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.6188 -2.4561 0.0007 0.0008 0.0010 4.8228 Low frequencies --- 7.6438 155.4889 381.7658 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.6188 155.4882 381.7658 Red. masses -- 8.4541 2.2258 5.4016 Frc consts -- 3.5114 0.0317 0.4638 IR Inten -- 1.5605 0.0000 0.0617 Raman Activ -- 27.0757 0.1964 42.7860 Depolar (P) -- 0.7499 0.7500 0.1874 Depolar (U) -- 0.8571 0.8571 0.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 394.9786 441.6344 459.2787 Red. masses -- 4.5445 2.1404 2.1533 Frc consts -- 0.4177 0.2460 0.2676 IR Inten -- 0.0005 12.0016 0.0038 Raman Activ -- 21.1448 18.3370 1.8297 Depolar (P) -- 0.7500 0.7500 0.1082 Depolar (U) -- 0.8571 0.8571 0.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.9372 494.2033 858.4607 Red. masses -- 1.7183 1.8134 1.4366 Frc consts -- 0.2142 0.2609 0.6238 IR Inten -- 2.9315 0.0413 0.1256 Raman Activ -- 0.5678 8.1978 5.1354 Depolar (P) -- 0.7500 0.1959 0.7321 Depolar (U) -- 0.8571 0.3276 0.8453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.04 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.01 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 0.03 -0.05 0.09 0.02 0.00 -0.04 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.22 -0.08 -0.01 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.0290 872.0617 886.0056 Red. masses -- 1.2597 1.4572 1.0879 Frc consts -- 0.5554 0.6529 0.5032 IR Inten -- 15.8265 71.2214 7.2897 Raman Activ -- 1.1484 6.2684 0.6260 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.38 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.19 0.18 -0.02 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.19 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.19 0.18 0.02 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.0128 1084.9117 1105.9010 Red. masses -- 1.2284 1.0428 1.8258 Frc consts -- 0.6965 0.7232 1.3156 IR Inten -- 0.0003 0.0003 2.6509 Raman Activ -- 0.7809 3.8080 6.9934 Depolar (P) -- 0.7500 0.7500 0.0546 Depolar (U) -- 0.8571 0.8571 0.1036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.15 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.15 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.16 -0.15 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.10 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.10 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.16 0.15 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1118.9997 1131.1461 1160.3103 Red. masses -- 1.0768 1.9124 1.2585 Frc consts -- 0.7944 1.4417 0.9983 IR Inten -- 0.2062 26.5375 0.1530 Raman Activ -- 0.0003 0.1089 19.4941 Depolar (P) -- 0.2286 0.7500 0.3150 Depolar (U) -- 0.3721 0.8571 0.4791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.16 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.12 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.12 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.16 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.16 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.16 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.4552 1188.1186 1197.5806 Red. masses -- 1.2213 1.2203 1.2366 Frc consts -- 0.9724 1.0149 1.0449 IR Inten -- 31.3890 0.0000 0.0080 Raman Activ -- 2.9812 5.5022 6.9233 Depolar (P) -- 0.7500 0.1571 0.7500 Depolar (U) -- 0.8571 0.2715 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.04 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.04 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 -0.02 0.04 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1217.9341 1396.3428 1403.0622 Red. masses -- 1.2707 1.4493 2.0932 Frc consts -- 1.1106 1.6649 2.4278 IR Inten -- 20.4445 3.4966 2.1323 Raman Activ -- 3.2273 7.0262 2.5819 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.14 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.14 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.44 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 15 1 -0.44 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5745 1423.4916 1582.9587 Red. masses -- 1.8772 1.3466 1.3353 Frc consts -- 2.2225 1.6077 1.9713 IR Inten -- 0.1060 0.0000 10.4415 Raman Activ -- 9.9510 9.0253 0.0179 Depolar (P) -- 0.0503 0.7500 0.7404 Depolar (U) -- 0.0958 0.8571 