Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_boat_qst2_fail.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60315 2.49341 -0.14652 H -2.55626 1.99702 -0.15356 H -1.607 3.53442 -0.40808 C -0.49325 1.86033 0.16903 H 0.44336 2.39187 0.16503 C -0.40841 0.39713 0.52759 H -1.40516 -0.02416 0.60322 H 0.07415 0.27922 1.49282 C 0.40864 -0.39701 -0.52752 H -0.07384 -0.27892 -1.49278 H 1.40543 0.02418 -0.60305 C 0.49324 -1.86025 -0.16907 H -0.44349 -2.39158 -0.16522 C 1.60297 -2.49363 0.14648 H 2.5562 -1.99746 0.15367 H 1.60656 -3.53467 0.40794 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35277 -0.05576 0.68943 H 0.55125 -1.09934 0.90913 H -0.32399 0.3192 1.45091 C 1.64086 0.72974 0.71259 H 1.53605 1.79571 0.60071 C 2.8403 0.20237 0.83689 H 2.9848 -0.85643 0.95061 H 3.72789 0.80596 0.83332 C -2.84036 -0.20265 -0.83693 H -3.72778 -0.80648 -0.8334 H -2.98513 0.85613 -0.95059 C -1.64077 -0.7297 -0.71259 H -1.53568 -1.79565 -0.60078 C -0.35282 0.05602 -0.68939 H -0.55143 1.09957 -0.90903 H 0.32404 -0.31878 -1.45087 Iteration 1 RMS(Cart)= 0.13900125 RMS(Int)= 1.17949362 Iteration 2 RMS(Cart)= 0.13024813 RMS(Int)= 1.13450394 Iteration 3 RMS(Cart)= 0.10604649 RMS(Int)= 1.10279491 Iteration 4 RMS(Cart)= 0.08548687 RMS(Int)= 1.08153581 Iteration 5 RMS(Cart)= 0.06911500 RMS(Int)= 1.06606483 Iteration 6 RMS(Cart)= 0.06247466 RMS(Int)= 1.05388185 Iteration 7 RMS(Cart)= 0.05837787 RMS(Int)= 1.04426951 Iteration 8 RMS(Cart)= 0.05376604 RMS(Int)= 1.03659421 Iteration 9 RMS(Cart)= 0.05043515 RMS(Int)= 1.03065723 Iteration 10 RMS(Cart)= 0.04785585 RMS(Int)= 1.02644072 Iteration 11 RMS(Cart)= 0.04528118 RMS(Int)= 1.02385468 Iteration 12 RMS(Cart)= 0.04273733 RMS(Int)= 1.02270033 Iteration 13 RMS(Cart)= 0.03997635 RMS(Int)= 1.02272222 Iteration 14 RMS(Cart)= 0.03777104 RMS(Int)= 1.02246841 Iteration 15 RMS(Cart)= 0.05015561 RMS(Int)= 1.00978068 Iteration 16 RMS(Cart)= 0.03207181 RMS(Int)= 1.00424576 Iteration 17 RMS(Cart)= 0.03084086 RMS(Int)= 1.00150988 Iteration 18 RMS(Cart)= 0.01666147 RMS(Int)= 1.00022412 Iteration 19 RMS(Cart)= 0.00386712 RMS(Int)= 0.99966489 Iteration 20 RMS(Cart)= 0.00205314 RMS(Int)= 0.99938472 Iteration 21 RMS(Cart)= 0.00126042 RMS(Int)= 0.99923362 Iteration 22 RMS(Cart)= 0.00084811 RMS(Int)= 0.99914662 Iteration 23 RMS(Cart)= 0.00060525 RMS(Int)= 0.99909269 Iteration 24 RMS(Cart)= 0.00044733 RMS(Int)= 0.99905652 Iteration 25 RMS(Cart)= 0.00033756 RMS(Int)= 0.99903043 Iteration 26 RMS(Cart)= 0.00025805 RMS(Int)= 0.99901044 Iteration 27 RMS(Cart)= 0.00019903 RMS(Int)= 0.99899448 Iteration 28 RMS(Cart)= 0.00015456 RMS(Int)= 0.99898139 Iteration 29 RMS(Cart)= 0.00012074 RMS(Int)= 0.99897049 Iteration 30 RMS(Cart)= 0.00009481 RMS(Int)= 0.99896135 Iteration 31 RMS(Cart)= 0.00007482 RMS(Int)= 0.99895365 Iteration 32 RMS(Cart)= 0.00005932 RMS(Int)= 0.99894717 Iteration 33 RMS(Cart)= 0.00004723 RMS(Int)= 0.99894171 Iteration 34 RMS(Cart)= 0.00003776 RMS(Int)= 0.99893713 Iteration 35 RMS(Cart)= 0.00003030 RMS(Int)= 0.99893329 Iteration 36 RMS(Cart)= 0.00002439 RMS(Int)= 0.99893008 Iteration 37 RMS(Cart)= 0.00001969 RMS(Int)= 0.99892739 Iteration 38 RMS(Cart)= 0.00001594 RMS(Int)= 0.99892515 Iteration 39 RMS(Cart)= 0.00001294 RMS(Int)= 0.99892329 Iteration 40 RMS(Cart)= 0.00001052 RMS(Int)= 0.99892174 Iteration 41 RMS(Cart)= 0.00000857 RMS(Int)= 0.99892045 Iteration 42 RMS(Cart)= 0.00000699 RMS(Int)= 0.99891938 Iteration 43 RMS(Cart)= 0.00000571 RMS(Int)= 0.99891850 Iteration 44 RMS(Cart)= 0.00000467 RMS(Int)= 0.99891777 Iteration 45 RMS(Cart)= 0.00000382 RMS(Int)= 0.99891716 Iteration 46 RMS(Cart)= 0.00000313 RMS(Int)= 0.99891666 Iteration 47 RMS(Cart)= 0.00000257 RMS(Int)= 0.99891624 Iteration 48 RMS(Cart)= 0.00000210 RMS(Int)= 0.99891590 Iteration 49 RMS(Cart)= 0.00000173 RMS(Int)= 0.99891562 Iteration 50 RMS(Cart)= 0.00000142 RMS(Int)= 0.99891539 Iteration 51 RMS(Cart)= 0.00000116 RMS(Int)= 0.99891519 Iteration 52 RMS(Cart)= 0.00000096 RMS(Int)= 0.99891504 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.99891491 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.99891480 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.99891471 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.99891464 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.99891457 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.99891453 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.99891448 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.99891445 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.99891442 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0308 2.0404 0.0096 0.0096 2 2.0284 2.0399 0.0115 0.0115 1.0000 3 2.4872 2.6478 0.1821 0.1607 0.8823 4 11.2173 7.0925 -4.1414 -4.1249 0.9960 5 2.0351 2.0351 0.0000 0.0000 6 2.8514 2.6464 -0.1821 -0.2050 1.1257 7 2.0499 2.0404 -0.0096 -0.0096 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.9345 7.0925 4.1414 4.1579 1.0040 10 2.0514 2.0399 -0.0115 -0.0115 1.0000 11 2.0499 2.0403 -0.0095 -0.0095 12 2.8514 2.6478 -0.1821 -0.2035 1.1177 13 2.0351 2.0351 0.0000 0.0000 14 2.4872 2.6464 0.1821 0.1592 0.8743 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 2.0300 2.0371 -0.0750 0.0071 -0.0948 18 2.1262 2.2793 -0.1035 0.1531 -1.4796 19 1.6622 1.7005 0.1236 0.0383 0.3099 20 2.1270 1.9294 -0.1038 -0.1976 1.9041 21 2.5477 2.2605 -0.3284 -0.2872 0.8746 22 0.5127 1.0513 0.7153 0.5386 0.7529 23 2.0888 2.0638 -0.0364 -0.0250 0.6865 24 2.1783 2.1452 0.0000 -0.0332 25 2.0160 2.0561 0.0364 0.0401 1.1029 26 1.9193 2.2508 0.1035 0.3315 3.2039 27 1.9194 1.9466 0.1038 0.0271 0.2615 28 1.9434 0.9543 -0.7153 -0.9891 1.3826 29 1.8800 2.0487 0.0750 0.1687 2.2500 30 1.9094 1.7518 -0.1236 -0.1577 1.2756 31 1.8909 2.2623 0.3284 0.3713 1.1307 32 1.8909 2.2604 0.3283 0.3695 1.1255 33 1.9095 1.7006 -0.1235 -0.2088 1.6909 34 1.9434 1.0512 -0.7155 -0.8922 1.2470 35 1.8800 2.0371 0.0750 0.1571 2.0945 36 1.9195 1.9294 0.1038 0.0099 0.0956 37 1.9194 2.2793 0.1034 0.3600 3.4803 38 2.0159 2.0637 0.0364 0.0479 1.3132 39 2.1784 2.1453 0.0000 -0.0332 40 2.0888 2.0561 -0.0364 -0.0327 0.8971 41 0.5124 0.9542 0.7155 0.4418 0.6175 42 1.6624 1.7519 0.1235 0.0894 0.7240 43 2.5475 2.2622 -0.3283 -0.2853 0.8691 44 2.1262 2.2508 -0.1034 0.1246 -1.2043 45 2.1270 1.9466 -0.1038 -0.1804 1.7387 46 2.0300 2.0487 -0.0750 0.0187 -0.2498 47 -3.1414 3.1152 0.0500 6.2566 125.1223 48 0.0191 0.1818 0.0497 0.1627 3.2771 49 -0.0031 -0.3328 -0.4854 -0.3297 0.6792 50 -3.1258 3.0170 2.6559 6.1428 2.3129 51 2.6543 1.8426 -0.7660 -0.8116 1.0596 52 -0.4684 -1.0907 -0.7663 -0.6223 0.8121 53 0.4113 0.9226 0.3024 0.5112 1.6903 54 -3.1415 -3.0773 3.1415 0.0642 0.0204 55 -0.3730 -0.6455 -0.3618 -0.2725 0.7531 56 -2.3569 -1.4171 0.6640 0.9398 1.4153 57 0.3735 0.8663 0.3615 0.4928 1.3633 58 -3.1413 -2.9852 3.1413 0.1561 0.0497 59 -3.1414 -3.0402 3.1414 0.1012 0.0322 60 -0.4110 -0.7569 -0.3028 -0.3458 1.1423 61 2.3574 1.6749 -0.6645 -0.6825 1.0272 62 -0.1184 -0.1581 0.0497 -0.0398 -0.8007 63 -2.1859 -2.9981 2.6559 -0.8122 -0.3058 64 2.0011 1.1191 -0.7663 -0.8819 1.1509 65 3.0414 -3.0924 0.0500 -6.1338 -122.6665 66 0.9739 0.3508 -0.4854 -0.6231 1.2837 67 -1.1223 -1.8151 -0.7660 -0.6928 0.9044 68 -1.0284 -1.4171 -0.6645 -0.3887 0.5850 69 1.0166 0.9225 -0.3028 -0.0940 0.3106 70 -3.1414 -3.0403 3.1414 0.1012 0.0322 71 1.0967 0.8662 -0.3618 -0.2305 0.6370 72 -3.1414 -3.0773 3.1415 0.0642 0.0204 73 -1.0162 -0.7569 0.3024 0.2593 0.8575 74 -3.1414 -2.9853 3.1413 0.1562 0.0497 75 -1.0964 -0.6456 0.3615 0.4508 1.2472 76 1.0288 1.6748 0.6640 0.6460 0.9728 77 1.1223 1.8426 0.7659 0.7203 0.9404 78 -2.0011 -1.0909 0.7663 0.9103 1.1879 79 -0.9738 -0.3327 0.4854 0.6411 1.3208 80 2.1859 3.0170 -2.6559 0.8311 -0.3129 81 -3.0414 3.1152 -0.0500 6.1566 -123.1103 82 0.1183 0.1817 -0.0497 0.0634 -1.2768 83 0.4686 1.1193 0.7663 0.6507 0.8492 84 -0.0190 -0.1581 -0.0497 -0.1391 2.8007 85 3.1259 -2.9981 -2.6559 -6.1240 2.3058 86 -2.6542 -1.8151 0.7659 0.8392 1.0956 87 3.1414 -3.0924 -0.0500 -6.2338 124.6548 88 0.0031 0.3507 0.4854 0.3477 0.7162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R3 R(1,4) 1.4012 1.3161 1.5089 calculate D2E/DX2 analyti! ! R4 R(1,14) 3.7532 5.936 1.5529 calculate D2E/DX2 analyti! ! R5 R(4,5) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(4,6) 1.4004 1.5089 1.3161 calculate D2E/DX2 analyti! ! R7 R(6,7) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R8 R(6,8) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R9 R(6,9) 3.7532 1.5529 5.936 calculate D2E/DX2 analyti! ! R10 R(9,10) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R11 R(9,11) 1.0797 1.0848 1.0747 calculate D2E/DX2 analyti! ! R12 R(9,12) 1.4012 1.5089 1.3161 calculate D2E/DX2 analyti! ! R13 R(12,13) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(12,14) 1.4004 1.3161 1.5089 calculate D2E/DX2 analyti! ! R15 R(14,15) 1.0797 1.0747 1.0848 calculate D2E/DX2 analyti! ! R16 R(14,16) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 116.7158 116.3085 107.7156 calculate D2E/DX2 analyti! ! A2 A(2,1,4) 130.5942 121.8241 109.9692 calculate D2E/DX2 analyti! ! A3 A(2,1,14) 97.4323 95.2377 109.4033 calculate D2E/DX2 analyti! ! A4 A(3,1,4) 110.5455 121.8671 109.9751 calculate D2E/DX2 analyti! ! A5 A(3,1,14) 129.5173 145.9728 108.3431 calculate D2E/DX2 analyti! ! A6 A(4,1,14) 60.2328 29.3749 111.3478 calculate D2E/DX2 analyti! ! A7 A(1,4,5) 118.2457 119.6773 115.5064 calculate D2E/DX2 analyti! ! A8 A(1,4,6) 122.9082 124.8082 124.8082 calculate D2E/DX2 analyti! ! A9 A(5,4,6) 117.8065 115.5064 119.6773 calculate D2E/DX2 analyti! ! A10 A(4,6,7) 128.9602 109.9692 121.8241 calculate D2E/DX2 analyti! ! A11 A(4,6,8) 111.53 109.9751 121.8671 calculate D2E/DX2 analyti! ! A12 A(4,6,9) 54.6783 111.3478 29.3749 calculate D2E/DX2 analyti! ! A13 A(7,6,8) 117.3825 107.7156 116.3085 calculate D2E/DX2 analyti! ! A14 A(7,6,9) 100.3685 109.4033 95.2377 calculate D2E/DX2 analyti! ! A15 A(8,6,9) 129.6176 108.3431 145.9728 calculate D2E/DX2 analyti! ! A16 A(6,9,10) 129.5124 108.3413 145.9609 calculate D2E/DX2 analyti! ! A17 A(6,9,11) 97.4387 109.404 95.2512 calculate D2E/DX2 analyti! ! A18 A(6,9,12) 60.2283 111.3465 29.3606 calculate D2E/DX2 analyti! ! A19 A(10,9,11) 116.7146 107.7143 116.3087 calculate D2E/DX2 analyti! ! A20 A(10,9,12) 110.5453 109.977 121.8673 calculate D2E/DX2 analyti! ! A21 A(11,9,12) 130.5963 109.9711 121.8238 calculate D2E/DX2 analyti! ! A22 A(9,12,13) 118.243 115.501 119.6771 calculate D2E/DX2 analyti! ! A23 A(9,12,14) 122.9142 124.8139 124.8139 calculate D2E/DX2 analyti! ! A24 A(13,12,14) 117.804 119.6771 115.501 calculate D2E/DX2 analyti! ! A25 A(1,14,12) 54.6741 29.3606 111.3465 calculate D2E/DX2 analyti! ! A26 A(1,14,15) 100.3742 95.2512 109.404 calculate D2E/DX2 analyti! ! A27 A(1,14,16) 129.6128 145.9609 108.3413 calculate D2E/DX2 analyti! ! A28 A(12,14,15) 128.961 121.8238 109.9711 calculate D2E/DX2 analyti! ! A29 A(12,14,16) 111.5302 121.8673 109.977 calculate D2E/DX2 analyti! ! A30 A(15,14,16) 117.382 116.3087 107.7143 calculate D2E/DX2 analyti! ! D1 D(2,1,4,5) 178.4858 -179.9897 -174.2597 calculate D2E/DX2 analyti! ! D2 D(2,1,4,6) 10.4151 1.0924 6.782 calculate D2E/DX2 analyti! ! D3 D(3,1,4,5) -19.068 -0.1793 -55.799 calculate D2E/DX2 analyti! ! D4 D(3,1,4,6) 172.8612 -179.0972 125.2427 calculate D2E/DX2 analyti! ! D5 D(14,1,4,5) 105.5755 152.0779 64.3058 calculate D2E/DX2 analyti! ! D6 D(14,1,4,6) -62.4953 -26.84 -114.6526 calculate D2E/DX2 analyti! ! D7 D(2,1,14,12) 52.8598 23.5682 58.2259 calculate D2E/DX2 analyti! ! D8 D(2,1,14,15) -176.3147 -179.993 179.9916 calculate D2E/DX2 analyti! ! D9 D(2,1,14,16) -36.9868 -21.374 -62.8385 calculate D2E/DX2 analyti! ! D10 D(3,1,14,12) -81.1918 -135.0403 -58.9462 calculate D2E/DX2 analyti! ! D11 D(3,1,14,15) 49.6337 21.3985 62.8194 calculate D2E/DX2 analyti! ! D12 D(3,1,14,16) -171.0384 -179.9825 179.9893 calculate D2E/DX2 analyti! ! D13 D(4,1,14,12) -174.1911 -179.99 179.9896 calculate D2E/DX2 analyti! ! D14 D(4,1,14,15) -43.3656 -23.5512 -58.2447 calculate D2E/DX2 analyti! ! D15 D(4,1,14,16) 95.9623 135.0678 58.9252 calculate D2E/DX2 analyti! ! D16 D(1,4,6,7) -9.0599 -6.782 -1.0924 calculate D2E/DX2 analyti! ! D17 D(1,4,6,8) -171.7811 -125.2427 179.0972 calculate D2E/DX2 analyti! ! D18 D(1,4,6,9) 64.1224 114.6526 26.84 calculate D2E/DX2 analyti! ! D19 D(5,4,6,7) -177.18 174.2597 179.9897 calculate D2E/DX2 analyti! ! D20 D(5,4,6,8) 20.0988 55.799 0.1793 calculate D2E/DX2 analyti! ! D21 D(5,4,6,9) -103.9976 -64.3058 -152.0779 calculate D2E/DX2 analyti! ! D22 D(4,6,9,10) -81.1959 -58.9252 -135.0678 calculate D2E/DX2 analyti! ! D23 D(4,6,9,11) 52.8569 58.2447 23.5512 calculate D2E/DX2 analyti! ! D24 D(4,6,9,12) -174.194 -179.9896 179.99 calculate D2E/DX2 analyti! ! D25 D(7,6,9,10) 49.6315 62.8385 21.374 calculate D2E/DX2 analyti! ! D26 D(7,6,9,11) -176.3156 -179.9916 179.993 calculate D2E/DX2 analyti! ! D27 D(7,6,9,12) -43.3665 -58.2259 -23.5682 calculate D2E/DX2 analyti! ! D28 D(8,6,9,10) -171.0423 -179.9893 179.9825 calculate D2E/DX2 analyti! ! D29 D(8,6,9,11) -36.9894 -62.8194 -21.3985 calculate D2E/DX2 analyti! ! D30 D(8,6,9,12) 95.9597 58.9462 135.0403 calculate D2E/DX2 analyti! ! D31 D(6,9,12,13) 105.573 64.3055 152.0755 calculate D2E/DX2 analyti! ! D32 D(6,9,12,14) -62.5021 -114.6569 -26.8467 calculate D2E/DX2 analyti! ! D33 D(10,9,12,13) -19.0647 -55.7973 -0.1764 calculate D2E/DX2 analyti! ! D34 D(10,9,12,14) 172.8603 125.2403 -179.0985 calculate D2E/DX2 analyti! ! D35 D(11,9,12,13) 178.4866 -174.2587 -179.9892 calculate D2E/DX2 analyti! ! D36 D(11,9,12,14) 10.4116 6.7789 1.0887 calculate D2E/DX2 analyti! ! D37 D(9,12,14,1) 64.1295 26.8467 114.6569 calculate D2E/DX2 analyti! ! D38 D(9,12,14,15) -9.057 -1.0887 -6.7789 calculate D2E/DX2 analyti! ! D39 D(9,12,14,16) -171.7801 179.0985 -125.2403 calculate D2E/DX2 analyti! ! D40 D(13,12,14,1) -103.9948 -152.0755 -64.3055 calculate D2E/DX2 analyti! ! D41 D(13,12,14,15) -177.1813 179.9892 174.2587 calculate D2E/DX2 analyti! ! D42 D(13,12,14,16) 20.0956 0.1764 55.7973 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089267 1.456781 -0.253860 2 1 0 -2.018746 0.952208 -0.471221 3 1 0 -0.881334 2.354438 -0.816197 4 6 0 -0.239453 1.364063 0.856320 5 1 0 0.664593 1.949286 0.856424 6 6 0 -0.380591 0.379762 1.842409 7 1 0 -1.182396 -0.329352 1.983967 8 1 0 0.275013 0.561705 2.680458 9 6 0 0.460126 -0.261235 -1.758801 10 1 0 -0.192064 -0.314858 -2.617304 11 1 0 1.299871 0.413835 -1.828601 12 6 0 0.227048 -1.340389 -0.896024 13 1 0 -0.705017 -1.872393 -0.985609 14 6 0 1.026190 -1.606558 0.222752 15 1 0 1.962573 -1.153197 0.511563 16 1 0 0.773445 -2.554191 0.673716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079709 0.000000 3 H 1.079466 1.838196 0.000000 4 C 1.401171 2.257848 2.046990 0.000000 5 H 2.133382 3.155490 2.313374 1.076934 0.000000 6 C 2.461003 2.892080 3.349369 1.400407 2.127906 7 H 2.864754 2.893066 3.890281 2.242406 3.142438 8 H 3.357476 3.917513 4.096050 2.058138 2.324706 9 C 2.759899 3.045507 3.087031 3.157509 3.430395 10 H 3.086996 3.089967 3.293056 3.858379 4.234029 11 H 3.045575 3.625679 3.090074 3.237476 3.157617 12 C 3.157407 3.237290 3.858319 3.256132 3.752929 13 H 3.430233 3.157349 4.233897 3.752879 4.458043 14 C 3.753180 4.037390 4.517472 3.290570 3.629920 15 H 4.087981 4.609718 4.706831 3.362198 3.380692 16 H 4.518626 4.626234 5.390062 4.051175 4.508496 6 7 8 9 10 6 C 0.000000 7 H 1.079709 0.000000 8 H 1.079466 1.844755 0.000000 9 C 3.753184 4.087888 4.518686 0.000000 10 H 4.517420 4.706662 5.390066 1.079470 0.000000 11 H 4.037502 4.609734 4.626425 1.079705 1.838184 12 C 3.290465 3.362005 4.051110 1.401172 2.046991 13 H 3.629757 3.380422 4.508364 2.133357 2.313323 14 C 2.923660 3.100158 3.362432 2.461072 3.349411 15 H 3.100247 3.568967 3.239268 2.864873 3.890384 16 H 3.362398 3.239132 3.739553 3.357522 4.096051 11 12 13 14 15 11 H 0.000000 12 C 2.257864 0.000000 13 H 3.155479 1.076939 0.000000 14 C 2.892220 1.400405 2.127882 0.000000 15 H 2.893291 2.242408 3.142421 1.079705 0.000000 16 H 3.917638 2.058142 2.324663 1.079470 1.844751 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 1.343332 -1.213673 -0.315731 2 1 0 1.187166 -1.386527 -1.370011 3 1 0 1.622514 -2.069342 0.280201 4 6 0 1.581200 -0.025609 0.387975 5 1 0 1.685723 -0.079520 1.458468 6 6 0 1.449085 1.241966 -0.192490 7 1 0 1.293700 1.501138 -1.229050 8 1 0 1.811170 2.018210 0.464462 9 6 0 -1.343359 -1.213716 0.315721 10 1 0 -1.622492 -2.069346 -0.280297 11 1 0 -1.187267 -1.386669 1.369992 12 6 0 -1.581133 -0.025605 -0.387940 13 1 0 -1.685591 -0.079510 -1.458445 14 6 0 -1.449117 1.241993 0.192491 15 1 0 -1.293824 1.501221 1.229047 16 1 0 -1.811154 2.018208 -0.464529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3470967 2.5761989 1.8361509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0338235026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.33D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723405. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.542503681 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0042 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699343. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 6.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 1.71D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 7.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 4.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-12 3.05D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -11.18078 -11.18009 -11.17328 -11.17276 -11.17082 Alpha occ. eigenvalues -- -11.17064 -1.06103 -1.04445 -0.91304 -0.89423 Alpha occ. eigenvalues -- -0.74842 -0.74836 -0.63644 -0.63298 -0.60934 Alpha occ. eigenvalues -- -0.60180 -0.51462 -0.51244 -0.50366 -0.49803 Alpha occ. eigenvalues -- -0.44112 -0.34489 -0.22517 Alpha virt. eigenvalues -- 0.05871 0.20318 0.25863 0.28275 0.28279 Alpha virt. eigenvalues -- 0.31130 0.32298 0.32912 0.34424 0.37265 Alpha virt. eigenvalues -- 0.38502 0.40185 0.42450 0.51398 0.51968 Alpha virt. eigenvalues -- 0.57809 0.58121 0.85745 0.87256 0.93019 Alpha virt. eigenvalues -- 0.93412 0.95404 1.00768 1.02224 1.02339 Alpha virt. eigenvalues -- 1.04856 1.07056 1.10209 1.11819 1.13519 Alpha virt. eigenvalues -- 1.18212 1.25863 1.29705 1.30417 1.32921 Alpha virt. eigenvalues -- 1.33787 1.34706 1.38846 1.39134 1.40882 Alpha virt. eigenvalues -- 1.41227 1.49191 1.57694 1.58205 1.64511 Alpha virt. eigenvalues -- 1.70947 1.79065 1.83386 2.02073 2.14362 Alpha virt. eigenvalues -- 2.18022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.389479 0.385902 0.422626 -0.040323 -0.096894 2 H 0.389479 0.442279 -0.023577 -0.030669 0.001329 -0.000144 3 H 0.385902 -0.023577 0.499101 -0.064387 -0.002857 0.003762 4 C 0.422626 -0.030669 -0.064387 5.193340 0.410714 0.448936 5 H -0.040323 0.001329 -0.002857 0.410714 0.446503 -0.039868 6 C -0.096894 -0.000144 0.003762 0.448936 -0.039868 5.261503 7 H -0.000039 0.000716 0.000001 -0.033571 0.001407 0.391018 8 H 0.003640 0.000003 -0.000110 -0.062870 -0.002605 0.386972 9 C 0.086599 -0.001206 -0.000414 -0.008334 0.000214 -0.007066 10 H -0.000413 0.000064 0.000001 0.000055 -0.000001 0.000007 11 H -0.001206 0.000015 0.000064 -0.000023 0.000129 0.000053 12 C -0.008336 -0.000024 0.000055 -0.013475 0.000059 -0.004859 13 H 0.000214 0.000129 -0.000001 0.000059 0.000003 0.000044 14 C -0.007066 0.000053 0.000007 -0.004858 0.000044 0.062490 15 H 0.000024 0.000001 0.000000 0.000076 0.000058 -0.000300 16 H 0.000005 0.000000 0.000000 0.000025 0.000000 -0.000016 7 8 9 10 11 12 1 C -0.000039 0.003640 0.086599 -0.000413 -0.001206 -0.008336 2 H 0.000716 0.000003 -0.001206 0.000064 0.000015 -0.000024 3 H 0.000001 -0.000110 -0.000414 0.000001 0.000064 0.000055 4 C -0.033571 -0.062870 -0.008334 0.000055 -0.000023 -0.013475 5 H 0.001407 -0.002605 0.000214 -0.000001 0.000129 0.000059 6 C 0.391018 0.386972 -0.007066 0.000007 0.000053 -0.004859 7 H 0.445621 -0.023056 0.000024 0.000000 0.000001 0.000076 8 H -0.023056 0.499736 0.000005 0.000000 0.000000 0.000025 9 C 0.000024 0.000005 5.267898 0.385904 0.389477 0.422630 10 H 0.000000 0.000000 0.385904 0.499104 -0.023579 -0.064388 11 H 0.000001 0.000000 0.389477 -0.023579 0.442280 -0.030666 12 C 0.000076 0.000025 0.422630 -0.064388 -0.030666 5.193307 13 H 0.000058 0.000000 -0.040329 -0.002858 0.001329 0.410716 14 C -0.000300 -0.000016 -0.096873 0.003761 -0.000143 0.448938 15 H 0.000005 0.000057 -0.000039 0.000001 0.000715 -0.033571 16 H 0.000057 -0.000005 0.003639 -0.000110 0.000003 -0.062870 13 14 15 16 1 C 0.000214 -0.007066 0.000024 0.000005 2 H 0.000129 0.000053 0.000001 0.000000 3 H -0.000001 0.000007 0.000000 0.000000 4 C 0.000059 -0.004858 0.000076 0.000025 5 H 0.000003 0.000044 0.000058 0.000000 6 C 0.000044 0.062490 -0.000300 -0.000016 7 H 0.000058 -0.000300 0.000005 0.000057 8 H 0.000000 -0.000016 0.000057 -0.000005 9 C -0.040329 -0.096873 -0.000039 0.003639 10 H -0.002858 0.003761 0.000001 -0.000110 11 H 0.001329 -0.000143 0.000715 0.000003 12 C 0.410716 0.448938 -0.033571 -0.062870 13 H 0.446522 -0.039873 0.001407 -0.002605 14 C -0.039873 5.261504 0.391017 0.386974 15 H 0.001407 0.391017 0.445624 -0.023056 16 H -0.002605 0.386974 -0.023056 0.499737 Mulliken charges: 1 1 C -0.402108 2 H 0.221552 3 H 0.202452 4 C -0.257642 5 H 0.225194 6 C -0.405638 7 H 0.217983 8 H 0.198225 9 C -0.402130 10 H 0.202450 11 H 0.221551 12 C -0.257618 13 H 0.225184 14 C -0.405660 15 H 0.217980 16 H 0.198223 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021897 4 C -0.032449 6 C 0.010571 9 C 0.021872 12 C -0.032434 14 C 0.010544 APT charges: 1 1 C -0.973560 2 H 0.444369 3 H 0.498831 4 C -0.355659 5 H 0.433566 6 C -1.001968 7 H 0.433654 8 H 0.520779 9 C -0.973560 10 H 0.498815 11 H 0.444403 12 C -0.355687 13 H 0.433540 14 C -1.001967 15 H 0.433681 16 H 0.520765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030360 4 C 0.077908 6 C -0.047536 9 C -0.030343 12 C 0.077853 14 C -0.047522 Electronic spatial extent (au): = 716.9754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2515 Z= -0.0001 Tot= 0.2515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0428 YY= -36.9950 ZZ= -34.8002 XY= 0.0000 XZ= 1.4109 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7634 YY= 1.2843 ZZ= 3.4791 XY= 0.0000 XZ= 1.4109 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.6262 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.4417 XXZ= 0.0010 XZZ= 0.0001 YZZ= -0.3503 YYZ= 0.0002 XYZ= 0.1241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -623.8045 YYYY= -333.9071 ZZZZ= -89.5220 XXXY= -0.0002 XXXZ= 13.2242 YYYX= -0.0001 YYYZ= -0.0003 ZZZX= 1.4845 ZZZY= -0.0003 XXYY= -140.3358 XXZZ= -103.3030 YYZZ= -65.9756 XXYZ= 0.0000 YYXZ= 2.1613 ZZXY= 0.0000 N-N= 2.120338235026D+02 E-N=-9.617640136791D+02 KE= 2.305681208847D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.530 0.000 87.704 -6.835 0.000 50.604 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.042239313 0.012618231 -0.014405812 2 1 0.008412094 -0.000661651 0.013069420 3 1 -0.009015617 -0.006599563 -0.011261309 4 6 -0.039464845 -0.055776178 0.001982125 5 1 -0.008164165 0.005670913 0.004532800 6 6 0.029590081 0.023216998 -0.011365142 7 1 0.001528226 0.010905156 -0.008239529 8 1 -0.000968071 -0.016476634 0.002035737 9 6 -0.045989455 -0.005491324 0.002425162 10 1 0.004638778 0.014917232 -0.002743901 11 1 -0.001472043 -0.012516485 0.009120579 12 6 0.049275899 0.037099828 0.029409686 13 1 0.007566985 -0.004532384 -0.006445664 14 6 -0.036448635 -0.010177243 -0.010565850 15 1 -0.007662842 0.000760409 -0.011392871 16 1 0.005934296 0.007042696 0.013844569 ------------------------------------------------------------------- Cartesian Forces: Max 0.055776178 RMS 0.019837113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028533372 RMS 0.009641671 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16256 -0.00611 0.00696 0.00747 0.01646 Eigenvalues --- 0.01658 0.01757 0.02008 0.02044 0.02105 Eigenvalues --- 0.02155 0.02213 0.02315 0.02396 0.02464 Eigenvalues --- 0.03013 0.03812 0.06421 0.06464 0.06660 Eigenvalues --- 0.06976 0.07153 0.07252 0.08140 0.12178 Eigenvalues --- 0.14251 0.14284 0.21280 0.36295 0.37976 Eigenvalues --- 0.38305 0.38337 0.38429 0.38612 0.38704 Eigenvalues --- 0.38726 0.38790 0.38792 0.38870 0.40164 Eigenvalues --- 0.45583 0.521481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A6 A18 A12 A25 D18 1 0.27799 0.27799 -0.26889 -0.26889 -0.18461 D37 R3 R12 D21 D40 1 -0.18460 0.17614 0.17614 -0.17599 -0.17598 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00142 -0.00142 0.00000 0.02155 2 R2 0.00171 -0.00171 -0.01805 -0.00611 3 R3 0.03963 -0.03963 0.00080 0.00696 4 R4 -0.65270 0.65270 0.00000 0.00747 5 R5 0.00000 0.00000 0.00324 0.01646 6 R6 -0.03932 0.03932 0.00001 0.01658 7 R7 -0.00142 0.00142 -0.00447 0.01757 8 R8 -0.00171 0.00171 0.00142 0.02008 9 R9 0.65270 -0.65270 0.00000 0.02044 10 R10 -0.00172 0.00172 0.00000 0.02105 11 R11 -0.00142 0.00142 0.00820 -0.16256 12 R12 -0.03963 0.03963 0.00000 0.02213 13 R13 0.00000 0.00000 0.00185 0.02315 14 R14 0.03932 -0.03932 0.00000 0.02396 15 R15 0.00142 -0.00142 -0.00438 0.02464 16 R16 0.00172 -0.00172 0.00000 0.03013 17 A1 -0.01287 0.01287 -0.00418 0.03812 18 A2 -0.00582 0.00582 -0.00003 0.06421 19 A3 -0.00345 0.00345 -0.01602 0.06464 20 A4 0.00194 -0.00194 -0.01275 0.06660 21 A5 -0.02110 0.02110 0.00000 0.06976 22 A6 0.08331 -0.08331 -0.00001 0.07153 23 A7 0.00245 -0.00245 -0.00957 0.07252 24 A8 -0.00152 0.00152 -0.00025 0.08140 25 A9 -0.00101 0.00101 0.00000 0.12178 26 A10 0.00524 -0.00524 -0.00005 0.14251 27 A11 0.00077 -0.00077 -0.00275 0.14284 28 A12 -0.08498 0.08498 0.02954 0.21280 29 A13 0.01069 -0.01069 0.00118 0.36295 30 A14 0.00224 -0.00224 0.00000 0.37976 31 A15 0.01945 -0.01945 0.00005 0.38305 32 A16 0.02108 -0.02108 0.00673 0.38337 33 A17 0.00347 -0.00347 0.00019 0.38429 34 A18 -0.08334 0.08334 0.00000 0.38612 35 A19 0.01287 -0.01287 -0.00007 0.38704 36 A20 -0.00195 0.00195 -0.00984 0.38726 37 A21 0.00582 -0.00582 -0.00168 0.38790 38 A22 -0.00244 0.00244 -0.00311 0.38792 39 A23 0.00152 -0.00152 -0.00208 0.38870 40 A24 0.00100 -0.00100 0.00000 0.40164 41 A25 0.08500 -0.08500 -0.00521 0.45583 42 A26 -0.00226 0.00226 0.00000 0.52148 43 A27 -0.01944 0.01944 0.000001000.00000 44 A28 -0.00524 0.00524 0.000001000.00000 45 A29 -0.00077 0.00077 0.000001000.00000 46 A30 -0.01069 0.01069 0.000001000.00000 47 D1 0.01409 -0.01409 0.000001000.00000 48 D2 0.01462 -0.01462 0.000001000.00000 49 D3 -0.05468 0.05468 0.000001000.00000 50 D4 -0.05416 0.05416 0.000001000.00000 51 D5 -0.07484 0.07484 0.000001000.00000 52 D6 -0.07431 0.07431 0.000001000.00000 53 D7 0.03661 -0.03661 0.000001000.00000 54 D8 0.00018 -0.00018 0.000001000.00000 55 D9 -0.04658 0.04658 0.000001000.00000 56 D10 0.08258 -0.08258 0.000001000.00000 57 D11 0.04615 -0.04615 0.000001000.00000 58 D12 -0.00061 0.00061 0.000001000.00000 59 D13 0.00237 -0.00237 0.000001000.00000 60 D14 -0.03406 0.03406 0.000001000.00000 61 D15 -0.08082 0.08082 0.000001000.00000 62 D16 0.01464 -0.01464 0.000001000.00000 63 D17 -0.05322 0.05322 0.000001000.00000 64 D18 -0.07687 0.07687 0.000001000.00000 65 D19 0.01477 -0.01477 0.000001000.00000 66 D20 -0.05308 0.05308 0.000001000.00000 67 D21 -0.07674 0.07674 0.000001000.00000 68 D22 -0.08264 0.08264 0.000001000.00000 69 D23 -0.03666 0.03666 0.000001000.00000 70 D24 -0.00242 0.00242 0.000001000.00000 71 D25 -0.04620 0.04620 0.000001000.00000 72 D26 -0.00022 0.00022 0.000001000.00000 73 D27 0.03402 -0.03402 0.000001000.00000 74 D28 0.00054 -0.00054 0.000001000.00000 75 D29 0.04653 -0.04653 0.000001000.00000 76 D30 0.08076 -0.08076 0.000001000.00000 77 D31 0.07483 -0.07483 0.000001000.00000 78 D32 0.07430 -0.07430 0.000001000.00000 79 D33 0.05468 -0.05468 0.000001000.00000 80 D34 0.05416 -0.05416 0.000001000.00000 81 D35 -0.01410 0.01410 0.000001000.00000 82 D36 -0.01463 0.01463 0.000001000.00000 83 D37 0.07686 -0.07686 0.000001000.00000 84 D38 -0.01464 0.01464 0.000001000.00000 85 D39 0.05321 -0.05321 0.000001000.00000 86 D40 0.07673 -0.07673 0.000001000.00000 87 D41 -0.01478 0.01478 0.000001000.00000 88 D42 0.05308 -0.05308 0.000001000.00000 RFO step: Lambda0=2.154825538D-02 Lambda=-2.65437669D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.025 Iteration 1 RMS(Cart)= 0.04180652 RMS(Int)= 0.00212531 Iteration 2 RMS(Cart)= 0.00303921 RMS(Int)= 0.00013538 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00013538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04035 -0.00956 0.00000 -0.00069 -0.00069 2.03966 R2 2.03990 -0.00136 0.00000 -0.00072 -0.00072 2.03918 R3 2.64783 -0.00103 0.00000 -0.01052 -0.01037 2.63746 R4 7.09248 -0.02797 0.00000 0.19362 0.19352 7.28601 R5 2.03511 -0.00377 0.00000 0.00002 0.00002 2.03513 R6 2.64639 -0.01174 0.00000 0.01009 0.01024 2.65662 R7 2.04035 -0.00938 0.00000 0.00028 0.00028 2.04063 R8 2.03990 -0.00178 0.00000 0.00039 0.00039 2.04028 R9 7.09249 -0.02797 0.00000 -0.22039 -0.22051 6.87198 R10 2.03990 -0.00136 0.00000 0.00037 0.00037 2.04027 R11 2.04035 -0.00956 0.00000 0.00021 0.00021 2.04056 R12 2.64783 -0.00104 0.00000 0.01462 0.01476 2.66259 R13 2.03512 -0.00377 0.00000 0.00002 0.00002 2.03514 R14 2.64638 -0.01175 0.00000 -0.01485 -0.01470 2.63168 R15 2.04035 -0.00937 0.00000 -0.00062 -0.00062 2.03972 R16 2.03990 -0.00179 0.00000 -0.00070 -0.00070 2.03920 A1 2.03708 -0.00028 0.00000 0.00450 0.00449 2.04156 A2 2.27930 -0.01491 0.00000 0.00030 0.00010 2.27940 A3 1.70052 -0.00392 0.00000 0.00006 0.00008 1.70060 A4 1.92938 0.01563 0.00000 -0.00016 -0.00013 1.92926 A5 2.26050 0.00497 0.00000 0.00731 0.00702 2.26752 A6 1.05126 -0.00746 0.00000 -0.02440 -0.02408 1.02718 A7 2.06378 -0.01526 0.00000 -0.00208 -0.00212 2.06166 A8 2.14515 0.02853 0.00000 0.00193 0.00200 2.14716 A9 2.05611 -0.01262 0.00000 0.00011 0.00008 2.05619 A10 2.25078 -0.01143 0.00000 -0.00324 -0.00345 2.24733 A11 1.94657 0.01494 0.00000 0.00240 0.00241 1.94898 A12 0.95432 -0.01261 0.00000 0.02279 0.02313 0.97744 A13 2.04871 -0.00171 0.00000 -0.00386 -0.00387 2.04485 A14 1.75176 -0.00244 0.00000 -0.00100 -0.00096 1.75080 A15 2.26225 0.00580 0.00000 -0.00417 -0.00442 2.25783 A16 2.26042 0.00497 0.00000 -0.00607 -0.00637 2.25405 A17 1.70063 -0.00393 0.00000 -0.00213 -0.00202 1.69860 A18 1.05118 -0.00746 0.00000 0.02846 0.02872 1.07990 A19 2.03705 -0.00028 0.00000 -0.00366 -0.00373 2.03333 A20 1.92938 0.01563 0.00000 0.00107 0.00111 1.93049 A21 2.27934 -0.01491 0.00000 -0.00339 -0.00364 2.27569 A22 2.06373 -0.01526 0.00000 -0.00053 -0.00067 2.06306 A23 2.14526 0.02853 0.00000 0.00097 0.00125 2.14650 A24 2.05607 -0.01261 0.00000 -0.00053 -0.00066 2.05540 A25 0.95424 -0.01260 0.00000 -0.03112 -0.03074 0.92351 A26 1.75186 -0.00244 0.00000 0.00043 0.00047 1.75233 A27 2.26217 0.00581 0.00000 0.00817 0.00787 2.27004 A28 2.25079 -0.01143 0.00000 0.00009 -0.00022 2.25058 A29 1.94657 0.01493 0.00000 0.00289 0.00295 1.94952 A30 2.04870 -0.00170 0.00000 0.00292 0.00287 2.05158 D1 3.11517 0.00104 0.00000 -0.00301 -0.00292 3.11224 D2 0.18178 -0.00092 0.00000 -0.00273 -0.00274 0.17904 D3 -0.33280 0.00391 0.00000 0.01629 0.01620 -0.31660 D4 3.01700 0.00195 0.00000 0.01656 0.01638 3.03338 D5 1.84264 0.00237 0.00000 0.02331 0.02327 1.86591 D6 -1.09075 0.00041 0.00000 0.02359 0.02345 -1.06730 D7 0.92258 0.00841 0.00000 -0.01152 -0.01170 0.91088 D8 -3.07727 0.00034 0.00000 -0.00022 -0.00018 -3.07745 D9 -0.64554 0.00089 0.00000 0.01582 0.01575 -0.62979 D10 -1.41706 0.00899 0.00000 -0.02608 -0.02617 -1.44323 D11 0.86627 0.00092 0.00000 -0.01478 -0.01465 0.85163 D12 -2.98518 0.00147 0.00000 0.00127 0.00129 -2.98390 D13 -3.04021 -0.00433 0.00000 -0.00256 -0.00265 -3.04286 D14 -0.75687 -0.01239 0.00000 0.00874 0.00887 -0.74800 D15 1.67486 -0.01185 0.00000 0.02479 0.02480 1.69966 D16 -0.15812 0.00168 0.00000 -0.00544 -0.00544 -0.16356 D17 -2.99815 -0.00600 0.00000 0.01367 0.01385 -2.98430 D18 1.11915 -0.00436 0.00000 0.02026 0.02031 1.13946 D19 -3.09237 0.00005 0.00000 -0.00492 -0.00501 -3.09738 D20 0.35079 -0.00763 0.00000 0.01419 0.01428 0.36507 D21 -1.81510 -0.00599 0.00000 0.02079 0.02074 -1.79436 D22 -1.41714 0.00899 0.00000 0.02632 0.02631 -1.39082 D23 0.92253 0.00841 0.00000 0.01172 0.01166 0.93418 D24 -3.04026 -0.00432 0.00000 -0.00104 -0.00095 -3.04121 D25 0.86623 0.00092 0.00000 0.01451 0.01457 0.88080 D26 -3.07729 0.00034 0.00000 -0.00010 -0.00009 -3.07737 D27 -0.75689 -0.01239 0.00000 -0.01285 -0.01269 -0.76958 D28 -2.98525 0.00147 0.00000 0.00090 0.00086 -2.98439 D29 -0.64559 0.00089 0.00000 -0.01370 -0.01380 -0.65939 D30 1.67481 -0.01185 0.00000 -0.02646 -0.02641 1.64841 D31 1.84260 0.00237 0.00000 -0.02415 -0.02408 1.81851 D32 -1.09087 0.00041 0.00000 -0.02354 -0.02353 -1.11439 D33 -0.33274 0.00391 0.00000 -0.01840 -0.01849 -0.35124 D34 3.01698 0.00195 0.00000 -0.01779 -0.01794 2.99904 D35 3.11518 0.00104 0.00000 0.00593 0.00594 3.12112 D36 0.18172 -0.00092 0.00000 0.00654 0.00650 0.18822 D37 1.11927 -0.00437 0.00000 -0.02849 -0.02849 1.09078 D38 -0.15808 0.00168 0.00000 0.00385 0.00381 -0.15426 D39 -2.99813 -0.00600 0.00000 -0.02008 -0.01993 -3.01806 D40 -1.81505 -0.00599 0.00000 -0.02789 -0.02793 -1.84298 D41 -3.09240 0.00005 0.00000 0.00446 0.00437 -3.08803 D42 0.35074 -0.00763 0.00000 -0.01947 -0.01937 0.33136 Item Value Threshold Converged? Maximum Force 0.028533 0.000450 NO RMS Force 0.009642 0.000300 NO Maximum Displacement 0.121084 0.001800 NO RMS Displacement 0.043767 0.001200 NO Predicted change in Energy=-3.916766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112867 1.498425 -0.268054 2 1 0 -2.043467 0.996152 -0.484127 3 1 0 -0.904417 2.401633 -0.820495 4 6 0 -0.248774 1.380485 0.821607 5 1 0 0.653763 1.968046 0.819725 6 6 0 -0.370934 0.369031 1.790306 7 1 0 -1.172391 -0.341321 1.928711 8 1 0 0.287768 0.538457 2.628816 9 6 0 0.448437 -0.245583 -1.698960 10 1 0 -0.206711 -0.285055 -2.556224 11 1 0 1.287513 0.430920 -1.764525 12 6 0 0.235885 -1.357946 -0.860691 13 1 0 -0.695444 -1.891429 -0.949233 14 6 0 1.051726 -1.653309 0.228608 15 1 0 1.989343 -1.202442 0.516083 16 1 0 0.800559 -2.606157 0.668444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079343 0.000000 3 H 1.079087 1.840097 0.000000 4 C 1.395682 2.252460 2.041840 0.000000 5 H 2.127156 3.149549 2.303529 1.076943 0.000000 6 C 2.462284 2.892005 3.351471 1.405824 2.132811 7 H 2.866005 2.892991 3.892781 2.245743 3.146087 8 H 3.357852 3.915936 4.097618 2.064677 2.334628 9 C 2.743488 3.037648 3.099946 3.079522 3.359477 10 H 3.039349 3.051025 3.273812 3.766369 4.148966 11 H 3.023379 3.613078 3.095071 3.154351 3.072906 12 C 3.213909 3.298337 3.928911 3.250234 3.749753 13 H 3.482723 3.220499 4.300073 3.747107 4.454787 14 C 3.855589 4.136164 4.622734 3.353633 3.690801 15 H 4.187274 4.700829 4.811408 3.431330 3.453689 16 H 4.624480 4.732180 5.495620 4.125272 4.579058 6 7 8 9 10 6 C 0.000000 7 H 1.079856 0.000000 8 H 1.079672 1.842884 0.000000 9 C 3.636495 3.974449 4.401156 0.000000 10 H 4.398537 4.588066 5.273265 1.079666 0.000000 11 H 3.923150 4.504163 4.506939 1.079817 1.836332 12 C 3.221563 3.285960 3.971863 1.408980 2.054707 13 H 3.566520 3.303465 4.435480 2.139945 2.324160 14 C 2.924504 3.091660 3.338932 2.461944 3.348295 15 H 3.108711 3.568419 3.223310 2.862933 3.886300 16 H 3.388615 3.257344 3.740937 3.361681 4.098852 11 12 13 14 15 11 H 0.000000 12 C 2.263378 0.000000 13 H 3.160716 1.076948 0.000000 14 C 2.893473 1.392626 2.120522 0.000000 15 H 2.891645 2.234794 3.135273 1.079375 0.000000 16 H 3.921772 2.053080 2.316406 1.079101 1.845762 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 1.505652 -1.092924 -0.314050 2 1 0 1.371919 -1.286572 -1.367425 3 1 0 1.887327 -1.903087 0.287936 4 6 0 1.575268 0.112372 0.386195 5 1 0 1.687291 0.071911 1.456531 6 6 0 1.265679 1.354715 -0.194390 7 1 0 1.079277 1.588394 -1.232049 8 1 0 1.528665 2.175340 0.456075 9 6 0 -1.155215 -1.310040 0.317909 10 1 0 -1.324877 -2.199205 -0.270546 11 1 0 -0.976903 -1.457073 1.372703 12 6 0 -1.569759 -0.162450 -0.386658 13 1 0 -1.669182 -0.230484 -1.456847 14 6 0 -1.622493 1.103799 0.190612 15 1 0 -1.499460 1.383174 1.225920 16 1 0 -2.078840 1.824767 -0.470002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3732342 2.5783331 1.8413708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2387421274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.33D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998560 0.001821 -0.000330 -0.053624 Ang= 6.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723438. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.542881650 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0042 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 0.041879430 0.008538873 -0.017533566 2 1 0.008129751 -0.000589834 0.012856831 3 1 -0.009417904 -0.006328367 -0.011814808 4 6 -0.035945018 -0.059778485 0.010622663 5 1 -0.007883826 0.005339932 0.005183657 6 6 0.028249502 0.027937058 -0.010467983 7 1 0.001512016 0.010955481 -0.008217054 8 1 -0.000743148 -0.015966190 0.001237258 9 6 -0.046291992 -0.008536637 0.001134705 10 1 0.004814571 0.014058810 -0.002289434 11 1 -0.001382661 -0.012716343 0.008976896 12 6 0.046273001 0.041477438 0.022194394 13 1 0.007279821 -0.004001135 -0.007084051 14 6 -0.035236664 -0.007843468 -0.007889552 15 1 -0.007572245 0.000914169 -0.010934468 16 1 0.006335367 0.006538698 0.014024511 ------------------------------------------------------------------- Cartesian Forces: Max 0.059778485 RMS 0.019816107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031242233 RMS 0.009656154 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 --- -0.16238 -0.00592 0.00697 0.00747 0.01646 Eigenvalues --- 0.01658 0.01757 0.02009 0.02044 0.02105 Eigenvalues --- 0.02169 0.02213 0.02315 0.02396 0.02465 Eigenvalues --- 0.03012 0.03812 0.06419 0.06460 0.06657 Eigenvalues --- 0.06975 0.07152 0.07249 0.08139 0.12177 Eigenvalues --- 0.14251 0.14284 0.21245 0.36292 0.37976 Eigenvalues --- 0.38305 0.38337 0.38428 0.38612 0.38704 Eigenvalues --- 0.38726 0.38790 0.38791 0.38870 0.40165 Eigenvalues --- 0.45560 0.521481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A6 A25 A12 D37 1 0.27873 0.27835 -0.26941 -0.26695 -0.18722 D18 D40 R12 R3 D21 1 -0.18085 -0.17718 0.17672 0.17605 -0.17408 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00142 0.00142 0.00729 0.02169 2 R2 0.00171 0.00171 -0.01785 -0.00592 3 R3 0.03992 0.03992 0.00079 0.00697 4 R4 -0.65193 -0.65193 -0.00011 0.00747 5 R5 0.00000 0.00000 0.00321 0.01646 6 R6 -0.03892 -0.03892 -0.00010 0.01658 7 R7 -0.00142 -0.00142 -0.00443 0.01757 8 R8 -0.00172 -0.00172 0.00135 0.02009 9 R9 0.65301 0.65301 -0.00001 0.02044 10 R10 -0.00172 -0.00172 -0.00003 0.02105 11 R11 -0.00143 -0.00143 0.00909 -0.16238 12 R12 -0.03886 -0.03886 -0.00017 0.02213 13 R13 0.00000 0.00000 0.00183 0.02315 14 R14 0.03980 0.03980 -0.00003 0.02396 15 R15 0.00142 0.00142 -0.00432 0.02465 16 R16 0.00171 0.00171 -0.00007 0.03012 17 A1 -0.01219 -0.01219 -0.00407 0.03812 18 A2 -0.00382 -0.00382 0.00010 0.06419 19 A3 -0.00414 -0.00414 -0.01598 0.06460 20 A4 0.00114 0.00114 -0.01252 0.06657 21 A5 -0.02096 -0.02096 0.00026 0.06975 22 A6 0.08180 0.08180 0.00009 0.07152 23 A7 0.00046 0.00046 -0.00944 0.07249 24 A8 0.00203 0.00203 -0.00026 0.08139 25 A9 -0.00311 -0.00311 -0.00019 0.12177 26 A10 0.00701 0.00701 -0.00042 0.14251 27 A11 0.00038 0.00038 -0.00273 0.14284 28 A12 -0.08852 -0.08852 0.02908 0.21245 29 A13 0.01146 0.01146 0.00119 0.36292 30 A14 0.00238 0.00238 0.00161 0.37976 31 A15 0.01958 0.01958 0.00004 0.38305 32 A16 0.02155 0.02155 0.00663 0.38337 33 A17 0.00218 0.00218 0.00020 0.38428 34 A18 -0.08478 -0.08478 -0.00046 0.38612 35 A19 0.01374 0.01374 -0.00001 0.38704 36 A20 -0.00258 -0.00258 -0.00973 0.38726 37 A21 0.00792 0.00792 -0.00249 0.38790 38 A22 -0.00412 -0.00412 -0.00240 0.38791 39 A23 0.00455 0.00455 -0.00202 0.38870 40 A24 -0.00091 -0.00091 0.00502 0.40165 41 A25 0.08151 0.08151 -0.00515 0.45560 42 A26 -0.00191 -0.00191 -0.00056 0.52148 43 A27 -0.01954 -0.01954 0.000001000.00000 44 A28 -0.00328 -0.00328 0.000001000.00000 45 A29 -0.00142 -0.00142 0.000001000.00000 46 A30 -0.00978 -0.00978 0.000001000.00000 47 D1 0.01269 0.01269 0.000001000.00000 48 D2 0.01661 0.01661 0.000001000.00000 49 D3 -0.05249 -0.05249 0.000001000.00000 50 D4 -0.04857 -0.04857 0.000001000.00000 51 D5 -0.07477 -0.07477 0.000001000.00000 52 D6 -0.07085 -0.07085 0.000001000.00000 53 D7 0.03808 0.03808 0.000001000.00000 54 D8 0.00085 0.00085 0.000001000.00000 55 D9 -0.04546 -0.04546 0.000001000.00000 56 D10 0.08500 0.08500 0.000001000.00000 57 D11 0.04777 0.04777 0.000001000.00000 58 D12 0.00146 0.00146 0.000001000.00000 59 D13 0.00417 0.00417 0.000001000.00000 60 D14 -0.03307 -0.03307 0.000001000.00000 61 D15 -0.07938 -0.07938 0.000001000.00000 62 D16 0.01310 0.01310 0.000001000.00000 63 D17 -0.05868 -0.05868 0.000001000.00000 64 D18 -0.07966 -0.07966 0.000001000.00000 65 D19 0.01661 0.01661 0.000001000.00000 66 D20 -0.05516 -0.05516 0.000001000.00000 67 D21 -0.07615 -0.07615 0.000001000.00000 68 D22 -0.08076 -0.08076 0.000001000.00000 69 D23 -0.03585 -0.03585 0.000001000.00000 70 D24 -0.00143 -0.00143 0.000001000.00000 71 D25 -0.04444 -0.04444 0.000001000.00000 72 D26 0.00047 0.00047 0.000001000.00000 73 D27 0.03489 0.03489 0.000001000.00000 74 D28 0.00281 0.00281 0.000001000.00000 75 D29 0.04772 0.04772 0.000001000.00000 76 D30 0.08214 0.08214 0.000001000.00000 77 D31 0.07490 0.07490 0.000001000.00000 78 D32 0.07777 0.07777 0.000001000.00000 79 D33 0.05705 0.05705 0.000001000.00000 80 D34 0.05992 0.05992 0.000001000.00000 81 D35 -0.01525 -0.01525 0.000001000.00000 82 D36 -0.01238 -0.01238 0.000001000.00000 83 D37 0.07453 0.07453 0.000001000.00000 84 D38 -0.01614 -0.01614 0.000001000.00000 85 D39 0.04786 0.04786 0.000001000.00000 86 D40 0.07775 0.07775 0.000001000.00000 87 D41 -0.01291 -0.01291 0.000001000.00000 88 D42 0.05108 0.05108 0.000001000.00000 RFO step: Lambda0=2.390918242D-02 Lambda=-2.61173382D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.093 Iteration 1 RMS(Cart)= 0.04003078 RMS(Int)= 0.00510483 Iteration 2 RMS(Cart)= 0.00764025 RMS(Int)= 0.00017849 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00017839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 -0.00931 0.00000 -0.00129 -0.00129 2.03837 R2 2.03918 -0.00107 0.00000 -0.00113 -0.00113 2.03805 R3 2.63746 0.00411 0.00000 -0.00415 -0.00400 2.63346 R4 7.28601 -0.03124 0.00000 0.15111 0.15102 7.43703 R5 2.03513 -0.00370 0.00000 0.00006 0.00006 2.03519 R6 2.65662 -0.01781 0.00000 0.00257 0.00267 2.65929 R7 2.04063 -0.00938 0.00000 -0.00020 -0.00020 2.04043 R8 2.04028 -0.00200 0.00000 -0.00005 -0.00005 2.04024 R9 6.87198 -0.02422 0.00000 -0.24951 -0.24961 6.62237 R10 2.04027 -0.00162 0.00000 -0.00012 -0.00012 2.04015 R11 2.04056 -0.00959 0.00000 -0.00045 -0.00045 2.04011 R12 2.66259 -0.00543 0.00000 0.01890 0.01899 2.68158 R13 2.03514 -0.00373 0.00000 0.00006 0.00006 2.03520 R14 2.63168 -0.00609 0.00000 -0.02030 -0.02014 2.61154 R15 2.03972 -0.00911 0.00000 -0.00105 -0.00105 2.03867 R16 2.03920 -0.00153 0.00000 -0.00107 -0.00107 2.03814 A1 2.04156 -0.00039 0.00000 0.00539 0.00542 2.04698 A2 2.27940 -0.01471 0.00000 -0.00434 -0.00448 2.27492 A3 1.70060 -0.00337 0.00000 -0.00253 -0.00262 1.69798 A4 1.92926 0.01538 0.00000 0.00118 0.00121 1.93047 A5 2.26752 0.00406 0.00000 0.00857 0.00835 2.27587 A6 1.02718 -0.00681 0.00000 -0.01752 -0.01718 1.01000 A7 2.06166 -0.01479 0.00000 -0.00473 -0.00462 2.05704 A8 2.14716 0.02791 0.00000 0.00417 0.00397 2.15113 A9 2.05619 -0.01249 0.00000 0.00048 0.00059 2.05679 A10 2.24733 -0.01115 0.00000 -0.00775 -0.00788 2.23945 A11 1.94898 0.01477 0.00000 0.00955 0.00951 1.95849 A12 0.97744 -0.01307 0.00000 0.01188 0.01218 0.98963 A13 2.04485 -0.00154 0.00000 -0.00525 -0.00520 2.03965 A14 1.75080 -0.00300 0.00000 -0.00189 -0.00186 1.74894 A15 2.25783 0.00657 0.00000 0.00150 0.00127 2.25910 A16 2.25405 0.00562 0.00000 -0.00406 -0.00439 2.24965 A17 1.69860 -0.00459 0.00000 -0.00443 -0.00413 1.69447 A18 1.07990 -0.00680 0.00000 0.03338 0.03353 1.11342 A19 2.03333 -0.00003 0.00000 -0.00279 -0.00294 2.03038 A20 1.93049 0.01511 0.00000 0.00247 0.00247 1.93297 A21 2.27569 -0.01470 0.00000 -0.00821 -0.00852 2.26717 A22 2.06306 -0.01539 0.00000 -0.00361 -0.00389 2.05918 A23 2.14650 0.02820 0.00000 0.00421 0.00475 2.15125 A24 2.05540 -0.01213 0.00000 -0.00070 -0.00095 2.05445 A25 0.92351 -0.01294 0.00000 -0.04019 -0.03976 0.88374 A26 1.75233 -0.00184 0.00000 -0.00045 -0.00046 1.75187 A27 2.27004 0.00538 0.00000 0.01333 0.01301 2.28305 A28 2.25058 -0.01155 0.00000 -0.00499 -0.00544 2.24514 A29 1.94952 0.01515 0.00000 0.01016 0.01034 1.95987 A30 2.05158 -0.00195 0.00000 0.00123 0.00113 2.05271 D1 3.11224 0.00102 0.00000 0.00162 0.00178 3.11402 D2 0.17904 -0.00082 0.00000 0.00202 0.00205 0.18108 D3 -0.31660 0.00317 0.00000 0.01222 0.01217 -0.30443 D4 3.03338 0.00133 0.00000 0.01262 0.01243 3.04581 D5 1.86591 0.00038 0.00000 0.02109 0.02098 1.88688 D6 -1.06730 -0.00146 0.00000 0.02149 0.02124 -1.04606 D7 0.91088 0.00858 0.00000 -0.01160 -0.01197 0.89891 D8 -3.07745 0.00033 0.00000 -0.00080 -0.00068 -3.07813 D9 -0.62979 0.00089 0.00000 0.01808 0.01807 -0.61172 D10 -1.44323 0.00952 0.00000 -0.02592 -0.02617 -1.46941 D11 0.85163 0.00127 0.00000 -0.01512 -0.01489 0.83673 D12 -2.98390 0.00183 0.00000 0.00376 0.00386 -2.98004 D13 -3.04286 -0.00448 0.00000 -0.00827 -0.00862 -3.05148 D14 -0.74800 -0.01274 0.00000 0.00253 0.00266 -0.74534 D15 1.69966 -0.01218 0.00000 0.02141 0.02142 1.72108 D16 -0.16356 0.00150 0.00000 -0.00699 -0.00696 -0.17052 D17 -2.98430 -0.00678 0.00000 0.00618 0.00639 -2.97791 D18 1.13946 -0.00628 0.00000 0.00925 0.00942 1.14888 D19 -3.09738 -0.00006 0.00000 -0.00600 -0.00611 -3.10349 D20 0.36507 -0.00833 0.00000 0.00716 0.00724 0.37231 D21 -1.79436 -0.00783 0.00000 0.01024 0.01027 -1.78409 D22 -1.39082 0.00823 0.00000 0.02520 0.02530 -1.36553 D23 0.93418 0.00780 0.00000 0.01144 0.01153 0.94571 D24 -3.04121 -0.00459 0.00000 -0.00594 -0.00565 -3.04686 D25 0.88080 0.00080 0.00000 0.01295 0.01295 0.89375 D26 -3.07737 0.00036 0.00000 -0.00081 -0.00082 -3.07819 D27 -0.76958 -0.01203 0.00000 -0.01819 -0.01800 -0.78758 D28 -2.98439 0.00164 0.00000 0.00276 0.00264 -2.98175 D29 -0.65939 0.00120 0.00000 -0.01100 -0.01112 -0.67051 D30 1.64841 -0.01119 0.00000 -0.02838 -0.02830 1.62010 D31 1.81851 0.00380 0.00000 -0.02412 -0.02393 1.79458 D32 -1.11439 0.00171 0.00000 -0.02341 -0.02323 -1.13762 D33 -0.35124 0.00392 0.00000 -0.02155 -0.02167 -0.37290 D34 2.99904 0.00182 0.00000 -0.02085 -0.02096 2.97808 D35 3.12112 0.00136 0.00000 0.00993 0.00981 3.13093 D36 0.18822 -0.00073 0.00000 0.01063 0.01052 0.19873 D37 1.09078 -0.00305 0.00000 -0.03792 -0.03800 1.05279 D38 -0.15426 0.00200 0.00000 0.00204 0.00192 -0.15235 D39 -3.01806 -0.00557 0.00000 -0.02623 -0.02615 -3.04421 D40 -1.84298 -0.00474 0.00000 -0.03689 -0.03696 -1.87994 D41 -3.08803 0.00031 0.00000 0.00307 0.00295 -3.08508 D42 0.33136 -0.00726 0.00000 -0.02520 -0.02512 0.30624 Item Value Threshold Converged? Maximum Force 0.031242 0.000450 NO RMS Force 0.009656 0.000300 NO Maximum Displacement 0.149747 0.001800 NO RMS Displacement 0.045492 0.001200 NO Predicted change in Energy=-2.264999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125097 1.522533 -0.294422 2 1 0 -2.055700 1.020001 -0.506421 3 1 0 -0.917191 2.429029 -0.840477 4 6 0 -0.252774 1.388578 0.784067 5 1 0 0.646659 1.980932 0.780464 6 6 0 -0.359148 0.360855 1.739468 7 1 0 -1.162033 -0.348699 1.872746 8 1 0 0.299653 0.515779 2.580668 9 6 0 0.426473 -0.215427 -1.626771 10 1 0 -0.231590 -0.237088 -2.482353 11 1 0 1.265923 0.460883 -1.685283 12 6 0 0.240835 -1.368223 -0.820391 13 1 0 -0.689282 -1.903595 -0.910651 14 6 0 1.073231 -1.699027 0.232000 15 1 0 2.012088 -1.249416 0.515282 16 1 0 0.827943 -2.657210 0.662067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078659 0.000000 3 H 1.078488 1.842052 0.000000 4 C 1.393567 2.247610 2.040376 0.000000 5 H 2.122411 3.143598 2.296490 1.076976 0.000000 6 C 2.464321 2.890809 3.353337 1.407238 2.134475 7 H 2.863475 2.886592 3.890668 2.242789 3.145096 8 H 3.362976 3.915616 4.104323 2.072373 2.346875 9 C 2.683845 2.990426 3.068687 2.974281 3.266076 10 H 2.946466 2.968494 3.205306 3.648663 4.041895 11 H 2.962865 3.568684 3.058313 3.043805 2.962084 12 C 3.240198 3.328102 3.969956 3.227675 3.734202 13 H 3.508279 3.252370 4.339182 3.728406 4.442314 14 C 3.935507 4.210533 4.706679 3.405345 3.744980 15 H 4.263948 4.768756 4.893844 3.487242 3.517082 16 H 4.711632 4.816912 5.583274 4.189419 4.643193 6 7 8 9 10 6 C 0.000000 7 H 1.079748 0.000000 8 H 1.079647 1.839838 0.000000 9 C 3.504406 3.845482 4.272386 0.000000 10 H 4.265862 4.454781 5.146184 1.079601 0.000000 11 H 3.792067 4.382917 4.374360 1.079581 1.834402 12 C 3.146834 3.203194 3.888460 1.419031 2.065132 13 H 3.501407 3.223118 4.361269 2.146543 2.336017 14 C 2.926992 3.084127 3.319643 2.464628 3.347766 15 H 3.116787 3.567779 3.211567 2.858618 3.878752 16 H 3.417410 3.279477 3.745394 3.370794 4.106942 11 12 13 14 15 11 H 0.000000 12 C 2.268143 0.000000 13 H 3.164433 1.076981 0.000000 14 C 2.894532 1.381970 2.110438 0.000000 15 H 2.885199 2.221593 3.123882 1.078820 0.000000 16 H 3.927388 2.050332 2.311568 1.078535 1.845435 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 1.627113 -0.964761 -0.312540 2 1 0 1.513053 -1.173264 -1.364691 3 1 0 2.098765 -1.722187 0.293254 4 6 0 1.550496 0.241156 0.381667 5 1 0 1.673565 0.214843 1.451265 6 6 0 1.085476 1.436534 -0.197252 7 1 0 0.872225 1.638368 -1.236310 8 1 0 1.251175 2.290921 0.441657 9 6 0 -0.949421 -1.369137 0.320688 10 1 0 -1.009423 -2.279024 -0.257277 11 1 0 -0.751643 -1.484158 1.375747 12 6 0 -1.540712 -0.287300 -0.381914 13 1 0 -1.637890 -0.372019 -1.451151 14 6 0 -1.774782 0.949427 0.188664 15 1 0 -1.682246 1.242552 1.222766 16 1 0 -2.316599 1.608459 -0.471146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4537861 2.5935739 1.8617893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0105582569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.32D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998711 0.002315 -0.001120 -0.050699 Ang= 5.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723370. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.545037432 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0041 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 0.042481208 0.002159902 -0.021960487 2 1 0.007349149 -0.000149226 0.012636726 3 1 -0.009764421 -0.005892438 -0.012055095 4 6 -0.031125332 -0.062679404 0.020740977 5 1 -0.007513104 0.005027868 0.005606056 6 6 0.024918384 0.033841079 -0.008898433 7 1 0.001582806 0.010448592 -0.008099979 8 1 -0.000286020 -0.014938234 0.000269770 9 6 -0.047214421 -0.008395968 -0.000049903 10 1 0.005473064 0.012489368 -0.002281842 11 1 -0.001014901 -0.012874220 0.008266426 12 6 0.041263165 0.043418307 0.016520878 13 1 0.006787277 -0.003348031 -0.007643464 14 6 -0.031941925 -0.006153718 -0.006695636 15 1 -0.007349714 0.001194871 -0.009897764 16 1 0.006354787 0.005851251 0.013541769 ------------------------------------------------------------------- Cartesian Forces: Max 0.062679404 RMS 0.019729542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034350274 RMS 0.009743281 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.16139 -0.00459 0.00698 0.00747 0.01645 Eigenvalues --- 0.01667 0.01757 0.02016 0.02043 0.02103 Eigenvalues --- 0.02216 0.02251 0.02313 0.02402 0.02474 Eigenvalues --- 0.03010 0.03826 0.06414 0.06452 0.06648 Eigenvalues --- 0.06974 0.07147 0.07237 0.08135 0.12171 Eigenvalues --- 0.14251 0.14283 0.21162 0.36287 0.37976 Eigenvalues --- 0.38305 0.38336 0.38428 0.38612 0.38704 Eigenvalues --- 0.38726 0.38788 0.38791 0.38869 0.40166 Eigenvalues --- 0.45492 0.522531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A6 A25 A12 D37 1 0.28106 0.28022 -0.26821 -0.26204 -0.18813 R12 D40 R3 D18 D21 1 0.17871 -0.17792 0.17629 -0.17567 -0.17110 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00139 -0.00139 -0.01508 0.02251 2 R2 0.00169 -0.00169 -0.01718 -0.00459 3 R3 0.03981 -0.03981 0.00083 0.00698 4 R4 -0.65195 0.65195 -0.00021 0.00747 5 R5 0.00000 0.00000 0.00316 0.01645 6 R6 -0.03892 0.03892 -0.00001 0.01667 7 R7 -0.00144 0.00144 -0.00433 0.01757 8 R8 -0.00173 0.00173 0.00125 0.02016 9 R9 0.65147 -0.65147 0.00006 0.02043 10 R10 -0.00174 0.00174 -0.00009 0.02103 11 R11 -0.00145 0.00145 0.00037 0.02216 12 R12 -0.03729 0.03729 0.01221 -0.16139 13 R13 0.00000 0.00000 0.00176 0.02313 14 R14 0.04019 -0.04019 0.00041 0.02402 15 R15 0.00140 -0.00140 -0.00421 0.02474 16 R16 0.00170 -0.00170 -0.00015 0.03010 17 A1 -0.01172 0.01172 -0.00382 0.03826 18 A2 -0.00220 0.00220 -0.00066 0.06414 19 A3 -0.00421 0.00421 -0.01568 0.06452 20 A4 0.00027 -0.00027 -0.01183 0.06648 21 A5 -0.02112 0.02112 0.00038 0.06974 22 A6 0.08039 -0.08039 -0.00009 0.07147 23 A7 -0.00195 0.00195 -0.00886 0.07237 24 A8 0.00614 -0.00614 -0.00026 0.08135 25 A9 -0.00536 0.00536 -0.00040 0.12171 26 A10 0.00830 -0.00830 -0.00075 0.14251 27 A11 0.00056 -0.00056 -0.00266 0.14283 28 A12 -0.09240 0.09240 0.02784 0.21162 29 A13 0.01194 -0.01194 0.00118 0.36287 30 A14 0.00227 -0.00227 0.00313 0.37976 31 A15 0.02017 -0.02017 -0.00006 0.38305 32 A16 0.02248 -0.02248 0.00631 0.38336 33 A17 -0.00001 0.00001 0.00024 0.38428 34 A18 -0.08583 0.08583 -0.00091 0.38612 35 A19 0.01489 -0.01489 -0.00017 0.38704 36 A20 -0.00283 0.00283 -0.00934 0.38726 37 A21 0.00988 -0.00988 -0.00310 0.38788 38 A22 -0.00535 0.00535 -0.00104 0.38791 39 A23 0.00679 -0.00679 -0.00191 0.38869 40 A24 -0.00247 0.00247 0.00970 0.40166 41 A25 0.07769 -0.07769 -0.00472 0.45492 42 A26 -0.00131 0.00131 -0.00167 0.52253 43 A27 -0.01970 0.01970 0.000001000.00000 44 A28 -0.00125 0.00125 0.000001000.00000 45 A29 -0.00219 0.00219 0.000001000.00000 46 A30 -0.00877 0.00877 0.000001000.00000 47 D1 0.01116 -0.01116 0.000001000.00000 48 D2 0.01840 -0.01840 0.000001000.00000 49 D3 -0.05069 0.05069 0.000001000.00000 50 D4 -0.04345 0.04345 0.000001000.00000 51 D5 -0.07470 0.07470 0.000001000.00000 52 D6 -0.06746 0.06746 0.000001000.00000 53 D7 0.04040 -0.04040 0.000001000.00000 54 D8 0.00143 -0.00143 0.000001000.00000 55 D9 -0.04439 0.04439 0.000001000.00000 56 D10 0.08810 -0.08810 0.000001000.00000 57 D11 0.04914 -0.04914 0.000001000.00000 58 D12 0.00332 -0.00332 0.000001000.00000 59 D13 0.00680 -0.00680 0.000001000.00000 60 D14 -0.03217 0.03217 0.000001000.00000 61 D15 -0.07799 0.07799 0.000001000.00000 62 D16 0.01149 -0.01149 0.000001000.00000 63 D17 -0.06443 0.06443 0.000001000.00000 64 D18 -0.08327 0.08327 0.000001000.00000 65 D19 0.01835 -0.01835 0.000001000.00000 66 D20 -0.05757 0.05757 0.000001000.00000 67 D21 -0.07641 0.07641 0.000001000.00000 68 D22 -0.07966 0.07966 0.000001000.00000 69 D23 -0.03592 0.03592 0.000001000.00000 70 D24 -0.00175 0.00175 0.000001000.00000 71 D25 -0.04261 0.04261 0.000001000.00000 72 D26 0.00114 -0.00114 0.000001000.00000 73 D27 0.03531 -0.03531 0.000001000.00000 74 D28 0.00536 -0.00536 0.000001000.00000 75 D29 0.04910 -0.04910 0.000001000.00000 76 D30 0.08328 -0.08328 0.000001000.00000 77 D31 0.07499 -0.07499 0.000001000.00000 78 D32 0.08118 -0.08118 0.000001000.00000 79 D33 0.05945 -0.05945 0.000001000.00000 80 D34 0.06564 -0.06564 0.000001000.00000 81 D35 -0.01586 0.01586 0.000001000.00000 82 D36 -0.00967 0.00967 0.000001000.00000 83 D37 0.07252 -0.07252 0.000001000.00000 84 D38 -0.01757 0.01757 0.000001000.00000 85 D39 0.04250 -0.04250 0.000001000.00000 86 D40 0.07902 -0.07902 0.000001000.00000 87 D41 -0.01107 0.01107 0.000001000.00000 88 D42 0.04901 -0.04901 0.000001000.00000 RFO step: Lambda0=3.007233245D-02 Lambda=-2.43569921D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.04007708 RMS(Int)= 0.00677190 Iteration 2 RMS(Cart)= 0.01019406 RMS(Int)= 0.00023148 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00023122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03837 -0.00875 0.00000 -0.00167 -0.00167 2.03670 R2 2.03805 -0.00073 0.00000 -0.00135 -0.00135 2.03669 R3 2.63346 0.00954 0.00000 0.00191 0.00207 2.63553 R4 7.43703 -0.03435 0.00000 0.11428 0.11416 7.55119 R5 2.03519 -0.00353 0.00000 0.00009 0.00009 2.03528 R6 2.65929 -0.02461 0.00000 -0.00456 -0.00451 2.65478 R7 2.04043 -0.00904 0.00000 -0.00053 -0.00053 2.03990 R8 2.04024 -0.00211 0.00000 -0.00035 -0.00035 2.03988 R9 6.62237 -0.01957 0.00000 -0.26566 -0.26570 6.35667 R10 2.04015 -0.00178 0.00000 -0.00047 -0.00047 2.03968 R11 2.04011 -0.00930 0.00000 -0.00090 -0.00090 2.03921 R12 2.68158 -0.00762 0.00000 0.02147 0.02151 2.70309 R13 2.03520 -0.00356 0.00000 0.00010 0.00010 2.03529 R14 2.61154 -0.00030 0.00000 -0.02292 -0.02276 2.58879 R15 2.03867 -0.00850 0.00000 -0.00127 -0.00127 2.03740 R16 2.03814 -0.00124 0.00000 -0.00128 -0.00128 2.03685 A1 2.04698 -0.00028 0.00000 0.00614 0.00618 2.05316 A2 2.27492 -0.01393 0.00000 -0.00757 -0.00765 2.26727 A3 1.69798 -0.00303 0.00000 -0.00487 -0.00500 1.69298 A4 1.93047 0.01407 0.00000 0.00175 0.00176 1.93223 A5 2.27587 0.00275 0.00000 0.00938 0.00923 2.28509 A6 1.01000 -0.00441 0.00000 -0.01080 -0.01050 0.99950 A7 2.05704 -0.01404 0.00000 -0.00609 -0.00588 2.05117 A8 2.15113 0.02635 0.00000 0.00437 0.00399 2.15512 A9 2.05679 -0.01174 0.00000 0.00158 0.00177 2.05856 A10 2.23945 -0.01071 0.00000 -0.01096 -0.01106 2.22839 A11 1.95849 0.01476 0.00000 0.01492 0.01484 1.97333 A12 0.98963 -0.01467 0.00000 0.00358 0.00389 0.99352 A13 2.03965 -0.00150 0.00000 -0.00630 -0.00621 2.03343 A14 1.74894 -0.00354 0.00000 -0.00317 -0.00316 1.74578 A15 2.25910 0.00778 0.00000 0.00663 0.00638 2.26548 A16 2.24965 0.00609 0.00000 -0.00098 -0.00131 2.24834 A17 1.69447 -0.00524 0.00000 -0.00566 -0.00519 1.68928 A18 1.11342 -0.00474 0.00000 0.03639 0.03641 1.14984 A19 2.03038 0.00025 0.00000 -0.00247 -0.00268 2.02770 A20 1.93297 0.01369 0.00000 0.00303 0.00292 1.93589 A21 2.26717 -0.01405 0.00000 -0.01207 -0.01241 2.25477 A22 2.05918 -0.01534 0.00000 -0.00598 -0.00637 2.05281 A23 2.15125 0.02719 0.00000 0.00689 0.00762 2.15887 A24 2.05445 -0.01118 0.00000 -0.00088 -0.00122 2.05323 A25 0.88374 -0.01442 0.00000 -0.04620 -0.04574 0.83800 A26 1.75187 -0.00111 0.00000 -0.00125 -0.00131 1.75056 A27 2.28305 0.00532 0.00000 0.01741 0.01708 2.30013 A28 2.24514 -0.01153 0.00000 -0.00928 -0.00987 2.23527 A29 1.95987 0.01550 0.00000 0.01563 0.01597 1.97583 A30 2.05271 -0.00233 0.00000 -0.00019 -0.00035 2.05236 D1 3.11402 0.00133 0.00000 0.00587 0.00605 3.12007 D2 0.18108 -0.00018 0.00000 0.00656 0.00659 0.18767 D3 -0.30443 0.00161 0.00000 0.00860 0.00859 -0.29584 D4 3.04581 0.00010 0.00000 0.00929 0.00913 3.05494 D5 1.88688 -0.00228 0.00000 0.01866 0.01855 1.90544 D6 -1.04606 -0.00379 0.00000 0.01935 0.01909 -1.02697 D7 0.89891 0.00807 0.00000 -0.01257 -0.01308 0.88583 D8 -3.07813 0.00029 0.00000 -0.00137 -0.00117 -3.07930 D9 -0.61172 0.00136 0.00000 0.02014 0.02020 -0.59152 D10 -1.46941 0.00972 0.00000 -0.02623 -0.02663 -1.49604 D11 0.83673 0.00194 0.00000 -0.01503 -0.01472 0.82202 D12 -2.98004 0.00301 0.00000 0.00648 0.00665 -2.97338 D13 -3.05148 -0.00528 0.00000 -0.01386 -0.01441 -3.06588 D14 -0.74534 -0.01306 0.00000 -0.00266 -0.00249 -0.74783 D15 1.72108 -0.01199 0.00000 0.01885 0.01888 1.73996 D16 -0.17052 0.00138 0.00000 -0.00850 -0.00848 -0.17900 D17 -2.97791 -0.00823 0.00000 0.00018 0.00043 -2.97748 D18 1.14888 -0.00911 0.00000 -0.00023 0.00007 1.14895 D19 -3.10349 0.00012 0.00000 -0.00695 -0.00709 -3.11057 D20 0.37231 -0.00949 0.00000 0.00173 0.00182 0.37413 D21 -1.78409 -0.01037 0.00000 0.00132 0.00146 -1.78262 D22 -1.36553 0.00708 0.00000 0.02292 0.02310 -1.34243 D23 0.94571 0.00667 0.00000 0.01133 0.01152 0.95724 D24 -3.04686 -0.00530 0.00000 -0.00910 -0.00870 -3.05555 D25 0.89375 0.00085 0.00000 0.01051 0.01050 0.90425 D26 -3.07819 0.00044 0.00000 -0.00108 -0.00107 -3.07927 D27 -0.78758 -0.01154 0.00000 -0.02151 -0.02129 -0.80887 D28 -2.98175 0.00236 0.00000 0.00277 0.00261 -2.97914 D29 -0.67051 0.00194 0.00000 -0.00882 -0.00896 -0.67947 D30 1.62010 -0.01003 0.00000 -0.02925 -0.02918 1.59092 D31 1.79458 0.00449 0.00000 -0.02274 -0.02252 1.77206 D32 -1.13762 0.00226 0.00000 -0.02274 -0.02245 -1.16007 D33 -0.37290 0.00286 0.00000 -0.02512 -0.02526 -0.39817 D34 2.97808 0.00063 0.00000 -0.02511 -0.02520 2.95288 D35 3.13093 0.00200 0.00000 0.01294 0.01270 -3.13955 D36 0.19873 -0.00023 0.00000 0.01295 0.01277 0.21150 D37 1.05279 -0.00262 0.00000 -0.04433 -0.04450 1.00829 D38 -0.15235 0.00254 0.00000 0.00091 0.00068 -0.15166 D39 -3.04421 -0.00568 0.00000 -0.02934 -0.02936 -3.07358 D40 -1.87994 -0.00436 0.00000 -0.04375 -0.04385 -1.92380 D41 -3.08508 0.00079 0.00000 0.00149 0.00133 -3.08375 D42 0.30624 -0.00742 0.00000 -0.02876 -0.02872 0.27752 Item Value Threshold Converged? Maximum Force 0.034350 0.000450 NO RMS Force 0.009743 0.000300 NO Maximum Displacement 0.168705 0.001800 NO RMS Displacement 0.047623 0.001200 NO Predicted change in Energy=-3.473529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128654 1.532493 -0.329260 2 1 0 -2.058336 1.027450 -0.534745 3 1 0 -0.922513 2.440666 -0.871773 4 6 0 -0.252166 1.390765 0.746273 5 1 0 0.642723 1.990044 0.741347 6 6 0 -0.346084 0.355533 1.691304 7 1 0 -1.151983 -0.351460 1.817560 8 1 0 0.309988 0.494333 2.537199 9 6 0 0.397359 -0.175902 -1.545988 10 1 0 -0.262433 -0.178232 -2.400193 11 1 0 1.238543 0.498168 -1.596008 12 6 0 0.242452 -1.372526 -0.777760 13 1 0 -0.686415 -1.909507 -0.871855 14 6 0 1.090965 -1.742487 0.232119 15 1 0 2.031155 -1.293078 0.508659 16 1 0 0.855387 -2.706354 0.653112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077777 0.000000 3 H 1.077772 1.844143 0.000000 4 C 1.394665 2.243938 2.041993 0.000000 5 H 2.119747 3.138586 2.292418 1.077026 0.000000 6 C 2.465832 2.887659 3.354015 1.404852 2.133491 7 H 2.856337 2.873361 3.883444 2.234429 3.140357 8 H 3.371061 3.915356 4.114409 2.080149 2.360709 9 C 2.593792 2.915666 3.007167 2.851454 3.159656 10 H 2.822354 2.856367 3.103289 3.515979 3.923009 11 H 2.877169 3.503689 2.994658 2.916372 2.836181 12 C 3.243489 3.333552 3.988285 3.194229 3.711439 13 H 3.512457 3.259068 4.356575 3.701176 4.424424 14 C 3.995917 4.263652 4.771943 3.447553 3.793681 15 H 4.320921 4.816376 4.956873 3.531717 3.572223 16 H 4.782185 4.882835 5.654911 4.245201 4.702038 6 7 8 9 10 6 C 0.000000 7 H 1.079469 0.000000 8 H 1.079460 1.835921 0.000000 9 C 3.363806 3.707389 4.138751 0.000000 10 H 4.127015 4.314017 5.015760 1.079350 0.000000 11 H 3.652097 4.253108 4.236228 1.079103 1.832255 12 C 3.070642 3.118126 3.805086 1.430412 2.076905 13 H 3.437443 3.142803 4.288696 2.152768 2.347955 14 C 2.931897 3.078862 3.305553 2.469198 3.347782 15 H 3.125354 3.568226 3.205032 2.852883 3.868442 16 H 3.449134 3.306206 3.753883 3.383639 4.118688 11 12 13 14 15 11 H 0.000000 12 C 2.271833 0.000000 13 H 3.166506 1.077031 0.000000 14 C 2.895576 1.369928 2.098984 0.000000 15 H 2.875138 2.204687 3.109822 1.078147 0.000000 16 H 3.933740 2.049922 2.310334 1.077855 1.844085 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 1.710172 -0.845978 -0.310861 2 1 0 1.611341 -1.065248 -1.361459 3 1 0 2.256765 -1.548212 0.297167 4 6 0 1.513600 0.352135 0.375415 5 1 0 1.650399 0.342034 1.443670 6 6 0 0.920953 1.487593 -0.201743 7 1 0 0.687018 1.652782 -1.242531 8 1 0 0.996386 2.366453 0.420469 9 6 0 -0.745927 -1.386455 0.324133 10 1 0 -0.704326 -2.305725 -0.239968 11 1 0 -0.534300 -1.465415 1.379331 12 6 0 -1.500807 -0.392330 -0.374401 13 1 0 -1.596796 -0.497011 -1.442027 14 6 0 -1.900586 0.791798 0.186597 15 1 0 -1.834597 1.093898 1.219448 16 1 0 -2.516311 1.385870 -0.468943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5864173 2.6138977 1.8929090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2228283334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.28D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998966 0.003217 -0.001658 -0.045320 Ang= 5.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723530. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.548296147 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0040 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 0.044370982 -0.006209184 -0.026845986 2 1 0.006151113 0.000623472 0.012522237 3 1 -0.009963931 -0.005463245 -0.012211638 4 6 -0.026098563 -0.064202059 0.031961707 5 1 -0.007109040 0.004745339 0.005807194 6 6 0.020271410 0.040415961 -0.006413433 7 1 0.001726547 0.009522132 -0.007926623 8 1 0.000401829 -0.013613595 -0.000783919 9 6 -0.048741282 -0.005099106 -0.002349993 10 1 0.006821186 0.010176580 -0.003042208 11 1 -0.000426387 -0.013013116 0.007065660 12 6 0.034349330 0.043180652 0.012771063 13 1 0.006127773 -0.002601092 -0.008036709 14 6 -0.026968317 -0.004995795 -0.006535237 15 1 -0.007021549 0.001518974 -0.008387139 16 1 0.006108897 0.005014081 0.012405023 ------------------------------------------------------------------- Cartesian Forces: Max 0.064202059 RMS 0.019788745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037474386 RMS 0.010021991 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15912 -0.00334 0.00700 0.00746 0.01642 Eigenvalues --- 0.01687 0.01758 0.02021 0.02042 0.02101 Eigenvalues --- 0.02221 0.02311 0.02413 0.02447 0.02519 Eigenvalues --- 0.03006 0.03859 0.06404 0.06444 0.06632 Eigenvalues --- 0.06979 0.07138 0.07220 0.08130 0.12159 Eigenvalues --- 0.14250 0.14282 0.21008 0.36281 0.37976 Eigenvalues --- 0.38306 0.38334 0.38428 0.38612 0.38704 Eigenvalues --- 0.38725 0.38784 0.38791 0.38869 0.40167 Eigenvalues --- 0.45383 0.524751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A6 A25 A12 D37 1 0.28436 0.28299 -0.26577 -0.25379 -0.18782 R12 D40 R3 D6 D18 1 0.18262 -0.17858 0.17687 -0.17066 -0.16970 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00133 -0.00133 -0.02400 0.02447 2 R2 0.00165 -0.00165 -0.01628 -0.00334 3 R3 0.03954 -0.03954 0.00087 0.00700 4 R4 -0.65368 0.65368 -0.00031 0.00746 5 R5 0.00001 -0.00001 0.00316 0.01642 6 R6 -0.03951 0.03951 -0.00057 0.01687 7 R7 -0.00149 0.00149 -0.00401 0.01758 8 R8 -0.00177 0.00177 0.00097 0.02021 9 R9 0.64704 -0.64704 0.00017 0.02042 10 R10 -0.00178 0.00178 -0.00015 0.02101 11 R11 -0.00151 0.00151 0.00067 0.02221 12 R12 -0.03494 0.03494 0.00172 0.02311 13 R13 0.00001 -0.00001 -0.00154 0.02413 14 R14 0.04029 -0.04029 0.01669 -0.15912 15 R15 0.00135 -0.00135 -0.00356 0.02519 16 R16 0.00165 -0.00165 -0.00022 0.03006 17 A1 -0.01136 0.01136 -0.00328 0.03859 18 A2 -0.00114 0.00114 -0.00197 0.06404 19 A3 -0.00392 0.00392 -0.01496 0.06444 20 A4 -0.00054 0.00054 -0.01085 0.06632 21 A5 -0.02149 0.02149 -0.00033 0.06979 22 A6 0.07935 -0.07935 -0.00060 0.07138 23 A7 -0.00464 0.00464 -0.00802 0.07220 24 A8 0.01053 -0.01053 -0.00023 0.08130 25 A9 -0.00757 0.00757 -0.00066 0.12159 26 A10 0.00903 -0.00903 0.00101 0.14250 27 A11 0.00151 -0.00151 -0.00260 0.14282 28 A12 -0.09694 0.09694 0.02609 0.21008 29 A13 0.01210 -0.01210 0.00126 0.36281 30 A14 0.00190 -0.00190 0.00448 0.37976 31 A15 0.02143 -0.02143 0.00021 0.38306 32 A16 0.02392 -0.02392 0.00584 0.38334 33 A17 -0.00305 0.00305 0.00033 0.38428 34 A18 -0.08636 0.08636 -0.00130 0.38612 35 A19 0.01625 -0.01625 -0.00046 0.38704 36 A20 -0.00252 0.00252 -0.00877 0.38725 37 A21 0.01147 -0.01147 -0.00295 0.38784 38 A22 -0.00615 0.00615 -0.00035 0.38791 39 A23 0.00827 -0.00827 -0.00171 0.38869 40 A24 -0.00367 0.00367 0.01377 0.40167 41 A25 0.07334 -0.07334 -0.00388 0.45383 42 A26 -0.00053 0.00053 -0.00375 0.52475 43 A27 -0.01972 0.01972 0.000001000.00000 44 A28 0.00066 -0.00066 0.000001000.00000 45 A29 -0.00293 0.00293 0.000001000.00000 46 A30 -0.00774 0.00774 0.000001000.00000 47 D1 0.00974 -0.00974 0.000001000.00000 48 D2 0.02020 -0.02020 0.000001000.00000 49 D3 -0.04939 0.04939 0.000001000.00000 50 D4 -0.03892 0.03892 0.000001000.00000 51 D5 -0.07474 0.07474 0.000001000.00000 52 D6 -0.06428 0.06428 0.000001000.00000 53 D7 0.04331 -0.04331 0.000001000.00000 54 D8 0.00186 -0.00186 0.000001000.00000 55 D9 -0.04329 0.04329 0.000001000.00000 56 D10 0.09168 -0.09168 0.000001000.00000 57 D11 0.05022 -0.05022 0.000001000.00000 58 D12 0.00507 -0.00507 0.000001000.00000 59 D13 0.00980 -0.00980 0.000001000.00000 60 D14 -0.03165 0.03165 0.000001000.00000 61 D15 -0.07681 0.07681 0.000001000.00000 62 D16 0.00975 -0.00975 0.000001000.00000 63 D17 -0.07066 0.07066 0.000001000.00000 64 D18 -0.08790 0.08790 0.000001000.00000 65 D19 0.01992 -0.01992 0.000001000.00000 66 D20 -0.06050 0.06050 0.000001000.00000 67 D21 -0.07773 0.07773 0.000001000.00000 68 D22 -0.07933 0.07933 0.000001000.00000 69 D23 -0.03667 0.03667 0.000001000.00000 70 D24 -0.00326 0.00326 0.000001000.00000 71 D25 -0.04088 0.04088 0.000001000.00000 72 D26 0.00178 -0.00178 0.000001000.00000 73 D27 0.03519 -0.03519 0.000001000.00000 74 D28 0.00810 -0.00810 0.000001000.00000 75 D29 0.05075 -0.05075 0.000001000.00000 76 D30 0.08416 -0.08416 0.000001000.00000 77 D31 0.07527 -0.07527 0.000001000.00000 78 D32 0.08462 -0.08462 0.000001000.00000 79 D33 0.06164 -0.06164 0.000001000.00000 80 D34 0.07099 -0.07099 0.000001000.00000 81 D35 -0.01586 0.01586 0.000001000.00000 82 D36 -0.00651 0.00651 0.000001000.00000 83 D37 0.07064 -0.07064 0.000001000.00000 84 D38 -0.01893 0.01893 0.000001000.00000 85 D39 0.03710 -0.03710 0.000001000.00000 86 D40 0.08026 -0.08026 0.000001000.00000 87 D41 -0.00931 0.00931 0.000001000.00000 88 D42 0.04672 -0.04672 0.000001000.00000 RFO step: Lambda0=3.917183777D-02 Lambda=-2.19878490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.172 Iteration 1 RMS(Cart)= 0.04008716 RMS(Int)= 0.00727327 Iteration 2 RMS(Cart)= 0.01094676 RMS(Int)= 0.00027570 Iteration 3 RMS(Cart)= 0.00001854 RMS(Int)= 0.00027538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03670 -0.00799 0.00000 -0.00174 -0.00174 2.03496 R2 2.03669 -0.00036 0.00000 -0.00135 -0.00135 2.03535 R3 2.63553 0.01444 0.00000 0.00579 0.00598 2.64151 R4 7.55119 -0.03747 0.00000 0.09769 0.09749 7.64868 R5 2.03528 -0.00329 0.00000 0.00010 0.00010 2.03539 R6 2.65478 -0.03210 0.00000 -0.00948 -0.00946 2.64532 R7 2.03990 -0.00845 0.00000 -0.00059 -0.00059 2.03931 R8 2.03988 -0.00212 0.00000 -0.00043 -0.00043 2.03945 R9 6.35667 -0.01343 0.00000 -0.27045 -0.27038 6.08629 R10 2.03968 -0.00178 0.00000 -0.00052 -0.00052 2.03916 R11 2.03921 -0.00879 0.00000 -0.00100 -0.00100 2.03820 R12 2.70309 -0.00708 0.00000 0.02303 0.02304 2.72613 R13 2.03529 -0.00329 0.00000 0.00012 0.00012 2.03542 R14 2.58879 0.00598 0.00000 -0.02259 -0.02239 2.56640 R15 2.03740 -0.00764 0.00000 -0.00126 -0.00126 2.03614 R16 2.03685 -0.00097 0.00000 -0.00134 -0.00134 2.03552 A1 2.05316 0.00003 0.00000 0.00663 0.00665 2.05981 A2 2.26727 -0.01274 0.00000 -0.00879 -0.00886 2.25841 A3 1.69298 -0.00287 0.00000 -0.00638 -0.00651 1.68647 A4 1.93223 0.01199 0.00000 0.00130 0.00130 1.93352 A5 2.28509 0.00119 0.00000 0.00963 0.00954 2.29464 A6 0.99950 -0.00072 0.00000 -0.00588 -0.00563 0.99387 A7 2.05117 -0.01313 0.00000 -0.00601 -0.00575 2.04542 A8 2.15512 0.02408 0.00000 0.00246 0.00201 2.15712 A9 2.05856 -0.01052 0.00000 0.00321 0.00343 2.06198 A10 2.22839 -0.01014 0.00000 -0.01248 -0.01259 2.21581 A11 1.97333 0.01480 0.00000 0.01747 0.01734 1.99068 A12 0.99352 -0.01685 0.00000 0.00132 0.00171 0.99522 A13 2.03343 -0.00150 0.00000 -0.00703 -0.00690 2.02654 A14 1.74578 -0.00418 0.00000 -0.00509 -0.00508 1.74070 A15 2.26548 0.00929 0.00000 0.00995 0.00963 2.27511 A16 2.24834 0.00679 0.00000 0.00363 0.00333 2.25167 A17 1.68928 -0.00568 0.00000 -0.00513 -0.00454 1.68474 A18 1.14984 -0.00208 0.00000 0.03750 0.03745 1.18728 A19 2.02770 0.00035 0.00000 -0.00310 -0.00337 2.02433 A20 1.93589 0.01176 0.00000 0.00218 0.00187 1.93775 A21 2.25477 -0.01320 0.00000 -0.01452 -0.01489 2.23987 A22 2.05281 -0.01522 0.00000 -0.00711 -0.00759 2.04522 A23 2.15887 0.02594 0.00000 0.00843 0.00931 2.16818 A24 2.05323 -0.01002 0.00000 -0.00092 -0.00132 2.05191 A25 0.83800 -0.01643 0.00000 -0.04863 -0.04815 0.78985 A26 1.75056 -0.00030 0.00000 -0.00162 -0.00171 1.74886 A27 2.30013 0.00537 0.00000 0.01944 0.01908 2.31921 A28 2.23527 -0.01141 0.00000 -0.01178 -0.01245 2.22281 A29 1.97583 0.01581 0.00000 0.01801 0.01848 1.99431 A30 2.05236 -0.00274 0.00000 -0.00085 -0.00104 2.05132 D1 3.12007 0.00192 0.00000 0.00919 0.00937 3.12944 D2 0.18767 0.00104 0.00000 0.01079 0.01079 0.19846 D3 -0.29584 -0.00044 0.00000 0.00676 0.00680 -0.28905 D4 3.05494 -0.00132 0.00000 0.00836 0.00822 3.06316 D5 1.90544 -0.00526 0.00000 0.01755 0.01752 1.92296 D6 -1.02697 -0.00614 0.00000 0.01914 0.01895 -1.00802 D7 0.88583 0.00707 0.00000 -0.01484 -0.01544 0.87038 D8 -3.07930 0.00027 0.00000 -0.00191 -0.00164 -3.08094 D9 -0.59152 0.00218 0.00000 0.02212 0.02224 -0.56928 D10 -1.49604 0.00970 0.00000 -0.02786 -0.02838 -1.52442 D11 0.82202 0.00290 0.00000 -0.01493 -0.01458 0.80744 D12 -2.97338 0.00481 0.00000 0.00910 0.00931 -2.96408 D13 -3.06588 -0.00656 0.00000 -0.01847 -0.01913 -3.08501 D14 -0.74783 -0.01336 0.00000 -0.00554 -0.00533 -0.75315 D15 1.73996 -0.01145 0.00000 0.01849 0.01856 1.75851 D16 -0.17900 0.00115 0.00000 -0.01033 -0.01032 -0.18932 D17 -2.97748 -0.01023 0.00000 -0.00281 -0.00250 -2.97998 D18 1.14895 -0.01262 0.00000 -0.00609 -0.00566 1.14329 D19 -3.11057 0.00053 0.00000 -0.00770 -0.00786 -3.11843 D20 0.37413 -0.01084 0.00000 -0.00017 -0.00003 0.37410 D21 -1.78262 -0.01323 0.00000 -0.00345 -0.00320 -1.78582 D22 -1.34243 0.00552 0.00000 0.01981 0.02006 -1.32237 D23 0.95724 0.00529 0.00000 0.01210 0.01236 0.96960 D24 -3.05555 -0.00624 0.00000 -0.00994 -0.00949 -3.06504 D25 0.90425 0.00093 0.00000 0.00760 0.00762 0.91187 D26 -3.07927 0.00070 0.00000 -0.00011 -0.00009 -3.07935 D27 -0.80887 -0.01084 0.00000 -0.02215 -0.02193 -0.83081 D28 -2.97914 0.00322 0.00000 -0.00031 -0.00048 -2.97962 D29 -0.67947 0.00299 0.00000 -0.00802 -0.00819 -0.68766 D30 1.59092 -0.00854 0.00000 -0.03006 -0.03003 1.56089 D31 1.77206 0.00475 0.00000 -0.02120 -0.02101 1.75105 D32 -1.16007 0.00228 0.00000 -0.02329 -0.02299 -1.18306 D33 -0.39817 0.00087 0.00000 -0.03049 -0.03065 -0.42882 D34 2.95288 -0.00160 0.00000 -0.03258 -0.03263 2.92025 D35 -3.13955 0.00290 0.00000 0.01505 0.01472 -3.12483 D36 0.21150 0.00043 0.00000 0.01296 0.01274 0.22424 D37 1.00829 -0.00267 0.00000 -0.04663 -0.04691 0.96137 D38 -0.15166 0.00327 0.00000 0.00138 0.00106 -0.15060 D39 -3.07358 -0.00601 0.00000 -0.02866 -0.02876 -3.10234 D40 -1.92380 -0.00457 0.00000 -0.04803 -0.04821 -1.97201 D41 -3.08375 0.00138 0.00000 -0.00002 -0.00023 -3.08398 D42 0.27752 -0.00790 0.00000 -0.03006 -0.03006 0.24747 Item Value Threshold Converged? Maximum Force 0.037474 0.000450 NO RMS Force 0.010022 0.000300 NO Maximum Displacement 0.175234 0.001800 NO RMS Displacement 0.048046 0.001200 NO Predicted change in Energy=-2.926077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128969 1.536303 -0.366420 2 1 0 -2.057308 1.027440 -0.563561 3 1 0 -0.925761 2.445606 -0.906726 4 6 0 -0.249537 1.392183 0.710498 5 1 0 0.639585 2.000075 0.704681 6 6 0 -0.332893 0.353158 1.644867 7 1 0 -1.142715 -0.350390 1.762276 8 1 0 0.318248 0.474444 2.496952 9 6 0 0.365864 -0.134173 -1.461146 10 1 0 -0.292495 -0.118961 -2.315976 11 1 0 1.210596 0.535132 -1.503278 12 6 0 0.242227 -1.374344 -0.734646 13 1 0 -0.685848 -1.911999 -0.833339 14 6 0 1.106869 -1.784680 0.228891 15 1 0 2.048783 -1.335142 0.496619 16 1 0 0.883343 -2.754747 0.640298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076857 0.000000 3 H 1.077059 1.846445 0.000000 4 C 1.397829 2.241496 2.045090 0.000000 5 H 2.118992 3.134915 2.290292 1.077081 0.000000 6 C 2.465532 2.881912 3.352679 1.399845 2.131197 7 H 2.844495 2.853842 3.871465 2.222739 3.133654 8 H 3.379480 3.913542 4.125295 2.087113 2.375509 9 C 2.494683 2.833155 2.937846 2.724797 3.052990 10 H 2.690791 2.738569 2.993997 3.383038 3.805714 11 H 2.787177 3.435787 2.927424 2.786993 2.710572 12 C 3.238463 3.329519 3.998228 3.159739 3.690022 13 H 3.507871 3.254840 4.364821 3.673067 4.407562 14 C 4.047506 4.306741 4.828720 3.487727 3.843059 15 H 4.368999 4.854458 5.011123 3.572999 3.626680 16 H 4.845203 4.939802 5.719249 4.299462 4.761502 6 7 8 9 10 6 C 0.000000 7 H 1.079156 0.000000 8 H 1.079232 1.831533 0.000000 9 C 3.220726 3.565531 4.004899 0.000000 10 H 3.989086 4.172358 4.887679 1.079075 0.000000 11 H 3.510883 4.121416 4.099001 1.078571 1.829644 12 C 2.996183 3.033343 3.723845 1.442606 2.088664 13 H 3.375947 3.063424 4.218312 2.158913 2.359644 14 C 2.940792 3.077188 3.296917 2.475781 3.348013 15 H 3.137071 3.571735 3.204791 2.847348 3.856342 16 H 3.485321 3.338364 3.767514 3.398715 4.131527 11 12 13 14 15 11 H 0.000000 12 C 2.274781 0.000000 13 H 3.167612 1.077097 0.000000 14 C 2.897015 1.358082 2.087673 0.000000 15 H 2.863577 2.186594 3.095119 1.077481 0.000000 16 H 3.940218 2.051101 2.311751 1.077149 1.842328 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 1.766669 -0.747749 -0.308733 2 1 0 1.678668 -0.975634 -1.357516 3 1 0 2.372865 -1.396560 0.300879 4 6 0 1.475221 0.439750 0.368636 5 1 0 1.627026 0.448184 1.434933 6 6 0 0.781435 1.510130 -0.208006 7 1 0 0.533425 1.636151 -1.250689 8 1 0 0.777297 2.406563 0.392937 9 6 0 -0.564698 -1.366244 0.328160 10 1 0 -0.437787 -2.288054 -0.218248 11 1 0 -0.346922 -1.408722 1.383662 12 6 0 -1.459561 -0.472348 -0.365586 13 1 0 -1.553495 -0.599202 -1.431053 14 6 0 -2.001605 0.644765 0.184534 15 1 0 -1.957682 0.952937 1.216069 16 1 0 -2.678157 1.174513 -0.465000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7688780 2.6243906 1.9262984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6298333951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999267 0.004247 -0.001789 -0.038013 Ang= 4.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723587. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.550880195 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047068180 -0.015387085 -0.031114787 2 1 0.004732570 0.001598891 0.012553337 3 1 -0.010007264 -0.005182355 -0.012528922 4 6 -0.021586087 -0.064407055 0.043435438 5 1 -0.006720507 0.004464500 0.005872450 6 6 0.015170803 0.046824552 -0.002392264 7 1 0.001926831 0.008400343 -0.007740875 8 1 0.001219490 -0.012215445 -0.001833650 9 6 -0.050444849 -0.000156397 -0.007007598 10 1 0.008847397 0.007289690 -0.004669385 11 1 0.000246740 -0.013153322 0.005617845 12 6 0.026090434 0.041985561 0.010543156 13 1 0.005374106 -0.001789848 -0.008230801 14 6 -0.021073139 -0.004131268 -0.006672715 15 1 -0.006630636 0.001789118 -0.006610205 16 1 0.005785929 0.004070121 0.010778975 ------------------------------------------------------------------- Cartesian Forces: Max 0.064407055 RMS 0.020193265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040544983 RMS 0.010535628 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 --- -0.15475 -0.00383 0.00681 0.00740 0.01073 Eigenvalues --- 0.01644 0.01750 0.01890 0.02032 0.02072 Eigenvalues --- 0.02096 0.02273 0.02315 0.02433 0.02999 Eigenvalues --- 0.03173 0.04372 0.06391 0.06450 0.06611 Eigenvalues --- 0.07055 0.07164 0.07201 0.08146 0.12147 Eigenvalues --- 0.14254 0.14283 0.20814 0.36276 0.38006 Eigenvalues --- 0.38306 0.38331 0.38428 0.38614 0.38705 Eigenvalues --- 0.38725 0.38780 0.38792 0.38870 0.40464 Eigenvalues --- 0.45235 0.527961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A6 A18 A25 A12 R12 1 0.29119 0.28138 -0.25600 -0.24975 0.18560 D37 R3 D6 D40 D5 1 -0.18187 0.17821 -0.17777 -0.17310 -0.17091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00123 -0.00256 0.04378 -0.15475 2 R2 0.00158 -0.00022 -0.03723 -0.00383 3 R3 0.03938 0.17821 0.00315 0.00681 4 R4 -0.65716 -0.04512 0.00063 0.00740 5 R5 0.00001 0.00091 0.00812 0.01073 6 R6 -0.04065 -0.15804 0.00642 0.01644 7 R7 -0.00156 0.00444 -0.00882 0.01750 8 R8 -0.00184 0.00010 0.00650 0.01890 9 R9 0.63941 0.04016 -0.00035 0.02032 10 R10 -0.00185 0.00005 -0.00229 0.02072 11 R11 -0.00162 -0.00259 -0.00024 0.02096 12 R12 -0.03194 0.18560 -0.00389 0.02273 13 R13 0.00002 0.00101 0.00563 0.02315 14 R14 0.04003 -0.14840 -0.00767 0.02433 15 R15 0.00129 0.00458 -0.00072 0.02999 16 R16 0.00159 -0.00019 0.01069 0.03173 17 A1 -0.01096 0.03391 0.00728 0.04372 18 A2 -0.00056 0.03202 -0.01036 0.06391 19 A3 -0.00353 -0.03558 -0.02527 0.06450 20 A4 -0.00133 -0.11433 -0.01937 0.06611 21 A5 -0.02205 -0.07276 -0.00331 0.07055 22 A6 0.07892 0.29119 -0.00188 0.07164 23 A7 -0.00745 -0.03991 -0.01345 0.07201 24 A8 0.01483 0.00295 -0.00143 0.08146 25 A9 -0.00961 0.03744 -0.00250 0.12147 26 A10 0.00934 -0.01510 0.00229 0.14254 27 A11 0.00324 0.08961 -0.00586 0.14283 28 A12 -0.10230 -0.24975 0.04848 0.20814 29 A13 0.01202 -0.02073 0.00291 0.36276 30 A14 0.00120 0.00273 -0.01067 0.38006 31 A15 0.02356 0.08707 0.00066 0.38306 32 A16 0.02598 -0.06827 0.01063 0.38331 33 A17 -0.00671 -0.02702 0.00098 0.38428 34 A18 -0.08654 0.28138 0.00303 0.38614 35 A19 0.01767 0.01948 -0.00149 0.38705 36 A20 -0.00155 -0.10888 -0.01628 0.38725 37 A21 0.01274 0.01133 -0.00514 0.38780 38 A22 -0.00661 -0.07221 0.00022 0.38792 39 A23 0.00925 0.06791 -0.00294 0.38870 40 A24 -0.00466 0.00435 -0.03777 0.40464 41 A25 0.06844 -0.25600 -0.00460 0.45235 42 A26 0.00035 0.02499 0.01545 0.52796 43 A27 -0.01951 0.06887 0.000001000.00000 44 A28 0.00235 -0.04164 0.000001000.00000 45 A29 -0.00364 0.10882 0.000001000.00000 46 A30 -0.00671 -0.03775 0.000001000.00000 47 D1 0.00860 0.06658 0.000001000.00000 48 D2 0.02233 0.05973 0.000001000.00000 49 D3 -0.04855 -0.14101 0.000001000.00000 50 D4 -0.03482 -0.14786 0.000001000.00000 51 D5 -0.07512 -0.17091 0.000001000.00000 52 D6 -0.06139 -0.17777 0.000001000.00000 53 D7 0.04647 -0.07578 0.000001000.00000 54 D8 0.00215 0.00695 0.000001000.00000 55 D9 -0.04205 0.08250 0.000001000.00000 56 D10 0.09548 -0.00231 0.000001000.00000 57 D11 0.05116 0.08043 0.000001000.00000 58 D12 0.00696 0.15597 0.000001000.00000 59 D13 0.01263 -0.13943 0.000001000.00000 60 D14 -0.03169 -0.05669 0.000001000.00000 61 D15 -0.07589 0.01885 0.000001000.00000 62 D16 0.00774 0.04778 0.000001000.00000 63 D17 -0.07764 -0.13279 0.000001000.00000 64 D18 -0.09369 -0.16796 0.000001000.00000 65 D19 0.02132 0.04961 0.000001000.00000 66 D20 -0.06407 -0.13096 0.000001000.00000 67 D21 -0.08012 -0.16613 0.000001000.00000 68 D22 -0.07965 0.00766 0.000001000.00000 69 D23 -0.03770 -0.05303 0.000001000.00000 70 D24 -0.00553 -0.07919 0.000001000.00000 71 D25 -0.03941 0.05954 0.000001000.00000 72 D26 0.00253 -0.00115 0.000001000.00000 73 D27 0.03471 -0.02731 0.000001000.00000 74 D28 0.01081 0.12843 0.000001000.00000 75 D29 0.05275 0.06774 0.000001000.00000 76 D30 0.08492 0.04158 0.000001000.00000 77 D31 0.07597 -0.14385 0.000001000.00000 78 D32 0.08826 -0.14339 0.000001000.00000 79 D33 0.06338 -0.14618 0.000001000.00000 80 D34 0.07568 -0.14572 0.000001000.00000 81 D35 -0.01532 0.05687 0.000001000.00000 82 D36 -0.00302 0.05733 0.000001000.00000 83 D37 0.06876 -0.18187 0.000001000.00000 84 D38 -0.02021 0.05111 0.000001000.00000 85 D39 0.03162 -0.13468 0.000001000.00000 86 D40 0.08131 -0.17310 0.000001000.00000 87 D41 -0.00766 0.05989 0.000001000.00000 88 D42 0.04417 -0.12591 0.000001000.00000 RFO step: Lambda0=1.152611898D-02 Lambda=-5.70986737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.05899586 RMS(Int)= 0.00627764 Iteration 2 RMS(Cart)= 0.00968512 RMS(Int)= 0.00037085 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.00037070 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03496 -0.00713 0.00000 -0.00316 -0.00316 2.03180 R2 2.03535 0.00002 0.00000 -0.00182 -0.00182 2.03352 R3 2.64151 0.01839 0.00000 -0.00658 -0.00692 2.63459 R4 7.64868 -0.04054 0.00000 -0.25902 -0.25897 7.38970 R5 2.03539 -0.00306 0.00000 -0.00030 -0.00030 2.03509 R6 2.64532 -0.03978 0.00000 -0.00980 -0.01021 2.63512 R7 2.03931 -0.00776 0.00000 -0.00468 -0.00468 2.03463 R8 2.03945 -0.00208 0.00000 -0.00252 -0.00252 2.03693 R9 6.08629 -0.00505 0.00000 -0.08885 -0.08828 5.99801 R10 2.03916 -0.00160 0.00000 -0.00258 -0.00258 2.03657 R11 2.03820 -0.00819 0.00000 -0.00372 -0.00372 2.03449 R12 2.72613 -0.00469 0.00000 -0.02526 -0.02561 2.70052 R13 2.03542 -0.00298 0.00000 -0.00027 -0.00027 2.03514 R14 2.56640 0.01292 0.00000 0.01955 0.01922 2.58563 R15 2.03614 -0.00669 0.00000 -0.00398 -0.00398 2.03216 R16 2.03552 -0.00075 0.00000 -0.00192 -0.00192 2.03360 A1 2.05981 0.00040 0.00000 -0.00363 -0.00382 2.05599 A2 2.25841 -0.01144 0.00000 -0.02998 -0.03023 2.22817 A3 1.68647 -0.00277 0.00000 -0.00605 -0.00617 1.68030 A4 1.93352 0.00969 0.00000 0.03425 0.03479 1.96831 A5 2.29464 -0.00037 0.00000 0.02408 0.02429 2.31893 A6 0.99387 0.00330 0.00000 -0.03146 -0.03233 0.96154 A7 2.04542 -0.01208 0.00000 -0.00775 -0.00735 2.03807 A8 2.15712 0.02137 0.00000 0.01611 0.01528 2.17241 A9 2.06198 -0.00906 0.00000 -0.01030 -0.00995 2.05204 A10 2.21581 -0.00945 0.00000 -0.01722 -0.01735 2.19846 A11 1.99068 0.01460 0.00000 0.01540 0.01548 2.00615 A12 0.99522 -0.01864 0.00000 -0.00567 -0.00576 0.98946 A13 2.02654 -0.00141 0.00000 0.00002 0.00004 2.02658 A14 1.74070 -0.00505 0.00000 -0.00989 -0.00991 1.73079 A15 2.27511 0.01080 0.00000 0.01573 0.01566 2.29078 A16 2.25167 0.00817 0.00000 0.04335 0.04308 2.29475 A17 1.68474 -0.00582 0.00000 -0.00292 -0.00372 1.68102 A18 1.18728 0.00012 0.00000 -0.06164 -0.06179 1.12549 A19 2.02433 0.00011 0.00000 -0.00092 -0.00141 2.02292 A20 1.93775 0.00979 0.00000 0.03286 0.03395 1.97171 A21 2.23987 -0.01244 0.00000 -0.02744 -0.02804 2.21184 A22 2.04522 -0.01502 0.00000 -0.00407 -0.00414 2.04108 A23 2.16818 0.02464 0.00000 0.01197 0.01197 2.18014 A24 2.05191 -0.00886 0.00000 -0.00824 -0.00822 2.04369 A25 0.78985 -0.01792 0.00000 0.01804 0.01726 0.80711 A26 1.74886 0.00049 0.00000 -0.00965 -0.00928 1.73958 A27 2.31921 0.00518 0.00000 0.00751 0.00759 2.32680 A28 2.22281 -0.01113 0.00000 -0.01570 -0.01608 2.20673 A29 1.99431 0.01576 0.00000 0.00990 0.01026 2.00458 A30 2.05132 -0.00306 0.00000 0.00146 0.00123 2.05254 D1 3.12944 0.00261 0.00000 0.00822 0.00822 3.13767 D2 0.19846 0.00265 0.00000 0.02046 0.02059 0.21905 D3 -0.28905 -0.00251 0.00000 0.01233 0.01257 -0.27647 D4 3.06316 -0.00246 0.00000 0.02458 0.02494 3.08810 D5 1.92296 -0.00812 0.00000 0.02334 0.02325 1.94621 D6 -1.00802 -0.00807 0.00000 0.03559 0.03561 -0.97241 D7 0.87038 0.00596 0.00000 0.02182 0.02159 0.89197 D8 -3.08094 0.00035 0.00000 -0.00383 -0.00394 -3.08488 D9 -0.56928 0.00305 0.00000 -0.00650 -0.00635 -0.57563 D10 -1.52442 0.00964 0.00000 0.00968 0.00929 -1.51513 D11 0.80744 0.00403 0.00000 -0.01596 -0.01624 0.79120 D12 -2.96408 0.00673 0.00000 -0.01863 -0.01864 -2.98272 D13 -3.08501 -0.00797 0.00000 0.00260 0.00269 -3.08233 D14 -0.75315 -0.01358 0.00000 -0.02304 -0.02284 -0.77599 D15 1.75851 -0.01089 0.00000 -0.02571 -0.02525 1.73326 D16 -0.18932 0.00067 0.00000 -0.02560 -0.02571 -0.21503 D17 -2.97998 -0.01234 0.00000 -0.02040 -0.02043 -3.00040 D18 1.14329 -0.01629 0.00000 -0.03121 -0.03115 1.11214 D19 -3.11843 0.00102 0.00000 -0.01357 -0.01358 -3.13201 D20 0.37410 -0.01199 0.00000 -0.00837 -0.00830 0.36580 D21 -1.78582 -0.01595 0.00000 -0.01918 -0.01902 -1.80485 D22 -1.32237 0.00360 0.00000 -0.01767 -0.01797 -1.34034 D23 0.96960 0.00398 0.00000 0.01494 0.01482 0.98441 D24 -3.06504 -0.00717 0.00000 -0.00284 -0.00197 -3.06701 D25 0.91187 0.00088 0.00000 -0.03033 -0.03072 0.88115 D26 -3.07935 0.00125 0.00000 0.00228 0.00208 -3.07728 D27 -0.83081 -0.00989 0.00000 -0.01550 -0.01471 -0.84552 D28 -2.97962 0.00375 0.00000 -0.02615 -0.02659 -3.00622 D29 -0.68766 0.00413 0.00000 0.00646 0.00620 -0.68146 D30 1.56089 -0.00702 0.00000 -0.01132 -0.01059 1.55030 D31 1.75105 0.00514 0.00000 0.04693 0.04636 1.79741 D32 -1.18306 0.00222 0.00000 0.05003 0.04973 -1.13334 D33 -0.42882 -0.00163 0.00000 0.01838 0.01838 -0.41044 D34 2.92025 -0.00456 0.00000 0.02147 0.02175 2.94200 D35 -3.12483 0.00391 0.00000 0.00418 0.00435 -3.12048 D36 0.22424 0.00098 0.00000 0.00728 0.00772 0.23196 D37 0.96137 -0.00246 0.00000 0.00477 0.00391 0.96529 D38 -0.15060 0.00411 0.00000 -0.02393 -0.02390 -0.17450 D39 -3.10234 -0.00599 0.00000 0.00316 0.00275 -3.09958 D40 -1.97201 -0.00474 0.00000 0.00741 0.00683 -1.96517 D41 -3.08398 0.00183 0.00000 -0.02129 -0.02097 -3.10496 D42 0.24747 -0.00827 0.00000 0.00581 0.00567 0.25314 Item Value Threshold Converged? Maximum Force 0.040545 0.000450 NO RMS Force 0.010536 0.000300 NO Maximum Displacement 0.196614 0.001800 NO RMS Displacement 0.066378 0.001200 NO Predicted change in Energy=-1.622837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092004 1.503636 -0.379187 2 1 0 -2.016146 0.986784 -0.565857 3 1 0 -0.904613 2.410541 -0.927262 4 6 0 -0.225207 1.336226 0.699858 5 1 0 0.660810 1.948303 0.709854 6 6 0 -0.290423 0.280134 1.608093 7 1 0 -1.103974 -0.417891 1.708784 8 1 0 0.364365 0.371603 2.459413 9 6 0 0.333164 -0.112074 -1.479244 10 1 0 -0.308683 -0.095743 -2.344818 11 1 0 1.184635 0.545924 -1.512600 12 6 0 0.212324 -1.315422 -0.717963 13 1 0 -0.707950 -1.865807 -0.817946 14 6 0 1.058347 -1.693488 0.288731 15 1 0 1.995339 -1.231099 0.543027 16 1 0 0.840007 -2.651724 0.727109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075184 0.000000 3 H 1.076094 1.842065 0.000000 4 C 1.394166 2.220722 2.064767 0.000000 5 H 2.110947 3.117380 2.311788 1.076924 0.000000 6 C 2.467543 2.864181 3.368069 1.394444 2.120016 7 H 2.837610 2.824741 3.871500 2.206149 3.116280 8 H 3.385286 3.898402 4.151764 2.091442 2.373777 9 C 2.419038 2.749731 2.863627 2.675413 3.024013 10 H 2.652416 2.692954 2.940418 3.365644 3.801193 11 H 2.717521 3.366850 2.860834 2.739927 2.679620 12 C 3.124600 3.207704 3.895401 3.038567 3.590502 13 H 3.419525 3.148365 4.282263 3.576281 4.330717 14 C 3.910463 4.167335 4.709023 3.315977 3.687550 15 H 4.226220 4.715999 4.881907 3.398026 3.452158 16 H 4.714188 4.802927 5.604210 4.127853 4.603548 6 7 8 9 10 6 C 0.000000 7 H 1.076681 0.000000 8 H 1.077896 1.828323 0.000000 9 C 3.174009 3.510329 3.968366 0.000000 10 H 3.970784 4.143424 4.873607 1.077708 0.000000 11 H 3.461959 4.067430 4.059571 1.076604 1.826013 12 C 2.865151 2.902982 3.600679 1.429054 2.098981 13 H 3.265739 2.938990 4.110589 2.144018 2.371472 14 C 2.730399 2.884325 3.075398 2.480422 3.370035 15 H 2.939881 3.409698 2.983498 2.846862 3.864868 16 H 3.263402 3.119737 3.516762 3.402162 4.158036 11 12 13 14 15 11 H 0.000000 12 C 2.245316 0.000000 13 H 3.143385 1.076951 0.000000 14 C 2.876753 1.368255 2.091466 0.000000 15 H 2.835605 2.185486 3.092390 1.075372 0.000000 16 H 3.919186 2.065895 2.324011 1.076134 1.840341 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 1.748208 -0.672877 -0.298806 2 1 0 1.655910 -0.897516 -1.346202 3 1 0 2.390846 -1.299998 0.294250 4 6 0 1.393178 0.506755 0.353975 5 1 0 1.559441 0.541640 1.417415 6 6 0 0.620685 1.520284 -0.212143 7 1 0 0.363842 1.612695 -1.253649 8 1 0 0.552044 2.421479 0.375219 9 6 0 -0.470460 -1.412488 0.319444 10 1 0 -0.313605 -2.339018 -0.208185 11 1 0 -0.255164 -1.429578 1.374163 12 6 0 -1.372753 -0.532771 -0.354472 13 1 0 -1.483236 -0.667481 -1.417237 14 6 0 -1.917503 0.597958 0.190340 15 1 0 -1.868803 0.897158 1.222102 16 1 0 -2.609414 1.119458 -0.447908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7376134 2.8706596 2.0419443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9215962294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.001612 -0.002649 -0.023343 Ang= 2.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566302542 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0035 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 0.042902737 -0.019859841 -0.026118614 2 1 0.002772734 0.001834641 0.010668373 3 1 -0.007800285 -0.004384177 -0.009723686 4 6 -0.016618915 -0.049113215 0.037394129 5 1 -0.005793903 0.004519950 0.005578509 6 6 0.012514349 0.037432166 -0.001374622 7 1 0.000534221 0.007566628 -0.005403188 8 1 0.000923724 -0.010216753 -0.001680578 9 6 -0.042993136 0.001046657 -0.002027851 10 1 0.007068520 0.005066119 -0.003838057 11 1 0.001102338 -0.011076617 0.003892336 12 6 0.026093170 0.030211987 0.007024270 13 1 0.004893427 -0.002609365 -0.007220743 14 6 -0.025148691 0.004121381 -0.011337002 15 1 -0.004547424 0.001089208 -0.006251127 16 1 0.004097134 0.004371232 0.010417851 ------------------------------------------------------------------- Cartesian Forces: Max 0.049113215 RMS 0.017038647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038395232 RMS 0.008718791 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14731 -0.00090 0.00680 0.00743 0.01186 Eigenvalues --- 0.01642 0.01761 0.01899 0.02065 0.02075 Eigenvalues --- 0.02099 0.02289 0.02365 0.02482 0.03002 Eigenvalues --- 0.03129 0.04853 0.06399 0.06536 0.06624 Eigenvalues --- 0.07077 0.07176 0.07313 0.08208 0.12171 Eigenvalues --- 0.14255 0.14288 0.21261 0.36337 0.38006 Eigenvalues --- 0.38309 0.38329 0.38430 0.38614 0.38705 Eigenvalues --- 0.38732 0.38785 0.38792 0.38893 0.40453 Eigenvalues --- 0.45407 0.530221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A6 A25 A12 A18 D37 1 0.27543 -0.26451 -0.26108 0.25653 -0.19028 D18 R12 D40 D21 R3 1 -0.18615 0.18388 -0.18097 -0.17557 0.17201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00110 -0.00280 0.04492 -0.14731 2 R2 0.00150 -0.00086 -0.03123 -0.00090 3 R3 0.03905 0.17201 0.00271 0.00680 4 R4 -0.66593 -0.13269 0.00123 0.00743 5 R5 0.00000 0.00125 0.00374 0.01186 6 R6 -0.04009 -0.16175 0.00393 0.01642 7 R7 -0.00175 0.00418 -0.00463 0.01761 8 R8 -0.00193 -0.00046 -0.00780 0.01899 9 R9 0.63516 -0.05498 -0.00286 0.02065 10 R10 -0.00195 -0.00083 -0.00023 0.02075 11 R11 -0.00175 -0.00268 0.00013 0.02099 12 R12 -0.03459 0.18388 -0.00026 0.02289 13 R13 0.00000 0.00138 0.00232 0.02365 14 R14 0.03986 -0.14446 -0.00822 0.02482 15 R15 0.00111 0.00432 -0.00053 0.03002 16 R16 0.00151 -0.00100 -0.01130 0.03129 17 A1 -0.01136 0.03321 0.01064 0.04853 18 A2 -0.00176 0.02465 -0.00741 0.06399 19 A3 -0.00213 -0.03395 0.01300 0.06536 20 A4 0.00055 -0.10584 -0.01957 0.06624 21 A5 -0.01963 -0.06129 -0.00138 0.07077 22 A6 0.07445 0.27543 -0.00788 0.07176 23 A7 -0.00550 -0.04230 -0.00770 0.07313 24 A8 0.01203 0.00557 0.00341 0.08208 25 A9 -0.00871 0.03570 -0.00209 0.12171 26 A10 0.00768 -0.02158 0.00242 0.14255 27 A11 0.00346 0.09974 -0.00402 0.14288 28 A12 -0.09708 -0.26108 0.03520 0.21261 29 A13 0.01269 -0.02223 0.00341 0.36337 30 A14 -0.00104 -0.00164 -0.00844 0.38006 31 A15 0.02333 0.09643 0.00001 0.38309 32 A16 0.02576 -0.04928 0.00836 0.38329 33 A17 -0.00679 -0.02137 0.00101 0.38430 34 A18 -0.08646 0.25653 0.00221 0.38614 35 A19 0.01654 0.01906 -0.00023 0.38705 36 A20 0.00137 -0.10283 -0.01117 0.38732 37 A21 0.00938 0.00667 -0.00456 0.38785 38 A22 -0.00697 -0.07018 -0.00097 0.38792 39 A23 0.00977 0.06361 -0.00323 0.38893 40 A24 -0.00465 0.00651 0.02862 0.40453 41 A25 0.06744 -0.26451 -0.00617 0.45407 42 A26 0.00108 0.01981 0.00859 0.53022 43 A27 -0.01813 0.07965 0.000001000.00000 44 A28 0.00019 -0.04393 0.000001000.00000 45 A29 -0.00161 0.11369 0.000001000.00000 46 A30 -0.00793 -0.03662 0.000001000.00000 47 D1 0.00860 0.06758 0.000001000.00000 48 D2 0.02145 0.06902 0.000001000.00000 49 D3 -0.04777 -0.13890 0.000001000.00000 50 D4 -0.03491 -0.13746 0.000001000.00000 51 D5 -0.07233 -0.15585 0.000001000.00000 52 D6 -0.05947 -0.15441 0.000001000.00000 53 D7 0.04586 -0.07308 0.000001000.00000 54 D8 0.00199 0.00584 0.000001000.00000 55 D9 -0.04118 0.09098 0.000001000.00000 56 D10 0.09304 -0.00904 0.000001000.00000 57 D11 0.04917 0.06989 0.000001000.00000 58 D12 0.00600 0.15502 0.000001000.00000 59 D13 0.00915 -0.14598 0.000001000.00000 60 D14 -0.03472 -0.06706 0.000001000.00000 61 D15 -0.07788 0.01808 0.000001000.00000 62 D16 0.00603 0.03565 0.000001000.00000 63 D17 -0.07524 -0.14770 0.000001000.00000 64 D18 -0.09055 -0.18615 0.000001000.00000 65 D19 0.01858 0.04623 0.000001000.00000 66 D20 -0.06269 -0.13712 0.000001000.00000 67 D21 -0.07800 -0.17557 0.000001000.00000 68 D22 -0.08052 -0.00384 0.000001000.00000 69 D23 -0.03675 -0.04878 0.000001000.00000 70 D24 -0.00264 -0.08940 0.000001000.00000 71 D25 -0.04144 0.04836 0.000001000.00000 72 D26 0.00233 0.00342 0.000001000.00000 73 D27 0.03643 -0.03719 0.000001000.00000 74 D28 0.00736 0.12081 0.000001000.00000 75 D29 0.05112 0.07586 0.000001000.00000 76 D30 0.08523 0.03525 0.000001000.00000 77 D31 0.07572 -0.12948 0.000001000.00000 78 D32 0.08703 -0.12853 0.000001000.00000 79 D33 0.06226 -0.14768 0.000001000.00000 80 D34 0.07357 -0.14673 0.000001000.00000 81 D35 -0.01434 0.05728 0.000001000.00000 82 D36 -0.00302 0.05823 0.000001000.00000 83 D37 0.06649 -0.19028 0.000001000.00000 84 D38 -0.01975 0.04291 0.000001000.00000 85 D39 0.03296 -0.13814 0.000001000.00000 86 D40 0.07807 -0.18097 0.000001000.00000 87 D41 -0.00817 0.05222 0.000001000.00000 88 D42 0.04454 -0.12883 0.000001000.00000 RFO step: Lambda0=1.261636663D-02 Lambda=-4.35063495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.06151798 RMS(Int)= 0.00712211 Iteration 2 RMS(Cart)= 0.01064178 RMS(Int)= 0.00046929 Iteration 3 RMS(Cart)= 0.00002010 RMS(Int)= 0.00046912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03180 -0.00512 0.00000 -0.00228 -0.00228 2.02952 R2 2.03352 -0.00010 0.00000 -0.00154 -0.00154 2.03198 R3 2.63459 0.01643 0.00000 -0.01201 -0.01188 2.62272 R4 7.38970 -0.03840 0.00000 -0.26739 -0.26786 7.12185 R5 2.03509 -0.00215 0.00000 -0.00035 -0.00035 2.03474 R6 2.63512 -0.03231 0.00000 -0.00113 -0.00113 2.63399 R7 2.03463 -0.00581 0.00000 -0.00415 -0.00415 2.03048 R8 2.03693 -0.00163 0.00000 -0.00225 -0.00225 2.03468 R9 5.99801 -0.00198 0.00000 -0.02028 -0.01984 5.97816 R10 2.03657 -0.00105 0.00000 -0.00171 -0.00171 2.03486 R11 2.03449 -0.00602 0.00000 -0.00288 -0.00288 2.03160 R12 2.70052 -0.00553 0.00000 -0.03993 -0.03992 2.66060 R13 2.03514 -0.00218 0.00000 -0.00025 -0.00025 2.03489 R14 2.58563 0.00399 0.00000 0.01256 0.01269 2.59832 R15 2.03216 -0.00497 0.00000 -0.00363 -0.00363 2.02853 R16 2.03360 -0.00048 0.00000 -0.00132 -0.00132 2.03228 A1 2.05599 0.00084 0.00000 -0.00374 -0.00378 2.05222 A2 2.22817 -0.00860 0.00000 -0.02773 -0.02808 2.20010 A3 1.68030 -0.00283 0.00000 -0.00865 -0.00906 1.67124 A4 1.96831 0.00630 0.00000 0.03265 0.03303 2.00134 A5 2.31893 -0.00042 0.00000 0.02576 0.02593 2.34486 A6 0.96154 0.00491 0.00000 -0.03106 -0.03122 0.93032 A7 2.03807 -0.00879 0.00000 -0.00154 -0.00118 2.03689 A8 2.17241 0.01487 0.00000 0.00596 0.00541 2.17782 A9 2.05204 -0.00597 0.00000 -0.00666 -0.00649 2.04555 A10 2.19846 -0.00804 0.00000 -0.02058 -0.02071 2.17775 A11 2.00615 0.01227 0.00000 0.01323 0.01269 2.01884 A12 0.98946 -0.01522 0.00000 0.01281 0.01347 1.00293 A13 2.02658 -0.00131 0.00000 -0.00195 -0.00186 2.02472 A14 1.73079 -0.00456 0.00000 -0.00986 -0.00960 1.72119 A15 2.29078 0.00963 0.00000 0.01723 0.01657 2.30735 A16 2.29475 0.00661 0.00000 0.04309 0.04276 2.33750 A17 1.68102 -0.00546 0.00000 -0.01220 -0.01295 1.66807 A18 1.12549 0.00192 0.00000 -0.05923 -0.05879 1.06670 A19 2.02292 0.00060 0.00000 -0.00107 -0.00119 2.02173 A20 1.97171 0.00674 0.00000 0.03655 0.03724 2.00895 A21 2.21184 -0.00995 0.00000 -0.02781 -0.02866 2.18318 A22 2.04108 -0.01115 0.00000 0.00249 0.00200 2.04308 A23 2.18014 0.01791 0.00000 -0.00019 0.00053 2.18068 A24 2.04369 -0.00631 0.00000 -0.00562 -0.00602 2.03767 A25 0.80711 -0.01396 0.00000 0.05159 0.05145 0.85856 A26 1.73958 -0.00052 0.00000 -0.01693 -0.01609 1.72349 A27 2.32680 0.00462 0.00000 -0.00405 -0.00514 2.32166 A28 2.20673 -0.00932 0.00000 -0.01546 -0.01638 2.19036 A29 2.00458 0.01309 0.00000 0.00880 0.00970 2.01427 A30 2.05254 -0.00230 0.00000 0.00043 -0.00004 2.05250 D1 3.13767 0.00313 0.00000 0.01256 0.01296 -3.13256 D2 0.21905 0.00351 0.00000 0.02535 0.02560 0.24465 D3 -0.27647 -0.00271 0.00000 0.01855 0.01881 -0.25766 D4 3.08810 -0.00232 0.00000 0.03134 0.03145 3.11955 D5 1.94621 -0.00675 0.00000 0.03190 0.03198 1.97819 D6 -0.97241 -0.00636 0.00000 0.04469 0.04462 -0.92779 D7 0.89197 0.00515 0.00000 0.03829 0.03762 0.92960 D8 -3.08488 0.00043 0.00000 0.00114 0.00094 -3.08394 D9 -0.57563 0.00194 0.00000 -0.03529 -0.03521 -0.61084 D10 -1.51513 0.00839 0.00000 0.02739 0.02686 -1.48827 D11 0.79120 0.00367 0.00000 -0.00976 -0.00983 0.78138 D12 -2.98272 0.00518 0.00000 -0.04619 -0.04598 -3.02870 D13 -3.08233 -0.00614 0.00000 0.02428 0.02391 -3.05842 D14 -0.77599 -0.01086 0.00000 -0.01287 -0.01278 -0.78877 D15 1.73326 -0.00935 0.00000 -0.04930 -0.04893 1.68434 D16 -0.21503 -0.00076 0.00000 -0.04213 -0.04197 -0.25700 D17 -3.00040 -0.01062 0.00000 -0.01179 -0.01124 -3.01164 D18 1.11214 -0.01459 0.00000 -0.02764 -0.02695 1.08518 D19 -3.13201 -0.00007 0.00000 -0.02986 -0.02990 3.12127 D20 0.36580 -0.00993 0.00000 0.00048 0.00083 0.36663 D21 -1.80485 -0.01390 0.00000 -0.01537 -0.01489 -1.81973 D22 -1.34034 0.00281 0.00000 -0.00776 -0.00762 -1.34796 D23 0.98441 0.00310 0.00000 0.01673 0.01661 1.00102 D24 -3.06701 -0.00578 0.00000 0.00526 0.00637 -3.06064 D25 0.88115 0.00063 0.00000 -0.03001 -0.03023 0.85092 D26 -3.07728 0.00092 0.00000 -0.00553 -0.00600 -3.08328 D27 -0.84552 -0.00795 0.00000 -0.01700 -0.01624 -0.86175 D28 -3.00622 0.00303 0.00000 -0.02749 -0.02796 -3.03418 D29 -0.68146 0.00332 0.00000 -0.00300 -0.00373 -0.68519 D30 1.55030 -0.00556 0.00000 -0.01447 -0.01397 1.53633 D31 1.79741 0.00370 0.00000 0.06124 0.06059 1.85800 D32 -1.13334 0.00215 0.00000 0.08078 0.08035 -1.05299 D33 -0.41044 -0.00217 0.00000 0.03346 0.03333 -0.37711 D34 2.94200 -0.00371 0.00000 0.05300 0.05308 2.99508 D35 -3.12048 0.00409 0.00000 0.01097 0.01139 -3.10909 D36 0.23196 0.00254 0.00000 0.03050 0.03114 0.26310 D37 0.96529 -0.00376 0.00000 0.00271 0.00147 0.96676 D38 -0.17450 0.00173 0.00000 -0.05185 -0.05159 -0.22609 D39 -3.09958 -0.00645 0.00000 -0.01780 -0.01774 -3.11732 D40 -1.96517 -0.00478 0.00000 0.02138 0.02030 -1.94488 D41 -3.10496 0.00070 0.00000 -0.03318 -0.03277 -3.13772 D42 0.25314 -0.00748 0.00000 0.00087 0.00109 0.25423 Item Value Threshold Converged? Maximum Force 0.038395 0.000450 NO RMS Force 0.008719 0.000300 NO Maximum Displacement 0.242877 0.001800 NO RMS Displacement 0.068238 0.001200 NO Predicted change in Energy=-1.260105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063698 1.484287 -0.368340 2 1 0 -1.984523 0.958751 -0.539572 3 1 0 -0.896623 2.389906 -0.923465 4 6 0 -0.201153 1.293549 0.702105 5 1 0 0.680171 1.911522 0.729443 6 6 0 -0.245482 0.207985 1.575261 7 1 0 -1.070249 -0.475160 1.662373 8 1 0 0.410245 0.267542 2.427183 9 6 0 0.316993 -0.120356 -1.520477 10 1 0 -0.305235 -0.100223 -2.399070 11 1 0 1.175838 0.526025 -1.539684 12 6 0 0.191293 -1.275780 -0.725834 13 1 0 -0.715663 -1.846600 -0.831347 14 6 0 0.998899 -1.588879 0.342009 15 1 0 1.928933 -1.109466 0.581806 16 1 0 0.780243 -2.523199 0.827601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073977 0.000000 3 H 1.075279 1.838234 0.000000 4 C 1.387882 2.198695 2.080422 0.000000 5 H 2.104456 3.101413 2.333931 1.076741 0.000000 6 C 2.464955 2.839089 3.380591 1.393849 2.115249 7 H 2.821927 2.782186 3.863329 2.192208 3.103318 8 H 3.386432 3.874831 4.176024 2.098187 2.378623 9 C 2.410105 2.724633 2.851439 2.684674 3.053288 10 H 2.685107 2.720141 2.954300 3.401576 3.847822 11 H 2.702931 3.342956 2.854623 2.740586 2.704482 12 C 3.052994 3.124419 3.828821 2.965547 3.537757 13 H 3.380874 3.092754 4.241369 3.532241 4.302080 14 C 3.768719 4.020995 4.585319 3.142957 3.536170 15 H 4.072612 4.566196 4.742912 3.213443 3.272243 16 H 4.570594 4.651566 5.478750 3.942898 4.436935 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.076707 1.824392 0.000000 9 C 3.163507 3.490110 3.967768 0.000000 10 H 3.986711 4.149837 4.892840 1.076800 0.000000 11 H 3.438631 4.037382 4.048330 1.075078 1.823269 12 C 2.772610 2.817094 3.517286 1.407928 2.104327 13 H 3.199085 2.867964 4.044166 2.126311 2.382445 14 C 2.509604 2.695386 2.853202 2.467875 3.380884 15 H 2.729599 3.250394 2.758257 2.827770 3.859495 16 H 3.011722 2.883683 3.237869 3.391419 4.178574 11 12 13 14 15 11 H 0.000000 12 C 2.208661 0.000000 13 H 3.115906 1.076819 0.000000 14 C 2.836352 1.374971 2.093539 0.000000 15 H 2.782572 2.181049 3.087759 1.073453 0.000000 16 H 3.880503 2.077517 2.334016 1.075437 1.838081 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 1.729726 -0.624934 -0.295184 2 1 0 1.625299 -0.839088 -1.342400 3 1 0 2.395306 -1.246796 0.276232 4 6 0 1.338739 0.544135 0.342485 5 1 0 1.523228 0.602542 1.401694 6 6 0 0.503039 1.511532 -0.212998 7 1 0 0.251718 1.578821 -1.255508 8 1 0 0.394235 2.417648 0.358327 9 6 0 -0.447954 -1.459444 0.313016 10 1 0 -0.285534 -2.396356 -0.192271 11 1 0 -0.234801 -1.452291 1.366727 12 6 0 -1.322441 -0.571349 -0.341829 13 1 0 -1.464415 -0.714504 -1.399605 14 6 0 -1.800163 0.601544 0.193567 15 1 0 -1.731679 0.889103 1.225518 16 1 0 -2.479041 1.152028 -0.433054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6823154 3.1041644 2.1383261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7099025522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.001222 -0.003176 -0.010545 Ang= 1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724169. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579112503 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0031 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 0.036729098 -0.016895778 -0.013204386 2 1 0.002056838 0.001244776 0.007904447 3 1 -0.005628442 -0.003799981 -0.007590723 4 6 -0.015297235 -0.031821971 0.021061213 5 1 -0.004821336 0.004164812 0.005103995 6 6 0.013299297 0.019297535 -0.000173239 7 1 -0.001369889 0.007405869 -0.002536449 8 1 -0.000166453 -0.007706338 -0.000752645 9 6 -0.030470431 -0.004982708 -0.000341993 10 1 0.004055260 0.004601088 -0.001572430 11 1 0.000808249 -0.007912192 0.002982887 12 6 0.019370688 0.023917962 -0.004733381 13 1 0.004349948 -0.003133408 -0.006037097 14 6 -0.024645419 0.011985111 -0.002537672 15 1 -0.001687279 -0.000785015 -0.006819577 16 1 0.003417107 0.004420237 0.009247051 ------------------------------------------------------------------- Cartesian Forces: Max 0.036729098 RMS 0.012445575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033965008 RMS 0.006259617 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 --- -0.16580 0.00311 0.00694 0.00757 0.01195 Eigenvalues --- 0.01632 0.01799 0.01911 0.02062 0.02074 Eigenvalues --- 0.02101 0.02311 0.02390 0.02563 0.03000 Eigenvalues --- 0.03337 0.04819 0.06407 0.06519 0.06697 Eigenvalues --- 0.07090 0.07156 0.07333 0.08215 0.12187 Eigenvalues --- 0.14252 0.14291 0.21504 0.36341 0.38005 Eigenvalues --- 0.38309 0.38335 0.38431 0.38614 0.38705 Eigenvalues --- 0.38738 0.38789 0.38793 0.38884 0.40438 Eigenvalues --- 0.45451 0.530441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A6 A12 A18 R12 1 0.28444 -0.26502 0.26499 -0.25318 -0.19313 D40 D37 D18 R6 R3 1 0.17491 0.17342 0.17310 0.17224 -0.17125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00107 0.00261 -0.01686 -0.16580 2 R2 0.00148 0.00047 -0.02917 0.00311 3 R3 0.03923 -0.17125 0.00597 0.00694 4 R4 -0.67021 0.01871 0.00619 0.00757 5 R5 -0.00001 -0.00107 -0.00103 0.01195 6 R6 -0.03798 0.17224 0.00299 0.01632 7 R7 -0.00183 -0.00385 -0.00388 0.01799 8 R8 -0.00196 0.00014 -0.00808 0.01911 9 R9 0.63533 0.04600 -0.00185 0.02062 10 R10 -0.00195 0.00025 -0.00037 0.02074 11 R11 -0.00179 0.00258 -0.00030 0.02101 12 R12 -0.03768 -0.19313 -0.00014 0.02311 13 R13 -0.00001 -0.00117 0.00056 0.02390 14 R14 0.03764 0.15376 0.00869 0.02563 15 R15 0.00103 -0.00419 -0.00092 0.03000 16 R16 0.00149 0.00081 -0.01438 0.03337 17 A1 -0.01144 -0.03395 0.00957 0.04819 18 A2 -0.00255 -0.03695 -0.00551 0.06407 19 A3 -0.00147 0.02555 0.01068 0.06519 20 A4 0.00153 0.11484 -0.01777 0.06697 21 A5 -0.01758 0.06725 -0.00016 0.07090 22 A6 0.07186 -0.26502 -0.00561 0.07156 23 A7 -0.00216 0.04457 -0.00675 0.07333 24 A8 0.00688 -0.00952 -0.00075 0.08215 25 A9 -0.00668 -0.03430 -0.00127 0.12187 26 A10 0.00739 0.01283 0.00191 0.14252 27 A11 0.00325 -0.09996 0.00285 0.14291 28 A12 -0.09088 0.26499 0.02450 0.21504 29 A13 0.01371 0.02047 -0.00171 0.36341 30 A14 -0.00356 0.00414 -0.00602 0.38005 31 A15 0.02309 -0.08931 0.00032 0.38309 32 A16 0.02517 0.05689 0.00551 0.38335 33 A17 -0.00633 0.01233 -0.00026 0.38431 34 A18 -0.08575 -0.25318 0.00168 0.38614 35 A19 0.01527 -0.02017 -0.00025 0.38705 36 A20 0.00323 0.11213 -0.00751 0.38738 37 A21 0.00682 -0.02044 -0.00296 0.38789 38 A22 -0.00784 0.06796 -0.00209 0.38793 39 A23 0.01001 -0.06080 -0.00320 0.38884 40 A24 -0.00400 -0.00925 0.02068 0.40438 41 A25 0.06892 0.28444 -0.00379 0.45451 42 A26 0.00174 -0.02063 0.00487 0.53044 43 A27 -0.01829 -0.08490 0.000001000.00000 44 A28 -0.00290 0.03255 0.000001000.00000 45 A29 0.00179 -0.10639 0.000001000.00000 46 A30 -0.01021 0.03224 0.000001000.00000 47 D1 0.00941 -0.05247 0.000001000.00000 48 D2 0.02035 -0.05229 0.000001000.00000 49 D3 -0.04738 0.13956 0.000001000.00000 50 D4 -0.03645 0.13974 0.000001000.00000 51 D5 -0.07027 0.15624 0.000001000.00000 52 D6 -0.05933 0.15642 0.000001000.00000 53 D7 0.04399 0.07384 0.000001000.00000 54 D8 0.00198 -0.00850 0.000001000.00000 55 D9 -0.04141 -0.10119 0.000001000.00000 56 D10 0.08999 0.01245 0.000001000.00000 57 D11 0.04797 -0.06990 0.000001000.00000 58 D12 0.00459 -0.16258 0.000001000.00000 59 D13 0.00417 0.13980 0.000001000.00000 60 D14 -0.03785 0.05745 0.000001000.00000 61 D15 -0.08123 -0.03523 0.000001000.00000 62 D16 0.00457 -0.05076 0.000001000.00000 63 D17 -0.07133 0.14702 0.000001000.00000 64 D18 -0.08497 0.17310 0.000001000.00000 65 D19 0.01500 -0.06024 0.000001000.00000 66 D20 -0.06091 0.13753 0.000001000.00000 67 D21 -0.07455 0.16361 0.000001000.00000 68 D22 -0.08022 0.00313 0.000001000.00000 69 D23 -0.03512 0.04724 0.000001000.00000 70 D24 0.00235 0.09077 0.000001000.00000 71 D25 -0.04372 -0.05720 0.000001000.00000 72 D26 0.00138 -0.01308 0.000001000.00000 73 D27 0.03885 0.03044 0.000001000.00000 74 D28 0.00370 -0.12192 0.000001000.00000 75 D29 0.04881 -0.07780 0.000001000.00000 76 D30 0.08627 -0.03428 0.000001000.00000 77 D31 0.07539 0.13994 0.000001000.00000 78 D32 0.08563 0.15069 0.000001000.00000 79 D33 0.06142 0.15303 0.000001000.00000 80 D34 0.07166 0.16378 0.000001000.00000 81 D35 -0.01340 -0.04711 0.000001000.00000 82 D36 -0.00315 -0.03636 0.000001000.00000 83 D37 0.06346 0.17342 0.000001000.00000 84 D38 -0.01957 -0.06733 0.000001000.00000 85 D39 0.03523 0.12661 0.000001000.00000 86 D40 0.07414 0.17491 0.000001000.00000 87 D41 -0.00890 -0.06583 0.000001000.00000 88 D42 0.04591 0.12810 0.000001000.00000 RFO step: Lambda0=1.698082253D-03 Lambda=-3.80694561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04198267 RMS(Int)= 0.00822034 Iteration 2 RMS(Cart)= 0.01283137 RMS(Int)= 0.00021804 Iteration 3 RMS(Cart)= 0.00002901 RMS(Int)= 0.00021718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 -0.00363 0.00000 -0.00222 -0.00222 2.02731 R2 2.03198 -0.00016 0.00000 -0.00180 -0.00180 2.03019 R3 2.62272 0.00827 0.00000 -0.00439 -0.00450 2.61822 R4 7.12185 -0.03397 0.00000 -0.27934 -0.27949 6.84236 R5 2.03474 -0.00143 0.00000 -0.00014 -0.00014 2.03461 R6 2.63399 -0.01783 0.00000 -0.00241 -0.00243 2.63156 R7 2.03048 -0.00386 0.00000 -0.00243 -0.00243 2.02805 R8 2.03468 -0.00112 0.00000 -0.00208 -0.00208 2.03260 R9 5.97816 -0.00051 0.00000 -0.00279 -0.00251 5.97565 R10 2.03486 -0.00097 0.00000 -0.00226 -0.00226 2.03260 R11 2.03160 -0.00416 0.00000 -0.00268 -0.00268 2.02892 R12 2.66060 -0.00973 0.00000 -0.03434 -0.03435 2.62624 R13 2.03489 -0.00141 0.00000 -0.00028 -0.00028 2.03461 R14 2.59832 0.00647 0.00000 0.00974 0.00963 2.60795 R15 2.02853 -0.00334 0.00000 -0.00237 -0.00237 2.02616 R16 2.03228 -0.00036 0.00000 -0.00122 -0.00122 2.03107 A1 2.05222 0.00021 0.00000 -0.00271 -0.00277 2.04944 A2 2.20010 -0.00738 0.00000 -0.03010 -0.03018 2.16991 A3 1.67124 -0.00203 0.00000 -0.00926 -0.00911 1.66213 A4 2.00134 0.00645 0.00000 0.02983 0.02996 2.03130 A5 2.34486 0.00072 0.00000 0.01341 0.01345 2.35831 A6 0.93032 0.00083 0.00000 -0.00438 -0.00494 0.92539 A7 2.03689 -0.00545 0.00000 -0.00027 -0.00027 2.03661 A8 2.17782 0.00923 0.00000 0.00115 0.00116 2.17898 A9 2.04555 -0.00371 0.00000 -0.00223 -0.00226 2.04328 A10 2.17775 -0.00606 0.00000 -0.02305 -0.02309 2.15466 A11 2.01884 0.00843 0.00000 0.01830 0.01823 2.03707 A12 1.00293 -0.00911 0.00000 -0.01500 -0.01475 0.98818 A13 2.02472 -0.00098 0.00000 -0.00412 -0.00435 2.02036 A14 1.72119 -0.00324 0.00000 -0.00576 -0.00609 1.71510 A15 2.30735 0.00700 0.00000 0.03293 0.03271 2.34006 A16 2.33750 0.00557 0.00000 0.02571 0.02565 2.36315 A17 1.66807 -0.00430 0.00000 -0.01733 -0.01766 1.65041 A18 1.06670 -0.00147 0.00000 -0.02810 -0.02806 1.03865 A19 2.02173 0.00031 0.00000 -0.00108 -0.00087 2.02086 A20 2.00895 0.00658 0.00000 0.03469 0.03465 2.04360 A21 2.18318 -0.00793 0.00000 -0.02916 -0.02947 2.15371 A22 2.04308 -0.00662 0.00000 0.00281 0.00280 2.04588 A23 2.18068 0.01027 0.00000 -0.00616 -0.00648 2.17420 A24 2.03767 -0.00349 0.00000 -0.00147 -0.00144 2.03623 A25 0.85856 -0.00683 0.00000 0.03196 0.03152 0.89007 A26 1.72349 -0.00098 0.00000 -0.01594 -0.01530 1.70818 A27 2.32166 0.00314 0.00000 0.01050 0.00997 2.33163 A28 2.19036 -0.00649 0.00000 -0.02081 -0.02130 2.16906 A29 2.01427 0.00856 0.00000 0.01673 0.01689 2.03116 A30 2.05250 -0.00141 0.00000 -0.00309 -0.00325 2.04925 D1 -3.13256 0.00237 0.00000 0.02099 0.02087 -3.11168 D2 0.24465 0.00267 0.00000 0.02811 0.02806 0.27271 D3 -0.25766 -0.00051 0.00000 0.00845 0.00849 -0.24917 D4 3.11955 -0.00021 0.00000 0.01557 0.01568 3.13523 D5 1.97819 -0.00340 0.00000 0.00768 0.00790 1.98609 D6 -0.92779 -0.00310 0.00000 0.01480 0.01508 -0.91271 D7 0.92960 0.00478 0.00000 0.02478 0.02488 0.95447 D8 -3.08394 0.00011 0.00000 -0.00565 -0.00566 -3.08960 D9 -0.61084 0.00016 0.00000 -0.02386 -0.02382 -0.63466 D10 -1.48827 0.00669 0.00000 0.02772 0.02772 -1.46055 D11 0.78138 0.00202 0.00000 -0.00271 -0.00282 0.77856 D12 -3.02870 0.00207 0.00000 -0.02092 -0.02098 -3.04968 D13 -3.05842 -0.00381 0.00000 -0.00526 -0.00514 -3.06356 D14 -0.78877 -0.00848 0.00000 -0.03569 -0.03568 -0.82445 D15 1.68434 -0.00843 0.00000 -0.05391 -0.05385 1.63049 D16 -0.25700 -0.00221 0.00000 -0.03999 -0.04010 -0.29709 D17 -3.01164 -0.00648 0.00000 -0.01335 -0.01333 -3.02498 D18 1.08518 -0.00986 0.00000 -0.04254 -0.04248 1.04270 D19 3.12127 -0.00171 0.00000 -0.03308 -0.03313 3.08814 D20 0.36663 -0.00598 0.00000 -0.00644 -0.00637 0.36026 D21 -1.81973 -0.00936 0.00000 -0.03563 -0.03551 -1.85525 D22 -1.34796 0.00225 0.00000 0.00067 0.00067 -1.34730 D23 1.00102 0.00262 0.00000 0.00159 0.00125 1.00228 D24 -3.06064 -0.00364 0.00000 -0.01374 -0.01365 -3.07429 D25 0.85092 -0.00041 0.00000 -0.01936 -0.01927 0.83165 D26 -3.08328 -0.00005 0.00000 -0.01843 -0.01869 -3.10196 D27 -0.86175 -0.00631 0.00000 -0.03376 -0.03359 -0.89534 D28 -3.03418 0.00141 0.00000 0.00436 0.00445 -3.02972 D29 -0.68519 0.00177 0.00000 0.00528 0.00504 -0.68015 D30 1.53633 -0.00449 0.00000 -0.01005 -0.00986 1.52647 D31 1.85800 0.00424 0.00000 0.04041 0.04006 1.89806 D32 -1.05299 0.00405 0.00000 0.06571 0.06539 -0.98760 D33 -0.37711 0.00025 0.00000 0.02691 0.02679 -0.35032 D34 2.99508 0.00006 0.00000 0.05221 0.05213 3.04721 D35 -3.10909 0.00276 0.00000 0.01307 0.01338 -3.09570 D36 0.26310 0.00257 0.00000 0.03836 0.03872 0.30183 D37 0.96676 -0.00272 0.00000 -0.02701 -0.02756 0.93920 D38 -0.22609 -0.00132 0.00000 -0.06021 -0.05996 -0.28605 D39 -3.11732 -0.00448 0.00000 -0.02650 -0.02631 3.13955 D40 -1.94488 -0.00253 0.00000 -0.00230 -0.00286 -1.94774 D41 -3.13772 -0.00114 0.00000 -0.03550 -0.03526 3.11020 D42 0.25423 -0.00429 0.00000 -0.00178 -0.00161 0.25261 Item Value Threshold Converged? Maximum Force 0.033965 0.000450 NO RMS Force 0.006260 0.000300 NO Maximum Displacement 0.190382 0.001800 NO RMS Displacement 0.053139 0.001200 NO Predicted change in Energy=-1.432920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015422 1.438565 -0.378513 2 1 0 -1.934423 0.905956 -0.529091 3 1 0 -0.861238 2.332101 -0.954709 4 6 0 -0.172558 1.251599 0.705108 5 1 0 0.705411 1.873342 0.747788 6 6 0 -0.221186 0.163250 1.572493 7 1 0 -1.065705 -0.494458 1.649692 8 1 0 0.420675 0.202999 2.434679 9 6 0 0.286127 -0.111118 -1.536642 10 1 0 -0.327112 -0.069170 -2.419312 11 1 0 1.151365 0.524571 -1.538407 12 6 0 0.170008 -1.242912 -0.738546 13 1 0 -0.723855 -1.833052 -0.847908 14 6 0 0.955096 -1.506600 0.365398 15 1 0 1.882562 -1.012716 0.578700 16 1 0 0.750246 -2.422453 0.889261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072805 0.000000 3 H 1.074328 1.834875 0.000000 4 C 1.385500 2.178735 2.096845 0.000000 5 H 2.102106 3.087876 2.358675 1.076668 0.000000 6 C 2.462451 2.811307 3.391214 1.392561 2.112613 7 H 2.802272 2.731836 3.848916 2.176848 3.091401 8 H 3.391614 3.850268 4.202895 2.107819 2.390966 9 C 2.331696 2.642053 2.761233 2.663237 3.054914 10 H 2.629049 2.665945 2.862946 3.395633 3.856162 11 H 2.622156 3.268985 2.767388 2.704570 2.691607 12 C 2.953843 3.014986 3.727052 2.902425 3.493835 13 H 3.317954 3.011525 4.168786 3.497265 4.280935 14 C 3.620821 3.869090 4.447177 2.999111 3.410656 15 H 3.914505 4.413375 4.589944 3.060494 3.121475 16 H 4.430835 4.505273 5.348167 3.792643 4.298358 6 7 8 9 10 6 C 0.000000 7 H 1.073197 0.000000 8 H 1.075607 1.819884 0.000000 9 C 3.162177 3.482403 3.985996 0.000000 10 H 3.999969 4.157306 4.918790 1.075606 0.000000 11 H 3.419378 4.014698 4.052496 1.073657 1.820554 12 C 2.733354 2.791210 3.496119 1.389748 2.109449 13 H 3.177458 2.854243 4.028751 2.111747 2.395411 14 C 2.372575 2.599515 2.736833 2.452071 3.385982 15 H 2.606967 3.179292 2.657017 2.799314 3.842006 16 H 2.845408 2.755558 3.064300 3.382704 4.200631 11 12 13 14 15 11 H 0.000000 12 C 2.174129 0.000000 13 H 3.090570 1.076669 0.000000 14 C 2.790816 1.380068 2.097036 0.000000 15 H 2.716623 2.172779 3.082462 1.072200 0.000000 16 H 3.839195 2.092307 2.353323 1.074794 1.834651 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 1.669273 -0.613675 -0.287392 2 1 0 1.550081 -0.811621 -1.335018 3 1 0 2.337185 -1.249745 0.263507 4 6 0 1.290737 0.565991 0.332859 5 1 0 1.493441 0.644567 1.387350 6 6 0 0.440818 1.519462 -0.221898 7 1 0 0.207198 1.566434 -1.268305 8 1 0 0.321455 2.437711 0.325370 9 6 0 -0.414202 -1.479732 0.300727 10 1 0 -0.235660 -2.422714 -0.184901 11 1 0 -0.199349 -1.447793 1.352183 12 6 0 -1.284230 -0.598053 -0.329427 13 1 0 -1.460405 -0.747241 -1.381055 14 6 0 -1.705421 0.602629 0.204939 15 1 0 -1.616611 0.867130 1.240200 16 1 0 -2.379187 1.183544 -0.398185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6260574 3.3530541 2.2331546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5295505417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001300 -0.004205 -0.004950 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724267. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593090922 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0027 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 0.031857981 -0.017728561 -0.005897069 2 1 0.000446953 0.001765327 0.005909514 3 1 -0.003930440 -0.002829388 -0.005455732 4 6 -0.014187277 -0.017108658 0.015768800 5 1 -0.003880138 0.003738409 0.004366062 6 6 0.012300043 0.008937617 -0.003734615 7 1 -0.002324344 0.006356682 -0.000776945 8 1 -0.000061499 -0.005487043 -0.000442959 9 6 -0.021487766 0.000313990 -0.001541943 10 1 0.002883150 0.002808258 -0.001204806 11 1 0.001285427 -0.005802650 0.000761488 12 6 0.013649661 0.010712026 -0.004682672 13 1 0.003697194 -0.003306578 -0.004843958 14 6 -0.023676582 0.016088146 0.001054082 15 1 0.000451166 -0.002181240 -0.006316561 16 1 0.002976470 0.003723661 0.007037314 ------------------------------------------------------------------- Cartesian Forces: Max 0.031857981 RMS 0.009568261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027792124 RMS 0.004479329 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 --- -0.16761 0.00489 0.00725 0.00826 0.01495 Eigenvalues --- 0.01641 0.01822 0.01903 0.02069 0.02100 Eigenvalues --- 0.02186 0.02325 0.02390 0.02647 0.03012 Eigenvalues --- 0.03314 0.04772 0.06412 0.06570 0.06786 Eigenvalues --- 0.07120 0.07151 0.07373 0.08229 0.12182 Eigenvalues --- 0.14248 0.14286 0.21661 0.36394 0.38009 Eigenvalues --- 0.38309 0.38338 0.38438 0.38614 0.38706 Eigenvalues --- 0.38741 0.38787 0.38792 0.38896 0.40480 Eigenvalues --- 0.45481 0.532301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.29115 0.26307 -0.25867 -0.25178 -0.19366 D34 R6 D40 R3 D18 1 0.17403 0.17361 0.16963 -0.16920 0.16645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00109 0.00260 -0.00328 -0.16761 2 R2 0.00148 0.00027 -0.01803 0.00489 3 R3 0.03835 -0.16920 0.00406 0.00725 4 R4 -0.67114 -0.03591 0.01233 0.00826 5 R5 -0.00001 -0.00097 -0.00813 0.01495 6 R6 -0.03710 0.17361 0.00406 0.01641 7 R7 -0.00179 -0.00377 -0.00378 0.01822 8 R8 -0.00195 -0.00004 -0.00737 0.01903 9 R9 0.63775 0.04379 0.00083 0.02069 10 R10 -0.00195 0.00002 0.00053 0.02100 11 R11 -0.00176 0.00255 -0.00620 0.02186 12 R12 -0.03795 -0.19366 -0.00145 0.02325 13 R13 -0.00001 -0.00109 -0.00023 0.02390 14 R14 0.03624 0.15527 -0.01031 0.02647 15 R15 0.00106 -0.00417 -0.00165 0.03012 16 R16 0.00150 0.00068 -0.01319 0.03314 17 A1 -0.01224 -0.03269 0.00541 0.04772 18 A2 -0.00390 -0.04040 -0.00251 0.06412 19 A3 0.00004 0.01797 0.00302 0.06570 20 A4 0.00267 0.11753 0.01448 0.06786 21 A5 -0.01731 0.07194 0.00156 0.07120 22 A6 0.07135 -0.25867 -0.00413 0.07151 23 A7 -0.00012 0.04701 -0.00698 0.07373 24 A8 0.00392 -0.01373 0.00075 0.08229 25 A9 -0.00538 -0.03259 -0.00086 0.12182 26 A10 0.00708 0.00965 0.00116 0.14248 27 A11 0.00385 -0.10401 -0.00208 0.14286 28 A12 -0.08600 0.26307 0.01473 0.21661 29 A13 0.01374 0.02031 0.00053 0.36394 30 A14 -0.00530 0.00749 -0.00335 0.38009 31 A15 0.02243 -0.08414 0.00062 0.38309 32 A16 0.02468 0.06264 0.00325 0.38338 33 A17 -0.00675 0.00566 0.00043 0.38438 34 A18 -0.08299 -0.25178 0.00094 0.38614 35 A19 0.01518 -0.02032 -0.00031 0.38706 36 A20 0.00305 0.11675 -0.00437 0.38741 37 A21 0.00546 -0.02781 -0.00194 0.38787 38 A22 -0.00741 0.06498 -0.00101 0.38792 39 A23 0.00737 -0.05573 -0.00146 0.38896 40 A24 -0.00164 -0.01281 0.01203 0.40480 41 A25 0.06980 0.29115 -0.00216 0.45481 42 A26 0.00280 -0.01719 0.00632 0.53230 43 A27 -0.01809 -0.08834 0.000001000.00000 44 A28 -0.00500 0.02523 0.000001000.00000 45 A29 0.00337 -0.10313 0.000001000.00000 46 A30 -0.01183 0.02886 0.000001000.00000 47 D1 0.00980 -0.04279 0.000001000.00000 48 D2 0.01836 -0.04240 0.000001000.00000 49 D3 -0.04857 0.14063 0.000001000.00000 50 D4 -0.04002 0.14102 0.000001000.00000 51 D5 -0.06889 0.15354 0.000001000.00000 52 D6 -0.06033 0.15393 0.000001000.00000 53 D7 0.04325 0.07310 0.000001000.00000 54 D8 0.00150 -0.01139 0.000001000.00000 55 D9 -0.04189 -0.10564 0.000001000.00000 56 D10 0.08839 0.01504 0.000001000.00000 57 D11 0.04664 -0.06945 0.000001000.00000 58 D12 0.00326 -0.16370 0.000001000.00000 59 D13 0.00171 0.13365 0.000001000.00000 60 D14 -0.04004 0.04915 0.000001000.00000 61 D15 -0.08343 -0.04510 0.000001000.00000 62 D16 0.00445 -0.05578 0.000001000.00000 63 D17 -0.06710 0.14676 0.000001000.00000 64 D18 -0.08088 0.16645 0.000001000.00000 65 D19 0.01237 -0.06541 0.000001000.00000 66 D20 -0.05918 0.13713 0.000001000.00000 67 D21 -0.07295 0.15682 0.000001000.00000 68 D22 -0.08131 0.00552 0.000001000.00000 69 D23 -0.03656 0.04700 0.000001000.00000 70 D24 0.00242 0.09405 0.000001000.00000 71 D25 -0.04466 -0.06197 0.000001000.00000 72 D26 0.00010 -0.02048 0.000001000.00000 73 D27 0.03907 0.02656 0.000001000.00000 74 D28 0.00280 -0.12217 0.000001000.00000 75 D29 0.04755 -0.08069 0.000001000.00000 76 D30 0.08653 -0.03364 0.000001000.00000 77 D31 0.07346 0.14429 0.000001000.00000 78 D32 0.08172 0.16142 0.000001000.00000 79 D33 0.06067 0.15689 0.000001000.00000 80 D34 0.06893 0.17403 0.000001000.00000 81 D35 -0.01174 -0.04086 0.000001000.00000 82 D36 -0.00348 -0.02372 0.000001000.00000 83 D37 0.06250 0.16296 0.000001000.00000 84 D38 -0.01853 -0.07673 0.000001000.00000 85 D39 0.03870 0.12221 0.000001000.00000 86 D40 0.07149 0.16963 0.000001000.00000 87 D41 -0.00954 -0.07006 0.000001000.00000 88 D42 0.04769 0.12888 0.000001000.00000 RFO step: Lambda0=6.406139155D-05 Lambda=-2.82903040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03761627 RMS(Int)= 0.00827704 Iteration 2 RMS(Cart)= 0.01287398 RMS(Int)= 0.00025194 Iteration 3 RMS(Cart)= 0.00002840 RMS(Int)= 0.00025115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02731 -0.00209 0.00000 -0.00097 -0.00097 2.02634 R2 2.03019 0.00001 0.00000 -0.00078 -0.00078 2.02941 R3 2.61822 0.00263 0.00000 0.00107 0.00108 2.61930 R4 6.84236 -0.02779 0.00000 -0.27971 -0.27992 6.56244 R5 2.03461 -0.00083 0.00000 -0.00014 -0.00014 2.03447 R6 2.63156 -0.01221 0.00000 -0.01108 -0.01104 2.62052 R7 2.02805 -0.00212 0.00000 -0.00068 -0.00068 2.02737 R8 2.03260 -0.00059 0.00000 -0.00088 -0.00088 2.03172 R9 5.97565 0.00103 0.00000 -0.00908 -0.00890 5.96675 R10 2.03260 -0.00055 0.00000 -0.00118 -0.00118 2.03142 R11 2.02892 -0.00240 0.00000 -0.00104 -0.00104 2.02787 R12 2.62624 -0.00325 0.00000 -0.00704 -0.00699 2.61925 R13 2.03461 -0.00077 0.00000 -0.00017 -0.00017 2.03444 R14 2.60795 0.00550 0.00000 0.00116 0.00117 2.60912 R15 2.02616 -0.00187 0.00000 -0.00072 -0.00072 2.02544 R16 2.03107 -0.00031 0.00000 -0.00064 -0.00064 2.03043 A1 2.04944 -0.00027 0.00000 -0.00694 -0.00712 2.04232 A2 2.16991 -0.00558 0.00000 -0.02902 -0.02953 2.14038 A3 1.66213 -0.00164 0.00000 -0.01248 -0.01168 1.65045 A4 2.03130 0.00526 0.00000 0.02419 0.02383 2.05513 A5 2.35831 0.00158 0.00000 0.01977 0.01917 2.37748 A6 0.92539 -0.00004 0.00000 0.02536 0.02487 0.95026 A7 2.03661 -0.00243 0.00000 0.00260 0.00244 2.03905 A8 2.17898 0.00402 0.00000 -0.01337 -0.01348 2.16550 A9 2.04328 -0.00177 0.00000 0.00462 0.00447 2.04776 A10 2.15466 -0.00420 0.00000 -0.02400 -0.02418 2.13049 A11 2.03707 0.00469 0.00000 0.01767 0.01739 2.05446 A12 0.98818 -0.00377 0.00000 -0.00649 -0.00617 0.98200 A13 2.02036 -0.00024 0.00000 -0.00410 -0.00415 2.01621 A14 1.71510 -0.00268 0.00000 -0.01787 -0.01820 1.69690 A15 2.34006 0.00447 0.00000 0.04104 0.04082 2.38088 A16 2.36315 0.00500 0.00000 0.03854 0.03816 2.40131 A17 1.65041 -0.00249 0.00000 -0.00692 -0.00702 1.64339 A18 1.03865 -0.00290 0.00000 -0.01190 -0.01196 1.02669 A19 2.02086 -0.00053 0.00000 -0.00863 -0.00889 2.01197 A20 2.04360 0.00562 0.00000 0.02453 0.02425 2.06785 A21 2.15371 -0.00580 0.00000 -0.02825 -0.02829 2.12542 A22 2.04588 -0.00317 0.00000 0.00213 0.00193 2.04781 A23 2.17420 0.00479 0.00000 -0.01221 -0.01229 2.16191 A24 2.03623 -0.00163 0.00000 0.00417 0.00409 2.04033 A25 0.89007 -0.00166 0.00000 0.02434 0.02404 0.91411 A26 1.70818 -0.00096 0.00000 -0.00809 -0.00773 1.70046 A27 2.33163 0.00191 0.00000 0.01897 0.01879 2.35043 A28 2.16906 -0.00418 0.00000 -0.02016 -0.02070 2.14835 A29 2.03116 0.00485 0.00000 0.01626 0.01600 2.04716 A30 2.04925 -0.00083 0.00000 -0.00766 -0.00785 2.04140 D1 -3.11168 0.00246 0.00000 0.04506 0.04474 -3.06694 D2 0.27271 0.00364 0.00000 0.07447 0.07410 0.34681 D3 -0.24917 0.00011 0.00000 -0.00471 -0.00499 -0.25416 D4 3.13523 0.00129 0.00000 0.02470 0.02437 -3.12359 D5 1.98609 -0.00090 0.00000 0.00734 0.00792 1.99401 D6 -0.91271 0.00028 0.00000 0.03675 0.03728 -0.87542 D7 0.95447 0.00385 0.00000 0.01766 0.01781 0.97229 D8 -3.08960 -0.00022 0.00000 -0.01372 -0.01363 -3.10323 D9 -0.63466 -0.00080 0.00000 -0.01599 -0.01600 -0.65066 D10 -1.46055 0.00501 0.00000 0.02593 0.02612 -1.43443 D11 0.77856 0.00095 0.00000 -0.00545 -0.00533 0.77324 D12 -3.04968 0.00036 0.00000 -0.00772 -0.00770 -3.05738 D13 -3.06356 -0.00219 0.00000 -0.02314 -0.02311 -3.08667 D14 -0.82445 -0.00625 0.00000 -0.05452 -0.05455 -0.87901 D15 1.63049 -0.00683 0.00000 -0.05679 -0.05692 1.57356 D16 -0.29709 -0.00359 0.00000 -0.07006 -0.07025 -0.36734 D17 -3.02498 -0.00436 0.00000 -0.04087 -0.04073 -3.06570 D18 1.04270 -0.00714 0.00000 -0.08157 -0.08154 0.96116 D19 3.08814 -0.00233 0.00000 -0.04028 -0.04048 3.04766 D20 0.36026 -0.00309 0.00000 -0.01109 -0.01096 0.34930 D21 -1.85525 -0.00588 0.00000 -0.05180 -0.05177 -1.90702 D22 -1.34730 0.00121 0.00000 -0.00845 -0.00837 -1.35567 D23 1.00228 0.00208 0.00000 0.00843 0.00853 1.01081 D24 -3.07429 -0.00227 0.00000 -0.01705 -0.01697 -3.09125 D25 0.83165 -0.00102 0.00000 -0.02361 -0.02350 0.80815 D26 -3.10196 -0.00015 0.00000 -0.00673 -0.00659 -3.10856 D27 -0.89534 -0.00450 0.00000 -0.03221 -0.03209 -0.92743 D28 -3.02972 0.00005 0.00000 -0.00633 -0.00642 -3.03614 D29 -0.68015 0.00092 0.00000 0.01055 0.01049 -0.66967 D30 1.52647 -0.00343 0.00000 -0.01493 -0.01501 1.51146 D31 1.89806 0.00406 0.00000 0.03434 0.03413 1.93219 D32 -0.98760 0.00441 0.00000 0.06122 0.06100 -0.92660 D33 -0.35032 0.00065 0.00000 -0.00032 -0.00045 -0.35077 D34 3.04721 0.00101 0.00000 0.02656 0.02642 3.07363 D35 -3.09570 0.00263 0.00000 0.03687 0.03682 -3.05888 D36 0.30183 0.00299 0.00000 0.06375 0.06369 0.36552 D37 0.93920 -0.00177 0.00000 -0.04391 -0.04458 0.89462 D38 -0.28605 -0.00313 0.00000 -0.07767 -0.07760 -0.36365 D39 3.13955 -0.00245 0.00000 -0.02933 -0.02927 3.11028 D40 -1.94774 -0.00120 0.00000 -0.01691 -0.01754 -1.96528 D41 3.11020 -0.00256 0.00000 -0.05067 -0.05056 3.05964 D42 0.25261 -0.00189 0.00000 -0.00233 -0.00224 0.25038 Item Value Threshold Converged? Maximum Force 0.027792 0.000450 NO RMS Force 0.004479 0.000300 NO Maximum Displacement 0.151982 0.001800 NO RMS Displacement 0.048237 0.001200 NO Predicted change in Energy=-1.249737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955938 1.381332 -0.394255 2 1 0 -1.874416 0.842873 -0.521803 3 1 0 -0.819325 2.261773 -0.993800 4 6 0 -0.149508 1.229691 0.722827 5 1 0 0.715158 1.867768 0.788140 6 6 0 -0.200106 0.136899 1.575019 7 1 0 -1.061657 -0.499633 1.634486 8 1 0 0.422234 0.157144 2.451495 9 6 0 0.246658 -0.089725 -1.542455 10 1 0 -0.349191 -0.035978 -2.435572 11 1 0 1.125402 0.526194 -1.540130 12 6 0 0.146089 -1.220985 -0.747935 13 1 0 -0.734320 -1.829668 -0.863742 14 6 0 0.914058 -1.441099 0.378150 15 1 0 1.847102 -0.944653 0.556369 16 1 0 0.727751 -2.342027 0.933196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072291 0.000000 3 H 1.073915 1.830103 0.000000 4 C 1.386072 2.161952 2.112026 0.000000 5 H 2.104101 3.077702 2.384363 1.076594 0.000000 6 C 2.449069 2.774595 3.390775 1.386719 2.110165 7 H 2.768573 2.666924 3.819945 2.157244 3.078630 8 H 3.390618 3.819074 4.223860 2.113182 2.403911 9 C 2.220048 2.531881 2.639486 2.651285 3.079439 10 H 2.558102 2.600231 2.753069 3.408412 3.892223 11 H 2.525128 3.183737 2.663208 2.690963 2.718264 12 C 2.848089 2.897082 3.622441 2.873384 3.496249 13 H 3.252700 2.925613 4.094390 3.495552 4.301248 14 C 3.472695 3.715108 4.312554 2.895358 3.340098 15 H 3.764430 4.267013 4.449048 2.956676 3.040514 16 H 4.296550 4.362554 5.225106 3.683886 4.212312 6 7 8 9 10 6 C 0.000000 7 H 1.072836 0.000000 8 H 1.075140 1.816808 0.000000 9 C 3.157468 3.460155 4.005422 0.000000 10 H 4.017083 4.157879 4.951345 1.074980 0.000000 11 H 3.407738 3.989203 4.069854 1.073105 1.814463 12 C 2.712898 2.766754 3.494545 1.386047 2.120770 13 H 3.178101 2.849085 4.034332 2.109590 2.415844 14 C 2.272429 2.523527 2.663650 2.441385 3.389276 15 H 2.529519 3.133889 2.614519 2.774417 3.821139 16 H 2.723588 2.662369 2.940141 3.381296 4.222116 11 12 13 14 15 11 H 0.000000 12 C 2.153895 0.000000 13 H 3.076712 1.076581 0.000000 14 C 2.755850 1.380686 2.100103 0.000000 15 H 2.660743 2.161253 3.076314 1.071818 0.000000 16 H 3.808170 2.102680 2.372582 1.074457 1.829645 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 1.577029 -0.641490 -0.281952 2 1 0 1.433651 -0.820869 -1.329365 3 1 0 2.237885 -1.307142 0.240993 4 6 0 1.277392 0.572332 0.316422 5 1 0 1.523726 0.673775 1.359535 6 6 0 0.425274 1.519263 -0.231487 7 1 0 0.196642 1.541291 -1.279447 8 1 0 0.320653 2.456269 0.285235 9 6 0 -0.395151 -1.484671 0.290904 10 1 0 -0.236187 -2.442517 -0.170444 11 1 0 -0.183347 -1.441540 1.342014 12 6 0 -1.270523 -0.596682 -0.314345 13 1 0 -1.491046 -0.752845 -1.356463 14 6 0 -1.615832 0.628465 0.220510 15 1 0 -1.509229 0.863883 1.260706 16 1 0 -2.281881 1.246391 -0.353078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5854640 3.5928958 2.3180074 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0874405436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002092 -0.007065 0.005373 Ang= 1.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724405. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.605290175 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025368069 -0.018839682 -0.006536805 2 1 -0.001210281 0.002958066 0.004615881 3 1 -0.003145296 -0.001493861 -0.003099061 4 6 -0.009194213 -0.008482430 0.013305438 5 1 -0.003014404 0.002983716 0.003476144 6 6 0.007286949 0.005999581 -0.003302457 7 1 -0.002049692 0.004849394 0.000477856 8 1 0.000444820 -0.004257593 -0.000617010 9 6 -0.015444914 0.006790667 0.000047225 10 1 0.001867155 0.000790119 -0.001022866 11 1 0.001913668 -0.004622090 -0.000847084 12 6 0.009824345 0.001858037 -0.002011663 13 1 0.002925907 -0.002844500 -0.003652969 14 6 -0.019091764 0.013925056 -0.001019952 15 1 0.001065426 -0.002422976 -0.004882800 16 1 0.002454225 0.002808495 0.005070123 ------------------------------------------------------------------- Cartesian Forces: Max 0.025368069 RMS 0.007477995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020558046 RMS 0.003256776 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 --- -0.16531 0.00642 0.00750 0.01012 0.01441 Eigenvalues --- 0.01645 0.01802 0.01863 0.02067 0.02099 Eigenvalues --- 0.02200 0.02322 0.02402 0.02866 0.03000 Eigenvalues --- 0.03283 0.04754 0.06411 0.06592 0.06795 Eigenvalues --- 0.07122 0.07140 0.07363 0.08258 0.12162 Eigenvalues --- 0.14223 0.14270 0.21680 0.36445 0.38004 Eigenvalues --- 0.38309 0.38340 0.38441 0.38614 0.38706 Eigenvalues --- 0.38740 0.38782 0.38792 0.38909 0.40439 Eigenvalues --- 0.45521 0.532461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.28618 0.26421 -0.26212 -0.24908 -0.19009 D18 R6 D40 D37 D34 1 0.18274 0.17426 0.17190 0.17102 0.17084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00118 0.00258 -0.00831 -0.16531 2 R2 0.00154 0.00044 -0.00669 0.00642 3 R3 0.03639 -0.16782 -0.00038 0.00750 4 R4 -0.66983 0.01192 0.01616 0.01012 5 R5 -0.00001 -0.00107 -0.00713 0.01441 6 R6 -0.03634 0.17426 0.00391 0.01645 7 R7 -0.00168 -0.00400 -0.00372 0.01802 8 R8 -0.00188 0.00000 -0.00267 0.01863 9 R9 0.64224 0.04727 0.00047 0.02067 10 R10 -0.00189 0.00017 -0.00017 0.02099 11 R11 -0.00167 0.00255 0.00406 0.02200 12 R12 -0.03666 -0.19009 -0.00073 0.02322 13 R13 -0.00001 -0.00116 0.00021 0.02402 14 R14 0.03528 0.15588 -0.00845 0.02866 15 R15 0.00116 -0.00429 -0.00223 0.03000 16 R16 0.00156 0.00068 -0.01089 0.03283 17 A1 -0.01364 -0.02857 0.00243 0.04754 18 A2 -0.00614 -0.03130 -0.00200 0.06411 19 A3 0.00197 0.01435 0.00048 0.06592 20 A4 0.00309 0.11465 0.00975 0.06795 21 A5 -0.01733 0.07109 0.00154 0.07122 22 A6 0.07192 -0.26212 -0.00157 0.07140 23 A7 0.00233 0.04846 -0.00412 0.07363 24 A8 0.00187 -0.01485 0.00003 0.08258 25 A9 -0.00557 -0.03117 0.00068 0.12162 26 A10 0.00751 0.01413 0.00059 0.14223 27 A11 0.00396 -0.11274 -0.00116 0.14270 28 A12 -0.08134 0.26421 0.00675 0.21680 29 A13 0.01395 0.02074 0.00205 0.36445 30 A14 -0.00650 0.01392 -0.00185 0.38004 31 A15 0.02128 -0.09168 0.00032 0.38309 32 A16 0.02344 0.05773 0.00168 0.38340 33 A17 -0.00715 0.00118 0.00060 0.38441 34 A18 -0.07983 -0.24908 0.00053 0.38614 35 A19 0.01508 -0.01744 -0.00013 0.38706 36 A20 0.00360 0.11823 -0.00249 0.38740 37 A21 0.00627 -0.02283 -0.00115 0.38782 38 A22 -0.00697 0.06197 -0.00047 0.38792 39 A23 0.00405 -0.04794 0.00010 0.38909 40 A24 0.00147 -0.01671 0.00648 0.40439 41 A25 0.07099 0.28618 -0.00032 0.45521 42 A26 0.00377 -0.00899 0.00478 0.53246 43 A27 -0.01743 -0.09591 0.000001000.00000 44 A28 -0.00708 0.02257 0.000001000.00000 45 A29 0.00349 -0.10591 0.000001000.00000 46 A30 -0.01300 0.02802 0.000001000.00000 47 D1 0.01026 -0.04701 0.000001000.00000 48 D2 0.01704 -0.05346 0.000001000.00000 49 D3 -0.05089 0.14163 0.000001000.00000 50 D4 -0.04411 0.13518 0.000001000.00000 51 D5 -0.06657 0.14636 0.000001000.00000 52 D6 -0.05979 0.13991 0.000001000.00000 53 D7 0.04259 0.07100 0.000001000.00000 54 D8 0.00098 -0.00806 0.000001000.00000 55 D9 -0.04290 -0.10252 0.000001000.00000 56 D10 0.08770 0.01188 0.000001000.00000 57 D11 0.04610 -0.06717 0.000001000.00000 58 D12 0.00222 -0.16163 0.000001000.00000 59 D13 0.00078 0.13510 0.000001000.00000 60 D14 -0.04082 0.05604 0.000001000.00000 61 D15 -0.08470 -0.03842 0.000001000.00000 62 D16 0.00490 -0.03966 0.000001000.00000 63 D17 -0.06352 0.15565 0.000001000.00000 64 D18 -0.07677 0.18274 0.000001000.00000 65 D19 0.01058 -0.05753 0.000001000.00000 66 D20 -0.05784 0.13778 0.000001000.00000 67 D21 -0.07110 0.16487 0.000001000.00000 68 D22 -0.08406 0.01060 0.000001000.00000 69 D23 -0.03820 0.04954 0.000001000.00000 70 D24 0.00103 0.10426 0.000001000.00000 71 D25 -0.04590 -0.06044 0.000001000.00000 72 D26 -0.00004 -0.02150 0.000001000.00000 73 D27 0.03919 0.03323 0.000001000.00000 74 D28 0.00161 -0.12508 0.000001000.00000 75 D29 0.04748 -0.08614 0.000001000.00000 76 D30 0.08671 -0.03142 0.000001000.00000 77 D31 0.07032 0.13904 0.000001000.00000 78 D32 0.07624 0.15170 0.000001000.00000 79 D33 0.05926 0.15819 0.000001000.00000 80 D34 0.06518 0.17084 0.000001000.00000 81 D35 -0.01019 -0.04446 0.000001000.00000 82 D36 -0.00427 -0.03181 0.000001000.00000 83 D37 0.06182 0.17102 0.000001000.00000 84 D38 -0.01762 -0.05910 0.000001000.00000 85 D39 0.04246 0.12968 0.000001000.00000 86 D40 0.06897 0.17190 0.000001000.00000 87 D41 -0.01047 -0.05823 0.000001000.00000 88 D42 0.04960 0.13055 0.000001000.00000 RFO step: Lambda0=4.168931882D-04 Lambda=-1.92766444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.03782258 RMS(Int)= 0.00815096 Iteration 2 RMS(Cart)= 0.01235362 RMS(Int)= 0.00041388 Iteration 3 RMS(Cart)= 0.00002361 RMS(Int)= 0.00041345 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02634 -0.00100 0.00000 0.00060 0.00060 2.02694 R2 2.02941 0.00011 0.00000 0.00047 0.00047 2.02988 R3 2.61930 0.00317 0.00000 -0.00143 -0.00121 2.61808 R4 6.56244 -0.02056 0.00000 -0.27819 -0.27851 6.28393 R5 2.03447 -0.00044 0.00000 -0.00066 -0.00066 2.03381 R6 2.62052 -0.00875 0.00000 -0.00365 -0.00333 2.61719 R7 2.02737 -0.00120 0.00000 -0.00012 -0.00012 2.02725 R8 2.03172 -0.00033 0.00000 -0.00037 -0.00037 2.03135 R9 5.96675 0.00162 0.00000 0.02014 0.02001 5.98676 R10 2.03142 -0.00015 0.00000 -0.00013 -0.00013 2.03128 R11 2.02787 -0.00109 0.00000 0.00060 0.00060 2.02848 R12 2.61925 0.00158 0.00000 -0.00309 -0.00277 2.61648 R13 2.03444 -0.00039 0.00000 -0.00054 -0.00054 2.03391 R14 2.60912 0.00221 0.00000 0.00418 0.00441 2.61353 R15 2.02544 -0.00101 0.00000 0.00023 0.00023 2.02567 R16 2.03043 -0.00016 0.00000 -0.00028 -0.00028 2.03015 A1 2.04232 -0.00039 0.00000 -0.01609 -0.01673 2.02559 A2 2.14038 -0.00318 0.00000 -0.02652 -0.02759 2.11279 A3 1.65045 -0.00067 0.00000 0.00614 0.00685 1.65730 A4 2.05513 0.00238 0.00000 0.02048 0.01949 2.07462 A5 2.37748 0.00085 0.00000 0.02521 0.02451 2.40200 A6 0.95026 0.00212 0.00000 0.02262 0.02274 0.97301 A7 2.03905 -0.00056 0.00000 0.00941 0.00907 2.04812 A8 2.16550 0.00034 0.00000 -0.02604 -0.02602 2.13948 A9 2.04776 -0.00006 0.00000 0.00780 0.00746 2.05522 A10 2.13049 -0.00291 0.00000 -0.02292 -0.02311 2.10737 A11 2.05446 0.00359 0.00000 0.01562 0.01497 2.06943 A12 0.98200 -0.00319 0.00000 0.00780 0.00831 0.99031 A13 2.01621 -0.00047 0.00000 -0.00908 -0.00916 2.00705 A14 1.69690 -0.00149 0.00000 -0.00167 -0.00162 1.69528 A15 2.38088 0.00312 0.00000 0.02165 0.02128 2.40216 A16 2.40131 0.00285 0.00000 0.03293 0.03263 2.43394 A17 1.64339 -0.00121 0.00000 0.00490 0.00444 1.64784 A18 1.02669 -0.00040 0.00000 -0.01519 -0.01472 1.01197 A19 2.01197 -0.00028 0.00000 -0.00916 -0.00968 2.00228 A20 2.06785 0.00260 0.00000 0.01858 0.01828 2.08613 A21 2.12542 -0.00354 0.00000 -0.02593 -0.02594 2.09949 A22 2.04781 -0.00123 0.00000 0.00722 0.00677 2.05459 A23 2.16191 0.00123 0.00000 -0.02514 -0.02479 2.13712 A24 2.04033 -0.00009 0.00000 0.00959 0.00913 2.04945 A25 0.91411 -0.00155 0.00000 0.04349 0.04349 0.95760 A26 1.70046 -0.00056 0.00000 -0.00204 -0.00082 1.69964 A27 2.35043 0.00191 0.00000 0.01539 0.01439 2.36482 A28 2.14835 -0.00322 0.00000 -0.02546 -0.02684 2.12152 A29 2.04716 0.00392 0.00000 0.01788 0.01722 2.06438 A30 2.04140 -0.00096 0.00000 -0.01350 -0.01393 2.02747 D1 -3.06694 0.00305 0.00000 0.06371 0.06347 -3.00347 D2 0.34681 0.00427 0.00000 0.10021 0.09979 0.44660 D3 -0.25416 -0.00116 0.00000 -0.01666 -0.01686 -0.27102 D4 -3.12359 0.00006 0.00000 0.01983 0.01946 -3.10413 D5 1.99401 -0.00108 0.00000 0.00658 0.00703 2.00104 D6 -0.87542 0.00014 0.00000 0.04308 0.04334 -0.83208 D7 0.97229 0.00301 0.00000 0.04324 0.04323 1.01551 D8 -3.10323 -0.00015 0.00000 -0.00652 -0.00641 -3.10965 D9 -0.65066 -0.00034 0.00000 -0.01522 -0.01538 -0.66604 D10 -1.43443 0.00376 0.00000 0.03204 0.03220 -1.40223 D11 0.77324 0.00061 0.00000 -0.01773 -0.01744 0.75580 D12 -3.05738 0.00042 0.00000 -0.02643 -0.02641 -3.08379 D13 -3.08667 -0.00155 0.00000 -0.00670 -0.00691 -3.09358 D14 -0.87901 -0.00470 0.00000 -0.05646 -0.05655 -0.93556 D15 1.57356 -0.00489 0.00000 -0.06516 -0.06552 1.50805 D16 -0.36734 -0.00344 0.00000 -0.09256 -0.09244 -0.45979 D17 -3.06570 -0.00393 0.00000 -0.04890 -0.04855 -3.11425 D18 0.96116 -0.00573 0.00000 -0.06935 -0.06924 0.89193 D19 3.04766 -0.00214 0.00000 -0.05609 -0.05619 2.99146 D20 0.34930 -0.00263 0.00000 -0.01243 -0.01230 0.33700 D21 -1.90702 -0.00444 0.00000 -0.03288 -0.03298 -1.94001 D22 -1.35567 0.00068 0.00000 -0.00767 -0.00751 -1.36318 D23 1.01081 0.00164 0.00000 0.02299 0.02324 1.03405 D24 -3.09125 -0.00170 0.00000 -0.00683 -0.00664 -3.09789 D25 0.80815 -0.00090 0.00000 -0.03717 -0.03718 0.77098 D26 -3.10856 0.00006 0.00000 -0.00652 -0.00642 -3.11498 D27 -0.92743 -0.00328 0.00000 -0.03633 -0.03630 -0.96373 D28 -3.03614 -0.00002 0.00000 -0.02757 -0.02778 -3.06392 D29 -0.66967 0.00094 0.00000 0.00308 0.00297 -0.66669 D30 1.51146 -0.00240 0.00000 -0.02673 -0.02691 1.48456 D31 1.93219 0.00209 0.00000 0.03836 0.03840 1.97059 D32 -0.92660 0.00256 0.00000 0.07121 0.07117 -0.85543 D33 -0.35077 -0.00034 0.00000 0.00844 0.00847 -0.34230 D34 3.07363 0.00013 0.00000 0.04129 0.04124 3.11487 D35 -3.05888 0.00289 0.00000 0.05385 0.05389 -3.00499 D36 0.36552 0.00336 0.00000 0.08669 0.08666 0.45218 D37 0.89462 -0.00216 0.00000 -0.03542 -0.03623 0.85839 D38 -0.36365 -0.00311 0.00000 -0.09882 -0.09839 -0.46204 D39 3.11028 -0.00210 0.00000 -0.02340 -0.02293 3.08735 D40 -1.96528 -0.00152 0.00000 -0.00238 -0.00322 -1.96850 D41 3.05964 -0.00247 0.00000 -0.06578 -0.06538 2.99425 D42 0.25038 -0.00146 0.00000 0.00964 0.01008 0.26046 Item Value Threshold Converged? Maximum Force 0.020558 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.182273 0.001800 NO RMS Displacement 0.046476 0.001200 NO Predicted change in Energy=-9.368121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908652 1.332366 -0.395293 2 1 0 -1.839539 0.807348 -0.486395 3 1 0 -0.795963 2.203783 -1.013164 4 6 0 -0.131470 1.216435 0.745745 5 1 0 0.722249 1.866257 0.830621 6 6 0 -0.182471 0.107124 1.573353 7 1 0 -1.068234 -0.495543 1.628679 8 1 0 0.430405 0.095945 2.456394 9 6 0 0.226745 -0.082000 -1.562463 10 1 0 -0.351046 -0.020473 -2.466787 11 1 0 1.126419 0.503511 -1.563835 12 6 0 0.128816 -1.210021 -0.765570 13 1 0 -0.736787 -1.837407 -0.890198 14 6 0 0.867179 -1.366175 0.393384 15 1 0 1.810802 -0.875673 0.527693 16 1 0 0.701537 -2.245573 0.987828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072611 0.000000 3 H 1.074165 1.821144 0.000000 4 C 1.385431 2.145465 2.123715 0.000000 5 H 2.108967 3.068970 2.412143 1.076247 0.000000 6 C 2.429840 2.734730 3.385620 1.384958 2.112988 7 H 2.731882 2.601149 3.786796 2.141954 3.069336 8 H 3.384366 3.784013 4.240848 2.120737 2.421222 9 C 2.156814 2.493670 2.563683 2.672467 3.125393 10 H 2.536176 2.612059 2.694121 3.449423 3.947735 11 H 2.488776 3.170189 2.624828 2.724831 2.784573 12 C 2.770772 2.832338 3.545501 2.870455 3.516173 13 H 3.212776 2.893760 4.043494 3.516912 4.336719 14 C 3.325314 3.581136 4.181988 2.791296 3.265087 15 H 3.622536 4.145590 4.318856 2.863020 2.965618 16 H 4.160214 4.236830 5.103258 3.569034 4.114886 6 7 8 9 10 6 C 0.000000 7 H 1.072774 0.000000 8 H 1.074944 1.811323 0.000000 9 C 3.168055 3.468627 4.027947 0.000000 10 H 4.045668 4.184840 4.986175 1.074909 0.000000 11 H 3.422319 4.000844 4.100340 1.073424 1.809084 12 C 2.702282 2.770530 3.489636 1.384579 2.130594 13 H 3.187091 2.873186 4.037310 2.112294 2.436325 14 C 2.159792 2.455560 2.566043 2.425820 3.387561 15 H 2.456101 3.105723 2.563089 2.740056 3.791024 16 H 2.580599 2.570094 2.777212 3.377937 4.241859 11 12 13 14 15 11 H 0.000000 12 C 2.137435 0.000000 13 H 3.066793 1.076297 0.000000 14 C 2.719124 1.383018 2.107689 0.000000 15 H 2.597116 2.147881 3.070107 1.071940 0.000000 16 H 3.774780 2.115368 2.400492 1.074310 1.821762 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 1.429924 -0.795632 -0.281345 2 1 0 1.277344 -0.926173 -1.334992 3 1 0 2.016673 -1.550928 0.207616 4 6 0 1.324763 0.454476 0.306526 5 1 0 1.615975 0.541417 1.338972 6 6 0 0.554176 1.470411 -0.234010 7 1 0 0.351807 1.504269 -1.286979 8 1 0 0.539045 2.423794 0.262313 9 6 0 -0.544110 -1.455726 0.283732 10 1 0 -0.501960 -2.434253 -0.159142 11 1 0 -0.348820 -1.431760 1.338970 12 6 0 -1.321920 -0.473180 -0.305058 13 1 0 -1.598533 -0.604969 -1.336820 14 6 0 -1.444486 0.796174 0.230158 15 1 0 -1.316793 0.977480 1.278909 16 1 0 -2.024821 1.521988 -0.308865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552278 3.7950061 2.3870559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1040208051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998511 -0.000453 -0.006031 0.054219 Ang= -6.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724546. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614074126 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0021 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 0.016926244 -0.011334881 -0.003067423 2 1 -0.000673004 0.001721777 0.002024562 3 1 -0.002005223 -0.000405363 -0.001151614 4 6 -0.006276768 -0.001607394 0.004483389 5 1 -0.001952223 0.001962190 0.002331019 6 6 0.005409319 -0.000961716 -0.002542121 7 1 -0.001903836 0.003322827 0.001102574 8 1 0.000143342 -0.002234035 -0.000120620 9 6 -0.008701499 0.003392244 0.001705424 10 1 0.000311562 -0.000035255 -0.000127766 11 1 0.000796659 -0.002107396 -0.000556045 12 6 0.004913033 0.000848513 -0.003567675 13 1 0.001993644 -0.001964962 -0.002288018 14 6 -0.013034143 0.011019204 0.002891996 15 1 0.001631855 -0.002565224 -0.003393780 16 1 0.002421036 0.000949471 0.002276098 ------------------------------------------------------------------- Cartesian Forces: Max 0.016926244 RMS 0.004674432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011938763 RMS 0.001886953 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16485 0.00640 0.00749 0.01147 0.01523 Eigenvalues --- 0.01651 0.01825 0.01907 0.02090 0.02125 Eigenvalues --- 0.02182 0.02386 0.02486 0.02811 0.02972 Eigenvalues --- 0.03608 0.04781 0.06412 0.06600 0.06901 Eigenvalues --- 0.07119 0.07143 0.07351 0.08251 0.12121 Eigenvalues --- 0.14167 0.14233 0.21452 0.36620 0.37997 Eigenvalues --- 0.38309 0.38340 0.38450 0.38613 0.38706 Eigenvalues --- 0.38745 0.38777 0.38792 0.38952 0.40374 Eigenvalues --- 0.45602 0.532331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.29037 0.26839 -0.25831 -0.24659 -0.18785 D18 R6 D34 D40 D37 1 0.18301 0.17582 0.17302 0.16900 0.16761 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00131 0.00264 -0.00246 -0.16485 2 R2 0.00163 0.00043 -0.00389 0.00640 3 R3 0.03498 -0.16614 -0.00004 0.00749 4 R4 -0.66499 0.00268 -0.00828 0.01147 5 R5 -0.00001 -0.00105 -0.00537 0.01523 6 R6 -0.03428 0.17582 0.00327 0.01651 7 R7 -0.00155 -0.00400 -0.00213 0.01825 8 R8 -0.00180 -0.00002 -0.00391 0.01907 9 R9 0.64916 0.04631 -0.00063 0.02090 10 R10 -0.00180 0.00018 -0.00199 0.02125 11 R11 -0.00154 0.00261 -0.00214 0.02182 12 R12 -0.03531 -0.18785 -0.00049 0.02386 13 R13 -0.00001 -0.00115 -0.00120 0.02486 14 R14 0.03344 0.15700 -0.00512 0.02811 15 R15 0.00129 -0.00430 -0.00095 0.02972 16 R16 0.00163 0.00066 -0.00735 0.03608 17 A1 -0.01468 -0.02572 0.00176 0.04781 18 A2 -0.00902 -0.02403 -0.00105 0.06412 19 A3 0.00505 0.00690 0.00108 0.06600 20 A4 0.00185 0.11738 -0.00502 0.06901 21 A5 -0.01823 0.07283 0.00082 0.07119 22 A6 0.07306 -0.25831 -0.00142 0.07143 23 A7 0.00536 0.05022 -0.00231 0.07351 24 A8 -0.00040 -0.01768 -0.00011 0.08251 25 A9 -0.00582 -0.02958 0.00019 0.12121 26 A10 0.01001 0.00949 0.00025 0.14167 27 A11 0.00234 -0.11690 -0.00033 0.14233 28 A12 -0.07719 0.26839 0.00400 0.21452 29 A13 0.01473 0.01966 -0.00156 0.36620 30 A14 -0.00792 0.01910 -0.00071 0.37997 31 A15 0.02032 -0.09449 0.00015 0.38309 32 A16 0.02172 0.05921 0.00066 0.38340 33 A17 -0.00779 -0.00443 -0.00029 0.38450 34 A18 -0.07664 -0.24659 0.00022 0.38613 35 A19 0.01506 -0.01635 -0.00008 0.38706 36 A20 0.00314 0.12255 -0.00084 0.38745 37 A21 0.00862 -0.02033 -0.00052 0.38777 38 A22 -0.00727 0.05872 -0.00021 0.38792 39 A23 0.00201 -0.04144 -0.00115 0.38952 40 A24 0.00429 -0.02060 0.00258 0.40374 41 A25 0.07281 0.29037 0.00118 0.45602 42 A26 0.00614 0.00051 0.00199 0.53233 43 A27 -0.01835 -0.10286 0.000001000.00000 44 A28 -0.01019 0.01230 0.000001000.00000 45 A29 0.00343 -0.10642 0.000001000.00000 46 A30 -0.01467 0.02441 0.000001000.00000 47 D1 0.01036 -0.04144 0.000001000.00000 48 D2 0.01456 -0.04788 0.000001000.00000 49 D3 -0.05372 0.14136 0.000001000.00000 50 D4 -0.04951 0.13493 0.000001000.00000 51 D5 -0.06601 0.14230 0.000001000.00000 52 D6 -0.06181 0.13586 0.000001000.00000 53 D7 0.04086 0.06993 0.000001000.00000 54 D8 0.00058 -0.00574 0.000001000.00000 55 D9 -0.04418 -0.10130 0.000001000.00000 56 D10 0.08666 0.00995 0.000001000.00000 57 D11 0.04638 -0.06572 0.000001000.00000 58 D12 0.00161 -0.16128 0.000001000.00000 59 D13 -0.00099 0.12825 0.000001000.00000 60 D14 -0.04127 0.05259 0.000001000.00000 61 D15 -0.08603 -0.04297 0.000001000.00000 62 D16 0.00674 -0.03912 0.000001000.00000 63 D17 -0.05931 0.15746 0.000001000.00000 64 D18 -0.07082 0.18301 0.000001000.00000 65 D19 0.00909 -0.05887 0.000001000.00000 66 D20 -0.05696 0.13771 0.000001000.00000 67 D21 -0.06847 0.16325 0.000001000.00000 68 D22 -0.08574 0.01096 0.000001000.00000 69 D23 -0.03864 0.05099 0.000001000.00000 70 D24 0.00168 0.10761 0.000001000.00000 71 D25 -0.04740 -0.06219 0.000001000.00000 72 D26 -0.00030 -0.02216 0.000001000.00000 73 D27 0.04002 0.03446 0.000001000.00000 74 D28 -0.00015 -0.12803 0.000001000.00000 75 D29 0.04695 -0.08799 0.000001000.00000 76 D30 0.08727 -0.03138 0.000001000.00000 77 D31 0.06803 0.14041 0.000001000.00000 78 D32 0.07087 0.15537 0.000001000.00000 79 D33 0.05804 0.15807 0.000001000.00000 80 D34 0.06088 0.17302 0.000001000.00000 81 D35 -0.00918 -0.04020 0.000001000.00000 82 D36 -0.00634 -0.02524 0.000001000.00000 83 D37 0.06228 0.16761 0.000001000.00000 84 D38 -0.01498 -0.05859 0.000001000.00000 85 D39 0.04798 0.13094 0.000001000.00000 86 D40 0.06708 0.16900 0.000001000.00000 87 D41 -0.01018 -0.05720 0.000001000.00000 88 D42 0.05278 0.13233 0.000001000.00000 RFO step: Lambda0=3.677882794D-05 Lambda=-9.38795704D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.03850881 RMS(Int)= 0.00684054 Iteration 2 RMS(Cart)= 0.01022963 RMS(Int)= 0.00061224 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00061209 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02694 -0.00043 0.00000 0.00091 0.00091 2.02785 R2 2.02988 0.00012 0.00000 0.00164 0.00164 2.03151 R3 2.61808 0.00022 0.00000 -0.00256 -0.00238 2.61571 R4 6.28393 -0.01194 0.00000 -0.26321 -0.26344 6.02049 R5 2.03381 -0.00018 0.00000 -0.00042 -0.00042 2.03339 R6 2.61719 -0.00142 0.00000 0.00751 0.00754 2.62473 R7 2.02725 -0.00024 0.00000 0.00162 0.00162 2.02887 R8 2.03135 0.00001 0.00000 0.00096 0.00096 2.03231 R9 5.98676 -0.00030 0.00000 -0.04878 -0.04873 5.93802 R10 2.03128 -0.00006 0.00000 0.00104 0.00104 2.03232 R11 2.02848 -0.00048 0.00000 0.00051 0.00051 2.02899 R12 2.61648 -0.00027 0.00000 -0.00054 -0.00052 2.61596 R13 2.03391 -0.00019 0.00000 -0.00041 -0.00041 2.03350 R14 2.61353 0.00299 0.00000 0.01276 0.01294 2.62647 R15 2.02567 -0.00016 0.00000 0.00233 0.00233 2.02800 R16 2.03015 0.00011 0.00000 0.00146 0.00146 2.03161 A1 2.02559 -0.00051 0.00000 -0.02038 -0.02126 2.00433 A2 2.11279 -0.00197 0.00000 -0.02415 -0.02509 2.08770 A3 1.65730 -0.00051 0.00000 -0.00067 -0.00013 1.65717 A4 2.07462 0.00163 0.00000 0.01344 0.01189 2.08651 A5 2.40200 0.00116 0.00000 0.04118 0.04073 2.44273 A6 0.97301 0.00074 0.00000 0.02643 0.02609 0.99909 A7 2.04812 -0.00036 0.00000 0.01032 0.00997 2.05810 A8 2.13948 0.00025 0.00000 -0.02783 -0.02809 2.11139 A9 2.05522 -0.00016 0.00000 0.00579 0.00547 2.06069 A10 2.10737 -0.00147 0.00000 -0.02356 -0.02419 2.08318 A11 2.06943 0.00175 0.00000 0.00549 0.00435 2.07377 A12 0.99031 -0.00165 0.00000 0.01607 0.01636 1.00667 A13 2.00705 -0.00046 0.00000 -0.01405 -0.01493 1.99212 A14 1.69528 -0.00071 0.00000 -0.00725 -0.00728 1.68800 A15 2.40216 0.00209 0.00000 0.04653 0.04624 2.44840 A16 2.43394 0.00152 0.00000 0.03206 0.03167 2.46561 A17 1.64784 -0.00077 0.00000 0.00274 0.00281 1.65064 A18 1.01197 -0.00058 0.00000 -0.00449 -0.00458 1.00738 A19 2.00228 -0.00009 0.00000 -0.01047 -0.01110 1.99118 A20 2.08613 0.00145 0.00000 0.00862 0.00842 2.09455 A21 2.09949 -0.00186 0.00000 -0.01798 -0.01803 2.08146 A22 2.05459 -0.00067 0.00000 0.00676 0.00626 2.06085 A23 2.13712 0.00054 0.00000 -0.02348 -0.02339 2.11372 A24 2.04945 -0.00005 0.00000 0.00691 0.00668 2.05613 A25 0.95760 -0.00070 0.00000 0.03765 0.03743 0.99503 A26 1.69964 -0.00015 0.00000 -0.00225 -0.00206 1.69758 A27 2.36482 0.00204 0.00000 0.06229 0.06224 2.42706 A28 2.12152 -0.00166 0.00000 -0.02984 -0.03182 2.08970 A29 2.06438 0.00206 0.00000 0.00800 0.00515 2.06953 A30 2.02747 -0.00108 0.00000 -0.02358 -0.02600 2.00147 D1 -3.00347 0.00162 0.00000 0.06232 0.06195 -2.94152 D2 0.44660 0.00262 0.00000 0.10457 0.10410 0.55070 D3 -0.27102 -0.00083 0.00000 -0.02860 -0.02868 -0.29969 D4 -3.10413 0.00017 0.00000 0.01365 0.01347 -3.09066 D5 2.00104 -0.00001 0.00000 0.01973 0.02017 2.02120 D6 -0.83208 0.00099 0.00000 0.06199 0.06232 -0.76976 D7 1.01551 0.00119 0.00000 0.00956 0.00998 1.02550 D8 -3.10965 -0.00058 0.00000 -0.03817 -0.03823 3.13530 D9 -0.66604 -0.00013 0.00000 -0.00135 -0.00150 -0.66754 D10 -1.40223 0.00152 0.00000 -0.00455 -0.00400 -1.40623 D11 0.75580 -0.00024 0.00000 -0.05228 -0.05221 0.70358 D12 -3.08379 0.00021 0.00000 -0.01546 -0.01547 -3.09926 D13 -3.09358 -0.00118 0.00000 -0.03005 -0.02985 -3.12343 D14 -0.93556 -0.00295 0.00000 -0.07778 -0.07806 -1.01362 D15 1.50805 -0.00249 0.00000 -0.04096 -0.04132 1.46673 D16 -0.45979 -0.00278 0.00000 -0.12087 -0.12054 -0.58033 D17 -3.11425 -0.00229 0.00000 -0.04358 -0.04349 3.12545 D18 0.89193 -0.00385 0.00000 -0.10003 -0.09990 0.79203 D19 2.99146 -0.00175 0.00000 -0.07917 -0.07907 2.91240 D20 0.33700 -0.00126 0.00000 -0.00189 -0.00201 0.33499 D21 -1.94001 -0.00282 0.00000 -0.05833 -0.05842 -1.99843 D22 -1.36318 -0.00010 0.00000 -0.03135 -0.03106 -1.39425 D23 1.03405 0.00043 0.00000 -0.00371 -0.00315 1.03090 D24 -3.09789 -0.00113 0.00000 -0.02616 -0.02569 -3.12358 D25 0.77098 -0.00096 0.00000 -0.05945 -0.05964 0.71133 D26 -3.11498 -0.00043 0.00000 -0.03181 -0.03173 3.13648 D27 -0.96373 -0.00199 0.00000 -0.05426 -0.05427 -1.01800 D28 -3.06392 -0.00010 0.00000 -0.03227 -0.03253 -3.09645 D29 -0.66669 0.00043 0.00000 -0.00463 -0.00461 -0.67130 D30 1.48456 -0.00112 0.00000 -0.02708 -0.02716 1.45740 D31 1.97059 0.00149 0.00000 0.04227 0.04194 2.01253 D32 -0.85543 0.00216 0.00000 0.07653 0.07620 -0.77923 D33 -0.34230 0.00026 0.00000 0.00765 0.00765 -0.33464 D34 3.11487 0.00093 0.00000 0.04191 0.04191 -3.12640 D35 -3.00499 0.00146 0.00000 0.05714 0.05682 -2.94817 D36 0.45218 0.00213 0.00000 0.09140 0.09108 0.54326 D37 0.85839 -0.00218 0.00000 -0.07049 -0.07162 0.78677 D38 -0.46204 -0.00286 0.00000 -0.12420 -0.12357 -0.58561 D39 3.08735 -0.00074 0.00000 0.00748 0.00707 3.09442 D40 -1.96850 -0.00140 0.00000 -0.03632 -0.03740 -2.00590 D41 2.99425 -0.00209 0.00000 -0.09003 -0.08935 2.90491 D42 0.26046 0.00003 0.00000 0.04165 0.04129 0.30174 Item Value Threshold Converged? Maximum Force 0.011939 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.131895 0.001800 NO RMS Displacement 0.044682 0.001200 NO Predicted change in Energy=-5.478426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838856 1.290573 -0.412655 2 1 0 -1.777195 0.776212 -0.493152 3 1 0 -0.747266 2.162915 -1.034203 4 6 0 -0.114311 1.211734 0.764102 5 1 0 0.719902 1.880011 0.887887 6 6 0 -0.163755 0.073892 1.559118 7 1 0 -1.074215 -0.492711 1.611138 8 1 0 0.424877 0.044033 2.458681 9 6 0 0.180911 -0.070156 -1.560864 10 1 0 -0.388458 -0.012132 -2.471393 11 1 0 1.087454 0.505029 -1.573526 12 6 0 0.110792 -1.205254 -0.771601 13 1 0 -0.728273 -1.865243 -0.906999 14 6 0 0.822840 -1.297485 0.418445 15 1 0 1.781130 -0.821937 0.503499 16 1 0 0.704414 -2.179574 1.021513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073092 0.000000 3 H 1.075031 1.810092 0.000000 4 C 1.384174 2.129683 2.130558 0.000000 5 H 2.113899 3.059596 2.434553 1.076024 0.000000 6 C 2.413289 2.703378 3.380801 1.388949 2.119780 7 H 2.707625 2.555853 3.762589 2.131670 3.061332 8 H 3.375714 3.754799 4.250155 2.127403 2.434183 9 C 2.051803 2.385483 2.474973 2.671304 3.176483 10 H 2.477560 2.542344 2.631555 3.470077 4.011661 11 H 2.382304 3.073591 2.530939 2.721796 2.843277 12 C 2.694407 2.751043 3.485654 2.872436 3.555809 13 H 3.196214 2.872071 4.030210 3.554900 4.398381 14 C 3.185908 3.448393 4.068143 2.700725 3.213636 15 H 3.488032 4.026049 4.203172 2.792209 2.928222 16 H 4.059611 4.145994 5.019019 3.498219 4.061813 6 7 8 9 10 6 C 0.000000 7 H 1.073630 0.000000 8 H 1.075450 1.803801 0.000000 9 C 3.142266 3.437367 4.028560 0.000000 10 H 4.037686 4.167527 4.997028 1.075458 0.000000 11 H 3.400715 3.976227 4.112203 1.073694 1.803313 12 C 2.672797 2.754888 3.477656 1.384305 2.135904 13 H 3.187578 2.888690 4.037683 2.115772 2.448842 14 C 2.038426 2.380965 2.473986 2.415797 3.386819 15 H 2.387346 3.080300 2.532205 2.717991 3.769997 16 H 2.474034 2.521246 2.662333 3.375259 4.253536 11 12 13 14 15 11 H 0.000000 12 C 2.126504 0.000000 13 H 3.059299 1.076080 0.000000 14 C 2.699449 1.389866 2.117806 0.000000 15 H 2.560480 2.136081 3.061878 1.073173 0.000000 16 H 3.753404 2.125310 2.422923 1.075080 1.808545 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 1.198555 -1.014622 -0.268113 2 1 0 1.011123 -1.112205 -1.320194 3 1 0 1.667134 -1.867815 0.188161 4 6 0 1.388577 0.242495 0.279139 5 1 0 1.757963 0.302240 1.288006 6 6 0 0.749505 1.356450 -0.249889 7 1 0 0.562651 1.403954 -1.306067 8 1 0 0.910259 2.314337 0.211850 9 6 0 -0.752732 -1.354542 0.267451 10 1 0 -0.899643 -2.328118 -0.165188 11 1 0 -0.541242 -1.370141 1.319994 12 6 0 -1.385451 -0.251326 -0.279251 13 1 0 -1.750957 -0.325625 -1.288624 14 6 0 -1.197692 1.019862 0.250423 15 1 0 -1.047898 1.139674 1.306315 16 1 0 -1.673963 1.853798 -0.232809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851935 4.0067893 2.4618370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5370258595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996290 0.000671 -0.011292 0.085316 Ang= 9.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618667807 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.001879799 -0.003540969 -0.000227612 2 1 -0.001583648 0.002533119 0.001563957 3 1 -0.000769094 0.000217161 0.000093031 4 6 -0.001322134 0.001317618 -0.000151095 5 1 -0.000847447 0.000819267 0.001108911 6 6 0.001553517 -0.004185222 -0.000759291 7 1 -0.001420655 0.002191551 0.001486145 8 1 0.000047217 -0.000703940 0.000206000 9 6 0.001806624 0.001247320 0.000127206 10 1 -0.000577798 -0.000604886 0.000507087 11 1 0.001355613 -0.002276788 -0.001914086 12 6 0.000840724 -0.000249172 -0.002504467 13 1 0.000880701 -0.000884637 -0.001024541 14 6 -0.004357638 0.005951892 0.002492574 15 1 0.001307748 -0.001831860 -0.001809033 16 1 0.001206471 -0.000000454 0.000805213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005951892 RMS 0.001834509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003108691 RMS 0.001215070 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16244 0.00627 0.00749 0.01213 0.01420 Eigenvalues --- 0.01631 0.01838 0.01878 0.02077 0.02111 Eigenvalues --- 0.02181 0.02373 0.02472 0.02922 0.03377 Eigenvalues --- 0.04034 0.05042 0.06397 0.06632 0.06869 Eigenvalues --- 0.07112 0.07152 0.07330 0.08205 0.12028 Eigenvalues --- 0.14069 0.14163 0.21278 0.36611 0.37981 Eigenvalues --- 0.38307 0.38339 0.38449 0.38612 0.38705 Eigenvalues --- 0.38746 0.38769 0.38791 0.38945 0.40245 Eigenvalues --- 0.45584 0.532321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.29661 0.27273 -0.24965 -0.24388 -0.18408 D34 R6 D32 D12 R3 1 0.18031 0.17813 0.17022 -0.16613 -0.16404 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00140 0.00281 0.00765 -0.16244 2 R2 0.00170 0.00073 -0.00209 0.00627 3 R3 0.03319 -0.16404 -0.00012 0.00749 4 R4 -0.66092 -0.04852 0.00421 0.01213 5 R5 0.00000 -0.00102 0.00165 0.01420 6 R6 -0.03277 0.17813 0.00083 0.01631 7 R7 -0.00146 -0.00371 -0.00069 0.01838 8 R8 -0.00174 0.00008 -0.00125 0.01878 9 R9 0.65578 0.03092 -0.00028 0.02077 10 R10 -0.00174 0.00050 -0.00064 0.02111 11 R11 -0.00146 0.00277 -0.00057 0.02181 12 R12 -0.03363 -0.18408 -0.00028 0.02373 13 R13 0.00000 -0.00111 -0.00076 0.02472 14 R14 0.03252 0.15968 -0.00013 0.02922 15 R15 0.00140 -0.00393 0.00198 0.03377 16 R16 0.00170 0.00080 -0.00106 0.04034 17 A1 -0.01539 -0.02590 0.00295 0.05042 18 A2 -0.01141 -0.02041 -0.00049 0.06397 19 A3 0.00659 0.00028 -0.00087 0.06632 20 A4 -0.00075 0.12301 -0.00200 0.06869 21 A5 -0.01760 0.07840 0.00042 0.07112 22 A6 0.07336 -0.24965 -0.00123 0.07152 23 A7 0.00810 0.05102 -0.00201 0.07330 24 A8 -0.00051 -0.02216 -0.00077 0.08205 25 A9 -0.00791 -0.02790 -0.00049 0.12028 26 A10 0.01295 0.00005 0.00005 0.14069 27 A11 0.00294 -0.12570 -0.00009 0.14163 28 A12 -0.07397 0.27273 -0.00383 0.21278 29 A13 0.01541 0.01468 0.00092 0.36611 30 A14 -0.00862 0.02120 -0.00010 0.37981 31 A15 0.01777 -0.08232 0.00002 0.38307 32 A16 0.01861 0.06375 -0.00004 0.38339 33 A17 -0.00731 -0.00846 0.00032 0.38449 34 A18 -0.07407 -0.24388 -0.00005 0.38612 35 A19 0.01523 -0.01673 -0.00001 0.38705 36 A20 0.00313 0.12676 0.00027 0.38746 37 A21 0.01101 -0.01861 0.00035 0.38769 38 A22 -0.00831 0.05541 0.00006 0.38791 39 A23 0.00040 -0.03802 0.00012 0.38945 40 A24 0.00755 -0.02324 0.00058 0.40245 41 A25 0.07317 0.29661 0.00030 0.45584 42 A26 0.00804 0.00905 -0.00090 0.53232 43 A27 -0.01686 -0.08797 0.000001000.00000 44 A28 -0.01341 -0.00369 0.000001000.00000 45 A29 -0.00070 -0.11946 0.000001000.00000 46 A30 -0.01550 0.01680 0.000001000.00000 47 D1 0.00994 -0.02910 0.000001000.00000 48 D2 0.01250 -0.02702 0.000001000.00000 49 D3 -0.05564 0.13428 0.000001000.00000 50 D4 -0.05307 0.13636 0.000001000.00000 51 D5 -0.06367 0.14153 0.000001000.00000 52 D6 -0.06111 0.14362 0.000001000.00000 53 D7 0.03978 0.07075 0.000001000.00000 54 D8 0.00046 -0.01099 0.000001000.00000 55 D9 -0.04689 -0.10287 0.000001000.00000 56 D10 0.08725 0.00749 0.000001000.00000 57 D11 0.04793 -0.07425 0.000001000.00000 58 D12 0.00058 -0.16613 0.000001000.00000 59 D13 -0.00118 0.12140 0.000001000.00000 60 D14 -0.04050 0.03966 0.000001000.00000 61 D15 -0.08785 -0.05222 0.000001000.00000 62 D16 0.00943 -0.05933 0.000001000.00000 63 D17 -0.05549 0.14928 0.000001000.00000 64 D18 -0.06411 0.16097 0.000001000.00000 65 D19 0.00887 -0.07259 0.000001000.00000 66 D20 -0.05605 0.13602 0.000001000.00000 67 D21 -0.06466 0.14770 0.000001000.00000 68 D22 -0.08779 0.00546 0.000001000.00000 69 D23 -0.03946 0.05039 0.000001000.00000 70 D24 0.00126 0.10669 0.000001000.00000 71 D25 -0.04881 -0.07349 0.000001000.00000 72 D26 -0.00049 -0.02856 0.000001000.00000 73 D27 0.04024 0.02774 0.000001000.00000 74 D28 -0.00045 -0.13661 0.000001000.00000 75 D29 0.04788 -0.09168 0.000001000.00000 76 D30 0.08860 -0.03538 0.000001000.00000 77 D31 0.06422 0.14736 0.000001000.00000 78 D32 0.06394 0.17022 0.000001000.00000 79 D33 0.05693 0.15745 0.000001000.00000 80 D34 0.05665 0.18031 0.000001000.00000 81 D35 -0.00938 -0.02967 0.000001000.00000 82 D36 -0.00965 -0.00681 0.000001000.00000 83 D37 0.06125 0.14848 0.000001000.00000 84 D38 -0.01251 -0.07846 0.000001000.00000 85 D39 0.05199 0.13193 0.000001000.00000 86 D40 0.06404 0.15606 0.000001000.00000 87 D41 -0.00972 -0.07088 0.000001000.00000 88 D42 0.05477 0.13951 0.000001000.00000 RFO step: Lambda0=3.590476627D-04 Lambda=-2.58184043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04774443 RMS(Int)= 0.00186549 Iteration 2 RMS(Cart)= 0.00167613 RMS(Int)= 0.00082184 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00082183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02785 0.00005 0.00000 0.00259 0.00259 2.03044 R2 2.03151 0.00006 0.00000 0.00094 0.00094 2.03246 R3 2.61571 -0.00011 0.00000 0.01289 0.01286 2.62857 R4 6.02049 -0.00112 0.00000 -0.06331 -0.06336 5.95714 R5 2.03339 -0.00002 0.00000 -0.00039 -0.00039 2.03300 R6 2.62473 0.00161 0.00000 -0.00634 -0.00618 2.61855 R7 2.02887 0.00012 0.00000 0.00282 0.00282 2.03169 R8 2.03231 0.00022 0.00000 0.00095 0.00095 2.03326 R9 5.93802 0.00208 0.00000 0.04896 0.04891 5.98693 R10 2.03232 -0.00016 0.00000 -0.00018 -0.00018 2.03214 R11 2.02899 -0.00005 0.00000 0.00137 0.00137 2.03035 R12 2.61596 -0.00163 0.00000 0.01277 0.01292 2.62888 R13 2.03350 -0.00002 0.00000 -0.00069 -0.00069 2.03280 R14 2.62647 0.00099 0.00000 -0.00790 -0.00793 2.61853 R15 2.02800 0.00021 0.00000 0.00361 0.00361 2.03161 R16 2.03161 0.00032 0.00000 0.00177 0.00177 2.03338 A1 2.00433 -0.00110 0.00000 -0.03460 -0.03760 1.96673 A2 2.08770 -0.00085 0.00000 -0.02103 -0.02501 2.06269 A3 1.65717 0.00144 0.00000 0.08152 0.08288 1.74006 A4 2.08651 0.00136 0.00000 -0.00475 -0.00595 2.08056 A5 2.44273 0.00050 0.00000 -0.00657 -0.00733 2.43540 A6 0.99909 -0.00131 0.00000 0.01998 0.02085 1.01994 A7 2.05810 0.00146 0.00000 0.00298 0.00272 2.06081 A8 2.11139 -0.00181 0.00000 -0.00857 -0.00822 2.10316 A9 2.06069 0.00049 0.00000 0.00188 0.00171 2.06240 A10 2.08318 -0.00051 0.00000 -0.01966 -0.01956 2.06362 A11 2.07377 -0.00108 0.00000 0.00637 0.00596 2.07973 A12 1.00667 0.00249 0.00000 -0.01858 -0.01818 0.98849 A13 1.99212 0.00025 0.00000 -0.01116 -0.01181 1.98032 A14 1.68800 0.00090 0.00000 0.04380 0.04338 1.73137 A15 2.44840 -0.00138 0.00000 -0.00552 -0.00553 2.44288 A16 2.46561 0.00007 0.00000 -0.03220 -0.03262 2.43299 A17 1.65064 0.00117 0.00000 0.08311 0.08430 1.73494 A18 1.00738 -0.00130 0.00000 0.01308 0.01399 1.02137 A19 1.99118 -0.00046 0.00000 -0.02022 -0.02153 1.96965 A20 2.09455 0.00087 0.00000 -0.01130 -0.01205 2.08251 A21 2.08146 -0.00075 0.00000 -0.01583 -0.01881 2.06265 A22 2.06085 0.00152 0.00000 0.00338 0.00349 2.06434 A23 2.11372 -0.00242 0.00000 -0.01837 -0.01858 2.09515 A24 2.05613 0.00095 0.00000 0.01031 0.01032 2.06646 A25 0.99503 0.00311 0.00000 0.00156 0.00205 0.99708 A26 1.69758 0.00064 0.00000 0.02649 0.02635 1.72393 A27 2.42706 -0.00102 0.00000 0.03147 0.03084 2.45790 A28 2.08970 -0.00053 0.00000 -0.02953 -0.03050 2.05919 A29 2.06953 -0.00113 0.00000 0.00500 0.00433 2.07386 A30 2.00147 0.00007 0.00000 -0.02044 -0.02250 1.97897 D1 -2.94152 0.00194 0.00000 0.09942 0.09834 -2.84318 D2 0.55070 0.00137 0.00000 0.11083 0.10980 0.66049 D3 -0.29969 0.00031 0.00000 -0.04457 -0.04403 -0.34372 D4 -3.09066 -0.00026 0.00000 -0.03316 -0.03258 -3.12323 D5 2.02120 0.00020 0.00000 -0.04729 -0.04695 1.97425 D6 -0.76976 -0.00037 0.00000 -0.03588 -0.03550 -0.80526 D7 1.02550 0.00205 0.00000 0.04242 0.04228 1.06778 D8 3.13530 0.00023 0.00000 -0.01188 -0.01250 3.12281 D9 -0.66754 -0.00003 0.00000 0.04880 0.04863 -0.61891 D10 -1.40623 0.00090 0.00000 -0.02952 -0.02959 -1.43581 D11 0.70358 -0.00092 0.00000 -0.08382 -0.08437 0.61922 D12 -3.09926 -0.00117 0.00000 -0.02314 -0.02324 -3.12250 D13 -3.12343 0.00038 0.00000 -0.04705 -0.04619 3.11357 D14 -1.01362 -0.00144 0.00000 -0.10135 -0.10096 -1.11458 D15 1.46673 -0.00170 0.00000 -0.04067 -0.03984 1.42689 D16 -0.58033 -0.00125 0.00000 -0.08660 -0.08651 -0.66684 D17 3.12545 0.00124 0.00000 -0.03619 -0.03640 3.08905 D18 0.79203 0.00211 0.00000 -0.02448 -0.02482 0.76721 D19 2.91240 -0.00201 0.00000 -0.07539 -0.07524 2.83716 D20 0.33499 0.00048 0.00000 -0.02498 -0.02512 0.30986 D21 -1.99843 0.00136 0.00000 -0.01326 -0.01355 -2.01198 D22 -1.39425 0.00052 0.00000 -0.03458 -0.03456 -1.42881 D23 1.03090 0.00194 0.00000 0.03576 0.03533 1.06623 D24 -3.12358 0.00060 0.00000 -0.04522 -0.04471 3.11489 D25 0.71133 -0.00129 0.00000 -0.08304 -0.08322 0.62811 D26 3.13648 0.00013 0.00000 -0.01271 -0.01333 3.12315 D27 -1.01800 -0.00120 0.00000 -0.09368 -0.09337 -1.11138 D28 -3.09645 -0.00119 0.00000 -0.02664 -0.02663 -3.12308 D29 -0.67130 0.00024 0.00000 0.04369 0.04326 -0.62804 D30 1.45740 -0.00110 0.00000 -0.03728 -0.03678 1.42062 D31 2.01253 0.00063 0.00000 -0.03061 -0.03027 1.98226 D32 -0.77923 0.00026 0.00000 -0.01777 -0.01757 -0.79680 D33 -0.33464 0.00107 0.00000 0.00189 0.00213 -0.33251 D34 -3.12640 0.00071 0.00000 0.01473 0.01483 -3.11157 D35 -2.94817 0.00190 0.00000 0.10749 0.10713 -2.84104 D36 0.54326 0.00154 0.00000 0.12033 0.11983 0.66309 D37 0.78677 0.00211 0.00000 -0.02270 -0.02258 0.76419 D38 -0.58561 -0.00141 0.00000 -0.08355 -0.08286 -0.66847 D39 3.09442 0.00176 0.00000 0.01342 0.01310 3.10751 D40 -2.00590 0.00163 0.00000 -0.00857 -0.00854 -2.01444 D41 2.90491 -0.00188 0.00000 -0.06942 -0.06882 2.83609 D42 0.30174 0.00129 0.00000 0.02754 0.02714 0.32888 Item Value Threshold Converged? Maximum Force 0.003109 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.164277 0.001800 NO RMS Displacement 0.047759 0.001200 NO Predicted change in Energy=-1.326837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816758 1.260119 -0.425262 2 1 0 -1.798829 0.826438 -0.469184 3 1 0 -0.721857 2.135456 -1.042954 4 6 0 -0.126516 1.202514 0.781001 5 1 0 0.712938 1.861663 0.915985 6 6 0 -0.212197 0.078920 1.587408 7 1 0 -1.161147 -0.420473 1.664809 8 1 0 0.368853 0.037321 2.492023 9 6 0 0.176756 -0.056511 -1.553857 10 1 0 -0.411194 -0.000891 -2.452535 11 1 0 1.115665 0.459166 -1.636909 12 6 0 0.127080 -1.209880 -0.777615 13 1 0 -0.706075 -1.877426 -0.909493 14 6 0 0.850765 -1.284082 0.401727 15 1 0 1.829333 -0.839333 0.421919 16 1 0 0.773174 -2.173098 1.002926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.075530 1.789583 0.000000 4 C 1.390978 2.121562 2.133453 0.000000 5 H 2.121502 3.049485 2.443572 1.075817 0.000000 6 C 2.410719 2.702916 3.377558 1.385676 2.117748 7 H 2.703958 2.552519 3.749364 2.117939 3.046486 8 H 3.378085 3.753704 4.252985 2.128535 2.435265 9 C 1.998577 2.420547 2.423478 2.669958 3.172854 10 H 2.421665 2.558062 2.578257 3.461933 4.009951 11 H 2.417410 3.161130 2.557190 2.818132 2.940485 12 C 2.667560 2.819724 3.461556 2.883269 3.556105 13 H 3.176621 2.949384 4.015132 3.560855 4.396221 14 C 3.152381 3.497589 4.031561 2.698534 3.190481 15 H 3.482415 4.090528 4.183754 2.850163 2.964088 16 H 4.044080 4.216578 4.998438 3.500493 4.036147 6 7 8 9 10 6 C 0.000000 7 H 1.075123 0.000000 8 H 1.075954 1.798542 0.000000 9 C 3.168149 3.504606 4.051524 0.000000 10 H 4.045628 4.206067 5.005855 1.075361 0.000000 11 H 3.507709 4.105968 4.217079 1.074416 1.791144 12 C 2.714672 2.871955 3.507776 1.391143 2.134655 13 H 3.210252 2.992797 4.048708 2.123753 2.447309 14 C 2.096068 2.527644 2.519460 2.405312 3.374305 15 H 2.523767 3.265454 2.680831 2.692120 3.739710 16 H 2.526689 2.692839 2.695707 3.372357 4.249874 11 12 13 14 15 11 H 0.000000 12 C 2.121650 0.000000 13 H 3.050825 1.075713 0.000000 14 C 2.695389 1.385668 2.120167 0.000000 15 H 2.536571 2.115148 3.046078 1.075083 0.000000 16 H 3.743640 2.124984 2.435764 1.076016 1.797768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910284 -1.246566 -0.238399 2 1 0 0.827397 -1.322420 -1.306971 3 1 0 1.167191 -2.182432 0.225192 4 6 0 1.406469 -0.063751 0.299719 5 1 0 1.752179 -0.076787 1.318392 6 6 0 1.074987 1.158395 -0.262934 7 1 0 1.007050 1.223627 -1.333924 8 1 0 1.430956 2.062288 0.199603 9 6 0 -1.028620 -1.157007 0.237984 10 1 0 -1.368617 -2.065660 -0.225862 11 1 0 -0.949151 -1.238306 1.306369 12 6 0 -1.410451 0.067257 -0.301148 13 1 0 -1.762298 0.089045 -1.317458 14 6 0 -0.952087 1.246957 0.263018 15 1 0 -0.874275 1.297008 1.334113 16 1 0 -1.233925 2.181918 -0.188895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875186 3.9676501 2.4561168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0646857468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993545 -0.002154 0.008812 0.113079 Ang= -13.