Entering Link 1 = C:\G09W\l1.exe PID= 716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 01-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_t s_guess2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.94262 0.00527 -0.46842 C 1.84659 -0.58342 0.06891 C 0.45516 -0.31624 -0.53453 C -0.45516 0.31624 0.53453 C -1.84659 0.58342 -0.06891 C -2.94262 -0.00527 0.46842 H 3.90939 -0.18037 -0.04915 H 2.05343 -1.52037 0.54247 H -2.05343 1.52037 -0.54247 H -2.84122 -0.65572 1.31195 H -3.90939 0.18037 0.04915 H 2.84122 0.65572 -1.31195 H 0.0273 -1.23899 -0.86673 H 0.54876 0.35271 -1.36438 H -0.54876 -0.35271 1.36438 H -0.0273 1.23899 0.86673 ----------- boat_guess1 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.45516 0.31624 0.53453 C -1.84659 0.58342 -0.06891 C -2.94262 -0.00527 0.46842 C 2.94262 0.00527 -0.46842 C 1.84659 -0.58342 0.06891 C 0.45516 -0.31624 -0.53453 H -0.0273 1.23899 0.86673 H -1.94799 1.23387 -0.91244 H 1.94799 -1.23387 0.91244 H 0.54876 0.35271 -1.36438 H 0.0273 -1.23899 -0.86673 H -0.54876 -0.35271 1.36438 H -3.90939 0.18037 0.04915 H -2.84122 -0.65572 1.31195 H 2.84122 0.65572 -1.31195 H 3.90939 -0.18037 -0.04915 Iteration 1 RMS(Cart)= 0.14046734 RMS(Int)= 0.79447879 Iteration 2 RMS(Cart)= 0.11719478 RMS(Int)= 0.74886944 Iteration 3 RMS(Cart)= 0.10719897 RMS(Int)= 0.70861788 Iteration 4 RMS(Cart)= 0.08636459 RMS(Int)= 0.67463378 Iteration 5 RMS(Cart)= 0.07108937 RMS(Int)= 0.64590442 Iteration 6 RMS(Cart)= 0.06441757 RMS(Int)= 0.62116766 Iteration 7 RMS(Cart)= 0.05931531 RMS(Int)= 0.60038804 Iteration 8 RMS(Cart)= 0.05522473 RMS(Int)= 0.58362127 Iteration 9 RMS(Cart)= 0.05243513 RMS(Int)= 0.57067671 Iteration 10 RMS(Cart)= 0.05013283 RMS(Int)= 0.56134440 Iteration 11 RMS(Cart)= 0.04801890 RMS(Int)= 0.55545187 Iteration 12 RMS(Cart)= 0.04394647 RMS(Int)= 0.55298399 Iteration 13 RMS(Cart)= 0.04035992 RMS(Int)= 0.55273735 Iteration 14 RMS(Cart)= 0.03741166 RMS(Int)= 0.55435587 Iteration 15 RMS(Cart)= 0.02977435 RMS(Int)= 0.55717718 Iteration 16 RMS(Cart)= 0.02052119 RMS(Int)= 0.55960243 Iteration 17 RMS(Cart)= 0.02068299 RMS(Int)= 0.56141362 Iteration 18 RMS(Cart)= 0.01604362 RMS(Int)= 0.56288935 Iteration 19 RMS(Cart)= 0.00223444 RMS(Int)= 0.56366451 Iteration 20 RMS(Cart)= 0.00113854 RMS(Int)= 0.56409957 Iteration 21 RMS(Cart)= 0.00065411 RMS(Int)= 0.56435102 Iteration 22 RMS(Cart)= 0.00039965 RMS(Int)= 0.56449918 Iteration 23 RMS(Cart)= 0.00025271 RMS(Int)= 0.56458759 Iteration 24 RMS(Cart)= 0.00016289 RMS(Int)= 0.56464084 Iteration 25 RMS(Cart)= 0.00010628 RMS(Int)= 0.56467311 Iteration 26 RMS(Cart)= 0.00006991 RMS(Int)= 0.56469278 Iteration 27 RMS(Cart)= 0.00004627 RMS(Int)= 0.56470480 Iteration 28 RMS(Cart)= 0.00003077 RMS(Int)= 0.56471218 Iteration 29 RMS(Cart)= 0.00002054 RMS(Int)= 0.56471672 Iteration 30 RMS(Cart)= 0.00001376 RMS(Int)= 0.56471951 Iteration 31 RMS(Cart)= 0.00000924 RMS(Int)= 0.56472124 Iteration 32 RMS(Cart)= 0.00000621 RMS(Int)= 0.56472230 Iteration 33 RMS(Cart)= 0.00000419 RMS(Int)= 0.56472296 Iteration 34 RMS(Cart)= 0.00000282 RMS(Int)= 0.56472337 Iteration 35 RMS(Cart)= 0.00000191 RMS(Int)= 0.56472363 Iteration 36 RMS(Cart)= 0.00000129 RMS(Int)= 0.56472378 Iteration 37 RMS(Cart)= 0.00000087 RMS(Int)= 0.56472388 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.56472394 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.56472398 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.56472400 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.56472402 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.56472403 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.56472403 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.56472404 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.56472404 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.56472404 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.6407 0.1746 0.0797 0.4564 2 11.2615 7.1690 -4.1757 -4.0925 0.9801 3 2.0220 2.0220 0.0000 0.0000 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.6890 -0.1746 -0.2212 1.2667 6 2.0220 2.0220 0.0000 0.0000 7 2.9102 7.1077 4.1757 4.1975 1.0052 8 2.0220 2.0220 0.0000 0.0000 9 2.0220 2.0220 0.0000 0.0000 10 2.9102 2.6887 -0.1746 -0.2215 1.2683 11 2.0220 2.0220 0.0000 0.0000 12 2.0220 2.0220 0.0000 0.0000 13 2.5610 2.6412 0.1746 0.0802 0.4595 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 0.5320 0.9616 0.6893 0.4296 0.6232 18 2.0944 1.9585 -0.0919 -0.1359 1.4793 19 2.0944 2.2297 -0.0919 0.1353 -1.4726 20 2.5506 2.4496 -0.3200 -0.1010 0.3156 21 1.6022 1.6721 0.1542 0.0699 0.4535 22 2.0944 2.0220 -0.0919 -0.0724 0.7876 23 2.0944 2.0274 0.0000 -0.0670 24 1.9818 2.1017 0.0563 0.1200 2.1306 25 2.0944 2.1213 0.0000 0.0269 26 1.9106 0.9751 -0.6893 -0.9355 1.3572 27 1.9106 1.9341 0.0919 0.0235 0.2554 28 1.9106 2.2523 0.0919 0.3416 3.7181 29 1.9106 2.4250 0.3200 0.5143 1.6074 30 1.9106 1.6899 -0.1542 -0.2207 1.4314 31 1.9106 2.0234 0.0919 0.1128 1.2275 32 1.9106 0.9708 -0.6893 -0.9398 1.3634 33 1.9106 1.6612 -0.1542 -0.2494 1.6172 34 1.9106 2.4620 0.3200 0.5514 1.7232 35 1.9106 2.2316 0.0919 0.3210 3.4937 36 1.9106 1.9556 0.0919 0.0450 0.4893 37 1.9106 2.0210 0.0919 0.1104 1.2016 38 2.0944 2.0292 0.0000 -0.0652 39 2.0944 2.0774 0.0000 -0.0170 40 1.9818 2.1259 0.0563 0.1441 2.5602 41 0.5320 0.9761 0.6893 0.4441 0.6443 42 1.6022 1.7356 0.1542 0.1334 0.8650 43 2.5506 2.4621 -0.3200 -0.0885 0.2765 44 2.0944 2.2496 -0.0919 0.1552 -1.6896 45 2.0944 1.9485 -0.0919 -0.1459 1.5881 46 2.0944 1.9700 -0.0919 -0.1244 1.3534 47 0.4290 1.2018 0.8327 0.7728 0.9281 48 3.0786 -2.2078 -2.0629 -5.2865 2.5626 49 -3.1416 -2.6934 0.5236 0.4482 0.8561 50 -0.4920 0.1802 0.7696 0.6721 0.8733 51 0.0000 0.0255 0.0000 0.0255 52 2.6496 2.8990 0.2460 0.2493 1.0136 53 3.1416 3.1384 0.0000 -0.0032 54 0.3687 0.8521 0.3392 0.4834 1.4250 55 -2.4386 -1.7032 0.6957 0.7354 1.0571 56 2.4386 1.6874 -0.6957 -0.7512 1.0798 57 -0.3343 -0.5988 -0.3565 -0.2645 0.7421 58 3.1416 3.1291 0.0000 -0.0125 59 -0.3687 -0.8270 -0.3392 -0.4583 1.3510 60 3.1416 -3.1133 0.0000 -6.2548 61 0.3343 0.6146 0.3565 0.2803 0.7865 62 -2.0944 -1.2223 0.8327 0.8720 1.0473 63 2.0944 2.6908 0.5236 0.5964 1.1390 64 0.0000 -0.0251 0.0000 -0.0251 65 1.5708 2.1906 0.5709 0.6198 1.0856 66 -0.5236 -0.1795 0.2618 0.3441 1.3145 67 -2.6180 -2.8954 -0.2618 -0.2774 1.0596 68 3.1416 -3.1376 0.0000 -6.2792 69 -1.0472 -0.8126 0.3392 0.2346 0.6915 70 1.0472 1.6982 0.6957 0.6510 0.9357 71 -1.0472 -1.6916 -0.6957 -0.6444 0.9263 72 1.0472 0.6333 -0.3565 -0.4139 1.1611 73 3.1416 -3.1390 0.0000 -6.2806 74 1.0472 0.8198 -0.3392 -0.2274 0.6704 75 3.1416 -3.1385 0.0000 -6.2801 76 -1.0472 -0.6276 0.3565 0.4196 1.1770 77 2.0944 1.2098 -0.8327 -0.8846 1.0623 78 -1.5708 -2.2619 -0.5709 -0.6911 1.2105 79 0.0000 0.0432 0.0000 0.0432 80 2.6180 2.8547 0.2618 0.2367 0.9041 81 -2.0944 -2.6699 -0.5236 -0.5755 1.0990 82 0.5236 0.1416 -0.2618 -0.3820 1.4590 83 -0.4290 -1.1997 -0.8327 -0.7707 0.9256 84 0.0000 0.0756 0.0000 0.0756 85 3.1416 2.6766 -0.5236 -0.4650 0.8880 86 -3.0786 2.2819 2.0629 5.3605 2.5985 87 -2.6496 -2.7259 2.8956 -0.0763 -0.0263 88 0.4920 -0.1250 -0.7696 -0.6169 0.8016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 1.3552 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 3.7937 5.9593 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.423 1.54 1.3552 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 3.7612 1.54 5.9593 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.4228 1.54 1.3552 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.3977 1.3552 1.54 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.0948 30.4807 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.2123 120.0 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 127.7525 120.0 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 140.3525 146.138 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,12) 95.807 91.8005 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.854 120.0 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.1608 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.4212 113.5481 120.0 estimate D2E/DX2 ! ! A9 A(3,2,8) 121.5401 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 55.8693 109.4712 30.4807 estimate D2E/DX2 ! ! A11 A(2,3,13) 110.8158 109.4712 120.0 estimate D2E/DX2 ! ! A12 A(2,3,14) 129.0449 109.4712 120.0 estimate D2E/DX2 ! ! A13 A(4,3,13) 138.9404 109.4712 146.138 estimate D2E/DX2 ! ! A14 A(4,3,14) 96.824 109.4712 91.8005 estimate D2E/DX2 ! ! A15 A(13,3,14) 115.9331 109.4712 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 55.6228 109.4712 30.4807 estimate D2E/DX2 ! ! A17 A(3,4,15) 95.1826 109.4712 91.8005 estimate D2E/DX2 ! ! A18 A(3,4,16) 141.0642 109.4712 146.138 estimate D2E/DX2 ! ! A19 A(5,4,15) 127.8636 109.4712 120.0 estimate D2E/DX2 ! ! A20 A(5,4,16) 112.0472 109.4712 120.0 estimate D2E/DX2 ! ! A21 A(15,4,16) 115.7967 109.4712 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 116.2658 120.0 120.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.0261 120.0 120.0 estimate D2E/DX2 ! ! A24 A(6,5,9) 121.8072 113.5481 120.0 estimate D2E/DX2 ! ! A25 A(1,6,5) 55.9285 30.4807 109.4712 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.443 91.8005 109.4712 estimate D2E/DX2 ! ! A27 A(1,6,11) 141.0687 146.138 109.4712 estimate D2E/DX2 ! ! A28 A(5,6,10) 128.8948 120.0 109.4712 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.6398 120.0 109.4712 estimate D2E/DX2 ! ! A30 A(10,6,11) 112.8752 120.0 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.8603 24.5801 120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -126.5002 176.3933 -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -154.3176 -179.9999 -120.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.3219 -28.1867 60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 1.4583 0.0 0.0 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.0978 151.8132 180.0 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.8143 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 48.8234 21.1256 60.0 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -97.5846 -139.7207 -60.0 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 96.6808 139.7207 60.0 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -34.3101 -19.1537 -60.0 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 179.2819 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -47.3852 -21.1256 -60.0 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -178.3762 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 35.2159 19.1537 60.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -70.0353 -120.0 -24.5801 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 154.1708 120.0 179.9999 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.4401 0.0 0.0 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 125.5109 90.0 155.4199 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -10.283 -30.0 -0.0001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -165.8939 -150.0 -180.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -179.7702 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -46.5599 -60.0 -21.1256 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 97.2992 60.0 139.7207 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -96.9236 -60.0 -139.7207 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 36.2866 60.0 19.1537 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -179.8542 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 46.969 60.0 21.1256 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -179.8207 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -35.9615 -60.0 -19.1537 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 69.3179 120.0 24.5801 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -129.5949 -90.0 -155.4199 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 2.475 0.0 0.0 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 163.5622 150.0 180.0 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -152.9714 -120.0 -179.9999 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 8.1157 30.0 0.0001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -68.7397 -24.5801 -120.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.3343 0.0 0.0 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 153.3587 179.9999 120.0 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 130.7418 -176.3933 60.0 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -156.1843 -151.8132 180.0 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -7.1598 28.1867 -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886825 0.111218 -0.274687 2 6 0 1.151050 -1.076707 -0.285600 3 6 0 0.261613 -1.253718 -1.382123 4 6 0 -0.254672 1.257636 1.369850 5 6 0 -1.142802 1.073015 0.273711 6 6 0 -1.862163 -0.125167 0.255527 7 1 0 2.803485 0.014287 0.268671 8 1 0 1.433382 -1.894682 0.343769 9 1 0 -1.454297 1.926455 -0.291543 10 1 0 -1.887081 -0.905015 0.987727 11 1 0 -2.785883 -0.022816 -0.274724 12 1 0 1.845847 0.913703 -0.981255 13 1 0 0.089805 -2.293280 -1.568381 14 1 0 0.057361 -0.592160 -2.197918 15 1 0 -0.042339 0.574296 2.165375 16 1 0 -0.100128 2.292934 1.591602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397372 0.000000 3 C 2.393904 1.422952 0.000000 4 C 2.933391 3.188373 3.761223 0.000000 5 C 3.225591 3.193101 3.182429 1.422807 0.000000 6 C 3.793668 3.205885 2.909630 2.395389 1.397659 7 H 1.070000 2.056217 3.285434 3.480062 4.085843 8 H 2.147495 1.070000 2.182333 3.720145 3.930504 9 H 3.802429 3.975782 3.774547 2.155607 1.070000 10 H 4.107163 3.298648 3.217867 2.736391 2.230778 11 H 4.674629 4.075567 3.468239 3.278903 2.049717 12 H 1.070000 2.220002 2.714444 3.171460 3.245357 13 H 3.268721 2.061994 1.070000 4.621782 4.030456 14 H 2.745997 2.255638 1.070000 4.030891 3.212811 15 H 3.144840 3.187047 4.002345 1.070000 2.244579 16 H 3.491547 4.055097 4.642482 1.070000 2.076586 6 7 8 9 10 6 C 0.000000 7 H 4.667750 0.000000 8 H 3.741602 2.350955 0.000000 9 H 2.162127 4.700950 4.831500 0.000000 10 H 1.070000 4.833587 3.524145 3.137045 0.000000 11 H 1.070000 5.615842 4.657103 2.360733 1.783228 12 H 4.044530 1.813377 3.132546 3.520272 4.595582 13 H 3.440572 4.007953 2.370737 4.671267 3.516966 14 H 3.149929 3.740727 3.170200 3.501828 3.745273 15 H 2.729200 3.465517 3.404681 3.139810 2.641645 16 H 3.276748 3.920886 4.630861 2.348258 3.712781 11 12 13 14 15 11 H 0.000000 12 H 4.777988 0.000000 13 H 3.885632 3.703126 0.000000 14 H 3.479492 2.635636 1.814161 0.000000 15 H 3.719901 3.685339 4.709713 4.517620 0.000000 16 H 4.007387 3.508374 5.572695 4.765400 1.812808 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 -1.479288 -1.170208 -0.267753 2 6 0 -1.525018 0.013550 0.473377 3 6 0 -1.402081 1.222450 -0.267055 4 6 0 1.405653 -1.224009 0.260455 5 6 0 1.523939 -0.011685 -0.474838 6 6 0 1.457596 1.170807 0.267297 7 1 0 -1.992690 -1.972621 0.219537 8 1 0 -1.885428 0.008440 1.480839 9 1 0 1.951126 -0.038834 -1.455488 10 1 0 1.391709 1.295530 1.327959 11 1 0 1.984560 1.968416 -0.213358 12 1 0 -1.341463 -1.277273 -1.323424 13 1 0 -1.873024 2.033443 0.248118 14 1 0 -1.257559 1.357023 -1.318675 15 1 0 1.235567 -1.341438 1.310303 16 1 0 1.902397 -2.038113 -0.224706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4985730 2.4693161 1.8291702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5121838347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.508537759 A.U. after 14 cycles Convg = 0.2216D-08 -V/T = 2.0037 ********************************************************************** 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 -- -11.17612 -11.17429 -11.17337 -11.17250 -11.17198 Alpha occ. eigenvalues -- -11.17149 -1.06219 -1.04759 -0.90471 -0.88984 Alpha occ. eigenvalues -- -0.75531 -0.75323 -0.64051 -0.63352 -0.60288 Alpha occ. eigenvalues -- -0.59504 -0.52462 -0.52107 -0.49740 -0.48863 Alpha occ. eigenvalues -- -0.43734 -0.34236 -0.21180 Alpha virt. eigenvalues -- 0.05715 0.19294 0.23650 0.28789 0.29360 Alpha virt. eigenvalues -- 0.32011 0.32501 0.32558 0.34897 0.38588 Alpha virt. eigenvalues -- 0.38719 0.40510 0.41509 0.51720 0.51891 Alpha virt. eigenvalues -- 0.56476 0.58378 0.86343 0.88031 0.92245 Alpha virt. eigenvalues -- 0.92962 0.96936 0.99599 1.02608 1.03131 Alpha virt. eigenvalues -- 1.05090 1.09838 1.11339 1.13208 1.13781 Alpha virt. eigenvalues -- 1.15646 1.22390 1.30290 1.32221 1.33165 Alpha virt. eigenvalues -- 1.34791 1.34874 1.39166 1.39870 1.40464 Alpha virt. eigenvalues -- 1.40568 1.46371 1.50463 1.56336 1.60330 Alpha virt. eigenvalues -- 1.70387 1.80980 1.84060 2.00662 2.12541 Alpha virt. eigenvalues -- 2.13300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287113 0.432367 -0.124031 0.060421 -0.004882 -0.002967 2 C 0.432367 5.215814 0.433835 -0.006300 -0.015221 -0.005582 3 C -0.124031 0.433835 5.284879 -0.003458 -0.006912 0.066423 4 C 0.060421 -0.006300 -0.003458 5.294561 0.437180 -0.123834 5 C -0.004882 -0.015221 -0.006912 0.437180 5.212628 0.432197 6 C -0.002967 -0.005582 0.066423 -0.123834 0.432197 5.283063 7 H 0.383687 -0.061737 0.004468 0.000548 0.000054 -0.000008 8 H -0.036433 0.407904 -0.031873 0.000006 0.000017 0.000004 9 H -0.000056 0.000014 0.000066 -0.036170 0.406840 -0.034379 10 H 0.000046 -0.000240 -0.001055 -0.002526 -0.033914 0.393931 11 H -0.000006 0.000064 0.000545 0.004769 -0.062031 0.382206 12 H 0.394738 -0.035238 -0.001586 -0.000842 -0.000031 0.000061 13 H 0.004568 -0.062118 0.381615 -0.000006 0.000071 0.000503 14 H -0.001270 -0.031971 0.392578 0.000072 -0.000060 -0.001064 15 H -0.001065 -0.000109 0.000081 0.392914 -0.034003 -0.001128 16 H 0.000414 0.000064 -0.000004 0.382053 -0.059678 0.004310 7 8 9 10 11 12 1 C 0.383687 -0.036433 -0.000056 0.000046 -0.000006 0.394738 2 C -0.061737 0.407904 0.000014 -0.000240 0.000064 -0.035238 3 C 0.004468 -0.031873 0.000066 -0.001055 0.000545 -0.001586 4 C 0.000548 0.000006 -0.036170 -0.002526 0.004769 -0.000842 5 C 0.000054 0.000017 0.406840 -0.033914 -0.062031 -0.000031 6 C -0.000008 0.000004 -0.034379 0.393931 0.382206 0.000061 7 H 0.502434 -0.002052 0.000001 0.000000 0.000000 -0.025705 8 H -0.002052 0.431164 0.000001 0.000023 0.000001 0.001342 9 H 0.000001 0.000001 0.435637 0.001405 -0.002548 0.000024 10 H 0.000000 0.000023 0.001405 0.454933 -0.030355 0.000000 11 H 0.000000 0.000001 -0.002548 -0.030355 0.512857 0.000000 12 H -0.025705 0.001342 0.000024 0.000000 0.000000 0.446191 13 H -0.000153 -0.002038 0.000002 0.000021 -0.000003 0.000051 14 H 0.000039 0.001153 0.000015 0.000005 0.000018 0.000977 15 H 0.000018 0.000034 0.001330 0.001014 0.000036 0.000010 16 H -0.000001 0.000001 -0.001711 0.000058 -0.000157 0.000020 13 14 15 16 1 C 0.004568 -0.001270 -0.001065 0.000414 2 C -0.062118 -0.031971 -0.000109 0.000064 3 C 0.381615 0.392578 0.000081 -0.000004 4 C -0.000006 0.000072 0.392914 0.382053 5 C 0.000071 -0.000060 -0.034003 -0.059678 6 C 0.000503 -0.001064 -0.001128 0.004310 7 H -0.000153 0.000039 0.000018 -0.000001 8 H -0.002038 0.001153 0.000034 0.000001 9 H 0.000002 0.000015 0.001330 -0.001711 10 H 0.000021 0.000005 0.001014 0.000058 11 H -0.000003 0.000018 0.000036 -0.000157 12 H 0.000051 0.000977 0.000010 0.000020 13 H 0.504619 -0.026164 0.000001 0.000000 14 H -0.026164 0.443869 0.000000 0.000000 15 H 0.000001 0.000000 0.449785 -0.026363 16 H 0.000000 0.000000 -0.026363 0.504048 Mulliken atomic charges: 1 1 C -0.392646 2 C -0.271547 3 C -0.395572 4 C -0.399390 5 C -0.272254 6 C -0.393736 7 H 0.198406 8 H 0.230746 9 H 0.229528 10 H 0.216651 11 H 0.194601 12 H 0.219988 13 H 0.199031 14 H 0.221801 15 H 0.217444 16 H 0.196946 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025749 2 C -0.040801 3 C 0.025261 4 C 0.015001 5 C -0.042726 6 C 0.017516 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 726.1372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0169 Y= -0.0053 Z= 0.0157 Tot= 0.