0.8508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6749 1671.3963 1686.9329 Red. masses -- 1.1982 1.2693 1.4402 Frc consts -- 1.8066 2.0892 2.4147 IR Inten -- 0.0000 0.5684 1.8544 Raman Activ -- 9.3935 3.5211 20.6961 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.04 0.00 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.04 0.00 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.14 0.40 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.21 0.02 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.45 -0.08 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.14 0.40 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.45 -0.08 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 0.01 -0.07 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.05 -0.13 0.01 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.05 -0.13 0.01 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 0.01 -0.07 31 32 33 A A A Frequencies -- 1687.1299 1747.5950 3302.0893 Red. masses -- 1.2895 2.8559 1.0710 Frc consts -- 2.1626 5.1389 6.8804 IR Inten -- 6.6609 0.0000 0.4108 Raman Activ -- 13.2312 22.6907 20.6853 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.04 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.02 0.04 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.02 -0.02 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.04 -0.11 0.18 -0.01 0.00 0.20 0.05 0.23 0.14 8 1 0.00 -0.10 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.10 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.02 -0.14 -0.03 -0.01 0.30 0.07 0.00 -0.01 0.21 11 1 -0.04 -0.11 0.18 -0.01 0.00 -0.20 0.05 -0.23 -0.14 12 1 -0.02 -0.14 -0.03 -0.01 -0.30 -0.07 0.00 0.01 -0.21 13 1 -0.01 0.17 0.41 0.01 0.00 -0.20 0.04 -0.20 0.12 14 1 -0.10 0.43 -0.08 0.01 -0.30 0.08 0.00 -0.01 -0.16 15 1 0.10 0.43 -0.08 0.01 0.30 -0.08 0.00 0.01 0.16 16 1 0.01 0.17 0.41 0.01 0.00 0.20 0.04 0.20 -0.12 34 35 36 A A A Frequencies -- 3303.0140 3307.3778 3309.1127 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8074 6.9707 6.9371 IR Inten -- 0.0272 27.4018 31.0757 Raman Activ -- 26.8364 77.5994 2.1500 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.16 0.10 8 1 0.01 0.00 0.04 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.01 0.00 -0.04 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.34 11 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.34 13 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.36 15 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.36 16 1 -0.06 -0.27 0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.6074 3324.7498 3380.0148 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8459 6.9322 7.5057 IR Inten -- 30.8599 1.1089 0.0013 Raman Activ -- 0.3847 361.6691 23.4406 Depolar (P) -- 0.4949 0.0785 0.7500 Depolar (U) -- 0.6622 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.35 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.35 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 13 1 0.06 -0.28 0.17 0.06 -0.27 0.16 0.07 -0.33 0.18 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 -0.06 -0.28 0.17 -0.06 -0.27 0.16 0.07 0.33 -0.18 40 41 42 A A A Frequencies -- 3384.1121 3397.0442 3403.8653 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5223 7.5742 7.6040 IR Inten -- 1.5590 12.5305 40.0186 Raman Activ -- 36.0108 92.0505 97.7023 Depolar (P) -- 0.7500 0.7499 0.6041 Depolar (U) -- 0.8571 0.8571 0.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.16 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 11 1 -0.07 0.32 0.18 -0.07 0.32 0.18 0.06 -0.30 -0.16 12 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 13 1 -0.07 0.34 -0.19 -0.07 0.31 -0.17 -0.06 0.31 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 15 1 0.00 0.03 0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 16 1 -0.07 -0.34 0.19 0.07 0.31 -0.17 0.06 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.99907 480.31695 758.37771 X 1.00000 -0.00003 0.00000 Y 0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18033 0.11421 Rotational constants (GHZ): 4.53454 3.75740 2.37974 1 imaginary frequencies ignored. Zero-point vibrational energy 398729.5 (Joules/Mol) 95.29863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.71 549.28 568.29 635.41 660.80 (Kelvin) 661.75 711.05 1235.13 