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617640319 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.000712872 -0.001564333 -0.009264049 2 1 0.000436646 -0.003267887 -0.001362242 3 1 0.000721919 0.001664254 0.001066299 4 6 0.005471283 -0.003756817 0.007806816 5 1 0.000389906 -0.000173959 -0.000209138 6 6 0.000934999 0.012938836 0.001696523 7 1 0.003500196 -0.006771586 -0.004986882 8 1 0.001271124 -0.000427913 -0.000831601 9 6 -0.005294301 0.008665480 -0.001105937 10 1 -0.000299642 -0.002002074 -0.001000788 11 1 -0.000146599 0.002468788 0.002132057 12 6 -0.000213206 -0.004438299 0.008693847 13 1 -0.000310254 0.000207229 0.000277781 14 6 -0.002348960 -0.010992969 -0.010095099 15 1 -0.003317690 0.006470286 0.005623525 16 1 -0.001508293 0.000980965 0.001558886 ------------------------------------------------------------------- Cartesian Forces: Max 0.012938836 RMS 0.004568617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009031959 RMS 0.003113836 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16816 -0.00108 0.00750 0.00909 0.01470 Eigenvalues --- 0.01631 0.01830 0.01947 0.02069 0.02172 Eigenvalues --- 0.02178 0.02410 0.02899 0.03043 0.03447 Eigenvalues --- 0.04130 0.05970 0.06409 0.06623 0.06994 Eigenvalues --- 0.07111 0.07237 0.08049 0.10232 0.12054 Eigenvalues --- 0.14027 0.14133 0.22540 0.36831 0.37980 Eigenvalues --- 0.38307 0.38340 0.38454 0.38612 0.38705 Eigenvalues --- 0.38745 0.38790 0.38793 0.39044 0.40231 Eigenvalues --- 0.45626 0.532301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.28459 0.27014 -0.25401 -0.24650 -0.18751 R6 D18 D32 R3 D34 1 0.17486 0.17040 0.16737 -0.16726 0.16550 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00144 0.00133 -0.01232 -0.16816 2 R2 0.00173 0.00001 0.00312 -0.00108 3 R3 0.03118 -0.16726 0.00002 0.00750 4 R4 -0.65713 -0.01419 0.00122 0.00909 5 R5 0.00000 -0.00105 0.00015 0.01470 6 R6 -0.03353 0.17486 0.00037 0.01631 7 R7 -0.00142 -0.00451 -0.00034 0.01830 8 R8 -0.00172 -0.00021 0.00002 0.01947 9 R9 0.65878 0.01676 -0.00004 0.02069 10 R10 -0.00172 0.00011 -0.00019 0.02172 11 R11 -0.00142 0.00175 -0.00007 0.02178 12 R12 -0.03090 -0.18751 -0.00026 0.02410 13 R13 0.00000 -0.00101 -0.00072 0.02899 14 R14 0.03346 0.15731 0.00257 0.03043 15 R15 0.00144 -0.00507 0.00066 0.03447 16 R16 0.00173 0.00018 0.00245 0.04130 17 A1 -0.01628 -0.00669 -0.00413 0.05970 18 A2 -0.01739 0.01007 0.00064 0.06409 19 A3 0.01190 -0.04347 -0.00001 0.06623 20 A4 -0.00187 0.12824 -0.00094 0.06994 21 A5 -0.01900 0.07874 0.00001 0.07111 22 A6 0.07398 -0.25401 -0.00078 0.07237 23 A7 0.00746 0.05293 -0.00221 0.08049 24 A8 0.00147 -0.02637 -0.01667 0.10232 25 A9 -0.00884 -0.02352 -0.00289 0.12054 26 A10 0.01679 -0.00306 -0.00005 0.14027 27 A11 0.00194 -0.12354 0.00022 0.14133 28 A12 -0.07369 0.27014 0.01535 0.22540 29 A13 0.01549 0.01755 0.00803 0.36831 30 A14 -0.01147 0.01282 -0.00015 0.37980 31 A15 0.01809 -0.07939 -0.00020 0.38307 32 A16 0.01902 0.07737 0.00058 0.38340 33 A17 -0.01187 -0.05199 0.00147 0.38454 34 A18 -0.07356 -0.24650 -0.00008 0.38612 35 A19 0.01651 -0.00427 0.00003 0.38705 36 A20 0.00114 0.12980 0.00000 0.38745 37 A21 0.01734 0.00820 -0.00091 0.38790 38 A22 -0.00742 0.05451 -0.00182 0.38793 39 A23 -0.00136 -0.03283 0.00582 0.39044 40 A24 0.00896 -0.02506 0.00063 0.40231 41 A25 0.07353 0.28459 0.00493 0.45626 42 A26 0.01206 0.01106 0.00094 0.53230 43 A27 -0.01814 -0.09796 0.000001000.00000 44 A28 -0.01659 -0.00218 0.000001000.00000 45 A29 -0.00334 -0.12545 0.000001000.00000 46 A30 -0.01554 0.02360 0.000001000.00000 47 D1 0.00787 -0.06595 0.000001000.00000 48 D2 0.00940 -0.07080 0.000001000.00000 49 D3 -0.05650 0.14786 0.000001000.00000 50 D4 -0.05496 0.14301 0.000001000.00000 51 D5 -0.06422 0.15152 0.000001000.00000 52 D6 -0.06269 0.14667 0.000001000.00000 53 D7 0.03945 0.05849 0.000001000.00000 54 D8 -0.00049 0.00159 0.000001000.00000 55 D9 -0.04952 -0.11291 0.000001000.00000 56 D10 0.08821 0.02318 0.000001000.00000 57 D11 0.04826 -0.03373 0.000001000.00000 58 D12 -0.00077 -0.14823 0.000001000.00000 59 D13 0.00260 0.12801 0.000001000.00000 60 D14 -0.03735 0.07111 0.000001000.00000 61 D15 -0.08638 -0.04339 0.000001000.00000 62 D16 0.01068 -0.02014 0.000001000.00000 63 D17 -0.05374 0.16169 0.000001000.00000 64 D18 -0.06387 0.17040 0.000001000.00000 65 D19 0.00891 -0.04047 0.000001000.00000 66 D20 -0.05551 0.14135 0.000001000.00000 67 D21 -0.06564 0.15006 0.000001000.00000 68 D22 -0.08808 0.02300 0.000001000.00000 69 D23 -0.03971 0.04160 0.000001000.00000 70 D24 -0.00248 0.11485 0.000001000.00000 71 D25 -0.04809 -0.03366 0.000001000.00000 72 D26 0.00028 -0.01506 0.000001000.00000 73 D27 0.03751 0.05819 0.000001000.00000 74 D28 0.00044 -0.11755 0.000001000.00000 75 D29 0.04881 -0.09895 0.000001000.00000 76 D30 0.08604 -0.02570 0.000001000.00000 77 D31 0.06403 0.15219 0.000001000.00000 78 D32 0.06166 0.16737 0.000001000.00000 79 D33 0.05646 0.15032 0.000001000.00000 80 D34 0.05409 0.16550 0.000001000.00000 81 D35 -0.00803 -0.07169 0.000001000.00000 82 D36 -0.01040 -0.05651 0.000001000.00000 83 D37 0.06512 0.15581 0.000001000.00000 84 D38 -0.00921 -0.03888 0.000001000.00000 85 D39 0.05479 0.12376 0.000001000.00000 86 D40 0.06610 0.15473 0.000001000.00000 87 D41 -0.00822 -0.03997 0.000001000.00000 88 D42 0.05577 0.12267 0.000001000.00000 RFO step: Lambda0=8.977666794D-04 Lambda=-6.52706835D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.08867084 RMS(Int)= 0.00414695 Iteration 2 RMS(Cart)= 0.00402760 RMS(Int)= 0.00192126 Iteration 3 RMS(Cart)= 0.00001463 RMS(Int)= 0.00192119 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00192119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00098 0.00000 0.00352 0.00352 2.03396 R2 2.03246 0.00081 0.00000 0.00584 0.00584 2.03830 R3 2.62857 0.00847 0.00000 0.01899 0.01805 2.64662 R4 5.95714 -0.00342 0.00000 -0.13680 -0.13612 5.82101 R5 2.03300 0.00017 0.00000 0.00074 0.00074 2.03374 R6 2.61855 -0.00545 0.00000 0.00533 0.00442 2.62297 R7 2.03169 -0.00030 0.00000 -0.00074 -0.00074 2.03095 R8 2.03326 0.00000 0.00000 0.00207 0.00207 2.03533 R9 5.98693 -0.00448 0.00000 -0.14334 -0.14235 5.84458 R10 2.03214 0.00090 0.00000 0.00557 0.00557 2.03771 R11 2.03035 0.00089 0.00000 0.00257 0.00257 2.03293 R12 2.62888 0.00903 0.00000 0.01759 0.01665 2.64553 R13 2.03280 0.00008 0.00000 0.00071 0.00071 2.03352 R14 2.61853 -0.00458 0.00000 0.00703 0.00613 2.62466 R15 2.03161 -0.00024 0.00000 0.00014 0.00014 2.03175 R16 2.03338 0.00017 0.00000 0.00271 0.00271 2.03609 A1 1.96673 0.00109 0.00000 -0.03837 -0.04722 1.91951 A2 2.06269 0.00160 0.00000 -0.00328 -0.00392 2.05877 A3 1.74006 -0.00312 0.00000 0.04683 0.04388 1.78393 A4 2.08056 -0.00212 0.00000 -0.04322 -0.03989 2.04067 A5 2.43540 0.00206 0.00000 0.08041 0.07576 2.51116 A6 1.01994 0.00093 0.00000 -0.02542 -0.02331 0.99663 A7 2.06081 -0.00248 0.00000 -0.00447 -0.00430 2.05652 A8 2.10316 0.00414 0.00000 -0.00338 -0.00556 2.09761 A9 2.06240 -0.00222 0.00000 -0.00411 -0.00303 2.05937 A10 2.06362 0.00108 0.00000 0.00319 0.00375 2.06737 A11 2.07973 0.00239 0.00000 -0.00879 -0.00929 2.07043 A12 0.98849 -0.00444 0.00000 0.05971 0.05868 1.04718 A13 1.98032 0.00050 0.00000 0.00383 0.00374 1.98405 A14 1.73137 -0.00403 0.00000 -0.05969 -0.06109 1.67028 A15 2.44288 0.00299 0.00000 0.02894 0.03000 2.47287 A16 2.43299 0.00202 0.00000 0.04388 0.03981 2.47280 A17 1.73494 -0.00266 0.00000 0.06395 0.06240 1.79735 A18 1.02137 0.00056 0.00000 -0.02065 -0.01941 1.00196 A19 1.96965 0.00078 0.00000 -0.03100 -0.03714 1.93252 A20 2.08251 -0.00182 0.00000 -0.04393 -0.04295 2.03956 A21 2.06265 0.00153 0.00000 0.00240 0.00203 2.06468 A22 2.06434 -0.00296 0.00000 -0.00725 -0.00736 2.05697 A23 2.09515 0.00510 0.00000 -0.00158 -0.00314 2.09201 A24 2.06646 -0.00257 0.00000 -0.00241 -0.00141 2.06504 A25 0.99708 -0.00512 0.00000 0.06236 0.06052 1.05759 A26 1.72393 -0.00362 0.00000 -0.08804 -0.08903 1.63490 A27 2.45790 0.00261 0.00000 0.06980 0.07173 2.52962 A28 2.05919 0.00110 0.00000 -0.00271 -0.00158 2.05762 A29 2.07386 0.00309 0.00000 -0.00797 -0.01062 2.06324 A30 1.97897 0.00035 0.00000 -0.00012 0.00077 1.97974 D1 -2.84318 -0.00223 0.00000 0.11852 0.11565 -2.72754 D2 0.66049 -0.00004 0.00000 0.15606 0.15357 0.81406 D3 -0.34372 -0.00090 0.00000 -0.03469 -0.03286 -0.37659 D4 -3.12323 0.00129 0.00000 0.00285 0.00506 -3.11817 D5 1.97425 0.00240 0.00000 0.06985 0.06876 2.04301 D6 -0.80526 0.00459 0.00000 0.10739 0.10669 -0.69857 D7 1.06778 -0.00288 0.00000 0.00887 0.01207 1.07984 D8 3.12281 0.00164 0.00000 0.05243 0.05365 -3.10673 D9 -0.61891 -0.00076 0.00000 -0.01480 -0.01422 -0.63313 D10 -1.43581 -0.00250 0.00000 -0.15141 -0.15162 -1.58744 D11 0.61922 0.00202 0.00000 -0.10785 -0.11004 0.50917 D12 -3.12250 -0.00037 0.00000 -0.17509 -0.17791 2.98278 D13 3.11357 0.00077 0.00000 -0.02008 -0.01700 3.09657 D14 -1.11458 0.00529 0.00000 0.02348 0.02458 -1.09000 D15 1.42689 0.00290 0.00000 -0.04376 -0.04328 1.38360 D16 -0.66684 0.00291 0.00000 -0.05010 -0.05093 -0.71778 D17 3.08905 -0.00412 0.00000 -0.04838 -0.04914 3.03991 D18 0.76721 -0.00616 0.00000 -0.09551 -0.09764 0.66957 D19 2.83716 0.00515 0.00000 -0.01246 -0.01269 2.82446 D20 0.30986 -0.00188 0.00000 -0.01074 -0.01090 0.29897 D21 -2.01198 -0.00392 0.00000 -0.05787 -0.05939 -2.07137 D22 -1.42881 -0.00281 0.00000 -0.14366 -0.14365 -1.57246 D23 1.06623 -0.00299 0.00000 0.00025 0.00250 1.06873 D24 3.11489 0.00034 0.00000 -0.03283 -0.03083 3.08406 D25 0.62811 0.00189 0.00000 -0.11030 -0.11168 0.51643 D26 3.12315 0.00170 0.00000 0.03361 0.03448 -3.12556 D27 -1.11138 0.00504 0.00000 0.00053 0.00114 -1.11023 D28 -3.12308 -0.00022 0.00000 -0.18108 -0.18253 2.97758 D29 -0.62804 -0.00040 0.00000 -0.03717 -0.03637 -0.66442 D30 1.42062 0.00294 0.00000 -0.07025 -0.06970 1.35092 D31 1.98226 0.00207 0.00000 0.07922 0.07796 2.06022 D32 -0.79680 0.00395 0.00000 0.11398 0.11267 -0.68413 D33 -0.33251 -0.00102 0.00000 0.01730 0.01806 -0.31445 D34 -3.11157 0.00086 0.00000 0.05206 0.05278 -3.05880 D35 -2.84104 -0.00213 0.00000 0.14950 0.14743 -2.69360 D36 0.66309 -0.00025 0.00000 0.18426 0.18215 0.84523 D37 0.76419 -0.00571 0.00000 -0.10325 -0.10527 0.65892 D38 -0.66847 0.00316 0.00000 -0.02584 -0.02662 -0.69509 D39 3.10751 -0.00443 0.00000 -0.00803 -0.00851 3.09901 D40 -2.01444 -0.00376 0.00000 -0.06746 -0.06918 -2.08362 D41 2.83609 0.00512 0.00000 0.00995 0.00947 2.84556 D42 0.32888 -0.00247 0.00000 0.02777 0.02759 0.35647 Item Value Threshold Converged? Maximum Force 0.009032 0.000450 NO RMS Force 0.003114 0.000300 NO Maximum Displacement 0.260461 0.001800 NO RMS Displacement 0.088644 0.001200 NO Predicted change in Energy=-3.852184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756141 1.288906 -0.444536 2 1 0 -1.765091 0.921265 -0.517617 3 1 0 -0.665117 2.223565 -0.975149 4 6 0 -0.112718 1.198821 0.796181 5 1 0 0.697255 1.879666 0.992710 6 6 0 -0.162276 0.017902 1.523895 7 1 0 -1.091281 -0.521076 1.562599 8 1 0 0.418615 -0.055945 2.427860 9 6 0 0.117793 -0.073396 -1.554863 10 1 0 -0.471388 -0.108698 -2.457289 11 1 0 1.049183 0.436343 -1.727998 12 6 0 0.130066 -1.227125 -0.762003 13 1 0 -0.649235 -1.952636 -0.917868 14 6 0 0.786893 -1.218329 0.461752 15 1 0 1.727626 -0.701503 0.523974 16 1 0 0.745807 -2.107855 1.068344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076328 0.000000 3 H 1.078621 1.765011 0.000000 4 C 1.400530 2.129187 2.119635 0.000000 5 H 2.127682 3.043479 2.418014 1.076211 0.000000 6 C 2.417198 2.748245 3.370907 1.388018 2.118281 7 H 2.723406 2.619478 3.762290 2.122033 3.047490 8 H 3.382208 3.794647 4.236875 2.125825 2.425672 9 C 1.962767 2.368646 2.495004 2.683110 3.261956 10 H 2.466892 2.548885 2.770147 3.524672 4.149917 11 H 2.373465 3.101662 2.588391 2.881469 3.099884 12 C 2.686366 2.875226 3.547536 2.893458 3.612876 13 H 3.277662 3.108800 4.176624 3.627326 4.488862 14 C 3.080348 3.471261 4.002456 2.600723 3.144444 15 H 3.326986 3.989656 4.065539 2.659359 2.818476 16 H 4.010317 4.242104 4.992772 3.427134 3.988534 6 7 8 9 10 6 C 0.000000 7 H 1.074730 0.000000 8 H 1.077051 1.801335 0.000000 9 C 3.092819 3.373551 3.994106 0.000000 10 H 3.995172 4.088254 4.965840 1.078310 0.000000 11 H 3.495359 4.040577 4.232153 1.075778 1.772307 12 C 2.619330 2.719186 3.410300 1.399953 2.118165 13 H 3.175272 2.897841 3.991444 2.127355 2.408642 14 C 1.886091 2.285949 2.313514 2.413567 3.366802 15 H 2.255906 3.009573 2.398966 2.703265 3.751667 16 H 2.356053 2.477306 2.483077 3.378556 4.231818 11 12 13 14 15 11 H 0.000000 12 C 2.131912 0.000000 13 H 3.041079 1.076090 0.000000 14 C 2.757126 1.388912 2.122504 0.000000 15 H 2.612729 2.117123 3.048558 1.075155 0.000000 16 H 3.792692 2.122497 2.432134 1.077450 1.799482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887409 -1.265130 -0.221079 2 1 0 0.789742 -1.402041 -1.284187 3 1 0 1.261094 -2.168787 0.234099 4 6 0 1.422582 -0.055317 0.238734 5 1 0 1.879125 -0.046038 1.213265 6 6 0 0.970276 1.149920 -0.280318 7 1 0 0.791079 1.216886 -1.337886 8 1 0 1.328632 2.066840 0.156578 9 6 0 -1.021674 -1.161864 0.222986 10 1 0 -1.460682 -2.020476 -0.259518 11 1 0 -0.946540 -1.318755 1.284606 12 6 0 -1.427801 0.097288 -0.234689 13 1 0 -1.900857 0.153004 -1.199616 14 6 0 -0.830292 1.243576 0.273328 15 1 0 -0.609736 1.271855 1.325238 16 1 0 -1.134855 2.196678 -0.126344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6274498 4.1684176 2.5047065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2709082659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.001162 -0.019937 0.003144 Ang= -2.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724651. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614070789 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0014 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 -0.012065055 0.007981156 0.009859814 2 1 0.001729890 -0.006319506 -0.000581036 3 1 0.005884804 -0.002929035 -0.004045985 4 6 0.003631040 0.004327348 -0.011089394 5 1 0.000896845 -0.000793529 -0.000781050 6 6 -0.008046027 -0.004799772 0.008793818 7 1 -0.001105315 0.001459463 0.002424597 8 1 -0.003388005 0.002695295 0.002333993 9 6 0.008573966 -0.006512733 -0.008984750 10 1 -0.003269593 0.002060810 0.001891138 11 1 -0.000267615 0.003490123 0.005543106 12 6 -0.010004389 0.007611832 -0.004584220 13 1 -0.000899830 0.000721897 0.001382135 14 6 0.014803201 -0.004797163 -0.000433053 15 1 0.002615816 -0.004317335 -0.001551107 16 1 0.000910269 0.000121151 -0.000178006 ------------------------------------------------------------------- Cartesian Forces: Max 0.014803201 RMS 0.005545856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009442432 RMS 0.003753594 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16406 0.00241 0.00755 0.01450 0.01516 Eigenvalues --- 0.01723 0.01865 0.02013 0.02071 0.02150 Eigenvalues --- 0.02259 0.02413 0.02872 0.03298 0.03536 Eigenvalues --- 0.04201 0.06083 0.06382 0.06702 0.07016 Eigenvalues --- 0.07083 0.07202 0.08598 0.10986 0.11844 Eigenvalues --- 0.13908 0.14126 0.23117 0.37569 0.37954 Eigenvalues --- 0.38305 0.38343 0.38557 0.38609 0.38705 Eigenvalues --- 0.38747 0.38778 0.38789 0.39572 0.40073 Eigenvalues --- 0.45565 0.531621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.28502 0.27148 -0.24220 -0.23804 -0.18645 D18 R6 D17 D37 R3 1 0.18203 0.18180 0.17275 0.16623 -0.16531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00144 0.00100 -0.01419 -0.16406 2 R2 0.00173 -0.00059 0.00265 0.00241 3 R3 0.03242 -0.16531 0.00046 0.00755 4 R4 -0.66040 -0.00242 -0.00072 0.01450 5 R5 0.00000 -0.00117 -0.00348 0.01516 6 R6 -0.03240 0.18180 -0.00412 0.01723 7 R7 -0.00143 -0.00425 0.00217 0.01865 8 R8 -0.00173 -0.00053 0.00277 0.02013 9 R9 0.66181 0.03260 0.00277 0.02071 10 R10 -0.00173 -0.00039 0.00026 0.02150 11 R11 -0.00143 0.00154 0.00530 0.02259 12 R12 -0.03109 -0.18645 0.00160 0.02413 13 R13 0.00000 -0.00112 -0.00214 0.02872 14 R14 0.03237 0.16516 -0.00490 0.03298 15 R15 0.00144 -0.00499 -0.00629 0.03536 16 R16 0.00173 -0.00030 0.00448 0.04201 17 A1 -0.01537 0.00987 0.00257 0.06083 18 A2 -0.02096 0.02311 0.00003 0.06382 19 A3 0.01051 -0.05037 0.00465 0.06702 20 A4 -0.00855 0.14635 0.00203 0.07016 21 A5 -0.01058 0.04959 -0.00085 0.07083 22 A6 0.07217 -0.24220 -0.00001 0.07202 23 A7 0.01112 0.05013 0.01363 0.08598 24 A8 0.00189 -0.02016 -0.00802 0.10986 25 A9 -0.01275 -0.02352 -0.00037 0.11844 26 A10 0.01546 -0.00125 -0.00012 0.13908 27 A11 0.00338 -0.12610 -0.00493 0.14126 28 A12 -0.07402 0.27148 -0.01314 0.23117 29 A13 0.01635 0.01438 0.01136 0.37569 30 A14 -0.00613 0.01339 0.00058 0.37954 31 A15 0.01419 -0.08057 -0.00011 0.38305 32 A16 0.01109 0.05426 -0.00091 0.38343 33 A17 -0.01034 -0.05831 0.00562 0.38557 34 A18 -0.07235 -0.23804 0.00004 0.38609 35 A19 0.01599 0.00986 -0.00015 0.38705 36 A20 0.00503 0.14229 0.00138 0.38747 37 A21 0.02198 0.02440 0.00036 0.38778 38 A22 -0.01154 0.04937 -0.00012 0.38789 39 A23 -0.00078 -0.02357 0.01394 0.39572 40 A24 0.01247 -0.02623 -0.00467 0.40073 41 A25 0.07180 0.28502 0.00151 0.45565 42 A26 0.00684 0.01358 0.00035 0.53162 43 A27 -0.01321 -0.10229 0.000001000.00000 44 A28 -0.01442 0.00568 0.000001000.00000 45 A29 -0.00686 -0.13647 0.000001000.00000 46 A30 -0.01623 0.02121 0.000001000.00000 47 D1 0.00948 -0.07988 0.000001000.00000 48 D2 0.01165 -0.09251 0.000001000.00000 49 D3 -0.05300 0.14815 0.000001000.00000 50 D4 -0.05082 0.13551 0.000001000.00000 51 D5 -0.05972 0.14020 0.000001000.00000 52 D6 -0.05755 0.12756 0.000001000.00000 53 D7 0.03757 0.06685 0.000001000.00000 54 D8 -0.00174 -0.00688 0.000001000.00000 55 D9 -0.05260 -0.11504 0.000001000.00000 56 D10 0.08974 0.04811 0.000001000.00000 57 D11 0.05044 -0.02561 0.000001000.00000 58 D12 -0.00043 -0.13378 0.000001000.00000 59 D13 0.00111 0.14212 0.000001000.00000 60 D14 -0.03820 0.06839 0.000001000.00000 61 D15 -0.08907 -0.03978 0.000001000.00000 62 D16 0.01343 -0.01532 0.000001000.00000 63 D17 -0.05238 0.17275 0.000001000.00000 64 D18 -0.05408 0.18203 0.000001000.00000 65 D19 0.01025 -0.04449 0.000001000.00000 66 D20 -0.05556 0.14359 0.000001000.00000 67 D21 -0.05726 0.15286 0.000001000.00000 68 D22 -0.08729 0.04436 0.000001000.00000 69 D23 -0.03634 0.04946 0.000001000.00000 70 D24 -0.00047 0.12505 0.000001000.00000 71 D25 -0.04955 -0.02341 0.000001000.00000 72 D26 0.00141 -0.01831 0.000001000.00000 73 D27 0.03727 0.05728 0.000001000.00000 74 D28 0.00039 -0.09964 0.000001000.00000 75 D29 0.05134 -0.09455 0.000001000.00000 76 D30 0.08720 -0.01896 0.000001000.00000 77 D31 0.05908 0.13620 0.000001000.00000 78 D32 0.05588 0.14303 0.000001000.00000 79 D33 0.05269 0.14382 0.000001000.00000 80 D34 0.04949 0.15065 0.000001000.00000 81 D35 -0.00997 -0.09120 0.000001000.00000 82 D36 -0.01317 -0.08437 0.000001000.00000 83 D37 0.05522 0.16623 0.000001000.00000 84 D38 -0.01169 -0.03772 0.000001000.00000 85 D39 0.05333 0.12695 0.000001000.00000 86 D40 0.05740 0.15614 0.000001000.00000 87 D41 -0.00950 -0.04781 0.000001000.00000 88 D42 0.05551 0.11686 0.000001000.00000 RFO step: Lambda0=1.217842445D-03 Lambda=-9.99263000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04646706 RMS(Int)= 0.00231396 Iteration 2 RMS(Cart)= 0.00207152 RMS(Int)= 0.00119202 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00119202 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 0.00058 0.00000 -0.00263 -0.00263 2.03134 R2 2.03830 -0.00005 0.00000 -0.00315 -0.00315 2.03514 R3 2.64662 -0.00427 0.00000 -0.01891 -0.01953 2.62709 R4 5.82101 0.00437 0.00000 0.08811 0.08860 5.90962 R5 2.03374 0.00003 0.00000 -0.00058 -0.00058 2.03316 R6 2.62297 0.00525 0.00000 0.01045 0.00986 2.63284 R7 2.03095 0.00031 0.00000 -0.00007 -0.00007 2.03087 R8 2.03533 -0.00005 0.00000 -0.00158 -0.00158 2.03375 R9 5.84458 0.00537 0.00000 0.10016 0.10073 5.94531 R10 2.03771 0.00014 0.00000 -0.00260 -0.00260 2.03511 R11 2.03293 0.00053 0.00000 -0.00180 -0.00180 2.03112 R12 2.64553 -0.00278 0.00000 -0.01830 -0.01890 2.62663 R13 2.03352 -0.00004 0.00000 -0.00043 -0.00043 2.03309 R14 2.62466 0.00513 0.00000 0.00674 0.00613 2.63080 R15 2.03175 0.00012 0.00000 -0.00071 -0.00071 2.03104 R16 2.03609 -0.00023 0.00000 -0.00232 -0.00232 2.03376 A1 1.91951 0.00629 0.00000 0.06842 0.06205 1.98156 A2 2.05877 -0.00050 0.00000 0.01601 0.01439 2.07316 A3 1.78393 -0.00077 0.00000 -0.05935 -0.06102 1.72292 A4 2.04067 -0.00620 0.00000 0.01962 0.01984 2.06050 A5 2.51116 -0.00772 0.00000 -0.05456 -0.05642 2.45474 A6 0.99663 0.00859 0.00000 0.00477 0.00586 1.00250 A7 2.05652 0.00133 0.00000 0.00818 0.00814 2.06466 A8 2.09761 -0.00372 0.00000 0.00237 0.00122 2.09883 A9 2.05937 0.00319 0.00000 0.00389 0.00417 2.06354 A10 2.06737 -0.00096 0.00000 0.00041 0.00020 2.06757 A11 2.07043 0.00482 0.00000 0.00669 0.00709 2.07752 A12 1.04718 -0.00770 0.00000 -0.02520 -0.02547 1.02171 A13 1.98405 -0.00353 0.00000 -0.00314 -0.00328 1.98077 A14 1.67028 0.00310 0.00000 0.01145 0.01101 1.68129 A15 2.47287 0.00316 0.00000 0.00214 0.00262 2.47550 A16 2.47280 -0.00675 0.00000 -0.03196 -0.03345 2.43936 A17 1.79735 -0.00013 0.00000 -0.06433 -0.06496 1.73239 A18 1.00196 0.00750 0.00000 -0.00424 -0.00342 0.99854 A19 1.93252 0.00483 0.00000 0.05357 0.04858 1.98109 A20 2.03956 -0.00536 0.00000 0.02400 0.02324 2.06280 A21 2.06468 0.00005 0.00000 0.01726 0.01524 2.07993 A22 2.05697 0.00069 0.00000 0.00467 0.00483 2.06181 A23 2.09201 -0.00236 0.00000 0.00984 0.00848 2.10048 A24 2.06504 0.00266 0.00000 -0.00184 -0.00134 2.06370 A25 1.05759 -0.00841 0.00000 -0.03064 -0.03113 1.02647 A26 1.63490 0.00492 0.00000 0.04774 0.04743 1.68233 A27 2.52962 0.00049 0.00000 -0.05637 -0.05531 2.47432 A28 2.05762 -0.00108 0.00000 0.00843 0.00842 2.06604 A29 2.06324 0.00580 0.00000 0.01655 0.01575 2.07900 A30 1.97974 -0.00356 0.00000 -0.00107 -0.00115 1.97859 D1 -2.72754 -0.00128 0.00000 -0.10243 -0.10429 -2.83182 D2 0.81406 -0.00423 0.00000 -0.14289 -0.14447 0.66959 D3 -0.37659 0.00092 0.00000 0.05679 0.05817 -0.31842 D4 -3.11817 -0.00203 0.00000 0.01634 0.01798 -3.10019 D5 2.04301 -0.00549 0.00000 -0.01594 -0.01625 2.02676 D6 -0.69857 -0.00844 0.00000 -0.05639 -0.05644 -0.75501 D7 1.07984 -0.00097 0.00000 -0.03276 -0.03120 1.04864 D8 -3.10673 -0.00314 0.00000 -0.04443 -0.04354 3.13292 D9 -0.63313 0.00031 0.00000 -0.04115 -0.04040 -0.67353 D10 -1.58744 0.00345 0.00000 0.09742 0.09682 -1.49062 D11 0.50917 0.00128 0.00000 0.08575 0.08448 0.59366 D12 2.98278 0.00473 0.00000 0.08903 0.08762 3.07040 D13 3.09657 -0.00169 0.00000 0.02242 0.02360 3.12017 D14 -1.09000 -0.00386 0.00000 0.01076 0.01126 -1.07874 D15 1.38360 -0.00041 0.00000 0.01403 0.01440 1.39800 D16 -0.71778 0.00160 0.00000 0.07357 0.07313 -0.64465 D17 3.03991 0.00226 0.00000 0.06787 0.06735 3.10726 D18 0.66957 0.00130 0.00000 0.07192 0.07085 0.74043 D19 2.82446 -0.00094 0.00000 0.03209 0.03207 2.85654 D20 0.29897 -0.00028 0.00000 0.02639 0.02629 0.32526 D21 -2.07137 -0.00123 0.00000 0.03044 0.02980 -2.04157 D22 -1.57246 0.00244 0.00000 0.08579 0.08514 -1.48733 D23 1.06873 -0.00126 0.00000 -0.02745 -0.02674 1.04199 D24 3.08406 -0.00148 0.00000 0.03176 0.03216 3.11622 D25 0.51643 0.00108 0.00000 0.08471 0.08403 0.60047 D26 -3.12556 -0.00262 0.00000 -0.02853 -0.02784 3.12978 D27 -1.11023 -0.00284 0.00000 0.03068 0.03106 -1.07917 D28 2.97758 0.00479 0.00000 0.10545 0.10477 3.08235 D29 -0.66442 0.00110 0.00000 -0.00780 -0.00710 -0.67152 D30 1.35092 0.00087 0.00000 0.05141 0.05180 1.40271 D31 2.06022 -0.00610 0.00000 -0.03159 -0.03202 2.02820 D32 -0.68413 -0.00944 0.00000 -0.06584 -0.06629 -0.75042 D33 -0.31445 -0.00069 0.00000 0.01618 0.01721 -0.29724 D34 -3.05880 -0.00404 0.00000 -0.01807 -0.01706 -3.07586 D35 -2.69360 -0.00207 0.00000 -0.12999 -0.13145 -2.82505 D36 0.84523 -0.00541 0.00000 -0.16424 -0.16572 0.67951 D37 0.65892 0.00250 0.00000 0.08353 0.08295 0.74187 D38 -0.69509 0.00082 0.00000 0.04644 0.04622 -0.64887 D39 3.09901 0.00030 0.00000 0.00919 0.00868 3.10769 D40 -2.08362 -0.00042 0.00000 0.04765 0.04726 -2.03637 D41 2.84556 -0.00210 0.00000 0.01056 0.01052 2.85608 D42 0.35647 -0.00261 0.00000 -0.02669 -0.02702 0.32945 Item Value Threshold Converged? Maximum Force 0.009442 0.000450 NO RMS Force 0.003754 0.000300 NO Maximum Displacement 0.151296 0.001800 NO RMS Displacement 0.046960 0.001200 NO Predicted change in Energy=-5.477636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798196 1.285309 -0.421790 2 1 0 -1.774623 0.841203 -0.491449 3 1 0 -0.691157 2.182716 -1.007476 4 6 0 -0.111089 1.205649 0.784108 5 1 0 0.711788 1.879206 0.947690 6 6 0 -0.177308 0.046688 1.554520 7 1 0 -1.108117 -0.488959 1.594978 8 1 0 0.387829 -0.005644 2.468918 9 6 0 0.158199 -0.076401 -1.571240 10 1 0 -0.443895 -0.060167 -2.463993 11 1 0 1.082199 0.464176 -1.667401 12 6 0 0.118536 -1.213670 -0.773109 13 1 0 -0.696347 -1.902365 -0.911487 14 6 0 0.817260 -1.253143 0.430356 15 1 0 1.777537 -0.772923 0.479447 16 1 0 0.747374 -2.131771 1.047918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074938 0.000000 3 H 1.076952 1.799956 0.000000 4 C 1.390198 2.127725 2.121536 0.000000 5 H 2.123262 3.054639 2.425500 1.075903 0.000000 6 C 2.413604 2.714528 3.374979 1.393237 2.125290 7 H 2.703966 2.562565 3.752928 2.126798 3.056018 8 H 3.380740 3.762595 4.247169 2.134182 2.443715 9 C 2.022420 2.396612 2.478476 2.695149 3.236645 10 H 2.471119 2.544451 2.685721 3.501886 4.091009 11 H 2.400353 3.112305 2.556105 2.825529 2.996368 12 C 2.684906 2.808182 3.499424 2.886305 3.588730 13 H 3.226677 2.977629 4.086211 3.588498 4.442935 14 C 3.127234 3.457436 4.018434 2.651910 3.176535 15 H 3.418033 4.020682 4.128098 2.752176 2.896353 16 H 4.028060 4.191502 4.990873 3.456143 4.012387 6 7 8 9 10 6 C 0.000000 7 H 1.074692 0.000000 8 H 1.076216 1.798672 0.000000 9 C 3.146123 3.434923 4.047296 0.000000 10 H 4.028763 4.135250 5.002833 1.076935 0.000000 11 H 3.484455 4.043398 4.220428 1.074824 1.799571 12 C 2.663434 2.763642 3.470242 1.389952 2.122731 13 H 3.185813 2.906826 4.024938 2.121242 2.422333 14 C 1.985565 2.376425 2.428250 2.413601 3.375050 15 H 2.376755 3.106774 2.545191 2.704203 3.755878 16 H 2.420199 2.537903 2.582427 3.381074 4.247844 11 12 13 14 15 11 H 0.000000 12 C 2.131565 0.000000 13 H 3.055347 1.075864 0.000000 14 C 2.723961 1.392157 2.124392 0.000000 15 H 2.573493 2.124956 3.054577 1.074781 0.000000 16 H 3.771472 2.134124 2.444632 1.076222 1.797460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869668 -1.286533 -0.242199 2 1 0 0.727592 -1.367940 -1.304593 3 1 0 1.136069 -2.217749 0.228643 4 6 0 1.412222 -0.114725 0.272730 5 1 0 1.819133 -0.135640 1.268497 6 6 0 1.060109 1.119390 -0.269566 7 1 0 0.909432 1.188024 -1.331426 8 1 0 1.467090 2.016019 0.164790 9 6 0 -1.087233 -1.122481 0.241339 10 1 0 -1.498460 -1.992506 -0.242125 11 1 0 -0.966559 -1.238794 1.303015 12 6 0 -1.412050 0.128274 -0.270590 13 1 0 -1.816064 0.179519 -1.266397 14 6 0 -0.844115 1.278674 0.269902 15 1 0 -0.684609 1.319043 1.332014 16 1 0 -1.085234 2.234434 -0.162115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942480 4.0467847 2.4740353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8430643794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.000541 0.008895 0.016648 Ang= 2.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619076601 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -0.001990266 0.004910577 0.005209868 2 1 0.001147814 -0.001348665 -0.000790128 3 1 0.000314451 -0.001406676 -0.001536041 4 6 -0.000511869 -0.000486217 -0.003429678 5 1 0.000248720 -0.000420539 -0.000300526 6 6 0.000415888 -0.001620230 -0.000771303 7 1 0.000054750 -0.000123973 0.000045225 8 1 -0.000030273 0.000677003 0.000155260 9 6 0.001799505 -0.004879345 -0.002071614 10 1 -0.000032856 0.001179025 0.000447439 11 1 -0.000820924 0.000943574 0.001837853 12 6 -0.001864136 0.002923709 -0.001435203 13 1 -0.000371669 0.000370683 0.000542757 14 6 0.001613227 0.000004997 0.002750453 15 1 -0.000023468 0.000108886 0.000289564 16 1 0.000051106 -0.000832808 -0.000943927 ------------------------------------------------------------------- Cartesian Forces: Max 0.005209868 RMS 0.001733718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002488273 RMS 0.000711741 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17758 0.00512 0.00795 0.01486 0.01572 Eigenvalues --- 0.01827 0.01869 0.02029 0.02106 0.02163 Eigenvalues --- 0.02318 0.02535 0.02998 0.03336 0.03724 Eigenvalues --- 0.04280 0.06067 0.06403 0.06672 0.07022 Eigenvalues --- 0.07100 0.07208 0.09435 0.11098 0.12013 Eigenvalues --- 0.14027 0.14218 0.23882 0.37602 0.37973 Eigenvalues --- 0.38307 0.38347 0.38574 0.38611 0.38705 Eigenvalues --- 0.38756 0.38790 0.38795 0.39625 0.40200 Eigenvalues --- 0.45647 0.532091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.27314 0.26135 -0.24098 -0.23842 -0.19084 D17 D18 R6 R3 D37 1 0.18340 0.18257 0.18236 -0.17293 0.17256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00144 -0.00050 0.00460 -0.17758 2 R2 0.00173 -0.00136 0.00072 0.00512 3 R3 0.03243 -0.17293 0.00057 0.00795 4 R4 -0.65823 -0.00050 0.00088 0.01486 5 R5 0.00000 -0.00151 -0.00063 0.01572 6 R6 -0.03252 0.18236 0.00041 0.01827 7 R7 -0.00142 -0.00398 0.00087 0.01869 8 R8 -0.00172 -0.00041 -0.00090 0.02029 9 R9 0.66041 0.03643 0.00053 0.02106 10 R10 -0.00172 -0.00116 -0.00105 0.02163 11 R11 -0.00142 0.00013 0.00128 0.02318 12 R12 -0.03223 -0.19084 -0.00014 0.02535 13 R13 0.00000 -0.00119 0.00020 0.02998 14 R14 0.03248 0.16636 -0.00075 0.03336 15 R15 0.00144 -0.00457 -0.00096 0.03724 16 R16 0.00173 -0.00023 -0.00150 0.04280 17 A1 -0.01557 0.01252 -0.00058 0.06067 18 A2 -0.01606 0.00798 -0.00003 0.06403 19 A3 0.00969 -0.05122 0.00099 0.06672 20 A4 -0.00339 0.12902 0.00029 0.07022 21 A5 -0.01563 0.04601 -0.00001 0.07100 22 A6 0.07320 -0.24098 -0.00067 0.07208 23 A7 0.00891 0.05326 -0.00067 0.09435 24 A8 0.00027 -0.02235 0.00055 0.11098 25 A9 -0.00907 -0.02255 0.00021 0.12013 26 A10 0.01481 0.00173 0.00003 0.14027 27 A11 0.00353 -0.12326 -0.00032 0.14218 28 A12 -0.07287 0.26135 0.00186 0.23882 29 A13 0.01593 0.01317 0.00112 0.37602 30 A14 -0.00878 0.00757 0.00002 0.37973 31 A15 0.01635 -0.06849 0.00006 0.38307 32 A16 0.01556 0.04963 0.00018 0.38347 33 A17 -0.00925 -0.05707 -0.00010 0.38574 34 A18 -0.07309 -0.23842 0.00002 0.38611 35 A19 0.01566 0.01151 0.00001 0.38705 36 A20 0.00183 0.12827 -0.00031 0.38756 37 A21 0.01657 0.00844 -0.00001 0.38790 38 A22 -0.00891 0.05283 -0.00042 0.38795 39 A23 -0.00024 -0.02518 0.00202 0.39625 40 A24 0.00934 -0.02560 -0.00025 0.40200 41 A25 0.07348 0.27314 -0.00008 0.45647 42 A26 0.00892 0.01635 0.00095 0.53209 43 A27 -0.01694 -0.10555 0.000001000.00000 44 A28 -0.01485 0.00449 0.000001000.00000 45 A29 -0.00379 -0.11702 0.000001000.00000 46 A30 -0.01592 0.01772 0.000001000.00000 47 D1 0.00897 -0.08769 0.000001000.00000 48 D2 0.01048 -0.10909 0.000001000.00000 49 D3 -0.05481 0.16612 0.000001000.00000 50 D4 -0.05330 0.14472 0.000001000.00000 51 D5 -0.06333 0.14386 0.000001000.00000 52 D6 -0.06182 0.12246 0.000001000.00000 53 D7 0.03863 0.04400 0.000001000.00000 54 D8 -0.00029 -0.01911 0.000001000.00000 55 D9 -0.04970 -0.13035 0.000001000.00000 56 D10 0.08777 0.03930 0.000001000.00000 57 D11 0.04885 -0.02381 0.000001000.00000 58 D12 -0.00056 -0.13505 0.000001000.00000 59 D13 0.00034 0.12866 0.000001000.00000 60 D14 -0.03858 0.06555 0.000001000.00000 61 D15 -0.08799 -0.04569 0.000001000.00000 62 D16 0.01155 -0.00059 0.000001000.00000 63 D17 -0.05358 0.18340 0.000001000.00000 64 D18 -0.05959 0.18257 0.000001000.00000 65 D19 0.00943 -0.03730 0.000001000.00000 66 D20 -0.05570 0.14668 0.000001000.00000 67 D21 -0.06171 0.14585 0.000001000.00000 68 D22 -0.08752 0.03495 0.000001000.00000 69 D23 -0.03888 0.03073 0.000001000.00000 70 D24 -0.00068 0.11793 0.000001000.00000 71 D25 -0.04818 -0.02540 0.000001000.00000 72 D26 0.00046 -0.02962 0.000001000.00000 73 D27 0.03866 0.05758 0.000001000.00000 74 D28 0.00095 -0.10128 0.000001000.00000 75 D29 0.04958 -0.10550 0.000001000.00000 76 D30 0.08779 -0.01830 0.000001000.00000 77 D31 0.06288 0.13894 0.000001000.00000 78 D32 0.06039 0.13766 0.000001000.00000 79 D33 0.05445 0.15932 0.000001000.00000 80 D34 0.05196 0.15804 0.000001000.00000 81 D35 -0.00966 -0.10092 0.000001000.00000 82 D36 -0.01214 -0.10220 0.000001000.00000 83 D37 0.06071 0.17256 0.000001000.00000 84 D38 -0.01030 -0.02623 0.000001000.00000 85 D39 0.05491 0.13115 0.000001000.00000 86 D40 0.06194 0.15531 0.000001000.00000 87 D41 -0.00907 -0.04348 0.000001000.00000 88 D42 0.05614 0.11390 0.000001000.00000 RFO step: Lambda0=1.192703236D-04 Lambda=-5.82755186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02537612 RMS(Int)= 0.00028801 Iteration 2 RMS(Cart)= 0.00030229 RMS(Int)= 0.00013387 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03134 -0.00043 0.00000 -0.00160 -0.00160 2.02974 R2 2.03514 -0.00031 0.00000 -0.00209 -0.00209 2.03305 R3 2.62709 -0.00249 0.00000 -0.00156 -0.00150 2.62560 R4 5.90962 0.00044 0.00000 0.02931 0.02917 5.93878 R5 2.03316 -0.00012 0.00000 0.00001 0.00001 2.03317 R6 2.63284 0.00114 0.00000 -0.00978 -0.00966 2.62318 R7 2.03087 0.00002 0.00000 -0.00055 -0.00055 2.03032 R8 2.03375 0.00008 0.00000 0.00002 0.00002 2.03377 R9 5.94531 -0.00118 0.00000 -0.02850 -0.02852 5.91679 R10 2.03511 -0.00033 0.00000 -0.00196 -0.00196 2.03315 R11 2.03112 -0.00040 0.00000 -0.00146 -0.00146 2.02966 R12 2.62663 -0.00174 0.00000 -0.00059 -0.00047 2.62616 R13 2.03309 -0.00003 0.00000 0.00027 0.00027 2.03336 R14 2.63080 0.00229 0.00000 -0.00508 -0.00501 2.62578 R15 2.03104 0.00004 0.00000 -0.00068 -0.00068 2.03036 R16 2.03376 0.00013 0.00000 0.00026 0.00026 2.03402 A1 1.98156 0.00011 0.00000 0.00315 0.00258 1.98414 A2 2.07316 0.00006 0.00000 0.00419 0.00402 2.07718 A3 1.72292 -0.00032 0.00000 -0.01282 -0.01303 1.70989 A4 2.06050 0.00121 0.00000 0.01492 0.01495 2.07545 A5 2.45474 -0.00011 0.00000 -0.01108 -0.01128 2.44346 A6 1.00250 -0.00167 0.00000 0.00120 0.00136 1.00386 A7 2.06466 -0.00016 0.00000 -0.00344 -0.00350 2.06115 A8 2.09883 0.00071 0.00000 0.00596 0.00612 2.10495 A9 2.06354 -0.00048 0.00000 -0.00286 -0.00294 2.06060 A10 2.06757 0.00019 0.00000 0.00718 0.00723 2.07480 A11 2.07752 -0.00050 0.00000 -0.00046 -0.00084 2.07668 A12 1.02171 0.00052 0.00000 -0.01876 -0.01880 1.00291 A13 1.98077 0.00010 0.00000 0.00425 0.00431 1.98508 A14 1.68129 0.00029 0.00000 0.01547 0.01552 1.69681 A15 2.47550 -0.00042 0.00000 -0.01749 -0.01753 2.45797 A16 2.43936 0.00023 0.00000 0.01503 0.01484 2.45420 A17 1.73239 -0.00066 0.00000 -0.02850 -0.02854 1.70385 A18 0.99854 -0.00147 0.00000 0.00663 0.00671 1.00525 A19 1.98109 0.00025 0.00000 0.00262 0.00269 1.98378 A20 2.06280 0.00111 0.00000 0.01234 0.01205 2.07485 A21 2.07993 -0.00024 0.00000 -0.00661 -0.00663 2.07330 A22 2.06181 -0.00008 0.00000 0.00052 0.00043 2.06223 A23 2.10048 0.00072 0.00000 0.00704 0.00717 2.10766 A24 2.06370 -0.00052 0.00000 -0.00353 -0.00363 2.06007 A25 1.02647 0.00027 0.00000 -0.02773 -0.02769 0.99878 A26 1.68233 0.00023 0.00000 0.00463 0.00478 1.68711 A27 2.47432 -0.00010 0.00000 0.00147 0.00102 2.47533 A28 2.06604 0.00023 0.00000 0.00908 0.00888 2.07492 A29 2.07900 -0.00042 0.00000 -0.00627 -0.00620 2.07279 A30 1.97859 -0.00002 0.00000 0.00725 0.00718 1.98576 D1 -2.83182 -0.00125 0.00000 -0.03199 -0.03209 -2.86391 D2 0.66959 -0.00134 0.00000 -0.03031 -0.03043 0.63916 D3 -0.31842 0.00110 0.00000 0.00623 0.00635 -0.31207 D4 -3.10019 0.00101 0.00000 0.00791 0.00801 -3.09218 D5 2.02676 0.00031 0.00000 -0.01240 -0.01236 2.01440 D6 -0.75501 0.00022 0.00000 -0.01071 -0.01070 -0.76571 D7 1.04864 -0.00044 0.00000 -0.00417 -0.00410 1.04454 D8 3.13292 -0.00037 0.00000 0.00960 0.00969 -3.14058 D9 -0.67353 -0.00010 0.00000 0.03996 0.04004 -0.63349 D10 -1.49062 0.00026 0.00000 0.04080 0.04069 -1.44993 D11 0.59366 0.00033 0.00000 0.05457 0.05448 0.64814 D12 3.07040 0.00060 0.00000 0.08493 0.08483 -3.12796 D13 3.12017 0.00013 0.00000 0.00890 0.00891 3.12909 D14 -1.07874 0.00020 0.00000 0.02266 0.02271 -1.05602 D15 1.39800 0.00047 0.00000 0.05303 0.05306 1.45106 D16 -0.64465 0.00020 0.00000 0.01096 0.01098 -0.63367 D17 3.10726 0.00054 0.00000 -0.00962 -0.00952 3.09774 D18 0.74043 0.00080 0.00000 0.01411 0.01408 0.75450 D19 2.85654 0.00005 0.00000 0.01276 0.01276 2.86929 D20 0.32526 0.00038 0.00000 -0.00782 -0.00774 0.31752 D21 -2.04157 0.00065 0.00000 0.01591 0.01586 -2.02572 D22 -1.48733 0.00025 0.00000 0.03141 0.03160 -1.45572 D23 1.04199 -0.00019 0.00000 0.00230 0.00235 1.04434 D24 3.11622 0.00018 0.00000 0.01164 0.01167 3.12789 D25 0.60047 0.00017 0.00000 0.03420 0.03429 0.63475 D26 3.12978 -0.00027 0.00000 0.00508 0.00504 3.13482 D27 -1.07917 0.00011 0.00000 0.01443 0.01436 -1.06482 D28 3.08235 0.00028 0.00000 0.04704 0.04703 3.12938 D29 -0.67152 -0.00016 0.00000 0.01792 0.01779 -0.65373 D30 1.40271 0.00021 0.00000 0.02726 0.02710 1.42982 D31 2.02820 0.00031 0.00000 -0.00688 -0.00685 2.02135 D32 -0.75042 0.00006 0.00000 -0.01841 -0.01846 -0.76888 D33 -0.29724 0.00065 0.00000 -0.02103 -0.02115 -0.31839 D34 -3.07586 0.00041 0.00000 -0.03256 -0.03275 -3.10861 D35 -2.82505 -0.00136 0.00000 -0.03642 -0.03632 -2.86138 D36 0.67951 -0.00161 0.00000 -0.04795 -0.04793 0.63158 D37 0.74187 0.00071 0.00000 0.01226 0.01210 0.75397 D38 -0.64887 0.00039 0.00000 0.03081 0.03089 -0.61797 D39 3.10769 0.00076 0.00000 0.01091 0.01110 3.11879 D40 -2.03637 0.00037 0.00000 -0.00011 -0.00031 -2.03668 D41 2.85608 0.00005 0.00000 0.01844 0.01848 2.87456 D42 0.32945 0.00042 0.00000 -0.00146 -0.00131 0.32814 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.096390 0.001800 NO RMS Displacement 0.025394 0.001200 NO Predicted change in Energy=-2.427326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809202 1.272494 -0.429460 2 1 0 -1.777553 0.812875 -0.498178 3 1 0 -0.703809 2.151676 -1.040506 4 6 0 -0.113088 1.201236 0.770873 5 1 0 0.717177 1.870040 0.915579 6 6 0 -0.177173 0.059863 1.558308 7 1 0 -1.104072 -0.480572 1.614200 8 1 0 0.404575 0.016902 2.462732 9 6 0 0.159527 -0.057014 -1.552372 10 1 0 -0.426307 -0.021912 -2.454102 11 1 0 1.082430 0.488641 -1.616393 12 6 0 0.111666 -1.201133 -0.764982 13 1 0 -0.710955 -1.880315 -0.905695 14 6 0 0.821763 -1.273579 0.427174 15 1 0 1.780238 -0.792221 0.490423 16 1 0 0.744772 -2.167078 1.022390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074093 0.000000 3 H 1.075846 1.799843 0.000000 4 C 1.389407 2.128792 2.129173 0.000000 5 H 2.120383 3.056139 2.434089 1.075908 0.000000 6 C 2.412707 2.712448 3.377404 1.388126 2.118891 7 H 2.708641 2.566850 3.759841 2.126436 3.054569 8 H 3.378542 3.763276 4.249524 2.129087 2.434239 9 C 1.991722 2.370719 2.426039 2.656120 3.180454 10 H 2.433366 2.519598 2.607632 3.463331 4.030110 11 H 2.366751 3.087885 2.507585 2.763349 2.907329 12 C 2.660715 2.774267 3.461537 2.860199 3.552890 13 H 3.190088 2.925231 4.034251 3.558691 4.407013 14 C 3.142667 3.459192 4.026639 2.667730 3.183051 15 H 3.437213 4.026356 4.144968 2.763550 2.898015 16 H 4.043929 4.189793 5.000556 3.484928 4.038625 6 7 8 9 10 6 C 0.000000 7 H 1.074400 0.000000 8 H 1.076225 1.800973 0.000000 9 C 3.131030 3.435587 4.023254 0.000000 10 H 4.020968 4.149797 4.986695 1.075895 0.000000 11 H 3.442263 4.019565 4.161886 1.074052 1.799641 12 C 2.659175 2.767261 3.462303 1.389705 2.129108 13 H 3.181277 2.909243 4.023698 2.121404 2.435621 14 C 2.013803 2.397234 2.445994 2.416028 3.380251 15 H 2.387023 3.111149 2.537151 2.709289 3.759314 16 H 2.469100 2.571530 2.638198 3.379982 4.249606 11 12 13 14 15 11 H 0.000000 12 C 2.126645 0.000000 13 H 3.055041 1.076009 0.000000 14 C 2.711003 1.389504 2.119880 0.000000 15 H 2.562464 2.127764 3.056000 1.074421 0.000000 16 H 3.758993 2.128044 2.432875 1.076359 1.801502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059383 -1.128333 -0.249585 2 1 0 0.921333 -1.225124 -1.310363 3 1 0 1.448377 -2.015578 0.218310 4 6 0 1.399781 0.112279 0.275259 5 1 0 1.786276 0.149196 1.278672 6 6 0 0.871346 1.276991 -0.264275 7 1 0 0.717053 1.333537 -1.326034 8 1 0 1.120477 2.221170 0.188186 9 6 0 -0.862838 -1.278721 0.249819 10 1 0 -1.115931 -2.218136 -0.209521 11 1 0 -0.707163 -1.345566 1.310425 12 6 0 -1.398131 -0.108850 -0.275675 13 1 0 -1.793325 -0.135888 -1.276118 14 6 0 -1.066713 1.128657 0.262341 15 1 0 -0.910738 1.208770 1.322357 16 1 0 -1.483335 2.015477 -0.183221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5869656 4.0878564 2.4897035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2993415142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996528 0.001031 0.001125 -0.083239 Ang= 9.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619188993 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.000769080 -0.000710788 -0.002225210 2 1 -0.000514120 0.000262684 0.000632048 3 1 -0.000530328 0.000708616 0.000504598 4 6 0.001028030 0.001025665 0.003139561 5 1 0.000017776 0.000057653 -0.000059917 6 6 -0.000763840 0.001930379 0.002106598 7 1 0.000407005 -0.000581613 -0.000427964 8 1 -0.000212858 0.000248067 0.000035565 9 6 0.000425548 0.001627394 -0.000309665 10 1 0.000037267 -0.000274022 -0.000279644 11 1 0.000662406 -0.000493441 -0.000497784 12 6 0.001255828 -0.003685780 0.000568151 13 1 0.000071822 0.000022909 -0.000083338 14 6 -0.000235048 -0.001033288 -0.004047544 15 1 -0.000156225 -0.000033320 0.000052965 16 1 -0.000724182 0.000928886 0.000891581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047544 RMS 0.001195115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003244906 RMS 0.000856404 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17280 -0.00442 0.00717 0.01324 0.01520 Eigenvalues --- 0.01836 0.01923 0.02007 0.02095 0.02193 Eigenvalues --- 0.02314 0.02583 0.03008 0.03327 0.03681 Eigenvalues --- 0.04810 0.06407 0.06620 0.06932 0.07056 Eigenvalues --- 0.07114 0.08136 0.09207 0.10527 0.12132 Eigenvalues --- 0.14048 0.14251 0.25363 0.37598 0.37978 Eigenvalues --- 0.38308 0.38349 0.38572 0.38611 0.38705 Eigenvalues --- 0.38758 0.38791 0.38830 0.39668 0.40230 Eigenvalues --- 0.45974 0.533411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.27051 0.26160 -0.24569 -0.24496 -0.19367 R6 D17 R3 D3 D18 1 0.18501 0.17930 -0.17595 0.17442 0.16980 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00142 0.00005 -0.00179 -0.17280 2 R2 0.00172 -0.00064 0.00168 -0.00442 3 R3 0.03226 -0.17595 0.00014 0.00717 4 R4 -0.65980 -0.02815 0.00020 0.01324 5 R5 0.00000 -0.00157 -0.00041 0.01520 6 R6 -0.03301 0.18501 -0.00030 0.01836 7 R7 -0.00144 -0.00372 -0.00022 0.01923 8 R8 -0.00173 -0.00002 0.00021 0.02007 9 R9 0.65837 0.00990 0.00020 0.02095 10 R10 -0.00173 -0.00033 -0.00006 0.02193 11 R11 -0.00144 0.00037 0.00027 0.02314 12 R12 -0.03223 -0.19367 -0.00051 0.02583 13 R13 0.00000 -0.00112 0.00035 0.03008 14 R14 0.03309 0.16936 -0.00007 0.03327 15 R15 0.00142 -0.00414 -0.00026 0.03681 16 R16 0.00172 0.00031 -0.00144 0.04810 17 A1 -0.01579 0.00858 0.00016 0.06407 18 A2 -0.01502 0.00400 0.00066 0.06620 19 A3 0.00910 -0.03948 0.00072 0.06932 20 A4 -0.00175 0.12001 -0.00053 0.07056 21 A5 -0.01674 0.04864 -0.00015 0.07114 22 A6 0.07302 -0.24569 0.00345 0.08136 23 A7 0.00850 0.05688 0.00010 0.09207 24 A8 0.00035 -0.02959 -0.00117 0.10527 25 A9 -0.00896 -0.02018 0.00029 0.12132 26 A10 0.01435 0.00141 -0.00003 0.14048 27 A11 0.00294 -0.11804 0.00051 0.14251 28 A12 -0.07328 0.26160 -0.00469 0.25363 29 A13 0.01551 0.01015 -0.00146 0.37598 30 A14 -0.00899 0.00322 0.00003 0.37978 31 A15 0.01687 -0.05991 0.00002 0.38308 32 A16 0.01658 0.05117 -0.00020 0.38349 33 A17 -0.00925 -0.04566 0.00023 0.38572 34 A18 -0.07287 -0.24496 0.00002 0.38611 35 A19 0.01575 0.01086 0.00000 0.38705 36 A20 0.00261 0.12193 0.00025 0.38758 37 A21 0.01475 0.00378 0.00001 0.38791 38 A22 -0.00830 0.05579 0.00084 0.38830 39 A23 -0.00016 -0.02924 0.00252 0.39668 40 A24 0.00843 -0.02341 0.00015 0.40230 41 A25 0.07214 0.27051 -0.00229 0.45974 42 A26 0.00881 0.00392 -0.00200 0.53341 43 A27 -0.01580 -0.08084 0.000001000.00000 44 A28 -0.01393 0.00659 0.000001000.00000 45 A29 -0.00378 -0.11738 0.000001000.00000 46 A30 -0.01538 0.01457 0.000001000.00000 47 D1 0.00921 -0.07006 0.000001000.00000 48 D2 0.01140 -0.08823 0.000001000.00000 49 D3 -0.05533 0.17442 0.000001000.00000 50 D4 -0.05314 0.15624 0.000001000.00000 51 D5 -0.06312 0.15100 0.000001000.00000 52 D6 -0.06092 0.13282 0.000001000.00000 53 D7 0.03985 0.04644 0.000001000.00000 54 D8 -0.00030 -0.01306 0.000001000.00000 55 D9 -0.04909 -0.12301 0.000001000.00000 56 D10 0.08815 0.02333 0.000001000.00000 57 D11 0.04799 -0.03617 0.000001000.00000 58 D12 -0.00079 -0.14612 0.000001000.00000 59 D13 0.00137 0.12576 0.000001000.00000 60 D14 -0.03879 0.06627 0.000001000.00000 61 D15 -0.08758 -0.04369 0.000001000.00000 62 D16 0.01053 -0.01107 0.000001000.00000 63 D17 -0.05425 0.17930 0.000001000.00000 64 D18 -0.06226 0.16980 0.000001000.00000 65 D19 0.00920 -0.04479 0.000001000.00000 66 D20 -0.05557 0.14559 0.000001000.00000 67 D21 -0.06359 0.13608 0.000001000.00000 68 D22 -0.08785 0.00700 0.000001000.00000 69 D23 -0.03925 0.02721 0.000001000.00000 70 D24 -0.00063 0.11147 0.000001000.00000 71 D25 -0.04853 -0.05074 0.000001000.00000 72 D26 0.00007 -0.03053 0.000001000.00000 73 D27 0.03869 0.05373 0.000001000.00000 74 D28 0.00019 -0.12898 0.000001000.00000 75 D29 0.04879 -0.10878 0.000001000.00000 76 D30 0.08741 -0.02452 0.000001000.00000 77 D31 0.06313 0.15062 0.000001000.00000 78 D32 0.06158 0.14486 0.000001000.00000 79 D33 0.05541 0.16968 0.000001000.00000 80 D34 0.05386 0.16392 0.000001000.00000 81 D35 -0.00893 -0.07757 0.000001000.00000 82 D36 -0.01048 -0.08333 0.000001000.00000 83 D37 0.06160 0.16404 0.000001000.00000 84 D38 -0.01118 -0.02363 0.000001000.00000 85 D39 0.05330 0.14423 0.000001000.00000 86 D40 0.06332 0.14280 0.000001000.00000 87 D41 -0.00946 -0.04487 0.000001000.00000 88 D42 0.05502 0.12299 0.000001000.00000 RFO step: Lambda0=1.855484172D-05 Lambda=-5.02809144D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.09649809 RMS(Int)= 0.00718144 Iteration 2 RMS(Cart)= 0.00592238 RMS(Int)= 0.00129647 Iteration 3 RMS(Cart)= 0.00004450 RMS(Int)= 0.00129592 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00129592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02974 0.00031 0.00000 0.00046 0.00046 2.03020 R2 2.03305 0.00024 0.00000 -0.00252 -0.00252 2.03054 R3 2.62560 0.00186 0.00000 0.00314 0.00414 2.62974 R4 5.93878 0.00186 0.00000 0.14688 0.14573 6.08451 R5 2.03317 0.00004 0.00000 -0.00091 -0.00091 2.03226 R6 2.62318 -0.00123 0.00000 -0.00355 -0.00212 2.62106 R7 2.03032 -0.00008 0.00000 -0.00311 -0.00311 2.02721 R8 2.03377 -0.00010 0.00000 -0.00134 -0.00134 2.03243 R9 5.91679 0.00313 0.00000 0.09928 0.09829 6.01508 R10 2.03315 0.00021 0.00000 -0.00111 -0.00111 2.03204 R11 2.02966 0.00035 0.00000 0.00011 0.00011 2.02978 R12 2.62616 0.00045 0.00000 -0.00454 -0.00314 2.62302 R13 2.03336 -0.00006 0.00000 -0.00167 -0.00167 2.03170 R14 2.62578 -0.00324 0.00000 -0.01690 -0.01580 2.60998 R15 2.03036 -0.00015 0.00000 -0.00536 -0.00536 2.02500 R16 2.03402 -0.00023 0.00000 -0.00150 -0.00150 2.03252 A1 1.98414 0.00032 0.00000 0.01747 0.01714 2.00128 A2 2.07718 -0.00016 0.00000 -0.03497 -0.03351 2.04366 A3 1.70989 -0.00046 0.00000 -0.09709 -0.09631 1.61358 A4 2.07545 -0.00116 0.00000 0.03231 0.03085 2.10631 A5 2.44346 0.00009 0.00000 0.03287 0.02955 2.47301 A6 1.00386 0.00205 0.00000 0.05520 0.05277 1.05662 A7 2.06115 0.00056 0.00000 0.01167 0.01052 2.07167 A8 2.10495 -0.00119 0.00000 -0.01615 -0.01472 2.09023 A9 2.06060 0.00068 0.00000 0.01250 0.01215 2.07274 A10 2.07480 -0.00007 0.00000 0.00906 0.00848 2.08328 A11 2.07668 -0.00051 0.00000 -0.00567 -0.00606 2.07062 A12 1.00291 0.00119 0.00000 0.01607 0.01884 1.02176 A13 1.98508 0.00032 0.00000 0.01866 0.01836 2.00345 A14 1.69681 -0.00057 0.00000 -0.00102 -0.00275 1.69406 A15 2.45797 -0.00006 0.00000 -0.04464 -0.04483 2.41314 A16 2.45420 -0.00027 0.00000 0.07907 0.07831 2.53251 A17 1.70385 -0.00020 0.00000 -0.12697 -0.12581 1.57803 A18 1.00525 0.00207 0.00000 0.07104 0.06806 1.07331 A19 1.98378 0.00034 0.00000 0.01867 0.02039 2.00418 A20 2.07485 -0.00150 0.00000 0.00642 0.00105 2.07589 A21 2.07330 0.00031 0.00000 -0.02762 -0.02466 2.04864 A22 2.06223 0.00067 0.00000 0.01444 0.01287 2.07510 A23 2.10766 -0.00165 0.00000 -0.02028 -0.01768 2.08997 A24 2.06007 0.00087 0.00000 0.01375 0.01272 2.07279 A25 0.99878 0.00159 0.00000 0.02124 0.02361 1.02239 A26 1.68711 -0.00029 0.00000 -0.01236 -0.01390 1.67320 A27 2.47533 -0.00090 0.00000 -0.04698 -0.04738 2.42795 A28 2.07492 0.00005 0.00000 0.02280 0.02252 2.09744 A29 2.07279 -0.00082 0.00000 -0.02661 -0.02749 2.04530 A30 1.98576 0.00061 0.00000 0.03318 0.03278 2.01854 D1 -2.86391 0.00085 0.00000 -0.01049 -0.01121 -2.87512 D2 0.63916 0.00057 0.00000 -0.03790 -0.03912 0.60004 D3 -0.31207 -0.00085 0.00000 0.02226 0.02106 -0.29101 D4 -3.09218 -0.00113 0.00000 -0.00514 -0.00686 -3.09904 D5 2.01440 -0.00001 0.00000 0.05892 0.05885 2.07324 D6 -0.76571 -0.00029 0.00000 0.03151 0.03093 -0.73478 D7 1.04454 0.00050 0.00000 0.11725 0.11852 1.16306 D8 -3.14058 0.00037 0.00000 0.14819 0.14905 -2.99152 D9 -0.63349 -0.00050 0.00000 0.11271 0.11312 -0.52037 D10 -1.44993 0.00056 0.00000 0.22598 0.22676 -1.22317 D11 0.64814 0.00043 0.00000 0.25691 0.25729 0.90544 D12 -3.12796 -0.00043 0.00000 0.22144 0.22136 -2.90660 D13 3.12909 0.00020 0.00000 0.12757 0.12764 -3.02645 D14 -1.05602 0.00007 0.00000 0.15850 0.15817 -0.89785 D15 1.45106 -0.00079 0.00000 0.12302 0.12224 1.57330 D16 -0.63367 0.00018 0.00000 0.05748 0.05675 -0.57693 D17 3.09774 0.00054 0.00000 0.01123 0.01145 3.10919 D18 0.75450 0.00025 0.00000 0.06018 0.05958 0.81408 D19 2.86929 -0.00008 0.00000 0.03024 0.02915 2.89844 D20 0.31752 0.00028 0.00000 -0.01600 -0.01615 0.30137 D21 -2.02572 -0.00001 0.00000 0.03295 0.03198 -1.99374 D22 -1.45572 0.00050 0.00000 0.16215 0.16380 -1.29192 D23 1.04434 0.00038 0.00000 0.07303 0.07418 1.11853 D24 3.12789 0.00047 0.00000 0.10828 0.10755 -3.04774 D25 0.63475 0.00054 0.00000 0.17023 0.17168 0.80643 D26 3.13482 0.00042 0.00000 0.08111 0.08206 -3.06630 D27 -1.06482 0.00051 0.00000 0.11636 0.11543 -0.94939 D28 3.12938 -0.00006 0.00000 0.13127 0.13219 -3.02161 D29 -0.65373 -0.00018 0.00000 0.04215 0.04257 -0.61116 D30 1.42982 -0.00009 0.00000 0.07740 0.07594 1.50576 D31 2.02135 -0.00021 0.00000 0.07305 0.07301 2.09436 D32 -0.76888 -0.00003 0.00000 0.04491 0.04426 -0.72461 D33 -0.31839 -0.00073 0.00000 -0.03004 -0.03097 -0.34935 D34 -3.10861 -0.00055 0.00000 -0.05818 -0.05972 3.11485 D35 -2.86138 0.00067 0.00000 -0.03176 -0.03207 -2.89344 D36 0.63158 0.00084 0.00000 -0.05990 -0.06082 0.57076 D37 0.75397 0.00015 0.00000 0.03784 0.03770 0.79167 D38 -0.61797 -0.00052 0.00000 0.05764 0.05720 -0.56077 D39 3.11879 -0.00043 0.00000 -0.00607 -0.00564 3.11314 D40 -2.03668 0.00036 0.00000 0.00958 0.00895 -2.02773 D41 2.87456 -0.00030 0.00000 0.02939 0.02845 2.90301 D42 0.32814 -0.00022 0.00000 -0.03432 -0.03440 0.29374 Item Value Threshold Converged? Maximum Force 0.003245 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.288310 0.001800 NO RMS Displacement 0.100231 0.001200 NO Predicted change in Energy=-2.534255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880884 1.292764 -0.384303 2 1 0 -1.819198 0.769980 -0.362772 3 1 0 -0.855276 2.141141 -1.043228 4 6 0 -0.118227 1.274307 0.779549 5 1 0 0.688944 1.977923 0.879245 6 6 0 -0.126578 0.149028 1.590390 7 1 0 -1.021191 -0.438111 1.666138 8 1 0 0.492806 0.142627 2.469628 9 6 0 0.225642 -0.079649 -1.564828 10 1 0 -0.273740 -0.015213 -2.514960 11 1 0 1.156411 0.453351 -1.507397 12 6 0 0.112585 -1.248330 -0.824511 13 1 0 -0.701033 -1.919232 -1.033829 14 6 0 0.772967 -1.361031 0.383275 15 1 0 1.711575 -0.865926 0.532192 16 1 0 0.635188 -2.273725 0.935401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074336 0.000000 3 H 1.074514 1.808935 0.000000 4 C 1.391596 2.110106 2.148757 0.000000 5 H 2.128464 3.048362 2.471266 1.075425 0.000000 6 C 2.403440 2.658080 3.381635 1.387006 2.125008 7 H 2.686992 2.492545 3.744427 2.129263 3.062839 8 H 3.369683 3.709640 4.260462 2.123777 2.436412 9 C 2.121687 2.519558 2.524352 2.729020 3.228272 10 H 2.572766 2.763491 2.674704 3.541305 4.052158 11 H 2.473161 3.203852 2.666640 2.743865 2.870349 12 C 2.763679 2.831707 3.531728 2.998330 3.693736 13 H 3.281943 2.988724 4.063313 3.718427 4.558476 14 C 3.219787 3.437602 4.117194 2.810030 3.376634 15 H 3.495819 3.992932 4.255951 2.826651 3.041989 16 H 4.093890 4.119879 5.062360 3.630489 4.252358 6 7 8 9 10 6 C 0.000000 7 H 1.072755 0.000000 8 H 1.075517 1.809706 0.000000 9 C 3.183041 3.481700 4.049398 0.000000 10 H 4.111269 4.268385 5.045655 1.075307 0.000000 11 H 3.366743 3.950694 4.043965 1.074113 1.811096 12 C 2.800278 2.853986 3.595925 1.388045 2.127780 13 H 3.390313 3.096133 4.236829 2.127147 2.449820 14 C 2.132272 2.390925 2.586957 2.395122 3.362527 15 H 2.351323 2.989460 2.501247 2.687699 3.735014 16 H 2.622790 2.578186 2.865812 3.351544 4.222798 11 12 13 14 15 11 H 0.000000 12 C 2.109888 0.000000 13 H 3.050167 1.075127 0.000000 14 C 2.648330 1.381141 2.119540 0.000000 15 H 2.491711 2.131583 3.063096 1.071583 0.000000 16 H 3.698091 2.102817 2.406038 1.075564 1.817439 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 1.082325 -1.143984 -0.320442 2 1 0 0.918677 -1.126034 -1.382090 3 1 0 1.421694 -2.087809 0.065048 4 6 0 1.469522 0.049492 0.281417 5 1 0 1.877868 0.017698 1.275792 6 6 0 0.979746 1.254276 -0.200659 7 1 0 0.780415 1.359139 -1.249503 8 1 0 1.266880 2.163522 0.296898 9 6 0 -0.939789 -1.231750 0.315880 10 1 0 -1.248581 -2.197144 -0.043212 11 1 0 -0.724794 -1.189226 1.367396 12 6 0 -1.473613 -0.093815 -0.273021 13 1 0 -1.910673 -0.171899 -1.252194 14 6 0 -1.112884 1.154107 0.196146 15 1 0 -0.883178 1.293836 1.233451 16 1 0 -1.530150 2.007959 -0.307504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6472263 3.7116243 2.3631688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8381952784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.000662 -0.001474 0.014108 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724409. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613854237 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0021 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 0.005422832 -0.007083116 -0.005309703 2 1 0.001120951 -0.001710602 -0.004774511 3 1 0.000096974 0.001204412 0.001379105 4 6 0.002865237 -0.012028390 -0.003601742 5 1 0.000316019 -0.000225593 0.000045441 6 6 -0.007172153 0.002649025 0.001152730 7 1 -0.001368966 0.002178116 0.001987175 8 1 0.000994815 -0.003468138 -0.001033679 9 6 -0.005118762 0.005553980 0.000024049 10 1 -0.001076644 0.002831675 0.000561607 11 1 -0.001913153 0.002390601 -0.001447278 12 6 -0.001939393 0.009716085 0.008882563 13 1 0.000210504 -0.000274248 -0.000335206 14 6 0.003962974 -0.000996657 -0.000599186 15 1 0.002834761 -0.004265091 -0.003196706 16 1 0.000764002 0.003527941 0.006265341 ------------------------------------------------------------------- Cartesian Forces: Max 0.012028390 RMS 0.003951957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016462833 RMS 0.004519351 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17427 0.00005 0.00815 0.01450 0.01621 Eigenvalues --- 0.01837 0.01923 0.02065 0.02103 0.02266 Eigenvalues --- 0.02386 0.02747 0.03163 0.03283 0.03914 Eigenvalues --- 0.04898 0.06400 0.06663 0.06968 0.07029 Eigenvalues --- 0.07130 0.08796 0.10099 0.10787 0.12131 Eigenvalues --- 0.14096 0.14297 0.26237 0.37629 0.37972 Eigenvalues --- 0.38307 0.38347 0.38576 0.38611 0.38705 Eigenvalues --- 0.38761 0.38791 0.38878 0.39731 0.40193 Eigenvalues --- 0.46808 0.534571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A18 A6 A12 R12 1 0.26116 -0.25485 -0.25316 0.25149 -0.19479 D12 D17 R6 R3 D34 1 -0.18902 0.17914 0.17754 -0.17509 0.16943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00141 -0.00036 -0.01659 -0.17427 2 R2 0.00170 -0.00018 -0.00004 0.00005 3 R3 0.03463 -0.17509 0.00117 0.00815 4 R4 -0.65898 -0.03971 -0.00228 0.01450 5 R5 -0.00001 -0.00137 -0.00057 0.01621 6 R6 -0.03153 0.17754 0.00075 0.01837 7 R7 -0.00146 -0.00333 -0.00005 0.01923 8 R8 -0.00174 0.00004 -0.00224 0.02065 9 R9 0.65504 -0.00164 0.00032 0.02103 10 R10 -0.00174 -0.00019 -0.00142 0.02266 11 R11 -0.00145 0.00031 -0.00317 0.02386 12 R12 -0.03392 -0.19479 -0.00354 0.02747 13 R13 -0.00001 -0.00086 -0.00316 0.03163 14 R14 0.03046 0.16657 -0.00332 0.03283 15 R15 0.00140 -0.00344 0.00600 0.03914 16 R16 0.00171 0.00016 0.00329 0.04898 17 A1 -0.01612 0.00958 -0.00010 0.06400 18 A2 -0.01323 0.00385 -0.00324 0.06663 19 A3 0.00784 -0.03273 -0.00138 0.06968 20 A4 -0.00334 0.11324 -0.00170 0.07029 21 A5 -0.02108 0.05014 0.00140 0.07130 22 A6 0.07791 -0.25316 -0.00626 0.08796 23 A7 0.00914 0.05542 -0.01288 0.10099 24 A8 -0.00303 -0.02783 -0.01809 0.10787 25 A9 -0.00620 -0.02254 -0.00433 0.12131 26 A10 0.01357 0.00254 0.00013 0.14096 27 A11 0.00198 -0.10489 -0.00256 0.14297 28 A12 -0.07786 0.25149 0.01762 0.26237 29 A13 0.01544 0.00610 0.00377 0.37629 30 A14 -0.00754 0.00389 -0.00021 0.37972 31 A15 0.01878 -0.05726 -0.00032 0.38307 32 A16 0.01908 0.03199 -0.00021 0.38347 33 A17 -0.00822 -0.02533 0.00132 0.38576 34 A18 -0.07543 -0.25485 -0.00002 0.38611 35 A19 0.01572 0.00995 0.00023 0.38705 36 A20 0.00786 0.13527 -0.00088 0.38761 37 A21 0.01189 -0.00264 0.00006 0.38791 38 A22 -0.00921 0.05500 -0.00420 0.38878 39 A23 0.00281 -0.03139 -0.00517 0.39731 40 A24 0.00596 -0.02306 0.00020 0.40193 41 A25 0.07540 0.26116 0.02009 0.46808 42 A26 0.00596 0.00516 0.00818 0.53457 43 A27 -0.01587 -0.08219 0.000001000.00000 44 A28 -0.01316 0.00809 0.000001000.00000 45 A29 -0.00171 -0.10020 0.000001000.00000 46 A30 -0.01534 0.00894 0.000001000.00000 47 D1 0.00997 -0.07731 0.000001000.00000 48 D2 0.01145 -0.08994 0.000001000.00000 49 D3 -0.05830 0.16895 0.000001000.00000 50 D4 -0.05682 0.15631 0.000001000.00000 51 D5 -0.06131 0.13637 0.000001000.00000 52 D6 -0.05983 0.12374 0.000001000.00000 53 D7 0.04025 0.00482 0.000001000.00000 54 D8 0.00094 -0.05677 0.000001000.00000 55 D9 -0.04712 -0.15989 0.000001000.00000 56 D10 0.08958 -0.02432 0.000001000.00000 57 D11 0.05026 -0.08590 0.000001000.00000 58 D12 0.00220 -0.18902 0.000001000.00000 59 D13 -0.00180 0.09981 0.000001000.00000 60 D14 -0.04112 0.03822 0.000001000.00000 61 D15 -0.08918 -0.06490 0.000001000.00000 62 D16 0.01074 -0.01035 0.000001000.00000 63 D17 -0.05548 0.17914 0.000001000.00000 64 D18 -0.06250 0.16487 0.000001000.00000 65 D19 0.00930 -0.03780 0.000001000.00000 66 D20 -0.05692 0.15169 0.000001000.00000 67 D21 -0.06393 0.13742 0.000001000.00000 68 D22 -0.08878 -0.02256 0.000001000.00000 69 D23 -0.03845 -0.00204 0.000001000.00000 70 D24 0.00506 0.09278 0.000001000.00000 71 D25 -0.05122 -0.07559 0.000001000.00000 72 D26 -0.00089 -0.05507 0.000001000.00000 73 D27 0.04261 0.03975 0.000001000.00000 74 D28 -0.00286 -0.14441 0.000001000.00000 75 D29 0.04747 -0.12389 0.000001000.00000 76 D30 0.09098 -0.02907 0.000001000.00000 77 D31 0.06213 0.12480 0.000001000.00000 78 D32 0.06256 0.12706 0.000001000.00000 79 D33 0.05757 0.16717 0.000001000.00000 80 D34 0.05800 0.16943 0.000001000.00000 81 D35 -0.00943 -0.08331 0.000001000.00000 82 D36 -0.00901 -0.08105 0.000001000.00000 83 D37 0.05974 0.16013 0.000001000.00000 84 D38 -0.01355 -0.03183 0.000001000.00000 85 D39 0.05162 0.13352 0.000001000.00000 86 D40 0.06296 0.14803 0.000001000.00000 87 D41 -0.01034 -0.04393 0.000001000.00000 88 D42 0.05484 0.12142 0.000001000.00000 RFO step: Lambda0=1.564735086D-03 Lambda=-9.93713430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06794395 RMS(Int)= 0.00166736 Iteration 2 RMS(Cart)= 0.00157854 RMS(Int)= 0.00066059 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00066058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 -0.00024 0.00000 0.00108 0.00108 2.03128 R2 2.03054 0.00011 0.00000 0.00097 0.00097 2.03151 R3 2.62974 0.00515 0.00000 -0.01171 -0.01224 2.61750 R4 6.08451 -0.01212 0.00000 -0.17640 -0.17641 5.90810 R5 2.03226 0.00009 0.00000 0.00063 0.00063 2.03289 R6 2.62106 0.00143 0.00000 0.00744 0.00747 2.62853 R7 2.02721 0.00009 0.00000 0.00169 0.00169 2.02890 R8 2.03243 -0.00025 0.00000 -0.00013 -0.00013 2.03230 R9 6.01508 -0.01014 0.00000 -0.03550 -0.03507 5.98001 R10 2.03204 0.00017 0.00000 0.00008 0.00008 2.03211 R11 2.02978 -0.00055 0.00000 0.00094 0.00094 2.03072 R12 2.62302 0.00940 0.00000 -0.00824 -0.00818 2.61485 R13 2.03170 0.00008 0.00000 0.00125 0.00125 2.03294 R14 2.60998 0.00819 0.00000 0.01455 0.01404 2.62402 R15 2.02500 0.00007 0.00000 0.00293 0.00293 2.02793 R16 2.03252 0.00012 0.00000 0.00021 0.00021 2.03274 A1 2.00128 -0.00143 0.00000 -0.01244 -0.01311 1.98816 A2 2.04366 0.00036 0.00000 0.01221 0.01201 2.05567 A3 1.61358 0.00259 0.00000 0.02077 0.02146 1.63504 A4 2.10631 0.00239 0.00000 0.01284 0.01376 2.12007 A5 2.47301 -0.00176 0.00000 0.00848 0.00828 2.48129 A6 1.05662 -0.00291 0.00000 -0.05010 -0.05116 1.00546 A7 2.07167 -0.00310 0.00000 -0.00124 -0.00100 2.07067 A8 2.09023 0.00415 0.00000 0.00988 0.00911 2.09934 A9 2.07274 -0.00081 0.00000 -0.00579 -0.00537 2.06737 A10 2.08328 -0.00045 0.00000 0.00614 0.00660 2.08988 A11 2.07062 0.00816 0.00000 0.01002 0.00967 2.08029 A12 1.02176 -0.01517 0.00000 -0.04144 -0.04115 0.98061 A13 2.00345 -0.00380 0.00000 -0.01676 -0.01687 1.98658 A14 1.69406 0.00409 0.00000 0.04438 0.04382 1.73788 A15 2.41314 0.00289 0.00000 -0.00843 -0.00822 2.40492 A16 2.53251 -0.00373 0.00000 -0.06137 -0.05951 2.47300 A17 1.57803 0.00459 0.00000 0.06720 0.06754 1.64557 A18 1.07331 -0.00455 0.00000 -0.07392 -0.07438 0.99894 A19 2.00418 -0.00199 0.00000 -0.01583 -0.01639 1.98779 A20 2.07589 0.00419 0.00000 0.03728 0.03332 2.10922 A21 2.04864 -0.00003 0.00000 0.02283 0.02367 2.07231 A22 2.07510 -0.00446 0.00000 -0.01267 -0.01268 2.06243 A23 2.08997 0.00693 0.00000 0.02107 0.02103 2.11101 A24 2.07279 -0.00207 0.00000 -0.01275 -0.01278 2.06002 A25 1.02239 -0.01646 0.00000 -0.02955 -0.03020 0.99220 A26 1.67320 0.00636 0.00000 0.08464 0.08489 1.75810 A27 2.42795 0.00157 0.00000 -0.05215 -0.05110 2.37686 A28 2.09744 -0.00114 0.00000 0.00317 0.00363 2.10107 A29 2.04530 0.00990 0.00000 0.02544 0.02529 2.07059 A30 2.01854 -0.00495 0.00000 -0.03294 -0.03287 1.98567 D1 -2.87512 -0.00272 0.00000 -0.03291 -0.03360 -2.90873 D2 0.60004 -0.00332 0.00000 -0.04126 -0.04183 0.55821 D3 -0.29101 -0.00063 0.00000 -0.01248 -0.01233 -0.30335 D4 -3.09904 -0.00124 0.00000 -0.02083 -0.02056 -3.11960 D5 2.07324 -0.00398 0.00000 -0.01868 -0.01867 2.05457 D6 -0.73478 -0.00459 0.00000 -0.02704 -0.02690 -0.76168 D7 1.16306 -0.00248 0.00000 -0.02239 -0.02184 1.14122 D8 -2.99152 -0.00374 0.00000 -0.06641 -0.06634 -3.05786 D9 -0.52037 0.00041 0.00000 -0.05611 -0.05578 -0.57615 D10 -1.22317 -0.00186 0.00000 -0.04699 -0.04707 -1.27024 D11 0.90544 -0.00312 0.00000 -0.09102 -0.09157 0.81387 D12 -2.90660 0.00104 0.00000 -0.08071 -0.08101 -2.98761 D13 -3.02645 -0.00288 0.00000 -0.00715 -0.00685 -3.03330 D14 -0.89785 -0.00414 0.00000 -0.05118 -0.05134 -0.94919 D15 1.57330 0.00001 0.00000 -0.04087 -0.04079 1.53251 D16 -0.57693 0.00142 0.00000 -0.00754 -0.00774 -0.58467 D17 3.10919 -0.00521 0.00000 -0.00123 -0.00140 3.10779 D18 0.81408 -0.00307 0.00000 0.01991 0.01928 0.83336 D19 2.89844 0.00125 0.00000 -0.01677 -0.01678 2.88166 D20 0.30137 -0.00538 0.00000 -0.01045 -0.01044 0.29094 D21 -1.99374 -0.00324 0.00000 0.01069 0.01024 -1.98350 D22 -1.29192 -0.00160 0.00000 -0.02611 -0.02518 -1.31710 D23 1.11853 -0.00243 0.00000 -0.01762 -0.01671 1.10181 D24 -3.04774 -0.00390 0.00000 -0.00926 -0.01000 -3.05774 D25 0.80643 -0.00150 0.00000 -0.03818 -0.03772 0.76872 D26 -3.06630 -0.00233 0.00000 -0.02969 -0.02925 -3.09555 D27 -0.94939 -0.00381 0.00000 -0.02133 -0.02254 -0.97192 D28 -3.02161 0.00264 0.00000 -0.00251 -0.00200 -3.02361 D29 -0.61116 0.00181 0.00000 0.00597 0.00647 -0.60469 D30 1.50576 0.00033 0.00000 0.01433 0.01318 1.51894 D31 2.09436 -0.00474 0.00000 -0.03894 -0.03867 2.05569 D32 -0.72461 -0.00570 0.00000 -0.02151 -0.02120 -0.74581 D33 -0.34935 0.00133 0.00000 0.05477 0.05529 -0.29407 D34 3.11485 0.00037 0.00000 0.07220 0.07276 -3.09557 D35 -2.89344 -0.00175 0.00000 -0.01680 -0.01753 -2.91098 D36 0.57076 -0.00270 0.00000 0.00063 -0.00006 0.57070 D37 0.79167 -0.00132 0.00000 0.03863 0.03883 0.83050 D38 -0.56077 0.00108 0.00000 -0.05428 -0.05407 -0.61484 D39 3.11314 -0.00517 0.00000 -0.03586 -0.03632 3.07682 D40 -2.02773 -0.00183 0.00000 0.05603 0.05627 -1.97146 D41 2.90301 0.00057 0.00000 -0.03687 -0.03663 2.86638 D42 0.29374 -0.00568 0.00000 -0.01845 -0.01888 0.27486 Item Value Threshold Converged? Maximum Force 0.016463 0.000450 NO RMS Force 0.004519 0.000300 NO Maximum Displacement 0.227579 0.001800 NO RMS Displacement 0.068321 0.001200 NO Predicted change in Energy=-4.780767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865978 1.243980 -0.409264 2 1 0 -1.804405 0.719784 -0.409054 3 1 0 -0.841385 2.093268 -1.067890 4 6 0 -0.103078 1.202537 0.746083 5 1 0 0.720687 1.887303 0.844869 6 6 0 -0.133964 0.080189 1.567145 7 1 0 -1.042178 -0.484188 1.663818 8 1 0 0.489113 0.053945 2.443316 9 6 0 0.231631 -0.044976 -1.573658 10 1 0 -0.319451 0.052712 -2.491883 11 1 0 1.164637 0.488171 -1.567183 12 6 0 0.107180 -1.177545 -0.788501 13 1 0 -0.736332 -1.823210 -0.958567 14 6 0 0.775626 -1.282948 0.424015 15 1 0 1.752750 -0.855823 0.544032 16 1 0 0.605138 -2.153295 1.032712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074907 0.000000 3 H 1.075028 1.802202 0.000000 4 C 1.385121 2.112322 2.151511 0.000000 5 H 2.122315 3.051477 2.478132 1.075757 0.000000 6 C 2.407580 2.665486 3.390625 1.390956 2.125505 7 H 2.704677 2.515420 3.761094 2.137565 3.066323 8 H 3.374858 3.720159 4.272895 2.133202 2.443330 9 C 2.054743 2.467105 2.445251 2.655093 3.134031 10 H 2.460714 2.643530 2.542448 3.442868 3.947344 11 H 2.456710 3.195328 2.617204 2.732878 2.823590 12 C 2.637165 2.719926 3.417024 2.839709 3.526696 13 H 3.118684 2.812395 3.919412 3.530153 4.375293 14 C 3.126433 3.370683 4.029807 2.655840 3.198536 15 H 3.489367 4.005529 4.245582 2.778807 2.946251 16 H 3.973028 4.017359 4.953610 3.441705 4.046612 6 7 8 9 10 6 C 0.000000 7 H 1.073648 0.000000 8 H 1.075449 1.800571 0.000000 9 C 3.164485 3.506672 4.026433 0.000000 10 H 4.063357 4.252111 5.000997 1.075348 0.000000 11 H 3.417137 4.031735 4.090109 1.074611 1.802002 12 C 2.681252 2.795646 3.479523 1.383716 2.144075 13 H 3.219471 2.960308 4.074093 2.115988 2.458441 14 C 1.998060 2.340842 2.438637 2.412302 3.389048 15 H 2.341489 3.033753 2.455959 2.730546 3.786322 16 H 2.412538 2.428551 2.622055 3.373081 4.259590 11 12 13 14 15 11 H 0.000000 12 C 2.121125 0.000000 13 H 3.053945 1.075787 0.000000 14 C 2.693151 1.388569 2.118828 0.000000 15 H 2.570880 2.141740 3.064175 1.073132 0.000000 16 H 3.748311 2.125292 2.423569 1.075677 1.799793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628686 -1.401988 -0.312209 2 1 0 0.483197 -1.346544 -1.375781 3 1 0 0.650540 -2.405429 0.072905 4 6 0 1.335093 -0.378077 0.297016 5 1 0 1.677489 -0.517835 1.307207 6 6 0 1.268409 0.916657 -0.206945 7 1 0 1.165517 1.071999 -1.264300 8 1 0 1.798810 1.704114 0.298206 9 6 0 -1.266949 -0.906100 0.306363 10 1 0 -1.798759 -1.746511 -0.102612 11 1 0 -1.109782 -0.965175 1.367775 12 6 0 -1.349348 0.341945 -0.285469 13 1 0 -1.717873 0.402235 -1.294366 14 6 0 -0.621095 1.416075 0.208510 15 1 0 -0.451885 1.517905 1.263314 16 1 0 -0.666027 2.354161 -0.315950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812765 4.0788555 2.4987468 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3073589070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987524 -0.001627 0.005804 0.157355 Ang= -18.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617355958 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.003831801 0.002769435 0.003862180 2 1 0.001461010 -0.001569225 -0.003501911 3 1 0.001188313 0.002177227 0.002953786 4 6 -0.006006306 0.008358122 0.000900320 5 1 -0.000030019 -0.000236982 -0.000008217 6 6 0.001775978 -0.005735206 -0.004475483 7 1 -0.002686536 0.003760033 0.001571348 8 1 -0.000279559 0.000622382 0.000418882 9 6 -0.002694423 -0.004344280 0.001924727 10 1 -0.000156018 -0.002899522 -0.000035039 11 1 -0.001770369 0.002159975 0.001168224 12 6 0.001222056 -0.003693096 -0.008073365 13 1 -0.000039320 0.000022197 -0.000037585 14 6 0.000068269 0.002249814 0.008738090 15 1 0.002093271 -0.001904147 -0.004026721 16 1 0.002021852 -0.001736727 -0.001379239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008738090 RMS 0.003223445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008868603 RMS 0.002324577 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 11 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17862 0.00485 0.00795 0.01044 0.01616 Eigenvalues --- 0.01842 0.01943 0.02000 0.02138 0.02239 Eigenvalues --- 0.02295 0.02736 0.03215 0.03819 0.04761 Eigenvalues --- 0.05020 0.06415 0.06919 0.06981 0.07075 Eigenvalues --- 0.07261 0.08880 0.10442 0.12201 0.13944 Eigenvalues --- 0.14111 0.14525 0.27148 0.37749 0.37985 Eigenvalues --- 0.38309 0.38354 0.38578 0.38612 0.38706 Eigenvalues --- 0.38769 0.38791 0.38927 0.40050 0.40323 Eigenvalues --- 0.48865 0.534441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A25 A18 A6 A12 R12 1 0.25875 -0.25752 -0.25056 0.24685 -0.19566 D34 D12 D33 R3 R6 1 0.18602 -0.18448 0.17987 -0.17884 0.17835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00145 -0.00012 0.00371 -0.17862 2 R2 0.00174 -0.00002 0.00011 0.00485 3 R3 0.03482 -0.17884 -0.00285 0.00795 4 R4 -0.65584 -0.07347 -0.00314 0.01044 5 R5 0.00000 -0.00137 0.00102 0.01616 6 R6 -0.03106 0.17835 0.00049 0.01842 7 R7 -0.00141 -0.00287 -0.00133 0.01943 8 R8 -0.00171 0.00027 -0.00143 0.02000 9 R9 0.66020 0.00223 -0.00056 0.02138 10 R10 -0.00171 -0.00021 0.00105 0.02239 11 R11 -0.00141 0.00039 -0.00040 0.02295 12 R12 -0.03413 -0.19566 -0.00090 0.02736 13 R13 0.00000 -0.00064 0.00102 0.03215 14 R14 0.03036 0.16739 0.00227 0.03819 15 R15 0.00145 -0.00259 -0.00310 0.04761 16 R16 0.00174 0.00059 0.00458 0.05020 17 A1 -0.01568 0.00309 -0.00019 0.06415 18 A2 -0.01100 -0.00116 0.00203 0.06919 19 A3 0.00977 -0.02954 -0.00144 0.06981 20 A4 -0.00297 0.11568 0.00058 0.07075 21 A5 -0.02106 0.05318 -0.00262 0.07261 22 A6 0.07326 -0.25056 0.00057 0.08880 23 A7 0.00832 0.05673 0.00170 0.10442 24 A8 -0.00309 -0.02954 -0.00087 0.12201 25 A9 -0.00488 -0.02156 -0.00789 0.13944 26 A10 0.01427 0.00124 -0.00157 0.14111 27 A11 -0.00069 -0.10688 -0.00679 0.14525 28 A12 -0.07193 0.24685 -0.00629 0.27148 29 A13 0.01581 0.00716 0.00347 0.37749 30 A14 -0.01048 0.01419 0.00028 0.37985 31 A15 0.01842 -0.06234 0.00014 0.38309 32 A16 0.01895 0.02883 0.00056 0.38354 33 A17 -0.00795 -0.01429 -0.00055 0.38578 34 A18 -0.07235 -0.25752 -0.00008 0.38612 35 A19 0.01551 0.00137 -0.00001 0.38706 36 A20 0.00128 0.12298 0.00056 0.38769 37 A21 0.01214 0.00039 0.00015 0.38791 38 A22 -0.00865 0.05060 0.00133 0.38927 39 A23 0.00269 -0.02476 0.00572 0.40050 40 A24 0.00608 -0.02628 0.00316 0.40323 41 A25 0.07354 0.25875 -0.01309 0.48865 42 A26 0.00968 0.02734 0.00171 0.53444 43 A27 -0.01864 -0.09829 0.000001000.00000 44 A28 -0.01557 -0.00222 0.000001000.00000 45 A29 0.00196 -0.08973 0.000001000.00000 46 A30 -0.01585 0.00383 0.000001000.00000 47 D1 0.00827 -0.08115 0.000001000.00000 48 D2 0.00795 -0.09681 0.000001000.00000 49 D3 -0.05797 0.16220 0.000001000.00000 50 D4 -0.05829 0.14654 0.000001000.00000 51 D5 -0.06564 0.13568 0.000001000.00000 52 D6 -0.06596 0.12002 0.000001000.00000 53 D7 0.03751 0.00500 0.000001000.00000 54 D8 0.00146 -0.05423 0.000001000.00000 55 D9 -0.04531 -0.15508 0.000001000.00000 56 D10 0.08538 -0.02440 0.000001000.00000 57 D11 0.04934 -0.08363 0.000001000.00000 58 D12 0.00257 -0.18448 0.000001000.00000 59 D13 -0.00501 0.10033 0.000001000.00000 60 D14 -0.04106 0.04110 0.000001000.00000 61 D15 -0.08783 -0.05975 0.000001000.00000 62 D16 0.01120 -0.01871 0.000001000.00000 63 D17 -0.05239 0.17619 0.000001000.00000 64 D18 -0.06322 0.16812 0.000001000.00000 65 D19 0.00847 -0.04870 0.000001000.00000 66 D20 -0.05512 0.14619 0.000001000.00000 67 D21 -0.06595 0.13813 0.000001000.00000 68 D22 -0.08673 -0.01602 0.000001000.00000 69 D23 -0.03860 0.00314 0.000001000.00000 70 D24 0.00433 0.09336 0.000001000.00000 71 D25 -0.04895 -0.06982 0.000001000.00000 72 D26 -0.00083 -0.05067 0.000001000.00000 73 D27 0.04210 0.03956 0.000001000.00000 74 D28 -0.00251 -0.13217 0.000001000.00000 75 D29 0.04562 -0.11301 0.000001000.00000 76 D30 0.08855 -0.02279 0.000001000.00000 77 D31 0.06421 0.12343 0.000001000.00000 78 D32 0.06269 0.12959 0.000001000.00000 79 D33 0.05651 0.17987 0.000001000.00000 80 D34 0.05499 0.18602 0.000001000.00000 81 D35 -0.00980 -0.08582 0.000001000.00000 82 D36 -0.01132 -0.07966 0.000001000.00000 83 D37 0.06446 0.16438 0.000001000.00000 84 D38 -0.00973 -0.04895 0.000001000.00000 85 D39 0.05414 0.12719 0.000001000.00000 86 D40 0.06572 0.15601 0.000001000.00000 87 D41 -0.00847 -0.05732 0.000001000.00000 88 D42 0.05540 0.11882 0.000001000.00000 RFO step: Lambda0=7.682550288D-05 Lambda=-4.01087572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04914586 RMS(Int)= 0.00126327 Iteration 2 RMS(Cart)= 0.00132020 RMS(Int)= 0.00039119 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00039118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03128 -0.00051 0.00000 -0.00112 -0.00112 2.03016 R2 2.03151 -0.00006 0.00000 0.00263 0.00263 2.03413 R3 2.61750 -0.00887 0.00000 0.00188 0.00193 2.61943 R4 5.90810 0.00767 0.00000 -0.00754 -0.00758 5.90052 R5 2.03289 -0.00017 0.00000 -0.00023 -0.00023 2.03266 R6 2.62853 -0.00049 0.00000 -0.00264 -0.00271 2.62582 R7 2.02890 0.00044 0.00000 0.00120 0.00120 2.03010 R8 2.03230 0.00016 0.00000 0.00221 0.00221 2.03451 R9 5.98001 0.00344 0.00000 0.01191 0.01197 5.99198 R10 2.03211 -0.00015 0.00000 0.00119 0.00119 2.03331 R11 2.03072 -0.00046 0.00000 -0.00096 -0.00096 2.02976 R12 2.61485 -0.00628 0.00000 0.00763 0.00756 2.62240 R13 2.03294 0.00002 0.00000 0.00036 0.00036 2.03331 R14 2.62402 0.00208 0.00000 0.00372 0.00376 2.62777 R15 2.02793 0.00070 0.00000 0.00336 0.00336 2.03128 R16 2.03274 0.00030 0.00000 0.00237 0.00237 2.03510 A1 1.98816 0.00089 0.00000 -0.00296 -0.00350 1.98467 A2 2.05567 0.00092 0.00000 0.01367 0.01346 2.06913 A3 1.63504 -0.00204 0.00000 -0.00669 -0.00716 1.62788 A4 2.12007 -0.00247 0.00000 -0.03562 -0.03605 2.08401 A5 2.48129 0.00024 0.00000 0.02479 0.02565 2.50694 A6 1.00546 0.00386 0.00000 0.03407 0.03419 1.03965 A7 2.07067 0.00023 0.00000 -0.00204 -0.00201 2.06866 A8 2.09934 -0.00128 0.00000 -0.00229 -0.00250 2.09684 A9 2.06737 0.00066 0.00000 -0.00320 -0.00335 2.06402 A10 2.08988 0.00022 0.00000 -0.00793 -0.00817 2.08171 A11 2.08029 -0.00398 0.00000 -0.02037 -0.02080 2.05949 A12 0.98061 0.00571 0.00000 0.02175 0.02166 1.00227 A13 1.98658 0.00122 0.00000 -0.00218 -0.00319 1.98339 A14 1.73788 -0.00142 0.00000 -0.00749 -0.00742 1.73046 A15 2.40492 0.00033 0.00000 0.03234 0.03246 2.43738 A16 2.47300 -0.00006 0.00000 -0.03140 -0.03156 2.44144 A17 1.64557 -0.00215 0.00000 0.02919 0.02929 1.67486 A18 0.99894 0.00394 0.00000 0.02434 0.02453 1.02347 A19 1.98779 0.00127 0.00000 0.00106 0.00123 1.98902 A20 2.10922 -0.00212 0.00000 -0.02406 -0.02400 2.08522 A21 2.07231 0.00011 0.00000 0.01150 0.01073 2.08304 A22 2.06243 -0.00002 0.00000 -0.00444 -0.00456 2.05787 A23 2.11101 -0.00077 0.00000 -0.00268 -0.00273 2.10828 A24 2.06002 0.00058 0.00000 -0.00096 -0.00111 2.05890 A25 0.99220 0.00491 0.00000 0.01578 0.01623 1.00843 A26 1.75810 -0.00186 0.00000 -0.00421 -0.00460 1.75350 A27 2.37686 0.00186 0.00000 0.05670 0.05655 2.43340 A28 2.10107 -0.00011 0.00000 -0.02135 -0.02203 2.07904 A29 2.07059 -0.00338 0.00000 -0.00845 -0.00957 2.06102 A30 1.98567 0.00075 0.00000 -0.01530 -0.01731 1.96836 D1 -2.90873 -0.00055 0.00000 0.00331 0.00333 -2.90539 D2 0.55821 0.00069 0.00000 0.02982 0.02990 0.58811 D3 -0.30335 -0.00162 0.00000 -0.04863 -0.04815 -0.35150 D4 -3.11960 -0.00038 0.00000 -0.02213 -0.02158 -3.14118 D5 2.05457 0.00026 0.00000 -0.00073 -0.00075 2.05382 D6 -0.76168 0.00150 0.00000 0.02577 0.02582 -0.73586 D7 1.14122 -0.00315 0.00000 -0.07650 -0.07642 1.06480 D8 -3.05786 -0.00283 0.00000 -0.10187 -0.10211 3.12321 D9 -0.57615 -0.00173 0.00000 -0.04995 -0.04979 -0.62594 D10 -1.27024 -0.00142 0.00000 -0.09452 -0.09448 -1.36472 D11 0.81387 -0.00110 0.00000 -0.11989 -0.12017 0.69370 D12 -2.98761 0.00000 0.00000 -0.06797 -0.06785 -3.05546 D13 -3.03330 -0.00177 0.00000 -0.06545 -0.06549 -3.09879 D14 -0.94919 -0.00146 0.00000 -0.09082 -0.09118 -1.04037 D15 1.53251 -0.00035 0.00000 -0.03890 -0.03885 1.49366 D16 -0.58467 -0.00399 0.00000 -0.09169 -0.09125 -0.67592 D17 3.10779 0.00072 0.00000 -0.03007 -0.03044 3.07735 D18 0.83336 -0.00223 0.00000 -0.08117 -0.08082 0.75254 D19 2.88166 -0.00267 0.00000 -0.06544 -0.06499 2.81667 D20 0.29094 0.00204 0.00000 -0.00383 -0.00418 0.28675 D21 -1.98350 -0.00091 0.00000 -0.05492 -0.05456 -2.03806 D22 -1.31710 -0.00073 0.00000 -0.04584 -0.04579 -1.36289 D23 1.10181 -0.00228 0.00000 -0.03378 -0.03410 1.06772 D24 -3.05774 -0.00183 0.00000 -0.04790 -0.04773 -3.10547 D25 0.76872 -0.00056 0.00000 -0.05447 -0.05463 0.71409 D26 -3.09555 -0.00211 0.00000 -0.04241 -0.04294 -3.13849 D27 -0.97192 -0.00167 0.00000 -0.05653 -0.05658 -1.02850 D28 -3.02361 -0.00010 0.00000 -0.01891 -0.01872 -3.04232 D29 -0.60469 -0.00165 0.00000 -0.00685 -0.00703 -0.61172 D30 1.51894 -0.00121 0.00000 -0.02096 -0.02066 1.49828 D31 2.05569 0.00008 0.00000 -0.01283 -0.01292 2.04278 D32 -0.74581 0.00067 0.00000 0.01406 0.01389 -0.73193 D33 -0.29407 -0.00133 0.00000 0.01253 0.01245 -0.28162 D34 -3.09557 -0.00073 0.00000 0.03941 0.03925 -3.05632 D35 -2.91098 -0.00012 0.00000 0.03653 0.03682 -2.87416 D36 0.57070 0.00048 0.00000 0.06342 0.06362 0.63432 D37 0.83050 -0.00233 0.00000 -0.06612 -0.06602 0.76448 D38 -0.61484 -0.00318 0.00000 -0.08661 -0.08603 -0.70087 D39 3.07682 0.00213 0.00000 0.00850 0.00801 3.08482 D40 -1.97146 -0.00163 0.00000 -0.03861 -0.03855 -2.01001 D41 2.86638 -0.00247 0.00000 -0.05910 -0.05856 2.80782 D42 0.27486 0.00284 0.00000 0.03600 0.03548 0.31033 Item Value Threshold Converged? Maximum Force 0.008869 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.147389 0.001800 NO RMS Displacement 0.049484 0.001200 NO Predicted change in Energy=-2.250079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813716 1.252333 -0.422298 2 1 0 -1.744659 0.720075 -0.487049 3 1 0 -0.776982 2.136401 -1.035281 4 6 0 -0.117131 1.225464 0.775799 5 1 0 0.688086 1.924398 0.917601 6 6 0 -0.153523 0.092009 1.578751 7 1 0 -1.073590 -0.454128 1.675149 8 1 0 0.447881 0.085652 2.471711 9 6 0 0.193420 -0.056582 -1.569526 10 1 0 -0.395877 0.017699 -2.466713 11 1 0 1.115234 0.493516 -1.606281 12 6 0 0.117880 -1.206394 -0.796231 13 1 0 -0.710284 -1.872550 -0.963893 14 6 0 0.788231 -1.292350 0.419044 15 1 0 1.778294 -0.881781 0.500508 16 1 0 0.656728 -2.183859 1.008700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074312 0.000000 3 H 1.076417 1.800816 0.000000 4 C 1.386141 2.121096 2.131953 0.000000 5 H 2.121888 3.056417 2.450535 1.075635 0.000000 6 C 2.405494 2.682109 3.376597 1.389523 2.122045 7 H 2.716400 2.550331 3.761018 2.131824 3.055285 8 H 3.365718 3.736841 4.243213 2.120030 2.419492 9 C 2.010899 2.351830 2.456883 2.690843 3.217884 10 H 2.424572 2.496321 2.585177 3.471352 4.032873 11 H 2.387146 3.079448 2.570135 2.780068 2.932552 12 C 2.655755 2.697393 3.468746 2.905244 3.614445 13 H 3.173156 2.831787 4.010141 3.602229 4.462317 14 C 3.122419 3.359522 4.039962 2.699323 3.256694 15 H 3.482029 3.994047 4.242347 2.847614 3.039270 16 H 4.002171 4.054227 4.989793 3.503795 4.109386 6 7 8 9 10 6 C 0.000000 7 H 1.074282 0.000000 8 H 1.076617 1.800207 0.000000 9 C 3.170819 3.505891 4.051737 0.000000 10 H 4.053398 4.223380 5.010447 1.075980 0.000000 11 H 3.451866 4.056694 4.152316 1.074104 1.802832 12 C 2.720303 2.844860 3.529551 1.387717 2.133742 13 H 3.261060 3.018021 4.120591 2.116887 2.435233 14 C 2.036730 2.397247 2.495630 2.415643 3.383184 15 H 2.417186 3.113826 2.567404 2.734560 3.786883 16 H 2.482144 2.535768 2.708264 3.374494 4.246567 11 12 13 14 15 11 H 0.000000 12 C 2.130865 0.000000 13 H 3.056705 1.075979 0.000000 14 C 2.719961 1.390558 2.120069 0.000000 15 H 2.601855 2.131638 3.052723 1.074908 0.000000 16 H 3.770503 2.122162 2.420074 1.076929 1.792087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761369 -1.322964 -0.276253 2 1 0 0.544345 -1.319294 -1.328410 3 1 0 0.952974 -2.304143 0.122808 4 6 0 1.411310 -0.227249 0.269982 5 1 0 1.824300 -0.315567 1.259240 6 6 0 1.175002 1.046306 -0.233003 7 1 0 1.055941 1.178937 -1.292397 8 1 0 1.651376 1.879096 0.255499 9 6 0 -1.151829 -1.046332 0.277700 10 1 0 -1.586208 -1.920572 -0.174795 11 1 0 -0.989664 -1.137540 1.335568 12 6 0 -1.411434 0.204074 -0.265298 13 1 0 -1.814258 0.246469 -1.262126 14 6 0 -0.785450 1.340965 0.233978 15 1 0 -0.654709 1.442362 1.296077 16 1 0 -0.977904 2.281452 -0.254101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6098148 3.9904192 2.4542965 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4432773442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998462 -0.001576 -0.005616 -0.055134 Ang= -6.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724595. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618399562 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.004974275 0.001304399 -0.003090226 2 1 -0.001318672 0.002421282 0.001203125 3 1 0.000848633 -0.000496311 -0.000184613 4 6 0.002313174 -0.003399314 -0.000617548 5 1 0.000076341 0.000026948 -0.000419543 6 6 0.000579928 -0.000369113 0.000586199 7 1 0.000230746 -0.000294384 -0.001326290 8 1 0.000292361 -0.002010467 -0.000358509 9 6 0.000625223 0.004063538 0.000575532 10 1 0.001503158 -0.001899114 -0.001002403 11 1 0.000334620 -0.000548655 -0.000132116 12 6 -0.001986398 0.000862339 0.003379059 13 1 -0.000573523 0.000416714 0.000422820 14 6 0.004123422 -0.003927252 -0.000181503 15 1 -0.001382348 0.003089588 0.000369774 16 1 -0.000692390 0.000759802 0.000776241 ------------------------------------------------------------------- Cartesian Forces: Max 0.004974275 RMS 0.001811543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005050631 RMS 0.001413494 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18083 0.00531 0.00887 0.00930 0.01626 Eigenvalues --- 0.01913 0.01967 0.02074 0.02159 0.02278 Eigenvalues --- 0.02366 0.02748 0.03358 0.04426 0.04881 Eigenvalues --- 0.05103 0.06413 0.06937 0.07059 0.07117 Eigenvalues --- 0.07391 0.08974 0.11032 0.12279 0.14030 Eigenvalues --- 0.14141 0.14542 0.27092 0.37812 0.37975 Eigenvalues --- 0.38308 0.38356 0.38592 0.38611 0.38707 Eigenvalues --- 0.38773 0.38792 0.38928 0.40150 0.40387 Eigenvalues --- 0.49433 0.535041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A25 A12 A6 D34 1 0.25774 -0.25770 -0.24728 0.24253 -0.20751 D33 R12 R3 R6 D12 1 -0.19626 0.19391 0.18197 -0.18058 0.17905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00146 0.00030 -0.00366 -0.18083 2 R2 0.00174 -0.00051 -0.00093 0.00531 3 R3 0.03321 0.18197 0.00106 0.00887 4 R4 -0.65635 0.10597 -0.00153 0.00930 5 R5 0.00001 0.00150 -0.00092 0.01626 6 R6 -0.03186 -0.18058 -0.00060 0.01913 7 R7 -0.00140 0.00250 0.00017 0.01967 8 R8 -0.00171 -0.00101 -0.00126 0.02074 9 R9 0.66195 -0.00458 -0.00004 0.02159 10 R10 -0.00171 0.00006 -0.00034 0.02278 11 R11 -0.00140 0.00001 0.00132 0.02366 12 R12 -0.03279 0.19391 0.00035 0.02748 13 R13 0.00001 0.00034 -0.00099 0.03358 14 R14 0.03235 -0.17051 -0.00316 0.04426 15 R15 0.00146 0.00139 0.00161 0.04881 16 R16 0.00174 -0.00163 0.00240 0.05103 17 A1 -0.01561 -0.00393 0.00036 0.06413 18 A2 -0.01180 -0.00343 -0.00056 0.06937 19 A3 0.00772 0.04335 0.00071 0.07059 20 A4 -0.00589 -0.11974 0.00163 0.07117 21 A5 -0.01757 -0.06510 0.00274 0.07391 22 A6 0.07331 0.24253 -0.00290 0.08974 23 A7 0.00909 -0.05781 0.00342 0.11032 24 A8 -0.00026 0.03285 0.00280 0.12279 25 A9 -0.00837 0.01932 0.00099 0.14030 26 A10 0.01662 0.00235 0.00360 0.14141 27 A11 0.00167 0.11961 0.00263 0.14542 28 A12 -0.07303 -0.24728 0.00174 0.27092 29 A13 0.01577 -0.00252 -0.00148 0.37812 30 A14 -0.00911 -0.02040 -0.00002 0.37975 31 A15 0.01535 0.05270 -0.00002 0.38308 32 A16 0.01710 -0.01987 -0.00051 0.38356 33 A17 -0.00634 0.01316 0.00093 0.38592 34 A18 -0.07468 0.25774 -0.00006 0.38611 35 A19 0.01586 -0.00432 -0.00029 0.38707 36 A20 0.00077 -0.11713 -0.00054 0.38773 37 A21 0.01420 -0.01480 0.00029 0.38792 38 A22 -0.00950 -0.04607 -0.00066 0.38928 39 A23 0.00070 0.01935 -0.00135 0.40150 40 A24 0.00917 0.02858 -0.00239 0.40387 41 A25 0.07511 -0.25770 0.00764 0.49433 42 A26 0.00939 -0.04594 -0.00089 0.53504 43 A27 -0.01625 0.08667 0.000001000.00000 44 A28 -0.01783 0.00993 0.000001000.00000 45 A29 -0.00275 0.10335 0.000001000.00000 46 A30 -0.01545 0.00780 0.000001000.00000 47 D1 0.00912 0.08842 0.000001000.00000 48 D2 0.00934 0.10265 0.000001000.00000 49 D3 -0.05697 -0.14515 0.000001000.00000 50 D4 -0.05675 -0.13093 0.000001000.00000 51 D5 -0.06213 -0.14505 0.000001000.00000 52 D6 -0.06191 -0.13082 0.000001000.00000 53 D7 0.03800 -0.00482 0.000001000.00000 54 D8 0.00164 0.06749 0.000001000.00000 55 D9 -0.04822 0.15461 0.000001000.00000 56 D10 0.08759 0.01962 0.000001000.00000 57 D11 0.05122 0.09193 0.000001000.00000 58 D12 0.00137 0.17905 0.000001000.00000 59 D13 -0.00258 -0.10814 0.000001000.00000 60 D14 -0.03895 -0.03582 0.000001000.00000 61 D15 -0.08880 0.05130 0.000001000.00000 62 D16 0.01329 0.04612 0.000001000.00000 63 D17 -0.05093 -0.16014 0.000001000.00000 64 D18 -0.05917 -0.14594 0.000001000.00000 65 D19 0.01006 0.07561 0.000001000.00000 66 D20 -0.05417 -0.13065 0.000001000.00000 67 D21 -0.06241 -0.11644 0.000001000.00000 68 D22 -0.08730 0.00577 0.000001000.00000 69 D23 -0.03864 -0.00871 0.000001000.00000 70 D24 0.00059 -0.09755 0.000001000.00000 71 D25 -0.04911 0.06371 0.000001000.00000 72 D26 -0.00045 0.04923 0.000001000.00000 73 D27 0.03877 -0.03960 0.000001000.00000 74 D28 -0.00073 0.11374 0.000001000.00000 75 D29 0.04793 0.09926 0.000001000.00000 76 D30 0.08716 0.01043 0.000001000.00000 77 D31 0.06073 -0.13175 0.000001000.00000 78 D32 0.05775 -0.14299 0.000001000.00000 79 D33 0.05582 -0.19626 0.000001000.00000 80 D34 0.05284 -0.20751 0.000001000.00000 81 D35 -0.01074 0.07774 0.000001000.00000 82 D36 -0.01372 0.06650 0.000001000.00000 83 D37 0.06209 -0.15163 0.000001000.00000 84 D38 -0.00991 0.07826 0.000001000.00000 85 D39 0.05444 -0.12281 0.000001000.00000 86 D40 0.06291 -0.14767 0.000001000.00000 87 D41 -0.00909 0.08223 0.000001000.00000 88 D42 0.05526 -0.11885 0.000001000.00000 RFO step: Lambda0=7.400280837D-05 Lambda=-1.77131224D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03570244 RMS(Int)= 0.00078387 Iteration 2 RMS(Cart)= 0.00073234 RMS(Int)= 0.00031169 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00031169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00013 0.00000 0.00014 0.00014 2.03030 R2 2.03413 -0.00027 0.00000 -0.00076 -0.00076 2.03338 R3 2.61943 0.00352 0.00000 0.00734 0.00763 2.62705 R4 5.90052 -0.00036 0.00000 0.04269 0.04271 5.94322 R5 2.03266 0.00002 0.00000 0.00042 0.00042 2.03308 R6 2.62582 0.00242 0.00000 -0.00170 -0.00167 2.62415 R7 2.03010 -0.00017 0.00000 -0.00013 -0.00013 2.02997 R8 2.03451 -0.00012 0.00000 -0.00096 -0.00096 2.03356 R9 5.99198 -0.00359 0.00000 -0.04292 -0.04321 5.94877 R10 2.03331 -0.00012 0.00000 0.00004 0.00004 2.03334 R11 2.02976 0.00001 0.00000 0.00045 0.00045 2.03021 R12 2.62240 0.00257 0.00000 0.00479 0.00482 2.62723 R13 2.03331 0.00012 0.00000 -0.00025 -0.00025 2.03306 R14 2.62777 0.00084 0.00000 -0.00450 -0.00422 2.62355 R15 2.03128 -0.00007 0.00000 -0.00118 -0.00118 2.03011 R16 2.03510 -0.00012 0.00000 -0.00155 -0.00155 2.03355 A1 1.98467 -0.00158 0.00000 -0.00211 -0.00149 1.98318 A2 2.06913 -0.00062 0.00000 0.00271 0.00318 2.07231 A3 1.62788 0.00276 0.00000 0.06209 0.06214 1.69001 A4 2.08401 0.00313 0.00000 -0.00436 -0.00594 2.07808 A5 2.50694 -0.00005 0.00000 -0.04257 -0.04271 2.46422 A6 1.03965 -0.00505 0.00000 -0.02876 -0.02898 1.01067 A7 2.06866 0.00001 0.00000 -0.00585 -0.00602 2.06263 A8 2.09684 0.00069 0.00000 0.00723 0.00764 2.10448 A9 2.06402 -0.00048 0.00000 -0.00157 -0.00173 2.06229 A10 2.08171 -0.00026 0.00000 -0.00456 -0.00471 2.07700 A11 2.05949 0.00058 0.00000 0.01447 0.01433 2.07381 A12 1.00227 -0.00052 0.00000 0.00123 0.00127 1.00354 A13 1.98339 0.00037 0.00000 0.00383 0.00375 1.98714 A14 1.73046 0.00078 0.00000 -0.02579 -0.02577 1.70468 A15 2.43738 -0.00163 0.00000 0.00922 0.00900 2.44637 A16 2.44144 0.00196 0.00000 0.01856 0.01823 2.45967 A17 1.67486 0.00077 0.00000 0.01617 0.01591 1.69077 A18 1.02347 -0.00382 0.00000 -0.01126 -0.01147 1.01200 A19 1.98902 -0.00120 0.00000 -0.00279 -0.00378 1.98525 A20 2.08522 0.00233 0.00000 -0.00852 -0.00810 2.07712 A21 2.08304 -0.00088 0.00000 -0.01034 -0.01047 2.07257 A22 2.05787 0.00070 0.00000 0.00518 0.00507 2.06294 A23 2.10828 -0.00067 0.00000 -0.00645 -0.00634 2.10194 A24 2.05890 0.00017 0.00000 0.00486 0.00479 2.06370 A25 1.00843 -0.00008 0.00000 -0.00238 -0.00212 1.00631 A26 1.75350 -0.00087 0.00000 -0.05028 -0.05037 1.70313 A27 2.43340 -0.00100 0.00000 0.01512 0.01502 2.44842 A28 2.07904 -0.00049 0.00000 -0.00347 -0.00406 2.07498 A29 2.06102 0.00024 0.00000 0.01243 0.01206 2.07308 A30 1.96836 0.00129 0.00000 0.01933 0.01908 1.98744 D1 -2.90539 0.00076 0.00000 0.03536 0.03559 -2.86981 D2 0.58811 0.00017 0.00000 0.03631 0.03635 0.62446 D3 -0.35150 0.00194 0.00000 0.02780 0.02741 -0.32409 D4 -3.14118 0.00135 0.00000 0.02875 0.02818 -3.11300 D5 2.05382 0.00013 0.00000 -0.02662 -0.02646 2.02736 D6 -0.73586 -0.00046 0.00000 -0.02568 -0.02570 -0.76156 D7 1.06480 0.00141 0.00000 -0.00520 -0.00533 1.05947 D8 3.12321 0.00138 0.00000 0.02192 0.02207 -3.13790 D9 -0.62594 0.00062 0.00000 -0.01519 -0.01525 -0.64119 D10 -1.36472 -0.00069 0.00000 -0.06265 -0.06230 -1.42702 D11 0.69370 -0.00073 0.00000 -0.03553 -0.03490 0.65880 D12 -3.05546 -0.00149 0.00000 -0.07264 -0.07222 -3.12768 D13 -3.09879 0.00034 0.00000 -0.03413 -0.03468 -3.13347 D14 -1.04037 0.00030 0.00000 -0.00701 -0.00728 -1.04765 D15 1.49366 -0.00046 0.00000 -0.04411 -0.04460 1.44906 D16 -0.67592 0.00191 0.00000 0.04355 0.04365 -0.63227 D17 3.07735 0.00058 0.00000 0.01838 0.01857 3.09592 D18 0.75254 0.00281 0.00000 0.01267 0.01289 0.76543 D19 2.81667 0.00122 0.00000 0.04535 0.04526 2.86193 D20 0.28675 -0.00011 0.00000 0.02018 0.02018 0.30693 D21 -2.03806 0.00212 0.00000 0.01447 0.01451 -2.02356 D22 -1.36289 -0.00067 0.00000 -0.06258 -0.06278 -1.42567 D23 1.06772 0.00121 0.00000 -0.00875 -0.00848 1.05923 D24 -3.10547 0.00059 0.00000 -0.02886 -0.02871 -3.13418 D25 0.71409 -0.00140 0.00000 -0.05171 -0.05196 0.66213 D26 -3.13849 0.00049 0.00000 0.00211 0.00234 -3.13615 D27 -1.02850 -0.00013 0.00000 -0.01799 -0.01788 -1.04638 D28 -3.04232 -0.00188 0.00000 -0.08277 -0.08308 -3.12540 D29 -0.61172 0.00000 0.00000 -0.02894 -0.02878 -0.64049 D30 1.49828 -0.00062 0.00000 -0.04905 -0.04900 1.44928 D31 2.04278 0.00078 0.00000 -0.01459 -0.01459 2.02818 D32 -0.73193 0.00015 0.00000 -0.02656 -0.02651 -0.75844 D33 -0.28162 -0.00006 0.00000 -0.03697 -0.03676 -0.31837 D34 -3.05632 -0.00069 0.00000 -0.04894 -0.04867 -3.10499 D35 -2.87416 -0.00019 0.00000 0.00723 0.00691 -2.86725 D36 0.63432 -0.00082 0.00000 -0.00474 -0.00501 0.62932 D37 0.76448 0.00159 0.00000 -0.00109 -0.00125 0.76322 D38 -0.70087 0.00248 0.00000 0.06527 0.06515 -0.63572 D39 3.08482 0.00030 0.00000 0.01204 0.01202 3.09684 D40 -2.01001 0.00086 0.00000 -0.01313 -0.01323 -2.02325 D41 2.80782 0.00174 0.00000 0.05324 0.05317 2.86099 D42 0.31033 -0.00044 0.00000 0.00000 0.00004 0.31037 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.143086 0.001800 NO RMS Displacement 0.035726 0.001200 NO Predicted change in Energy=-9.109590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819070 1.272042 -0.424360 2 1 0 -1.780332 0.795793 -0.483242 3 1 0 -0.737491 2.155542 -1.033117 4 6 0 -0.114064 1.208845 0.772120 5 1 0 0.710227 1.885834 0.912501 6 6 0 -0.169685 0.070555 1.565548 7 1 0 -1.093146 -0.474350 1.630634 8 1 0 0.420589 0.035551 2.464640 9 6 0 0.176928 -0.061849 -1.560461 10 1 0 -0.400118 -0.017442 -2.467556 11 1 0 1.103430 0.479753 -1.610159 12 6 0 0.113796 -1.208365 -0.776647 13 1 0 -0.712237 -1.881315 -0.925847 14 6 0 0.811906 -1.280617 0.421212 15 1 0 1.778191 -0.815882 0.487592 16 1 0 0.711068 -2.164190 1.027133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074386 0.000000 3 H 1.076016 1.799666 0.000000 4 C 1.390177 2.126734 2.131613 0.000000 5 H 2.121953 3.056005 2.440094 1.075860 0.000000 6 C 2.413505 2.705123 3.379738 1.388642 2.120366 7 H 2.710721 2.560070 3.760105 2.128097 3.055870 8 H 3.378164 3.756598 4.250860 2.127698 2.432401 9 C 2.015441 2.393077 2.455825 2.672129 3.192713 10 H 2.452130 2.550264 2.625509 3.475789 4.034862 11 H 2.393710 3.112219 2.555433 2.772926 2.914702 12 C 2.673344 2.773167 3.479416 2.879845 3.575335 13 H 3.194771 2.916099 4.038360 3.576310 4.426549 14 C 3.145019 3.442268 4.040159 2.679175 3.205950 15 H 3.454975 4.025307 4.179781 2.785876 2.936046 16 H 4.031854 4.153288 5.000303 3.481844 4.051646 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.076112 1.801933 0.000000 9 C 3.147952 3.459239 4.033646 0.000000 10 H 4.040640 4.181413 5.000293 1.076000 0.000000 11 H 3.445777 4.029640 4.155427 1.074341 1.800831 12 C 2.683631 2.791145 3.485311 1.390270 2.131098 13 H 3.211106 2.942828 4.056239 2.122217 2.438915 14 C 2.024523 2.396245 2.461915 2.411559 3.377808 15 H 2.396243 3.109303 2.544944 2.706867 3.757052 16 H 2.461646 2.544594 2.643797 3.376505 4.249248 11 12 13 14 15 11 H 0.000000 12 C 2.126937 0.000000 13 H 3.056071 1.075849 0.000000 14 C 2.703766 1.388324 2.120947 0.000000 15 H 2.556273 2.126630 3.055354 1.074286 0.000000 16 H 3.754955 2.126959 2.433093 1.076109 1.802162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960112 -1.215988 -0.261096 2 1 0 0.805774 -1.279793 -1.322422 3 1 0 1.278219 -2.142117 0.184889 4 6 0 1.411872 -0.016722 0.277669 5 1 0 1.804614 -0.025667 1.279242 6 6 0 0.994374 1.197256 -0.251745 7 1 0 0.847680 1.279915 -1.312682 8 1 0 1.327834 2.108356 0.213784 9 6 0 -0.986362 -1.195058 0.261208 10 1 0 -1.320523 -2.113931 -0.187996 11 1 0 -0.834230 -1.262644 1.322573 12 6 0 -1.413806 0.013244 -0.277446 13 1 0 -1.807996 0.012457 -1.278478 14 6 0 -0.966511 1.216400 0.251502 15 1 0 -0.818149 1.293559 1.312693 16 1 0 -1.281290 2.135067 -0.212152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908002 4.0318164 2.4707538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7311904545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997408 0.001553 0.002202 -0.071904 Ang= 8.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619310479 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000009207 -0.000590504 -0.000627840 2 1 0.000050324 -0.000181784 -0.000074325 3 1 0.000397564 0.000015809 0.000013679 4 6 0.000150833 -0.000158952 0.000656996 5 1 0.000063480 -0.000043415 -0.000126164 6 6 -0.000195139 0.001300230 0.000179631 7 1 0.000169752 -0.000259415 -0.000397793 8 1 -0.000073497 -0.000312128 -0.000038506 9 6 -0.000594944 0.000853412 0.000015962 10 1 0.000037188 -0.000168204 -0.000098449 11 1 -0.000097413 0.000213514 0.000069151 12 6 -0.000255585 0.000143015 0.000530105 13 1 -0.000098418 0.000129102 0.000097157 14 6 0.000519720 -0.001537216 -0.000880345 15 1 -0.000281521 0.000374585 0.000357819 16 1 0.000216863 0.000221951 0.000322924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537216 RMS 0.000435515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150581 RMS 0.000330642 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17653 0.00566 0.00873 0.01472 0.01645 Eigenvalues --- 0.01917 0.01941 0.02090 0.02170 0.02293 Eigenvalues --- 0.02513 0.02736 0.03360 0.04468 0.04813 Eigenvalues --- 0.05213 0.06415 0.06945 0.07062 0.07132 Eigenvalues --- 0.07511 0.08899 0.11334 0.12626 0.14051 Eigenvalues --- 0.14279 0.14919 0.27494 0.37847 0.37979 Eigenvalues --- 0.38308 0.38359 0.38605 0.38612 0.38708 Eigenvalues --- 0.38775 0.38793 0.38947 0.40209 0.40523 Eigenvalues --- 0.49678 0.536121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A25 A12 A6 D34 1 0.25657 -0.24532 -0.24069 0.23821 -0.20835 D33 R12 R3 R6 R14 1 -0.19895 0.19560 0.18404 -0.17946 -0.17295 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00143 0.00096 0.00226 -0.17653 2 R2 0.00172 0.00007 -0.00034 0.00566 3 R3 0.03268 0.18404 -0.00018 0.00873 4 R4 -0.65868 0.09463 0.00020 0.01472 5 R5 0.00000 0.00151 0.00034 0.01645 6 R6 -0.03253 -0.17946 -0.00001 0.01917 7 R7 -0.00143 0.00251 -0.00001 0.01941 8 R8 -0.00172 -0.00063 -0.00021 0.02090 9 R9 0.65903 -0.00429 -0.00011 0.02170 10 R10 -0.00172 0.00052 0.00017 0.02293 11 R11 -0.00143 0.00045 -0.00009 0.02513 12 R12 -0.03254 0.19560 0.00010 0.02736 13 R13 0.00000 0.00004 0.00001 0.03360 14 R14 0.03247 -0.17295 -0.00008 0.04468 15 R15 0.00143 0.00165 -0.00013 0.04813 16 R16 0.00173 -0.00155 -0.00026 0.05213 17 A1 -0.01564 -0.01071 0.00000 0.06415 18 A2 -0.01441 -0.01523 0.00002 0.06945 19 A3 0.00900 0.06058 0.00015 0.07062 20 A4 -0.00321 -0.12209 -0.00003 0.07132 21 A5 -0.01699 -0.05358 -0.00010 0.07511 22 A6 0.07327 0.23821 0.00004 0.08899 23 A7 0.00842 -0.05600 -0.00076 0.11334 24 A8 0.00002 0.03063 -0.00111 0.12626 25 A9 -0.00839 0.02091 0.00006 0.14051 26 A10 0.01484 -0.00332 -0.00043 0.14279 27 A11 0.00208 0.11796 -0.00012 0.14919 28 A12 -0.07335 -0.24069 0.00084 0.27494 29 A13 0.01564 -0.00163 0.00011 0.37847 30 A14 -0.00899 -0.02246 -0.00004 0.37979 31 A15 0.01682 0.05287 -0.00004 0.38308 32 A16 0.01704 -0.00815 0.00000 0.38359 33 A17 -0.00901 0.02409 -0.00019 0.38605 34 A18 -0.07331 0.25657 -0.00005 0.38612 35 A19 0.01574 -0.00840 0.00006 0.38708 36 A20 0.00281 -0.13212 0.00003 0.38775 37 A21 0.01452 -0.02352 -0.00006 0.38793 38 A22 -0.00851 -0.04397 -0.00017 0.38947 39 A23 0.00002 0.01071 -0.00019 0.40209 40 A24 0.00849 0.03412 0.00006 0.40523 41 A25 0.07341 -0.24532 0.00076 0.49678 42 A26 0.00916 -0.05335 0.00076 0.53612 43 A27 -0.01690 0.08907 0.000001000.00000 44 A28 -0.01488 -0.00729 0.000001000.00000 45 A29 -0.00227 0.10673 0.000001000.00000 46 A30 -0.01570 0.00968 0.000001000.00000 47 D1 0.00922 0.11699 0.000001000.00000 48 D2 0.01072 0.12731 0.000001000.00000 49 D3 -0.05577 -0.15255 0.000001000.00000 50 D4 -0.05428 -0.14223 0.000001000.00000 51 D5 -0.06314 -0.13745 0.000001000.00000 52 D6 -0.06165 -0.12712 0.000001000.00000 53 D7 0.03898 -0.00365 0.000001000.00000 54 D8 0.00005 0.07279 0.000001000.00000 55 D9 -0.04848 0.14203 0.000001000.00000 56 D10 0.08785 -0.01360 0.000001000.00000 57 D11 0.04891 0.06284 0.000001000.00000 58 D12 0.00038 0.13208 0.000001000.00000 59 D13 -0.00037 -0.11410 0.000001000.00000 60 D14 -0.03930 -0.03766 0.000001000.00000 61 D15 -0.08784 0.03158 0.000001000.00000 62 D16 0.01113 0.03951 0.000001000.00000 63 D17 -0.05353 -0.16671 0.000001000.00000 64 D18 -0.06162 -0.15092 0.000001000.00000 65 D19 0.00931 0.06500 0.000001000.00000 66 D20 -0.05535 -0.14122 0.000001000.00000 67 D21 -0.06344 -0.12544 0.000001000.00000 68 D22 -0.08780 -0.01519 0.000001000.00000 69 D23 -0.03908 0.00243 0.000001000.00000 70 D24 0.00021 -0.09749 0.000001000.00000 71 D25 -0.04884 0.04545 0.000001000.00000 72 D26 -0.00012 0.06306 0.000001000.00000 73 D27 0.03917 -0.03685 0.000001000.00000 74 D28 -0.00040 0.08873 0.000001000.00000 75 D29 0.04832 0.10634 0.000001000.00000 76 D30 0.08761 0.00643 0.000001000.00000 77 D31 0.06311 -0.12287 0.000001000.00000 78 D32 0.06142 -0.13226 0.000001000.00000 79 D33 0.05573 -0.19895 0.000001000.00000 80 D34 0.05405 -0.20835 0.000001000.00000 81 D35 -0.00922 0.10005 0.000001000.00000 82 D36 -0.01091 0.09065 0.000001000.00000 83 D37 0.06179 -0.16345 0.000001000.00000 84 D38 -0.01083 0.06807 0.000001000.00000 85 D39 0.05377 -0.13250 0.000001000.00000 86 D40 0.06349 -0.15732 0.000001000.00000 87 D41 -0.00913 0.07421 0.000001000.00000 88 D42 0.05547 -0.12637 0.000001000.00000 RFO step: Lambda0=2.888636716D-05 Lambda=-6.22414594D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01052733 RMS(Int)= 0.00005647 Iteration 2 RMS(Cart)= 0.00005753 RMS(Int)= 0.00002212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03030 0.00004 0.00000 -0.00032 -0.00032 2.02998 R2 2.03338 0.00004 0.00000 0.00005 0.00005 2.03343 R3 2.62705 0.00043 0.00000 -0.00153 -0.00151 2.62555 R4 5.94322 -0.00026 0.00000 0.00098 0.00096 5.94418 R5 2.03308 0.00000 0.00000 -0.00004 -0.00004 2.03304 R6 2.62415 -0.00058 0.00000 0.00172 0.00175 2.62590 R7 2.02997 -0.00004 0.00000 -0.00001 -0.00001 2.02996 R8 2.03356 -0.00006 0.00000 -0.00028 -0.00028 2.03327 R9 5.94877 -0.00039 0.00000 -0.00492 -0.00494 5.94383 R10 2.03334 0.00006 0.00000 0.00008 0.00008 2.03342 R11 2.03021 0.00002 0.00000 -0.00009 -0.00009 2.03012 R12 2.62723 0.00088 0.00000 -0.00199 -0.00196 2.62527 R13 2.03306 -0.00002 0.00000 -0.00001 -0.00001 2.03305 R14 2.62355 0.00020 0.00000 0.00281 0.00283 2.62638 R15 2.03011 -0.00007 0.00000 -0.00006 -0.00006 2.03005 R16 2.03355 -0.00002 0.00000 -0.00029 -0.00029 2.03326 A1 1.98318 0.00031 0.00000 0.00475 0.00476 1.98794 A2 2.07231 0.00016 0.00000 0.00358 0.00358 2.07589 A3 1.69001 -0.00012 0.00000 0.00590 0.00590 1.69592 A4 2.07808 -0.00053 0.00000 -0.00397 -0.00403 2.07405 A5 2.46422 -0.00036 0.00000 -0.01254 -0.01255 2.45167 A6 1.01067 0.00063 0.00000 -0.00140 -0.00140 1.00927 A7 2.06263 -0.00016 0.00000 0.00022 0.00019 2.06283 A8 2.10448 -0.00001 0.00000 -0.00319 -0.00315 2.10134 A9 2.06229 0.00010 0.00000 0.00096 0.00093 2.06322 A10 2.07700 -0.00009 0.00000 -0.00338 -0.00335 2.07365 A11 2.07381 0.00059 0.00000 0.00270 0.00261 2.07642 A12 1.00354 -0.00086 0.00000 0.00724 0.00722 1.01076 A13 1.98714 -0.00011 0.00000 0.00046 0.00050 1.98764 A14 1.70468 -0.00027 0.00000 -0.01432 -0.01432 1.69036 A15 2.44637 0.00047 0.00000 0.01024 0.01022 2.45659 A16 2.45967 -0.00019 0.00000 -0.00855 -0.00855 2.45113 A17 1.69077 0.00001 0.00000 0.00849 0.00850 1.69927 A18 1.01200 0.00042 0.00000 -0.00665 -0.00666 1.00534 A19 1.98525 0.00008 0.00000 0.00079 0.00081 1.98606 A20 2.07712 -0.00030 0.00000 -0.00049 -0.00055 2.07658 A21 2.07257 0.00012 0.00000 0.00302 0.00303 2.07560 A22 2.06294 -0.00030 0.00000 -0.00074 -0.00076 2.06218 A23 2.10194 0.00042 0.00000 0.00207 0.00211 2.10405 A24 2.06370 -0.00010 0.00000 -0.00173 -0.00175 2.06195 A25 1.00631 -0.00115 0.00000 0.00033 0.00033 1.00663 A26 1.70313 -0.00008 0.00000 -0.00860 -0.00859 1.69454 A27 2.44842 0.00043 0.00000 0.00521 0.00519 2.45361 A28 2.07498 -0.00005 0.00000 -0.00071 -0.00072 2.07426 A29 2.07308 0.00081 0.00000 0.00511 0.00509 2.07817 A30 1.98744 -0.00027 0.00000 -0.00070 -0.00070 1.98674 D1 -2.86981 -0.00010 0.00000 0.00095 0.00097 -2.86884 D2 0.62446 0.00008 0.00000 0.00709 0.00708 0.63154 D3 -0.32409 -0.00009 0.00000 0.01037 0.01035 -0.31373 D4 -3.11300 0.00009 0.00000 0.01650 0.01647 -3.09653 D5 2.02736 -0.00025 0.00000 -0.00347 -0.00347 2.02389 D6 -0.76156 -0.00006 0.00000 0.00266 0.00265 -0.75891 D7 1.05947 -0.00021 0.00000 -0.01270 -0.01270 1.04677 D8 -3.13790 0.00002 0.00000 -0.00801 -0.00801 3.13728 D9 -0.64119 -0.00003 0.00000 -0.01894 -0.01895 -0.66014 D10 -1.42702 -0.00006 0.00000 -0.01437 -0.01435 -1.44138 D11 0.65880 0.00017 0.00000 -0.00968 -0.00966 0.64914 D12 -3.12768 0.00012 0.00000 -0.02061 -0.02060 3.13491 D13 -3.13347 -0.00008 0.00000 -0.01195 -0.01196 3.13776 D14 -1.04765 0.00014 0.00000 -0.00725 -0.00726 -1.05491 D15 1.44906 0.00010 0.00000 -0.01819 -0.01820 1.43086 D16 -0.63227 0.00022 0.00000 0.00515 0.00514 -0.62713 D17 3.09592 -0.00045 0.00000 0.00539 0.00543 3.10135 D18 0.76543 -0.00067 0.00000 -0.00700 -0.00700 0.75843 D19 2.86193 0.00045 0.00000 0.01142 0.01141 2.87333 D20 0.30693 -0.00021 0.00000 0.01167 0.01170 0.31863 D21 -2.02356 -0.00044 0.00000 -0.00072 -0.00074 -2.02429 D22 -1.42567 -0.00013 0.00000 -0.01047 -0.01042 -1.43609 D23 1.05923 -0.00026 0.00000 -0.00545 -0.00542 1.05381 D24 -3.13418 -0.00021 0.00000 -0.00591 -0.00590 -3.14008 D25 0.66213 0.00012 0.00000 -0.00663 -0.00661 0.65552 D26 -3.13615 0.00000 0.00000 -0.00161 -0.00161 -3.13776 D27 -1.04638 0.00004 0.00000 -0.00208 -0.00209 -1.04847 D28 -3.12540 0.00012 0.00000 -0.01804 -0.01806 3.13973 D29 -0.64049 -0.00001 0.00000 -0.01303 -0.01305 -0.65355 D30 1.44928 0.00003 0.00000 -0.01349 -0.01353 1.43575 D31 2.02818 -0.00028 0.00000 -0.00841 -0.00840 2.01978 D32 -0.75844 -0.00032 0.00000 -0.00677 -0.00676 -0.76520 D33 -0.31837 -0.00023 0.00000 0.00269 0.00268 -0.31569 D34 -3.10499 -0.00027 0.00000 0.00433 0.00431 -3.10068 D35 -2.86725 -0.00008 0.00000 -0.00358 -0.00357 -2.87082 D36 0.62932 -0.00012 0.00000 -0.00194 -0.00194 0.62738 D37 0.76322 -0.00040 0.00000 0.00151 0.00151 0.76473 D38 -0.63572 0.00044 0.00000 0.01246 0.01246 -0.62326 D39 3.09684 -0.00035 0.00000 0.00598 0.00599 3.10284 D40 -2.02325 -0.00040 0.00000 0.00295 0.00295 -2.02030 D41 2.86099 0.00044 0.00000 0.01390 0.01390 2.87489 D42 0.31037 -0.00035 0.00000 0.00742 0.00743 0.31780 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.037544 0.001800 NO RMS Displacement 0.010528 0.001200 NO Predicted change in Energy=-1.683957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814954 1.276393 -0.422385 2 1 0 -1.777373 0.803923 -0.489177 3 1 0 -0.719346 2.158840 -1.030673 4 6 0 -0.114833 1.209426 0.775832 5 1 0 0.710120 1.884591 0.920874 6 6 0 -0.172219 0.064148 1.560651 7 1 0 -1.095054 -0.483382 1.610766 8 1 0 0.408557 0.022772 2.465461 9 6 0 0.172326 -0.066424 -1.563033 10 1 0 -0.413533 -0.025651 -2.464682 11 1 0 1.097347 0.476650 -1.622295 12 6 0 0.112412 -1.207189 -0.772440 13 1 0 -0.716582 -1.878557 -0.911984 14 6 0 0.817486 -1.275922 0.423282 15 1 0 1.780103 -0.803113 0.485258 16 1 0 0.725534 -2.156602 1.034535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.076043 1.802343 0.000000 4 C 1.389381 2.128080 2.128447 0.000000 5 H 2.121344 3.056749 2.434569 1.075840 0.000000 6 C 2.411447 2.706581 3.376691 1.389567 2.121756 7 H 2.703511 2.555871 3.754957 2.126863 3.056452 8 H 3.377603 3.757443 4.249460 2.130007 2.437839 9 C 2.019643 2.389978 2.455665 2.679654 3.203978 10 H 2.455083 2.539856 2.630951 3.480742 4.046431 11 H 2.395051 3.107263 2.545615 2.785203 2.932567 12 C 2.674084 2.774184 3.476875 2.879031 3.575426 13 H 3.194228 2.915432 4.039143 3.570220 4.422231 14 C 3.145524 3.448424 4.034034 2.677772 3.201244 15 H 3.447098 4.023398 4.161546 2.779484 2.925470 16 H 4.034993 4.165447 4.997580 3.478978 4.042820 6 7 8 9 10 6 C 0.000000 7 H 1.074209 0.000000 8 H 1.075963 1.802094 0.000000 9 C 3.145340 3.442834 4.036400 0.000000 10 H 4.033559 4.157315 4.998448 1.076040 0.000000 11 H 3.451536 4.022558 4.170155 1.074294 1.801299 12 C 2.672195 2.767949 3.476279 1.389234 2.129866 13 H 3.191294 2.907580 4.035855 2.120813 2.436385 14 C 2.017154 2.386639 2.454450 2.413413 3.379189 15 H 2.391689 3.104114 2.546454 2.706133 3.757477 16 H 2.452445 2.538945 2.626346 3.379681 4.252404 11 12 13 14 15 11 H 0.000000 12 C 2.127831 0.000000 13 H 3.056450 1.075844 0.000000 14 C 2.708176 1.389822 2.121195 0.000000 15 H 2.558463 2.127505 3.056519 1.074254 0.000000 16 H 3.759124 2.131306 2.438431 1.075957 1.801598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975274 -1.206348 -0.255738 2 1 0 0.819868 -1.280908 -1.316035 3 1 0 1.298595 -2.124383 0.203113 4 6 0 1.414604 -0.000357 0.276196 5 1 0 1.808930 0.000022 1.277165 6 6 0 0.974881 1.205099 -0.257110 7 1 0 0.816192 1.274961 -1.317233 8 1 0 1.300175 2.125072 0.196244 9 6 0 -0.978326 -1.206194 0.256515 10 1 0 -1.300977 -2.124621 -0.202016 11 1 0 -0.828856 -1.280755 1.317744 12 6 0 -1.410597 0.001068 -0.277929 13 1 0 -1.797790 0.002225 -1.281682 14 6 0 -0.975355 1.207217 0.258145 15 1 0 -0.822449 1.277699 1.319122 16 1 0 -1.296578 2.127778 -0.196899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906268 4.0378759 2.4731052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7999129518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000122 -0.000247 -0.005063 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312850 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 0.000196165 0.000771137 0.000165841 2 1 0.000017998 0.000067635 0.000015296 3 1 -0.000345620 -0.000022267 -0.000121539 4 6 0.000236861 -0.000600724 -0.000629726 5 1 -0.000038625 0.000010268 0.000045277 6 6 -0.000025817 -0.000042090 0.000232029 7 1 -0.000082960 0.000134259 0.000326322 8 1 -0.000112369 -0.000068879 0.000119995 9 6 0.000028666 -0.000397905 0.000104860 10 1 0.000032063 -0.000037931 0.000010215 11 1 -0.000074201 0.000105922 0.000240645 12 6 0.000304119 -0.000221586 -0.000026312 13 1 0.000023822 -0.000078536 -0.000058725 14 6 -0.000226337 0.000538403 -0.000236908 15 1 0.000056855 -0.000052116 -0.000024268 16 1 0.000009380 -0.000105589 -0.000163002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771137 RMS 0.000236224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533334 RMS 0.000169694 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17112 0.00308 0.00701 0.01424 0.01728 Eigenvalues --- 0.01864 0.01908 0.02048 0.02231 0.02287 Eigenvalues --- 0.02537 0.02901 0.03458 0.04478 0.04692 Eigenvalues --- 0.05248 0.06410 0.06944 0.07115 0.07169 Eigenvalues --- 0.07637 0.08836 0.11096 0.12945 0.14041 Eigenvalues --- 0.14352 0.15122 0.27820 0.37854 0.37979 Eigenvalues --- 0.38309 0.38360 0.38608 0.38612 0.38708 Eigenvalues --- 0.38775 0.38795 0.38959 0.40218 0.40530 Eigenvalues --- 0.49905 0.537601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A25 A6 A12 D34 1 0.25655 -0.24725 0.24617 -0.23483 -0.21580 D33 R12 R3 R6 R14 1 -0.20780 0.19541 0.18323 -0.18154 -0.17251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00143 0.00093 -0.00030 -0.17112 2 R2 0.00172 -0.00038 -0.00016 0.00308 3 R3 0.03236 0.18323 -0.00007 0.00701 4 R4 -0.65889 0.11187 0.00019 0.01424 5 R5 0.00000 0.00147 -0.00013 0.01728 6 R6 -0.03237 -0.18154 -0.00016 0.01864 7 R7 -0.00143 0.00196 0.00008 0.01908 8 R8 -0.00172 -0.00103 -0.00001 0.02048 9 R9 0.65885 0.01200 0.00005 0.02231 10 R10 -0.00172 0.00019 0.00004 0.02287 11 R11 -0.00143 0.00067 -0.00028 0.02537 12 R12 -0.03268 0.19541 -0.00037 0.02901 13 R13 0.00000 -0.00039 -0.00041 0.03458 14 R14 0.03266 -0.17251 -0.00032 0.04478 15 R15 0.00143 0.00134 0.00011 0.04692 16 R16 0.00172 -0.00205 0.00000 0.05248 17 A1 -0.01576 -0.00722 0.00001 0.06410 18 A2 -0.01461 -0.01667 -0.00003 0.06944 19 A3 0.00899 0.04426 -0.00004 0.07115 20 A4 -0.00222 -0.12025 -0.00036 0.07169 21 A5 -0.01695 -0.04501 -0.00033 0.07637 22 A6 0.07314 0.24617 0.00014 0.08836 23 A7 0.00867 -0.05330 0.00002 0.11096 24 A8 -0.00005 0.02406 0.00074 0.12945 25 A9 -0.00863 0.02403 0.00002 0.14041 26 A10 0.01441 -0.00438 0.00031 0.14352 27 A11 0.00248 0.11569 0.00002 0.15122 28 A12 -0.07314 -0.23483 -0.00010 0.27820 29 A13 0.01576 0.00679 -0.00003 0.37854 30 A14 -0.00895 -0.02739 0.00006 0.37979 31 A15 0.01701 0.04379 0.00006 0.38309 32 A16 0.01702 -0.00473 0.00006 0.38360 33 A17 -0.00896 0.01739 0.00004 0.38608 34 A18 -0.07343 0.25655 0.00003 0.38612 35 A19 0.01563 -0.00877 0.00005 0.38708 36 A20 0.00240 -0.12521 0.00000 0.38775 37 A21 0.01457 -0.02518 0.00009 0.38795 38 A22 -0.00852 -0.04435 0.00004 0.38959 39 A23 0.00003 0.01052 0.00012 0.40218 40 A24 0.00850 0.03424 0.00009 0.40530 41 A25 0.07344 -0.24725 -0.00040 0.49905 42 A26 0.00889 -0.04321 -0.00084 0.53760 43 A27 -0.01708 0.06504 0.000001000.00000 44 A28 -0.01437 -0.00808 0.000001000.00000 45 A29 -0.00250 0.11026 0.000001000.00000 46 A30 -0.01565 0.01509 0.000001000.00000 47 D1 0.00916 0.10913 0.000001000.00000 48 D2 0.01092 0.12067 0.000001000.00000 49 D3 -0.05553 -0.15667 0.000001000.00000 50 D4 -0.05377 -0.14513 0.000001000.00000 51 D5 -0.06339 -0.13007 0.000001000.00000 52 D6 -0.06163 -0.11853 0.000001000.00000 53 D7 0.03918 -0.00277 0.000001000.00000 54 D8 -0.00003 0.07002 0.000001000.00000 55 D9 -0.04859 0.12885 0.000001000.00000 56 D10 0.08764 -0.00053 0.000001000.00000 57 D11 0.04843 0.07227 0.000001000.00000 58 D12 -0.00013 0.13109 0.000001000.00000 59 D13 0.00001 -0.10472 0.000001000.00000 60 D14 -0.03920 -0.03192 0.000001000.00000 61 D15 -0.08776 0.02690 0.000001000.00000 62 D16 0.01085 0.04641 0.000001000.00000 63 D17 -0.05396 -0.17142 0.000001000.00000 64 D18 -0.06152 -0.14662 0.000001000.00000 65 D19 0.00913 0.07350 0.000001000.00000 66 D20 -0.05568 -0.14433 0.000001000.00000 67 D21 -0.06324 -0.11953 0.000001000.00000 68 D22 -0.08782 0.00940 0.000001000.00000 69 D23 -0.03926 0.01760 0.000001000.00000 70 D24 -0.00017 -0.07886 0.000001000.00000 71 D25 -0.04848 0.07399 0.000001000.00000 72 D26 0.00007 0.08219 0.000001000.00000 73 D27 0.03916 -0.01427 0.000001000.00000 74 D28 0.00006 0.10906 0.000001000.00000 75 D29 0.04862 0.11726 0.000001000.00000 76 D30 0.08770 0.02080 0.000001000.00000 77 D31 0.06345 -0.12916 0.000001000.00000 78 D32 0.06175 -0.13716 0.000001000.00000 79 D33 0.05560 -0.20780 0.000001000.00000 80 D34 0.05390 -0.21580 0.000001000.00000 81 D35 -0.00923 0.08666 0.000001000.00000 82 D36 -0.01094 0.07866 0.000001000.00000 83 D37 0.06164 -0.14860 0.000001000.00000 84 D38 -0.01092 0.07171 0.000001000.00000 85 D39 0.05400 -0.14880 0.000001000.00000 86 D40 0.06333 -0.14094 0.000001000.00000 87 D41 -0.00923 0.07937 0.000001000.00000 88 D42 0.05569 -0.14114 0.000001000.00000 RFO step: Lambda0=5.200612930D-07 Lambda=-4.00921994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00981155 RMS(Int)= 0.00006037 Iteration 2 RMS(Cart)= 0.00007870 RMS(Int)= 0.00002229 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 -0.00005 0.00000 -0.00011 -0.00011 2.02987 R2 2.03343 0.00002 0.00000 0.00005 0.00005 2.03347 R3 2.62555 -0.00001 0.00000 0.00055 0.00058 2.62613 R4 5.94418 0.00022 0.00000 0.00238 0.00237 5.94655 R5 2.03304 -0.00002 0.00000 0.00024 0.00024 2.03328 R6 2.62590 0.00032 0.00000 -0.00032 -0.00029 2.62561 R7 2.02996 0.00002 0.00000 0.00025 0.00025 2.03021 R8 2.03327 0.00004 0.00000 0.00014 0.00014 2.03341 R9 5.94383 0.00017 0.00000 0.00961 0.00957 5.95340 R10 2.03342 -0.00003 0.00000 -0.00024 -0.00024 2.03318 R11 2.03012 -0.00002 0.00000 -0.00026 -0.00026 2.02986 R12 2.62527 -0.00053 0.00000 0.00086 0.00088 2.62615 R13 2.03305 0.00004 0.00000 -0.00003 -0.00003 2.03302 R14 2.62638 -0.00053 0.00000 -0.00177 -0.00174 2.62465 R15 2.03005 0.00003 0.00000 0.00002 0.00002 2.03007 R16 2.03326 -0.00001 0.00000 -0.00012 -0.00012 2.03314 A1 1.98794 -0.00018 0.00000 -0.00171 -0.00168 1.98626 A2 2.07589 -0.00009 0.00000 0.00270 0.00272 2.07861 A3 1.69592 0.00014 0.00000 0.01177 0.01177 1.70769 A4 2.07405 0.00027 0.00000 -0.00099 -0.00106 2.07299 A5 2.45167 0.00007 0.00000 -0.00667 -0.00670 2.44497 A6 1.00927 -0.00024 0.00000 -0.00702 -0.00700 1.00227 A7 2.06283 -0.00014 0.00000 -0.00367 -0.00368 2.05914 A8 2.10134 0.00039 0.00000 0.00955 0.00956 2.11090 A9 2.06322 -0.00015 0.00000 -0.00387 -0.00388 2.05934 A10 2.07365 0.00009 0.00000 0.00251 0.00250 2.07615 A11 2.07642 0.00001 0.00000 0.00232 0.00233 2.07875 A12 1.01076 -0.00004 0.00000 -0.00706 -0.00704 1.00372 A13 1.98764 -0.00018 0.00000 -0.00216 -0.00217 1.98547 A14 1.69036 0.00030 0.00000 0.00196 0.00198 1.69234 A15 2.45659 -0.00008 0.00000 0.00145 0.00144 2.45803 A16 2.45113 0.00011 0.00000 -0.00001 -0.00001 2.45112 A17 1.69927 -0.00027 0.00000 -0.00562 -0.00563 1.69364 A18 1.00534 0.00017 0.00000 0.00493 0.00494 1.01027 A19 1.98606 0.00012 0.00000 0.00295 0.00295 1.98900 A20 2.07658 -0.00004 0.00000 -0.00060 -0.00060 2.07597 A21 2.07560 -0.00008 0.00000 -0.00177 -0.00176 2.07383 A22 2.06218 0.00012 0.00000 0.00263 0.00260 2.06478 A23 2.10405 -0.00030 0.00000 -0.00682 -0.00675 2.09730 A24 2.06195 0.00015 0.00000 0.00328 0.00324 2.06519 A25 1.00663 0.00042 0.00000 0.00691 0.00690 1.01353 A26 1.69454 -0.00016 0.00000 -0.01560 -0.01559 1.67894 A27 2.45361 0.00007 0.00000 0.00977 0.00975 2.46336 A28 2.07426 0.00005 0.00000 -0.00216 -0.00212 2.07214 A29 2.07817 -0.00028 0.00000 0.00194 0.00185 2.08003 A30 1.98674 0.00007 0.00000 0.00150 0.00153 1.98827 D1 -2.86884 0.00004 0.00000 -0.00051 -0.00050 -2.86934 D2 0.63154 -0.00021 0.00000 -0.00589 -0.00589 0.62565 D3 -0.31373 0.00000 0.00000 -0.00106 -0.00108 -0.31482 D4 -3.09653 -0.00026 0.00000 -0.00644 -0.00648 -3.10301 D5 2.02389 -0.00005 0.00000 -0.00979 -0.00979 2.01410 D6 -0.75891 -0.00030 0.00000 -0.01516 -0.01519 -0.77410 D7 1.04677 0.00002 0.00000 -0.00517 -0.00515 1.04161 D8 3.13728 0.00009 0.00000 0.00098 0.00098 3.13826 D9 -0.66014 0.00004 0.00000 -0.01164 -0.01166 -0.67180 D10 -1.44138 0.00001 0.00000 -0.01457 -0.01453 -1.45591 D11 0.64914 0.00008 0.00000 -0.00842 -0.00840 0.64074 D12 3.13491 0.00003 0.00000 -0.02104 -0.02104 3.11386 D13 3.13776 -0.00012 0.00000 -0.00810 -0.00811 3.12965 D14 -1.05491 -0.00005 0.00000 -0.00195 -0.00198 -1.05689 D15 1.43086 -0.00010 0.00000 -0.01457 -0.01462 1.41624 D16 -0.62713 0.00003 0.00000 0.00998 0.01000 -0.61713 D17 3.10135 0.00024 0.00000 0.00581 0.00583 3.10717 D18 0.75843 0.00035 0.00000 0.00602 0.00603 0.76446 D19 2.87333 -0.00022 0.00000 0.00457 0.00457 2.87790 D20 0.31863 -0.00001 0.00000 0.00040 0.00039 0.31902 D21 -2.02429 0.00009 0.00000 0.00060 0.00060 -2.02370 D22 -1.43609 0.00005 0.00000 -0.00760 -0.00760 -1.44369 D23 1.05381 -0.00006 0.00000 -0.01273 -0.01273 1.04109 D24 -3.14008 -0.00002 0.00000 -0.01223 -0.01222 3.13088 D25 0.65552 -0.00004 0.00000 -0.00432 -0.00432 0.65120 D26 -3.13776 -0.00014 0.00000 -0.00945 -0.00945 3.13598 D27 -1.04847 -0.00010 0.00000 -0.00894 -0.00894 -1.05741 D28 3.13973 0.00003 0.00000 -0.00265 -0.00265 3.13708 D29 -0.65355 -0.00007 0.00000 -0.00778 -0.00778 -0.66132 D30 1.43575 -0.00003 0.00000 -0.00727 -0.00727 1.42848 D31 2.01978 0.00012 0.00000 0.00000 0.00002 2.01980 D32 -0.76520 0.00017 0.00000 0.00213 0.00214 -0.76306 D33 -0.31569 -0.00005 0.00000 -0.00098 -0.00097 -0.31667 D34 -3.10068 0.00000 0.00000 0.00115 0.00115 -3.09953 D35 -2.87082 -0.00007 0.00000 -0.00301 -0.00301 -2.87383 D36 0.62738 -0.00002 0.00000 -0.00089 -0.00089 0.62649 D37 0.76473 -0.00017 0.00000 -0.01017 -0.01017 0.75457 D38 -0.62326 -0.00020 0.00000 0.00481 0.00481 -0.61845 D39 3.10284 0.00008 0.00000 0.00195 0.00199 3.10482 D40 -2.02030 -0.00011 0.00000 -0.00792 -0.00792 -2.02822 D41 2.87489 -0.00014 0.00000 0.00707 0.00706 2.88195 D42 0.31780 0.00013 0.00000 0.00421 0.00423 0.32204 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.032619 0.001800 NO RMS Displacement 0.009825 0.001200 NO Predicted change in Energy=-1.986247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812586 1.280925 -0.424322 2 1 0 -1.780056 0.819642 -0.495308 3 1 0 -0.707692 2.165242 -1.028394 4 6 0 -0.112707 1.202285 0.773684 5 1 0 0.719020 1.869625 0.917169 6 6 0 -0.179145 0.063216 1.566512 7 1 0 -1.103982 -0.481001 1.618593 8 1 0 0.399963 0.021614 2.472468 9 6 0 0.166926 -0.070263 -1.561982 10 1 0 -0.418659 -0.030884 -2.463718 11 1 0 1.088553 0.478828 -1.616002 12 6 0 0.113910 -1.214463 -0.775048 13 1 0 -0.709985 -1.891994 -0.914885 14 6 0 0.820166 -1.273370 0.419433 15 1 0 1.775590 -0.785852 0.478895 16 1 0 0.740676 -2.153647 1.032897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074160 0.000000 3 H 1.076068 1.801329 0.000000 4 C 1.389688 2.129979 2.128092 0.000000 5 H 2.119430 3.056622 2.430660 1.075965 0.000000 6 C 2.418157 2.717756 3.381037 1.389413 2.119306 7 H 2.713447 2.572416 3.763799 2.128368 3.056268 8 H 3.383420 3.767894 4.251832 2.131357 2.436369 9 C 2.019759 2.391750 2.459097 2.674493 3.195961 10 H 2.456656 2.539967 2.639444 3.477799 4.041862 11 H 2.382811 3.098552 2.532937 2.770743 2.913387 12 C 2.684840 2.793375 3.487352 2.879340 3.569504 13 H 3.212257 2.945177 4.058824 3.575272 4.421341 14 C 3.146780 3.461012 4.031700 2.669197 3.183769 15 H 3.433077 4.021107 4.140961 2.757763 2.891363 16 H 4.041336 4.186878 4.999949 3.472425 4.024994 6 7 8 9 10 6 C 0.000000 7 H 1.074340 0.000000 8 H 1.076036 1.800993 0.000000 9 C 3.150406 3.449633 4.042219 0.000000 10 H 4.038437 4.163836 5.003881 1.075912 0.000000 11 H 3.450824 4.023814 4.171185 1.074158 1.802808 12 C 2.683514 2.784016 3.486556 1.389701 2.129811 13 H 3.203431 2.926542 4.045744 2.122830 2.438746 14 C 2.025062 2.401703 2.463434 2.408359 3.375058 15 H 2.392659 3.111877 2.553171 2.695375 3.747489 16 H 2.458719 2.558035 2.630629 3.376844 4.251646 11 12 13 14 15 11 H 0.000000 12 C 2.127056 0.000000 13 H 3.057302 1.075827 0.000000 14 C 2.699115 1.388903 2.122372 0.000000 15 H 2.541658 2.125385 3.056837 1.074265 0.000000 16 H 3.750681 2.131564 2.442690 1.075893 1.802451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959460 -1.224747 -0.251069 2 1 0 0.810718 -1.307103 -1.311689 3 1 0 1.269898 -2.142837 0.216542 4 6 0 1.408188 -0.020100 0.276852 5 1 0 1.793531 -0.021541 1.281446 6 6 0 0.999078 1.193056 -0.262918 7 1 0 0.845949 1.265043 -1.323850 8 1 0 1.339396 2.108337 0.189075 9 6 0 -0.996783 -1.189853 0.250251 10 1 0 -1.334720 -2.102311 -0.208886 11 1 0 -0.840163 -1.266794 1.310141 12 6 0 -1.416733 0.024782 -0.278496 13 1 0 -1.809899 0.036556 -1.279838 14 6 0 -0.956383 1.218134 0.262837 15 1 0 -0.790831 1.274354 1.322778 16 1 0 -1.264837 2.148666 -0.180460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880942 4.0303725 2.4697658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6995425399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000130 0.000193 0.007746 Ang= -0.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619271573 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000142251 -0.001090203 0.000256452 2 1 -0.000069562 -0.000094297 0.000389924 3 1 -0.000005794 -0.000198696 -0.000199048 4 6 -0.000239644 0.000391225 0.001247605 5 1 -0.000051753 0.000133463 0.000122674 6 6 -0.000459925 0.000889809 -0.001446920 7 1 0.000140058 -0.000153284 -0.000357812 8 1 0.000323057 0.000059176 -0.000334213 9 6 -0.000256382 0.000684817 -0.000293002 10 1 0.000225260 0.000200167 -0.000199868 11 1 0.000221489 -0.000434282 -0.000599586 12 6 -0.000339095 0.001036078 0.001173332 13 1 0.000195004 -0.000088273 -0.000088800 14 6 0.000060422 -0.000872455 0.000198550 15 1 0.000064047 -0.000383971 0.000181053 16 1 0.000050566 -0.000079272 -0.000050339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446920 RMS 0.000495329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648571 RMS 0.000394946 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17518 -0.00639 0.00702 0.01338 0.01706 Eigenvalues --- 0.01882 0.01914 0.02043 0.02229 0.02316 Eigenvalues --- 0.02486 0.03122 0.04124 0.04593 0.05124 Eigenvalues --- 0.05256 0.06418 0.06957 0.07107 0.07587 Eigenvalues --- 0.07720 0.08818 0.11578 0.13672 0.14047 Eigenvalues --- 0.14377 0.15656 0.27958 0.37865 0.37981 Eigenvalues --- 0.38315 0.38361 0.38610 0.38613 0.38712 Eigenvalues --- 0.38779 0.38805 0.38962 0.40223 0.40594 Eigenvalues --- 0.49981 0.547391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A12 A6 A25 D34 1 0.26198 -0.24253 0.23997 -0.23870 -0.21075 D33 R12 R3 R6 R14 1 -0.20782 0.19588 0.18519 -0.17998 -0.17606 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.7920 Tangent TS vect // Eig F Eigenval 1 R1 0.00143 0.00320 -0.00047 0.04124 2 R2 0.00172 -0.00043 0.00000 -0.00639 3 R3 0.03254 -0.03022 0.00008 0.00702 4 R4 -0.65859 -0.44271 0.00015 0.01338 5 R5 0.00000 -0.00045 -0.00010 0.01706 6 R6 -0.03299 0.03465 0.00010 0.01882 7 R7 -0.00143 -0.00627 -0.00003 0.01914 8 R8 -0.00172 -0.00078 0.00005 0.02043 9 R9 0.65899 0.53125 -0.00013 0.02229 10 R10 -0.00172 -0.00166 -0.00010 0.02316 11 R11 -0.00143 -0.00192 -0.00009 0.02486 12 R12 -0.03219 0.02213 -0.00017 0.03122 13 R13 0.00000 0.00163 0.00053 -0.17518 14 R14 0.03264 -0.00619 -0.00015 0.04593 15 R15 0.00143 0.00630 0.00098 0.05124 16 R16 0.00173 0.00151 -0.00038 0.05256 17 A1 -0.01554 -0.10149 0.00016 0.06418 18 A2 -0.01483 0.02463 -0.00013 0.06957 19 A3 0.00883 0.04686 0.00010 0.07107 20 A4 -0.00222 0.08820 -0.00013 0.07587 21 A5 -0.01673 -0.03264 0.00107 0.07720 22 A6 0.07359 0.04549 0.00017 0.08818 23 A7 0.00827 0.02343 0.00049 0.11578 24 A8 0.00024 0.01483 0.00156 0.13672 25 A9 -0.00851 -0.02347 -0.00002 0.14047 26 A10 0.01427 -0.00447 0.00032 0.14377 27 A11 0.00275 -0.12162 -0.00132 0.15656 28 A12 -0.07347 -0.08314 -0.00008 0.27958 29 A13 0.01546 0.16327 -0.00035 0.37865 30 A14 -0.00852 -0.06395 -0.00008 0.37981 31 A15 0.01683 -0.00824 0.00017 0.38315 32 A16 0.01719 0.02173 0.00000 0.38361 33 A17 -0.00917 -0.01375 0.00004 0.38610 34 A18 -0.07312 -0.03721 0.00002 0.38613 35 A19 0.01585 -0.00618 0.00013 0.38712 36 A20 0.00219 0.00017 -0.00008 0.38779 37 A21 0.01440 0.03386 0.00023 0.38805 38 A22 -0.00843 -0.02103 0.00001 0.38962 39 A23 -0.00026 0.01475 0.00002 0.40223 40 A24 0.00874 -0.00718 -0.00089 0.40594 41 A25 0.07315 0.08034 -0.00034 0.49981 42 A26 0.00893 0.01974 0.00225 0.54739 43 A27 -0.01743 -0.05405 0.000001000.00000 44 A28 -0.01381 -0.02028 0.000001000.00000 45 A29 -0.00285 0.05041 0.000001000.00000 46 A30 -0.01576 -0.03931 0.000001000.00000 47 D1 0.00938 0.01146 0.000001000.00000 48 D2 0.01104 -0.03066 0.000001000.00000 49 D3 -0.05532 -0.00097 0.000001000.00000 50 D4 -0.05366 -0.04310 0.000001000.00000 51 D5 -0.06340 -0.06488 0.000001000.00000 52 D6 -0.06173 -0.10701 0.000001000.00000 53 D7 0.03931 -0.01138 0.000001000.00000 54 D8 -0.00043 -0.06770 0.000001000.00000 55 D9 -0.04901 -0.21282 0.000001000.00000 56 D10 0.08785 0.18950 0.000001000.00000 57 D11 0.04811 0.13318 0.000001000.00000 58 D12 -0.00047 -0.01195 0.000001000.00000 59 D13 0.00057 -0.02181 0.000001000.00000 60 D14 -0.03917 -0.07813 0.000001000.00000 61 D15 -0.08775 -0.22326 0.000001000.00000 62 D16 0.01120 0.09990 0.000001000.00000 63 D17 -0.05394 -0.02200 0.000001000.00000 64 D18 -0.06158 -0.04128 0.000001000.00000 65 D19 0.00958 0.04857 0.000001000.00000 66 D20 -0.05556 -0.07332 0.000001000.00000 67 D21 -0.06320 -0.09261 0.000001000.00000 68 D22 -0.08804 -0.17528 0.000001000.00000 69 D23 -0.03971 -0.18088 0.000001000.00000 70 D24 -0.00062 -0.12321 0.000001000.00000 71 D25 -0.04846 -0.11928 0.000001000.00000 72 D26 -0.00013 -0.12487 0.000001000.00000 73 D27 0.03896 -0.06720 0.000001000.00000 74 D28 0.00027 0.11793 0.000001000.00000 75 D29 0.04860 0.11233 0.000001000.00000 76 D30 0.08769 0.17000 0.000001000.00000 77 D31 0.06348 0.00784 0.000001000.00000 78 D32 0.06157 0.05101 0.000001000.00000 79 D33 0.05571 -0.01190 0.000001000.00000 80 D34 0.05380 0.03126 0.000001000.00000 81 D35 -0.00894 -0.06097 0.000001000.00000 82 D36 -0.01086 -0.01781 0.000001000.00000 83 D37 0.06193 -0.03468 0.000001000.00000 84 D38 -0.01056 -0.13162 0.000001000.00000 85 D39 0.05449 -0.10178 0.000001000.00000 86 D40 0.06348 0.01129 0.000001000.00000 87 D41 -0.00901 -0.08565 0.000001000.00000 88 D42 0.05604 -0.05581 0.000001000.00000 RFO step: Lambda0=4.124065564D-02 Lambda=-6.39355799D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.04298987 RMS(Int)= 0.00127730 Iteration 2 RMS(Cart)= 0.00168186 RMS(Int)= 0.00053508 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00053508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00008 0.00000 0.00125 0.00125 2.03112 R2 2.03347 -0.00005 0.00000 -0.00018 -0.00018 2.03330 R3 2.62613 -0.00048 0.00000 -0.01152 -0.01135 2.61478 R4 5.94655 -0.00002 0.00000 -0.17370 -0.17413 5.77242 R5 2.03328 0.00006 0.00000 -0.00017 -0.00017 2.03311 R6 2.62561 -0.00165 0.00000 0.01314 0.01340 2.63901 R7 2.03021 -0.00006 0.00000 -0.00248 -0.00248 2.02773 R8 2.03341 -0.00011 0.00000 -0.00032 -0.00032 2.03309 R9 5.95340 -0.00038 0.00000 0.20944 0.20947 6.16288 R10 2.03318 0.00005 0.00000 -0.00067 -0.00067 2.03251 R11 2.02986 0.00000 0.00000 -0.00076 -0.00076 2.02910 R12 2.62615 0.00122 0.00000 0.00919 0.00946 2.63562 R13 2.03302 -0.00008 0.00000 0.00064 0.00064 2.03366 R14 2.62465 0.00044 0.00000 -0.00284 -0.00268 2.62197 R15 2.03007 -0.00011 0.00000 0.00249 0.00249 2.03255 R16 2.03314 0.00003 0.00000 0.00057 0.00057 2.03371 A1 1.98626 0.00027 0.00000 -0.03986 -0.04031 1.94595 A2 2.07861 -0.00005 0.00000 0.00972 0.00934 2.08795 A3 1.70769 -0.00044 0.00000 0.01866 0.01817 1.72586 A4 2.07299 -0.00038 0.00000 0.03428 0.03484 2.10783 A5 2.44497 0.00011 0.00000 -0.01310 -0.01426 2.43072 A6 1.00227 0.00060 0.00000 0.01843 0.01886 1.02112 A7 2.05914 0.00046 0.00000 0.00912 0.00876 2.06790 A8 2.11090 -0.00099 0.00000 0.00588 0.00668 2.11758 A9 2.05934 0.00041 0.00000 -0.00916 -0.00970 2.04964 A10 2.07615 -0.00007 0.00000 -0.00175 -0.00276 2.07339 A11 2.07875 -0.00028 0.00000 -0.04755 -0.04769 2.03105 A12 1.00372 0.00048 0.00000 -0.03310 -0.03282 0.97090 A13 1.98547 0.00037 0.00000 0.06445 0.06473 2.05020 A14 1.69234 -0.00044 0.00000 -0.02581 -0.02567 1.66667 A15 2.45803 -0.00009 0.00000 -0.00301 -0.00570 2.45233 A16 2.45112 -0.00012 0.00000 0.00836 0.00811 2.45923 A17 1.69364 0.00064 0.00000 -0.00519 -0.00501 1.68863 A18 1.01027 -0.00038 0.00000 -0.01427 -0.01380 0.99647 A19 1.98900 -0.00038 0.00000 -0.00245 -0.00245 1.98655 A20 2.07597 0.00026 0.00000 -0.00009 -0.00016 2.07581 A21 2.07383 0.00002 0.00000 0.01322 0.01298 2.08682 A22 2.06478 -0.00027 0.00000 -0.00837 -0.00837 2.05640 A23 2.09730 0.00078 0.00000 0.00589 0.00574 2.10304 A24 2.06519 -0.00034 0.00000 -0.00274 -0.00269 2.06250 A25 1.01353 -0.00065 0.00000 0.03104 0.03120 1.04473 A26 1.67894 0.00062 0.00000 0.00725 0.00731 1.68625 A27 2.46336 -0.00020 0.00000 -0.02104 -0.02219 2.44117 A28 2.07214 -0.00008 0.00000 -0.00811 -0.00872 2.06341 A29 2.08003 0.00051 0.00000 0.02058 0.02189 2.10192 A30 1.98827 -0.00035 0.00000 -0.01550 -0.01608 1.97219 D1 -2.86934 0.00005 0.00000 0.00478 0.00504 -2.86430 D2 0.62565 0.00035 0.00000 -0.01190 -0.01186 0.61379 D3 -0.31482 -0.00015 0.00000 -0.00068 -0.00088 -0.31570 D4 -3.10301 0.00015 0.00000 -0.01736 -0.01778 -3.12079 D5 2.01410 0.00021 0.00000 -0.02590 -0.02544 1.98866 D6 -0.77410 0.00050 0.00000 -0.04258 -0.04234 -0.81644 D7 1.04161 0.00029 0.00000 -0.00508 -0.00548 1.03613 D8 3.13826 -0.00006 0.00000 -0.02693 -0.02702 3.11124 D9 -0.67180 0.00011 0.00000 -0.08482 -0.08460 -0.75640 D10 -1.45591 0.00041 0.00000 0.07376 0.07331 -1.38260 D11 0.64074 0.00005 0.00000 0.05192 0.05177 0.69251 D12 3.11386 0.00022 0.00000 -0.00597 -0.00582 3.10805 D13 3.12965 0.00040 0.00000 -0.00941 -0.00937 3.12028 D14 -1.05689 0.00005 0.00000 -0.03125 -0.03091 -1.08780 D15 1.41624 0.00021 0.00000 -0.08915 -0.08849 1.32774 D16 -0.61713 -0.00018 0.00000 0.04001 0.03964 -0.57749 D17 3.10717 -0.00035 0.00000 -0.00899 -0.00752 3.09966 D18 0.76446 -0.00041 0.00000 -0.01669 -0.01726 0.74720 D19 2.87790 0.00011 0.00000 0.01975 0.01933 2.89723 D20 0.31902 -0.00006 0.00000 -0.02925 -0.02783 0.29119 D21 -2.02370 -0.00012 0.00000 -0.03696 -0.03757 -2.06127 D22 -1.44369 0.00002 0.00000 -0.06918 -0.06940 -1.51310 D23 1.04109 0.00028 0.00000 -0.07128 -0.07159 0.96949 D24 3.13088 -0.00003 0.00000 -0.04894 -0.04934 3.08155 D25 0.65120 0.00013 0.00000 -0.04661 -0.04604 0.60516 D26 3.13598 0.00039 0.00000 -0.04871 -0.04823 3.08774 D27 -1.05741 0.00008 0.00000 -0.02637 -0.02598 -1.08339 D28 3.13708 -0.00011 0.00000 0.04625 0.04601 -3.10009 D29 -0.66132 0.00016 0.00000 0.04415 0.04382 -0.61750 D30 1.42848 -0.00016 0.00000 0.06649 0.06608 1.49455 D31 2.01980 -0.00020 0.00000 0.00253 0.00245 2.02225 D32 -0.76306 -0.00066 0.00000 0.01929 0.01911 -0.74396 D33 -0.31667 0.00009 0.00000 -0.00512 -0.00520 -0.32187 D34 -3.09953 -0.00038 0.00000 0.01163 0.01146 -3.08808 D35 -2.87383 0.00040 0.00000 -0.02391 -0.02389 -2.89772 D36 0.62649 -0.00007 0.00000 -0.00716 -0.00723 0.61926 D37 0.75457 0.00074 0.00000 -0.01380 -0.01421 0.74036 D38 -0.61845 0.00027 0.00000 -0.05095 -0.05080 -0.66926 D39 3.10482 0.00023 0.00000 -0.04027 -0.04005 3.06478 D40 -2.02822 0.00026 0.00000 0.00409 0.00365 -2.02456 D41 2.88195 -0.00020 0.00000 -0.03306 -0.03295 2.84900 D42 0.32204 -0.00025 0.00000 -0.02238 -0.02219 0.29985 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.118901 0.001800 NO RMS Displacement 0.043807 0.001200 NO Predicted change in Energy= 3.383164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771828 1.249121 -0.402292 2 1 0 -1.746829 0.805992 -0.493100 3 1 0 -0.668752 2.109353 -1.040334 4 6 0 -0.097445 1.177466 0.803796 5 1 0 0.741336 1.832313 0.962310 6 6 0 -0.203383 0.056163 1.629431 7 1 0 -1.130704 -0.483238 1.652144 8 1 0 0.385994 0.067999 2.529422 9 6 0 0.151665 -0.069591 -1.609998 10 1 0 -0.429799 -0.053682 -2.514692 11 1 0 1.049847 0.516565 -1.661395 12 6 0 0.118627 -1.209167 -0.806574 13 1 0 -0.696332 -1.898154 -0.945383 14 6 0 0.805458 -1.241176 0.398564 15 1 0 1.769560 -0.766833 0.447349 16 1 0 0.722576 -2.093226 1.050741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074820 0.000000 3 H 1.075974 1.777769 0.000000 4 C 1.383681 2.130821 2.143739 0.000000 5 H 2.119414 3.059823 2.464890 1.075874 0.000000 6 C 2.423670 2.729397 3.399971 1.396502 2.119493 7 H 2.711193 2.577556 3.766213 2.131961 3.056498 8 H 3.366088 3.772163 4.245324 2.107705 2.386402 9 C 2.012559 2.370314 2.396956 2.728297 3.252955 10 H 2.505298 2.561337 2.628603 3.555074 4.125297 11 H 2.332483 3.044680 2.424102 2.798255 2.951304 12 C 2.645663 2.763885 3.418652 2.887212 3.573137 13 H 3.194681 2.936071 4.008726 3.588555 4.429736 14 C 3.054632 3.391184 3.933162 2.613288 3.125420 15 H 3.353298 3.965251 4.053518 2.719018 2.842180 16 H 3.939014 4.109364 4.895922 3.380953 3.926579 6 7 8 9 10 6 C 0.000000 7 H 1.073030 0.000000 8 H 1.075867 1.836805 0.000000 9 C 3.261253 3.529468 4.148330 0.000000 10 H 4.151758 4.247153 5.111108 1.075559 0.000000 11 H 3.551350 4.090714 4.266715 1.073755 1.800736 12 C 2.763851 2.851858 3.582109 1.394709 2.133913 13 H 3.269866 2.989618 4.136600 2.122370 2.436360 14 C 2.053261 2.427890 2.535832 2.415446 3.379803 15 H 2.442774 3.153329 2.635570 2.708580 3.757586 16 H 2.410841 2.527527 2.640204 3.391249 4.266149 11 12 13 14 15 11 H 0.000000 12 C 2.139167 0.000000 13 H 3.064748 1.076165 0.000000 14 C 2.718972 1.387486 2.119714 0.000000 15 H 2.571361 2.119802 3.049625 1.075581 0.000000 16 H 3.778067 2.143812 2.456799 1.076194 1.794318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209497 -1.492465 -0.241428 2 1 0 0.035469 -1.502253 -1.302021 3 1 0 -0.032241 -2.440420 0.206529 4 6 0 1.217170 -0.699930 0.279199 5 1 0 1.550786 -0.888725 1.284466 6 6 0 1.524208 0.543310 -0.277846 7 1 0 1.410216 0.677814 -1.336292 8 1 0 2.294802 1.110296 0.214294 9 6 0 -1.506517 -0.550571 0.226040 10 1 0 -2.270875 -1.140011 -0.248453 11 1 0 -1.397075 -0.746448 1.276090 12 6 0 -1.233663 0.724764 -0.268212 13 1 0 -1.565314 0.958768 -1.264896 14 6 0 -0.211930 1.487980 0.278306 15 1 0 -0.062525 1.450465 1.342799 16 1 0 0.044160 2.441988 -0.148870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6478834 3.9489910 2.4534883 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3087250255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965541 -0.005131 0.000995 0.260198 Ang= -30.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615234740 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 -0.011604487 0.002264680 -0.014492586 2 1 -0.000312693 -0.000853924 0.003665828 3 1 0.001873552 0.003473175 0.004335775 4 6 -0.001483929 -0.002745148 0.006840034 5 1 -0.000088936 0.000282997 -0.000424504 6 6 0.004859997 0.016416107 -0.018984279 7 1 0.001445245 -0.001572834 0.002739169 8 1 -0.001776390 -0.007258600 0.000485510 9 6 0.004458754 -0.000055457 0.010094568 10 1 -0.001956570 0.001868167 0.001223721 11 1 0.002644758 -0.003554881 -0.001954395 12 6 -0.002998105 0.001068556 0.004808445 13 1 0.000003345 0.000139696 -0.000249126 14 6 0.006257404 -0.008286261 0.004155912 15 1 -0.002082363 0.002173451 0.002155707 16 1 0.000760419 -0.003359724 -0.004399777 ------------------------------------------------------------------- Cartesian Forces: Max 0.018984279 RMS 0.005653754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010420252 RMS 0.002440508 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17728 -0.00147 0.00667 0.01382 0.01683 Eigenvalues --- 0.01811 0.01872 0.01947 0.02243 0.02311 Eigenvalues --- 0.02493 0.03041 0.04601 0.04755 0.05133 Eigenvalues --- 0.05302 0.06424 0.06973 0.07332 0.07641 Eigenvalues --- 0.07738 0.08873 0.11717 0.13778 0.14051 Eigenvalues --- 0.14396 0.15623 0.27989 0.37888 0.37983 Eigenvalues --- 0.38316 0.38360 0.38610 0.38613 0.38712 Eigenvalues --- 0.38780 0.38806 0.38964 0.40239 0.40827 Eigenvalues --- 0.49983 0.548311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A12 A6 A25 D34 1 0.26050 -0.24595 0.24117 -0.23656 -0.20710 D33 R12 R3 R6 R14 1 -0.20452 0.19957 0.18408 -0.17756 -0.17682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00154 0.00128 0.00342 -0.17728 2 R2 0.00181 0.00010 0.00010 -0.00147 3 R3 0.03274 0.18408 0.00034 0.00667 4 R4 -0.64629 0.08355 0.00015 0.01382 5 R5 0.00002 0.00152 0.00053 0.01683 6 R6 -0.03505 -0.17756 -0.00160 0.01811 7 R7 -0.00129 0.00182 0.00040 0.01872 8 R8 -0.00165 -0.00101 -0.00059 0.01947 9 R9 0.67126 0.03961 0.00068 0.02243 10 R10 -0.00164 0.00003 -0.00017 0.02311 11 R11 -0.00130 0.00068 0.00063 0.02493 12 R12 -0.03100 0.19957 -0.00269 0.03041 13 R13 0.00002 -0.00036 -0.00143 0.04601 14 R14 0.03270 -0.17682 -0.01504 0.04755 15 R15 0.00153 0.00156 -0.00359 0.05133 16 R16 0.00180 -0.00228 0.00645 0.05302 17 A1 -0.01462 -0.01252 -0.00013 0.06424 18 A2 -0.01447 -0.02026 -0.00181 0.06973 19 A3 0.00773 0.06234 0.00702 0.07332 20 A4 -0.00388 -0.11195 -0.00609 0.07641 21 A5 -0.02113 -0.05878 0.00000 0.07738 22 A6 0.07828 0.24117 0.00545 0.08873 23 A7 0.00807 -0.05978 -0.00232 0.11717 24 A8 0.00047 0.03965 0.00042 0.13778 25 A9 -0.00726 0.01741 -0.00109 0.14051 26 A10 0.01291 -0.01169 -0.00012 0.14396 27 A11 0.00273 0.11734 -0.00381 0.15623 28 A12 -0.07094 -0.24595 -0.00212 0.27989 29 A13 0.01453 0.00808 -0.00207 0.37888 30 A14 -0.00727 -0.02043 -0.00074 0.37983 31 A15 0.01186 0.03369 0.00023 0.38316 32 A16 0.01412 -0.00263 0.00015 0.38360 33 A17 -0.00754 0.00700 0.00021 0.38610 34 A18 -0.06949 0.26050 -0.00023 0.38613 35 A19 0.01616 -0.00106 0.00015 0.38712 36 A20 -0.00017 -0.12851 -0.00041 0.38780 37 A21 0.01496 -0.02308 0.00015 0.38806 38 A22 -0.00721 -0.03873 0.00061 0.38964 39 A23 -0.00240 -0.00245 -0.00146 0.40239 40 A24 0.01130 0.03925 -0.00713 0.40827 41 A25 0.07591 -0.23656 -0.00366 0.49983 42 A26 0.00994 -0.05495 0.00110 0.54831 43 A27 -0.02156 0.07429 0.000001000.00000 44 A28 -0.01428 -0.00911 0.000001000.00000 45 A29 -0.00235 0.11139 0.000001000.00000 46 A30 -0.01627 0.01422 0.000001000.00000 47 D1 0.00823 0.11712 0.000001000.00000 48 D2 0.00522 0.12355 0.000001000.00000 49 D3 -0.05935 -0.16234 0.000001000.00000 50 D4 -0.06236 -0.15591 0.000001000.00000 51 D5 -0.06405 -0.14043 0.000001000.00000 52 D6 -0.06706 -0.13399 0.000001000.00000 53 D7 0.03638 -0.00304 0.000001000.00000 54 D8 -0.00058 0.06369 0.000001000.00000 55 D9 -0.04933 0.10135 0.000001000.00000 56 D10 0.08614 -0.00493 0.000001000.00000 57 D11 0.04919 0.06179 0.000001000.00000 58 D12 0.00044 0.09946 0.000001000.00000 59 D13 0.00149 -0.10541 0.000001000.00000 60 D14 -0.03546 -0.03869 0.000001000.00000 61 D15 -0.08421 -0.00102 0.000001000.00000 62 D16 0.01708 0.05072 0.000001000.00000 63 D17 -0.04483 -0.16942 0.000001000.00000 64 D18 -0.05651 -0.15007 0.000001000.00000 65 D19 0.01128 0.07143 0.000001000.00000 66 D20 -0.05063 -0.14871 0.000001000.00000 67 D21 -0.06232 -0.12936 0.000001000.00000 68 D22 -0.08914 -0.00494 0.000001000.00000 69 D23 -0.04172 0.00298 0.000001000.00000 70 D24 -0.00092 -0.09525 0.000001000.00000 71 D25 -0.04603 0.07048 0.000001000.00000 72 D26 0.00138 0.07840 0.000001000.00000 73 D27 0.04219 -0.01982 0.000001000.00000 74 D28 -0.00063 0.11290 0.000001000.00000 75 D29 0.04679 0.12082 0.000001000.00000 76 D30 0.08759 0.02260 0.000001000.00000 77 D31 0.06098 -0.12411 0.000001000.00000 78 D32 0.05358 -0.12669 0.000001000.00000 79 D33 0.05377 -0.20452 0.000001000.00000 80 D34 0.04637 -0.20710 0.000001000.00000 81 D35 -0.01094 0.09016 0.000001000.00000 82 D36 -0.01834 0.08758 0.000001000.00000 83 D37 0.06812 -0.14966 0.000001000.00000 84 D38 -0.00310 0.06773 0.000001000.00000 85 D39 0.06293 -0.15056 0.000001000.00000 86 D40 0.06459 -0.13585 0.000001000.00000 87 D41 -0.00663 0.08154 0.000001000.00000 88 D42 0.05940 -0.13675 0.000001000.00000 RFO step: Lambda0=6.608442392D-05 Lambda=-7.17985445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.06815831 RMS(Int)= 0.01563170 Iteration 2 RMS(Cart)= 0.01302554 RMS(Int)= 0.00120312 Iteration 3 RMS(Cart)= 0.00026269 RMS(Int)= 0.00117284 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00117284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 0.00033 0.00000 0.00117 0.00117 2.03228 R2 2.03330 0.00039 0.00000 0.00037 0.00037 2.03367 R3 2.61478 0.00326 0.00000 0.01218 0.01308 2.62786 R4 5.77242 0.01042 0.00000 0.08474 0.08448 5.85690 R5 2.03311 0.00004 0.00000 -0.00092 -0.00092 2.03219 R6 2.63901 -0.00781 0.00000 0.00162 0.00263 2.64163 R7 2.02773 -0.00040 0.00000 0.00337 0.00337 2.03110 R8 2.03309 -0.00065 0.00000 0.00185 0.00185 2.03494 R9 6.16288 -0.01024 0.00000 -0.19857 -0.20002 5.96285 R10 2.03251 0.00006 0.00000 0.00328 0.00328 2.03580 R11 2.02910 0.00037 0.00000 0.00128 0.00128 2.03038 R12 2.63562 0.00121 0.00000 -0.01146 -0.01051 2.62511 R13 2.03366 -0.00006 0.00000 -0.00013 -0.00013 2.03353 R14 2.62197 -0.00302 0.00000 0.00186 0.00285 2.62482 R15 2.03255 -0.00081 0.00000 -0.00298 -0.00298 2.02958 R16 2.03371 -0.00006 0.00000 0.00272 0.00272 2.03644 A1 1.94595 0.00199 0.00000 0.01730 0.01791 1.96386 A2 2.08795 -0.00030 0.00000 -0.02528 -0.02554 2.06242 A3 1.72586 -0.00129 0.00000 -0.04151 -0.04213 1.68372 A4 2.10783 -0.00257 0.00000 0.00599 0.00496 2.11279 A5 2.43072 0.00107 0.00000 0.03172 0.03143 2.46215 A6 1.02112 0.00060 0.00000 0.00023 0.00185 1.02297 A7 2.06790 0.00023 0.00000 -0.00105 -0.00232 2.06558 A8 2.11758 -0.00141 0.00000 -0.02249 -0.02039 2.09720 A9 2.04964 0.00115 0.00000 0.01226 0.01080 2.06044 A10 2.07339 -0.00027 0.00000 -0.00279 -0.00453 2.06887 A11 2.03105 0.00200 0.00000 0.02718 0.02706 2.05811 A12 0.97090 0.00203 0.00000 0.00748 0.00746 0.97835 A13 2.05020 -0.00223 0.00000 -0.06870 -0.06938 1.98082 A14 1.66667 0.00078 0.00000 0.08904 0.09014 1.75681 A15 2.45233 -0.00026 0.00000 -0.01329 -0.01391 2.43842 A16 2.45923 -0.00250 0.00000 0.03995 0.04088 2.50011 A17 1.68863 0.00144 0.00000 -0.03334 -0.03413 1.65450 A18 0.99647 0.00217 0.00000 0.03623 0.03700 1.03347 A19 1.98655 0.00085 0.00000 -0.00304 -0.00285 1.98370 A20 2.07581 -0.00168 0.00000 -0.01737 -0.01849 2.05732 A21 2.08682 -0.00012 0.00000 0.00118 0.00107 2.08788 A22 2.05640 0.00075 0.00000 -0.00003 -0.00004 2.05637 A23 2.10304 -0.00012 0.00000 -0.00047 0.00065 2.10369 A24 2.06250 -0.00014 0.00000 -0.00303 -0.00392 2.05858 A25 1.04473 -0.00214 0.00000 -0.02779 -0.02746 1.01727 A26 1.68625 0.00012 0.00000 0.07861 0.07740 1.76365 A27 2.44117 0.00132 0.00000 -0.01017 -0.01733 2.42384 A28 2.06341 0.00044 0.00000 0.03000 0.02949 2.09291 A29 2.10192 0.00041 0.00000 -0.09249 -0.09390 2.00802 A30 1.97219 -0.00044 0.00000 0.02072 0.01812 1.99031 D1 -2.86430 0.00007 0.00000 -0.00584 -0.00501 -2.86931 D2 0.61379 -0.00004 0.00000 0.02994 0.03047 0.64426 D3 -0.31570 -0.00097 0.00000 -0.00415 -0.00442 -0.32012 D4 -3.12079 -0.00108 0.00000 0.03162 0.03106 -3.08974 D5 1.98866 0.00120 0.00000 0.03221 0.03232 2.02098 D6 -0.81644 0.00109 0.00000 0.06799 0.06780 -0.74864 D7 1.03613 0.00091 0.00000 0.11633 0.11641 1.15254 D8 3.11124 0.00176 0.00000 0.10959 0.10893 -3.06301 D9 -0.75640 0.00301 0.00000 0.28982 0.28910 -0.46730 D10 -1.38260 -0.00258 0.00000 0.10955 0.11041 -1.27219 D11 0.69251 -0.00173 0.00000 0.10281 0.10294 0.79544 D12 3.10805 -0.00048 0.00000 0.28304 0.28310 -2.89203 D13 3.12028 0.00125 0.00000 0.11188 0.11209 -3.05082 D14 -1.08780 0.00209 0.00000 0.10515 0.10462 -0.98318 D15 1.32774 0.00335 0.00000 0.28538 0.28478 1.61253 D16 -0.57749 -0.00139 0.00000 -0.10591 -0.10549 -0.68299 D17 3.09966 0.00024 0.00000 -0.00047 -0.00042 3.09924 D18 0.74720 0.00145 0.00000 0.02831 0.02811 0.77531 D19 2.89723 -0.00133 0.00000 -0.06812 -0.06772 2.82951 D20 0.29119 0.00030 0.00000 0.03732 0.03736 0.32855 D21 -2.06127 0.00151 0.00000 0.06610 0.06589 -1.99538 D22 -1.51310 0.00360 0.00000 0.07099 0.07018 -1.44291 D23 0.96949 0.00427 0.00000 0.06284 0.06153 1.03103 D24 3.08155 0.00260 0.00000 0.07799 0.07590 -3.12574 D25 0.60516 0.00207 0.00000 -0.00087 -0.00006 0.60510 D26 3.08774 0.00274 0.00000 -0.00903 -0.00870 3.07904 D27 -1.08339 0.00107 0.00000 0.00612 0.00567 -1.07772 D28 -3.10009 -0.00243 0.00000 0.00677 0.00741 -3.09268 D29 -0.61750 -0.00175 0.00000 -0.00139 -0.00124 -0.61874 D30 1.49455 -0.00343 0.00000 0.01376 0.01313 1.50768 D31 2.02225 -0.00075 0.00000 0.04331 0.04411 2.06636 D32 -0.74396 -0.00218 0.00000 0.05436 0.05457 -0.68939 D33 -0.32187 0.00133 0.00000 -0.01604 -0.01552 -0.33740 D34 -3.08808 -0.00010 0.00000 -0.00500 -0.00506 -3.09314 D35 -2.89772 0.00289 0.00000 0.02200 0.02282 -2.87490 D36 0.61926 0.00146 0.00000 0.03304 0.03328 0.65254 D37 0.74036 0.00197 0.00000 -0.00700 -0.00655 0.73381 D38 -0.66926 0.00348 0.00000 -0.07283 -0.07196 -0.74121 D39 3.06478 0.00288 0.00000 -0.00363 -0.00058 3.06420 D40 -2.02456 0.00035 0.00000 0.00346 0.00310 -2.02146 D41 2.84900 0.00186 0.00000 -0.06237 -0.06230 2.78670 D42 0.29985 0.00125 0.00000 0.00682 0.00908 0.30893 Item Value Threshold Converged? Maximum Force 0.010420 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.197960 0.001800 NO RMS Displacement 0.075354 0.001200 NO Predicted change in Energy=-4.084697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828785 1.237494 -0.422160 2 1 0 -1.794802 0.765106 -0.437157 3 1 0 -0.772060 2.081043 -1.088004 4 6 0 -0.102636 1.209364 0.763457 5 1 0 0.729729 1.882106 0.868552 6 6 0 -0.141723 0.078547 1.584329 7 1 0 -1.077498 -0.436208 1.705062 8 1 0 0.465343 0.079874 2.473748 9 6 0 0.184416 -0.031520 -1.552247 10 1 0 -0.364854 -0.004887 -2.478616 11 1 0 1.086903 0.551261 -1.569224 12 6 0 0.134912 -1.199043 -0.801132 13 1 0 -0.670713 -1.886081 -0.993308 14 6 0 0.775053 -1.274215 0.429267 15 1 0 1.758886 -0.859956 0.547374 16 1 0 0.617820 -2.192979 0.970051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075437 0.000000 3 H 1.076170 1.789216 0.000000 4 C 1.390602 2.121854 2.153105 0.000000 5 H 2.123777 3.053821 2.474481 1.075387 0.000000 6 C 2.416860 2.700081 3.398335 1.397893 2.127108 7 H 2.718126 2.558668 3.772408 2.131873 3.056206 8 H 3.376557 3.748489 4.268714 2.126839 2.427879 9 C 1.978401 2.407352 2.365014 2.642854 3.133624 10 H 2.446988 2.608677 2.539827 3.471916 3.995296 11 H 2.335922 3.103471 2.455107 2.699908 2.800264 12 C 2.647459 2.777437 3.415239 2.881803 3.554593 13 H 3.179295 2.932861 3.969548 3.604263 4.430236 14 C 3.099339 3.393181 3.994174 2.655218 3.187065 15 H 3.469198 4.029743 4.210656 2.791781 2.946391 16 H 3.974804 4.068323 4.943139 3.483917 4.077885 6 7 8 9 10 6 C 0.000000 7 H 1.074814 0.000000 8 H 1.076846 1.799327 0.000000 9 C 3.155406 3.516569 4.037321 0.000000 10 H 4.069923 4.265801 5.022183 1.077296 0.000000 11 H 3.417291 4.047305 4.117544 1.074432 1.801081 12 C 2.720144 2.886669 3.531239 1.389149 2.118898 13 H 3.283870 3.090114 4.144403 2.117322 2.416316 14 C 2.001151 2.400385 2.471715 2.412372 3.371405 15 H 2.359741 3.092713 2.503487 2.752030 3.794474 16 H 2.472665 2.549625 2.729508 3.349885 4.200798 11 12 13 14 15 11 H 0.000000 12 C 2.135373 0.000000 13 H 3.059661 1.076096 0.000000 14 C 2.724625 1.388997 2.118570 0.000000 15 H 2.631175 2.137929 3.054436 1.074005 0.000000 16 H 3.768131 2.087629 2.368392 1.077635 1.804893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561996 -1.411828 -0.292966 2 1 0 0.429491 -1.402958 -1.360171 3 1 0 0.545670 -2.407058 0.116169 4 6 0 1.342191 -0.413422 0.279969 5 1 0 1.688913 -0.551860 1.288471 6 6 0 1.302015 0.888051 -0.228617 7 1 0 1.244165 1.021634 -1.293526 8 1 0 1.890219 1.641559 0.267205 9 6 0 -1.258084 -0.885901 0.276926 10 1 0 -1.867958 -1.663362 -0.152232 11 1 0 -1.072708 -1.013819 1.327486 12 6 0 -1.372920 0.394613 -0.249222 13 1 0 -1.800550 0.497565 -1.231320 14 6 0 -0.571700 1.426142 0.223331 15 1 0 -0.397310 1.528715 1.278108 16 1 0 -0.680927 2.363645 -0.296723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022218 4.0724830 2.4836676 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1802094888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992184 0.002500 -0.003389 -0.124716 Ang= 14.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724650. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617221569 A.U. after 14 cycles NFock= 14 Conv=0.34D-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 -0.003801780 0.001073296 -0.002284019 2 1 0.001252239 -0.002308908 -0.001005324 3 1 0.000792698 0.003672622 0.004796938 4 6 -0.000887350 -0.002011990 0.002322607 5 1 0.000528044 0.000022126 -0.000247621 6 6 -0.003141469 0.007543952 -0.004756858 7 1 0.000533838 -0.001491527 -0.001669671 8 1 0.000915262 -0.002190428 -0.001164933 9 6 0.000114125 -0.001514365 -0.003794109 10 1 0.000022205 0.001940411 0.000310331 11 1 0.000974538 -0.002208612 -0.000914453 12 6 -0.003252442 0.005351092 0.002560217 13 1 0.000153791 0.000266796 0.000010239 14 6 0.002932443 -0.010722431 0.001614052 15 1 -0.000285860 0.000494912 -0.000766560 16 1 0.003149716 0.002083057 0.004989165 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722431 RMS 0.002949076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005491283 RMS 0.001754818 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17971 0.00688 0.00762 0.01232 0.01689 Eigenvalues --- 0.01836 0.01944 0.01960 0.02229 0.02330 Eigenvalues --- 0.02618 0.03131 0.04632 0.04795 0.05195 Eigenvalues --- 0.05307 0.06419 0.06967 0.07278 0.07682 Eigenvalues --- 0.07775 0.08885 0.11948 0.13929 0.13988 Eigenvalues --- 0.14395 0.15546 0.27895 0.37867 0.37980 Eigenvalues --- 0.38316 0.38359 0.38611 0.38613 0.38714 Eigenvalues --- 0.38779 0.38812 0.38957 0.40209 0.40698 Eigenvalues --- 0.49952 0.554371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A6 A12 A25 D34 1 0.26151 0.24138 -0.24090 -0.23890 -0.20912 R12 D33 R3 R14 R6 1 0.20386 -0.19956 0.18231 -0.17852 -0.17777 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00146 0.00104 -0.00300 -0.17971 2 R2 0.00174 -0.00024 -0.00262 0.00688 3 R3 0.03467 0.18231 -0.00272 0.00762 4 R4 -0.65661 0.10446 0.00158 0.01232 5 R5 0.00001 0.00164 -0.00102 0.01689 6 R6 -0.03338 -0.17777 -0.00027 0.01836 7 R7 -0.00140 0.00122 -0.00154 0.01944 8 R8 -0.00171 -0.00160 0.00003 0.01960 9 R9 0.66317 0.04016 -0.00039 0.02229 10 R10 -0.00171 -0.00042 -0.00123 0.02330 11 R11 -0.00140 0.00061 -0.00281 0.02618 12 R12 -0.03179 0.20386 -0.00059 0.03131 13 R13 0.00000 -0.00048 -0.00105 0.04632 14 R14 0.03024 -0.17852 -0.00466 0.04795 15 R15 0.00146 0.00098 0.00454 0.05195 16 R16 0.00174 -0.00286 0.00014 0.05307 17 A1 -0.01569 -0.01001 -0.00004 0.06419 18 A2 -0.01372 -0.01563 -0.00021 0.06967 19 A3 0.00881 0.05917 0.00259 0.07278 20 A4 -0.00374 -0.11645 -0.00192 0.07682 21 A5 -0.01993 -0.06005 0.00329 0.07775 22 A6 0.07575 0.24138 0.00178 0.08885 23 A7 0.01025 -0.05931 0.00553 0.11948 24 A8 -0.00165 0.03906 -0.00441 0.13929 25 A9 -0.00813 0.01970 0.00116 0.13988 26 A10 0.01668 0.01053 -0.00051 0.14395 27 A11 0.00345 0.11628 -0.00262 0.15546 28 A12 -0.07307 -0.24090 -0.00030 0.27895 29 A13 0.01550 0.01383 -0.00048 0.37867 30 A14 -0.01088 -0.03692 -0.00040 0.37980 31 A15 0.01479 0.03947 0.00043 0.38316 32 A16 0.01338 0.00443 0.00012 0.38359 33 A17 -0.00624 -0.00247 0.00046 0.38611 34 A18 -0.07066 0.26151 0.00037 0.38613 35 A19 0.01584 -0.00196 0.00045 0.38714 36 A20 0.00344 -0.13378 -0.00030 0.38779 37 A21 0.01476 -0.02484 0.00105 0.38812 38 A22 -0.01100 -0.03834 -0.00001 0.38957 39 A23 0.00089 0.00368 -0.00165 0.40209 40 A24 0.01044 0.03536 -0.00209 0.40698 41 A25 0.07263 -0.23890 -0.00069 0.49952 42 A26 0.00924 -0.05762 0.00977 0.55437 43 A27 -0.01285 0.05552 0.000001000.00000 44 A28 -0.01884 0.00231 0.000001000.00000 45 A29 -0.00187 0.12902 0.000001000.00000 46 A30 -0.01600 0.01641 0.000001000.00000 47 D1 0.00879 0.10892 0.000001000.00000 48 D2 0.00906 0.10674 0.000001000.00000 49 D3 -0.05823 -0.15815 0.000001000.00000 50 D4 -0.05796 -0.16032 0.000001000.00000 51 D5 -0.06238 -0.13946 0.000001000.00000 52 D6 -0.06211 -0.14163 0.000001000.00000 53 D7 0.03679 -0.00378 0.000001000.00000 54 D8 0.00082 0.06033 0.000001000.00000 55 D9 -0.04849 0.08498 0.000001000.00000 56 D10 0.08611 -0.00478 0.000001000.00000 57 D11 0.05014 0.05934 0.000001000.00000 58 D12 0.00083 0.08399 0.000001000.00000 59 D13 -0.00110 -0.11082 0.000001000.00000 60 D14 -0.03706 -0.04671 0.000001000.00000 61 D15 -0.08637 -0.02205 0.000001000.00000 62 D16 0.01279 0.06480 0.000001000.00000 63 D17 -0.05039 -0.16800 0.000001000.00000 64 D18 -0.05984 -0.14324 0.000001000.00000 65 D19 0.00922 0.07916 0.000001000.00000 66 D20 -0.05396 -0.15364 0.000001000.00000 67 D21 -0.06341 -0.12888 0.000001000.00000 68 D22 -0.08726 0.01632 0.000001000.00000 69 D23 -0.03760 0.01396 0.000001000.00000 70 D24 0.00325 -0.08504 0.000001000.00000 71 D25 -0.04989 0.08628 0.000001000.00000 72 D26 -0.00023 0.08392 0.000001000.00000 73 D27 0.04063 -0.01507 0.000001000.00000 74 D28 -0.00178 0.11939 0.000001000.00000 75 D29 0.04788 0.11703 0.000001000.00000 76 D30 0.08874 0.01804 0.000001000.00000 77 D31 0.05975 -0.11948 0.000001000.00000 78 D32 0.05656 -0.12903 0.000001000.00000 79 D33 0.05438 -0.19956 0.000001000.00000 80 D34 0.05120 -0.20912 0.000001000.00000 81 D35 -0.01086 0.08462 0.000001000.00000 82 D36 -0.01404 0.07506 0.000001000.00000 83 D37 0.06133 -0.13872 0.000001000.00000 84 D38 -0.01006 0.09215 0.000001000.00000 85 D39 0.05116 -0.13985 0.000001000.00000 86 D40 0.06275 -0.13243 0.000001000.00000 87 D41 -0.00863 0.09845 0.000001000.00000 88 D42 0.05259 -0.13356 0.000001000.00000 RFO step: Lambda0=4.992271188D-05 Lambda=-3.70195233D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04236404 RMS(Int)= 0.00119404 Iteration 2 RMS(Cart)= 0.00119881 RMS(Int)= 0.00031570 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00031569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 -0.00010 0.00000 -0.00190 -0.00190 2.03038 R2 2.03367 -0.00005 0.00000 -0.00058 -0.00058 2.03309 R3 2.62786 -0.00312 0.00000 -0.00260 -0.00250 2.62535 R4 5.85690 0.00460 0.00000 0.08972 0.08972 5.94662 R5 2.03219 0.00040 0.00000 0.00071 0.00071 2.03290 R6 2.64163 -0.00549 0.00000 -0.01571 -0.01566 2.62597 R7 2.03110 0.00006 0.00000 -0.00100 -0.00100 2.03010 R8 2.03494 -0.00045 0.00000 -0.00159 -0.00159 2.03335 R9 5.96285 -0.00223 0.00000 -0.01709 -0.01721 5.94564 R10 2.03580 -0.00023 0.00000 -0.00234 -0.00234 2.03346 R11 2.03038 -0.00036 0.00000 -0.00034 -0.00034 2.03004 R12 2.62511 0.00287 0.00000 0.00016 0.00020 2.62531 R13 2.03353 -0.00029 0.00000 -0.00029 -0.00029 2.03324 R14 2.62482 0.00547 0.00000 0.00101 0.00111 2.62593 R15 2.02958 -0.00016 0.00000 0.00025 0.00025 2.02982 R16 2.03644 0.00027 0.00000 -0.00263 -0.00263 2.03381 A1 1.96386 0.00057 0.00000 0.02080 0.02079 1.98466 A2 2.06242 -0.00048 0.00000 0.00577 0.00565 2.06807 A3 1.68372 -0.00180 0.00000 -0.00770 -0.00788 1.67585 A4 2.11279 -0.00018 0.00000 -0.02515 -0.02513 2.08766 A5 2.46215 0.00227 0.00000 0.00654 0.00605 2.46820 A6 1.02297 -0.00079 0.00000 -0.01090 -0.01042 1.01255 A7 2.06558 0.00118 0.00000 -0.00011 -0.00035 2.06523 A8 2.09720 -0.00267 0.00000 0.00058 0.00101 2.09820 A9 2.06044 0.00136 0.00000 0.00497 0.00468 2.06512 A10 2.06887 -0.00011 0.00000 0.00437 0.00462 2.07348 A11 2.05811 -0.00146 0.00000 0.01637 0.01611 2.07422 A12 0.97835 0.00328 0.00000 0.02535 0.02536 1.00371 A13 1.98082 0.00151 0.00000 0.00681 0.00578 1.98660 A14 1.75681 -0.00166 0.00000 -0.04534 -0.04592 1.71089 A15 2.43842 -0.00104 0.00000 0.00534 0.00442 2.44284 A16 2.50011 -0.00071 0.00000 -0.03242 -0.03197 2.46814 A17 1.65450 0.00197 0.00000 0.02514 0.02504 1.67954 A18 1.03347 -0.00300 0.00000 -0.02016 -0.02017 1.01330 A19 1.98370 -0.00084 0.00000 0.00169 0.00163 1.98532 A20 2.05732 0.00270 0.00000 0.02087 0.02084 2.07817 A21 2.08788 -0.00148 0.00000 -0.01321 -0.01310 2.07479 A22 2.05637 -0.00087 0.00000 0.00398 0.00398 2.06034 A23 2.10369 0.00311 0.00000 0.00508 0.00472 2.10840 A24 2.05858 -0.00149 0.00000 0.00171 0.00161 2.06019 A25 1.01727 -0.00113 0.00000 -0.01266 -0.01289 1.00437 A26 1.76365 0.00078 0.00000 -0.04590 -0.04609 1.71755 A27 2.42384 -0.00021 0.00000 0.01606 0.01520 2.43903 A28 2.09291 -0.00046 0.00000 -0.01079 -0.01196 2.08094 A29 2.00802 0.00207 0.00000 0.05726 0.05664 2.06466 A30 1.99031 -0.00104 0.00000 -0.00222 -0.00335 1.98696 D1 -2.86931 -0.00109 0.00000 -0.01298 -0.01286 -2.88217 D2 0.64426 -0.00100 0.00000 -0.03022 -0.03010 0.61416 D3 -0.32012 -0.00107 0.00000 -0.00322 -0.00344 -0.32356 D4 -3.08974 -0.00098 0.00000 -0.02046 -0.02067 -3.11041 D5 2.02098 0.00149 0.00000 0.00861 0.00886 2.02984 D6 -0.74864 0.00159 0.00000 -0.00864 -0.00837 -0.75701 D7 1.15254 0.00010 0.00000 -0.07432 -0.07455 1.07799 D8 -3.06301 -0.00078 0.00000 -0.05823 -0.05819 -3.12120 D9 -0.46730 -0.00212 0.00000 -0.14398 -0.14405 -0.61135 D10 -1.27219 -0.00118 0.00000 -0.11607 -0.11619 -1.38838 D11 0.79544 -0.00206 0.00000 -0.09998 -0.09983 0.69561 D12 -2.89203 -0.00340 0.00000 -0.18573 -0.18570 -3.07773 D13 -3.05082 0.00083 0.00000 -0.06027 -0.06035 -3.11116 D14 -0.98318 -0.00005 0.00000 -0.04418 -0.04399 -1.02717 D15 1.61253 -0.00139 0.00000 -0.12993 -0.12985 1.48268 D16 -0.68299 0.00023 0.00000 0.04578 0.04607 -0.63692 D17 3.09924 -0.00021 0.00000 -0.00127 -0.00115 3.09809 D18 0.77531 0.00011 0.00000 -0.00318 -0.00336 0.77194 D19 2.82951 0.00036 0.00000 0.02965 0.02988 2.85939 D20 0.32855 -0.00008 0.00000 -0.01741 -0.01734 0.31121 D21 -1.99538 0.00023 0.00000 -0.01932 -0.01955 -2.01493 D22 -1.44291 0.00055 0.00000 0.02034 0.02039 -1.42252 D23 1.03103 0.00164 0.00000 0.02213 0.02226 1.05329 D24 -3.12574 -0.00060 0.00000 -0.00452 -0.00467 -3.13040 D25 0.60510 0.00106 0.00000 0.05214 0.05186 0.65696 D26 3.07904 0.00215 0.00000 0.05393 0.05373 3.13277 D27 -1.07772 -0.00009 0.00000 0.02728 0.02680 -1.05092 D28 -3.09268 -0.00136 0.00000 -0.03226 -0.03214 -3.12482 D29 -0.61874 -0.00027 0.00000 -0.03047 -0.03027 -0.64901 D30 1.50768 -0.00251 0.00000 -0.05711 -0.05720 1.45048 D31 2.06636 -0.00055 0.00000 -0.03037 -0.03041 2.03595 D32 -0.68939 -0.00237 0.00000 -0.06154 -0.06165 -0.75104 D33 -0.33740 0.00149 0.00000 0.01658 0.01684 -0.32056 D34 -3.09314 -0.00033 0.00000 -0.01458 -0.01440 -3.10754 D35 -2.87490 0.00109 0.00000 -0.00066 -0.00064 -2.87554 D36 0.65254 -0.00073 0.00000 -0.03183 -0.03187 0.62067 D37 0.73381 0.00314 0.00000 0.03189 0.03204 0.76585 D38 -0.74121 0.00250 0.00000 0.09405 0.09418 -0.64704 D39 3.06420 0.00198 0.00000 0.02668 0.02680 3.09100 D40 -2.02146 0.00118 0.00000 0.00020 0.00029 -2.02117 D41 2.78670 0.00054 0.00000 0.06235 0.06243 2.84914 D42 0.30893 0.00002 0.00000 -0.00501 -0.00495 0.30398 Item Value Threshold Converged? Maximum Force 0.005491 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.137790 0.001800 NO RMS Displacement 0.042334 0.001200 NO Predicted change in Energy=-2.140566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825540 1.269829 -0.420767 2 1 0 -1.781705 0.782056 -0.467960 3 1 0 -0.755205 2.145122 -1.042374 4 6 0 -0.110979 1.213754 0.769338 5 1 0 0.714845 1.890414 0.901299 6 6 0 -0.163387 0.074688 1.563558 7 1 0 -1.090002 -0.464140 1.635192 8 1 0 0.430406 0.039273 2.460185 9 6 0 0.181522 -0.057909 -1.560966 10 1 0 -0.388311 -0.014173 -2.472712 11 1 0 1.103221 0.492512 -1.599980 12 6 0 0.117433 -1.204579 -0.779254 13 1 0 -0.706617 -1.878383 -0.936050 14 6 0 0.806484 -1.284371 0.424818 15 1 0 1.777089 -0.831259 0.504717 16 1 0 0.690736 -2.172929 1.020948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074431 0.000000 3 H 1.075862 1.800445 0.000000 4 C 1.389277 2.123345 2.136533 0.000000 5 H 2.122680 3.055502 2.450263 1.075764 0.000000 6 C 2.409223 2.691912 3.380507 1.389606 2.122908 7 H 2.702510 2.540612 3.753625 2.126856 3.056140 8 H 3.375138 3.744222 4.255372 2.128725 2.436750 9 C 2.019186 2.398846 2.449436 2.670767 3.184830 10 H 2.459737 2.567987 2.615919 3.477873 4.028443 11 H 2.390582 3.112572 2.548684 2.758285 2.891602 12 C 2.672154 2.765926 3.471487 2.880736 3.572133 13 H 3.192318 2.907380 4.025202 3.581123 4.427215 14 C 3.146817 3.430145 4.043877 2.683480 3.211649 15 H 3.470557 4.026649 4.202956 2.795872 2.948413 16 H 4.028674 4.130587 4.999361 3.489367 4.065176 6 7 8 9 10 6 C 0.000000 7 H 1.074282 0.000000 8 H 1.076004 1.801577 0.000000 9 C 3.146299 3.463701 4.030018 0.000000 10 H 4.043509 4.191625 5.000662 1.076059 0.000000 11 H 3.433198 4.023897 4.140416 1.074251 1.800849 12 C 2.684055 2.799232 3.484119 1.389257 2.130878 13 H 3.218327 2.959452 4.062590 2.119773 2.436785 14 C 2.020995 2.394670 2.456866 2.416221 3.381806 15 H 2.389002 3.103701 2.528880 2.722306 3.771162 16 H 2.464901 2.543282 2.651983 3.376224 4.246201 11 12 13 14 15 11 H 0.000000 12 C 2.127319 0.000000 13 H 3.055725 1.075944 0.000000 14 C 2.710198 1.389585 2.119973 0.000000 15 H 2.576085 2.131292 3.056317 1.074136 0.000000 16 H 3.760849 2.122994 2.422642 1.076246 1.801871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976998 -1.200655 -0.269220 2 1 0 0.819244 -1.250040 -1.330858 3 1 0 1.296606 -2.131910 0.164479 4 6 0 1.412847 -0.001724 0.280952 5 1 0 1.800694 -0.011617 1.284319 6 6 0 0.978376 1.208456 -0.246026 7 1 0 0.839461 1.290389 -1.308133 8 1 0 1.297523 2.123068 0.222391 9 6 0 -0.969752 -1.208380 0.266709 10 1 0 -1.297155 -2.133237 -0.175273 11 1 0 -0.802141 -1.270536 1.325981 12 6 0 -1.414136 -0.007814 -0.272919 13 1 0 -1.814145 -0.019343 -1.271676 14 6 0 -0.982352 1.207700 0.243835 15 1 0 -0.837245 1.305214 1.303648 16 1 0 -1.314722 2.112510 -0.234867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906136 4.0312018 2.4702822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7231069610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989144 0.001913 0.002300 -0.146921 Ang= 16.