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5895 YY= -38.8159 ZZ= -34.9703 XY= 0.1190 XZ= -1.5917 YZ= -0.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1309 YY= -1.3574 ZZ= 2.4883 XY= 0.1190 XZ= -1.5917 YZ= -0.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8536 YYY= -0.1341 ZZZ= 0.1556 XYY= -0.1748 XXY= 0.0205 XXZ= -0.0669 XZZ= -0.0829 YZZ= 0.0691 YYZ= 0.0864 XYZ= 0.3566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -616.1128 YYYY= -325.7653 ZZZZ= -93.7271 XXXY= 3.0439 XXXZ= -19.9305 YYYX= -0.7093 YYYZ= -0.0051 ZZZX= -1.8258 ZZZY= -0.0313 XXYY= -133.4540 XXZZ= -102.6469 YYZZ= -66.7540 XXYZ= 1.0304 YYXZ= -0.1323 ZZXY= 0.2327 N-N= 2.115121838347D+02 E-N=-9.607939504515D+02 KE= 2.306480827441D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005084324 -0.027513386 0.038274095 2 6 0.000121227 0.051907212 -0.084514982 3 6 0.002077300 -0.028671130 0.054765174 4 6 -0.007126382 0.023229324 -0.051567802 5 6 0.006395006 -0.042639343 0.093140739 6 6 -0.002443134 0.026024686 -0.040610220 7 1 0.002609984 0.016470650 0.011084654 8 1 -0.005492452 0.000440491 0.002154922 9 1 0.004660515 -0.003710097 -0.007944808 10 1 0.016038103 0.004251240 0.002447659 11 1 -0.002778107 -0.015035306 -0.013582844 12 1 -0.009697609 -0.005701378 -0.002131537 13 1 -0.019286242 -0.002554831 -0.005326854 14 1 0.006829081 0.008021245 0.008632936 15 1 -0.005278991 -0.007328555 -0.008139526 16 1 0.018456026 0.002809177 0.003318392 ------------------------------------------------------------------- Cartesian Forces: Max 0.093140739 RMS 0.026806285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059750185 RMS 0.013826435 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00450 0.00968 0.01006 0.01779 0.01801 Eigenvalues --- 0.01818 0.01902 0.01909 0.02010 0.02051 Eigenvalues --- 0.02579 0.02997 0.03055 0.03224 0.06397 Eigenvalues --- 0.07307 0.10119 0.10414 0.10462 0.10849 Eigenvalues --- 0.11661 0.12356 0.13582 0.13792 0.14907 Eigenvalues --- 0.15241 0.16604 0.21552 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38506 0.42029 Eigenvalues --- 0.42325 0.460341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D24 D9 D30 1 0.26409 0.25949 0.23546 0.23369 0.23344 D25 D10 D26 D15 D11 1 0.23279 0.23165 0.23074 0.22940 0.22752 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03909 0.03909 0.00322 0.01818 2 R2 -0.63167 -0.63167 -0.01983 0.00968 3 R3 0.00000 0.00000 0.00316 0.01006 4 R4 0.00000 0.00000 -0.00651 0.01779 5 R5 -0.03923 -0.03923 0.01118 0.01801 6 R6 0.00000 0.00000 -0.00034 0.00450 7 R7 0.63238 0.63238 -0.00098 0.01902 8 R8 0.00000 0.00000 0.00213 0.01909 9 R9 0.00000 0.00000 -0.00536 0.02010 10 R10 -0.03923 -0.03923 0.00425 0.02051 11 R11 0.00000 0.00000 -0.01053 0.02579 12 R12 0.00000 0.00000 0.00060 0.02997 13 R13 0.03863 0.03863 -0.00232 0.03055 14 R14 0.00000 0.00000 0.00033 0.03224 15 R15 0.00000 0.00000 -0.00127 0.06397 16 R16 0.00000 0.00000 -0.00701 0.07307 17 A1 0.08048 0.08048 -0.00066 0.10119 18 A2 -0.01431 -0.01431 -0.00432 0.10414 19 A3 -0.00054 -0.00054 -0.00149 0.10462 20 A4 -0.01897 -0.01897 0.00064 0.10849 21 A5 0.00338 0.00338 0.00395 0.11661 22 A6 -0.00963 -0.00963 -0.00157 0.12356 23 A7 0.00136 0.00136 -0.02043 0.13582 24 A8 0.00011 0.00011 -0.00341 0.13792 25 A9 0.00749 0.00749 -0.00206 0.14907 26 A10 -0.08042 -0.08042 -0.00135 0.15241 27 A11 0.01277 0.01277 0.00016 0.16604 28 A12 0.00202 0.00202 0.05111 0.21552 29 A13 0.01973 0.01973 0.00445 0.37230 30 A14 -0.00336 -0.00336 -0.00015 0.37230 31 A15 0.00969 0.00969 0.00497 0.37230 32 A16 -0.07987 -0.07987 0.00047 0.37230 33 A17 -0.00388 -0.00388 0.00014 0.37230 34 A18 0.01956 0.01956 -0.00023 0.37230 35 A19 0.00037 0.00037 -0.00152 0.37230 36 A20 0.01496 0.01496 0.00025 0.37230 37 A21 0.00952 0.00952 -0.00189 0.37230 38 A22 0.00140 0.00140 0.00018 0.37230 39 A23 0.00997 0.00997 -0.01652 0.38506 40 A24 -0.00009 -0.00009 0.00070 0.42029 41 A25 0.07875 0.07875 -0.00113 0.42325 42 A26 0.00579 0.00579 -0.00074 0.46034 43 A27 -0.01876 -0.01876 0.000001000.00000 44 A28 -0.00671 -0.00671 0.000001000.00000 45 A29 -0.01500 -0.01500 0.000001000.00000 46 A30 -0.00971 -0.00971 0.000001000.00000 47 D1 0.08904 0.08904 0.000001000.00000 48 D2 0.12607 0.12607 0.000001000.00000 49 D3 0.06229 0.06229 0.000001000.00000 50 D4 0.09932 0.09932 0.000001000.00000 51 D5 -0.00804 -0.00804 0.000001000.00000 52 D6 0.02900 0.02900 0.000001000.00000 53 D7 0.00131 0.00131 0.000001000.00000 54 D8 0.04306 0.04306 0.000001000.00000 55 D9 0.09533 0.09533 0.000001000.00000 56 D10 -0.09386 -0.09386 0.000001000.00000 57 D11 -0.05211 -0.05211 0.000001000.00000 58 D12 0.00017 0.00017 0.000001000.00000 59 D13 -0.04315 -0.04315 0.000001000.00000 60 D14 -0.00140 -0.00140 0.000001000.00000 61 D15 0.05088 0.05088 0.000001000.00000 62 D16 0.09086 0.09086 0.000001000.00000 63 D17 0.06207 0.06207 0.000001000.00000 64 D18 -0.00825 -0.00825 0.000001000.00000 65 D19 0.05462 0.05462 0.000001000.00000 66 D20 0.02583 0.02583 0.000001000.00000 67 D21 -0.04450 -0.04450 0.000001000.00000 68 D22 -0.00117 -0.00117 0.000001000.00000 69 D23 0.04402 0.04402 0.000001000.00000 70 D24 0.09476 0.09476 0.000001000.00000 71 D25 -0.09525 -0.09525 0.000001000.00000 72 D26 -0.05006 -0.05006 0.000001000.00000 73 D27 0.00068 0.00068 0.000001000.00000 74 D28 -0.04462 -0.04462 0.000001000.00000 75 D29 0.00056 0.00056 0.000001000.00000 76 D30 0.05130 0.05130 0.000001000.00000 77 D31 -0.08963 -0.08963 0.000001000.00000 78 D32 -0.05419 -0.05419 0.000001000.00000 79 D33 0.00812 0.00812 0.000001000.00000 80 D34 0.04356 0.04356 0.000001000.00000 81 D35 -0.06230 -0.06230 0.000001000.00000 82 D36 -0.02686 -0.02686 0.000001000.00000 83 D37 -0.08830 -0.08830 0.000001000.00000 84 D38 0.00998 0.00998 0.000001000.00000 85 D39 -0.06166 -0.06166 0.000001000.00000 86 D40 -0.12687 -0.12687 0.000001000.00000 87 D41 -0.02859 -0.02859 0.000001000.00000 88 D42 -0.10023 -0.10023 0.000001000.00000 RFO step: Lambda0=1.873155295D-02 Lambda=-3.11114836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.056 Iteration 1 RMS(Cart)= 0.04049394 RMS(Int)= 0.00256405 Iteration 2 RMS(Cart)= 0.00362918 RMS(Int)= 0.00014753 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00014753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 -0.00418 0.00000 -0.01300 -0.01292 2.62773 R2 7.16899 -0.02568 0.00000 0.18834 0.18837 7.35737 R3 2.02201 0.00637 0.00000 0.00044 0.00044 2.02245 R4 2.02201 -0.00250 0.00000 -0.00017 -0.00017 2.02183 R5 2.68899 -0.01860 0.00000 0.01152 0.01170 2.70069 R6 2.02201 -0.00052 0.00000 -0.00004 -0.00004 2.02197 R7 7.10768 -0.02620 0.00000 -0.22472 -0.22496 6.88273 R8 2.02201 0.00651 0.00000 0.00045 0.00045 2.02246 R9 2.02201 -0.00293 0.00000 -0.00020 -0.00020 2.02180 R10 2.68872 -0.02038 0.00000 0.01141 0.01159 2.70030 R11 2.02201 -0.00242 0.00000 -0.00017 -0.00017 2.02184 R12 2.02201 0.00607 0.00000 0.00042 0.00042 2.02243 R13 2.64119 -0.00215 0.00000 -0.01274 -0.01266 2.62854 R14 2.02201 -0.00012 0.00000 -0.00001 -0.00001 2.02200 R15 2.02201 -0.00180 0.00000 -0.00012 -0.00012 2.02188 R16 2.02201 0.00769 0.00000 0.00053 0.00053 2.02254 A1 0.96159 -0.01115 0.00000 -0.02764 -0.02727 0.93431 A2 1.95847 0.01399 0.00000 0.00765 0.00758 1.96605 A3 2.22970 -0.01267 0.00000 -0.00202 -0.00231 2.22739 A4 2.44961 0.00099 0.00000 0.00567 0.00537 2.45498 A5 1.67215 -0.00386 0.00000 -0.00235 -0.00224 1.66991 A6 2.02203 0.00200 0.00000 0.00350 0.00349 2.02552 A7 2.02739 0.05975 0.00000 0.00641 0.00654 2.03393 A8 2.10175 -0.02544 0.00000 -0.00227 -0.00232 2.09943 A9 2.12127 -0.03054 0.00000 -0.00542 -0.00552 2.11575 A10 0.97510 -0.00893 0.00000 0.02523 0.02553 1.00063 A11 1.93410 0.01421 0.00000 -0.00085 -0.00073 1.93337 A12 2.25226 -0.01425 0.00000 -0.00344 -0.00372 2.24854 A13 2.42497 0.00314 0.00000 -0.00688 -0.00714 2.41782 A14 1.68990 -0.00648 0.00000 -0.00029 -0.00023 1.68967 A15 2.02341 0.00262 0.00000 -0.00280 -0.00287 2.02055 A16 0.97080 -0.00950 0.00000 0.02483 0.02514 0.99594 A17 1.66125 -0.00620 0.00000 -0.00003 0.00001 1.66126 A18 2.46203 0.00269 0.00000 -0.00693 -0.00717 2.45486 A19 2.23164 -0.01290 0.00000 -0.00244 -0.00271 2.22893 A20 1.95559 0.01312 0.00000 -0.00196 -0.00186 1.95374 A21 2.02103 0.00283 0.00000 -0.00264 -0.00271 2.01833 A22 2.02922 0.05916 0.00000 0.00635 0.00644 2.03566 A23 2.07740 -0.02537 0.00000 -0.00521 -0.00531 2.07209 A24 2.12594 -0.02819 0.00000 -0.00252 -0.00254 2.12340 A25 0.97614 -0.01043 0.00000 -0.02685 -0.02650 0.94964 A26 1.73561 -0.00578 0.00000 -0.00361 -0.00348 1.73212 A27 2.46211 -0.00073 0.00000 0.00526 0.00497 2.46708 A28 2.24964 -0.01381 0.00000 -0.00034 -0.00067 2.24897 A29 1.94848 0.01338 0.00000 0.00802 0.00793 1.95641 A30 1.97004 0.00537 0.00000 0.00422 0.00420 1.97424 D1 1.20184 -0.00805 0.00000 -0.03378 -0.03356 1.16828 D2 -2.20784 0.00276 0.00000 -0.03970 -0.03955 -2.24740 D3 -2.69335 -0.01338 0.00000 -0.02723 -0.02701 -2.72036 D4 0.18015 -0.00257 0.00000 -0.03314 -0.03300 0.14715 D5 0.02545 -0.00271 0.00000 -0.00085 -0.00085 0.02460 D6 2.89895 0.00810 0.00000 -0.00677 -0.00685 2.89211 D7 3.13835 -0.00092 0.00000 -0.00097 -0.00098 3.13737 D8 0.85213 0.00834 0.00000 -0.01312 -0.01327 0.83886 D9 -1.70317 0.00986 0.00000 -0.02684 -0.02684 -1.73001 D10 1.68740 -0.01053 0.00000 0.02613 0.02612 1.71352 D11 -0.59882 -0.00127 0.00000 0.01398 0.01383 -0.58499 D12 3.12906 0.00025 0.00000 0.00026 0.00026 3.12932 D13 -0.82703 -0.00868 0.00000 0.01240 0.01253 -0.81449 D14 -3.11325 0.00057 0.00000 0.00025 0.00024 -3.11301 D15 0.61463 0.00209 0.00000 -0.01347 -0.01333 0.60131 D16 -1.22235 0.01034 0.00000 -0.02519 -0.02508 -1.24743 D17 2.69079 0.01342 0.00000 -0.01348 -0.01359 2.67720 D18 -0.02513 0.00434 0.00000 0.00661 0.00660 -0.01853 D19 2.19058 -0.00166 0.00000 -0.01976 -0.01958 2.17099 D20 -0.17947 0.00141 0.00000 -0.00804 -0.00810 -0.18757 D21 -2.89540 -0.00766 0.00000 0.01205 0.01210 -2.88329 D22 -3.13758 -0.00143 0.00000 -0.00015 -0.00013 -3.13771 D23 -0.81262 -0.00822 0.00000 -0.01620 -0.01602 -0.82865 D24 1.69819 -0.01013 0.00000 -0.03553 -0.03542 1.66278 D25 -1.69164 0.00949 0.00000 0.03541 0.03531 -1.65633 D26 0.63332 0.00271 0.00000 0.01936 0.01942 0.65274 D27 -3.13905 0.00079 0.00000 0.00003 0.00003 -3.13902 D28 0.81976 0.00752 0.00000 0.01603 0.01587 0.83564 D29 -3.13846 0.00074 0.00000 -0.00002 -0.00002 -3.13848 D30 -0.62765 -0.00118 0.00000 -0.01935 -0.01941 -0.64706 D31 1.20983 -0.01195 0.00000 0.02423 0.02414 1.23396 D32 -2.26186 0.00056 0.00000 0.01945 0.01929 -2.24257 D33 0.04320 -0.00472 0.00000 -0.00660 -0.00660 0.03660 D34 2.85470 0.00780 0.00000 -0.01139 -0.01145 2.84324 D35 -2.66986 -0.01474 0.00000 0.01316 0.01328 -2.65658 D36 0.14165 -0.00223 0.00000 0.00838 0.00842 0.15007 D37 -1.19973 0.00792 0.00000 0.03315 0.03291 -1.16682 D38 0.07565 0.00089 0.00000 -0.00047 -0.00048 0.07516 D39 2.67661 0.01480 0.00000 0.02711 0.02689 2.70351 D40 2.28187 -0.00620 0.00000 0.03856 0.03841 2.32028 D41 -2.72593 -0.01323 0.00000 0.00494 0.00502 -2.72091 D42 -0.12496 0.00068 0.00000 0.03252 0.03239 -0.09257 Item Value Threshold Converged? Maximum Force 0.059750 0.000450 NO RMS Force 0.013826 0.000300 NO Maximum Displacement 0.097306 0.001800 NO RMS Displacement 0.042807 0.001200 NO Predicted change in Energy=-1.453506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937202 0.113853 -0.273883 2 6 0 1.175808 -1.049672 -0.265478 3 6 0 0.247654 -1.213099 -1.339848 4 6 0 -0.241489 1.217600 1.328096 5 6 0 -1.167937 1.046182 0.253770 6 6 0 -1.912568 -0.128680 0.253970 7 1 0 2.854977 0.009667 0.266707 8 1 0 1.458806 -1.875327 0.353445 9 1 0 -1.477870 1.907478 -0.300307 10 1 0 -1.936811 -0.907907 0.986756 11 1 0 -2.837197 -0.019352 -0.273869 12 1 0 1.896787 0.915707 -0.981060 13 1 0 0.059166 -2.250360 -1.524170 14 1 0 0.040852 -0.550873 -2.154316 15 1 0 -0.026746 0.533772 2.122434 16 1 0 -0.070635 2.251012 1.547752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390533 0.000000 3 C 2.398261 1.429142 0.000000 4 C 2.920837 3.112674 3.642182 0.000000 5 C 3.284745 3.186749 3.106102 1.428939 0.000000 6 C 3.893351 3.264372 2.895303 2.399734 1.390962 7 H 1.070234 2.055488 3.297621 3.489090 4.154319 8 H 2.139916 1.069981 2.184645 3.661577 3.930004 9 H 3.857526 3.973406 3.714308 2.157838 1.069996 10 H 4.200140 3.358063 3.205950 2.740148 2.224162 11 H 4.776257 4.143168 3.475292 3.291511 2.049437 12 H 1.069908 2.212371 2.716650 3.161577 3.306715 13 H 3.267987 2.067086 1.070239 4.500285 3.941325 14 H 2.752097 2.259344 1.069892 3.915918 3.132193 15 H 3.126621 3.107339 3.887705 1.069911 2.248730 16 H 3.452131 3.966855 4.521018 1.070223 2.080883 6 7 8 9 10 6 C 0.000000 7 H 4.769569 0.000000 8 H 3.798267 2.347344 0.000000 9 H 2.154559 4.764111 4.833329 0.000000 10 H 1.069934 4.931697 3.587087 3.129465 0.000000 11 H 1.070283 5.717859 4.721632 2.358207 1.785890 12 H 4.138506 1.815477 3.124517 3.582645 4.679139 13 H 3.398683 4.016407 2.371725 4.598689 3.477190 14 H 3.129527 3.754312 3.170747 3.433272 3.728935 15 H 2.736116 3.467381 3.337656 3.140462 2.648877 16 H 3.275594 3.901782 4.559850 2.348115 3.711616 11 12 13 14 15 11 H 0.000000 12 H 4.876993 0.000000 13 H 3.863880 3.700784 0.000000 14 H 3.478759 2.640433 1.812643 0.000000 15 H 3.734549 3.671176 4.588736 4.412666 0.000000 16 H 4.015808 3.471120 5.451229 4.644168 1.811381 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 -1.615896 -1.068003 -0.265505 2 6 0 -1.519053 0.108723 0.469015 3 6 0 -1.242877 1.301069 -0.268878 4 6 0 1.247199 -1.303319 0.262321 5 6 0 1.518414 -0.106944 -0.470480 6 6 0 1.593493 1.071296 0.264971 7 1 0 -2.204123 -1.814094 0.227181 8 1 0 -1.887971 0.150391 1.472520 9 1 0 1.949506 -0.188294 -1.446406 10 1 0 1.537191 1.205698 1.324935 11 1 0 2.194368 1.811676 -0.221128 12 1 0 -1.487404 -1.191849 -1.320425 13 1 0 -1.625861 2.160442 0.241232 14 1 0 -1.082543 1.417360 -1.320277 15 1 0 1.063165 -1.400386 1.311806 16 1 0 1.655990 -2.167879 -0.218100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5266609 2.4761494 1.8353785 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7718362349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.510039316 A.U. after 13 cycles Convg = 0.6847D-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 -0.006428950 -0.023473761 0.037648306 2 6 -0.005393814 0.045033296 -0.086773369 3 6 0.005055957 -0.029679973 0.054266227 4 6 -0.010503564 0.024320128 -0.051204832 5 6 0.012302171 -0.035959748 0.095566207 6 6 -0.001024374 0.022055215 -0.039939927 7 1 0.002752623 0.016214541 0.010404509 8 1 -0.005856218 0.000501242 0.002828104 9 1 0.004768422 -0.003688182 -0.008559165 10 1 0.015726617 0.003785798 0.001954142 11 1 -0.002818069 -0.014848957 -0.012917204 12 1 -0.009406930 -0.005206049 -0.001746283 13 1 -0.018612554 -0.002193442 -0.004692660 14 1 0.006975115 0.008086352 0.008407321 15 1 -0.005424646 -0.007444356 -0.007997668 16 1 0.017888215 0.002497897 0.002756292 ------------------------------------------------------------------- Cartesian Forces: Max 0.095566207 RMS 0.026529231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057280599 RMS 0.013548182 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 --- 0.00451 0.00981 0.01006 0.01685 0.01756 Eigenvalues --- 0.01795 0.01912 0.01971 0.02017 0.02057 Eigenvalues --- 0.02604 0.02976 0.03039 0.03215 0.06397 Eigenvalues --- 0.07263 0.09969 0.10430 0.10544 0.10847 Eigenvalues --- 0.11669 0.12356 0.13567 0.13811 0.14898 Eigenvalues --- 0.15225 0.16644 0.21530 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.38411 0.42029 Eigenvalues --- 0.42430 0.460341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D9 D10 D15 1 0.26631 0.25664 0.23926 0.23724 0.23478 D11 D24 D30 D25 D26 1 0.23289 0.22945 0.22760 0.22710 0.22518 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03844 0.03844 0.00936 0.01685 2 R2 -0.63128 -0.63128 -0.01927 0.00981 3 R3 0.00001 0.00001 0.00375 0.01006 4 R4 0.00000 0.00000 -0.00036 0.00451 5 R5 -0.03919 -0.03919 0.00843 0.01756 6 R6 0.00000 0.00000 -0.00775 0.01795 7 R7 0.63362 0.63362 0.00377 0.01912 8 R8 0.00001 0.00001 -0.00603 0.01971 9 R9 0.00000 0.00000 -0.00311 0.02017 10 R10 -0.03922 -0.03922 0.00383 0.02057 11 R11 0.00000 0.00000 -0.01064 0.02604 12 R12 0.00001 0.00001 0.00255 0.02976 13 R13 0.03795 0.03795 0.00059 0.03039 14 R14 0.00000 0.00000 0.00102 0.03215 15 R15 0.00000 0.00000 -0.00128 0.06397 16 R16 0.00001 0.00001 -0.00673 0.07263 17 A1 0.07812 0.07812 -0.00248 0.09969 18 A2 -0.01403 -0.01403 0.00050 0.10430 19 A3 0.00144 0.00144 -0.00352 0.10544 20 A4 -0.01668 -0.01668 -0.00078 0.10847 21 A5 0.00261 0.00261 0.00367 0.11669 22 A6 -0.00976 -0.00976 0.00046 0.12356 23 A7 0.00427 0.00427 -0.01984 0.13567 24 A8 -0.00098 -0.00098 -0.00496 0.13811 25 A9 0.00610 0.00610 0.00188 0.14898 26 A10 -0.08279 -0.08279 -0.00151 0.15225 27 A11 0.01221 0.01221 0.00000 0.16644 28 A12 0.00428 0.00428 0.04933 0.21530 29 A13 0.02208 0.02208 0.00243 0.37230 30 A14 -0.00417 -0.00417 0.00000 0.37230 31 A15 0.00987 0.00987 0.00000 0.37230 32 A16 -0.08230 -0.08230 0.00000 0.37230 33 A17 -0.00497 -0.00497 0.00000 0.37230 34 A18 0.02235 0.02235 0.00000 0.37230 35 A19 0.00233 0.00233 0.00000 0.37230 36 A20 0.01474 0.01474 0.00000 0.37230 37 A21 0.00963 0.00963 0.00000 0.37230 38 A22 0.00446 0.00446 0.00634 0.37231 39 A23 0.00797 0.00797 -0.01777 0.38411 40 A24 -0.00091 -0.00091 0.00076 0.42029 41 A25 0.07657 0.07657 0.00165 0.42430 42 A26 0.00570 0.00570 -0.00070 0.46034 43 A27 -0.01634 -0.01634 0.000001000.00000 44 A28 -0.00431 -0.00431 0.000001000.00000 45 A29 -0.01469 -0.01469 0.000001000.00000 46 A30 -0.01054 -0.01054 0.000001000.00000 47 D1 0.08689 0.08689 0.000001000.00000 48 D2 0.12480 0.12480 0.000001000.00000 49 D3 0.06048 0.06048 0.000001000.00000 50 D4 0.09839 0.09839 0.000001000.00000 51 D5 -0.00835 -0.00835 0.000001000.00000 52 D6 0.02957 0.02957 0.000001000.00000 53 D7 0.00129 0.00129 0.000001000.00000 54 D8 0.04365 0.04365 0.000001000.00000 55 D9 0.09467 0.09467 0.000001000.00000 56 D10 -0.09339 -0.09339 0.000001000.00000 57 D11 -0.05104 -0.05104 0.000001000.00000 58 D12 -0.00002 -0.00002 0.000001000.00000 59 D13 -0.04337 -0.04337 0.000001000.00000 60 D14 -0.00102 -0.00102 0.000001000.00000 61 D15 0.05000 0.05000 0.000001000.00000 62 D16 0.09258 0.09258 0.000001000.00000 63 D17 0.06387 0.06387 0.000001000.00000 64 D18 -0.00789 -0.00789 0.000001000.00000 65 D19 0.05548 0.05548 0.000001000.00000 66 D20 0.02677 0.02677 0.000001000.00000 67 D21 -0.04499 -0.04499 0.000001000.00000 68 D22 -0.00120 -0.00120 0.000001000.00000 69 D23 0.04415 0.04415 0.000001000.00000 70 D24 0.09543 0.09543 0.000001000.00000 71 D25 -0.09590 -0.09590 0.000001000.00000 72 D26 -0.05055 -0.05055 0.000001000.00000 73 D27 0.00073 0.00073 0.000001000.00000 74 D28 -0.04476 -0.04476 0.000001000.00000 75 D29 0.00059 0.00059 0.000001000.00000 76 D30 0.05187 0.05187 0.000001000.00000 77 D31 -0.09154 -0.09154 0.000001000.00000 78 D32 -0.05596 -0.05596 0.000001000.00000 79 D33 0.00803 0.00803 0.000001000.00000 80 D34 0.04361 0.04361 0.000001000.00000 81 D35 -0.06378 -0.06378 0.000001000.00000 82 D36 -0.02821 -0.02821 0.000001000.00000 83 D37 -0.08598 -0.08598 0.000001000.00000 84 D38 0.01171 0.01171 0.000001000.00000 85 D39 -0.06004 -0.06004 0.000001000.00000 86 D40 -0.12455 -0.12455 0.000001000.00000 87 D41 -0.02685 -0.02685 0.000001000.00000 88 D42 -0.09860 -0.09860 0.000001000.00000 RFO step: Lambda0=2.101839524D-02 Lambda=-3.01017305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.140 Iteration 1 RMS(Cart)= 0.03906577 RMS(Int)= 0.00486518 Iteration 2 RMS(Cart)= 0.00713719 RMS(Int)= 0.00017911 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00017901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62773 -0.00026 0.00000 -0.01220 -0.01224 2.61549 R2 7.35737 -0.02745 0.00000 0.15567 0.15589 7.51326 R3 2.02245 0.00604 0.00000 0.00104 0.00104 2.02349 R4 2.02183 -0.00239 0.00000 -0.00041 -0.00041 2.02142 R5 2.70069 -0.02153 0.00000 0.00868 0.00884 2.70953 R6 2.02197 -0.00030 0.00000 -0.00004 -0.00004 2.02194 R7 6.88273 -0.02397 0.00000 -0.24728 -0.24763 6.63509 R8 2.02246 0.00621 0.00000 0.00107 0.00107 2.02353 R9 2.02180 -0.00274 0.00000 -0.00047 -0.00047 2.02134 R10 2.70030 -0.02371 0.00000 0.00832 0.00848 2.70879 R11 2.02184 -0.00227 0.00000 -0.00039 -0.00039 2.02145 R12 2.02243 0.00583 0.00000 0.00101 0.00101 2.02344 R13 2.62854 0.00165 0.00000 -0.01178 -0.01181 2.61673 R14 2.02200 0.00008 0.00000 0.00003 0.00003 2.02203 R15 2.02188 -0.00178 0.00000 -0.00031 -0.00031 2.02157 R16 2.02254 0.00729 0.00000 0.00125 0.00125 2.02379 A1 0.93431 -0.01108 0.00000 -0.02812 -0.02781 0.90651 A2 1.96605 0.01350 0.00000 0.01156 0.01142 1.97747 A3 2.22739 -0.01234 0.00000 -0.00575 -0.00605 2.22134 A4 2.45498 -0.00010 0.00000 0.00400 0.00370 2.45869 A5 1.66991 -0.00269 0.00000 -0.00377 -0.00363 1.66628 A6 2.02552 0.00180 0.00000 0.00390 0.00390 2.02942 A7 2.03393 0.05728 0.00000 0.01520 0.01523 2.04916 A8 2.09943 -0.02348 0.00000 -0.00472 -0.00468 2.09475 A9 2.11575 -0.02997 0.00000 -0.00926 -0.00936 2.10639 A10 1.00063 -0.00852 0.00000 0.02376 0.02396 1.02460 A11 1.93337 0.01392 0.00000 0.00439 0.00466 1.93803 A12 2.24854 -0.01393 0.00000 -0.00826 -0.00851 2.24003 A13 2.41782 0.00417 0.00000 -0.00799 -0.00822 2.40960 A14 1.68967 -0.00746 0.00000 -0.00228 -0.00223 1.68744 A15 2.02055 0.00275 0.00000 -0.00216 -0.00230 2.01825 A16 0.99594 -0.00928 0.00000 0.02297 0.02316 1.01910 A17 1.66126 -0.00722 0.00000 -0.00185 -0.00182 1.65943 A18 2.45486 0.00382 0.00000 -0.00830 -0.00851 2.44635 A19 2.22893 -0.01264 0.00000 -0.00646 -0.00671 2.22222 A20 1.95374 0.01298 0.00000 0.00266 0.00293 1.95666 A21 2.01833 0.00292 0.00000 -0.00185 -0.00198 2.01635 A22 2.03566 0.05662 0.00000 0.01494 0.01490 2.05056 A23 2.07209 -0.02492 0.00000 -0.00731 -0.00740 2.06469 A24 2.12340 -0.02607 0.00000 -0.00545 -0.00538 2.11802 A25 0.94964 -0.01020 0.00000 -0.02699 -0.02670 0.92294 A26 1.73212 -0.00470 0.00000 -0.00598 -0.00584 1.72629 A27 2.46708 -0.00183 0.00000 0.00298 0.00271 2.46980 A28 2.24897 -0.01357 0.00000 -0.00477 -0.00513 2.24385 A29 1.95641 0.01274 0.00000 0.01212 0.01195 1.96836 A30 1.97424 0.00526 0.00000 0.00588 0.00588 1.98012 D1 1.16828 -0.00553 0.00000 -0.03889 -0.03851 1.12976 D2 -2.24740 0.00515 0.00000 -0.03548 -0.03515 -2.28255 D3 -2.72036 -0.01222 0.00000 -0.03606 -0.03583 -2.75619 D4 0.14715 -0.00154 0.00000 -0.03264 -0.03247 0.11468 D5 0.02460 -0.00216 0.00000 -0.00584 -0.00586 0.01874 D6 2.89211 0.00852 0.00000 -0.00243 -0.00249 2.88961 D7 3.13737 -0.00091 0.00000 -0.00184 -0.00185 3.13552 D8 0.83886 0.00862 0.00000 -0.01183 -0.01197 0.82689 D9 -1.73001 0.01024 0.00000 -0.01937 -0.01932 -1.74933 D10 1.71352 -0.01083 0.00000 0.01846 0.01841 1.73193 D11 -0.58499 -0.00130 0.00000 0.00848 0.00829 -0.57670 D12 3.12932 0.00032 0.00000 0.00093 0.00094 3.13026 D13 -0.81449 -0.00901 0.00000 0.00971 0.00983 -0.80467 D14 -3.11301 0.00051 0.00000 -0.00028 -0.00029 -3.11330 D15 0.60131 0.00214 0.00000 -0.00782 -0.00765 0.59366 D16 -1.24743 0.01247 0.00000 -0.01751 -0.01717 -1.26459 D17 2.67720 0.01394 0.00000 -0.00314 -0.00318 2.67402 D18 -0.01853 0.00473 0.00000 0.01254 0.01250 -0.00603 D19 2.17099 0.00042 0.00000 -0.02177 -0.02137 2.14962 D20 -0.18757 0.00188 0.00000 -0.00740 -0.00738 -0.19495 D21 -2.88329 -0.00733 0.00000 0.00828 0.00829 -2.87500 D22 -3.13771 -0.00146 0.00000 -0.00098 -0.00096 -3.13867 D23 -0.82865 -0.00758 0.00000 -0.01851 -0.01833 -0.84698 D24 1.66278 -0.00938 0.00000 -0.04136 -0.04116 1.62161 D25 -1.65633 0.00870 0.00000 0.04073 0.04055 -1.61578 D26 0.65274 0.00258 0.00000 0.02320 0.02318 0.67592 D27 -3.13902 0.00078 0.00000 0.00035 0.00034 -3.13868 D28 0.83564 0.00685 0.00000 0.01775 0.01759 0.85323 D29 -3.13848 0.00073 0.00000 0.00022 0.00022 -3.13826 D30 -0.64706 -0.00108 0.00000 -0.02263 -0.02261 -0.66967 D31 1.23396 -0.01415 0.00000 0.01571 0.01541 1.24938 D32 -2.24257 -0.00157 0.00000 0.02145 0.02110 -2.22147 D33 0.03660 -0.00509 0.00000 -0.01267 -0.01265 0.02395 D34 2.84324 0.00749 0.00000 -0.00693 -0.00696 2.83628 D35 -2.65658 -0.01533 0.00000 0.00199 0.00202 -2.65456 D36 0.15007 -0.00275 0.00000 0.00773 0.00770 0.15777 D37 -1.16682 0.00531 0.00000 0.03752 0.03711 -1.12971 D38 0.07516 0.00038 0.00000 0.00302 0.00303 0.07819 D39 2.70351 0.01352 0.00000 0.03614 0.03590 2.73941 D40 2.32028 -0.00857 0.00000 0.03181 0.03149 2.35177 D41 -2.72091 -0.01349 0.00000 -0.00268 -0.00260 -2.72351 D42 -0.09257 -0.00036 0.00000 0.03043 0.03028 -0.06229 Item Value Threshold Converged? Maximum Force 0.057281 0.000450 NO RMS Force 0.013548 0.000300 NO Maximum Displacement 0.098446 0.001800 NO RMS Displacement 0.044372 0.001200 NO Predicted change in Energy=-4.477464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979594 0.121279 -0.266722 2 6 0 1.194723 -1.018536 -0.246499 3 6 0 0.225081 -1.170848 -1.291697 4 6 0 -0.220460 1.175998 1.281610 5 6 0 -1.187111 1.015617 0.235389 6 6 0 -1.954652 -0.136861 0.245535 7 1 0 2.896681 0.013710 0.275455 8 1 0 1.476657 -1.851887 0.362482 9 1 0 -1.493823 1.884027 -0.309329 10 1 0 -1.975669 -0.917674 0.976491 11 1 0 -2.878183 -0.024667 -0.284961 12 1 0 1.938087 0.923980 -0.972544 13 1 0 0.013441 -2.204916 -1.472075 14 1 0 0.014596 -0.506914 -2.103502 15 1 0 -0.002087 0.490811 2.073508 16 1 0 -0.026873 2.206878 1.496858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384056 0.000000 3 C 2.408003 1.433821 0.000000 4 C 2.889637 3.025531 3.511140 0.000000 5 C 3.328660 3.169090 3.017766 1.433428 0.000000 6 C 3.975844 3.307267 2.860674 2.409248 1.384712 7 H 1.070783 2.057822 3.316110 3.475604 4.205090 8 H 2.131250 1.069962 2.183246 3.590695 3.915915 9 H 3.895346 3.956905 3.640321 2.157277 1.070012 10 H 4.274237 3.399597 3.170501 2.749058 2.215552 11 H 4.860003 4.192591 3.457962 3.310474 2.052481 12 H 1.069690 2.202975 2.724803 3.131141 3.351770 13 H 3.275639 2.074839 1.070806 4.366700 3.837785 14 H 2.762174 2.258964 1.069644 3.787668 3.038522 15 H 3.088736 3.015447 3.759964 1.069706 2.249085 16 H 3.389078 3.864568 4.387317 1.070757 2.087237 6 7 8 9 10 6 C 0.000000 7 H 4.853762 0.000000 8 H 3.837821 2.346166 0.000000 9 H 2.145746 4.807971 4.819972 0.000000 10 H 1.069770 5.009862 3.628817 3.120101 0.000000 11 H 1.070945 5.802120 4.766817 2.357999 1.789764 12 H 4.214560 1.817964 3.114587 3.624852 4.744250 13 H 3.331730 4.035992 2.373021 4.510352 3.407202 14 H 3.087533 3.773182 3.166647 3.348281 3.690018 15 H 2.747356 3.444340 3.256152 3.137553 2.661259 16 H 3.282568 3.853437 4.474481 2.349145 3.719060 11 12 13 14 15 11 H 0.000000 12 H 4.956729 0.000000 13 H 3.811065 3.707261 0.000000 14 H 3.450772 2.650725 1.811605 0.000000 15 H 3.755000 3.637354 4.454026 4.294549 0.000000 16 H 4.035423 3.406588 5.317905 4.508767 1.810532 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 -1.733683 -0.955047 -0.262306 2 6 0 -1.502912 0.203536 0.458832 3 6 0 -1.072077 1.360269 -0.270684 4 6 0 1.077940 -1.363451 0.264933 5 6 0 1.502689 -0.202273 -0.460305 6 6 0 1.710288 0.961328 0.261057 7 1 0 -2.386397 -1.641668 0.236785 8 1 0 -1.874795 0.295255 1.457886 9 1 0 1.930695 -0.339166 -1.431385 10 1 0 1.659159 1.107859 1.319510 11 1 0 2.374178 1.641909 -0.231875 12 1 0 -1.612011 -1.097680 -1.315439 13 1 0 -1.357392 2.260942 0.233306 14 1 0 -0.894712 1.454142 -1.321336 15 1 0 0.878908 -1.436443 1.313422 16 1 0 1.388901 -2.271324 -0.210030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5939778 2.4960223 1.8526085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4546791115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.514402486 A.U. after 14 cycles Convg = 0.4775D-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 -0.008491950 -0.019195168 0.035762572 2 6 -0.010688629 0.036592971 -0.086244129 3 6 0.008047450 -0.029663978 0.052173501 4 6 -0.014104632 0.024606350 -0.049379105 5 6 0.017943448 -0.027762726 0.095218288 6 6 0.001318334 0.017558746 -0.038125524 7 1 0.002454372 0.015397502 0.009372828 8 1 -0.005968120 0.000480271 0.003624158 9 1 0.004712274 -0.003510869 -0.009136014 10 1 0.014913473 0.003246449 0.001580716 11 1 -0.002358644 -0.014138927 -0.011813965 12 1 -0.008773183 -0.004533657 -0.001497566 13 1 -0.017140487 -0.001524691 -0.003875682 14 1 0.006952651 0.007901032 0.007778374 15 1 -0.005415104 -0.007332102 -0.007495960 16 1 0.016598748 0.001878797 0.002057509 ------------------------------------------------------------------- Cartesian Forces: Max 0.095218288 RMS 0.025628106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051799237 RMS 0.012819687 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 --- 0.00453 0.01004 0.01039 0.01714 0.01745 Eigenvalues --- 0.01757 0.01991 0.02019 0.02052 0.02104 Eigenvalues --- 0.02591 0.02903 0.03026 0.03283 0.06403 Eigenvalues --- 0.07170 0.09751 0.10392 0.10686 0.10843 Eigenvalues --- 0.11675 0.12350 0.13582 0.13863 0.14964 Eigenvalues --- 0.15271 0.16729 0.21606 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.38292 0.42031 Eigenvalues --- 0.42549 0.460351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D9 D10 D15 1 0.27268 0.24903 0.24449 0.24254 0.24002 D11 D24 D30 D25 D26 1 0.23805 0.22320 0.22158 0.22107 0.21941 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03774 0.03774 0.01596 0.01745 2 R2 -0.63230 -0.63230 -0.00212 0.01004 3 R3 0.00004 0.00004 -0.01783 0.01039 4 R4 -0.00002 -0.00002 0.00619 0.01714 5 R5 -0.03916 -0.03916 -0.00037 0.00453 6 R6 0.00000 0.00000 -0.00730 0.01757 7 R7 0.63368 0.63368 0.00121 0.01991 8 R8 0.00005 0.00005 0.00795 0.02019 9 R9 -0.00002 -0.00002 -0.00008 0.02052 10 R10 -0.03925 -0.03925 -0.00599 0.02104 11 R11 -0.00002 -0.00002 -0.00991 0.02591 12 R12 0.00004 0.00004 0.00286 0.02903 13 R13 0.03720 0.03720 -0.00393 0.03026 14 R14 0.00000 0.00000 0.00141 0.03283 15 R15 -0.00001 -0.00001 -0.00127 0.06403 16 R16 0.00005 0.00005 -0.00621 0.07170 17 A1 0.07562 0.07562 -0.00267 0.09751 18 A2 -0.01312 -0.01312 0.00050 0.10392 19 A3 0.00316 0.00316 -0.00283 0.10686 20 A4 -0.01464 -0.01464 -0.00079 0.10843 21 A5 0.00190 0.00190 0.00326 0.11675 22 A6 -0.01006 -0.01006 0.00224 0.12350 23 A7 0.00741 0.00741 -0.01842 0.13582 24 A8 -0.00200 -0.00200 -0.00568 0.13863 25 A9 0.00416 0.00416 0.00168 0.14964 26 A10 -0.08525 -0.08525 -0.00161 0.15271 27 A11 0.01155 0.01155 -0.00035 0.16729 28 A12 0.00625 0.00625 0.04540 0.21606 29 A13 0.02459 0.02459 0.00284 0.37230 30 A14 -0.00524 -0.00524 0.00000 0.37230 31 A15 0.01028 0.01028 -0.00001 0.37230 32 A16 -0.08484 -0.08484 0.00000 0.37230 33 A17 -0.00624 -0.00624 0.00000 0.37230 34 A18 0.02524 0.02524 0.00000 0.37230 35 A19 0.00404 0.00404 0.00001 0.37230 36 A20 0.01433 0.01433 0.00000 0.37230 37 A21 0.00996 0.00996 0.00117 0.37230 38 A22 0.00784 0.00784 0.00548 0.37238 39 A23 0.00543 0.00543 -0.01849 0.38292 40 A24 -0.00175 -0.00175 0.00091 0.42031 41 A25 0.07433 0.07433 0.00455 0.42549 42 A26 0.00560 0.00560 -0.00070 0.46035 43 A27 -0.01423 -0.01423 0.000001000.00000 44 A28 -0.00206 -0.00206 0.000001000.00000 45 A29 -0.01370 -0.01370 0.000001000.00000 46 A30 -0.01148 -0.01148 0.000001000.00000 47 D1 0.08413 0.08413 0.000001000.00000 48 D2 0.12334 0.12334 0.000001000.00000 49 D3 0.05809 0.05809 0.000001000.00000 50 D4 0.09730 0.09730 0.000001000.00000 51 D5 -0.00882 -0.00882 0.000001000.00000 52 D6 0.03039 0.03039 0.000001000.00000 53 D7 0.00125 0.00125 0.000001000.00000 54 D8 0.04434 0.04434 0.000001000.00000 55 D9 0.09415 0.09415 0.000001000.00000 56 D10 -0.09308 -0.09308 0.000001000.00000 57 D11 -0.04999 -0.04999 0.000001000.00000 58 D12 -0.00018 -0.00018 0.000001000.00000 59 D13 -0.04372 -0.04372 0.000001000.00000 60 D14 -0.00063 -0.00063 0.000001000.00000 61 D15 0.04918 0.04918 0.000001000.00000 62 D16 0.09424 0.09424 0.000001000.00000 63 D17 0.06612 0.06612 0.000001000.00000 64 D18 -0.00709 -0.00709 0.000001000.00000 65 D19 0.05575 0.05575 0.000001000.00000 66 D20 0.02764 0.02764 0.000001000.00000 67 D21 -0.04558 -0.04558 0.000001000.00000 68 D22 -0.00130 -0.00130 0.000001000.00000 69 D23 0.04421 0.04421 0.000001000.00000 70 D24 0.09565 0.09565 0.000001000.00000 71 D25 -0.09615 -0.09615 0.000001000.00000 72 D26 -0.05064 -0.05064 0.000001000.00000 73 D27 0.00081 0.00081 0.000001000.00000 74 D28 -0.04489 -0.04489 0.000001000.00000 75 D29 0.00062 0.00062 0.000001000.00000 76 D30 0.05206 0.05206 0.000001000.00000 77 D31 -0.09354 -0.09354 0.000001000.00000 78 D32 -0.05719 -0.05719 0.000001000.00000 79 D33 0.00750 0.00750 0.000001000.00000 80 D34 0.04384 0.04384 0.000001000.00000 81 D35 -0.06577 -0.06577 0.000001000.00000 82 D36 -0.02943 -0.02943 0.000001000.00000 83 D37 -0.08307 -0.08307 0.000001000.00000 84 D38 0.01346 0.01346 0.000001000.00000 85 D39 -0.05785 -0.05785 0.000001000.00000 86 D40 -0.12209 -0.12209 0.000001000.00000 87 D41 -0.02556 -0.02556 0.000001000.00000 88 D42 -0.09687 -0.09687 0.000001000.00000 RFO step: Lambda0=2.691676153D-02 Lambda=-2.73706566D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.182 Iteration 1 RMS(Cart)= 0.03815142 RMS(Int)= 0.00584819 Iteration 2 RMS(Cart)= 0.00865239 RMS(Int)= 0.00017412 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00017389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61549 0.00344 0.00000 -0.01102 -0.01108 2.60441 R2 7.51326 -0.02938 0.00000 0.13859 0.13882 7.65208 R3 2.02349 0.00530 0.00000 0.00112 0.00112 2.02460 R4 2.02142 -0.00207 0.00000 -0.00042 -0.00042 2.02100 R5 2.70953 -0.02414 0.00000 0.00639 0.00650 2.71603 R6 2.02194 0.00012 0.00000 0.00011 0.00011 2.02205 R7 6.63509 -0.02065 0.00000 -0.25699 -0.25731 6.37778 R8 2.02353 0.00551 0.00000 0.00117 0.00117 2.02470 R9 2.02134 -0.00237 0.00000 -0.00049 -0.00049 2.02084 R10 2.70879 -0.02695 0.00000 0.00571 0.00582 2.71461 R11 2.02145 -0.00196 0.00000 -0.00041 -0.00041 2.02105 R12 2.02344 0.00522 0.00000 0.00112 0.00112 2.02455 R13 2.61673 0.00541 0.00000 -0.01042 -0.01047 2.60625 R14 2.02203 0.00045 0.00000 0.00018 0.00018 2.02221 R15 2.02157 -0.00158 0.00000 -0.00033 -0.00033 2.02124 R16 2.02379 0.00640 0.00000 0.00135 0.00135 2.02514 A1 0.90651 -0.01059 0.00000 -0.02769 -0.02742 0.87908 A2 1.97747 0.01252 0.00000 0.01251 0.01235 1.98982 A3 2.22134 -0.01162 0.00000 -0.00746 -0.00774 2.21360 A4 2.45869 -0.00104 0.00000 0.00281 0.00257 2.46126 A5 1.66628 -0.00162 0.00000 -0.00405 -0.00394 1.66234 A6 2.02942 0.00161 0.00000 0.00418 0.00418 2.03360 A7 2.04916 0.05180 0.00000 0.01682 0.01682 2.06598 A8 2.09475 -0.02046 0.00000 -0.00481 -0.00477 2.08998 A9 2.10639 -0.02778 0.00000 -0.00981 -0.00989 2.09650 A10 1.02460 -0.00774 0.00000 0.02352 0.02368 1.04828 A11 1.93803 0.01303 0.00000 0.00688 0.00720 1.94524 A12 2.24003 -0.01314 0.00000 -0.01073 -0.01098 2.22904 A13 2.40960 0.00501 0.00000 -0.00846 -0.00873 2.40087 A14 1.68744 -0.00816 0.00000 -0.00315 -0.00306 1.68439 A15 2.01825 0.00282 0.00000 -0.00202 -0.00218 2.01607 A16 1.01910 -0.00881 0.00000 0.02223 0.02238 1.04147 A17 1.65943 -0.00794 0.00000 -0.00265 -0.00260 1.65683 A18 2.44635 0.00481 0.00000 -0.00896 -0.00920 2.43715 A19 2.22222 -0.01197 0.00000 -0.00851 -0.00874 2.21348 A20 1.95666 0.01237 0.00000 0.00499 0.00531 1.96198 A21 2.01635 0.00292 0.00000 -0.00162 -0.00177 2.01458 A22 2.05056 0.05107 0.00000 0.01637 0.01626 2.06682 A23 2.06469 -0.02298 0.00000 -0.00693 -0.00699 2.05770 A24 2.11802 -0.02290 0.00000 -0.00583 -0.00575 2.11227 A25 0.92294 -0.00939 0.00000 -0.02613 -0.02588 0.89706 A26 1.72629 -0.00373 0.00000 -0.00692 -0.00681 1.71948 A27 2.46980 -0.00279 0.00000 0.00141 0.00120 2.47099 A28 2.24385 -0.01287 0.00000 -0.00701 -0.00735 2.23649 A29 1.96836 0.01152 0.00000 0.01308 0.01288 1.98125 A30 1.98012 0.00513 0.00000 0.00687 0.00687 1.98699 D1 1.12976 -0.00311 0.00000 -0.04021 -0.03987 1.08989 D2 -2.28255 0.00712 0.00000 -0.03281 -0.03250 -2.31505 D3 -2.75619 -0.01080 0.00000 -0.03927 -0.03907 -2.79526 D4 0.11468 -0.00057 0.00000 -0.03186 -0.03170 0.08298 D5 0.01874 -0.00166 0.00000 -0.00809 -0.00813 