1244.58 1254.70 1274.76 1411.46 1560.94 1591.14 1609.99 1627.46 1669.43 1672.51 1709.44 1723.05 1752.33 2009.02 2018.69 2039.57 2048.08 2277.52 2301.57 2404.76 2427.12 2427.40 2514.40 4750.96 4752.29 4758.57 4761.07 4773.29 4783.57 4863.08 4868.98 4887.58 4897.40 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157498 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123023 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444360 Sum of electronic and thermal Free Energies= -231.479779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.564 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.054 15.603 8.941 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.259186D-56 -56.586389 -130.294975 Total V=0 0.185313D+14 13.267907 30.550485 Vib (Bot) 0.650609D-69 -69.186680 -159.308218 Vib (Bot) 1 0.130198D+01 0.114604 0.263885 Vib (Bot) 2 0.473018D+00 -0.325122 -0.748622 Vib (Bot) 3 0.452908D+00 -0.343990 -0.792066 Vib (Bot) 4 0.390925D+00 -0.407906 -0.939239 Vib (Bot) 5 0.370558D+00 -0.431144 -0.992745 Vib (Bot) 6 0.369826D+00 -0.432002 -0.994721 Vib (Bot) 7 0.334269D+00 -0.475904 -1.095810 Vib (V=0) 0.465174D+01 0.667615 1.537241 Vib (V=0) 1 0.189469D+01 0.277537 0.639053 Vib (V=0) 2 0.118829D+01 0.074923 0.172517 Vib (V=0) 3 0.117463D+01 0.069901 0.160953 Vib (V=0) 4 0.113468D+01 0.054875 0.126353 Vib (V=0) 5 0.112235D+01 0.050126 0.115420 Vib (V=0) 6 0.112191D+01 0.049958 0.115032 Vib (V=0) 7 0.110144D+01 0.041963 0.096623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136299D+06 5.134494 11.822610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257138 -0.000010211 0.000173707 2 6 0.000179785 -0.000156332 -0.000116630 3 6 0.000015086 0.000161019 0.000028848 4 6 -0.000027274 0.000152675 0.000053798 5 6 -0.000135688 -0.000216611 0.000069306 6 6 0.000264881 0.000090802 -0.000134998 7 1 0.000037075 -0.000008623 -0.000030792 8 1 -0.000043898 -0.000008065 0.000018833 9 1 0.000037743 0.000007651 -0.000029395 10 1 -0.000045205 0.000002523 0.000027947 11 1 -0.000041140 -0.000023984 0.000014017 12 1 0.000042838 0.000020616 -0.000025147 13 1 0.000030076 -0.000002441 -0.000040429 14 1 0.000002801 0.000005577 -0.000012543 15 1 -0.000013215 0.000001490 -0.000001998 16 1 -0.000046726 -0.000016087 0.000005477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264881 RMS 0.000092211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132002 RMS 0.000033437 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 --- -0.07797 0.00295 0.00919 0.01562 0.01651 Eigenvalues --- 0.01701 0.03077 0.03118 0.03762 0.03991 Eigenvalues --- 0.04917 0.04990 0.05479 0.05884 0.06439 Eigenvalues --- 0.06455 0.06616 0.06641 0.06911 0.07528 Eigenvalues --- 0.08516 0.08729 0.10139 0.13067 0.13197 Eigenvalues --- 0.14250 0.16293 0.22094 0.38556 0.38613 Eigenvalues --- 0.38965 0.39094 0.39281 0.39614 0.39771 Eigenvalues --- 0.39806 0.39886 0.40188 0.40267 0.48024 Eigenvalues --- 0.48503 0.57788 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55552 0.55492 0.15006 0.15006 -0.14979 R10 D41 D6 D21 D34 1 -0.14979 0.11751 -0.11749 -0.11738 0.11736 Angle between quadratic step and forces= 75.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034211 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.00002 0.00000 -0.00019 -0.00019 2.61055 R2 4.04484 -0.00011 0.00000 -0.00086 -0.00086 4.04398 R3 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61023 -0.00013 0.00000 0.00033 0.00033 2.61055 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04744 0.00012 0.00000 -0.00346 -0.00346 4.04398 R8 2.02942 -0.00001 0.00000 0.00003 0.00003 2.02944 R9 2.02996 0.00000 0.00000 0.00008 0.00008 2.03003 R10 2.61022 -0.00013 0.00000 0.00033 0.00033 2.61055 R11 2.02996 0.00000 0.00000 0.00007 0.00007 2.03003 R12 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61074 0.00002 0.00000 -0.00019 -0.00019 2.61055 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80401 0.00003 0.00000 0.00040 0.00040 1.80442 A2 2.08826 -0.00002 0.00000 -0.00016 -0.00016 2.08810 A3 2.07447 -0.00001 0.00000 -0.00009 -0.00009 2.07439 A4 1.76354 0.00002 0.00000 0.00052 0.00052 1.76406 A5 1.59504 0.00001 0.00000 0.00009 0.00009 1.59512 A6 2.00194 -0.00001 0.00000 -0.00029 -0.00029 2.00165 A7 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A8 