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619236306 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 -0.000305963 -0.000255909 -0.000256172 2 1 0.000082713 -0.000070485 -0.000533906 3 1 0.000448926 0.000442361 0.000708833 4 6 -0.000105015 -0.000073498 -0.000436878 5 1 0.000039503 -0.000034301 -0.000048248 6 6 0.000047272 0.000186065 0.000418876 7 1 0.000139266 -0.000300601 -0.000258293 8 1 -0.000125475 -0.000213409 0.000106487 9 6 0.000378085 -0.000184785 0.000198279 10 1 -0.000235482 -0.000048128 0.000183562 11 1 0.000025769 -0.000039867 -0.000080530 12 6 -0.000509232 0.000274883 -0.000118092 13 1 -0.000101501 0.000107743 0.000068364 14 6 -0.000129307 -0.000585999 -0.000420062 15 1 -0.000130897 0.000350919 -0.000290359 16 1 0.000481341 0.000445010 0.000758141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758141 RMS 0.000307974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521265 RMS 0.000170102 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.18345 0.00652 0.00935 0.01268 0.01742 Eigenvalues --- 0.01933 0.01974 0.02107 0.02224 0.02355 Eigenvalues --- 0.02647 0.03210 0.04571 0.04830 0.05172 Eigenvalues --- 0.05353 0.06425 0.06966 0.07286 0.07645 Eigenvalues --- 0.07793 0.08887 0.12392 0.14055 0.14101 Eigenvalues --- 0.14546 0.15456 0.27838 0.37873 0.37983 Eigenvalues --- 0.38317 0.38361 0.38612 0.38618 0.38714 Eigenvalues --- 0.38780 0.38814 0.38958 0.40262 0.40743 Eigenvalues --- 0.49857 0.556181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A12 A6 A25 D34 1 0.25605 -0.23981 0.23947 -0.23310 -0.21000 R12 D33 R6 R3 R14 1 0.20110 -0.19861 -0.18415 0.18389 -0.17842 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00143 0.00157 -0.00027 -0.18345 2 R2 0.00172 0.00005 -0.00108 0.00652 3 R3 0.03312 0.18389 0.00035 0.00935 4 R4 -0.65889 0.09247 0.00030 0.01268 5 R5 0.00000 0.00154 0.00014 0.01742 6 R6 -0.03248 -0.18415 0.00013 0.01933 7 R7 -0.00143 0.00105 -0.00003 0.01974 8 R8 -0.00172 -0.00168 0.00018 0.02107 9 R9 0.65883 0.04767 0.00003 0.02224 10 R10 -0.00172 -0.00021 -0.00011 0.02355 11 R11 -0.00143 0.00083 -0.00011 0.02647 12 R12 -0.03262 0.20110 -0.00004 0.03210 13 R13 0.00000 -0.00059 -0.00007 0.04571 14 R14 0.03198 -0.17842 -0.00014 0.04830 15 R15 0.00143 0.00108 0.00017 0.05172 16 R16 0.00172 -0.00269 -0.00003 0.05353 17 A1 -0.01568 -0.01271 -0.00001 0.06425 18 A2 -0.01362 -0.01449 -0.00008 0.06966 19 A3 0.00893 0.05950 -0.00021 0.07286 20 A4 -0.00328 -0.12003 0.00006 0.07645 21 A5 -0.01776 -0.04984 0.00004 0.07793 22 A6 0.07351 0.23947 -0.00026 0.08887 23 A7 0.00859 -0.05558 -0.00014 0.12392 24 A8 -0.00032 0.03464 -0.00001 0.14055 25 A9 -0.00822 0.02076 0.00016 0.14101 26 A10 0.01496 0.00246 -0.00001 0.14546 27 A11 0.00222 0.11332 -0.00010 0.15456 28 A12 -0.07355 -0.23981 0.00047 0.27838 29 A13 0.01573 0.01186 0.00011 0.37873 30 A14 -0.00962 -0.02908 0.00001 0.37983 31 A15 0.01719 0.03692 -0.00001 0.38317 32 A16 0.01670 -0.00390 -0.00002 0.38361 33 A17 -0.00830 0.01015 0.00000 0.38612 34 A18 -0.07313 0.25605 -0.00007 0.38618 35 A19 0.01562 -0.00235 -0.00001 0.38714 36 A20 0.00301 -0.12603 0.00002 0.38780 37 A21 0.01417 -0.02954 -0.00001 0.38814 38 A22 -0.00876 -0.03927 -0.00010 0.38958 39 A23 0.00030 0.00038 -0.00012 0.40262 40 A24 0.00840 0.04000 0.00039 0.40743 41 A25 0.07321 -0.23310 0.00051 0.49857 42 A26 0.00899 -0.06204 -0.00028 0.55618 43 A27 -0.01620 0.06988 0.000001000.00000 44 A28 -0.01566 -0.01168 0.000001000.00000 45 A29 -0.00168 0.12759 0.000001000.00000 46 A30 -0.01571 0.00960 0.000001000.00000 47 D1 0.00909 0.12041 0.000001000.00000 48 D2 0.01060 0.11708 0.000001000.00000 49 D3 -0.05636 -0.15593 0.000001000.00000 50 D4 -0.05485 -0.15927 0.000001000.00000 51 D5 -0.06324 -0.13426 0.000001000.00000 52 D6 -0.06173 -0.13759 0.000001000.00000 53 D7 0.03897 0.00142 0.000001000.00000 54 D8 0.00054 0.07151 0.000001000.00000 55 D9 -0.04793 0.08845 0.000001000.00000 56 D10 0.08770 -0.00930 0.000001000.00000 57 D11 0.04928 0.06079 0.000001000.00000 58 D12 0.00081 0.07773 0.000001000.00000 59 D13 -0.00085 -0.11241 0.000001000.00000 60 D14 -0.03927 -0.04231 0.000001000.00000 61 D15 -0.08774 -0.02538 0.000001000.00000 62 D16 0.01073 0.06106 0.000001000.00000 63 D17 -0.05372 -0.17258 0.000001000.00000 64 D18 -0.06195 -0.13877 0.000001000.00000 65 D19 0.00888 0.07297 0.000001000.00000 66 D20 -0.05557 -0.16067 0.000001000.00000 67 D21 -0.06380 -0.12686 0.000001000.00000 68 D22 -0.08757 0.01094 0.000001000.00000 69 D23 -0.03863 0.02041 0.000001000.00000 70 D24 0.00126 -0.08267 0.000001000.00000 71 D25 -0.04909 0.07926 0.000001000.00000 72 D26 -0.00015 0.08873 0.000001000.00000 73 D27 0.03974 -0.01435 0.000001000.00000 74 D28 -0.00074 0.11203 0.000001000.00000 75 D29 0.04820 0.12150 0.000001000.00000 76 D30 0.08809 0.01843 0.000001000.00000 77 D31 0.06268 -0.12057 0.000001000.00000 78 D32 0.06119 -0.13197 0.000001000.00000 79 D33 0.05567 -0.19861 0.000001000.00000 80 D34 0.05419 -0.21000 0.000001000.00000 81 D35 -0.00958 0.09162 0.000001000.00000 82 D36 -0.01107 0.08023 0.000001000.00000 83 D37 0.06133 -0.14593 0.000001000.00000 84 D38 -0.01128 0.08558 0.000001000.00000 85 D39 0.05294 -0.14222 0.000001000.00000 86 D40 0.06322 -0.14169 0.000001000.00000 87 D41 -0.00938 0.08982 0.000001000.00000 88 D42 0.05484 -0.13798 0.000001000.00000 RFO step: Lambda0=4.111885468D-07 Lambda=-2.03857436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02178291 RMS(Int)= 0.00028347 Iteration 2 RMS(Cart)= 0.00025937 RMS(Int)= 0.00008944 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 -0.00002 0.00000 -0.00040 -0.00040 2.02998 R2 2.03309 -0.00002 0.00000 0.00030 0.00030 2.03339 R3 2.62535 0.00004 0.00000 -0.00025 -0.00012 2.62523 R4 5.94662 -0.00028 0.00000 -0.00345 -0.00347 5.94315 R5 2.03290 0.00000 0.00000 0.00019 0.00019 2.03309 R6 2.62597 0.00052 0.00000 -0.00011 -0.00003 2.62595 R7 2.03010 0.00001 0.00000 -0.00005 -0.00005 2.03005 R8 2.03335 0.00003 0.00000 0.00004 0.00004 2.03339 R9 5.94564 -0.00029 0.00000 -0.00493 -0.00508 5.94056 R10 2.03346 -0.00003 0.00000 0.00009 0.00009 2.03354 R11 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R12 2.62531 -0.00029 0.00000 -0.00042 -0.00034 2.62498 R13 2.03324 0.00000 0.00000 -0.00024 -0.00024 2.03300 R14 2.62593 0.00022 0.00000 -0.00100 -0.00088 2.62506 R15 2.02982 0.00001 0.00000 0.00009 0.00009 2.02991 R16 2.03381 0.00000 0.00000 -0.00052 -0.00052 2.03329 A1 1.98466 -0.00005 0.00000 0.00163 0.00179 1.98645 A2 2.06807 0.00010 0.00000 0.00948 0.00950 2.07756 A3 1.67585 0.00012 0.00000 0.02296 0.02299 1.69883 A4 2.08766 0.00004 0.00000 -0.01221 -0.01251 2.07515 A5 2.46820 -0.00002 0.00000 -0.01783 -0.01800 2.45020 A6 1.01255 -0.00024 0.00000 -0.00621 -0.00623 1.00632 A7 2.06523 -0.00008 0.00000 -0.00307 -0.00316 2.06207 A8 2.09820 0.00019 0.00000 0.00613 0.00629 2.10450 A9 2.06512 -0.00010 0.00000 -0.00307 -0.00313 2.06199 A10 2.07348 -0.00002 0.00000 0.00083 0.00082 2.07430 A11 2.07422 0.00020 0.00000 0.00421 0.00413 2.07835 A12 1.00371 -0.00018 0.00000 0.00406 0.00399 1.00770 A13 1.98660 -0.00005 0.00000 -0.00160 -0.00155 1.98504 A14 1.71089 -0.00014 0.00000 -0.02045 -0.02041 1.69048 A15 2.44284 0.00015 0.00000 0.01746 0.01747 2.46030 A16 2.46814 -0.00016 0.00000 -0.01622 -0.01621 2.45193 A17 1.67954 0.00016 0.00000 0.01847 0.01850 1.69804 A18 1.01330 -0.00019 0.00000 -0.00526 -0.00537 1.00794 A19 1.98532 0.00002 0.00000 0.00080 0.00084 1.98617 A20 2.07817 0.00002 0.00000 -0.00341 -0.00350 2.07467 A21 2.07479 0.00006 0.00000 0.00183 0.00184 2.07663 A22 2.06034 0.00002 0.00000 0.00315 0.00308 2.06342 A23 2.10840 -0.00001 0.00000 -0.00789 -0.00771 2.10069 A24 2.06019 -0.00002 0.00000 0.00358 0.00349 2.06369 A25 1.00437 -0.00014 0.00000 0.00443 0.00442 1.00880 A26 1.71755 -0.00022 0.00000 -0.02662 -0.02661 1.69094 A27 2.43903 0.00013 0.00000 0.01937 0.01922 2.45825 A28 2.08094 -0.00007 0.00000 -0.00852 -0.00854 2.07240 A29 2.06466 0.00020 0.00000 0.01364 0.01334 2.07800 A30 1.98696 0.00002 0.00000 -0.00045 -0.00030 1.98666 D1 -2.88217 -0.00005 0.00000 0.01318 0.01326 -2.86891 D2 0.61416 -0.00008 0.00000 0.01389 0.01393 0.62809 D3 -0.32356 0.00010 0.00000 0.01176 0.01162 -0.31194 D4 -3.11041 0.00007 0.00000 0.01248 0.01229 -3.09812 D5 2.02984 0.00002 0.00000 -0.00677 -0.00676 2.02308 D6 -0.75701 -0.00001 0.00000 -0.00605 -0.00609 -0.76310 D7 1.07799 -0.00030 0.00000 -0.03200 -0.03200 1.04599 D8 -3.12120 -0.00022 0.00000 -0.02584 -0.02583 3.13616 D9 -0.61135 -0.00040 0.00000 -0.04943 -0.04958 -0.66093 D10 -1.38838 -0.00042 0.00000 -0.05402 -0.05387 -1.44225 D11 0.69561 -0.00034 0.00000 -0.04786 -0.04770 0.64791 D12 -3.07773 -0.00052 0.00000 -0.07145 -0.07145 3.13401 D13 -3.11116 -0.00020 0.00000 -0.03427 -0.03429 3.13773 D14 -1.02717 -0.00013 0.00000 -0.02811 -0.02812 -1.05529 D15 1.48268 -0.00030 0.00000 -0.05171 -0.05187 1.43081 D16 -0.63692 0.00026 0.00000 0.01553 0.01554 -0.62138 D17 3.09809 0.00004 0.00000 0.00985 0.00990 3.10798 D18 0.77194 -0.00004 0.00000 -0.01016 -0.01016 0.76178 D19 2.85939 0.00023 0.00000 0.01625 0.01622 2.87561 D20 0.31121 0.00000 0.00000 0.01057 0.01057 0.32179 D21 -2.01493 -0.00007 0.00000 -0.00945 -0.00949 -2.02442 D22 -1.42252 -0.00008 0.00000 -0.01639 -0.01634 -1.43886 D23 1.05329 0.00002 0.00000 -0.00320 -0.00318 1.05011 D24 -3.13040 0.00003 0.00000 -0.01190 -0.01189 3.14089 D25 0.65696 0.00003 0.00000 -0.00287 -0.00283 0.65413 D26 3.13277 0.00013 0.00000 0.01033 0.01033 -3.14008 D27 -1.05092 0.00014 0.00000 0.00162 0.00162 -1.04930 D28 -3.12482 -0.00013 0.00000 -0.01932 -0.01932 3.13905 D29 -0.64901 -0.00003 0.00000 -0.00612 -0.00616 -0.65517 D30 1.45048 -0.00001 0.00000 -0.01483 -0.01487 1.43562 D31 2.03595 -0.00006 0.00000 -0.01437 -0.01433 2.02161 D32 -0.75104 -0.00002 0.00000 -0.01153 -0.01153 -0.76257 D33 -0.32056 0.00017 0.00000 0.00467 0.00466 -0.31590 D34 -3.10754 0.00021 0.00000 0.00750 0.00746 -3.10008 D35 -2.87554 -0.00002 0.00000 0.00584 0.00586 -2.86968 D36 0.62067 0.00002 0.00000 0.00868 0.00866 0.62933 D37 0.76585 -0.00003 0.00000 -0.00513 -0.00511 0.76073 D38 -0.64704 0.00030 0.00000 0.02188 0.02182 -0.62521 D39 3.09100 0.00004 0.00000 0.01361 0.01378 3.10478 D40 -2.02117 0.00000 0.00000 -0.00221 -0.00223 -2.02340 D41 2.84914 0.00033 0.00000 0.02480 0.02471 2.87384 D42 0.30398 0.00006 0.00000 0.01653 0.01667 0.32065 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.072331 0.001800 NO RMS Displacement 0.021782 0.001200 NO Predicted change in Energy=-1.046182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814672 1.277368 -0.423492 2 1 0 -1.778423 0.807786 -0.491516 3 1 0 -0.717122 2.159276 -1.032218 4 6 0 -0.113337 1.207001 0.773624 5 1 0 0.713303 1.880305 0.917895 6 6 0 -0.173034 0.064097 1.561770 7 1 0 -1.096013 -0.483277 1.611968 8 1 0 0.404433 0.023547 2.468805 9 6 0 0.171481 -0.066501 -1.560172 10 1 0 -0.413740 -0.026665 -2.462354 11 1 0 1.095307 0.478640 -1.618301 12 6 0 0.112658 -1.209150 -0.772496 13 1 0 -0.714304 -1.882589 -0.913912 14 6 0 0.816618 -1.274655 0.423249 15 1 0 1.777825 -0.798919 0.483460 16 1 0 0.729012 -2.156362 1.033680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074220 0.000000 3 H 1.076023 1.801455 0.000000 4 C 1.389212 2.128959 2.128956 0.000000 5 H 2.120745 3.057030 2.434519 1.075865 0.000000 6 C 2.413502 2.710412 3.378547 1.389592 2.121033 7 H 2.705941 2.560698 3.757441 2.127325 3.056449 8 H 3.379891 3.760770 4.251633 2.131264 2.438908 9 C 2.017553 2.389253 2.454065 2.673861 3.197568 10 H 2.453203 2.538281 2.629766 3.476166 4.041392 11 H 2.390304 3.104240 2.540262 2.777163 2.922821 12 C 2.676661 2.779059 3.478834 2.877385 3.572524 13 H 3.199361 2.923848 4.043597 3.571345 4.421872 14 C 3.144979 3.450738 4.032694 2.673236 3.195171 15 H 3.443046 4.022310 4.156075 2.772075 2.915507 16 H 4.036930 4.171286 4.998396 3.476980 4.038358 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076023 1.800660 0.000000 9 C 3.143608 3.441325 4.036710 0.000000 10 H 4.032338 4.156211 4.998826 1.076105 0.000000 11 H 3.448679 4.020175 4.169994 1.074250 1.801383 12 C 2.674243 2.770098 3.480044 1.389079 2.128611 13 H 3.195553 2.912704 4.040755 2.121425 2.435665 14 C 2.016903 2.386941 2.457544 2.410352 3.376087 15 H 2.390272 3.103563 2.550343 2.700594 3.751953 16 H 2.454181 2.542508 2.630007 3.377340 4.250146 11 12 13 14 15 11 H 0.000000 12 C 2.128291 0.000000 13 H 3.057165 1.075818 0.000000 14 C 2.705483 1.389121 2.121628 0.000000 15 H 2.552525 2.125676 3.055765 1.074183 0.000000 16 H 3.756382 2.130580 2.439513 1.075968 1.801500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983460 -1.201211 -0.255530 2 1 0 0.830080 -1.279390 -1.315866 3 1 0 1.311926 -2.116736 0.204633 4 6 0 1.411292 0.008686 0.276465 5 1 0 1.803658 0.012227 1.278224 6 6 0 0.967624 1.212237 -0.257941 7 1 0 0.808264 1.281213 -1.318070 8 1 0 1.289682 2.134822 0.192547 9 6 0 -0.968213 -1.210763 0.255745 10 1 0 -1.286083 -2.131039 -0.202572 11 1 0 -0.815260 -1.284958 1.316458 12 6 0 -1.412174 -0.007495 -0.277720 13 1 0 -1.802968 -0.008696 -1.280049 14 6 0 -0.981973 1.199548 0.258594 15 1 0 -0.827441 1.267537 1.319427 16 1 0 -1.311951 2.119016 -0.192406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920828 4.0417495 2.4749223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8593950320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000016 -0.000178 -0.001838 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312881 A.U. after 11 cycles NFock= 11 Conv=0.74D-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 0.000215187 0.000062740 0.000028228 2 1 0.000018115 -0.000004715 0.000245661 3 1 -0.000155128 0.000030907 -0.000003241 4 6 -0.000077066 0.000108631 0.000406096 5 1 -0.000041203 0.000056801 0.000039407 6 6 -0.000497985 -0.000094131 -0.000243606 7 1 -0.000170789 0.000234283 0.000161444 8 1 0.000255204 0.000028172 -0.000196009 9 6 -0.000332304 -0.000221273 -0.000909648 10 1 0.000153418 0.000116852 -0.000094816 11 1 0.000034641 -0.000118816 0.000121681 12 6 -0.000023352 0.000190657 0.000087103 13 1 0.000045239 -0.000034239 -0.000054222 14 6 0.000458166 -0.000220931 0.000267881 15 1 0.000139057 -0.000110597 0.000134366 16 1 -0.000021197 -0.000024343 0.000009674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909648 RMS 0.000221340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519872 RMS 0.000174899 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.18484 0.00593 0.00816 0.01466 0.01747 Eigenvalues --- 0.01920 0.02035 0.02165 0.02204 0.02666 Eigenvalues --- 0.02735 0.03192 0.04486 0.04848 0.05258 Eigenvalues --- 0.05333 0.06466 0.06977 0.07462 0.07697 Eigenvalues --- 0.07904 0.08960 0.12551 0.14055 0.14435 Eigenvalues --- 0.14824 0.15601 0.28267 0.37902 0.37992 Eigenvalues --- 0.38319 0.38363 0.38613 0.38621 0.38719 Eigenvalues --- 0.38782 0.38820 0.38974 0.40388 0.40909 Eigenvalues --- 0.50150 0.563561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A12 A6 A25 D34 1 0.25560 -0.24472 0.23809 -0.23558 -0.21280 D33 R12 R6 R14 R3 1 -0.20052 0.19891 -0.18595 -0.18483 0.18307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00143 0.00223 -0.00041 -0.18484 2 R2 0.00172 -0.00004 0.00006 0.00593 3 R3 0.03249 0.18307 0.00016 0.00816 4 R4 -0.65889 0.08674 0.00005 0.01466 5 R5 0.00000 0.00179 -0.00009 0.01747 6 R6 -0.03258 -0.18595 0.00002 0.01920 7 R7 -0.00143 0.00047 0.00006 0.02035 8 R8 -0.00172 -0.00177 -0.00008 0.02165 9 R9 0.65874 0.04208 -0.00012 0.02204 10 R10 -0.00172 -0.00026 -0.00024 0.02666 11 R11 -0.00143 0.00079 -0.00013 0.02735 12 R12 -0.03253 0.19891 0.00005 0.03192 13 R13 0.00000 -0.00041 0.00007 0.04486 14 R14 0.03257 -0.18483 0.00003 0.04848 15 R15 0.00143 0.00002 0.00014 0.05258 16 R16 0.00172 -0.00305 -0.00014 0.05333 17 A1 -0.01567 -0.01400 0.00009 0.06466 18 A2 -0.01459 -0.01404 0.00015 0.06977 19 A3 0.00885 0.05714 0.00023 0.07462 20 A4 -0.00218 -0.11535 -0.00023 0.07697 21 A5 -0.01691 -0.04978 0.00011 0.07904 22 A6 0.07323 0.23809 0.00015 0.08960 23 A7 0.00852 -0.05357 0.00073 0.12551 24 A8 -0.00007 0.03629 -0.00001 0.14055 25 A9 -0.00847 0.01793 -0.00053 0.14435 26 A10 0.01428 -0.00162 0.00000 0.14824 27 A11 0.00282 0.11534 -0.00006 0.15601 28 A12 -0.07319 -0.24472 -0.00061 0.28267 29 A13 0.01561 0.01496 0.00004 0.37902 30 A14 -0.00882 -0.02791 -0.00003 0.37992 31 A15 0.01694 0.03477 0.00000 0.38319 32 A16 0.01705 -0.00349 0.00000 0.38363 33 A17 -0.00902 0.01363 0.00000 0.38613 34 A18 -0.07330 0.25560 0.00013 0.38621 35 A19 0.01568 -0.00535 -0.00001 0.38719 36 A20 0.00242 -0.12506 0.00000 0.38782 37 A21 0.01456 -0.02859 0.00006 0.38820 38 A22 -0.00857 -0.03797 0.00012 0.38974 39 A23 0.00003 -0.00095 -0.00016 0.40388 40 A24 0.00854 0.04026 -0.00006 0.40909 41 A25 0.07333 -0.23558 -0.00045 0.50150 42 A26 0.00901 -0.06206 0.00085 0.56356 43 A27 -0.01708 0.07664 0.000001000.00000 44 A28 -0.01435 -0.01914 0.000001000.00000 45 A29 -0.00276 0.12965 0.000001000.00000 46 A30 -0.01568 0.00871 0.000001000.00000 47 D1 0.00929 0.11923 0.000001000.00000 48 D2 0.01106 0.11400 0.000001000.00000 49 D3 -0.05549 -0.14913 0.000001000.00000 50 D4 -0.05373 -0.15436 0.000001000.00000 51 D5 -0.06339 -0.13089 0.000001000.00000 52 D6 -0.06162 -0.13613 0.000001000.00000 53 D7 0.03926 -0.00246 0.000001000.00000 54 D8 -0.00011 0.06732 0.000001000.00000 55 D9 -0.04875 0.09098 0.000001000.00000 56 D10 0.08774 -0.00323 0.000001000.00000 57 D11 0.04837 0.06656 0.000001000.00000 58 D12 -0.00027 0.09021 0.000001000.00000 59 D13 0.00016 -0.10801 0.000001000.00000 60 D14 -0.03921 -0.03822 0.000001000.00000 61 D15 -0.08785 -0.01457 0.000001000.00000 62 D16 0.01088 0.07072 0.000001000.00000 63 D17 -0.05409 -0.16943 0.000001000.00000 64 D18 -0.06164 -0.13269 0.000001000.00000 65 D19 0.00927 0.07969 0.000001000.00000 66 D20 -0.05569 -0.16046 0.000001000.00000 67 D21 -0.06325 -0.12373 0.000001000.00000 68 D22 -0.08795 0.01039 0.000001000.00000 69 D23 -0.03941 0.02085 0.000001000.00000 70 D24 -0.00035 -0.07707 0.000001000.00000 71 D25 -0.04851 0.08179 0.000001000.00000 72 D26 0.00003 0.09225 0.000001000.00000 73 D27 0.03909 -0.00567 0.000001000.00000 74 D28 0.00018 0.11942 0.000001000.00000 75 D29 0.04872 0.12988 0.000001000.00000 76 D30 0.08778 0.03196 0.000001000.00000 77 D31 0.06356 -0.12121 0.000001000.00000 78 D32 0.06185 -0.13350 0.000001000.00000 79 D33 0.05562 -0.20052 0.000001000.00000 80 D34 0.05392 -0.21280 0.000001000.00000 81 D35 -0.00915 0.09158 0.000001000.00000 82 D36 -0.01085 0.07930 0.000001000.00000 83 D37 0.06161 -0.14579 0.000001000.00000 84 D38 -0.01088 0.08364 0.000001000.00000 85 D39 0.05403 -0.13627 0.000001000.00000 86 D40 0.06333 -0.14238 0.000001000.00000 87 D41 -0.00915 0.08705 0.000001000.00000 88 D42 0.05576 -0.13287 0.000001000.00000 RFO step: Lambda0=8.932543443D-07 Lambda=-2.05997963D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00344906 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 -0.00003 0.00000 0.00004 0.00004 2.03003 R2 2.03339 0.00001 0.00000 -0.00005 -0.00005 2.03334 R3 2.62523 -0.00041 0.00000 0.00016 0.00016 2.62539 R4 5.94315 0.00039 0.00000 0.00307 0.00307 5.94622 R5 2.03309 0.00001 0.00000 -0.00003 -0.00003 2.03306 R6 2.62595 -0.00043 0.00000 -0.00069 -0.00069 2.62526 R7 2.03005 0.00003 0.00000 -0.00004 -0.00004 2.03001 R8 2.03339 -0.00003 0.00000 -0.00007 -0.00007 2.03331 R9 5.94056 0.00045 0.00000 0.00682 0.00682 5.94738 R10 2.03354 0.00000 0.00000 -0.00020 -0.00020 2.03334 R11 2.03004 -0.00004 0.00000 -0.00002 -0.00002 2.03002 R12 2.62498 0.00016 0.00000 0.00038 0.00038 2.62536 R13 2.03300 -0.00001 0.00000 0.00008 0.00008 2.03308 R14 2.62506 0.00052 0.00000 0.00022 0.00023 2.62528 R15 2.02991 0.00008 0.00000 0.00010 0.00010 2.03001 R16 2.03329 0.00003 0.00000 0.00006 0.00006 2.03334 A1 1.98645 0.00003 0.00000 0.00012 0.00013 1.98658 A2 2.07756 -0.00015 0.00000 -0.00280 -0.00280 2.07477 A3 1.69883 -0.00009 0.00000 -0.00418 -0.00417 1.69466 A4 2.07515 0.00005 0.00000 0.00197 0.00196 2.07710 A5 2.45020 0.00010 0.00000 0.00371 0.00370 2.45390 A6 1.00632 0.00002 0.00000 0.00136 0.00135 1.00768 A7 2.06207 0.00013 0.00000 0.00071 0.00071 2.06278 A8 2.10450 -0.00035 0.00000 -0.00134 -0.00134 2.10316 A9 2.06199 0.00020 0.00000 0.00086 0.00086 2.06285 A10 2.07430 0.00008 0.00000 0.00042 0.00042 2.07471 A11 2.07835 -0.00040 0.00000 -0.00138 -0.00138 2.07697 A12 1.00770 0.00049 0.00000 0.00009 0.00008 1.00778 A13 1.98504 0.00018 0.00000 0.00168 0.00168 1.98672 A14 1.69048 0.00002 0.00000 0.00389 0.00389 1.69437 A15 2.46030 -0.00027 0.00000 -0.00619 -0.00619 2.45411 A16 2.45193 0.00010 0.00000 0.00180 0.00180 2.45373 A17 1.69804 -0.00003 0.00000 -0.00313 -0.00313 1.69491 A18 1.00794 -0.00017 0.00000 -0.00028 -0.00028 1.00765 A19 1.98617 -0.00003 0.00000 0.00044 0.00044 1.98661 A20 2.07467 0.00029 0.00000 0.00220 0.00219 2.07687 A21 2.07663 -0.00027 0.00000 -0.00171 -0.00171 2.07492 A22 2.06342 -0.00004 0.00000 -0.00070 -0.00070 2.06272 A23 2.10069 0.00010 0.00000 0.00259 0.00259 2.10328 A24 2.06369 -0.00001 0.00000 -0.00094 -0.00094 2.06275 A25 1.00880 0.00024 0.00000 -0.00077 -0.00077 1.00802 A26 1.69094 0.00014 0.00000 0.00310 0.00310 1.69404 A27 2.45825 -0.00017 0.00000 -0.00353 -0.00353 2.45472 A28 2.07240 0.00010 0.00000 0.00248 0.00248 2.07489 A29 2.07800 -0.00015 0.00000 -0.00099 -0.00099 2.07701 A30 1.98666 -0.00003 0.00000 -0.00027 -0.00027 1.98639 D1 -2.86891 0.00001 0.00000 -0.00223 -0.00223 -2.87115 D2 0.62809 0.00003 0.00000 -0.00315 -0.00315 0.62494 D3 -0.31194 -0.00011 0.00000 -0.00350 -0.00350 -0.31544 D4 -3.09812 -0.00009 0.00000 -0.00441 -0.00442 -3.10254 D5 2.02308 0.00000 0.00000 0.00046 0.00046 2.02355 D6 -0.76310 0.00003 0.00000 -0.00046 -0.00046 -0.76355 D7 1.04599 0.00014 0.00000 0.00470 0.00470 1.05070 D8 3.13616 0.00012 0.00000 0.00583 0.00583 -3.14120 D9 -0.66093 0.00004 0.00000 0.00557 0.00557 -0.65536 D10 -1.44225 0.00007 0.00000 0.00678 0.00678 -1.43547 D11 0.64791 0.00005 0.00000 0.00790 0.00791 0.65582 D12 3.13401 -0.00004 0.00000 0.00765 0.00765 -3.14153 D13 3.13773 0.00002 0.00000 0.00379 0.00379 3.14151 D14 -1.05529 0.00000 0.00000 0.00491 0.00491 -1.05038 D15 1.43081 -0.00009 0.00000 0.00466 0.00465 1.43546 D16 -0.62138 -0.00027 0.00000 -0.00356 -0.00356 -0.62494 D17 3.10798 -0.00007 0.00000 -0.00542 -0.00542 3.10256 D18 0.76178 0.00004 0.00000 0.00149 0.00149 0.76327 D19 2.87561 -0.00023 0.00000 -0.00445 -0.00445 2.87116 D20 0.32179 -0.00003 0.00000 -0.00631 -0.00631 0.31548 D21 -2.02442 0.00008 0.00000 0.00060 0.00060 -2.02382 D22 -1.43886 0.00002 0.00000 0.00258 0.00258 -1.43628 D23 1.05011 0.00005 0.00000 0.00010 0.00010 1.05020 D24 3.14089 -0.00021 0.00000 0.00015 0.00015 3.14104 D25 0.65413 -0.00001 0.00000 0.00050 0.00050 0.65464 D26 -3.14008 0.00002 0.00000 -0.00198 -0.00198 3.14112 D27 -1.04930 -0.00024 0.00000 -0.00193 -0.00192 -1.05122 D28 3.13905 0.00000 0.00000 0.00185 0.00185 3.14090 D29 -0.65517 0.00003 0.00000 -0.00063 -0.00063 -0.65580 D30 1.43562 -0.00024 0.00000 -0.00058 -0.00058 1.43504 D31 2.02161 0.00001 0.00000 0.00213 0.00213 2.02374 D32 -0.76257 -0.00016 0.00000 -0.00062 -0.00062 -0.76319 D33 -0.31590 0.00002 0.00000 0.00078 0.00078 -0.31512 D34 -3.10008 -0.00014 0.00000 -0.00197 -0.00197 -3.10205 D35 -2.86968 0.00005 0.00000 -0.00106 -0.00106 -2.87073 D36 0.62933 -0.00012 0.00000 -0.00381 -0.00381 0.62552 D37 0.76073 0.00027 0.00000 0.00238 0.00238 0.76311 D38 -0.62521 0.00000 0.00000 0.00054 0.00054 -0.62468 D39 3.10478 0.00015 0.00000 -0.00162 -0.00162 3.10316 D40 -2.02340 0.00011 0.00000 -0.00042 -0.00042 -2.02381 D41 2.87384 -0.00017 0.00000 -0.00226 -0.00226 2.87158 D42 0.32065 -0.00001 0.00000 -0.00442 -0.00441 0.31624 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.012147 0.001800 NO RMS Displacement 0.003449 0.001200 NO Predicted change in Energy=-9.861322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816069 1.277110 -0.422509 2 1 0 -1.778507 0.804252 -0.486701 3 1 0 -0.723551 2.158887 -1.032160 4 6 0 -0.113303 1.208464 0.773968 5 1 0 0.713253 1.882062 0.917236 6 6 0 -0.173492 0.066340 1.562562 7 1 0 -1.097676 -0.478592 1.616574 8 1 0 0.408953 0.025125 2.466332 9 6 0 0.173133 -0.066579 -1.562683 10 1 0 -0.409714 -0.025788 -2.466230 11 1 0 1.097068 0.478720 -1.617326 12 6 0 0.113565 -1.208629 -0.773837 13 1 0 -0.712732 -1.882577 -0.917009 14 6 0 0.816235 -1.276789 0.422657 15 1 0 1.778319 -0.803261 0.487078 16 1 0 0.724508 -2.158839 1.032040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.075995 1.801525 0.000000 4 C 1.389299 2.127340 2.130212 0.000000 5 H 2.121252 3.056399 2.437454 1.075850 0.000000 6 C 2.412338 2.705562 3.378446 1.389226 2.121228 7 H 2.705485 2.555970 3.756602 2.127236 3.056341 8 H 3.378394 3.756650 4.251464 2.130055 2.437316 9 C 2.020896 2.392694 2.457274 2.677260 3.199833 10 H 2.457532 2.545799 2.632082 3.479960 4.043363 11 H 2.392720 3.106962 2.545591 2.777735 2.922445 12 C 2.677041 2.777422 3.479606 2.879151 3.573755 13 H 3.199817 2.922343 4.043119 3.573969 4.423844 14 C 3.146605 3.448238 4.036248 2.676554 3.198992 15 H 3.447629 4.022854 4.164343 2.776252 2.920678 16 H 4.036686 4.165521 5.000055 3.479548 4.042547 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075983 1.801596 0.000000 9 C 3.147217 3.448535 4.036952 0.000000 10 H 4.036763 4.165047 5.000297 1.075998 0.000000 11 H 3.449068 4.023862 4.165995 1.074241 1.801544 12 C 2.677071 2.777432 3.479670 1.389282 2.130053 13 H 3.199583 2.922055 4.042834 2.121203 2.437123 14 C 2.020628 2.392825 2.457126 2.412418 3.378405 15 H 2.392162 3.106851 2.545356 2.705705 3.756858 16 H 2.457495 2.546619 2.631819 3.378484 4.251383 11 12 13 14 15 11 H 0.000000 12 C 2.127416 0.000000 13 H 3.056395 1.075859 0.000000 14 C 2.705958 1.389240 2.121185 0.000000 15 H 2.556579 2.127354 3.056423 1.074237 0.000000 16 H 3.756948 2.130104 2.437370 1.075999 1.801414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973685 -1.208981 -0.256611 2 1 0 0.819572 -1.280540 -1.317332 3 1 0 1.294429 -2.129462 0.199024 4 6 0 1.412467 -0.003982 0.277802 5 1 0 1.803878 -0.005010 1.279925 6 6 0 0.980805 1.203346 -0.256966 7 1 0 0.827137 1.275419 -1.317709 8 1 0 1.307050 2.121983 0.198458 9 6 0 -0.980964 -1.203464 0.256552 10 1 0 -1.307309 -2.121812 -0.199417 11 1 0 -0.827300 -1.276307 1.317248 12 6 0 -1.412588 0.004200 -0.277632 13 1 0 -1.804287 0.005552 -1.279651 14 6 0 -0.973392 1.208942 0.256867 15 1 0 -0.818533 1.280257 1.317489 16 1 0 -1.294708 2.129552 -0.198112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905454 4.0330183 2.4713861 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7509865452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000015 0.000283 0.004422 Ang= -0.51 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322368 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000044140 0.000009581 0.000023250 2 1 0.000010409 -0.000010761 -0.000007349 3 1 -0.000009227 0.000001874 0.000010153 4 6 -0.000033798 0.000037708 -0.000100222 5 1 -0.000000880 0.000000753 0.000003751 6 6 0.000038535 -0.000024728 -0.000019087 7 1 0.000013410 -0.000024474 -0.000002307 8 1 -0.000015535 -0.000011923 0.000014468 9 6 -0.000033463 -0.000039506 0.000038972 10 1 0.000013259 0.000015660 -0.000003478 11 1 -0.000010963 0.000009626 0.000021403 12 6 -0.000037202 0.000056878 -0.000015607 13 1 0.000010994 -0.000006033 -0.000003319 14 6 0.000019712 -0.000022747 0.000049229 15 1 0.000006573 -0.000004639 -0.000023080 16 1 -0.000015963 0.000012731 0.000013224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100222 RMS 0.000026757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076847 RMS 0.000016901 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18772 0.00636 0.00944 0.01524 0.01742 Eigenvalues --- 0.01902 0.01982 0.02151 0.02198 0.02573 Eigenvalues --- 0.02765 0.03213 0.04463 0.04834 0.05261 Eigenvalues --- 0.05380 0.06475 0.06980 0.07461 0.07657 Eigenvalues --- 0.07820 0.09070 0.12686 0.14063 0.14462 Eigenvalues --- 0.14883 0.15637 0.28374 0.37909 0.37993 Eigenvalues --- 0.38320 0.38363 0.38613 0.38625 0.38720 Eigenvalues --- 0.38783 0.38821 0.38982 0.40390 0.41019 Eigenvalues --- 0.50319 0.564651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A12 A6 A25 D34 1 0.25428 -0.24455 0.23839 -0.23665 -0.21156 R12 D33 R6 R3 R14 1 0.20051 -0.19865 -0.18723 0.18453 -0.18429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00143 0.00225 -0.00004 -0.18772 2 R2 0.00172 0.00011 0.00002 0.00636 3 R3 0.03256 0.18453 -0.00002 0.00944 4 R4 -0.65876 0.07793 -0.00002 0.01524 5 R5 0.00000 0.00167 -0.00001 0.01742 6 R6 -0.03256 -0.18723 0.00002 0.01902 7 R7 -0.00143 0.00031 -0.00003 0.01982 8 R8 -0.00172 -0.00188 0.00002 0.02151 9 R9 0.65883 0.03587 0.00001 0.02198 10 R10 -0.00172 -0.00011 0.00000 0.02573 11 R11 -0.00143 0.00096 0.00001 0.02765 12 R12 -0.03254 0.20051 -0.00001 0.03213 13 R13 0.00000 -0.00051 -0.00003 0.04463 14 R14 0.03255 -0.18429 -0.00003 0.04834 15 R15 0.00143 0.00011 0.00000 0.05261 16 R16 0.00172 -0.00302 0.00002 0.05380 17 A1 -0.01567 -0.01445 -0.00002 0.06475 18 A2 -0.01444 -0.01312 0.00000 0.06980 19 A3 0.00896 0.05819 -0.00002 0.07461 20 A4 -0.00247 -0.11712 0.00000 0.07657 21 A5 -0.01709 -0.04945 0.00000 0.07820 22 A6 0.07334 0.23839 -0.00003 0.09070 23 A7 0.00844 -0.05322 0.00000 0.12686 24 A8 0.00000 0.03451 0.00001 0.14063 25 A9 -0.00844 0.01902 0.00001 0.14462 26 A10 0.01444 -0.00080 -0.00001 0.14883 27 A11 0.00248 0.11403 0.00000 0.15637 28 A12 -0.07333 -0.24455 0.00007 0.28374 29 A13 0.01567 0.01491 0.00002 0.37909 30 A14 -0.00895 -0.02860 0.00001 0.37993 31 A15 0.01707 0.03574 0.00000 0.38320 32 A16 0.01705 -0.00434 0.00000 0.38363 33 A17 -0.00893 0.01552 0.00000 0.38613 34 A18 -0.07333 0.25428 -0.00001 0.38625 35 A19 0.01568 -0.00468 0.00000 0.38720 36 A20 0.00244 -0.12623 0.00000 0.38783 37 A21 0.01447 -0.02828 0.00000 0.38821 38 A22 -0.00845 -0.03771 -0.00002 0.38982 39 A23 0.00001 -0.00155 0.00002 0.40390 40 A24 0.00845 0.04079 0.00008 0.41019 41 A25 0.07333 -0.23665 0.00006 0.50319 42 A26 0.00892 -0.06207 0.00000 0.56465 43 A27 -0.01706 0.07860 0.000001000.00000 44 A28 -0.01443 -0.01951 0.000001000.00000 45 A29 -0.00251 0.13062 0.000001000.00000 46 A30 -0.01567 0.00733 0.000001000.00000 47 D1 0.00920 0.12077 0.000001000.00000 48 D2 0.01086 0.11636 0.000001000.00000 49 D3 -0.05567 -0.14917 0.000001000.00000 50 D4 -0.05401 -0.15358 0.000001000.00000 51 D5 -0.06340 -0.12972 0.000001000.00000 52 D6 -0.06175 -0.13412 0.000001000.00000 53 D7 0.03923 -0.00247 0.000001000.00000 54 D8 -0.00002 0.06657 0.000001000.00000 55 D9 -0.04861 0.09047 0.000001000.00000 56 D10 0.08778 -0.00530 0.000001000.00000 57 D11 0.04853 0.06374 0.000001000.00000 58 D12 -0.00006 0.08764 0.000001000.00000 59 D13 0.00000 -0.10840 0.000001000.00000 60 D14 -0.03925 -0.03936 0.000001000.00000 61 D15 -0.08784 -0.01546 0.000001000.00000 62 D16 0.01091 0.06853 0.000001000.00000 63 D17 -0.05397 -0.17116 0.000001000.00000 64 D18 -0.06170 -0.13548 0.000001000.00000 65 D19 0.00922 0.07846 0.000001000.00000 66 D20 -0.05566 -0.16124 0.000001000.00000 67 D21 -0.06339 -0.12555 0.000001000.00000 68 D22 -0.08782 0.00877 0.000001000.00000 69 D23 -0.03926 0.02336 0.000001000.00000 70 D24 -0.00003 -0.07619 0.000001000.00000 71 D25 -0.04857 0.07997 0.000001000.00000 72 D26 -0.00001 0.09456 0.000001000.00000 73 D27 0.03922 -0.00499 0.000001000.00000 74 D28 -0.00003 0.11763 0.000001000.00000 75 D29 0.04853 0.13222 0.000001000.00000 76 D30 0.08777 0.03267 0.000001000.00000 77 D31 0.06337 -0.11974 0.000001000.00000 78 D32 0.06167 -0.13265 0.000001000.00000 79 D33 0.05564 -0.19865 0.000001000.00000 80 D34 0.05395 -0.21156 0.000001000.00000 81 D35 -0.00923 0.09463 0.000001000.00000 82 D36 -0.01092 0.08172 0.000001000.00000 83 D37 0.06171 -0.14548 0.000001000.00000 84 D38 -0.01087 0.08499 0.000001000.00000 85 D39 0.05401 -0.13434 0.000001000.00000 86 D40 0.06337 -0.14281 0.000001000.00000 87 D41 -0.00922 0.08765 0.000001000.00000 88 D42 0.05567 -0.13168 0.000001000.00000 RFO step: Lambda0=7.360218240D-09 Lambda=-3.70544036D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072550 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R2 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R3 2.62539 -0.00004 0.00000 -0.00008 -0.00008 2.62531 R4 5.94622 -0.00002 0.00000 0.00023 0.00023 5.94645 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62526 0.00008 0.00000 0.00015 0.00015 2.62541 R7 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R8 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R9 5.94738 -0.00007 0.00000 -0.00162 -0.00162 5.94576 R10 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R12 2.62536 -0.00001 0.00000 0.00000 0.00000 2.62537 R13 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62528 0.00004 0.00000 0.00012 0.00012 2.62541 R15 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.03334 0.00000 0.00000 -0.00003 -0.00003 2.03332 A1 1.98658 0.00000 0.00000 0.00000 0.00000 1.98657 A2 2.07477 -0.00001 0.00000 -0.00018 -0.00018 2.07459 A3 1.69466 -0.00001 0.00000 -0.00065 -0.00065 1.69401 A4 2.07710 0.00002 0.00000 -0.00003 -0.00003 2.07708 A5 2.45390 0.00002 0.00000 0.00087 0.00087 2.45478 A6 1.00768 -0.00002 0.00000 0.00011 0.00011 1.00779 A7 2.06278 0.00000 0.00000 0.00004 0.00004 2.06283 A8 2.10316 0.00001 0.00000 0.00000 0.00000 2.10316 A9 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A10 2.07471 0.00000 0.00000 0.00003 0.00003 2.07475 A11 2.07697 0.00002 0.00000 0.00015 0.00015 2.07712 A12 1.00778 -0.00002 0.00000 -0.00006 -0.00006 1.00772 A13 1.98672 -0.00002 0.00000 -0.00034 -0.00034 1.98638 A14 1.69437 -0.00001 0.00000 0.00028 0.00028 1.69465 A15 2.45411 0.00002 0.00000 0.00012 0.00012 2.45423 A16 2.45373 0.00001 0.00000 0.00101 0.00101 2.45474 A17 1.69491 -0.00001 0.00000 -0.00108 -0.00108 1.69384 A18 1.00765 -0.00002 0.00000 0.00022 0.00022 1.00787 A19 1.98661 0.00000 0.00000 0.00001 0.00001 1.98662 A20 2.07687 0.00002 0.00000 0.00024 0.00024 2.07711 A21 2.07492 0.00000 0.00000 -0.00027 -0.00027 2.07465 A22 2.06272 -0.00001 0.00000 0.00010 0.00010 2.06281 A23 2.10328 0.00002 0.00000 -0.00015 -0.00015 2.10313 A24 2.06275 -0.00001 0.00000 0.00010 0.00010 2.06284 A25 1.00802 -0.00003 0.00000 -0.00037 -0.00037 1.00765 A26 1.69404 0.00000 0.00000 0.00085 0.00085 1.69489 A27 2.45472 0.00000 0.00000 -0.00096 -0.00096 2.45376 A28 2.07489 -0.00001 0.00000 -0.00019 -0.00019 2.07470 A29 2.07701 0.00002 0.00000 0.00013 0.00013 2.07714 A30 1.98639 0.00000 0.00000 0.00014 0.00014 1.98653 D1 -2.87115 -0.00001 0.00000 0.00002 0.00002 -2.87113 D2 0.62494 0.00000 0.00000 -0.00003 -0.00003 0.62491 D3 -0.31544 0.00000 0.00000 -0.00036 -0.00036 -0.31581 D4 -3.10254 0.00000 0.00000 -0.00041 -0.00041 -3.10296 D5 2.02355 0.00002 0.00000 0.00070 0.00070 2.02425 D6 -0.76355 0.00002 0.00000 0.00065 0.00065 -0.76290 D7 1.05070 -0.00001 0.00000 0.00023 0.00023 1.05093 D8 -3.14120 -0.00001 0.00000 -0.00047 -0.00047 3.14152 D9 -0.65536 0.00000 0.00000 -0.00001 -0.00001 -0.65537 D10 -1.43547 -0.00001 0.00000 0.00009 0.00009 -1.43538 D11 0.65582 -0.00001 0.00000 -0.00061 -0.00061 0.65521 D12 -3.14153 0.00000 0.00000 -0.00015 -0.00015 3.14151 D13 3.14151 0.00000 0.00000 0.00042 0.00042 -3.14125 D14 -1.05038 -0.00001 0.00000 -0.00028 -0.00028 -1.05066 D15 1.43546 0.00000 0.00000 0.00018 0.00018 1.43564 D16 -0.62494 0.00001 0.00000 -0.00036 -0.00036 -0.62530 D17 3.10256 0.00000 0.00000 0.00004 0.00004 3.10260 D18 0.76327 -0.00001 0.00000 -0.00004 -0.00004 0.76323 D19 2.87116 0.00001 0.00000 -0.00042 -0.00042 2.87074 D20 0.31548 0.00000 0.00000 -0.00002 -0.00002 0.31545 D21 -2.02382 -0.00001 0.00000 -0.00010 -0.00010 -2.02392 D22 -1.43628 0.00000 0.00000 0.00110 0.00110 -1.43518 D23 1.05020 0.00000 0.00000 0.00059 0.00059 1.05080 D24 3.14104 0.00001 0.00000 0.00092 0.00092 -3.14122 D25 0.65464 0.00001 0.00000 0.00097 0.00097 0.65560 D26 3.14112 0.00001 0.00000 0.00046 0.00046 3.14159 D27 -1.05122 0.00002 0.00000 0.00079 0.00079 -1.05043 D28 3.14090 0.00000 0.00000 0.00097 0.00097 -3.14132 D29 -0.65580 0.00000 0.00000 0.00046 0.00046 -0.65533 D30 1.43504 0.00000 0.00000 0.00080 0.00080 1.43584 D31 2.02374 0.00001 0.00000 0.00037 0.00037 2.02412 D32 -0.76319 0.00001 0.00000 0.00023 0.00023 -0.76297 D33 -0.31512 0.00000 0.00000 -0.00078 -0.00078 -0.31590 D34 -3.10205 0.00000 0.00000 -0.00093 -0.00093 -3.10298 D35 -2.87073 -0.00002 0.00000 -0.00074 -0.00074 -2.87148 D36 0.62552 -0.00002 0.00000 -0.00089 -0.00089 0.62463 D37 0.76311 -0.00001 0.00000 0.00005 0.00005 0.76316 D38 -0.62468 0.00000 0.00000 -0.00100 -0.00100 -0.62567 D39 3.10316 -0.00002 0.00000 -0.00120 -0.00120 3.10197 D40 -2.02381 -0.00001 0.00000 -0.00010 -0.00010 -2.02391 D41 2.87158 0.00000 0.00000 -0.00115 -0.00115 2.87044 D42 0.31624 -0.00002 0.00000 -0.00135 -0.00135 0.31489 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002842 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-1.815887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816278 1.276843 -0.422816 2 1 0 -1.778449 0.803417 -0.486681 3 1 0 -0.724575 2.158810 -1.032305 4 6 0 -0.113329 1.208601 0.773526 5 1 0 0.712885 1.882636 0.916712 6 6 0 -0.172837 0.066411 1.562214 7 1 0 -1.096827 -0.478827 1.616661 8 1 0 0.409673 0.025386 2.465961 9 6 0 0.173220 -0.066228 -1.562243 10 1 0 -0.408810 -0.025078 -2.466292 11 1 0 1.097195 0.479104 -1.615822 12 6 0 0.113298 -1.208527 -0.773781 13 1 0 -0.713063 -1.882325 -0.917238 14 6 0 0.815998 -1.277091 0.422747 15 1 0 1.778580 -0.804505 0.486784 16 1 0 0.723311 -2.158722 1.032566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075989 1.801512 0.000000 4 C 1.389254 2.127186 2.130151 0.000000 5 H 2.121241 3.056301 2.437464 1.075852 0.000000 6 C 2.412366 2.705391 3.378473 1.389305 2.121286 7 H 2.705652 2.555936 3.756690 2.127336 3.056386 8 H 3.378481 3.756501 4.251574 2.130226 2.437517 9 C 2.020208 2.392097 2.457166 2.676400 3.199145 10 H 2.456994 2.545816 2.631614 3.479324 4.042560 11 H 2.391867 3.106359 2.545732 2.776061 2.920843 12 C 2.676630 2.776518 3.479630 2.878893 3.573872 13 H 3.199289 2.921240 4.042790 3.573820 4.423985 14 C 3.146725 3.447714 4.036825 2.676819 3.199768 15 H 3.448575 4.023122 4.165892 2.777434 2.922546 16 H 4.036282 4.164274 5.000115 3.479358 4.043032 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075991 1.801411 0.000000 9 C 3.146360 3.447998 4.036177 0.000000 10 H 4.036449 4.165305 4.999958 1.075991 0.000000 11 H 3.447204 4.022476 4.164072 1.074238 1.801541 12 C 2.676605 2.776883 3.479412 1.389284 2.130198 13 H 3.199547 2.921939 4.043010 2.121259 2.437520 14 C 2.020193 2.391978 2.456882 2.412372 3.378496 15 H 2.392295 3.106550 2.545539 2.705688 3.756706 16 H 2.456588 2.544821 2.631219 3.378485 4.251605 11 12 13 14 15 11 H 0.000000 12 C 2.127248 0.000000 13 H 3.056371 1.075851 0.000000 14 C 2.705375 1.389305 2.121296 0.000000 15 H 2.555952 2.127305 3.056348 1.074245 0.000000 16 H 3.756578 2.130229 2.437479 1.075985 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979110 -1.204455 -0.256954 2 1 0 0.824838 -1.276206 -1.317631 3 1 0 1.304782 -2.123535 0.197999 4 6 0 1.412404 0.002405 0.277624 5 1 0 1.804366 0.002949 1.279533 6 6 0 0.974708 1.207907 -0.256565 7 1 0 0.820478 1.279726 -1.317253 8 1 0 1.296748 2.128031 0.198868 9 6 0 -0.974632 -1.207862 0.256970 10 1 0 -1.296871 -2.128171 -0.197949 11 1 0 -0.819837 -1.279017 1.317612 12 6 0 -1.412432 -0.002603 -0.277626 13 1 0 -1.804322 -0.003527 -1.279563 14 6 0 -0.979222 1.204506 0.256589 15 1 0 -0.825619 1.276929 1.317327 16 1 0 -1.304185 2.123428 -0.199179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906750 4.0343445 2.4718665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7657659208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000023 -0.000056 -0.002382 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322405 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000028383 -0.000010530 0.000038992 2 1 -0.000009078 0.000009895 -0.000012527 3 1 0.000007482 -0.000007792 -0.000012167 4 6 0.000014036 0.000003588 0.000043770 5 1 0.000002073 -0.000002780 -0.000000234 6 6 -0.000007965 0.000008440 -0.000003501 7 1 -0.000003166 0.000007197 -0.000006567 8 1 0.000003330 0.000015230 0.000001523 9 6 0.000026987 -0.000022017 0.000003486 10 1 0.000001735 0.000003353 0.000001589 11 1 0.000006377 -0.000011254 -0.000029411 12 6 0.000000968 -0.000011359 -0.000005669 13 1 -0.000003218 0.000004232 0.000003364 14 6 -0.000020793 0.000026105 -0.000011776 15 1 -0.000008918 0.000012025 0.000013099 16 1 0.000018533 -0.000024330 -0.000023972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043770 RMS 0.000015349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044504 RMS 0.000012775 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19007 0.00373 0.00955 0.01580 0.01735 Eigenvalues --- 0.01907 0.02122 0.02177 0.02432 0.02686 Eigenvalues --- 0.02793 0.03332 0.04447 0.04843 0.05266 Eigenvalues --- 0.05407 0.06541 0.07006 0.07466 0.07648 Eigenvalues --- 0.07845 0.09112 0.12736 0.14067 0.14483 Eigenvalues --- 0.14943 0.15662 0.28498 0.37919 0.37996 Eigenvalues --- 0.38320 0.38363 0.38613 0.38627 0.38720 Eigenvalues --- 0.38783 0.38821 0.38988 0.40413 0.41094 Eigenvalues --- 0.50489 0.565511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A18 A12 A6 A25 D34 1 0.25348 -0.24453 0.23831 -0.23638 -0.21001 R12 D33 R6 R3 R14 1 0.20146 -0.19630 -0.18963 0.18595 -0.18532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00143 0.00240 -0.00001 -0.19007 2 R2 0.00172 0.00023 0.00000 0.00373 3 R3 0.03255 0.18595 0.00000 0.00955 4 R4 -0.65882 0.07351 0.00001 0.01580 5 R5 0.00000 0.00160 0.00000 0.01735 6 R6 -0.03254 -0.18963 0.00000 0.01907 7 R7 -0.00143 0.00005 0.00000 0.02122 8 R8 -0.00172 -0.00201 0.00000 0.02177 9 R9 0.65878 0.03665 0.00002 0.02432 10 R10 -0.00172 -0.00004 0.00003 0.02686 11 R11 -0.00143 0.00111 0.00000 0.02793 12 R12 -0.03255 0.20146 0.00003 0.03332 13 R13 0.00000 -0.00056 0.00001 0.04447 14 R14 0.03254 -0.18532 0.00001 0.04843 15 R15 0.00143 -0.00004 0.00000 0.05266 16 R16 0.00172 -0.00296 0.00002 0.05407 17 A1 -0.01567 -0.01464 -0.00002 0.06541 18 A2 -0.01443 -0.01190 -0.00002 0.07006 19 A3 0.00895 0.05903 0.00001 0.07466 20 A4 -0.00251 -0.11771 0.00001 0.07648 21 A5 -0.01706 -0.05051 -0.00002 0.07845 22 A6 0.07330 0.23831 0.00001 0.09112 23 A7 0.00844 -0.05271 -0.00002 0.12736 24 A8 0.00000 0.03335 0.00000 0.14067 25 A9 -0.00845 0.01973 0.00000 0.14483 26 A10 0.01446 -0.00065 -0.00001 0.14943 27 A11 0.00248 0.11351 0.00000 0.15662 28 A12 -0.07331 -0.24453 -0.00005 0.28498 29 A13 0.01567 0.01591 -0.00002 0.37919 30 A14 -0.00896 -0.02884 -0.00001 0.37996 31 A15 0.01707 0.03478 0.00000 0.38320 32 A16 0.01706 -0.00610 0.00000 0.38363 33 A17 -0.00893 0.01784 0.00000 0.38613 34 A18 -0.07333 0.25348 0.00000 0.38627 35 A19 0.01567 -0.00472 0.00000 0.38720 36 A20 0.00251 -0.12704 0.00000 0.38783 37 A21 0.01442 -0.02752 0.00000 0.38821 38 A22 -0.00844 -0.03744 0.00001 0.38988 39 A23 -0.00001 -0.00181 -0.00002 0.40413 40 A24 0.00844 0.04102 -0.00004 0.41094 41 A25 0.07334 -0.23638 -0.00007 0.50489 42 A26 0.00894 -0.06384 -0.00001 0.56551 43 A27 -0.01707 0.08141 0.000001000.00000 44 A28 -0.01447 -0.01944 0.000001000.00000 45 A29 -0.00244 0.13133 0.000001000.00000 46 A30 -0.01568 0.00620 0.000001000.00000 47 D1 0.00921 0.12045 0.000001000.00000 48 D2 0.01090 0.11569 0.000001000.00000 49 D3 -0.05566 -0.14851 0.000001000.00000 50 D4 -0.05397 -0.15327 0.000001000.00000 51 D5 -0.06337 -0.13027 0.000001000.00000 52 D6 -0.06169 -0.13503 0.000001000.00000 53 D7 0.03922 -0.00303 0.000001000.00000 54 D8 -0.00001 0.06691 0.000001000.00000 55 D9 -0.04857 0.08940 0.000001000.00000 56 D10 0.08778 -0.00532 0.000001000.00000 57 D11 0.04855 0.06462 0.000001000.00000 58 D12 -0.00001 0.08711 0.000001000.00000 59 D13 -0.00005 -0.10823 0.000001000.00000 60 D14 -0.03928 -0.03829 0.000001000.00000 61 D15 -0.08785 -0.01580 0.000001000.00000 62 D16 0.01088 0.06940 0.000001000.00000 63 D17 -0.05399 -0.17166 0.000001000.00000 64 D18 -0.06172 -0.13499 0.000001000.00000 65 D19 0.00921 0.07901 0.000001000.00000 66 D20 -0.05566 -0.16205 0.000001000.00000 67 D21 -0.06339 -0.12538 0.000001000.00000 68 D22 -0.08785 0.00712 0.000001000.00000 69 D23 -0.03927 0.02349 0.000001000.00000 70 D24 0.00000 -0.07685 0.000001000.00000 71 D25 -0.04861 0.07856 0.000001000.00000 72 D26 -0.00003 0.09493 0.000001000.00000 73 D27 0.03924 -0.00541 0.000001000.00000 74 D28 -0.00005 0.11639 0.000001000.00000 75 D29 0.04853 0.13276 0.000001000.00000 76 D30 0.08779 0.03242 0.000001000.00000 77 D31 0.06337 -0.11942 0.000001000.00000 78 D32 0.06171 -0.13314 0.000001000.00000 79 D33 0.05567 -0.19630 0.000001000.00000 80 D34 0.05401 -0.21001 0.000001000.00000 81 D35 -0.00921 0.09713 0.000001000.00000 82 D36 -0.01087 0.08341 0.000001000.00000 83 D37 0.06168 -0.14452 0.000001000.00000 84 D38 -0.01090 0.08801 0.000001000.00000 85 D39 0.05397 -0.13039 0.000001000.00000 86 D40 0.06336 -0.14266 0.000001000.00000 87 D41 -0.00922 0.08986 0.000001000.00000 88 D42 0.05566 -0.12853 0.000001000.00000 RFO step: Lambda0=3.863793313D-10 Lambda=-1.46751697D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032459 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62531 0.00000 0.00000 0.00001 0.00001 2.62533 R4 5.94645 0.00001 0.00000 -0.00007 -0.00007 5.94638 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62541 -0.00004 0.00000 -0.00007 -0.00007 2.62534 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 5.94576 0.00004 0.00000 0.00062 0.00062 5.94638 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62537 -0.00002 0.00000 -0.00005 -0.00005 2.62532 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62541 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 A1 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98652 A2 2.07459 0.00002 0.00000 0.00016 0.00016 2.07475 A3 1.69401 0.00001 0.00000 0.00030 0.00030 1.69431 A4 2.07708 -0.00001 0.00000 0.00001 0.00001 2.07708 A5 2.45478 -0.00001 0.00000 -0.00041 -0.00041 2.45436 A6 1.00779 0.00001 0.00000 0.00001 0.00001 1.00779 A7 2.06283 0.00001 0.00000 0.00001 0.00001 2.06284 A8 2.10316 -0.00002 0.00000 -0.00003 -0.00003 2.10313 A9 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 A10 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A11 2.07712 -0.00002 0.00000 -0.00006 -0.00006 2.07706 A12 1.00772 0.00003 0.00000 0.00006 0.00006 1.00778 A13 1.98638 0.00001 0.00000 0.00012 0.00012 1.98651 A14 1.69465 -0.00001 0.00000 -0.00026 -0.00026 1.69439 A15 2.45423 -0.00001 0.00000 0.00011 0.00011 2.45434 A16 2.45474 0.00000 0.00000 -0.00039 -0.00039 2.45435 A17 1.69384 0.00001 0.00000 0.00050 0.00050 1.69433 A18 1.00787 0.00001 0.00000 -0.00009 -0.00009 1.00779 A19 1.98662 -0.00001 0.00000 -0.00009 -0.00009 1.98652 A20 2.07711 -0.00001 0.00000 -0.00004 -0.00004 2.07707 A21 2.07465 0.00001 0.00000 0.00011 0.00011 2.07476 A22 2.06281 0.00001 0.00000 0.00001 0.00001 2.06282 A23 2.10313 -0.00001 0.00000 0.00004 0.00004 2.10317 A24 2.06284 0.00000 0.00000 -0.00003 -0.00003 2.06281 A25 1.00765 0.00003 0.00000 0.00011 0.00011 1.00777 A26 1.69489 -0.00001 0.00000 -0.00045 -0.00045 1.69444 A27 2.45376 0.00000 0.00000 0.00050 0.00050 2.45427 A28 2.07470 0.00001 0.00000 0.00007 0.00007 2.07477 A29 2.07714 -0.00002 0.00000 -0.00008 -0.00008 2.07705 A30 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -2.87113 0.00001 0.00000 0.00005 0.00005 -2.87108 D2 0.62491 0.00001 0.00000 0.00006 0.00006 0.62497 D3 -0.31581 0.00000 0.00000 0.00025 0.00025 -0.31556 D4 -3.10296 0.00000 0.00000 0.00026 0.00026 -3.10270 D5 2.02425 -0.00001 0.00000 -0.00025 -0.00025 2.02400 D6 -0.76290 -0.00001 0.00000 -0.00024 -0.00024 -0.76314 D7 1.05093 -0.00001 0.00000 -0.00023 -0.00023 1.05070 D8 3.14152 0.00000 0.00000 0.00013 0.00013 -3.14154 D9 -0.65537 0.00000 0.00000 0.00002 0.00002 -0.65535 D10 -1.43538 0.00000 0.00000 -0.00002 -0.00002 -1.43540 D11 0.65521 0.00001 0.00000 0.00033 0.00033 0.65555 D12 3.14151 0.00001 0.00000 0.00022 0.00022 -3.14145 D13 -3.14125 0.00000 0.00000 -0.00024 -0.00024 -3.14149 D14 -1.05066 0.00001 0.00000 0.00012 0.00012 -1.05054 D15 1.43564 0.00000 0.00000 0.00001 0.00001 1.43565 D16 -0.62530 0.00000 0.00000 0.00030 0.00030 -0.62500 D17 3.10260 0.00001 0.00000 0.00015 0.00015 3.10275 D18 0.76323 0.00001 0.00000 -0.00002 -0.00002 0.76321 D19 2.87074 -0.00001 0.00000 0.00031 0.00031 2.87105 D20 0.31545 0.00001 0.00000 0.00016 0.00016 0.31561 D21 -2.02392 0.00001 0.00000 -0.00001 -0.00001 -2.02393 D22 -1.43518 0.00000 0.00000 -0.00029 -0.00029 -1.43547 D23 1.05080 0.00000 0.00000 -0.00014 -0.00014 1.05066 D24 -3.14122 0.00000 0.00000 -0.00031 -0.00031 -3.14153 D25 0.65560 0.00000 0.00000 -0.00013 -0.00013 0.65547 D26 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D27 -1.05043 0.00000 0.00000 -0.00016 -0.00016 -1.05059 D28 -3.14132 0.00000 0.00000 -0.00020 -0.00020 -3.14151 D29 -0.65533 0.00000 0.00000 -0.00005 -0.00005 -0.65538 D30 1.43584 0.00000 0.00000 -0.00022 -0.00022 1.43561 D31 2.02412 0.00000 0.00000 -0.00013 -0.00013 2.02399 D32 -0.76297 0.00000 0.00000 -0.00018 -0.00018 -0.76314 D33 -0.31590 0.00000 0.00000 0.00034 0.00034 -0.31556 D34 -3.10298 0.00000 0.00000 0.00029 0.00029 -3.10269 D35 -2.87148 0.00002 0.00000 0.00041 0.00041 -2.87107 D36 0.62463 0.00002 0.00000 0.00036 0.00036 0.62499 D37 0.76316 0.00002 0.00000 0.00005 0.00005 0.76321 D38 -0.62567 0.00001 0.00000 0.00063 0.00063 -0.62504 D39 3.10197 0.00003 0.00000 0.00070 0.00070 3.10266 D40 -2.02391 0.00001 0.00000 -0.00001 -0.00001 -2.02392 D41 2.87044 0.00000 0.00000 0.00058 0.00058 2.87101 D42 0.31489 0.00003 0.00000 0.00064 0.00064 0.31553 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-7.318279D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R4 R(1,14) 3.1467 5.936 1.5529 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(6,9) 3.1464 1.5529 5.936 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8222 116.3085 107.7156 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8653 121.8241 109.9692 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.0593 95.2377 109.4033 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0078 121.8671 109.9751 -DE/DX = 0.0 ! ! A5 A(3,1,14) 140.6483 145.9728 108.3431 -DE/DX = 0.0 ! ! A6 A(4,1,14) 57.7419 29.3749 111.3478 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1913 119.6773 115.5064 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.502 124.8082 124.8082 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1912 115.5064 119.6773 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8743 109.9692 121.8241 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0104 109.9751 121.8671 -DE/DX = 0.0 ! ! A12 A(4,6,9) 57.7383 111.3478 29.3749 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8113 107.7156 116.3085 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.0963 109.4033 95.2377 -DE/DX = 0.0 ! ! A15 A(8,6,9) 140.617 108.3431 145.9728 -DE/DX = 0.0 ! ! A16 A(6,9,10) 140.6463 108.3413 145.9609 -DE/DX = 0.0 ! ! A17 A(6,9,11) 97.0497 109.404 95.2512 -DE/DX = 0.0 ! ! A18 A(6,9,12) 57.7467 111.3465 29.3606 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8247 107.7143 116.3087 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0095 109.977 121.8673 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8686 109.9711 121.8238 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1905 115.501 119.6771 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5004 124.8139 124.8139 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1922 119.6771 115.501 -DE/DX = 0.0 ! ! A25 A(1,14,12) 57.7343 29.3606 111.3465 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.1098 95.2512 109.404 -DE/DX = 0.0 ! ! A27 A(1,14,16) 140.5902 145.9609 108.3413 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8715 121.8238 109.9711 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0112 121.8673 109.977 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8199 116.3087 107.7143 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5036 -179.9897 -174.2597 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8044 1.0924 6.782 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0943 -0.1793 -55.799 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7863 -179.0972 125.2427 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 115.9809 152.0779 64.3058 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -43.7111 -26.84 -114.6526 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 60.2137 23.5682 58.2259 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -180.0043 -179.993 179.9916 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -37.5498 -21.374 -62.8385 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -82.241 -135.0403 -58.9462 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 37.5409 21.3985 62.8194 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -180.0046 -179.9825 179.9893 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -179.9803 -179.99 179.9896 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -60.1983 -23.5512 -58.2447 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 82.2562 135.0678 58.9252 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.827 -6.782 -1.0924 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7661 -125.2427 179.0972 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 43.7297 114.6526 26.84 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4811 174.2597 179.9897 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0742 55.799 0.1793 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -115.9622 -64.3058 -152.0779 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -82.23 -58.9252 -135.0678 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 60.2062 58.2447 23.5512 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -179.9786 -179.9896 179.99 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 37.5633 62.8385 21.374 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -180.0004 -179.9916 179.993 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -60.1852 -58.2259 -23.5682 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -179.9842 -179.9893 179.9825 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -37.5479 -62.8194 -21.3985 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 82.2673 58.9462 135.0403 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 115.9733 64.3055 152.0755 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -43.7147 -114.6569 -26.8467 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0997 -55.7973 -0.1764 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7877 125.2403 -179.0985 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.5235 -174.2587 -179.9892 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.7885 6.7789 1.0887 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 43.726 26.8467 114.6569 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -35.8485 -1.0887 -6.7789 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.7295 179.0985 -125.2403 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -115.9616 -152.0755 -64.3055 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 164.4638 179.9892 174.2587 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 18.0419 0.1764 55.7973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816278 1.276843 -0.422816 2 1 0 -1.778449 0.803417 -0.486681 3 1 0 -0.724575 2.158810 -1.032305 4 6 0 -0.113329 1.208601 0.773526 5 1 0 0.712885 1.882636 0.916712 6 6 0 -0.172837 0.066411 1.562214 7 1 0 -1.096827 -0.478827 1.616661 8 1 0 0.409673 0.025386 2.465961 9 6 0 0.173220 -0.066228 -1.562243 10 1 0 -0.408810 -0.025078 -2.466292 11 1 0 1.097195 0.479104 -1.615822 12 6 0 0.113298 -1.208527 -0.773781 13 1 0 -0.713063 -1.882325 -0.917238 14 6 0 0.815998 -1.277091 0.422747 15 1 0 1.778580 -0.804505 0.486784 16 1 0 0.723311 -2.158722 1.032566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075989 1.801512 0.000000 4 C 1.389254 2.127186 2.130151 0.000000 5 H 2.121241 3.056301 2.437464 1.075852 0.000000 6 C 2.412366 2.705391 3.378473 1.389305 2.121286 7 H 2.705652 2.555936 3.756690 2.127336 3.056386 8 H 3.378481 3.756501 4.251574 2.130226 2.437517 9 C 2.020208 2.392097 2.457166 2.676400 3.199145 10 H 2.456994 2.545816 2.631614 3.479324 4.042560 11 H 2.391867 3.106359 2.545732 2.776061 2.920843 12 C 2.676630 2.776518 3.479630 2.878893 3.573872 13 H 3.199289 2.921240 4.042790 3.573820 4.423985 14 C 3.146725 3.447714 4.036825 2.676819 3.199768 15 H 3.448575 4.023122 4.165892 2.777434 2.922546 16 H 4.036282 4.164274 5.000115 3.479358 4.043032 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075991 1.801411 0.000000 9 C 3.146360 3.447998 4.036177 0.000000 10 H 4.036449 4.165305 4.999958 1.075991 0.000000 11 H 3.447204 4.022476 4.164072 1.074238 1.801541 12 C 2.676605 2.776883 3.479412 1.389284 2.130198 13 H 3.199547 2.921939 4.043010 2.121259 2.437520 14 C 2.020193 2.391978 2.456882 2.412372 3.378496 15 H 2.392295 3.106550 2.545539 2.705688 3.756706 16 H 2.456588 2.544821 2.631219 3.378485 4.251605 11 12 13 14 15 11 H 0.000000 12 C 2.127248 0.000000 13 H 3.056371 1.075851 0.000000 14 C 2.705375 1.389305 2.121296 0.000000 15 H 2.555952 2.127305 3.056348 1.074245 0.000000 16 H 3.756578 2.130229 2.437479 1.075985 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979110 -1.204455 -0.256954 2 1 0 0.824838 -1.276206 -1.317631 3 1 0 1.304782 -2.123535 0.197999 4 6 0 1.412404 0.002405 0.277624 5 1 0 1.804366 0.002949 1.279533 6 6 0 0.974708 1.207907 -0.256565 7 1 0 0.820478 1.279726 -1.317253 8 1 0 1.296748 2.128031 0.198868 9 6 0 -0.974632 -1.207862 0.256970 10 1 0 -1.296871 -2.128171 -0.197949 11 1 0 -0.819837 -1.279017 1.317612 12 6 0 -1.412432 -0.002603 -0.277626 13 1 0 -1.804322 -0.003527 -1.279563 14 6 0 -0.979222 1.204506 0.256589 15 1 0 -0.825619 1.276929 1.317327 16 1 0 -1.304185 2.123428 -0.199179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906750 4.0343445 2.4718665 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50793 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33716 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20684 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34113 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88003 0.88844 0.89370 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09162 1.12132 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28948 1.29575 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48857 1.61266 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77724 1.95855 2.00063 2.28243 2.30827 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373308 0.397089 0.387649 0.438437 -0.042382 -0.112850 2 H 0.397089 0.474400 -0.024069 -0.049745 0.002275 0.000556 3 H 0.387649 -0.024069 0.471728 -0.044478 -0.002378 0.003385 4 C 0.438437 -0.049745 -0.044478 5.303803 0.407688 0.438458 5 H -0.042382 0.002275 -0.002378 0.407688 0.468737 -0.042373 6 C -0.112850 0.000556 0.003385 0.438458 -0.042373 5.373232 7 H 0.000555 0.001855 -0.000042 -0.049723 0.002274 0.397084 8 H 0.003385 -0.000042 -0.000062 -0.044469 -0.002378 0.387636 9 C 0.093283 -0.021020 -0.010547 -0.055872 0.000215 -0.018455 10 H -0.010557 -0.000563 -0.000292 0.001084 -0.000016 0.000187 11 H -0.021035 0.000961 -0.000563 -0.006402 0.000399 0.000462 12 C -0.055840 -0.006395 0.001084 -0.052685 0.000010 -0.055848 13 H 0.000213 0.000399 -0.000016 0.000010 0.000004 0.000220 14 C -0.018443 0.000461 0.000187 -0.055808 0.000219 0.093308 15 H 0.000459 -0.000005 -0.000011 -0.006384 0.000397 -0.021001 16 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010569 7 8 9 10 11 12 1 C 0.000555 0.003385 0.093283 -0.010557 -0.021035 -0.055840 2 H 0.001855 -0.000042 -0.021020 -0.000563 0.000961 -0.006395 3 H -0.000042 -0.000062 -0.010547 -0.000292 -0.000563 0.001084 4 C -0.049723 -0.044469 -0.055872 0.001084 -0.006402 -0.052685 5 H 0.002274 -0.002378 0.000215 -0.000016 0.000399 0.000010 6 C 0.397084 0.387636 -0.018455 0.000187 0.000462 -0.055848 7 H 0.474417 -0.024086 0.000461 -0.000011 -0.000005 -0.006391 8 H -0.024086 0.471766 0.000187 0.000000 -0.000011 0.001085 9 C 0.000461 0.000187 5.373281 0.387646 0.397086 0.438462 10 H -0.000011 0.000000 0.387646 0.471713 -0.024064 -0.044470 11 H -0.000005 -0.000011 0.397086 -0.024064 0.474403 -0.049738 12 C -0.006391 0.001085 0.438462 -0.044470 -0.049738 5.303826 13 H 0.000397 -0.000016 -0.042381 -0.002376 0.002275 0.407690 14 C -0.021024 -0.010556 -0.112855 0.003385 0.000560 0.438440 15 H 0.000959 -0.000564 0.000553 -0.000042 0.001855 -0.049726 16 H -0.000565 -0.000293 0.003386 -0.000062 -0.000042 -0.044474 13 14 15 16 1 C 0.000213 -0.018443 0.000459 0.000187 2 H 0.000399 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055808 -0.006384 0.001085 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000220 0.093308 -0.021001 -0.010569 7 H 0.000397 -0.021024 0.000959 -0.000565 8 H -0.000016 -0.010556 -0.000564 -0.000293 9 C -0.042381 -0.112855 0.000553 0.003386 10 H -0.002376 0.003385 -0.000042 -0.000062 11 H 0.002275 0.000560 0.001855 -0.000042 12 C 0.407690 0.438440 -0.049726 -0.044474 13 H 0.468735 -0.042371 0.002274 -0.002378 14 C -0.042371 5.373211 0.397083 0.387632 15 H 0.002274 0.397083 0.474377 -0.024075 16 H -0.002378 0.387632 -0.024075 0.471759 Mulliken charges: 1 1 C -0.433456 2 H 0.223854 3 H 0.218426 4 C -0.224999 5 H 0.207327 6 C -0.433432 7 H 0.223844 8 H 0.218419 9 C -0.433430 10 H 0.218438 11 H 0.223857 12 C -0.225028 13 H 0.207323 14 C -0.433428 15 H 0.223850 16 H 0.218436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008825 4 C -0.017672 6 C 0.008830 9 C 0.008865 12 C -0.017705 14 C 0.008858 Electronic spatial extent (au): = 569.8502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6413 ZZ= -36.8772 XY= -0.0164 XZ= 2.0259 YZ= 0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3236 ZZ= 2.0876 XY= -0.0164 XZ= 2.0259 YZ= 0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0038 YYY= -0.0004 ZZZ= 0.0003 XYY= 0.0015 XXY= -0.0043 XXZ= 0.0004 XZZ= -0.0005 YZZ= 0.0028 YYZ= -0.0013 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5870 YYYY= -308.2148 ZZZZ= -86.4965 XXXY= -0.1106 XXXZ= 13.2380 YYYX= -0.0328 YYYZ= 0.0197 ZZZX= 2.6550 ZZZY= 0.0061 XXYY= -111.4756 XXZZ= -73.4553 YYZZ= -68.8272 XXYZ= 0.0108 YYXZ= 4.0266 ZZXY= -0.0064 N-N= 2.317657659208D+02 E-N=-1.001872423312D+03 KE= 2.312268963490D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|LKB10|29-Oct-2013|0 ||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity||Title Card Requ ired||0,1|C,-0.8162779368,1.2768428293,-0.4228163746|H,-1.7784493053,0 .8034173253,-0.4866809058|H,-0.7245751549,2.1588101426,-1.0323049971|C ,-0.1133293855,1.2086008492,0.7735256526|H,0.7128851905,1.882636217,0. 