0.01061 D6 2.88961 0.00856 0.00000 -0.00069 -0.00076 2.88885 D7 3.13552 -0.00090 0.00000 -0.00247 -0.00249 3.13304 D8 0.82689 0.00861 0.00000 -0.01160 -0.01176 0.81513 D9 -1.74933 0.01035 0.00000 -0.01599 -0.01596 -1.76529 D10 1.73193 -0.01082 0.00000 0.01507 0.01502 1.74695 D11 -0.57670 -0.00130 0.00000 0.00594 0.00575 -0.57095 D12 3.13026 0.00043 0.00000 0.00154 0.00155 3.13181 D13 -0.80467 -0.00909 0.00000 0.00843 0.00855 -0.79611 D14 -3.11330 0.00043 0.00000 -0.00070 -0.00072 -3.11402 D15 0.59366 0.00216 0.00000 -0.00509 -0.00491 0.58875 D16 -1.26459 0.01386 0.00000 -0.01348 -0.01311 -1.27770 D17 2.67402 0.01373 0.00000 0.00102 0.00098 2.67500 D18 -0.00603 0.00495 0.00000 0.01539 0.01532 0.00929 D19 2.14962 0.00225 0.00000 -0.02178 -0.02137 2.12825 D20 -0.19495 0.00213 0.00000 -0.00729 -0.00728 -0.20223 D21 -2.87500 -0.00666 0.00000 0.00708 0.00706 -2.86794 D22 -3.13867 -0.00144 0.00000 -0.00145 -0.00143 -3.14010 D23 -0.84698 -0.00677 0.00000 -0.01949 -0.01935 -0.86632 D24 1.62161 -0.00840 0.00000 -0.04331 -0.04310 1.57851 D25 -1.61578 0.00772 0.00000 0.04231 0.04212 -1.57366 D26 0.67592 0.00239 0.00000 0.02427 0.02420 0.70012 D27 -3.13868 0.00076 0.00000 0.00046 0.00045 -3.13823 D28 0.85323 0.00603 0.00000 0.01842 0.01829 0.87152 D29 -3.13826 0.00070 0.00000 0.00037 0.00037 -3.13789 D30 -0.66967 -0.00093 0.00000 -0.02344 -0.02338 -0.69305 D31 1.24938 -0.01565 0.00000 0.01107 0.01077 1.26015 D32 -2.22147 -0.00348 0.00000 0.02148 0.02114 -2.20034 D33 0.02395 -0.00526 0.00000 -0.01562 -0.01556 0.00838 D34 2.83628 0.00692 0.00000 -0.00521 -0.00520 2.83108 D35 -2.65456 -0.01526 0.00000 -0.00303 -0.00300 -2.65756 D36 0.15777 -0.00309 0.00000 0.00738 0.00737 0.16514 D37 -1.12971 0.00267 0.00000 0.03812 0.03774 -1.09197 D38 0.07819 -0.00003 0.00000 0.00441 0.00444 0.08263 D39 2.73941 0.01184 0.00000 0.03934 0.03914 2.77855 D40 2.35177 -0.01049 0.00000 0.02742 0.02711 2.37888 D41 -2.72351 -0.01319 0.00000 -0.00630 -0.00620 -2.72971 D42 -0.06229 -0.00131 0.00000 0.02863 0.02850 -0.03379 Item Value Threshold Converged? Maximum Force 0.051799 0.000450 NO RMS Force 0.012820 0.000300 NO Maximum Displacement 0.104416 0.001800 NO RMS Displacement 0.044990 0.001200 NO Predicted change in Energy=-3.891240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017576 0.130024 -0.258483 2 6 0 1.210544 -0.986752 -0.228045 3 6 0 0.200466 -1.127271 -1.240817 4 6 0 -0.198056 1.133384 1.233264 5 6 0 -1.203149 0.984653 0.217770 6 6 0 -1.991942 -0.146539 0.235625 7 1 0 2.933392 0.021021 0.286714 8 1 0 1.489963 -1.827512 0.371948 9 1 0 -1.505422 1.859388 -0.319445 10 1 0 -2.008150 -0.929133 0.964543 11 1 0 -2.913586 -0.033666 -0.299431 12 1 0 1.974072 0.933405 -0.963072 13 1 0 -0.037412 -2.157022 -1.416820 14 1 0 -0.012253 -0.460681 -2.049515 15 1 0 0.022600 0.445961 2.022296 16 1 0 0.021356 2.160739 1.443469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378193 0.000000 3 C 2.418194 1.437259 0.000000 4 C 2.853255 2.935056 3.374975 0.000000 5 C 3.366047 3.148191 2.925377 1.436510 0.000000 6 C 4.049304 3.343182 2.819285 2.418990 1.379170 7 H 1.071373 2.061259 3.334788 3.455325 4.247859 8 H 2.123151 1.070021 2.180402 3.515420 3.896780 9 H 3.925038 3.935142 3.560774 2.155735 1.070107 10 H 4.338672 3.433013 3.127435 2.757286 2.206417 11 H 4.934047 4.233428 3.432126 3.329454 2.056713 12 H 1.069466 2.193227 2.732985 3.095484 3.389948 13 H 3.285621 2.083294 1.071425 4.227945 3.728398 14 H 2.770728 2.256045 1.069385 3.654066 2.940715 15 H 3.046588 2.920259 3.626927 1.069491 2.246990 16 H 3.317429 3.756970 4.248350 1.071347 2.094022 6 7 8 9 10 6 C 0.000000 7 H 4.928447 0.000000 8 H 3.868839 2.346876 0.000000 9 H 2.137416 4.842529 4.800374 0.000000 10 H 1.069597 5.077507 3.659924 3.110821 0.000000 11 H 1.071659 5.876538 4.802070 2.359445 1.794242 12 H 4.281638 1.820632 3.104723 3.657674 4.800296 13 H 3.254659 4.058519 2.375109 4.414842 3.326019 14 H 3.039690 3.790360 3.160438 3.256595 3.645215 15 H 2.757105 3.415483 3.169461 3.133110 2.670893 16 H 3.291775 3.794262 4.383048 2.351537 3.727676 11 12 13 14 15 11 H 0.000000 12 H 5.026415 0.000000 13 H 3.745607 3.715198 0.000000 14 H 3.415093 2.658820 1.810666 0.000000 15 H 3.773811 3.599759 4.313542 4.171673 0.000000 16 H 4.057955 3.333300 5.179553 4.367368 1.809836 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 -1.835769 -0.836645 -0.258594 2 6 0 -1.480429 0.292648 0.446989 3 6 0 -0.903253 1.394468 -0.273131 4 6 0 0.911361 -1.399119 0.268626 5 6 0 1.480517 -0.292162 -0.448499 6 6 0 1.811073 0.846294 0.256313 7 1 0 -2.543324 -1.462114 0.247364 8 1 0 -1.848744 0.435120 1.441469 9 1 0 1.898403 -0.483343 -1.414910 10 1 0 1.764079 1.006099 1.312860 11 1 0 2.528006 1.465981 -0.244134 12 1 0 -1.721290 -0.998413 -1.309538 13 1 0 -1.087463 2.326215 0.222717 14 1 0 -0.712137 1.461413 -1.323167 15 1 0 0.700567 -1.443922 1.316181 16 1 0 1.120902 -2.339939 -0.199068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7105534 2.5107533 1.8741620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3676268840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.518129844 A.U. after 14 cycles Convg = 0.5277D-08 -V/T = 2.0036 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 -0.010624458 -0.015045230 0.033510564 2 6 -0.015759145 0.027908611 -0.084365325 3 6 0.010772636 -0.030160637 0.048564566 4 6 -0.017638176 0.025528457 -0.046174973 5 6 0.023370726 -0.019255643 0.093645728 6 6 0.003903811 0.012977320 -0.036050487 7 1 0.002090295 0.014392049 0.008206106 8 1 -0.005962119 0.000513114 0.004429124 9 1 0.004604344 -0.003337273 -0.009628166 10 1 0.013856276 0.002716047 0.001261989 11 1 -0.001819644 -0.013285068 -0.010558275 12 1 -0.008009087 -0.003803293 -0.001266538 13 1 -0.015201901 -0.000884629 -0.003241868 14 1 0.006771030 0.007564879 0.007039101 15 1 -0.005250524 -0.007087627 -0.006902497 16 1 0.014895937 0.001258925 0.001530951 ------------------------------------------------------------------- Cartesian Forces: Max 0.093645728 RMS 0.024594181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045504420 RMS 0.012023409 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 --- 0.00455 0.01003 0.01215 0.01671 0.01715 Eigenvalues --- 0.01888 0.02006 0.02040 0.02126 0.02225 Eigenvalues --- 0.02542 0.02791 0.03069 0.03365 0.06405 Eigenvalues --- 0.07072 0.09529 0.10348 0.10823 0.10849 Eigenvalues --- 0.11667 0.12324 0.13624 0.13943 0.15057 Eigenvalues --- 0.15337 0.16831 0.21566 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.38154 0.42034 Eigenvalues --- 0.42686 0.460361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D9 D10 D15 D11 1 0.27878 0.24930 0.24783 0.24501 0.24330 D27 D7 D24 D30 D25 1 0.24150 0.21835 0.21691 0.21557 0.21474 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03688 -0.03688 -0.02332 0.01888 2 R2 -0.63459 0.63459 -0.00009 0.01003 3 R3 0.00011 -0.00011 -0.01513 0.01215 4 R4 -0.00004 0.00004 0.00509 0.01671 5 R5 -0.03907 0.03907 -0.00795 0.01715 6 R6 0.00000 0.00000 -0.00036 0.00455 7 R7 0.63154 -0.63154 -0.00288 0.02006 8 R8 0.00012 -0.00012 0.00564 0.02040 9 R9 -0.00005 0.00005 -0.00460 0.02126 10 R10 -0.03929 0.03929 0.00695 0.02225 11 R11 -0.00004 0.00004 -0.00857 0.02542 12 R12 0.00011 -0.00011 0.00230 0.02791 13 R13 0.03625 -0.03625 -0.00593 0.03069 14 R14 0.00001 -0.00001 0.00155 0.03365 15 R15 -0.00003 0.00003 -0.00128 0.06405 16 R16 0.00014 -0.00014 -0.00560 0.07072 17 A1 0.07299 -0.07299 -0.00232 0.09529 18 A2 -0.01182 0.01182 -0.00051 0.10348 19 A3 0.00456 -0.00456 -0.00260 0.10823 20 A4 -0.01301 0.01301 -0.00055 0.10849 21 A5 0.00138 -0.00138 -0.00283 0.11667 22 A6 -0.01040 0.01040 -0.00374 0.12324 23 A7 0.01079 -0.01079 -0.01694 0.13624 24 A8 -0.00291 0.00291 -0.00571 0.13943 25 A9 0.00183 -0.00183 0.00155 0.15057 26 A10 -0.08795 0.08795 -0.00162 0.15337 27 A11 0.01114 -0.01114 0.00073 0.16831 28 A12 0.00791 -0.00791 0.04067 0.21566 29 A13 0.02745 -0.02745 0.00276 0.37230 30 A14 -0.00674 0.00674 0.00000 0.37230 31 A15 0.01081 -0.01081 0.00000 0.37230 32 A16 -0.08766 0.08766 0.00001 0.37230 33 A17 -0.00788 0.00788 0.00000 0.37230 34 A18 0.02846 -0.02846 0.00002 0.37230 35 A19 0.00549 -0.00549 0.00000 0.37230 36 A20 0.01410 -0.01410 0.00068 0.37230 37 A21 0.01041 -0.01041 0.00074 0.37230 38 A22 0.01151 -0.01151 0.00473 0.37239 39 A23 0.00253 -0.00253 -0.01906 0.38154 40 A24 -0.00254 0.00254 0.00108 0.42034 41 A25 0.07204 -0.07204 0.00757 0.42686 42 A26 0.00565 -0.00565 0.00076 0.46036 43 A27 -0.01260 0.01260 0.000001000.00000 44 A28 -0.00011 0.00011 0.000001000.00000 45 A29 -0.01228 0.01228 0.000001000.00000 46 A30 -0.01241 0.01241 0.000001000.00000 47 D1 0.08128 -0.08128 0.000001000.00000 48 D2 0.12233 -0.12233 0.000001000.00000 49 D3 0.05513 -0.05513 0.000001000.00000 50 D4 0.09618 -0.09618 0.000001000.00000 51 D5 -0.00950 0.00950 0.000001000.00000 52 D6 0.03155 -0.03155 0.000001000.00000 53 D7 0.00117 -0.00117 0.000001000.00000 54 D8 0.04524 -0.04524 0.000001000.00000 55 D9 0.09403 -0.09403 0.000001000.00000 56 D10 -0.09317 0.09317 0.000001000.00000 57 D11 -0.04910 0.04910 0.000001000.00000 58 D12 -0.00031 0.00031 0.000001000.00000 59 D13 -0.04433 0.04433 0.000001000.00000 60 D14 -0.00026 0.00026 0.000001000.00000 61 D15 0.04853 -0.04853 0.000001000.00000 62 D16 0.09658 -0.09658 0.000001000.00000 63 D17 0.06915 -0.06915 0.000001000.00000 64 D18 -0.00575 0.00575 0.000001000.00000 65 D19 0.05610 -0.05610 0.000001000.00000 66 D20 0.02867 -0.02867 0.000001000.00000 67 D21 -0.04623 0.04623 0.000001000.00000 68 D22 -0.00150 0.00150 0.000001000.00000 69 D23 0.04422 -0.04422 0.000001000.00000 70 D24 0.09551 -0.09551 0.000001000.00000 71 D25 -0.09611 0.09611 0.000001000.00000 72 D26 -0.05039 0.05039 0.000001000.00000 73 D27 0.00090 -0.00090 0.000001000.00000 74 D28 -0.04505 0.04505 0.000001000.00000 75 D29 0.00067 -0.00067 0.000001000.00000 76 D30 0.05196 -0.05196 0.000001000.00000 77 D31 -0.09635 0.09635 0.000001000.00000 78 D32 -0.05854 0.05854 0.000001000.00000 79 D33 0.00642 -0.00642 0.000001000.00000 80 D34 0.04423 -0.04423 0.000001000.00000 81 D35 -0.06859 0.06859 0.000001000.00000 82 D36 -0.03078 0.03078 0.000001000.00000 83 D37 -0.08010 0.08010 0.000001000.00000 84 D38 0.01525 -0.01525 0.000001000.00000 85 D39 -0.05509 0.05509 0.000001000.00000 86 D40 -0.12021 0.12021 0.000001000.00000 87 D41 -0.02486 0.02486 0.000001000.00000 88 D42 -0.09520 0.09520 0.000001000.00000 RFO step: Lambda0=3.460052690D-02 Lambda=-2.38793987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.205 Iteration 1 RMS(Cart)= 0.03733293 RMS(Int)= 0.00607517 Iteration 2 RMS(Cart)= 0.00901018 RMS(Int)= 0.00015898 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00015867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60441 0.00699 0.00000 -0.00974 -0.00976 2.59465 R2 7.65208 -0.03129 0.00000 0.13467 0.13482 7.78689 R3 2.02460 0.00450 0.00000 0.00102 0.00102 2.02562 R4 2.02100 -0.00170 0.00000 -0.00035 -0.00035 2.02065 R5 2.71603 -0.02644 0.00000 0.00473 0.00480 2.72082 R6 2.02205 0.00052 0.00000 0.00025 0.00025 2.02230 R7 6.37778 -0.01568 0.00000 -0.25936 -0.25961 6.11816 R8 2.02470 0.00476 0.00000 0.00110 0.00110 2.02580 R9 2.02084 -0.00195 0.00000 -0.00043 -0.00043 2.02042 R10 2.71461 -0.03011 0.00000 0.00365 0.00372 2.71833 R11 2.02105 -0.00162 0.00000 -0.00036 -0.00036 2.02069 R12 2.02455 0.00456 0.00000 0.00107 0.00107 2.02562 R13 2.60625 0.00914 0.00000 -0.00896 -0.00897 2.59728 R14 2.02221 0.00080 0.00000 0.00031 0.00031 2.02252 R15 2.02124 -0.00134 0.00000 -0.00028 -0.00028 2.02096 R16 2.02514 0.00544 0.00000 0.00123 0.00123 2.02638 A1 0.87908 -0.00983 0.00000 -0.02690 -0.02665 0.85243 A2 1.98982 0.01134 0.00000 0.01216 0.01200 2.00182 A3 2.21360 -0.01069 0.00000 -0.00810 -0.00837 2.20523 A4 2.46126 -0.00178 0.00000 0.00197 0.00179 2.46305 A5 1.66234 -0.00074 0.00000 -0.00401 -0.00393 1.65842 A6 2.03360 0.00141 0.00000 0.00438 0.00437 2.03798 A7 2.06598 0.04550 0.00000 0.01548 0.01551 2.08149 A8 2.08998 -0.01732 0.00000 -0.00413 -0.00413 2.08586 A9 2.09650 -0.02501 0.00000 -0.00897 -0.00905 2.08745 A10 1.04828 -0.00682 0.00000 0.02459 0.02477 1.07305 A11 1.94524 0.01188 0.00000 0.00799 0.00829 1.95353 A12 2.22904 -0.01214 0.00000 -0.01211 -0.01236 2.21669 A13 2.40087 0.00579 0.00000 -0.00864 -0.00898 2.39189 A14 1.68439 -0.00869 0.00000 -0.00340 -0.00326 1.68112 A15 2.01607 0.00281 0.00000 -0.00238 -0.00254 2.01353 A16 1.04147 -0.00827 0.00000 0.02280 0.02297 1.06444 A17 1.65683 -0.00850 0.00000 -0.00295 -0.00286 1.65397 A18 2.43715 0.00576 0.00000 -0.00930 -0.00961 2.42754 A19 2.21348 -0.01112 0.00000 -0.00958 -0.00981 2.20367 A20 1.96198 0.01156 0.00000 0.00614 0.00645 1.96843 A21 2.01458 0.00282 0.00000 -0.00190 -0.00206 2.01251 A22 2.06682 0.04469 0.00000 0.01486 0.01475 2.08158 A23 2.05770 -0.02050 0.00000 -0.00559 -0.00563 2.05207 A24 2.11227 -0.01960 0.00000 -0.00527 -0.00523 2.10703 A25 0.89706 -0.00820 0.00000 -0.02478 -0.02456 0.87250 A26 1.71948 -0.00294 0.00000 -0.00736 -0.00729 1.71218 A27 2.47099 -0.00354 0.00000 0.00025 0.00010 2.47109 A28 2.23649 -0.01194 0.00000 -0.00806 -0.00838 2.22811 A29 1.98125 0.01005 0.00000 0.01268 0.01248 1.99373 A30 1.98699 0.00495 0.00000 0.00749 0.00748 1.99447 D1 1.08989 -0.00095 0.00000 -0.04026 -0.04001 1.04988 D2 -2.31505 0.00868 0.00000 -0.03156 -0.03133 -2.34638 D3 -2.79526 -0.00929 0.00000 -0.04012 -0.03996 -2.83522 D4 0.08298 0.00033 0.00000 -0.03142 -0.03127 0.05171 D5 0.01061 -0.00121 0.00000 -0.00900 -0.00906 0.00155 D6 2.88885 0.00841 0.00000 -0.00029 -0.00037 2.88848 D7 3.13304 -0.00092 0.00000 -0.00313 -0.00315 3.12988 D8 0.81513 0.00846 0.00000 -0.01220 -0.01239 0.80274 D9 -1.76529 0.01036 0.00000 -0.01454 -0.01452 -1.77981 D10 1.74695 -0.01071 0.00000 0.01364 0.01361 1.76056 D11 -0.57095 -0.00133 0.00000 0.00456 0.00437 -0.56658 D12 3.13181 0.00057 0.00000 0.00223 0.00224 3.13405 D13 -0.79611 -0.00904 0.00000 0.00796 0.00811 -0.78801 D14 -3.11402 0.00034 0.00000 -0.00111 -0.00113 -3.11515 D15 0.58875 0.00224 0.00000 -0.00344 -0.00326 0.58549 D16 -1.27770 0.01475 0.00000 -0.01202 -0.01170 -1.28941 D17 2.67500 0.01303 0.00000 0.00143 0.00135 2.67635 D18 0.00929 0.00502 0.00000 0.01677 0.01668 0.02597 D19 2.12825 0.00383 0.00000 -0.02153 -0.02116 2.10709 D20 -0.20223 0.00212 0.00000 -0.00808 -0.00811 -0.21034 D21 -2.86794 -0.00590 0.00000 0.00726 0.00721 -2.86073 D22 -3.14010 -0.00140 0.00000 -0.00172 -0.00169 3.14140 D23 -0.86632 -0.00592 0.00000 -0.02008 -0.01996 -0.88628 D24 1.57851 -0.00735 0.00000 -0.04428 -0.04409 1.53442 D25 -1.57366 0.00667 0.00000 0.04296 0.04279 -1.53086 D26 0.70012 0.00216 0.00000 0.02459 0.02452 0.72464 D27 -3.13823 0.00073 0.00000 0.00039 0.00039 -3.13784 D28 0.87152 0.00518 0.00000 0.01888 0.01878 0.89030 D29 -3.13789 0.00067 0.00000 0.00051 0.00051 -3.13738 D30 -0.69305 -0.00076 0.00000 -0.02369 -0.02363 -0.71668 D31 1.26015 -0.01669 0.00000 0.00901 0.00878 1.26893 D32 -2.20034 -0.00513 0.00000 0.02133 0.02105 -2.17929 D33 0.00838 -0.00528 0.00000 -0.01716 -0.01708 -0.00870 D34 2.83108 0.00628 0.00000 -0.00484 -0.00481 2.82627 D35 -2.65756 -0.01475 0.00000 -0.00447 -0.00440 -2.66196 D36 0.16514 -0.00319 0.00000 0.00784 0.00787 0.17301 D37 -1.09197 0.00027 0.00000 0.03750 0.03720 -1.05477 D38 0.08263 -0.00032 0.00000 0.00492 0.00498 0.08760 D39 2.77855 0.01005 0.00000 0.04023 0.04006 2.81860 D40 2.37888 -0.01202 0.00000 0.02468 0.02444 2.40332 D41 -2.72971 -0.01260 0.00000 -0.00790 -0.00778 -2.73749 D42 -0.03379 -0.00223 0.00000 0.02741 0.02730 -0.00649 Item Value Threshold Converged? Maximum Force 0.045504 0.000450 NO RMS Force 0.012023 0.000300 NO Maximum Displacement 0.105439 0.001800 NO RMS Displacement 0.044561 0.001200 NO Predicted change in Energy=-1.362170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054436 0.137983 -0.251953 2 6 0 1.225894 -0.956080 -0.210111 3 6 0 0.177547 -1.082774 -1.188853 4 6 0 -0.177968 1.090319 1.184602 5 6 0 -1.218761 0.955042 0.200897 6 6 0 -2.027721 -0.155786 0.227035 7 1 0 2.968991 0.028388 0.296295 8 1 0 1.501693 -1.803859 0.381863 9 1 0 -1.515727 1.835367 -0.330442 10 1 0 -2.038077 -0.939604 0.954525 11 1 0 -2.947268 -0.043384 -0.313015 12 1 0 2.008446 0.941269 -0.956210 13 1 0 -0.087764 -2.107063 -1.361024 14 1 0 -0.035008 -0.412908 -1.994583 15 1 0 0.042738 0.400032 1.970860 16 1 0 0.068549 2.113056 1.390114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373027 0.000000 3 C 2.427084 1.439798 0.000000 4 C 2.820330 2.846718 3.237593 0.000000 5 C 3.403891 3.130120 2.834391 1.438480 0.000000 6 C 4.120647 3.378991 2.779793 2.427200 1.374423 7 H 1.071913 2.064948 3.351493 3.438042 4.290111 8 H 2.116127 1.070153 2.177263 3.441208 3.878808 9 H 3.953902 3.914479 3.481321 2.154078 1.070272 10 H 4.400619 3.465568 3.086026 2.762884 2.197480 11 H 5.005363 4.273042 3.407622 3.346216 2.061236 12 H 1.069281 2.183800 2.739172 3.063608 3.428404 13 H 3.295344 2.091665 1.072008 4.087982 3.618734 14 H 2.775971 2.251499 1.069159 3.519566 2.844765 15 H 3.009401 2.827638 3.492946 1.069303 2.243253 16 H 3.246698 3.649625 4.108075 1.071913 2.100571 6 7 8 9 10 6 C 0.000000 7 H 5.000585 0.000000 8 H 3.898317 2.348918 0.000000 9 H 2.130166 4.875518 4.780812 0.000000 10 H 1.069448 5.142082 3.688476 3.102330 0.000000 11 H 1.072312 5.947985 4.834809 2.362058 1.799026 12 H 4.346751 1.823394 3.095636 3.689282 4.854168 13 H 3.176924 4.080516 2.378227 4.317862 3.244757 14 H 2.995430 3.803535 3.153361 3.164907 3.603739 15 H 2.763451 3.391938 3.083925 3.128097 2.675323 16 H 3.300719 3.735618 4.291001 2.355282 3.734480 11 12 13 14 15 11 H 0.000000 12 H 5.093363 0.000000 13 H 3.678839 3.721599 0.000000 14 H 3.383116 2.662277 1.809514 0.000000 15 H 3.788514 3.567168 4.171811 4.048661 0.000000 16 H 4.079955 3.262134 5.040099 4.224617 1.808973 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 -1.923276 -0.723013 -0.254609 2 6 0 -1.456944 0.368684 0.435273 3 6 0 -0.750086 1.401578 -0.276414 4 6 0 0.761052 -1.408424 0.273455 5 6 0 1.457268 -0.369192 -0.436829 6 6 0 1.896918 0.736479 0.251095 7 1 0 -2.674898 -1.289428 0.258457 8 1 0 -1.816225 0.559664 1.425056 9 1 0 1.859808 -0.610513 -1.398707 10 1 0 1.853637 0.909910 1.305499 11 1 0 2.655910 1.298053 -0.257253 12 1 0 -1.816619 -0.903036 -1.303216 13 1 0 -0.837320 2.353571 0.208665 14 1 0 -0.550808 1.438953 -1.326172 15 1 0 0.543773 -1.422769 1.320352 16 1 0 0.873153 -2.371077 -0.184508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8800652 2.5095497 1.8945673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3546915652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.519290807 A.U. after 