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A9 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A10 1.80357 0.00000 0.00000 0.00085 0.00085 1.80442 A11 2.08841 0.00000 0.00000 -0.00031 -0.00031 2.08810 A12 2.07496 -0.00001 0.00000 -0.00057 -0.00057 2.07439 A13 1.76306 0.00004 0.00000 0.00100 0.00100 1.76406 A14 1.59440 -0.00001 0.00000 0.00072 0.00072 1.59513 A15 2.00210 0.00000 0.00000 -0.00045 -0.00045 2.00165 A16 1.80355 0.00000 0.00000 0.00087 0.00087 1.80442 A17 1.59443 -0.00001 0.00000 0.00070 0.00070 1.59512 A18 1.76303 0.00004 0.00000 0.00103 0.00103 1.76406 A19 2.07494 -0.00001 0.00000 -0.00055 -0.00055 2.07439 A20 2.08843 0.00000 0.00000 -0.00033 -0.00033 2.08810 A21 2.00211 0.00000 0.00000 -0.00045 -0.00045 2.00165 A22 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A23 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A24 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A25 1.80403 0.00003 0.00000 0.00039 0.00039 1.80442 A26 1.59501 0.00001 0.00000 0.00012 0.00012 1.59512 A27 1.76357 0.00002 0.00000 0.00049 0.00049 1.76406 A28 2.07449 -0.00001 0.00000 -0.00010 -0.00010 2.07439 A29 2.08823 -0.00002 0.00000 -0.00013 -0.00013 2.08810 A30 2.00194 -0.00001 0.00000 -0.00028 -0.00028 2.00165 D1 1.13158 -0.00003 0.00000 -0.00144 -0.00144 1.13015 D2 -1.63834 0.00001 0.00000 0.00033 0.00033 -1.63801 D3 3.07252 0.00001 0.00000 -0.00058 -0.00058 3.07194 D4 0.30260 0.00005 0.00000 0.00119 0.00119 0.30379 D5 -0.59924 -0.00006 0.00000 -0.00175 -0.00175 -0.60100 D6 2.91402 -0.00002 0.00000 0.00001 0.00001 2.91403 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 -2.09683 0.00000 0.00000 0.00014 0.00014 -2.09669 D9 2.17036 0.00000 0.00000 0.00034 0.00034 2.17070 D10 -2.17062 0.00000 0.00000 -0.00008 -0.00008 -2.17070 D11 2.01587 0.00000 0.00000 -0.00007 -0.00007 2.01580 D12 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D13 2.09656 0.00000 0.00000 0.00013 0.00013 2.09669 D14 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D15 -2.01614 0.00000 0.00000 0.00035 0.00035 -2.01580 D16 -1.13123 0.00005 0.00000 0.00108 0.00108 -1.13015 D17 -3.07133 0.00000 0.00000 -0.00062 -0.00062 -3.07194 D18 0.59874 0.00003 0.00000 0.00226 0.00226 0.60100 D19 1.63869 0.00001 0.00000 -0.00069 -0.00069 1.63801 D20 -0.30141 -0.00004 0.00000 -0.00239 -0.00238 -0.30379 D21 -2.91453 -0.00001 0.00000 0.00050 0.00049 -2.91403 D22 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D23 2.09679 -0.00001 0.00000 -0.00010 -0.00010 2.09669 D24 -2.17041 -0.00001 0.00000 -0.00029 -0.00029 -2.17070 D25 2.17015 0.00001 0.00000 0.00055 0.00055 2.17070 D26 -2.01612 0.00000 0.00000 0.00032 0.00032 -2.01580 D27 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D28 -2.09706 0.00001 0.00000 0.00037 0.00037 -2.09669 D29 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D30 2.01584 0.00000 0.00000 -0.00004 -0.00004 2.01580 D31 1.13135 -0.00005 0.00000 -0.00120 -0.00120 1.13015 D32 -1.63857 -0.00001 0.00000 0.00057 0.00057 -1.63801 D33 -0.59863 -0.00003 0.00000 -0.00236 -0.00236 -0.60100 D34 2.91463 0.00001 0.00000 -0.00060 -0.00060 2.91403 D35 3.07141 0.00000 0.00000 0.00053 0.00053 3.07194 D36 0.30149 0.00004 0.00000 0.00230 0.00230 0.30379 D37 -1.13146 0.00003 0.00000 0.00131 0.00131 -1.13015 D38 0.59935 0.00006 0.00000 0.00165 0.00165 0.60100 D39 -3.07243 -0.00001 0.00000 0.00049 0.00049 -3.07194 D40 1.63846 -0.00001 0.00000 -0.00045 -0.00045 1.63801 D41 -2.91392 0.00002 0.00000 -0.00011 -0.00011 -2.91403 D42 -0.30252 -0.00005 0.00000 -0.00127 -0.00127 -0.30379 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-3.078636D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3624 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6482 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8584 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0434 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3888 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.7026 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6901 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4639 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4634 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3367 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6569 