9167122648|C,-0.1728372284,0.0664106709,1.5622144365|H,-1.0968269385,- 0.4788270794,1.6166609375|H,0.4096725672,0.0253857008,2.4659605149|C,0 .1732200637,-0.0662280744,-1.5622429803|H,-0.4088099442,-0.0250779206, -2.4662923047|H,1.097194968,0.479104399,-1.6158218519|C,0.1132975058,- 1.2085268822,-0.773781209|H,-0.7130629175,-1.882325389,-0.9172384977|C ,0.8159980252,-1.2770913628,0.4227465184|H,1.7785803728,-0.8045050382, 0.4867836958|H,0.7233106678,-2.1587216374,1.0325661507||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.691e-009|RMSF=1.535e-005|D ipole=-0.0000385,0.0000889,0.0000862|Quadrupole=0.4998883,-0.7760198,0 .2761315,1.9738332,1.8422393,-2.6200426|PG=C01 [X(C6H10)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:21:20 2013. 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=1,140=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: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8162779368,1.2768428293,-0.4228163746 H,0,-1.7784493053,0.8034173253,-0.4866809058 H,0,-0.7245751549,2.1588101426,-1.0323049971 C,0,-0.1133293855,1.2086008492,0.7735256526 H,0,0.7128851905,1.882636217,0.9167122648 C,0,-0.1728372284,0.0664106709,1.5622144365 H,0,-1.0968269385,-0.4788270794,1.6166609375 H,0,0.4096725672,0.0253857008,2.4659605149 C,0,0.1732200637,-0.0662280744,-1.5622429803 H,0,-0.4088099442,-0.0250779206,-2.4662923047 H,0,1.097194968,0.479104399,-1.6158218519 C,0,0.1132975058,-1.2085268822,-0.773781209 H,0,-0.7130629175,-1.882325389,-0.9172384977 C,0,0.8159980252,-1.2770913628,0.4227465184 H,0,1.7785803728,-0.8045050382,0.4867836958 H,0,0.7233106678,-2.1587216374,1.0325661507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 3.1467 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 3.1464 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8222 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8653 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 97.0593 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0078 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 140.6483 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 57.7419 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1913 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.502 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1912 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8743 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0104 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 57.7383 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8113 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 97.0963 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 140.617 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 140.6463 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 97.0497 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 57.7467 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8247 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0095 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8686 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1905 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5004 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1922 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 57.7343 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 97.1098 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 140.5902 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8715 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0112 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8199 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.5036 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8044 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0943 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7863 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 115.9809 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -43.7111 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 60.2137 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 179.9957 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -37.5498 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -82.241 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 37.5409 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 179.9954 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -179.9803 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -60.1983 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 82.2562 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.827 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7661 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 43.7297 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4811 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0742 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -115.9622 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -82.23 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 60.2062 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -179.9786 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 37.5633 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 179.9996 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -60.1852 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -179.9842 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -37.5479 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 82.2673 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 115.9733 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -43.7147 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -18.0997 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -177.7877 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -164.5235 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 35.7885 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 43.726 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -35.8485 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 177.7295 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -115.9616 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 164.4638 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 18.0419 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 -0.816278 1.276843 -0.422816 2 1 0 -1.778449 0.803417 -0.486681 3 1 0 -0.724575 2.158810 -1.032305 4 6 0 -0.113329 1.208601 0.773526 5 1 0 0.712885 1.882636 0.916712 6 6 0 -0.172837 0.066411 1.562214 7 1 0 -1.096827 -0.478827 1.616661 8 1 0 0.409673 0.025386 2.465961 9 6 0 0.173220 -0.066228 -1.562243 10 1 0 -0.408810 -0.025078 -2.466292 11 1 0 1.097195 0.479104 -1.615822 12 6 0 0.113298 -1.208527 -0.773781 13 1 0 -0.713063 -1.882325 -0.917238 14 6 0 0.815998 -1.277091 0.422747 15 1 0 1.778580 -0.804505 0.486784 16 1 0 0.723311 -2.158722 1.032566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074237 0.000000 3 H 1.075989 1.801512 0.000000 4 C 1.389254 2.127186 2.130151 0.000000 5 H 2.121241 3.056301 2.437464 1.075852 0.000000 6 C 2.412366 2.705391 3.378473 1.389305 2.121286 7 H 2.705652 2.555936 3.756690 2.127336 3.056386 8 H 3.378481 3.756501 4.251574 2.130226 2.437517 9 C 2.020208 2.392097 2.457166 2.676400 3.199145 10 H 2.456994 2.545816 2.631614 3.479324 4.042560 11 H 2.391867 3.106359 2.545732 2.776061 2.920843 12 C 2.676630 2.776518 3.479630 2.878893 3.573872 13 H 3.199289 2.921240 4.042790 3.573820 4.423985 14 C 3.146725 3.447714 4.036825 2.676819 3.199768 15 H 3.448575 4.023122 4.165892 2.777434 2.922546 16 H 4.036282 4.164274 5.000115 3.479358 4.043032 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075991 1.801411 0.000000 9 C 3.146360 3.447998 4.036177 0.000000 10 H 4.036449 4.165305 4.999958 1.075991 0.000000 11 H 3.447204 4.022476 4.164072 1.074238 1.801541 12 C 2.676605 2.776883 3.479412 1.389284 2.130198 13 H 3.199547 2.921939 4.043010 2.121259 2.437520 14 C 2.020193 2.391978 2.456882 2.412372 3.378496 15 H 2.392295 3.106550 2.545539 2.705688 3.756706 16 H 2.456588 2.544821 2.631219 3.378485 4.251605 11 12 13 14 15 11 H 0.000000 12 C 2.127248 0.000000 13 H 3.056371 1.075851 0.000000 14 C 2.705375 1.389305 2.121296 0.000000 15 H 2.555952 2.127305 3.056348 1.074245 0.000000 16 H 3.756578 2.130229 2.437479 1.075985 1.801493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979110 -1.204455 -0.256954 2 1 0 0.824838 -1.276206 -1.317631 3 1 0 1.304782 -2.123535 0.197999 4 6 0 1.412404 0.002405 0.277624 5 1 0 1.804366 0.002949 1.279533 6 6 0 0.974708 1.207907 -0.256565 7 1 0 0.820478 1.279726 -1.317253 8 1 0 1.296748 2.128031 0.198868 9 6 0 -0.974632 -1.207862 0.256970 10 1 0 -1.296871 -2.128171 -0.197949 11 1 0 -0.819837 -1.279017 1.317612 12 6 0 -1.412432 -0.002603 -0.277626 13 1 0 -1.804322 -0.003527 -1.279563 14 6 0 -0.979222 1.204506 0.256589 15 1 0 -0.825619 1.276929 1.317327 16 1 0 -1.304185 2.123428 -0.199179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906750 4.0343445 2.4718665 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7657659208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_boat_qst2_fail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322405 A.U. after 1 cycles NFock= 1 Conv=0.70D-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=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.26D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-11 1.30D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-12 4.16D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.69D-14 8.05D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50793 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33716 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20684 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34113 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88003 0.88844 0.89370 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09162 1.12132 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28948 1.29575 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48857 1.61266 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77724 1.95855 2.00063 2.28243 2.30827 Alpha virt. eigenvalues -- 2.75428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373308 0.397089 0.387649 0.438437 -0.042382 -0.112850 2 H 0.397089 0.474400 -0.024069 -0.049745 0.002275 0.000556 3 H 0.387649 -0.024069 0.471728 -0.044478 -0.002378 0.003385 4 C 0.438437 -0.049745 -0.044478 5.303803 0.407688 0.438458 5 H -0.042382 0.002275 -0.002378 0.407688 0.468737 -0.042373 6 C -0.112850 0.000556 0.003385 0.438458 -0.042373 5.373232 7 H 0.000555 0.001855 -0.000042 -0.049723 0.002274 0.397084 8 H 0.003385 -0.000042 -0.000062 -0.044469 -0.002378 0.387636 9 C 0.093283 -0.021020 -0.010547 -0.055872 0.000215 -0.018455 10 H -0.010557 -0.000563 -0.000292 0.001084 -0.000016 0.000187 11 H -0.021035 0.000961 -0.000563 -0.006402 0.000399 0.000462 12 C -0.055840 -0.006395 0.001084 -0.052685 0.000010 -0.055848 13 H 0.000213 0.000399 -0.000016 0.000010 0.000004 0.000220 14 C -0.018443 0.000461 0.000187 -0.055808 0.000219 0.093308 15 H 0.000459 -0.000005 -0.000011 -0.006384 0.000397 -0.021001 16 H 0.000187 -0.000011 0.000000 0.001085 -0.000016 -0.010569 7 8 9 10 11 12 1 C 0.000555 0.003385 0.093283 -0.010557 -0.021035 -0.055840 2 H 0.001855 -0.000042 -0.021020 -0.000563 0.000961 -0.006395 3 H -0.000042 -0.000062 -0.010547 -0.000292 -0.000563 0.001084 4 C -0.049723 -0.044469 -0.055872 0.001084 -0.006402 -0.052685 5 H 0.002274 -0.002378 0.000215 -0.000016 0.000399 0.000010 6 C 0.397084 0.387636 -0.018455 0.000187 0.000462 -0.055848 7 H 0.474417 -0.024086 0.000461 -0.000011 -0.000005 -0.006391 8 H -0.024086 0.471766 0.000187 0.000000 -0.000011 0.001085 9 C 0.000461 0.000187 5.373281 0.387646 0.397086 0.438462 10 H -0.000011 0.000000 0.387646 0.471713 -0.024064 -0.044470 11 H -0.000005 -0.000011 0.397086 -0.024064 0.474403 -0.049738 12 C -0.006391 0.001085 0.438462 -0.044470 -0.049738 5.303826 13 H 0.000397 -0.000016 -0.042381 -0.002376 0.002275 0.407690 14 C -0.021024 -0.010556 -0.112855 0.003385 0.000560 0.438440 15 H 0.000959 -0.000564 0.000553 -0.000042 0.001855 -0.049726 16 H -0.000565 -0.000293 0.003386 -0.000062 -0.000042 -0.044474 13 14 15 16 1 C 0.000213 -0.018443 0.000459 0.000187 2 H 0.000399 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055808 -0.006384 0.001085 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000220 0.093308 -0.021001 -0.010569 7 H 0.000397 -0.021024 0.000959 -0.000565 8 H -0.000016 -0.010556 -0.000564 -0.000293 9 C -0.042381 -0.112855 0.000553 0.003386 10 H -0.002376 0.003385 -0.000042 -0.000062 11 H 0.002275 0.000560 0.001855 -0.000042 12 C 0.407690 0.438440 -0.049726 -0.044474 13 H 0.468735 -0.042371 0.002274 -0.002378 14 C -0.042371 5.373211 0.397083 0.387632 15 H 0.002274 0.397083 0.474377 -0.024075 16 H -0.002378 0.387632 -0.024075 0.471759 Mulliken charges: 1 1 C -0.433456 2 H 0.223854 3 H 0.218426 4 C -0.224999 5 H 0.207327 6 C -0.433432 7 H 0.223844 8 H 0.218419 9 C -0.433430 10 H 0.218438 11 H 0.223857 12 C -0.225028 13 H 0.207323 14 C -0.433428 15 H 0.223850 16 H 0.218436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008825 4 C -0.017672 6 C 0.008830 9 C 0.008865 12 C -0.017705 14 C 0.008858 APT charges: 1 1 C 0.084207 2 H -0.009732 3 H 0.018059 4 C -0.212499 5 H 0.027447 6 C 0.084164 7 H -0.009735 8 H 0.018039 9 C 0.084202 10 H 0.018075 11 H -0.009721 12 C -0.212565 13 H 0.027453 14 C 0.084295 15 H -0.009720 16 H 0.018033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092533 4 C -0.185052 6 C 0.092468 9 C 0.092556 12 C -0.185112 14 C 0.092607 Electronic spatial extent (au): = 569.8502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6413 ZZ= -36.8772 XY= -0.0164 XZ= 2.0259 YZ= 0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3236 ZZ= 2.0876 XY= -0.0164 XZ= 2.0259 YZ= 0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0038 YYY= -0.0004 ZZZ= 0.0003 XYY= 0.0015 XXY= -0.0043 XXZ= 0.0004 XZZ= -0.0005 YZZ= 0.0028 YYZ= -0.0013 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5870 YYYY= -308.2149 ZZZZ= -86.4965 XXXY= -0.1106 XXXZ= 13.2380 YYYX= -0.0328 YYYZ= 0.0197 ZZZX= 2.6550 ZZZY= 0.0061 XXYY= -111.4756 XXZZ= -73.4553 YYZZ= -68.8272 XXYZ= 0.0108 YYXZ= 4.0266 ZZXY= -0.0064 N-N= 2.317657659208D+02 E-N=-1.001872423129D+03 KE= 2.312268962907D+02 Exact polarizability: 64.160 -0.016 70.936 5.807 0.011 49.762 Approx polarizability: 63.870 -0.014 69.185 7.402 0.014 45.876 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 --- -817.9628 -4.2607 -1.5164 -0.0008 -0.0002 -0.0001 Low frequencies --- 3.1237 209.5576 396.1571 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0511982 2.5571011 0.4528667 Diagonal vibrational hyperpolarizability: 0.0012299 0.0324997 0.0029578 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 -- -817.9628 209.5576 396.1571 Red. masses -- 9.8851 2.2189 6.7669 Frc consts -- 3.8967 0.0574 0.6257 IR Inten -- 5.8693 1.5758 0.0000 Raman Activ -- 0.0000 0.0000 16.8889 Depolar (P) -- 0.3940 0.5829 0.3848 Depolar (U) -- 0.5653 0.7365 0.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.04 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 11 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2608 422.0298 497.0779 Red. masses -- 4.3758 1.9981 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0006 6.3545 0.0000 Raman Activ -- 17.2084 0.0018 3.8798 Depolar (P) -- 0.7500 0.7490 0.5420 Depolar (U) -- 0.8571 0.8565 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 -0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.03 0.28 11 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.04 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 0.03 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1245 574.8816 876.2446 Red. masses -- 1.5774 2.6373 1.6024 Frc consts -- 0.2592 0.5135 0.7249 IR Inten -- 1.2934 0.0000 171.4068 Raman Activ -- 0.0000 36.2344 0.0336 Depolar (P) -- 0.7481 0.7495 0.7224 Depolar (U) -- 0.8559 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.38 0.03 -0.12 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.16 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.36 0.00 -0.19 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.03 0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.15 -0.04 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.38 -0.03 -0.12 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.34 -0.03 -0.10 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.13 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.30 0.00 -0.17 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.34 0.03 -0.10 10 11 12 A A A Frequencies -- 876.6954 905.3317 909.7076 Red. masses -- 1.3920 1.1816 1.1448 Frc consts -- 0.6303 0.5706 0.5582 IR Inten -- 0.5934 30.2030 0.0017 Raman Activ -- 9.7147 0.0001 0.7404 Depolar (P) -- 0.7221 0.6634 0.7500 Depolar (U) -- 0.8387 0.7976 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 0.13 -0.06 -0.03 -0.18 -0.03 0.05 0.29 -0.19 -0.07 3 1 -0.29 0.02 0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 4 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.13 0.06 -0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 -0.29 -0.02 0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 0.33 0.02 -0.16 0.42 -0.02 -0.16 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 12 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 0.33 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.2095 1087.1175 1097.1125 Red. masses -- 1.2973 1.9472 1.2734 Frc consts -- 0.7940 1.3559 0.9031 IR Inten -- 3.4706 0.0000 38.3308 Raman Activ -- 0.0000 36.4763 0.0000 Depolar (P) -- 0.3192 0.1282 0.1929 Depolar (U) -- 0.4839 0.2272 0.3234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 11 1 0.23 0.29 -0.10 0.03 -0.09 -0.01 -0.24 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4671 1135.3046 1137.4203 Red. masses -- 1.0523 1.7026 1.0262 Frc consts -- 0.7604 1.2929 0.7822 IR Inten -- 0.0000 4.3006 2.7801 Raman Activ -- 3.5630 0.0000 0.0000 Depolar (P) -- 0.7500 0.7432 0.2412 Depolar (U) -- 0.8571 0.8527 0.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 -0.23 -0.25 0.02 0.05 0.02 -0.04 -0.35 -0.18 0.08 3 1 0.26 0.16 0.10 -0.32 -0.27 -0.10 0.23 0.12 0.05 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.05 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.32 -0.27 -0.10 0.23 0.12 0.05 19 20 21 A A A Frequencies -- 1164.9512 1222.0513 1247.4525 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0052 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9941 12.6451 7.7050 Depolar (P) -- 0.6651 0.0866 0.7500 Depolar (U) -- 0.7989 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.07 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 11 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.07 -0.09 22 23 24 A A A Frequencies -- 1267.2523 1367.8221 1391.5455 Red. masses -- 1.3421 1.4595 1.8716 Frc consts -- 1.2699 1.6088 2.1353 IR Inten -- 6.2150 2.9376 0.0000 Raman Activ -- 0.0000 0.0000 23.8911 Depolar (P) -- 0.4653 0.5182 0.2110 Depolar (U) -- 0.6351 0.6827 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8588 1414.4189 1575.1931 Red. masses -- 1.3656 1.9618 1.4006 Frc consts -- 1.6039 2.3124 2.0476 IR Inten -- 0.0001 1.1711 4.9038 Raman Activ -- 26.1038 0.0022 0.0000 Depolar (P) -- 0.7500 0.7471 0.7499 Depolar (U) -- 0.8571 0.8553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.08 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9350 1677.6884 1679.4284 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0325 IR Inten -- 0.0000 0.1987 11.5309 Raman Activ -- 18.3013 0.0002 0.0047 Depolar (P) -- 0.7500 0.7258 0.7463 Depolar (U) -- 0.8571 0.8411 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.32 0.04 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.31 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.32 0.04 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.33 11 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.08 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.33 31 32 33 A A A Frequencies -- 1680.6742 1731.9380 3299.2044 Red. masses -- 1.2185 2.5159 1.0604 Frc consts -- 2.0279 4.4465 6.8007 IR Inten -- 0.0030 0.0000 19.0299 Raman Activ -- 18.7505 3.3172 0.0033 Depolar (P) -- 0.7470 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 2 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 3 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.16 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 6 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.26 8 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 9 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.11 -0.32 -0.16 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.26 16 1 -0.05 -0.15 -0.32 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.6890 3304.0026 3306.0545 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8395 6.8073 IR Inten -- 0.0014 0.0000 42.1371 Raman Activ -- 48.6579 148.9110 0.0001 Depolar (P) -- 0.7500 0.2691 0.5789 Depolar (U) -- 0.8571 0.4241 0.7333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 3 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 11 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.01 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8714 3319.4533 3372.5020 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4693 IR Inten -- 26.5645 0.0000 6.2502 Raman Activ -- 0.0001 320.1647 0.0061 Depolar (P) -- 0.3767 0.1414 0.6250 Depolar (U) -- 0.5473 0.2477 0.7692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1305 3378.4931 3383.0078 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4995 IR Inten -- 0.0007 0.0019 43.2772 Raman Activ -- 124.7721 93.3201 0.0046 Depolar (P) -- 0.6435 0.7495 0.7256 Depolar (U) -- 0.7831 0.8568 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.37 3 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 8 1 0.10 0.30 0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.10 -0.30 -0.14 0.09 0.26 0.12 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.37 0.05 -0.02 0.35 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.32 -0.06 -0.03 -0.40 -0.06 -0.03 -0.36 16 1 -0.09 0.26 -0.13 -0.10 0.30 -0.14 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13199 447.34434 730.11273 X 0.99990 -0.00113 0.01383 Y 0.00113 1.00000 0.00002 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59067 4.03434 2.47187 1 imaginary frequencies ignored. Zero-point vibrational energy 400715.0 (Joules/Mol) 95.77319 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.98 603.22 607.21 715.18 (Kelvin) 759.85 827.13 1260.72 1261.37 1302.57 1308.86 1466.41 1564.12 1578.50 1593.40 1633.45 1636.49 1676.10 1758.26 1794.80 1823.29 1967.99 2002.12 2031.35 2035.03 2266.35 2310.58 2413.82 2416.32 2418.11 2491.87 4746.81 4747.51 4753.72 4756.67 4772.23 4775.95 4852.27 4860.37 4860.89 4867.39 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811805D-57 -57.090548 -131.455846 Total V=0 0.129301D+14 13.111601 30.190576 Vib (Bot) 0.216532D-69 -69.664477 -160.408387 Vib (Bot) 1 0.947957D+00 -0.023212 -0.053447 Vib (Bot) 2 0.451175D+00 -0.345655 -0.795899 Vib (Bot) 3 0.419044D+00 -0.377741 -0.869780 Vib (Bot) 4 0.415413D+00 -0.381520 -0.878482 Vib (Bot) 5 0.331495D+00 -0.479523 -1.104142 Vib (Bot) 6 0.303353D+00 -0.518052 -1.192858 Vib (Bot) 7 0.266425D+00 -0.574426 -1.322664 Vib (V=0) 0.344883D+01 0.537672 1.238035 Vib (V=0) 1 0.157174D+01 0.196380 0.452182 Vib (V=0) 2 0.117347D+01 0.069471 0.159963 Vib (V=0) 3 0.115238D+01 0.061595 0.141828 Vib (V=0) 4 0.115005D+01 0.060718 0.139807 Vib (V=0) 5 0.109991D+01 0.041356 0.095226 Vib (V=0) 6 0.108483D+01 0.035361 0.081421 Vib (V=0) 7 0.106655D+01 0.027982 0.064432 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128272D+06 5.108132 11.761908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028384 -0.000010530 0.000038989 2 1 -0.000009077 0.000009896 -0.000012527 3 1 0.000007482 -0.000007791 -0.000012166 4 6 0.000014033 0.000003586 0.000043771 5 1 0.000002075 -0.000002780 -0.000000233 6 6 -0.000007966 0.000008440 -0.000003500 7 1 -0.000003166 0.000007198 -0.000006567 8 1 0.000003330 0.000015231 0.000001524 9 6 0.000026987 -0.000022019 0.000003485 10 1 0.000001736 0.000003353 0.000001589 11 1 0.000006377 -0.000011254 -0.000029411 12 6 0.000000967 -0.000011363 -0.000005665 13 1 -0.000003216 0.000004234 0.000003364 14 6 -0.000020793 0.000026101 -0.000011782 15 1 -0.000008919 0.000012024 0.000013100 16 1 0.000018533 -0.000024329 -0.000023971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043771 RMS 0.000015349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044505 RMS 0.000012775 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27702 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02834 0.02950 Eigenvalues --- 0.03104 0.03643 0.03929 0.04885 0.05162 Eigenvalues --- 0.05729 0.07222 0.07925 0.08185 0.08291 Eigenvalues --- 0.08515 0.08844 0.09576 0.14240 0.14941 Eigenvalues --- 0.15548 0.16618 0.29223 0.38965 0.39052 Eigenvalues --- 0.39058 0.39123 0.39258 0.39440 0.39646 Eigenvalues --- 0.39760 0.39761 0.39919 0.46503 0.47690 Eigenvalues --- 0.53293 0.59828 Eigenvectors required to have negative eigenvalues: A25 A12 A6 A18 R12 1 0.25441 0.25436 -0.25431 -0.25423 -0.24277 R3 R6 R14 A4 A20 1 -0.24272 0.24272 0.24269 0.15544 0.15540 Angle between quadratic step and forces= 59.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036285 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R4 5.94645 0.00001 0.00000 -0.00011 -0.00011 5.94634 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62541 -0.00004 0.00000 -0.00007 -0.00007 2.62534 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 5.94576 0.00004 0.00000 0.00058 0.00058 5.94634 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R12 2.62537 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A2 2.07459 0.00002 0.00000 0.00015 0.00015 2.07474 A3 1.69401 0.00001 0.00000 0.00037 0.00037 1.69437 A4 2.07708 -0.00001 0.00000 0.00000 0.00000 2.07708 A5 2.45478 -0.00001 0.00000 -0.00044 -0.00044 2.45433 A6 1.00779 0.00001 0.00000 0.00000 0.00000 1.00778 A7 2.06283 0.00001 0.00000 0.00000 0.00000 2.06283 A8 2.10316 -0.00002 0.00000 -0.00001 -0.00001 2.10314 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A11 2.07712 -0.00002 0.00000 -0.00005 -0.00005 2.07707 A12 1.00772 0.00003 0.00000 0.00006 0.00006 1.00778 A13 1.98638 0.00001 0.00000 0.00013 0.00013 1.98651 A14 1.69465 -0.00001 0.00000 -0.00028 -0.00028 1.69437 A15 2.45423 -0.00001 0.00000 0.00010 0.00010 2.45433 A16 2.45474 0.00000 0.00000 -0.00041 -0.00041 2.45433 A17 1.69384 0.00001 0.00000 0.00054 0.00054 1.69437 A18 1.00787 0.00001 0.00000 -0.00009 -0.00009 1.00778 A19 1.98662 -0.00001 0.00000 -0.00010 -0.00010 1.98651 A20 2.07711 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A21 2.07465 0.00001 0.00000 0.00010 0.00010 2.07474 A22 2.06281 0.00001 0.00000 0.00001 0.00001 2.06283 A23 2.10313 -0.00001 0.00000 0.00001 0.00001 2.10314 A24 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A25 1.00765 0.00003 0.00000 0.00013 0.00013 1.00778 A26 1.69489 -0.00001 0.00000 -0.00051 -0.00051 1.69437 A27 2.45376 0.00000 0.00000 0.00057 0.00057 2.45433 A28 2.07470 0.00001 0.00000 0.00005 0.00005 2.07474 A29 2.07714 -0.00002 0.00000 -0.00006 -0.00006 2.07707 A30 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -2.87113 0.00001 0.00000 0.00009 0.00009 -2.87103 D2 0.62491 0.00001 0.00000 0.00013 0.00013 0.62503 D3 -0.31581 0.00000 0.00000 0.00024 0.00024 -0.31556 D4 -3.10296 0.00000 0.00000 0.00027 0.00027 -3.10268 D5 2.02425 -0.00001 0.00000 -0.00029 -0.00029 2.02396 D6 -0.76290 -0.00001 0.00000 -0.00026 -0.00026 -0.76316 D7 1.05093 -0.00001 0.00000 -0.00029 -0.00029 1.05064 D8 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14159 D9 -0.65537 0.00000 0.00000 -0.00007 -0.00007 -0.65543 D10 -1.43538 0.00000 0.00000 -0.00014 -0.00014 -1.43552 D11 0.65521 0.00001 0.00000 0.00022 0.00022 0.65543 D12 3.14151 0.00001 0.00000 0.00008 0.00008 -3.14159 D13 -3.14125 0.00000 0.00000 -0.00034 -0.00034 3.14159 D14 -1.05066 0.00001 0.00000 0.00002 0.00002 -1.05064 D15 1.43564 0.00000 0.00000 -0.00012 -0.00012 1.43552 D16 -0.62530 0.00000 0.00000 0.00027 0.00027 -0.62503 D17 3.10260 0.00001 0.00000 0.00008 0.00008 3.10268 D18 0.76323 0.00001 0.00000 -0.00007 -0.00007 0.76316 D19 2.87074 -0.00001 0.00000 0.00030 0.00030 2.87103 D20 0.31545 0.00001 0.00000 0.00011 0.00011 0.31556 D21 -2.02392 0.00001 0.00000 -0.00004 -0.00004 -2.02396 D22 -1.43518 0.00000 0.00000 -0.00034 -0.00034 -1.43552 D23 1.05080 0.00000 0.00000 -0.00016 -0.00016 1.05064 D24 -3.14122 0.00000 0.00000 -0.00037 -0.00037 3.14159 D25 0.65560 0.00000 0.00000 -0.00017 -0.00017 0.65543 D26 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D27 -1.05043 0.00000 0.00000 -0.00021 -0.00021 -1.05064 D28 -3.14132 0.00000 0.00000 -0.00028 -0.00028 3.14159 D29 -0.65533 0.00000 0.00000 -0.00010 -0.00010 -0.65543 D30 1.43584 0.00000 0.00000 -0.00031 -0.00031 1.43552 D31 2.02412 0.00000 0.00000 -0.00016 -0.00016 2.02396 D32 -0.76297 0.00000 0.00000 -0.00019 -0.00019 -0.76316 D33 -0.31590 0.00000 0.00000 0.00034 0.00034 -0.31556 D34 -3.10298 0.00000 0.00000 0.00030 0.00030 -3.10268 D35 -2.87148 0.00002 0.00000 0.00044 0.00044 -2.87103 D36 0.62463 0.00002 0.00000 0.00040 0.00040 0.62503 D37 0.76316 0.00002 0.00000 0.00000 0.00000 0.76316 D38 -0.62567 0.00001 0.00000 0.00064 0.00064 -0.62503 D39 3.10197 0.00003 0.00000 0.00072 0.00072 3.10268 D40 -2.02391 0.00001 0.00000 -0.00005 -0.00005 -2.02396 D41 2.87044 0.00000 0.00000 0.00060 0.00060 2.87103 D42 0.31489 0.00003 0.00000 0.00067 0.00067 0.31556 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-7.242615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 3.1467 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 3.1464 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8222 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8653 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.0593 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0078 -DE/DX = 0.0 ! ! A5 A(3,1,14) 140.6483 -DE/DX = 0.0 ! ! A6 A(4,1,14) 57.7419 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1913 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.502 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8743 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0104 -DE/DX = 0.0 ! ! A12 A(4,6,9) 57.7383 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8113 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.0963 -DE/DX = 0.0 ! ! A15 A(8,6,9) 140.617 -DE/DX = 0.0 ! ! A16 A(6,9,10) 140.6463 -DE/DX = 0.0 ! ! A17 A(6,9,11) 97.0497 -DE/DX = 0.0 ! ! A18 A(6,9,12) 57.7467 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8247 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0095 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8686 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1905 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5004 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1922 -DE/DX = 0.0 ! ! A25 A(1,14,12) 57.7343 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.1098 -DE/DX = 0.0 ! ! A27 A(1,14,16) 140.5902 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8715 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0112 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8199 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5036 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8044 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0943 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7863 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 115.9809 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -43.7111 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 60.2137 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -180.0043 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -37.5498 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -82.241 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 37.5409 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -180.0046 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 180.0197 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -60.1983 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 82.2562 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.827 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7661 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 43.7297 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4811 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0742 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -115.9622 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -82.23 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 60.2062 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 180.0214 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 37.5633 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 179.9996 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -60.1852 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 180.0158 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -37.5479 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 82.2673 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 115.9733 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -43.7147 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0997 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7877 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.5235 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.7885 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 43.726 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -35.8485 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.7295 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -115.9616 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 164.4638 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 18.0419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RHF|3-21G|C6H10|LKB10|29-Oct-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.8162779368,1.2768428293,-0.4228163746|H,-1. 7784493053,0.8034173253,-0.4866809058|H,-0.7245751549,2.1588101426,-1. 0323049971|C,-0.1133293855,1.2086008492,0.7735256526|H,0.7128851905,1. 882636217,0.9167122648|C,-0.1728372284,0.0664106709,1.5622144365|H,-1. 0968269385,-0.4788270794,1.6166609375|H,0.4096725672,0.0253857008,2.46 59605149|C,0.1732200637,-0.0662280744,-1.5622429803|H,-0.4088099442,-0 .0250779206,-2.4662923047|H,1.097194968,0.479104399,-1.6158218519|C,0. 1132975058,-1.2085268822,-0.773781209|H,-0.7130629175,-1.882325389,-0. 9172384977|C,0.8159980252,-1.2770913628,0.4227465184|H,1.7785803728,-0 .8045050382,0.4867836958|H,0.7233106678,-2.1587216374,1.0325661507||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=7.019e-010|RMSF= 1.535e-005|ZeroPoint=0.1526243|Thermal=0.1579833|Dipole=-0.0000385,0.0 000889,0.0000861|DipoleDeriv=0.1233631,-0.1685415,0.0173699,0.0604649, 0.1846784,0.0135266,-0.0608379,0.0095277,-0.0554219,-0.0808645,0.00281 82,-0.0094458,-0.074759,0.0057636,0.0038881,0.0029098,0.0215367,0.0459 036,0.0372375,-0.0011345,-0.0373778,0.0265308,-0.0528469,0.1332533,-0. 0030624,0.0840758,0.0697867,-0.1032371,0.4016302,0.2860836,0.1041701,- 0.3179228,-0.2424013,0.1048646,-0.3389265,-0.216336,-0.0240302,-0.1737 862,-0.0879756,-0.0773209,0.0311959,0.024913,-0.0291561,0.0561892,0.07 51756,0.0822815,0.0258586,-0.1623005,0.0407655,0.0018356,0.0514579,0.0 643843,0.1345562,0.1683755,-0.0672963,-0.049439,0.0448879,-0.0590213,0 .0263647,0.0292454,-0.0205535,-0.0166333,0.0117253,0.0325315,-0.037342 7,-0.0512122,-0.0207673,0.1207408,-0.013853,-0.0584931,0.0495787,-0.09 91558,0.0821684,0.025778,-0.1624664,0.040622,0.0021745,0.0514317,0.064 3888,0.1346248,0.1682637,0.0326419,-0.0373381,-0.0510902,-0.0207634,0. 1207506,-0.013866,-0.0584176,0.0495869,-0.0991683,-0.067287,-0.0494012 ,0.0448387,-0.0590136,0.026327,0.0292275,-0.020653,-0.0167139,0.011796 2,-0.1031966,0.401517,0.2862571,0.1041935,-0.3181072,-0.2423829,0.1047 667,-0.3387163,-0.2163912,-0.0240753,-0.173782,-0.0880506,-0.0773028,0 .0312782,0.024926,-0.0291659,0.0561385,0.0751563,0.123438,-0.1683579,0 .0172083,0.0604173,0.1847211,0.0134523,-0.0607698,0.0094101,-0.0552745 ,-0.0809189,0.0028477,-0.0094767,-0.0746491,0.0058439,0.0039274,0.0028 757,0.0215594,0.0459138,0.0372441,-0.0013266,-0.0372496,0.026433,-0.05 27974,0.1332541,-0.0030807,0.0842061,0.069651|Polar=49.4320007,-2.1337 36,67.2712662,5.6667072,-1.5468647,68.1537475|PolarDeriv=-1.3291921,4. 2151127,-1.1075131,-0.1730975,1.940156,-0.5675566,5.0877506,-2.5421895 ,-3.3181906,0.0026921,-1.3935678,-0.6511697,0.8668901,-1.0962968,-4.89 89662,-2.7118103,-5.5010881,1.608424,-7.2917036,-0.1496886,-0.5840894, -1.046276,0.0203704,-0.3051701,-1.5990359,-1.1955222,0.0774403,-0.0541 298,-0.2514453,-0.408385,-0.2971773,0.5422359,0.0296989,-1.4976391,0.3 565412,-0.6211352,-0.6035521,1.1625908,-0.0632901,-1.2521513,-0.266982 4,0.1520116,-0.1932413,-0.7442517,7.3830871,0.6178235,-3.2694675,1.564 8259,-0.8154369,0.7184271,-2.4078143,-0.3774623,3.3608236,-2.7801247,- 1.3079388,-1.8192173,-1.6066985,1.2406279,-1.3022306,0.4352743,-3.5848 517,-0.4810558,8.0657023,-1.6499933,4.718803,3.7389305,0.8541209,-1.91 7207,4.5019232,2.3524456,4.5748192,0.4664985,3.9736524,3.6228378,3.372 6193,1.2314365,1.2647643,0.5642477,1.1823572,2.5523616,4.3701321,0.764 4953,0.787425,0.4118447,0.0276123,0.2299171,0.0391405,1.1361292,1.0407 199,1.0061216,-0.4457628,2.8298747,3.5376114,0.1209569,1.9562411,-4.30 68863,4.2133792,-2.3316924,-5.8363887,-0.4847133,-4.3956157,-0.6114986 ,0.6861156,0.1109135,-0.9243318,-4.12849,-0.998065,3.3354662,-4.949899 8,-2.0264758,-1.1214722,2.0612051,0.606016,-1.0731772,-1.3253265,-1.41 31222,-1.3685978,0.9635548,1.3410741,-1.1881498,0.3446683,0.4950637,0. 0709189,-1.2834257,-0.7198297,1.8989447,1.7868555,-0.5014106,-0.388432 5,2.5606305,-0.2358053,3.1406901,-0.6031989,0.612106,0.2116116,0.34745 38,1.9259944,-0.3594195,0.5705797,0.2240801,0.3219033,2.5160688,-0.291 7662,8.6849274,0.4451001,-2.8281638,-3.5389441,-0.127636,-1.9578236,4. 3097634,-4.2097404,2.3254537,5.837191,0.4802949,4.3921033,0.6198845,-0 .6896634,-0.1135836,0.9245558,4.1292371,1.0008163,-3.330452,-1.78427,0 .5015821,0.3894115,-2.5588605,0.2363437,-3.1391991,0.6033428,-0.610861 5,-0.2120185,-0.3468095,-1.9266635,0.3592721,-0.5690986,-0.2236831,-0. 3225672,-2.5136047,0.2924125,-8.6904,4.9502734,2.0271013,1.1219342,-2. 057436,-0.6055745,1.0701767,1.3252994,1.4140363,1.3698474,-0.9627065,- 1.3393817,1.1865768,-0.3427439,-0.4938981,-0.0696741,1.2819263,0.71981 88,-1.8948248,1.3123586,1.8160829,1.6039162,-1.2370381,1.3025748,-0.43 53895,3.5835116,0.4806884,-8.0641192,1.6523645,-4.716156,-3.7426316,-0 .8500795,1.9140989,-4.5035798,-2.3536628,-4.5793851,-0.4643645,-3.9745 125,-3.6231351,-3.3713568,-1.232722,-1.2657681,-0.5655213,-1.1825148,- 2.5513972,-4.3681947,-0.7648875,-0.7879278,-0.4119399,-0.0283193,-0.23 07147,-0.0404213,-1.1368293,-1.0408453,-1.0065019,1.3215341,-4.2111822 ,1.113517,0.1716423,-1.9408318,0.5695445,-5.0904096,2.5540907,3.311434 ,-0.0033272,1.3947439,0.6486889,-0.8707285,1.0999472,4.899956,2.713943 2,5.504213,-1.6172224,7.2966475,0.1450379,0.5846564,1.0469981,-0.02043 69,0.3053728,1.5972509,1.1941282,-0.0804065,0.0536272,0.2507628,0.4079 722,0.2980852,-0.5421329,-0.029662,1.4978937,-0.3582838,0.6219313,0.60 041,-1.1609467,0.0581307,1.2517202,0.2689868,-0.1541811,0.1954274,0.73 72275,-7.3785298,-0.6157389,3.2693189,-1.5648013,0.8151753,-0.7171672, 2.4089199,0.3752803,-3.3609013,2.782712|HyperPolar=0.0300994,-0.012365 7,-0.0214178,0.0358598,0.0160333,0.0252242,-0.0237697,-0.0136484,0.001 5805,-0.0145231|PG=C01 [X(C6H10)]|NImag=1||0.60237490,0.17445074,0.483 70500,0.20355350,-0.26980888,0.48454336,-0.30403205,-0.13550421,-0.032 83352,0.32177078,-0.12883913,-0.11219530,0.01275837,0.13924210,0.12394 678,-0.01644592,0.00903456,-0.05082633,0.02384539,0.00329957,0.0617895 6,-0.06377038,-0.03427175,0.00197219,0.00084551,-0.02692648,0.01845873 ,0.05959154,-0.03057005,-0.26081570,0.15901024,0.00023876,-0.01016926, 0.00759447,0.03171879,0.27573320,0.00741131,0.14420983,-0.14722350,-0. 00071253,-0.00279503,0.00224087,-0.00898537,-0.16053899,0.16439181,-0. 19913005,0.00237818,-0.12853487,-0.00963171,-0.00364358,-0.03640369,0. 00557912,-0.00374874,0.00441542,0.53457360,-0.01219644,-0.12609013,-0. 00648086,-0.01257480,0.00480102,-0.01511030,0.01478391,0.00715702,0.03 478499,0.20523004,0.59837438,-0.16088077,0.08225537,-0.23306867,0.0082 0709,-0.00923364,-0.00688558,-0.00396679,-0.00847812,-0.01828647,0.185 54374,-0.14110459,0.57462199,-0.01290770,-0.01381337,-0.00025969,0.001 55456,-0.00235119,-0.00575268,-0.00105997,0.00263663,0.00215257,-0.233 38375,-0.15365680,-0.04102796,0.24138451,0.00310192,0.00512574,0.00227 070,-0.00081379,0.00340666,0.00344606,0.00206238,-0.00098380,-0.002630 26,-0.14562181,-0.17510530,-0.01634499,0.16729403,0.18423495,-0.029456 65,-0.01966926,-0.00094983,-0.00330643,0.00207602,-0.00256839,0.002087 48,-0.00137661,-0.00056382,-0.03611898,-0.01374327,-0.06754609,0.04757 953,0.01331943,0.06616105,0.01136251,0.00505821,-0.04929991,-0.0019491 9,0.00447562,0.00331517,-0.00120918,-0.00092654,-0.00488696,-0.1026541 1,-0.06223423,0.02059316,0.00146741,-0.02728213,0.01960119,0.56147934, -0.00082087,0.04711111,0.10726747,0.00681219,-0.00838380,-0.00867262,0 .00292798,-0.00112748,-0.00412418,-0.06933584,-0.23837999,0.07954078,0 .00046050,-0.01542254,0.01549105,0.23305419,0.40775573,-0.00332840,0.0 3884587,-0.02075264,0.00181449,-0.00139271,-0.00032764,-0.00443502,0.0 0100017,-0.00388654,-0.00716084,0.17070898,-0.21713732,-0.00298529,-0. 00294047,0.00523736,0.15920494,-0.24328165,0.60122745,-0.00025515,0.00 425374,0.00648798,0.00001448,-0.00037494,0.00053842,0.00057612,-0.0004 0430,-0.00038801,0.00168869,0.00664828,-0.00801426,0.00292587,-0.00073 001,-0.00207969,-0.28620245,-0.15365141,0.00335037,0.30272264,0.001474 19,-0.00392535,-0.00962916,0.00054097,0.00165910,0.00147256,0.00039481 ,-0.00002257,-0.00023972,-0.02959404,-0.02256229,0.00687687,-0.0026953 1,-0.00095938,0.00668041,-0.13940513,-0.12113520,0.01576210,0.15127555 ,0.14595059,0.00187084,-0.00400643,-0.00648781,-0.00074928,0.00106592, 0.00034054,-0.00065077,0.00011097,0.00051585,0.01993459,0.00387417,0.0 0916779,-0.00177074,0.00417459,0.00042421,-0.00027178,0.02628835,-0.05 968495,-0.00613987,-0.01392367,0.05881062,0.00261308,0.00071356,0.0035 8947,0.00092522,-0.00025577,0.00038460,0.00088012,-0.00035750,-0.00025 759,0.00036792,0.00210211,-0.00219136,-0.00100482,0.00239105,0.0021084 4,-0.14808464,-0.00845096,-0.14375672,-0.01306225,0.00202264,-0.026771 80,0.15441279,-0.00327101,-0.00609059,0.00086812,-0.00047735,0.0001030 3,-0.00003292,0.00055227,-0.00019794,0.00131110,0.02145794,0.00204598, 0.03568988,0.00209881,-0.00078373,-0.00276255,-0.00914600,-0.05147650, 0.01024959,-0.00874853,0.00142370,-0.01565626,0.00068674,0.05716240,-0 .00073997,0.00345230,-0.00275069,-0.00049937,-0.00001347,0.00004035,-0 .00100657,-0.00008713,-0.00067566,-0.01008365,-0.00730231,-0.00795755, 0.00221696,-0.00141827,-0.00081931,-0.14735918,0.02601855,-0.27223070, 0.00240312,0.00004349,0.00454466,0.15724023,-0.01909503,0.28814626,-0. 02467468,-0.03438748,-0.04936714,-0.01251905,0.01724111,0.01384934,-0. 00217806,0.00106678,0.00259323,0.01353982,-0.01758990,0.03424727,0.000 13708,-0.00106914,-0.00024079,-0.01291603,0.03512876,0.00184881,0.0023 9540,-0.00246363,-0.00231486,0.00201390,-0.00153642,-0.00150157,0.5613 3557,-0.02507189,0.05865635,0.13361635,0.00767700,-0.01063507,-0.00706 004,0.01383376,-0.01326406,-0.01371971,-0.03172960,0.04065487,-0.10896 763,-0.00000091,0.00030591,-0.00057734,0.03512047,-0.10497422,-0.01127 038,-0.00577872,0.00667919,0.00603439,-0.00510156,0.00367854,0.0034141 1,0.23319321,0.40786580,-0.00441565,0.02026737,0.00388092,0.00305215,- 0.00420245,-0.00366385,-0.00224979,0.00272414,0.00188149,-0.00039026,0 .00328410,-0.03371715,-0.00004873,0.00035948,0.00058018,0.00184669,-0. 01126193,-0.00238818,-0.00005902,0.00021191,0.00047656,-0.00043657,-0. 00033784,0.00050106,0.15928019,-0.24317321,0.60133823,0.00238876,0.004 72197,0.01376098,0.00092420,-0.00095039,-0.00023526,0.00061464,-0.0008 3283,-0.00064452,-0.00259542,0.00254839,-0.00332711,0.00015879,0.00015 905,0.00000669,0.00201603,-0.00510880,-0.00043754,-0.00035298,0.000378 58,0.00032619,-0.00020726,0.00023001,0.00020932,-0.14793248,-0.0084509 5,-0.14369468,0.15423445,-0.00301756,-0.00459889,-0.01347682,-0.000609 84,0.00114797,0.00051857,-0.00075070,0.00001774,0.00032307,0.00219756, -0.00172305,0.00265488,0.00006886,-0.00010232,0.00019018,-0.00153720,0 .00368250,-0.00033734,0.00027497,-0.00028364,-0.00019930,0.00022993,-0 .00032351,-0.00024065,-0.00912871,-0.05147467,0.01027922,0.00066766,0. 05716527,-0.00359264,-0.00367690,-0.01136863,0.00007813,0.00107987,0.0 0011688,-0.00049024,-0.00022004,0.00056936,0.00293585,-0.00155893,0.00 221738,-0.00001283,-0.00012510,0.00014079,-0.00150154,0.00341584,0.000 50185,0.00020996,-0.00027000,-0.00024555,0.00020907,-0.00024057,-0.000 22644,-0.14729658,0.02605865,-0.27238658,0.15717242,-0.01913679,0.2883 1210,-0.01000795,0.00269496,0.00990790,0.00007644,0.00090699,0.0002861 4,0.00029830,0.00020313,-0.00075599,-0.00062653,0.00254143,-0.00655340 ,0.00010777,0.00048519,0.00053722,0.00239749,-0.00578457,-0.00006004,- 0.00031653,0.00041165,0.00027436,-0.00035267,0.00027467,0.00020989,-0. 28619715,-0.15369386,0.00314242,-0.01303841,-0.00873620,0.00239395,0.3 0271765,0.01374339,-0.00358810,-0.01325735,0.00063130,-0.00113408,-0.0 0106809,-0.00042176,0.00084157,0.00064178,0.00397041,-0.00246791,0.007 25274,-0.00026125,0.00007601,-0.00008538,-0.00246007,0.00666936,0.0002 1297,0.00041062,-0.00054177,-0.00046749,0.00037730,-0.00028249,-0.0002 6923,-0.13943899,-0.12118964,0.01564888,0.00203444,0.00142832,0.000043 48,0.15131008,0.14599287,0.01168178,-0.00372607,-0.01322959,0.00055572 ,-0.00072551,-0.00075544,-0.00103119,0.00088993,0.00104889,0.00548998, -0.00367193,0.00541134,-0.00042277,-0.00005684,-0.00002356,-0.00231119 ,0.00602506,0.00047703,0.00027344,-0.00046748,-0.00031698,0.00032496,- 0.00019846,-0.00024496,-0.00048934,0.02614994,-0.05967031,-0.02677302, -0.01566080,0.00452908,-0.00592821,-0.01379091,0.05879983,-0.00526987, 0.02611557,0.02410781,0.00187879,0.00170201,-0.00216573,-0.00049959,0. 00103969,-0.00014606,-0.00422759,0.01958602,-0.02099554,0.00037639,-0. 00001760,-0.00042300,0.01352829,-0.03169768,-0.00039305,-0.00062174,0. 00396418,0.00548209,-0.00258969,0.00219667,0.00293404,-0.10266627,-0.0 6938930,-0.00711089,0.00037341,0.02144284,-0.01007734,0.00167810,-0.02 960903,0.01992842,0.53456938,0.01047123,-0.05440081,-0.06549700,-0.003 95041,0.00514119,0.00525154,-0.00215826,0.00189187,0.00188958,0.019607 27,-0.03945174,0.03421733,0.00046117,0.00008841,0.00045102,-0.01759659 ,0.04067536,0.00328401,0.00253838,-0.00247200,-0.00367443,0.00254799,- 0.00172469,-0.00156080,-0.06233162,-0.23844157,0.17069411,0.00211234,0 .00203501,-0.00730153,0.00664612,-0.02256097,0.00388079,0.20525814,0.5 9834796,-0.01144115,0.04627026,0.08014109,0.00555358,-0.00797316,-0.00 469735,0.00437320,-0.00324079,-0.00349454,-0.02102495,0.03420517,-0.07 828980,-0.00013444,0.00060981,-0.00048112,0.03423844,-0.10896074,-0.03 371397,-0.00654798,0.00726196,0.00542148,-0.00332256,0.00265242,0.0022 1679,0.02064633,0.07954953,-0.21709159,-0.00219530,0.03570452,-0.00795 406,-0.00801668,0.00684399,0.00917257,0.18546928,-0.14111882,0.5745698 0,0.00012427,-0.00001916,0.00036883,0.00010487,-0.00038932,-0.00000105 ,0.00018312,-0.00006611,-0.00008193,0.00037929,0.00045564,-0.00012574, -0.00016613,0.00022806,0.00016875,0.00013041,0.00001170,-0.00004710,0. 00010775,-0.00026116,-0.00042302,0.00015956,0.00006775,-0.00001340,0.0 0144792,0.00046871,-0.00298635,-0.00100573,0.00209816,0.00221525,0.002 92960,-0.00269682,-0.00176889,-0.23344073,-0.15364756,-0.04107146,0.24 145288,-0.00096436,0.00018878,-0.00018743,0.00065524,0.00000649,-0.000 34122,0.00012035,0.00013764,0.00002906,-0.00002048,0.00009395,0.000600 95,0.00022830,-0.00020648,-0.00015401,-0.00106260,0.00029348,0.0003568 5,0.00048379,0.00007635,-0.00005603,0.00015810,-0.00010165,-0.00012467 ,-0.02728341,-0.01543749,-0.00295125,0.00239199,-0.00078442,-0.0014170 9,-0.00073533,-0.00095950,0.00417764,-0.14560541,-0.17500934,-0.016394 32,0.16726974,0.18414576,-0.00066311,0.00009323,0.00071963,0.00013130, 0.00026744,0.00004744,0.00006722,-0.00019656,-0.00012436,-0.00042587,0 .00045655,-0.00048907,0.00016862,-0.00015431,-0.00022377,-0.00023524,- 0.00058946,0.00057604,0.00053597,-0.00008498,-0.00002299,0.00000647,0. 00019068,0.00014090,0.01960765,0.01547096,0.00524532,0.00210870,-0.002 76196,-0.00081768,-0.00208171,0.00668039,0.00042470,-0.03618301,-0.013 77502,-0.06758315,0.04764204,0.01335663,0.06618160,-0.00010322,0.00248 317,0.00699165,0.00060088,-0.00054302,-0.00037493,0.00068635,-0.000434 12,-0.00018581,-0.00526509,0.01045893,-0.01142797,0.00012151,-0.000960 25,-0.00066040,-0.02468531,-0.02505569,-0.00441506,-0.00999547,0.01374 565,0.01167980,0.00239212,-0.00302490,-0.00359923,0.01136976,-0.000805 17,-0.00330539,0.00261610,-0.00327489,-0.00073750,-0.00025663,0.001471 82,0.00186667,-0.19904473,-0.01218266,-0.16075024,-0.01290080,0.003111 19,-0.02946462,0.60252475,0.00248961,-0.02751616,-0.04726969,-0.002412 06,0.00308126,0.00235675,-0.00246651,0.00134414,0.00136856,0.02612916, -0.05439342,0.04627114,-0.00001301,0.00018106,0.00008879,-0.03437820,0 .05866463,0.02028415,0.00269255,-0.00359653,-0.00373145,0.00471930,-0. 00460027,-0.00367886,0.00504259,0.04710664,0.03884783,0.00071516,-0.00 609278,0.00344742,0.00425715,-0.00391831,-0.00400317,0.00239936,-0.126 09145,0.08232302,-0.01380576,0.00513685,-0.01965118,0.17446600,0.48330 356,0.00700823,-0.04726424,-0.09265327,-0.00579178,0.00649149,0.005866 26,-0.00466219,0.00330154,0.00416404,0.02414240,-0.06547765,0.08014871 ,0.00038137,-0.00019923,0.00070800,-0.04936917,0.13362517,0.00388665,0 .00989997,-0.01326512,-0.01323876,0.01375107,-0.01347835,-0.01137050,- 0.04929320,0.10726715,-0.02076984,0.00359618,0.00086427,-0.00275393,0. 00649433,-0.00961805,-0.00647865,-0.12846895,-0.00643259,-0.23304706,- 0.00027767,0.00228806,-0.00094197,0.20329976,-0.26991682,0.48465688,0. 00060110,-0.00241015,-0.00578753,-0.00024026,0.00033482,0.00037616,-0. 00032361,0.00020840,0.00027882,0.00188170,-0.00394721,0.00554791,0.000 10487,0.00065336,0.00013048,-0.01250496,0.00767372,0.00304672,0.000077 86,0.00063033,0.00055477,0.00092417,-0.00060966,0.00007918,-0.00194646 ,0.00680608,0.00181220,0.00092580,-0.00047724,-0.00049944,0.00001434,0 .00054300,-0.00074795,-0.00962657,-0.01255783,0.00820130,0.00155278,-0 .00080941,-0.00330091,-0.30423845,-0.13533984,-0.03286580,0.32197997,- 0.00054458,0.00308786,0.00650848,0.00033612,-0.00052646,-0.00045372,0. 00037268,-0.00025000,-0.00025151,0.00168592,0.00515109,-0.00798155,-0. 00038959,0.00000689,0.00026768,0.01725072,-0.01065312,-0.00420572,0.00 090622,-0.00113397,-0.00072541,-0.00094975,0.00114938,0.00108078,0.004 48359,-0.00840193,-0.00139599,-0.00025831,0.00010450,-0.00001217,-0.00 037613,0.00165754,0.00106751,-0.00364187,0.00481527,-0.00925464,-0.002 35401,0.00340707,0.00207643,-0.12866240,-0.11195510,0.01278008,0.13907 511,0.12368966,-0.00037508,0.00235569,0.00586600,0.00037646,-0.0004526 5,-0.00040972,0.00032580,-0.00023519,-0.00030823,-0.00216947,0.0052487 3,-0.00469517,-0.00000100,-0.00034035,0.00004752,0.01384119,-0.0070586 0,-0.00366330,0.00028533,-0.00106854,-0.00075423,-0.00023398,0.0005174 2,0.00011695,0.00331357,-0.00867329,-0.00032815,0.00038456,-0.00003310 ,0.00003995,0.00053783,0.00147255,0.00034208,-0.03640743,-0.01508166,- 0.00689123,-0.00574854,0.00344528,-0.00257104,-0.01648446,0.00901993,- 0.05083596,0.02388787,0.00330107,0.06179978,0.00068641,-0.00246400,-0. 00465766,-0.00032348,0.00037117,0.00032531,-0.00021404,0.00022800,0.00 019342,-0.00049587,-0.00215538,0.00437173,0.00018361,0.00011969,0.0000 6617,-0.00217560,0.01383675,-0.00224628,0.00029776,-0.00041928,-0.0010 3052,0.00061245,-0.00075098,-0.00048980,-0.00120926,0.00292273,-0.0044 3630,0.00088010,0.00055236,-0.00100652,0.00057617,0.00039555,-0.000648 41,0.00558244,0.01478228,-0.00397736,-0.00105907,0.00206232,0.00208650 ,-0.06382177,-0.03449550,0.00215546,0.00081773,-0.02693371,0.01846735, 0.05966243,-0.00043521,0.00134618,0.00330748,0.00020879,-0.00024953,-0 .00023517,0.00022853,-0.00029236,-0.00025858,0.00103761,0.00189552,-0. 00324941,-0.00006687,0.00013791,-0.00019616,0.00106947,-0.01329931,0.0 0272358,0.00020379,0.00084378,0.00089205,-0.00083319,0.00001834,-0.000 21880,-0.00092673,-0.00112866,0.00100563,-0.00035832,-0.00019803,-0.00 008614,-0.00040529,-0.00002290,0.00011030,-0.00374359,0.00715748,-0.00 847822,0.00264014,-0.00098750,-0.00137883,-0.03079365,-0.26065412,0.15 903428,0.00022651,-0.01014868,0.00758269,0.03194800,0.27558190,-0.0001 8632,0.00136729,0.00415997,0.00027861,-0.00025008,-0.00030759,0.000193 32,-0.00025802,-0.00024919,-0.00014939,0.00188716,-0.00349434,-0.00008 293,0.00002976,-0.00012321,0.00259420,-0.01372307,0.00187887,-0.000755 73,0.00063938,0.00104956,-0.00064375,0.00032276,0.00056884,-0.00488294 ,-0.00411949,-0.00388811,-0.00025760,0.00131203,-0.00067450,-0.0003880 2,-0.00024032,0.00051395,0.00444935,0.03477347,-0.01827786,0.00215030, -0.00262844,-0.00056159,0.00756775,0.14424357,-0.14734061,-0.00071376, -0.00280133,0.00224475,-0.00917309,-0.16055467,0.16450106||0.00002838, 0.00001053,-0.00003899,0.00000908,-0.00000990,0.00001253,-0.00000748,0 .00000779,0.00001217,-0.00001403,-0.00000359,-0.00004377,-0.00000208,0 .00000278,0.00000023,0.00000797,-0.00000844,0.00000350,0.00000317,-0.0 0000720,0.00000657,-0.00000333,-0.00001523,-0.00000152,-0.00002699,0.0 0002202,-0.00000349,-0.00000174,-0.00000335,-0.00000159,-0.00000638,0. 00001125,0.00002941,-0.00000097,0.00001136,0.00000566,0.00000322,-0.00 000423,-0.00000336,0.00002079,-0.00002610,0.00001178,0.00000892,-0.000 01202,-0.00001310,-0.00001853,0.00002433,0.00002397|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:21:25 2013.