14 cycles Convg = 0.4446D-08 -V/T = 2.0034 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 -0.012499910 -0.011305948 0.031196788 2 6 -0.020634768 0.019682903 -0.081786089 3 6 0.013271241 -0.032006975 0.043380289 4 6 -0.021153878 0.027862978 -0.041551139 5 6 0.028676420 -0.011072665 0.091559450 6 6 0.006365720 0.008629144 -0.034003642 7 1 0.001814167 0.013345249 0.006975893 8 1 -0.005905853 0.000634909 0.005210852 9 1 0.004488939 -0.003219106 -0.010035355 10 1 0.012698467 0.002212526 0.000960400 11 1 -0.001367649 -0.012437210 -0.009259001 12 1 -0.007232476 -0.003048063 -0.000988045 13 1 -0.012970307 -0.000422284 -0.002916956 14 1 0.006430590 0.007179473 0.006336293 15 1 -0.004925150 -0.006811437 -0.006354853 16 1 0.012944447 0.000776508 0.001275115 ------------------------------------------------------------------- Cartesian Forces: Max 0.091559450 RMS 0.023663423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039304541 RMS 0.011329709 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 --- 0.00457 0.00935 0.01009 0.01583 0.01636 Eigenvalues --- 0.01958 0.02020 0.02159 0.02272 0.02430 Eigenvalues --- 0.02641 0.02737 0.03124 0.03456 0.06400 Eigenvalues --- 0.06994 0.09360 0.10296 0.10841 0.10978 Eigenvalues --- 0.11643 0.12270 0.13694 0.14042 0.15151 Eigenvalues --- 0.15403 0.16940 0.21482 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.38092 0.42041 Eigenvalues --- 0.42985 0.460371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D9 D10 D15 D11 1 0.28418 0.25513 0.25143 0.25064 0.24727 D27 D7 D8 D13 D14 1 0.23427 0.22239 0.21823 0.21789 0.21373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03582 0.00002 -0.00008 0.00457 2 R2 -0.63783 -0.01416 -0.04255 0.00935 3 R3 0.00020 0.00003 0.01411 0.01009 4 R4 -0.00008 -0.00002 -0.01057 0.01583 5 R5 -0.03897 -0.00001 0.00173 0.01636 6 R6 0.00002 -0.00004 -0.00820 0.01958 7 R7 0.62691 -0.00262 0.00427 0.02020 8 R8 0.00021 0.00002 0.00556 0.02159 9 R9 -0.00009 -0.00002 0.00058 0.02272 10 R10 -0.03939 0.00012 0.00189 0.02430 11 R11 -0.00007 -0.00002 0.01258 0.02641 12 R12 0.00020 0.00002 -0.00446 0.02737 13 R13 0.03512 -0.00003 -0.01339 0.03124 14 R14 0.00003 -0.00004 0.00361 0.03456 15 R15 -0.00006 -0.00001 -0.00305 0.06400 16 R16 0.00025 0.00004 0.01020 0.06994 17 A1 0.07026 -0.01351 -0.00138 0.09360 18 A2 -0.01031 -0.00767 -0.00105 0.10296 19 A3 0.00567 0.00061 -0.00275 0.10841 20 A4 -0.01182 -0.00482 -0.00480 0.10978 21 A5 0.00106 0.01362 -0.00475 0.11643 22 A6 -0.01072 0.00437 -0.00998 0.12270 23 A7 0.01427 -0.00153 -0.03113 0.13694 24 A8 -0.00365 0.00313 -0.01070 0.14042 25 A9 -0.00072 -0.00237 0.00289 0.15151 26 A10 -0.09101 0.01372 -0.00349 0.15403 27 A11 0.01115 0.00731 0.00268 0.16940 28 A12 0.00935 -0.00277 0.07094 0.21482 29 A13 0.03083 0.00725 0.00563 0.37230 30 A14 -0.00875 -0.01496 0.00000 0.37230 31 A15 0.01141 -0.00384 0.00000 0.37230 32 A16 -0.09093 -0.01628 0.00000 0.37230 33 A17 -0.00997 0.01484 0.00000 0.37230 34 A18 0.03219 -0.00668 0.00000 0.37230 35 A19 0.00677 0.00318 -0.00001 0.37230 36 A20 0.01420 -0.00762 0.00046 0.37230 37 A21 0.01092 0.00466 0.00043 0.37230 38 A22 0.01533 0.00202 0.00818 0.37241 39 A23 -0.00056 0.00351 -0.03985 0.38092 40 A24 -0.00319 -0.00338 0.00257 0.42041 41 A25 0.06973 0.01386 0.02390 0.42985 42 A26 0.00584 -0.01357 0.00194 0.46037 43 A27 -0.01148 0.00448 0.000001000.00000 44 A28 0.00152 -0.00098 0.000001000.00000 45 A29 -0.01059 0.00899 0.000001000.00000 46 A30 -0.01326 -0.00422 0.000001000.00000 47 D1 0.07855 0.06531 0.000001000.00000 48 D2 0.12200 0.06158 0.000001000.00000 49 D3 0.05162 0.06851 0.000001000.00000 50 D4 0.09508 0.06478 0.000001000.00000 51 D5 -0.01039 0.05864 0.000001000.00000 52 D6 0.03307 0.05491 0.000001000.00000 53 D7 0.00102 0.22239 0.000001000.00000 54 D8 0.04636 0.21823 0.000001000.00000 55 D9 0.09442 0.25513 0.000001000.00000 56 D10 -0.09378 0.25143 0.000001000.00000 57 D11 -0.04843 0.24727 0.000001000.00000 58 D12 -0.00038 0.28418 0.000001000.00000 59 D13 -0.04527 0.21789 0.000001000.00000 60 D14 0.00008 0.21373 0.000001000.00000 61 D15 0.04813 0.25064 0.000001000.00000 62 D16 0.09985 0.07654 0.000001000.00000 63 D17 0.07300 0.07034 0.000001000.00000 64 D18 -0.00387 0.06937 0.000001000.00000 65 D19 0.05679 0.07946 0.000001000.00000 66 D20 0.02993 0.07326 0.000001000.00000 67 D21 -0.04693 0.07229 0.000001000.00000 68 D22 -0.00180 0.18481 0.000001000.00000 69 D23 0.04413 0.18462 0.000001000.00000 70 D24 0.09501 0.21213 0.000001000.00000 71 D25 -0.09580 0.20696 0.000001000.00000 72 D26 -0.04987 0.20676 0.000001000.00000 73 D27 0.00101 0.23427 0.000001000.00000 74 D28 -0.04518 0.18303 0.000001000.00000 75 D29 0.00075 0.18284 0.000001000.00000 76 D30 0.05163 0.21035 0.000001000.00000 77 D31 -0.10024 0.07107 0.000001000.00000 78 D32 -0.06028 0.07799 0.000001000.00000 79 D33 0.00479 0.06691 0.000001000.00000 80 D34 0.04474 0.07383 0.000001000.00000 81 D35 -0.07235 0.06553 0.000001000.00000 82 D36 -0.03239 0.07245 0.000001000.00000 83 D37 -0.07730 0.06629 0.000001000.00000 84 D38 0.01713 0.06026 0.000001000.00000 85 D39 -0.05181 0.07073 0.000001000.00000 86 D40 -0.11915 0.05786 0.000001000.00000 87 D41 -0.02473 0.05184 0.000001000.00000 88 D42 -0.09366 0.06230 0.000001000.00000 RFO step: Lambda0=4.575799863D-03 Lambda=-6.42896343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.045 Iteration 1 RMS(Cart)= 0.13668220 RMS(Int)= 0.17363392 Iteration 2 RMS(Cart)= 0.12563882 RMS(Int)= 0.08211917 Iteration 3 RMS(Cart)= 0.08112009 RMS(Int)= 0.01978369 Iteration 4 RMS(Cart)= 0.01446673 RMS(Int)= 0.01152082 Iteration 5 RMS(Cart)= 0.00030218 RMS(Int)= 0.01151855 Iteration 6 RMS(Cart)= 0.00000692 RMS(Int)= 0.01151855 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.01151855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59465 0.01026 0.00000 0.00114 0.02432 2.61896 R2 7.78689 -0.03295 0.00000 -0.05966 -0.07362 7.71328 R3 2.02562 0.00375 0.00000 0.00050 0.00050 2.02612 R4 2.02065 -0.00133 0.00000 -0.00020 -0.00020 2.02045 R5 2.72082 -0.02846 0.00000 -0.00307 0.01750 2.73833 R6 2.02230 0.00086 0.00000 -0.00005 -0.00005 2.02225 R7 6.11816 -0.00873 0.00000 -0.00876 -0.02809 6.09007 R8 2.02580 0.00408 0.00000 0.00050 0.00050 2.02630 R9 2.02042 -0.00156 0.00000 -0.00023 -0.00023 2.02018 R10 2.71833 -0.03325 0.00000 -0.00312 0.02126 2.73960 R11 2.02069 -0.00129 0.00000 -0.00019 -0.00019 2.02050 R12 2.02562 0.00396 0.00000 0.00047 0.00047 2.02609 R13 2.59728 0.01269 0.00000 0.00121 0.01710 2.61438 R14 2.02252 0.00109 0.00000 -0.00002 -0.00002 2.02250 R15 2.02096 -0.00109 0.00000 -0.00015 -0.00015 2.02082 R16 2.02638 0.00453 0.00000 0.00060 0.00060 2.02698 A1 0.85243 -0.00882 0.00000 -0.03625 -0.00523 0.84720 A2 2.00182 0.01007 0.00000 -0.01819 -0.03913 1.96268 A3 2.20523 -0.00966 0.00000 -0.00047 0.00884 2.21407 A4 2.46305 -0.00232 0.00000 -0.01350 -0.01877 2.44428 A5 1.65842 -0.00006 0.00000 0.03537 0.02821 1.68663 A6 2.03798 0.00122 0.00000 0.01190 0.01799 2.05597 A7 2.08149 0.03930 0.00000 0.00262 0.02346 2.10495 A8 2.08586 -0.01438 0.00000 0.00617 -0.00442 2.08144 A9 2.08745 -0.02215 0.00000 -0.00951 -0.02168 2.06577 A10 1.07305 -0.00581 0.00000 0.03405 0.05562 1.12867 A11 1.95353 0.01058 0.00000 0.02277 0.01222 1.96575 A12 2.21669 -0.01104 0.00000 -0.01009 -0.01002 2.20667 A13 2.39189 0.00662 0.00000 0.02015 0.01191 2.40380 A14 1.68112 -0.00915 0.00000 -0.04167 -0.04646 1.63466 A15 2.01353 0.00274 0.00000 -0.00960 -0.00428 2.00924 A16 1.06444 -0.00764 0.00000 -0.04616 -0.01851 1.04592 A17 1.65397 -0.00901 0.00000 0.03766 0.02970 1.68368 A18 2.42754 0.00675 0.00000 -0.01703 -0.02204 2.40550 A19 2.20367 -0.01019 0.00000 0.00616 0.01217 2.21584 A20 1.96843 0.01060 0.00000 -0.01715 -0.03570 1.93273 A21 2.01251 0.00269 0.00000 0.01309 0.01948 2.03199 A22 2.08158 0.03841 0.00000 0.01189 0.02952 2.11110 A23 2.05207 -0.01796 0.00000 0.00720 -0.00450 2.04756 A24 2.10703 -0.01647 0.00000 -0.01154 -0.02021 2.08682 A25 0.87250 -0.00670 0.00000 0.03700 0.05889 0.93139 A26 1.71218 -0.00232 0.00000 -0.03746 -0.03891 1.67327 A27 2.47109 -0.00412 0.00000 0.01081 -0.00171 2.46938 A28 2.22811 -0.01085 0.00000 -0.00519 -0.00248 2.22563 A29 1.99373 0.00846 0.00000 0.02608 0.01314 2.00686 A30 1.99447 0.00476 0.00000 -0.01022 -0.00508 1.98940 D1 1.04988 0.00102 0.00000 0.17225 0.18876 1.23864 D2 -2.34638 0.00995 0.00000 0.16771 0.17410 -2.17227 D3 -2.83522 -0.00770 0.00000 0.17818 0.19703 -2.63818 D4 0.05171 0.00123 0.00000 0.17364 0.18238 0.23409 D5 0.00155 -0.00076 0.00000 0.15355 0.15506 0.15661 D6 2.88848 0.00817 0.00000 0.14901 0.14041 3.02889 D7 3.12988 -0.00097 0.00000 0.59113 0.58505 -2.56825 D8 0.80274 0.00824 0.00000 0.58245 0.58474 1.38749 D9 -1.77981 0.01039 0.00000 0.68390 0.69314 -1.08667 D10 1.76056 -0.01063 0.00000 0.66373 0.64762 2.40818 D11 -0.56658 -0.00142 0.00000 0.65504 0.64731 0.08073 D12 3.13405 0.00073 0.00000 0.75649 0.75571 -2.39342 D13 -0.78801 -0.00895 0.00000 0.57717 0.57013 -0.21788 D14 -3.11515 0.00026 0.00000 0.56849 0.56982 -2.54533 D15 0.58549 0.00241 0.00000 0.66993 0.67822 1.26370 D16 -1.28941 0.01532 0.00000 0.20959 0.19626 -1.09314 D17 2.67635 0.01194 0.00000 0.19346 0.18192 2.85827 D18 0.02597 0.00495 0.00000 0.18759 0.18695 0.21291 D19 2.10709 0.00522 0.00000 0.21182 0.20831 2.31540 D20 -0.21034 0.00184 0.00000 0.19569 0.19397 -0.01637 D21 -2.86073 -0.00514 0.00000 0.18982 0.19900 -2.66173 D22 3.14140 -0.00134 0.00000 0.49118 0.48492 -2.65687 D23 -0.88628 -0.00504 0.00000 0.49007 0.48636 -0.39992 D24 1.53442 -0.00629 0.00000 0.56245 0.55085 2.08528 D25 -1.53086 0.00564 0.00000 0.55226 0.55716 -0.97371 D26 0.72464 0.00194 0.00000 0.55115 0.55860 1.28324 D27 -3.13784 0.00069 0.00000 0.62352 0.62309 -2.51475 D28 0.89030 0.00435 0.00000 0.48778 0.48608 1.37638 D29 -3.13738 0.00065 0.00000 0.48667 0.48752 -2.64986 D30 -0.71668 -0.00060 0.00000 0.55904 0.55201 -0.16466 D31 1.26893 -0.01744 0.00000 0.18248 0.19213 1.46106 D32 -2.17929 -0.00661 0.00000 0.20685 0.20593 -1.97336 D33 -0.00870 -0.00517 0.00000 0.17491 0.17526 0.16656 D34 2.82627 0.00566 0.00000 0.19928 0.18906 3.01533 D35 -2.66196 -0.01390 0.00000 0.16734 0.18109 -2.48087 D36 0.17301 -0.00307 0.00000 0.19170 0.19489 0.36790 D37 -1.05477 -0.00193 0.00000 0.17740 0.15324 -0.90153 D38 0.08760 -0.00052 0.00000 0.16236 0.15891 0.24652 D39 2.81860 0.00819 0.00000 0.19235 0.17507 2.99367 D40 2.40332 -0.01327 0.00000 0.14871 0.13605 2.53938 D41 -2.73749 -0.01185 0.00000 0.13367 0.14173 -2.59576 D42 -0.00649 -0.00314 0.00000 0.16366 0.15789 0.15140 Item Value Threshold Converged? Maximum Force 0.039305 0.000450 NO RMS Force 0.011330 0.000300 NO Maximum Displacement 1.004726 0.001800 NO RMS Displacement 0.292919 0.001200 NO Predicted change in Energy= 1.413086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044280 -0.002634 0.018778 2 6 0 1.152950 -1.027681 -0.256019 3 6 0 0.224630 -0.920992 -1.363545 4 6 0 -0.141752 1.282067 0.959871 5 6 0 -1.277963 0.880171 0.154126 6 6 0 -2.005068 -0.254966 0.465211 7 1 0 2.945566 -0.356194 0.479475 8 1 0 1.311433 -1.990439 0.183471 9 1 0 -1.698857 1.613619 -0.501895 10 1 0 -1.980043 -0.815222 1.375727 11 1 0 -2.905495 -0.386025 -0.102759 12 1 0 2.059343 0.970188 -0.424532 13 1 0 -0.203245 -1.865774 -1.635721 14 1 0 0.249970 -0.192189 -2.145237 15 1 0 0.327417 0.716882 1.736814 16 1 0 -0.103164 2.349189 1.056235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385895 0.000000 3 C 2.462788 1.449060 0.000000 4 C 2.704597 2.913688 3.222726 0.000000 5 C 3.440199 3.117284 2.793797 1.449731 0.000000 6 C 4.081690 3.330216 2.959644 2.465584 1.383470 7 H 1.072176 2.050687 3.334548 3.527918 4.412783 8 H 2.124984 1.070127 2.172123 3.663855 3.866037 9 H 4.110286 3.894833 3.296436 2.161311 1.070262 10 H 4.323978 3.538839 3.517866 2.819729 2.204446 11 H 4.966089 4.111714 3.416644 3.398528 2.078005 12 H 1.069174 2.200324 2.797227 2.618904 3.388298 13 H 3.355597 2.108374 1.072273 4.080414 3.449462 14 H 2.817524 2.254454 1.069036 3.459562 2.961690 15 H 2.533174 2.774237 3.507908 1.069202 2.260267 16 H 3.349464 3.834461 4.081283 1.072160 2.086137 6 7 8 9 10 6 C 0.000000 7 H 4.951689 0.000000 8 H 3.753722 2.329971 0.000000 9 H 2.126186 5.139447 4.745609 0.000000 10 H 1.069371 5.027484 3.692753 3.082823 0.000000 11 H 1.072630 5.880034 4.520902 2.369359 1.796272 12 H 4.337289 1.833551 3.113575 3.813667 4.769199 13 H 3.202372 4.082633 2.370496 3.953301 3.650958 14 H 3.450156 3.765933 3.127825 3.124010 4.214062 15 H 2.828771 3.096304 3.272728 3.149879 2.793224 16 H 3.278440 4.116613 4.647061 2.348419 3.693000 11 12 13 14 15 11 H 0.000000 12 H 5.156789 0.000000 13 H 3.441190 3.824783 0.000000 14 H 3.763808 2.754229 1.807179 0.000000 15 H 3.879710 2.781213 4.280853 3.987822 0.000000 16 H 4.083837 2.961545 5.002256 4.102772 1.820168 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 -1.884929 -0.791909 0.027436 2 6 0 -1.433377 0.458283 0.419641 3 6 0 -0.801467 1.347179 -0.534471 4 6 0 0.742638 -1.431886 -0.006737 5 6 0 1.484182 -0.254956 -0.414986 6 6 0 1.887533 0.689171 0.512333 7 1 0 -2.717132 -1.129093 0.613362 8 1 0 -1.767024 0.866420 1.350917 9 1 0 1.940911 -0.273413 -1.382726 10 1 0 1.908365 0.589089 1.576806 11 1 0 2.548069 1.444058 0.132369 12 1 0 -1.709612 -1.271460 -0.911940 13 1 0 -0.753677 2.360048 -0.185785 14 1 0 -0.788077 1.231934 -1.597192 15 1 0 0.320133 -1.623367 0.956600 16 1 0 1.050567 -2.289503 -0.571713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7560550 2.4902483 1.9074191 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5645191599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.489858803 A.U. after 16 cycles Convg = 0.8550D-08 -V/T = 2.0036 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 -0.016935964 -0.012791787 0.003624119 2 6 -0.016219012 0.034030588 -0.089387582 3 6 0.026698401 -0.049504868 0.058040119 4 6 -0.031124219 0.006572927 -0.018261321 5 6 0.029925902 -0.010043705 0.080800380 6 6 0.002047788 0.026424932 -0.040856978 7 1 0.000883509 0.015660666 0.020575544 8 1 -0.006542043 -0.000048182 0.005542948 9 1 0.003882841 -0.004418775 -0.010885819 10 1 0.018887136 -0.004258174 -0.003151661 11 1 -0.002586733 -0.007956028 -0.001705359 12 1 -0.001419802 -0.008030971 -0.010712045 13 1 -0.007681962 0.001143873 -0.004515662 14 1 -0.003196382 0.012432117 0.011749554 15 1 -0.016299358 -0.003560469 0.002466518 16 1 0.019679899 0.004347856 -0.003322756 ------------------------------------------------------------------- Cartesian Forces: Max 0.089387582 RMS 0.025112054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057092401 RMS 0.011087820 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00197 0.01017 0.01220 0.01545 0.01866 Eigenvalues --- 0.01960 0.02015 0.02142 0.02438 0.02538 Eigenvalues --- 0.02704 0.02764 0.03312 0.03405 0.06216 Eigenvalues --- 0.07507 0.09104 0.10065 0.10934 0.11061 Eigenvalues --- 0.11785 0.12211 0.13538 0.13942 0.15241 Eigenvalues --- 0.15401 0.16953 0.21577 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37241 0.38215 0.41532 Eigenvalues --- 0.43473 0.459191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D12 D9 D11 D15 1 0.40928 0.33644 0.26690 0.26509 0.26080 D10 D27 D25 D8 D14 1 0.24735 0.23232 0.21812 0.19555 0.18945 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03010 0.00476 -0.02765 0.00197 2 R2 -0.63590 0.40928 0.00276 0.01017 3 R3 0.00019 0.00011 -0.02253 0.01220 4 R4 -0.00007 -0.00101 -0.00542 0.01545 5 R5 -0.04530 -0.01200 -0.01396 0.01866 6 R6 0.00001 0.00105 -0.01026 0.01960 7 R7 0.62235 0.06857 0.00291 0.02015 8 R8 0.00020 -0.00097 0.00191 0.02142 9 R9 -0.00009 0.00133 0.01460 0.02438 10 R10 -0.03140 0.01267 0.00301 0.02538 11 R11 -0.00007 -0.00147 -0.01300 0.02704 12 R12 0.00019 0.00041 0.00479 0.02764 13 R13 0.04616 -0.01462 -0.00643 0.03312 14 R14 0.00002 0.00144 0.01008 0.03405 15 R15 -0.00006 0.00089 -0.02253 0.06216 16 R16 0.00023 -0.00086 -0.02234 0.07507 17 A1 0.07081 -0.00999 -0.00620 0.09104 18 A2 -0.01651 -0.03024 -0.00748 0.10065 19 A3 0.00829 0.00790 0.01434 0.10934 20 A4 -0.00976 -0.00434 -0.00472 0.11061 21 A5 0.00254 0.02230 0.01491 0.11785 22 A6 -0.00958 0.00968 0.00306 0.12211 23 A7 0.03874 -0.00681 -0.01746 0.13538 24 A8 -0.01631 -0.00220 -0.01107 0.13942 25 A9 -0.01203 -0.00522 -0.00163 0.15241 26 A10 -0.08026 0.07400 0.00096 0.15401 27 A11 0.00108 0.02775 0.00111 0.16953 28 A12 0.01546 -0.01686 0.04488 0.21577 29 A13 0.03063 -0.02078 0.00530 0.37230 30 A14 -0.01085 -0.03163 0.00000 0.37230 31 A15 0.01439 -0.01499 0.00000 0.37230 32 A16 -0.09611 0.01504 0.00000 0.37230 33 A17 -0.00363 0.04461 0.00000 0.37230 34 A18 0.02415 -0.02230 0.00000 0.37230 35 A19 0.00289 -0.00911 0.00040 0.37230 36 A20 0.01908 -0.02777 0.00081 0.37230 37 A21 0.01024 0.00371 -0.00469 0.37232 38 A22 -0.00308 -0.02862 0.00802 0.37241 39 A23 0.00986 0.00208 -0.05723 0.38215 40 A24 0.00373 0.00552 -0.02284 0.41532 41 A25 0.07650 0.00028 -0.00201 0.43473 42 A26 -0.00153 -0.01291 0.02677 0.45919 43 A27 -0.01196 -0.01769 0.000001000.00000 44 A28 -0.00351 -0.02161 0.000001000.00000 45 A29 -0.00540 0.04038 0.000001000.00000 46 A30 -0.01318 -0.00517 0.000001000.00000 47 D1 0.08483 0.06532 0.000001000.00000 48 D2 0.12708 0.00405 0.000001000.00000 49 D3 0.05999 0.08895 0.000001000.00000 50 D4 0.10224 0.02767 0.000001000.00000 51 D5 -0.00173 0.04773 0.000001000.00000 52 D6 0.04052 -0.01355 0.000001000.00000 53 D7 0.01931 0.17781 0.000001000.00000 54 D8 0.06558 0.19555 0.000001000.00000 55 D9 0.12135 0.26690 0.000001000.00000 56 D10 -0.06441 0.24735 0.000001000.00000 57 D11 -0.01814 0.26509 0.000001000.00000 58 D12 0.03763 0.33644 0.000001000.00000 59 D13 -0.02127 0.17170 0.000001000.00000 60 D14 0.02500 0.18945 0.000001000.00000 61 D15 0.08076 0.26080 0.000001000.00000 62 D16 0.10191 -0.05597 0.000001000.00000 63 D17 0.07811 -0.03495 0.000001000.00000 64 D18 0.00413 -0.02321 0.000001000.00000 65 D19 0.06078 0.00430 0.000001000.00000 66 D20 0.03698 0.02532 0.000001000.00000 67 D21 -0.03700 0.03707 0.000001000.00000 68 D22 0.03233 0.09043 0.000001000.00000 69 D23 0.06967 0.04531 0.000001000.00000 70 D24 0.12417 0.10462 0.000001000.00000 71 D25 -0.06138 0.21812 0.000001000.00000 72 D26 -0.02403 0.17300 0.000001000.00000 73 D27 0.03047 0.23232 0.000001000.00000 74 D28 -0.01551 0.11434 0.000001000.00000 75 D29 0.02184 0.06922 0.000001000.00000 76 D30 0.07634 0.12854 0.000001000.00000 77 D31 -0.08415 0.16549 0.000001000.00000 78 D32 -0.04364 0.08704 0.000001000.00000 79 D33 0.01457 0.07720 0.000001000.00000 80 D34 0.05509 -0.00124 0.000001000.00000 81 D35 -0.06131 0.15139 0.000001000.00000 82 