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8862 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.016 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3524 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.712 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3359 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.354 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0143 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8851 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6582 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7122 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4633 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3632 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3872 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.045 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8595 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6469 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7024 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8349 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8698 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0425 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3378 -DE/DX = 0.0001 ! ! D5 D(12,1,2,3) -34.3342 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9612 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0073 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1393 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3522 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3673 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5007 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0078 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1239 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0081 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5166 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8146 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9741 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.305 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8902 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2693 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9902 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0073 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1373 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3555 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3405 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.515 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0077 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1527 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0081 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4992 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8215 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8833 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.2992 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.996 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9789 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2741 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.828 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.34 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0375 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8767 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9553 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3329 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RHF|3-21G|C6H10|SMW110|25-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||CHEX BOAT QST 2||0,1|C,0.242446852,1.0192704086,-1.2895638827|C,1.2215806734,0.61683 11107,-0.4018704055|C,1.3391864765,-0.6991017847,0.0011222411|C,-0.479 1919247,-1.0507683496,1.076848508|C,-1.1377193976,0.1605906502,0.99404 65798|C,-1.5747023384,0.6679920293,-0.2143648575|H,0.1402676954,2.0605 723171,-1.5315692602|H,1.658825164,1.3704906049,0.2300969938|H,-1.0018 024563,0.8558959188,1.804383146|H,-1.9198541611,-0.0143681715,-0.96885 49613|H,-2.0261248895,1.6417972993,-0.2495619731|H,-0.0584572756,0.345 3357185,-2.0701217718|H,2.0702907487,-0.9647850951,0.7415300388|H,1.10 54915233,-1.4792043499,-0.6994121894|H,-0.7560331865,-1.8391009241,0.4 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 13:21:39 2012.