D36 -0.02080 0.07295 0.000001000.00000 83 D37 -0.06410 -0.05274 0.000001000.00000 84 D38 0.02736 -0.04944 0.000001000.00000 85 D39 -0.04380 -0.00674 0.000001000.00000 86 D40 -0.10648 0.02819 0.000001000.00000 87 D41 -0.01502 0.03148 0.000001000.00000 88 D42 -0.08618 0.07418 0.000001000.00000 RFO step: Lambda0=2.864971643D-02 Lambda=-5.18604885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.06983243 RMS(Int)= 0.01544088 Iteration 2 RMS(Cart)= 0.01364580 RMS(Int)= 0.00143757 Iteration 3 RMS(Cart)= 0.00023975 RMS(Int)= 0.00141972 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00141972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61896 0.01135 0.00000 0.01344 0.01393 2.63289 R2 7.71328 -0.02678 0.00000 0.12332 0.12280 7.83607 R3 2.02612 0.00442 0.00000 0.00674 0.00674 2.03286 R4 2.02045 -0.00289 0.00000 -0.00500 -0.00500 2.01544 R5 2.73833 -0.05709 0.00000 -0.09077 -0.09037 2.64795 R6 2.02225 0.00135 0.00000 0.00235 0.00235 2.02460 R7 6.09007 -0.00167 0.00000 0.08987 0.08977 6.17984 R8 2.02630 0.00320 0.00000 0.00417 0.00417 2.03047 R9 2.02018 -0.00019 0.00000 0.00047 0.00047 2.02065 R10 2.73960 -0.02577 0.00000 -0.03247 -0.03197 2.70762 R11 2.02050 -0.00348 0.00000 -0.00618 -0.00618 2.01431 R12 2.02609 0.00474 0.00000 0.00728 0.00728 2.03337 R13 2.61438 -0.01467 0.00000 -0.02869 -0.02829 2.58609 R14 2.02250 0.00212 0.00000 0.00375 0.00375 2.02625 R15 2.02082 -0.00001 0.00000 0.00055 0.00055 2.02136 R16 2.02698 0.00405 0.00000 0.00558 0.00558 2.03256 A1 0.84720 -0.00249 0.00000 -0.00868 -0.00809 0.83910 A2 1.96268 0.00444 0.00000 -0.00306 -0.00346 1.95922 A3 2.21407 -0.00550 0.00000 -0.01579 -0.01570 2.19837 A4 2.44428 -0.00394 0.00000 -0.02060 -0.02019 2.42409 A5 1.68663 0.00056 0.00000 0.01819 0.01784 1.70447 A6 2.05597 0.00174 0.00000 0.01141 0.01136 2.06732 A7 2.10495 0.02595 0.00000 0.05993 0.06201 2.16696 A8 2.08144 -0.01060 0.00000 -0.02359 -0.02487 2.05657 A9 2.06577 -0.01319 0.00000 -0.03030 -0.03136 2.03441 A10 1.12867 -0.00088 0.00000 0.04592 0.04695 1.17562 A11 1.96575 0.01189 0.00000 0.09135 0.09368 2.05943 A12 2.20667 -0.01505 0.00000 -0.06734 -0.06693 2.13974 A13 2.40380 0.00264 0.00000 -0.01742 -0.02450 2.37930 A14 1.63466 -0.01180 0.00000 -0.06968 -0.07084 1.56382 A15 2.00924 0.00527 0.00000 -0.00488 -0.00810 2.00114 A16 1.04592 -0.00540 0.00000 -0.03856 -0.03722 1.00870 A17 1.68368 -0.00049 0.00000 0.04983 0.04901 1.73269 A18 2.40550 -0.00055 0.00000 -0.03108 -0.03065 2.37484 A19 2.21584 -0.00542 0.00000 -0.04062 -0.04032 2.17552 A20 1.93273 0.00533 0.00000 0.01480 0.01376 1.94648 A21 2.03199 0.00154 0.00000 0.01003 0.00991 2.04190 A22 2.11110 0.02505 0.00000 0.02681 0.02524 2.13633 A23 2.04756 -0.01315 0.00000 -0.01499 -0.01437 2.03320 A24 2.08682 -0.01002 0.00000 -0.01291 -0.01204 2.07478 A25 0.93139 -0.00825 0.00000 -0.00788 -0.00615 0.92524 A26 1.67327 -0.00280 0.00000 -0.03539 -0.03707 1.63621 A27 2.46938 -0.00504 0.00000 -0.03877 -0.04171 2.42767 A28 2.22563 -0.01436 0.00000 -0.07380 -0.07467 2.15096 A29 2.00686 0.01213 0.00000 0.09256 0.09580 2.10267 A30 1.98940 0.00497 0.00000 0.00713 0.00296 1.99236 D1 1.23864 -0.00067 0.00000 0.02095 0.02011 1.25875 D2 -2.17227 0.00639 0.00000 0.04180 0.04117 -2.13110 D3 -2.63818 -0.00905 0.00000 -0.00176 -0.00198 -2.64016 D4 0.23409 -0.00199 0.00000 0.01910 0.01908 0.25317 D5 0.15661 -0.00615 0.00000 -0.02382 -0.02405 0.13256 D6 3.02889 0.00092 0.00000 -0.00296 -0.00300 3.02589 D7 -2.56825 -0.00787 0.00000 0.10067 0.10083 -2.46742 D8 1.38749 0.00454 0.00000 0.16435 0.16508 1.55256 D9 -1.08667 0.00760 0.00000 0.29207 0.29045 -0.79622 D10 2.40818 -0.01792 0.00000 0.09408 0.09446 2.50264 D11 0.08073 -0.00551 0.00000 0.15776 0.15871 0.23944 D12 -2.39342 -0.00245 0.00000 0.28548 0.28408 -2.10934 D13 -0.21788 -0.01505 0.00000 0.06247 0.06293 -0.15495 D14 -2.54533 -0.00265 0.00000 0.12615 0.12718 -2.41815 D15 1.26370 0.00042 0.00000 0.25387 0.25255 1.51625 D16 -1.09314 0.00554 0.00000 -0.00413 -0.00185 -1.09500 D17 2.85827 0.00576 0.00000 0.03298 0.03061 2.88888 D18 0.21291 -0.00162 0.00000 -0.01570 -0.01644 0.19648 D19 2.31540 -0.00177 0.00000 -0.02565 -0.02341 2.29199 D20 -0.01637 -0.00155 0.00000 0.01146 0.00905 -0.00732 D21 -2.66173 -0.00894 0.00000 -0.03722 -0.03800 -2.69973 D22 -2.65687 -0.01201 0.00000 0.01350 0.01532 -2.64154 D23 -0.39992 -0.01643 0.00000 -0.05532 -0.05462 -0.45454 D24 2.08528 -0.01488 0.00000 0.01389 0.01438 2.09965 D25 -0.97371 0.00430 0.00000 0.20758 0.20730 -0.76641 D26 1.28324 -0.00012 0.00000 0.13876 0.13736 1.42060 D27 -2.51475 0.00143 0.00000 0.20797 0.20635 -2.30840 D28 1.37638 -0.00159 0.00000 0.06568 0.06755 1.44392 D29 -2.64986 -0.00601 0.00000 -0.00315 -0.00240 -2.65225 D30 -0.16466 -0.00446 0.00000 0.06606 0.06660 -0.09806 D31 1.46106 -0.00785 0.00000 0.08553 0.08546 1.54653 D32 -1.97336 -0.00267 0.00000 0.07898 0.07866 -1.89469 D33 0.16656 -0.00643 0.00000 0.01449 0.01434 0.18090 D34 3.01533 -0.00124 0.00000 0.00793 0.00754 3.02287 D35 -2.48087 -0.01065 0.00000 0.04443 0.04451 -2.43636 D36 0.36790 -0.00547 0.00000 0.03787 0.03771 0.40561 D37 -0.90153 -0.01110 0.00000 -0.07857 -0.07949 -0.98103 D38 0.24652 -0.00894 0.00000 -0.06281 -0.06371 0.18281 D39 2.99367 0.00144 0.00000 0.02368 0.02397 3.01764 D40 2.53938 -0.01607 0.00000 -0.07173 -0.07236 2.46701 D41 -2.59576 -0.01391 0.00000 -0.05598 -0.05658 -2.65233 D42 0.15140 -0.00353 0.00000 0.03052 0.03110 0.18250 Item Value Threshold Converged? Maximum Force 0.057092 0.000450 NO RMS Force 0.011088 0.000300 NO Maximum Displacement 0.242916 0.001800 NO RMS Displacement 0.078800 0.001200 NO Predicted change in Energy=-8.199962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098448 -0.050579 0.019780 2 6 0 1.167319 -1.030791 -0.316932 3 6 0 0.242400 -0.911236 -1.362731 4 6 0 -0.198540 1.336745 0.971058 5 6 0 -1.277801 0.855164 0.160978 6 6 0 -2.015517 -0.246050 0.501409 7 1 0 2.986838 -0.466928 0.460954 8 1 0 1.302664 -2.011252 0.093209 9 1 0 -1.671707 1.537780 -0.566058 10 1 0 -1.951480 -0.722156 1.457125 11 1 0 -2.888625 -0.514571 -0.066447 12 1 0 2.147170 0.933517 -0.388464 13 1 0 -0.264569 -1.799629 -1.691733 14 1 0 0.295965 -0.131879 -2.092867 15 1 0 0.220218 0.810365 1.797961 16 1 0 -0.192782 2.411501 1.022757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.469207 1.401237 0.000000 4 C 2.847060 3.021542 3.270232 0.000000 5 C 3.498480 3.124714 2.784397 1.432813 0.000000 6 C 4.146671 3.378749 3.002612 2.455039 1.368499 7 H 1.075741 2.057595 3.324933 3.695954 4.474937 8 H 2.117287 1.071371 2.110439 3.772707 3.857425 9 H 4.132814 3.836625 3.208765 2.138542 1.072244 10 H 4.349585 3.601311 3.577771 2.747387 2.149832 11 H 5.009353 4.096328 3.411892 3.426418 2.126652 12 H 1.066527 2.196299 2.824971 2.741030 3.469647 13 H 3.401809 2.128731 1.074478 4.114810 3.392212 14 H 2.778279 2.172844 1.069283 3.433515 2.920755 15 H 2.725967 2.959667 3.599219 1.065929 2.219410 16 H 3.509634 3.936244 4.113455 1.076014 2.083774 6 7 8 9 10 6 C 0.000000 7 H 5.007393 0.000000 8 H 3.780593 2.314436 0.000000 9 H 2.107069 5.174520 4.677300 0.000000 10 H 1.069659 5.044253 3.756526 3.046121 0.000000 11 H 1.075584 5.899278 4.453363 2.437753 1.800723 12 H 4.417150 1.840597 3.101106 3.870465 4.790238 13 H 3.207694 4.120899 2.384748 3.792819 3.731210 14 H 3.476529 3.724924 3.053590 2.998440 4.242862 15 H 2.792055 3.327649 3.469782 3.114017 2.679750 16 H 3.264467 4.325616 4.760373 2.339859 3.619599 11 12 13 14 15 11 H 0.000000 12 H 5.249750 0.000000 13 H 3.343441 3.871057 0.000000 14 H 3.794000 2.732585 1.804577 0.000000 15 H 3.859582 2.916978 4.384638 4.004011 0.000000 16 H 4.125025 3.106663 5.010711 4.051514 1.826239 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 -1.927359 -0.823886 0.071627 2 6 0 -1.467749 0.453054 0.386867 3 6 0 -0.848805 1.314692 -0.528531 4 6 0 0.850670 -1.436580 -0.042007 5 6 0 1.482183 -0.203424 -0.407344 6 6 0 1.898442 0.710808 0.522009 7 1 0 -2.759102 -1.120695 0.685896 8 1 0 -1.794988 0.888917 1.309241 9 1 0 1.872403 -0.142829 -1.404221 10 1 0 1.932784 0.506163 1.571348 11 1 0 2.469443 1.571727 0.222580 12 1 0 -1.766954 -1.337601 -0.849159 13 1 0 -0.746647 2.349416 -0.257585 14 1 0 -0.838567 1.126042 -1.580991 15 1 0 0.511979 -1.676393 0.939820 16 1 0 1.195355 -2.252733 -0.652656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7722756 2.4094507 1.8583313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9660435961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.498178011 A.U. after 15 cycles Convg = 0.2576D-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 -0.021777133 -0.015822538 -0.002175856 2 6 -0.000290180 0.017511012 -0.054160324 3 6 0.013015988 -0.029266163 0.025867832 4 6 -0.024416471 0.002992765 -0.014292352 5 6 0.014064701 0.009397738 0.058731910 6 6 0.004802913 0.006367464 -0.027171272 7 1 -0.001416117 0.015704898 0.019081924 8 1 -0.004397615 0.000173972 0.008311812 9 1 0.004710050 -0.005339496 -0.010753627 10 1 0.014222649 -0.006999070 -0.002651687 11 1 0.001606317 0.000197063 -0.001792718 12 1 -0.001237928 -0.003991407 -0.009114130 13 1 -0.002032919 0.001079829 0.001382273 14 1 -0.007074774 0.010844812 0.008708487 15 1 -0.009783349 -0.003911139 0.003742276 16 1 0.020003866 0.001060260 -0.003714548 ------------------------------------------------------------------- Cartesian Forces: Max 0.058731910 RMS 0.016478737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027104102 RMS 0.007079119 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 --- -0.00097 0.01023 0.01164 0.01549 0.01911 Eigenvalues --- 0.02006 0.02068 0.02215 0.02630 0.02664 Eigenvalues --- 0.02932 0.03008 0.03533 0.03714 0.05816 Eigenvalues --- 0.07504 0.08222 0.09787 0.10803 0.10922 Eigenvalues --- 0.11872 0.12193 0.13625 0.13824 0.15242 Eigenvalues --- 0.15561 0.17011 0.21570 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37274 0.38384 0.41573 Eigenvalues --- 0.43505 0.458881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D9 R2 D15 D12 D25 1 0.27878 0.27474 0.27139 0.26888 0.25937 D7 D13 D10 D26 D8 1 0.23615 0.22876 0.22625 0.22126 0.21981 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03046 0.00461 -0.02136 -0.00097 2 R2 -0.62863 0.27474 -0.01134 0.01023 3 R3 0.00048 -0.00412 -0.02427 0.01164 4 R4 -0.00029 0.00206 -0.00778 0.01549 5 R5 -0.04685 -0.01952 0.01467 0.01911 6 R6 0.00012 0.00664 -0.00420 0.02006 7 R7 0.62371 -0.03795 -0.00349 0.02068 8 R8 0.00038 -0.00643 -0.00616 0.02215 9 R9 -0.00006 0.00648 -0.00622 0.02630 10 R10 -0.03249 0.00138 0.00212 0.02664 11 R11 -0.00034 0.00595 -0.01345 0.02932 12 R12 0.00051 -0.00298 0.00097 0.03008 13 R13 0.04667 -0.00657 0.00747 0.03533 14 R14 0.00019 0.00515 0.00337 0.03714 15 R15 -0.00003 0.00576 -0.01319 0.05816 16 R16 0.00047 -0.00761 -0.01578 0.07504 17 A1 0.07157 0.00005 -0.00687 0.08222 18 A2 -0.01590 -0.01234 -0.00948 0.09787 19 A3 0.00568 0.00796 -0.00225 0.10803 20 A4 -0.01050 -0.02760 0.00959 0.10922 21 A5 0.00420 0.01755 0.00915 0.11872 22 A6 -0.00934 0.00618 -0.00415 0.12193 23 A7 0.04364 -0.01188 -0.01160 0.13625 24 A8 -0.01834 -0.01384 -0.00617 0.13824 25 A9 -0.01594 0.01725 -0.00101 0.15242 26 A10 -0.08207 0.05524 -0.00420 0.15561 27 A11 -0.00114 0.02820 -0.00001 0.17011 28 A12 0.01297 0.00531 0.02479 0.21570 29 A13 0.03504 -0.02744 0.00415 0.37227 30 A14 -0.01349 -0.08125 0.00000 0.37230 31 A15 0.01719 -0.00100 0.00000 0.37230 32 A16 -0.10071 0.01834 0.00000 0.37230 33 A17 -0.00572 0.04395 0.00000 0.37230 34 A18 0.02380 -0.06320 0.00001 0.37230 35 A19 0.00376 -0.00394 0.00017 0.37230 36 A20 0.02005 0.00995 0.00031 0.37231 37 A21 0.01076 -0.00626 -0.00093 0.37232 38 A22 -0.00170 -0.01959 -0.00249 0.37274 39 A23 0.00857 0.00607 -0.02786 0.38384 40 A24 0.00363 0.00515 -0.01094 0.41573 41 A25 0.08326 -0.01630 0.00291 0.43505 42 A26 -0.00219 -0.03453 0.01037 0.45888 43 A27 -0.02224 -0.02748 0.000001000.00000 44 A28 -0.00567 -0.01788 0.000001000.00000 45 A29 0.00332 0.02578 0.000001000.00000 46 A30 -0.01446 0.01683 0.000001000.00000 47 D1 0.08521 0.09447 0.000001000.00000 48 D2 0.12763 0.05588 0.000001000.00000 49 D3 0.05917 0.06687 0.000001000.00000 50 D4 0.10159 0.02828 0.000001000.00000 51 D5 -0.00296 0.07308 0.000001000.00000 52 D6 0.03946 0.03449 0.000001000.00000 53 D7 0.02198 0.23615 0.000001000.00000 54 D8 0.07262 0.21981 0.000001000.00000 55 D9 0.13199 0.27878 0.000001000.00000 56 D10 -0.06158 0.22625 0.000001000.00000 57 D11 -0.01094 0.20990 0.000001000.00000 58 D12 0.04843 0.26888 0.000001000.00000 59 D13 -0.01998 0.22876 0.000001000.00000 60 D14 0.03066 0.21241 0.000001000.00000 61 D15 0.09002 0.27139 0.000001000.00000 62 D16 0.09377 -0.02360 0.000001000.00000 63 D17 0.08181 -0.00885 0.000001000.00000 64 D18 0.00330 -0.09223 0.000001000.00000 65 D19 0.05229 0.01852 0.000001000.00000 66 D20 0.04033 0.03327 0.000001000.00000 67 D21 -0.03818 -0.05010 0.000001000.00000 68 D22 0.03327 0.16204 0.000001000.00000 69 D23 0.06633 0.12394 0.000001000.00000 70 D24 0.12361 0.08518 0.000001000.00000 71 D25 -0.05151 0.25937 0.000001000.00000 72 D26 -0.01845 0.22126 0.000001000.00000 73 D27 0.03882 0.18250 0.000001000.00000 74 D28 -0.01387 0.13096 0.000001000.00000 75 D29 0.01919 0.09286 0.000001000.00000 76 D30 0.07647 0.05410 0.000001000.00000 77 D31 -0.08196 0.19256 0.000001000.00000 78 D32 -0.04180 0.16229 0.000001000.00000 79 D33 0.01357 0.11046 0.000001000.00000 80 D34 0.05373 0.08019 0.000001000.00000 81 D35 -0.06027 0.11231 0.000001000.00000 82 D36 -0.02011 0.08204 0.000001000.00000 83 D37 -0.06655 -0.02648 0.000001000.00000 84 D38 0.02259 -0.07986 0.000001000.00000 85 D39 -0.04746 0.02270 0.000001000.00000 86 D40 -0.10841 0.00447 0.000001000.00000 87 D41 -0.01926 -0.04891 0.000001000.00000 88 D42 -0.08931 0.05365 0.000001000.00000 RFO step: Lambda0=2.088011271D-02 Lambda=-3.74364492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.09649289 RMS(Int)= 0.01640768 Iteration 2 RMS(Cart)= 0.01617203 RMS(Int)= 0.00210376 Iteration 3 RMS(Cart)= 0.00032439 RMS(Int)= 0.00208499 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00208499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00497 0.00000 0.00812 0.00941 2.64230 R2 7.83607 -0.02585 0.00000 -0.09567 -0.09684 7.73924 R3 2.03286 0.00058 0.00000 -0.00229 -0.00229 2.03057 R4 2.01544 -0.00025 0.00000 0.00137 0.00137 2.01681 R5 2.64795 -0.02710 0.00000 -0.06615 -0.06599 2.58197 R6 2.02460 0.00247 0.00000 0.00970 0.00970 2.03430 R7 6.17984 -0.00308 0.00000 -0.03258 -0.03283 6.14701 R8 2.03047 -0.00036 0.00000 -0.00595 -0.00595 2.02452 R9 2.02065 0.00160 0.00000 0.00823 0.00823 2.02888 R10 2.70762 -0.01525 0.00000 -0.03189 -0.03093 2.67669 R11 2.01431 0.00099 0.00000 0.00713 0.00713 2.02145 R12 2.03337 0.00099 0.00000 -0.00076 -0.00076 2.03261 R13 2.58609 -0.00230 0.00000 -0.00797 -0.00636 2.57973 R14 2.02625 0.00216 0.00000 0.00778 0.00778 2.03403 R15 2.02136 0.00160 0.00000 0.00782 0.00782 2.02918 R16 2.03256 -0.00041 0.00000 -0.00695 -0.00695 2.02561 A1 0.83910 -0.00096 0.00000 0.01249 0.01648 0.85558 A2 1.95922 0.00305 0.00000 0.01703 0.01803 1.97725 A3 2.19837 -0.00326 0.00000 -0.01130 -0.01148 2.18689 A4 2.42409 -0.00321 0.00000 -0.05206 -0.05248 2.37160 A5 1.70447 0.00021 0.00000 0.01436 0.01222 1.71669 A6 2.06732 0.00112 0.00000 0.00514 0.00389 2.07121 A7 2.16696 0.01363 0.00000 0.03484 0.03710 2.20406 A8 2.05657 -0.00770 0.00000 -0.03342 -0.03589 2.02068 A9 2.03441 -0.00426 0.00000 0.01205 0.01037 2.04478 A10 1.17562 -0.00164 0.00000 0.02105 0.02204 1.19766 A11 2.05943 0.00695 0.00000 0.08421 0.08384 2.14327 A12 2.13974 -0.00848 0.00000 -0.02318 -0.02710 2.11264 A13 2.37930 0.00154 0.00000 -0.02303 -0.02831 2.35099 A14 1.56382 -0.00960 0.00000 -0.13420 -0.13691 1.42692 A15 2.00114 0.00427 0.00000 0.00607 -0.00370 1.99744 A16 1.00870 -0.00426 0.00000 -0.03631 -0.03244 0.97626 A17 1.73269 0.00057 0.00000 0.05337 0.05201 1.78471 A18 2.37484 -0.00246 0.00000 -0.08732 -0.08628 2.28857 A19 2.17552 -0.00330 0.00000 -0.03169 -0.03133 2.14419 A20 1.94648 0.00463 0.00000 0.06105 0.06109 2.00757 A21 2.04190 0.00094 0.00000 -0.00123 -0.00260 2.03930 A22 2.13633 0.01459 0.00000 0.02473 0.02323 2.15956 A23 2.03320 -0.00674 0.00000 0.00102 0.00052 2.03371 A24 2.07478 -0.00590 0.00000 -0.00668 -0.00721 2.06757 A25 0.92524 -0.00413 0.00000 -0.01392 -0.01104 0.91420 A26 1.63621 -0.00343 0.00000 -0.06478 -0.06861 1.56760 A27 2.42767 -0.00419 0.00000 -0.05677 -0.05825 2.36942 A28 2.15096 -0.00911 0.00000 -0.05870 -0.06147 2.08949 A29 2.10267 0.00670 0.00000 0.07316 0.07329 2.17595 A30 1.99236 0.00441 0.00000 0.02506 0.01745 2.00981 D1 1.25875 -0.00161 0.00000 0.05515 0.05402 1.31277 D2 -2.13110 0.00567 0.00000 0.12129 0.11932 -2.01178 D3 -2.64016 -0.00840 0.00000 -0.03652 -0.03675 -2.67692 D4 0.25317 -0.00113 0.00000 0.02962 0.02854 0.28171 D5 0.13256 -0.00518 0.00000 -0.00155 -0.00178 0.13078 D6 3.02589 0.00210 0.00000 0.06460 0.06352 3.08941 D7 -2.46742 -0.00586 0.00000 0.18280 0.18255 -2.28487 D8 1.55256 0.00116 0.00000 0.19544 0.19552 1.74809 D9 -0.79622 0.00344 0.00000 0.32524 0.32257 -0.47366 D10 2.50264 -0.01443 0.00000 0.06767 0.06892 2.57156 D11 0.23944 -0.00740 0.00000 0.08031 0.08190 0.32134 D12 -2.10934 -0.00512 0.00000 0.21011 0.20894 -1.90040 D13 -0.15495 -0.01033 0.00000 0.14226 0.14320 -0.01175 D14 -2.41815 -0.00331 0.00000 0.15491 0.15618 -2.26197 D15 1.51625 -0.00103 0.00000 0.28470 0.28322 1.79947 D16 -1.09500 0.00626 0.00000 0.05257 0.05213 -1.04286 D17 2.88888 0.00565 0.00000 0.07869 0.07780 2.96669 D18 0.19648 -0.00264 0.00000 -0.09615 -0.09689 0.09959 D19 2.29199 -0.00045 0.00000 -0.00685 -0.00806 2.28393 D20 -0.00732 -0.00106 0.00000 0.01927 0.01761 0.01029 D21 -2.69973 -0.00935 0.00000 -0.15557 -0.15708 -2.85681 D22 -2.64154 -0.00617 0.00000 0.11454 0.11669 -2.52485 D23 -0.45454 -0.00949 0.00000 0.05019 0.05114 -0.40340 D24 2.09965 -0.01063 0.00000 -0.00151 0.00024 2.09990 D25 -0.76641 0.00217 0.00000 0.25965 0.25801 -0.50840 D26 1.42060 -0.00115 0.00000 0.19531 0.19245 1.61305 D27 -2.30840 -0.00229 0.00000 0.14361 0.14155 -2.16684 D28 1.44392 -0.00212 0.00000 0.07740 0.07954 1.52347 D29 -2.65225 -0.00544 0.00000 0.01306 0.01399 -2.63826 D30 -0.09806 -0.00658 0.00000 -0.03864 -0.03691 -0.13497 D31 1.54653 -0.00532 0.00000 0.11935 0.12077 1.66729 D32 -1.89469 0.00074 0.00000 0.18954 0.19085 -1.70385 D33 0.18090 -0.00519 0.00000 0.04750 0.04757 0.22848 D34 3.02287 0.00087 0.00000 0.11770 0.11765 3.14052 D35 -2.43636 -0.01037 0.00000 -0.01271 -0.01370 -2.45005 D36 0.40561 -0.00431 0.00000 0.05749 0.05638 0.46199 D37 -0.98103 -0.00583 0.00000 -0.03567 -0.03741 -1.01844 D38 0.18281 -0.00565 0.00000 -0.09076 -0.09114 0.09167 D39 3.01764 0.00323 0.00000 0.07313 0.07386 3.09150 D40 2.46701 -0.01200 0.00000 -0.10890 -0.11015 2.35686 D41 -2.65233 -0.01182 0.00000 -0.16398 -0.16389 -2.81622 D42 0.18250 -0.00294 0.00000 -0.00009 0.00111 0.18362 Item Value Threshold Converged? Maximum Force 0.027104 0.000450 NO RMS Force 0.007079 0.000300 NO Maximum Displacement 0.322770 0.001800 NO RMS Displacement 0.105963 0.001200 NO Predicted change in Energy=-7.814188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066143 -0.092391 0.077238 2 6 0 1.128089 -1.027316 -0.371165 3 6 0 0.248137 -0.858922 -1.402742 4 6 0 -0.206679 1.372423 0.920046 5 6 0 -1.251779 0.799816 0.154406 6 6 0 -1.996181 -0.267751 0.566420 7 1 0 2.920207 -0.540950 0.550505 8 1 0 1.225235 -2.019605 0.034780 9 1 0 -1.597102 1.370570 -0.690312 10 1 0 -1.856614 -0.664460 1.554439 11 1 0 -2.818157 -0.685374 0.019679 12 1 0 2.138541 0.918186 -0.258200 13 1 0 -0.338562 -1.661508 -1.801970 14 1 0 0.282297 0.017310 -2.022212 15 1 0 0.212137 0.893592 1.780036 16 1 0 -0.155713 2.446380 0.889052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398247 0.000000 3 C 2.466385 1.366317 0.000000 4 C 2.832265 3.034399 3.252860 0.000000 5 C 3.436655 3.046048 2.725044 1.416446 0.000000 6 C 4.095427 3.349189 3.043689 2.453067 1.365133 7 H 1.074529 2.073093 3.325092 3.684423 4.400002 8 H 2.103112 1.076506 2.090065 3.786809 3.754869 9 H 4.018551 3.643951 2.980452 2.127565 1.076363 10 H 4.230533 3.570444 3.634929 2.696967 2.114242 11 H 4.920501 3.980269 3.384606 3.444562 2.162748 12 H 1.067252 2.195166 2.835792 2.663578 3.417386 13 H 3.431640 2.144870 1.071328 4.078174 3.274063 14 H 2.757142 2.128982 1.073636 3.276020 2.775494 15 H 2.703521 3.025974 3.633548 1.069704 2.189638 16 H 3.470021 3.911887 4.042330 1.075612 2.110033 6 7 8 9 10 6 C 0.000000 7 H 4.923998 0.000000 8 H 3.705287 2.307667 0.000000 9 H 2.103030 5.059606 4.470417 0.000000 10 H 1.073796 4.882741 3.693721 3.040987 0.000000 11 H 1.071905 5.764673 4.257865 2.494387 1.811212 12 H 4.379768 1.842304 3.090401 3.787664 4.663871 13 H 3.209289 4.172453 2.438717 3.466007 3.816290 14 H 3.460309 3.726808 3.044564 2.671593 4.222817 15 H 2.774571 3.302015 3.543869 3.098946 2.599644 16 H 3.295135 4.301167 4.752033 2.393608 3.607371 11 12 13 14 15 11 H 0.000000 12 H 5.217037 0.000000 13 H 3.227946 3.895393 0.000000 14 H 3.778346 2.714583 1.803442 0.000000 15 H 3.843783 2.804646 4.434250 3.902548 0.000000 16 H 4.201463 2.985828 4.914242 3.816764 1.827652 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 -1.892338 -0.827137 0.153012 2 6 0 -1.444207 0.480799 0.361768 3 6 0 -0.860403 1.293634 -0.568444 4 6 0 0.860421 -1.431396 -0.127902 5 6 0 1.435127 -0.164463 -0.394192 6 6 0 1.892172 0.679778 0.576352 7 1 0 -2.686750 -1.115053 0.816809 8 1 0 -1.733936 0.931495 1.295468 9 1 0 1.704892 0.035610 -1.416814 10 1 0 1.902150 0.357625 1.600635 11 1 0 2.368967 1.621598 0.390286 12 1 0 -1.733170 -1.399451 -0.733638 13 1 0 -0.679089 2.335451 -0.396734 14 1 0 -0.782943 0.992653 -1.596113 15 1 0 0.556107 -1.736340 0.851215 16 1 0 1.139143 -2.210881 -0.814676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7516642 2.4611568 1.9101597 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4963733509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.505126406 A.U. after 15 cycles Convg = 0.3241D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025062379 -0.004859081 -0.007090857 2 6 0.014870090 -0.000593201 -0.027541765 3 6 -0.000386640 -0.008140875 0.004954905 4 6 -0.008236145 -0.005203310 0.000846839 5 6 -0.005983487 0.014394903 0.033501244 6 6 0.019326858 0.001331023 -0.012971546 7 1 -0.003037346 0.012936774 0.018860750 8 1 -0.004379707 0.001126802 0.004154181 9 1 0.003576551 -0.005383284 -0.005362499 10 1 0.006785163 -0.005949775 -0.003384460 11 1 -0.000457959 0.005063364 -0.003941263 12 1 0.001756550 -0.004256036 -0.011070748 13 1 0.001575662 -0.003674202 0.003453688 14 1 -0.005507854 0.004490175 0.007082467 15 1 -0.010929855 -0.000038617 0.004544779 16 1 0.016090499 -0.001244659 -0.006035714 ------------------------------------------------------------------- Cartesian Forces: Max 0.033501244 RMS 0.010469896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020810364 RMS 0.004766054 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 --- -0.00245 0.01062 0.01294 0.01717 0.01910 Eigenvalues --- 0.01980 0.02221 0.02481 0.02609 0.02808 Eigenvalues --- 0.03066 0.03103 0.03807 0.04084 0.05391 Eigenvalues --- 0.07188 0.07702 0.09542 0.10721 0.10888 Eigenvalues --- 0.11847 0.12348 0.13683 0.13849 0.15535 Eigenvalues --- 0.15777 0.17027 0.21841 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37276 0.38396 0.41346 Eigenvalues --- 0.43589 0.457381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D9 D25 D8 D7 1 0.33874 0.28382 0.27796 0.26166 0.25417 D31 D15 D14 D26 D13 1 0.23202 0.22792 0.20577 0.20091 0.19828 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02929 0.00817 -0.01862 -0.00245 2 R2 -0.63025 0.33874 -0.00867 0.01062 3 R3 0.00033 -0.00355 -0.02013 0.01294 4 R4 -0.00020 0.00137 -0.01056 0.01717 5 R5 -0.04839 -0.02089 0.00799 0.01910 6 R6 0.00047 0.00510 -0.00248 0.01980 7 R7 0.61923 0.00877 0.00361 0.02221 8 R8 0.00010 -0.00479 -0.00683 0.02481 9 R9 0.00026 0.00384 -0.00652 0.02609 10 R10 -0.03072 0.00165 -0.00595 0.02808 11 R11 -0.00002 0.00394 -0.00369 0.03066 12 R12 0.00041 -0.00454 -0.00825 0.03103 13 R13 0.05007 -0.01813 -0.00709 0.03807 14 R14 0.00046 0.00398 0.00262 0.04084 15 R15 0.00027 0.00439 -0.00771 0.05391 16 R16 0.00014 -0.00647 0.00692 0.07188 17 A1 0.07411 0.03226 -0.00981 0.07702 18 A2 -0.01025 -0.00624 -0.00744 0.09542 19 A3 0.00341 -0.00364 0.00052 0.10721 20 A4 -0.01535 -0.06198 -0.00613 0.10888 21 A5 0.00493 0.03273 -0.00801 0.11847 22 A6 -0.01042 0.00569 -0.00395 0.12348 23 A7 0.04898 -0.02858 -0.00334 0.13683 24 A8 -0.02163 -0.00014 -0.00131 0.13849 25 A9 -0.02043 0.02239 -0.00247 0.15535 26 A10 -0.08002 0.05181 -0.00165 0.15777 27 A11 -0.00722 0.03479 -0.00871 0.17027 28 A12 0.00582 -0.02302 0.00060 0.21841 29 A13 0.03701 -0.02707 0.00080 0.37229 30 A14 -0.01344 -0.08853 0.00000 0.37230 31 A15 0.01999 0.00269 0.00000 0.37230 32 A16 -0.10301 0.04750 0.00000 0.37230 33 A17 -0.00722 0.07705 0.00000 0.37230 34 A18 0.02687 -0.10661 0.00007 0.37230 35 A19 0.00447 -0.01526 -0.00008 0.37231 36 A20 0.01451 0.01474 -0.00058 0.37232 37 A21 0.01167 -0.00913 -0.00022 0.37233 38 A22 -0.00712 -0.03594 0.00035 0.37276 39 A23 0.00803 0.01835 -0.01146 0.38396 40 A24 0.00731 0.01023 -0.00307 0.41346 41 A25 0.08833 -0.02898 -0.00314 0.43589 42 A26 -0.00570 -0.02807 0.00936 0.45738 43 A27 -0.03215 -0.02949 0.000001000.00000 44 A28 -0.00364 -0.03798 0.000001000.00000 45 A29 0.01257 0.02534 0.000001000.00000 46 A30 -0.01606 0.02266 0.000001000.00000 47 D1 0.08474 0.10998 0.000001000.00000 48 D2 0.12772 0.07063 0.000001000.00000 49 D3 0.05793 0.02568 0.000001000.00000 50 D4 0.10092 -0.01367 0.000001000.00000 51 D5 -0.00271 0.01254 0.000001000.00000 52 D6 0.04028 -0.02681 0.000001000.00000 53 D7 0.02045 0.25417 0.000001000.00000 54 D8 0.07527 0.26166 0.000001000.00000 55 D9 0.13382 0.28382 0.000001000.00000 56 D10 -0.06379 0.16384 0.000001000.00000 57 D11 -0.00896 0.17133 0.000001000.00000 58 D12 0.04958 0.19349 0.000001000.00000 59 D13 -0.01988 0.19828 0.000001000.00000 60 D14 0.03494 0.20577 0.000001000.00000 61 D15 0.09349 0.22792 0.000001000.00000 62 D16 0.08844 -0.03777 0.000001000.00000 63 D17 0.08568 -0.03327 0.000001000.00000 64 D18 -0.00125 -0.09872 0.000001000.00000 65 D19 0.04492 0.00424 0.000001000.00000 66 D20 0.04216 0.00874 0.000001000.00000 67 D21 -0.04478 -0.05671 0.000001000.00000 68 D22 0.04113 0.18292 0.000001000.00000 69 D23 0.06785 0.10586 0.000001000.00000 70 D24 0.12033 0.05843 0.000001000.00000 71 D25 -0.04039 0.27796 0.000001000.00000 72 D26 -0.01367 0.20091 0.000001000.00000 73 D27 0.03881 0.15348 0.000001000.00000 74 D28 -0.01319 0.18145 0.000001000.00000 75 D29 0.01354 0.10440 0.000001000.00000 76 D30 0.06601 0.05697 0.000001000.00000 77 D31 -0.07741 0.23202 0.000001000.00000 78 D32 -0.03474 0.19667 0.000001000.00000 79 D33 0.01260 0.07595 0.000001000.00000 80 D34 0.05527 0.04060 0.000001000.00000 81 D35 -0.06303 0.10049 0.000001000.00000 82 D36 -0.02036 0.06515 0.000001000.00000 83 D37 -0.06938 -0.03742 0.000001000.00000 84 D38 0.01561 -0.06909 0.000001000.00000 85 D39 -0.04916 0.02153 0.000001000.00000 86 D40 -0.11286 -0.00227 0.000001000.00000 87 D41 -0.02787 -0.03394 0.000001000.00000 88 D42 -0.09264 0.05668 0.000001000.00000 RFO step: Lambda0=1.743836590D-02 Lambda=-2.60561948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.11067367 RMS(Int)= 0.01108826 Iteration 2 RMS(Cart)= 0.01325272 RMS(Int)= 0.00238326 Iteration 3 RMS(Cart)= 0.00012914 RMS(Int)= 0.00237940 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00237940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64230 0.00318 0.00000 0.00916 0.00898 2.65128 R2 7.73924 -0.02081 0.00000 -0.02727 -0.02843 7.71081 R3 2.03057 0.00049 0.00000 -0.00125 -0.00125 2.02932 R4 2.01681 -0.00043 0.00000 0.00003 0.00003 2.01684 R5 2.58197 -0.01123 0.00000 -0.03513 -0.03618 2.54579 R6 2.03430 0.00013 0.00000 0.00311 0.00311 2.03741 R7 6.14701 0.00181 0.00000 0.05696 0.05851 6.20552 R8 2.02452 0.00060 0.00000 -0.00180 -0.00180 2.02272 R9 2.02888 -0.00060 0.00000 0.00096 0.00096 2.02984 R10 2.67669 -0.00567 0.00000 -0.01257 -0.01291 2.66378 R11 2.02145 -0.00061 0.00000 0.00148 0.00148 2.02293 R12 2.03261 -0.00031 0.00000 -0.00394 -0.00394 2.02867 R13 2.57973 -0.00742 0.00000 -0.02621 -0.02491 2.55482 R14 2.03403 0.00021 0.00000 0.00245 0.00245 2.03648 R15 2.02918 -0.00003 0.00000 0.00278 0.00278 2.03196 R16 2.02561 0.00039 0.00000 -0.00331 -0.00331 2.02230 A1 0.85558 0.00386 0.00000 0.06571 0.07142 0.92700 A2 1.97725 -0.00083 0.00000 0.01882 0.02911 2.00637 A3 2.18689 -0.00059 0.00000 -0.01974 -0.02525 2.16163 A4 2.37160 -0.00432 0.00000 -0.09751 -0.10257 2.26903 A5 1.71669 0.00016 0.00000 0.03615 0.03663 1.75332 A6 2.07121 0.00150 0.00000 -0.00018 -0.00428 2.06694 A7 2.20406 0.00049 0.00000 -0.01730 -0.01576 2.18830 A8 2.02068 0.00004 0.00000 0.00347 0.00172 2.02240 A9 2.04478 0.00031 0.00000 0.02288 0.02169 2.06647 A10 1.19766 -0.00333 0.00000 0.00663 0.00547 1.20313 A11 2.14327 0.00454 0.00000 0.06342 0.06293 2.20620 A12 2.11264 -0.00631 0.00000 -0.04288 -0.04493 2.06772 A13 2.35099 0.00164 0.00000 -0.00787 -0.01033 2.34066 A14 1.42692 -0.00495 0.00000 -0.11091 -0.11102 1.31590 A15 1.99744 0.00273 0.00000 0.00578 0.00241 1.99985 A16 0.97626 -0.00040 0.00000 0.01135 0.01646 0.99272 A17 1.78471 0.00372 0.00000 0.09555 0.09763 1.88233 A18 2.28857 -0.00628 0.00000 -0.13644 -0.13721 2.15136 A19 2.14419 -0.00067 0.00000 -0.03584 -0.03904 2.10515 A20 2.00757 0.00044 0.00000 0.04789 0.05315 2.06072 A21 2.03930 0.00111 0.00000 -0.00510 -0.00629 2.03301 A22 2.15956 0.00176 0.00000 -0.02236 -0.02410 2.13546 A23 2.03371 0.00039 0.00000 0.02640 0.02659 2.06031 A24 2.06757 -0.00112 0.00000 0.00838 0.00832 2.07589 A25 0.91420 -0.00307 0.00000 -0.02202 -0.02284 0.89136 A26 1.56760 -0.00197 0.00000 -0.03871 -0.04016 1.52744 A27 2.36942 -0.00122 0.00000 -0.04489 -0.04293 2.32649 A28 2.08949 -0.00561 0.00000 -0.05947 -0.06080 2.02869 A29 2.17595 0.00424 0.00000 0.05295 0.05300 2.22896 A30 2.00981 0.00185 0.00000 0.01842 0.01527 2.02509 D1 1.31277 -0.00189 0.00000 0.07376 0.06989 1.38266 D2 -2.01178 0.00373 0.00000 0.13636 0.13275 -1.87903 D3 -2.67692 -0.00776 0.00000 -0.08402 -0.08559 -2.76250 D4 0.28171 -0.00214 0.00000 -0.02143 -0.02272 0.25899 D5 0.13078 -0.00721 0.00000 -0.08687 -0.08671 0.04407 D6 3.08941 -0.00160 0.00000 -0.02428 -0.02385 3.06556 D7 -2.28487 -0.00459 0.00000 0.19776 0.19471 -2.09017 D8 1.74809 -0.00057 0.00000 0.22934 0.22584 1.97393 D9 -0.47366 -0.00010 0.00000 0.28410 0.27921 -0.19444 D10 2.57156 -0.01206 0.00000 -0.01240 -0.00822 2.56334 D11 0.32134 -0.00804 0.00000 0.01918 0.02291 0.34425 D12 -1.90040 -0.00757 0.00000 0.07393 0.07628 -1.82412 D13 -0.01175 -0.00769 0.00000 0.09722 0.09854 0.08680 D14 -2.26197 -0.00367 0.00000 0.12879 0.12967 -2.13230 D15 1.79947 -0.00320 0.00000 0.18355 0.18305 1.98252 D16 -1.04286 0.00378 0.00000 0.03958 0.03818 -1.00468 D17 2.96669 0.00338 0.00000 0.04346 0.04299 3.00967 D18 0.09959 -0.00131 0.00000 -0.07585 -0.07596 0.02363 D19 2.28393 -0.00188 0.00000 -0.02191 -0.02416 2.25977 D20 0.01029 -0.00227 0.00000 -0.01803 -0.01935 -0.00906 D21 -2.85681 -0.00697 0.00000 -0.13735 -0.13830 -2.99511 D22 -2.52485 -0.00394 0.00000 0.14290 0.14369 -2.38116 D23 -0.40340 -0.00715 0.00000 0.03437 0.03614 -0.36725 D24 2.09990 -0.00804 0.00000 -0.01833 -0.01513 2.08477 D25 -0.50840 -0.00052 0.00000 0.23788 0.23602 -0.27238 D26 1.61305 -0.00372 0.00000 0.12935 0.12847 1.74152 D27 -2.16684 -0.00461 0.00000 0.07666 0.07720 -2.08964 D28 1.52347 -0.00114 0.00000 0.12906 0.12842 1.65188 D29 -2.63826 -0.00435 0.00000 0.02053 0.02087 -2.61740 D30 -0.13497 -0.00524 0.00000 -0.03216 -0.03040 -0.16538 D31 1.66729 -0.00088 0.00000 0.16152 0.16178 1.82907 D32 -1.70385 0.00415 0.00000 0.22591 0.22689 -1.47695 D33 0.22848 -0.00636 0.00000 -0.00977 -0.00939 0.21908 D34 3.14052 -0.00133 0.00000 0.05463 0.05573 -3.08694 D35 -2.45005 -0.00875 0.00000 -0.02658 -0.02798 -2.47804 D36 0.46199 -0.00372 0.00000 0.03781 0.03714 0.49913 D37 -1.01844 -0.00144 0.00000 -0.02518 -0.02477 -1.04321 D38 0.09167 -0.00136 0.00000 -0.04244 -0.04229 0.04938 D39 3.09150 0.00305 0.00000 0.06432 0.06579 -3.12589 D40 2.35686 -0.00676 0.00000 -0.09284 -0.09264 2.26423 D41 -2.81622 -0.00668 0.00000 -0.11009 -0.11015 -2.92637 D42 0.18362 -0.00227 0.00000 -0.00333 -0.00207 0.18154 Item Value Threshold Converged? Maximum Force 0.020810 0.000450 NO RMS Force 0.004766 0.000300 NO Maximum Displacement 0.398378 0.001800 NO RMS Displacement 0.120923 0.001200 NO Predicted change in Energy=-3.320277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020432 -0.125161 0.108354 2 6 0 1.118418 -1.045377 -0.446604 3 6 0 0.319848 -0.812747 -1.506342 4 6 0 -0.229618 1.367675 0.886841 5 6 0 -1.264400 0.741829 0.162579 6 6 0 -2.016673 -0.251309 0.687493 7 1 0 2.814562 -0.560710 0.685284 8 1 0 1.159688 -2.045211 -0.045303 9 1 0 -1.555989 1.174095 -0.780540 10 1 0 -1.814598 -0.510291 1.711355 11 1 0 -2.809474 -0.792124 0.213978 12 1 0 2.135188 0.877754 -0.238133 13 1 0 -0.289434 -1.532468 -2.012783 14 1 0 0.379279 0.143392 -1.992197 15 1 0 0.126762 0.945357 1.803678 16 1 0 -0.093992 2.425295 0.762340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402999 0.000000 3 C 2.443768 1.347173 0.000000 4 C 2.810218 3.068892 3.283820 0.000000 5 C 3.397754 3.040236 2.777021 1.409614 0.000000 6 C 4.080384 3.427173 3.253837 2.419589 1.351951 7 H 1.073868 2.095943 3.330217 3.609200 4.313671 8 H 2.109759 1.078153 2.087806 3.800902 3.699596 9 H 3.907555 3.491422 2.827206 2.139367 1.077660 10 H 4.174373 3.680447 3.873101 2.592053 2.066212 11 H 4.876882 3.991095 3.571075 3.431199 2.177821 12 H 1.067268 2.185341 2.785966 2.664188 3.425820 13 H 3.437327 2.161532 1.070376 4.101490 3.294721 14 H 2.679145 2.085271 1.074146 3.187237 2.775404 15 H 2.757919 3.163887 3.752925 1.070490 2.161009 16 H 3.376879 3.870019 3.975311 1.073525 2.136264 6 7 8 9 10 6 C 0.000000 7 H 4.841133 0.000000 8 H 3.720799 2.340109 0.000000 9 H 2.097409 4.925434 4.275443 0.000000 10 H 1.075268 4.741781 3.779974 3.018870 0.000000 11 H 1.070154 5.648492 4.170336 2.535016 1.819711 12 H 4.401081 1.839409 3.087476 3.742567 4.618223 13 H 3.451986 4.225952 2.496766 3.232347 4.152128 14 H 3.616228 3.687176 3.031406 2.505139 4.353928 15 H 2.696700 3.277700 3.664583 3.092273 2.428232 16 H 3.296439 4.169154 4.712687 2.466457 3.532532 11 12 13 14 15 11 H 0.000000 12 H 5.238566 0.000000 13 H 3.443424 3.851927 0.000000 14 H 3.988802 2.588290 1.804469 0.000000 15 H 3.763969 2.864846 4.569268 3.887876 0.000000 16 H 4.245742 2.892244 4.837704 3.608121 1.823001 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 -1.809182 -0.897806 0.229514 2 6 0 -1.468327 0.453064 0.394956 3 6 0 -1.017465 1.268570 -0.577951 4 6 0 0.920529 -1.362103 -0.250515 5 6 0 1.419015 -0.053392 -0.411140 6 6 0 1.946012 0.651116 0.615366 7 1 0 -2.473312 -1.292179 0.975567 8 1 0 -1.692478 0.880204 1.359177 9 1 0 1.516298 0.332408 -1.412662 10 1 0 2.008986 0.140461 1.559541 11 1 0 2.334477 1.648041 0.593827 12 1 0 -1.706205 -1.428564 -0.690678 13 1 0 -0.859918 2.324384 -0.499593 14 1 0 -0.923997 0.875464 -1.573200 15 1 0 0.760079 -1.768248 0.726854 16 1 0 1.092574 -2.068665 -1.040214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7598578 2.3953806 1.9106710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4794951683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.510618759 A.U. after 16 cycles Convg = 0.2499D-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 -0.027029890 0.008987536 -0.000146648 2 6 0.012684129 -0.011491572 -0.018723114 3 6 -0.000613032 0.002721003 -0.004154221 4 6 0.013372798 -0.007961482 0.008888539 5 6 -0.017160249 0.009715978 0.012007824 6 6 0.020871194 -0.000989807 -0.000493869 7 1 -0.004858879 0.010907915 0.015119041 8 1 -0.003502883 0.001712306 0.001951837 9 1 0.004101031 -0.004093829 -0.001810086 10 1 -0.000228484 -0.008089725 -0.001670976 11 1 -0.001552178 0.006540672 -0.005998890 12 1 0.004478760 -0.004017552 -0.010797307 13 1 0.001859060 -0.006108341 0.005586379 14 1 -0.004959430 0.001707622 0.001589685 15 1 -0.009420177 0.002641708 0.004825449 16 1 0.011958231 -0.002182433 -0.006173642 ------------------------------------------------------------------- Cartesian Forces: Max 0.027029890 RMS 0.009022248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019117716 RMS 0.005234340 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 --- -0.01228 0.00817 0.01154 0.01805 0.01961 Eigenvalues --- 0.02219 0.02434 0.02568 0.02665 0.02994 Eigenvalues --- 0.03100 0.03354 0.03998 0.04592 0.05378 Eigenvalues --- 0.06797 0.07754 0.09417 0.10445 0.10770 Eigenvalues --- 0.11777 0.12337 0.13323 0.14000 0.15718 Eigenvalues --- 0.15908 0.16787 0.21926 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37233 0.37277 0.38639 0.41042 Eigenvalues --- 0.43702 0.455201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D32 D7 D9 D8 D31 1 0.31304 0.30803 0.28403 0.27969 0.27900 D25 D22 D13 D2 A18 1 0.24250 0.23633 0.18699 0.17993 -0.17797 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02771 0.03046 0.00782 -0.01228 2 R2 -0.62688 -0.02904 -0.03098 0.00817 3 R3 0.00024 -0.00236 -0.00334 0.01154 4 R4 -0.00017 0.00166 0.00803 0.01805 5 R5 -0.04686 -0.02867 0.00062 0.01961 6 R6 0.00051 0.00007 0.00284 0.02219 7 R7 0.61611 0.02147 0.00014 0.02434 8 R8 0.00002 -0.00260 -0.00498 0.02568 9 R9 0.00026 0.00467 -0.00680 0.02665 10 R10 -0.02708 0.03546 -0.00665 0.02994 11 R11 0.00003 0.00279 0.00185 0.03100 12 R12 0.00022 -0.00303 -0.00395 0.03354 13 R13 0.04933 -0.01713 -0.00681 0.03998 14 R14 0.00048 -0.00128 -0.00472 0.04592 15 R15 0.00033 0.00428 0.00163 0.05378 16 R16 0.00001 -0.00330 0.00515 0.06797 17 A1 0.08338 0.14282 -0.00130 0.07754 18 A2 -0.00143 0.00974 -0.00807 0.09417 19 A3 -0.00373 -0.02158 -0.00269 0.10445 20 A4 -0.02811 -0.14381 -0.00034 0.10770 21 A5 0.01032 0.06507 -0.00504 0.11777 22 A6 -0.01293 -0.00795 0.00260 0.12337 23 A7 0.05120 -0.04192 -0.00136 0.13323 24 A8 -0.02222 0.01623 0.00573 0.14000 25 A9 -0.02435 0.02981 -0.00835 0.15718 26 A10 -0.07973 -0.06306 -0.00189 0.15908 27 A11 -0.01201 0.04398 0.02529 0.16787 28 A12 -0.00006 -0.02728 -0.00301 0.21926 29 A13 0.04149 0.01037 -0.00032 0.37229 30 A14 -0.01552 -0.07624 0.00000 0.37230 31 A15 0.02289 0.00291 0.00000 0.37230 32 A16 -0.10158 0.07932 0.00020 0.37230 33 A17 -0.01403 0.14161 0.00047 0.37230 34 A18 0.03327 -0.17797 0.00087 0.37230 35 A19 0.01081 -0.03080 -0.00059 0.37231 36 A20 0.00413 0.02736 0.00100 0.37233 37 A21 0.01361 -0.01272 0.00001 0.37233 38 A22 -0.01734 -0.03683 0.00021 0.37277 39 A23 0.01014 0.02201 0.00319 0.38639 40 A24 0.01324 0.01934 -0.01063 0.41042 41 A25 0.09034 -0.09324 -0.00451 0.43702 42 A26 -0.00375 -0.00575 0.00804 0.45520 43 A27 -0.04047 -0.00812 0.000001000.00000 44 A28 -0.00423 -0.02749 0.000001000.00000 45 A29 0.02021 0.02645 0.000001000.00000 46 A30 -0.01759 0.00457 0.000001000.00000 47 D1 0.08698 0.13649 0.000001000.00000 48 D2 0.13072 0.17993 0.000001000.00000 49 D3 0.05876 -0.03888 0.000001000.00000 50 D4 0.10251 0.00457 0.000001000.00000 51 D5 -0.00446 -0.10635 0.000001000.00000 52 D6 0.03928 -0.06291 0.000001000.00000 53 D7 0.01389 0.30803 0.000001000.00000 54 D8 0.07629 0.27969 0.000001000.00000 55 D9 0.13058 0.28403 0.000001000.00000 56 D10 -0.07015 0.07884 0.000001000.00000 57 D11 -0.00775 0.05050 0.000001000.00000 58 D12 0.04654 0.05484 0.000001000.00000 59 D13 -0.02366 0.18699 0.000001000.00000 60 D14 0.03874 0.15865 0.000001000.00000 61 D15 0.09303 0.16298 0.000001000.00000 62 D16 0.08817 0.06287 0.000001000.00000 63 D17 0.08877 0.08515 0.000001000.00000 64 D18 -0.00217 -0.07552 0.000001000.00000 65 D19 0.04311 0.01944 0.000001000.00000 66 D20 0.04372 0.04172 0.000001000.00000 67 D21 -0.04722 -0.11895 0.000001000.00000 68 D22 0.05393 0.23633 0.000001000.00000 69 D23 0.07008 0.12262 0.000001000.00000 70 D24 0.11749 0.06979 0.000001000.00000 71 D25 -0.02917 0.24250 0.000001000.00000 72 D26 -0.01302 0.12879 0.000001000.00000 73 D27 0.03440 0.07596 0.000001000.00000 74 D28 -0.00846 0.17595 0.000001000.00000 75 D29 0.00769 0.06223 0.000001000.00000 76 D30 0.05511 0.00941 0.000001000.00000 77 D31 -0.07527 0.27900 0.000001000.00000 78 D32 -0.03117 0.31304 0.000001000.00000 79 D33 0.00765 0.02750 0.000001000.00000 80 D34 0.05174 0.06154 0.000001000.00000 81 D35 -0.06681 0.07055 0.000001000.00000 82 D36 -0.02271 0.10459 0.000001000.00000 83 D37 -0.07668 0.03015 0.000001000.00000 84 D38 0.01017 -0.03788 0.000001000.00000 85 D39 -0.05096 0.09455 0.000001000.00000 86 D40 -0.12084 -0.00435 0.000001000.00000 87 D41 -0.03398 -0.07239 0.000001000.00000 88 D42 -0.09511 0.06005 0.000001000.00000 RFO step: Lambda0=3.804939179D-03 Lambda=-3.32649971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.07171947 RMS(Int)= 0.00907311 Iteration 2 RMS(Cart)= 0.01367509 RMS(Int)= 0.00055328 Iteration 3 RMS(Cart)= 0.00002945 RMS(Int)= 0.00055303 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65128 0.00780 0.00000 0.00234 0.00248 2.65377 R2 7.71081 -0.01912 0.00000 -0.28535 -0.28601 7.42480 R3 2.02932 0.00011 0.00000 0.00204 0.00204 2.03136 R4 2.01684 0.00021 0.00000 -0.00071 -0.00071 2.01613 R5 2.54579 -0.00748 0.00000 0.00155 0.00152 2.54730 R6 2.03741 -0.00100 0.00000 -0.00328 -0.00328 2.03414 R7 6.20552 0.00204 0.00000 0.02412 0.02459 6.23011 R8 2.02272 0.00041 0.00000 0.00291 0.00291 2.02563 R9 2.02984 0.00053 0.00000 -0.00194 -0.00194 2.02790 R10 2.66378 0.00886 0.00000 0.00166 0.00182 2.66561 R11 2.02293 -0.00005 0.00000 -0.00214 -0.00214 2.02080 R12 2.02867 0.00008 0.00000 0.00186 0.00186 2.03053 R13 2.55482 -0.00275 0.00000 0.00297 0.00344 2.55826 R14 2.03648 -0.00117 0.00000 -0.00286 -0.00286 2.03362 R15 2.03196 0.00031 0.00000 -0.00190 -0.00190 2.03006 R16 2.02230 0.00050 0.00000 0.00367 0.00367 2.02597 A1 0.92700 0.00814 0.00000 0.01338 0.01329 0.94029 A2 2.00637 -0.00406 0.00000 0.01016 0.01081 2.01718 A3 2.16163 0.00185 0.00000 -0.00340 -0.00386 2.15777 A4 2.26903 -0.00838 0.00000 -0.00842 -0.00780 2.26123 A5 1.75332 0.00260 0.00000 -0.00405 -0.00480 1.74852 A6 2.06694 0.00162 0.00000 -0.00450 -0.00469 2.06225 A7 2.18830 -0.00422 0.00000 0.00882 0.00807 2.19637 A8 2.02240 0.00304 0.00000 0.00377 0.00312 2.02552 A9 2.06647 0.00169 0.00000 -0.00578 -0.00632 2.06015 A10 1.20313 -0.01156 0.00000 -0.04563 -0.04602 1.15711 A11 2.20620 0.00521 0.00000 0.00564 0.00641 2.21261 A12 2.06772 -0.00518 0.00000 -0.00332 -0.00323 2.06449 A13 2.34066 0.00670 0.00000 0.02838 0.02753 2.36820 A14 1.31590 0.00016 0.00000 0.01878 0.01951 1.33541 A15 1.99985 0.00048 0.00000 -0.00179 -0.00260 1.99725 A16 0.99272 0.00287 0.00000 -0.02967 -0.02855 0.96417 A17 1.88233 0.00760 0.00000 -0.00890 -0.00948 1.87285 A18 2.15136 -0.01044 0.00000 0.00893 0.00902 2.16038 A19 2.10515 0.00153 0.00000 -0.00094 -0.00163 2.10352 A20 2.06072 -0.00251 0.00000 0.00688 0.00683 2.06755 A21 2.03301 0.00092 0.00000 0.00524 0.00538 2.03839 A22 2.13546 0.00010 0.00000 0.01870 0.01828 2.15374 A23 2.06031 0.00043 0.00000 -0.00427 -0.00511 2.05519 A24 2.07589 0.00021 0.00000 -0.00483 -0.00559 2.07030 A25 0.89136 -0.01017 0.00000 0.00517 0.00363 0.89499 A26 1.52744 0.00183 0.00000 0.00866 0.00935 1.53679 A27 2.32649 0.00501 0.00000 0.00443 0.00466 2.33114 A28 2.02869 -0.00295 0.00000 0.00357 0.00350 2.03219 A29 2.22896 0.00541 0.00000 0.00888 0.00913 2.23809 A30 2.02509 -0.00236 0.00000 -0.01294 -0.01322 2.01186 D1 1.38266 0.00164 0.00000 -0.04522 -0.04673 1.33593 D2 -1.87903 0.00693 0.00000 0.02199 0.02076 -1.85827 D3 -2.76250 -0.00585 0.00000 -0.06081 -0.06148 -2.82398 D4 0.25899 -0.00056 0.00000 0.00640 0.00602 0.26501 D5 0.04407 -0.00765 0.00000 -0.05381 -0.05441 -0.01034 D6 3.06556 -0.00236 0.00000 0.01340 0.01308 3.07864 D7 -2.09017 -0.00201 0.00000 -0.10353 -0.10294 -2.19310 D8 1.97393 -0.00261 0.00000 -0.09620 -0.09592 1.87801 D9 -0.19444 -0.00406 0.00000 -0.08908 -0.08929 -0.28374 D10 2.56334 -0.00836 0.00000 -0.13517 -0.13447 2.42887 D11 0.34425 -0.00896 0.00000 -0.12783 -0.12745 0.21679 D12 -1.82412 -0.01041 0.00000 -0.12071 -0.12083 -1.94495 D13 0.08680 -0.00408 0.00000 -0.10868 -0.10800 -0.02120 D14 -2.13230 -0.00468 0.00000 -0.10134 -0.10098 -2.23327 D15 1.98252 -0.00613 0.00000 -0.09422 -0.09435 1.88817 D16 -1.00468 0.00681 0.00000 0.05885 0.05785 -0.94683 D17 3.00967 0.00523 0.00000 0.05196 0.05161 3.06128 D18 0.02363 0.00105 0.00000 0.04781 0.04703 0.07066 D19 2.25977 0.00132 0.00000 -0.01053 -0.01146 2.24831 D20 -0.00906 -0.00026 0.00000 -0.01742 -0.01770 -0.02677 D21 -2.99511 -0.00444 0.00000 -0.02157 -0.02228 -3.01739 D22 -2.38116 -0.00090 0.00000 -0.07213 -0.07176 -2.45291 D23 -0.36725 -0.00327 0.00000 -0.06957 -0.06896 -0.43621 D24 2.08477 -0.00442 0.00000 -0.06134 -0.06119 2.02358 D25 -0.27238 -0.00313 0.00000 -0.10158 -0.10197 -0.37435 D26 1.74152 -0.00550 0.00000 -0.09902 -0.09917 1.64235 D27 -2.08964 -0.00665 0.00000 -0.09079 -0.09139 -2.18104 D28 1.65188 -0.00177 0.00000 -0.08420 -0.08367 1.56821 D29 -2.61740 -0.00414 0.00000 -0.08164 -0.08087 -2.69827 D30 -0.16538 -0.00529 0.00000 -0.07341 -0.07310 -0.23847 D31 1.82907 0.00468 0.00000 -0.09748 -0.09808 1.73099 D32 -1.47695 0.00991 0.00000 -0.03005 -0.03047 -1.50742 D33 0.21908 -0.00604 0.00000 -0.06950 -0.07012 0.14897 D34 -3.08694 -0.00081 0.00000 -0.00207 -0.00250 -3.08944 D35 -2.47804 -0.00611 0.00000 -0.09871 -0.09878 -2.57682 D36 0.49913 -0.00088 0.00000 -0.03128 -0.03117 0.46796 D37 -1.04321 0.00556 0.00000 0.02418 0.02406 -1.01915 D38 0.04938 0.00204 0.00000 0.03901 0.03854 0.08792 D39 -3.12589 0.00584 0.00000 0.02030 0.02055 -3.10534 D40 2.26423 0.00027 0.00000 -0.04391 -0.04418 2.22005 D41 -2.92637 -0.00325 0.00000 -0.02907 -0.02970 -2.95606 D42 0.18154 0.00054 0.00000 -0.04778 -0.04768 0.13386 Item Value Threshold Converged? Maximum Force 0.019118 0.000450 NO RMS Force 0.005234 0.000300 NO Maximum Displacement 0.215196 0.001800 NO RMS Displacement 0.080961 0.001200 NO Predicted change in Energy=-1.584388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939537 -0.067940 0.111498 2 6 0 1.082597 -1.035909 -0.436939 3 6 0 0.259158 -0.856030 -1.488903 4 6 0 -0.165073 1.355067 0.919455 5 6 0 -1.208486 0.769877 0.172078 6 6 0 -1.951519 -0.270436 0.617448 7 1 0 2.731234 -0.447114 0.731945 8 1 0 1.133159 -2.016496 0.004162 9 1 0 -1.478283 1.234085 -0.760558 10 1 0 -1.766794 -0.593285 1.625260 11 1 0 -2.736896 -0.791588 0.106592 12 1 0 2.028968 0.925159 -0.267989 13 1 0 -0.349305 -1.600826 -1.962249 14 1 0 0.290704 0.084650 -2.004374 15 1 0 0.171115 0.903570 1.828663 16 1 0 0.019885 2.407214 0.803911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404313 0.000000 3 C 2.450724 1.347975 0.000000 4 C 2.665919 3.018816 3.296834 0.000000 5 C 3.258168 2.980072 2.748893 1.410579 0.000000 6 C 3.929034 3.302051 3.109136 2.434103 1.353774 7 H 1.074947 2.104988 3.348214 3.416374 4.161240 8 H 2.111549 1.076419 2.083219 3.727010 3.643538 9 H 3.759953 3.437398 2.813853 2.135791 1.076145 10 H 4.037865 3.545082 3.724450 2.619112 2.069217 11 H 4.732094 3.865701 3.395010 3.447195 2.185978 12 H 1.066890 2.184022 2.792041 2.531533 3.270914 13 H 3.448038 2.167036 1.071916 4.132247 3.303601 14 H 2.686791 2.083170 1.073119 3.220321 2.730211 15 H 2.649491 3.118546 3.756353 1.069360 2.159965 16 H 3.207941 3.811058 3.995374 1.074511 2.142190 6 7 8 9 10 6 C 0.000000 7 H 4.687484 0.000000 8 H 3.597233 2.355095 0.000000 9 H 2.094382 4.772214 4.239186 0.000000 10 H 1.074263 4.588206 3.614307 3.019047 0.000000 11 H 1.072096 5.514542 4.060568 2.537599 1.812947 12 H 4.249438 1.837438 3.087050 3.555118 4.505316 13 H 3.315398 4.251994 2.497449 3.279539 3.986807 14 H 3.468083 3.704915 3.026344 2.448999 4.226954 15 H 2.711256 3.095376 3.575069 3.087688 2.457120 16 H 3.330317 3.937484 4.631219 2.463392 3.587454 11 12 13 14 15 11 H 0.000000 12 H 5.079468 0.000000 13 H 3.261220 3.860997 0.000000 14 H 3.793459 2.596737 1.803390 0.000000 15 H 3.780955 2.801435 4.573166 3.921365 0.000000 16 H 4.280004 2.716960 4.883884 3.654327 1.825906 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 -1.709089 -0.917045 0.191417 2 6 0 -1.436928 0.446949 0.385181 3 6 0 -0.982411 1.302110 -0.552449 4 6 0 0.885051 -1.391702 -0.198792 5 6 0 1.383961 -0.089639 -0.411991 6 6 0 1.849319 0.702237 0.582533 7 1 0 -2.338295 -1.374646 0.933180 8 1 0 -1.659666 0.839318 1.362480 9 1 0 1.476506 0.251362 -1.428476 10 1 0 1.902509 0.260552 1.560350 11 1 0 2.215152 1.707649 0.513955 12 1 0 -1.587129 -1.416977 -0.743167 13 1 0 -0.834731 2.357884 -0.440486 14 1 0 -0.869518 0.942179 -1.557083 15 1 0 0.730066 -1.758160 0.793790 16 1 0 1.025693 -2.126624 -0.969948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6506289 2.6003445 1.9937564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6575171056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.527620356 A.U. after 13 cycles Convg = 0.9297D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029370274 0.012952448 0.000804454 2 6 0.008894120 -0.012755174 -0.017764547 3 6 0.002174448 0.003329071 -0.001639533 4 6 0.015557856 -0.014251200 0.005433536 5 6 -0.019120929 0.006504056 0.010593611 6 6 0.020420123 0.002817082 0.000537061 7 1 -0.006243859 0.010444915 0.012782818 8 1 -0.001884965 0.000325485 0.001938354 9 1 0.002720187 -0.002077256 -0.001695452 10 1 0.001195511 -0.007875878 -0.001114638 11 1 -0.000060708 0.008548281 -0.006152547 12 1 0.007146410 -0.004654951 -0.012631287 13 1 0.003272027 -0.005548581 0.006488784 14 1 -0.004644896 0.002094419 0.000595275 15 1 -0.010254754 0.003656740 0.006884528 16 1 0.010199702 -0.003509454 -0.005060418 ------------------------------------------------------------------- Cartesian Forces: Max 0.029370274 RMS 0.009338677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018862445 RMS 0.005787977 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 --- -0.00695 -0.00310 0.01129 0.01786 0.01953 Eigenvalues --- 0.02299 0.02433 0.02578 0.02592 0.02925 Eigenvalues --- 0.03098 0.03256 0.03899 0.04480 0.05329 Eigenvalues --- 0.06775 0.07713 0.09332 0.10388 0.10943 Eigenvalues --- 0.11838 0.12313 0.13361 0.13940 0.15884 Eigenvalues --- 0.16009 0.16473 0.22159 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37233 0.37280 0.38431 0.41056 Eigenvalues --- 0.43621 0.455171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D32 R2 D7 D9 D8 1 0.31892 -0.30567 0.27757 0.27492 0.26009 D22 D2 D31 D25 A18 1 0.22872 0.22787 0.21954 0.20777 -0.16769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02697 0.02811 0.01821 -0.00695 2 R2 -0.63642 -0.30567 -0.03749 -0.00310 3 R3 0.00026 -0.00036 0.00037 0.01129 4 R4 -0.00016 0.00048 0.00454 0.01786 5 R5 -0.04686 -0.02125 -0.00003 0.01953 6 R6 0.00033 -0.00235 0.00470 0.02299 7 R7 0.62063 0.06761 -0.00047 0.02433 8 R8 0.00010 -0.00027 -0.00001 0.02578 9 R9 0.00016 0.00236 0.00269 0.02592 10 R10 -0.02799 0.03230 -0.00140 0.02925 11 R11 -0.00003 0.00060 0.00059 0.03098 12 R12 0.00023 -0.00128 -0.00160 0.03256 13 R13 0.05076 -0.01229 -0.00349 0.03899 14 R14 0.00032 -0.00307 -0.00267 0.04480 15 R15 0.00022 0.00213 0.00086 0.05329 16 R16 0.00011 -0.00025 0.00365 0.06775 17 A1 0.08028 0.15936 -0.00052 0.07713 18 A2 0.00218 0.03723 -0.00614 0.09332 19 A3 -0.00502 -0.03323 -0.00191 0.10388 20 A4 -0.02647 -0.15630 0.00019 0.10943 21 A5 0.00956 0.06028 -0.00641 0.11838 22 A6 -0.01433 -0.02011 0.00255 0.12313 23 A7 0.04469 -0.02610 0.00071 0.13361 24 A8 -0.01844 0.01061 0.00484 0.13940 25 A9 -0.02426 0.02027 -0.00869 0.15884 26 A10 -0.07839 -0.08096 -0.00127 0.16009 27 A11 -0.01154 0.03677 0.02419 0.16473 28 A12 -0.00045 -0.01479 -0.00887 0.22159 29 A13 0.03886 0.02167 0.00082 0.37229 30 A14 -0.01178 -0.07733 -0.00093 0.37230 31 A15 0.02199 0.00043 0.00000 0.37230 32 A16 -0.09792 0.04335 0.00002 0.37230 33 A17 -0.01372 0.13128 0.00000 0.37230 34 A18 0.03140 -0.16769 -0.00018 0.37230 35 A19 0.00970 -0.03633 -0.00020 0.37231 36 A20 0.00239 0.04425 0.00037 0.37233 37 A21 0.01383 -0.00980 -0.00001 0.37233 38 A22 -0.01875 -0.02114 -0.00298 0.37280 39 A23 0.00847 0.01991 -0.00060 0.38431 40 A24 0.01387 0.00930 -0.00964 0.41056 41 A25 0.08820 -0.06845 -0.00700 0.43621 42 A26 -0.00257 -0.00109 0.01075 0.45517 43 A27 -0.03833 -0.01481 0.000001000.00000 44 A28 -0.00390 -0.01920 0.000001000.00000 45 A29 0.01910 0.02676 0.000001000.00000 46 A30 -0.01773 -0.00317 0.000001000.00000 47 D1 0.08082 0.11707 0.000001000.00000 48 D2 0.12552 0.22787 0.000001000.00000 49 D3 0.05570 -0.08029 0.000001000.00000 50 D4 0.10040 0.03052 0.000001000.00000 51 D5 -0.00620 -0.13865 0.000001000.00000 52 D6 0.03850 -0.02785 0.000001000.00000 53 D7 0.00621 0.27757 0.000001000.00000 54 D8 0.06570 0.26009 0.000001000.00000 55 D9 0.11813 0.27492 0.000001000.00000 56 D10 -0.07566 -0.00107 0.000001000.00000 57 D11 -0.01617 -0.01855 0.000001000.00000 58 D12 0.03626 -0.00371 0.000001000.00000 59 D13 -0.03015 0.14438 0.000001000.00000 60 D14 0.02934 0.12690 0.000001000.00000 61 D15 0.08177 0.14173 0.000001000.00000 62 D16 0.08581 0.13315 0.000001000.00000 63 D17 0.08556 0.15309 0.000001000.00000 64 D18 -0.00135 -0.03708 0.000001000.00000 65 D19 0.04010 0.02066 0.000001000.00000 66 D20 0.03985 0.04060 0.000001000.00000 67 D21 -0.04706 -0.14956 0.000001000.00000 68 D22 0.04592 0.22872 0.000001000.00000 69 D23 0.06490 0.10369 0.000001000.00000 70 D24 0.11116 0.05482 0.000001000.00000 71 D25 -0.04073 0.20777 0.000001000.00000 72 D26 -0.02176 0.08273 0.000001000.00000 73 D27 0.02450 0.03387 0.000001000.00000 74 D28 -0.01544 0.13369 0.000001000.00000 75 D29 0.00354 0.00865 0.000001000.00000 76 D30 0.04980 -0.04021 0.000001000.00000 77 D31 -0.07733 0.21954 0.000001000.00000 78 D32 -0.03249 0.31892 0.000001000.00000 79 D33 0.00482 -0.00775 0.000001000.00000 80 D34 0.04966 0.09163 0.000001000.00000 81 D35 -0.06792 -0.00083 0.000001000.00000 82 D36 -0.02308 0.09855 0.000001000.00000 83 D37 -0.07390 0.03981 0.000001000.00000 84 D38 0.01086 -0.00545 0.000001000.00000 85 D39 -0.05254 0.10355 0.000001000.00000 86 D40 -0.11880 -0.06092 0.000001000.00000 87 D41 -0.03404 -0.10617 0.000001000.00000 88 D42 -0.09744 0.00282 0.000001000.00000 RFO step: Lambda0=1.506521686D-02 Lambda=-4.20852758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.12762509 RMS(Int)= 0.02216273 Iteration 2 RMS(Cart)= 0.03024647 RMS(Int)= 0.00335340 Iteration 3 RMS(Cart)= 0.00051094 RMS(Int)= 0.00333393 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00333393 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00333393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65377 0.00831 0.00000 -0.00096 0.00479 2.65855 R2 7.42480 -0.01886 0.00000 -0.19573 -0.19917 7.22563 R3 2.03136 -0.00090 0.00000 -0.00261 -0.00261 2.02875 R4 2.01613 0.00076 0.00000 0.00241 0.00241 2.01854 R5 2.54730 -0.01102 0.00000 -0.01651 -0.01242 2.53489 R6 2.03414 0.00041 0.00000 0.00303 0.00303 2.03717 R7 6.23011 0.00101 0.00000 -0.06707 -0.07136 6.15875 R8 2.02563 -0.00087 0.00000 -0.00223 -0.00223 2.02340 R9 2.02790 0.00141 0.00000 0.00213 0.00213 2.03003 R10 2.66561 0.00741 0.00000 -0.01091 -0.00558 2.66003 R11 2.02080 0.00109 0.00000 0.00316 0.00316 2.02396 R12 2.03053 -0.00114 0.00000 -0.00325 -0.00325 2.02728 R13 2.55826 -0.00790 0.00000 -0.01804 -0.01353 2.54473 R14 2.03362 -0.00011 0.00000 0.00171 0.00171 2.03533 R15 2.03006 0.00153 0.00000 0.00356 0.00356 2.03362 R16 2.02597 -0.00118 0.00000 -0.00335 -0.00335 2.02262 A1 0.94029 0.01089 0.00000 -0.03307 -0.02275 0.91754 A2 2.01718 -0.00617 0.00000 -0.04245 -0.04331 1.97387 A3 2.15777 0.00299 0.00000 0.02174 0.02103 2.17881 A4 2.26123 -0.00950 0.00000 0.04337 0.04267 2.30391 A5 1.74852 0.00354 0.00000 0.00201 -0.00333 1.74519 A6 2.06225 0.00176 0.00000 0.01184 0.01179 2.07404 A7 2.19637 -0.00870 0.00000 -0.03199 -0.02487 2.17150 A8 2.02552 0.00434 0.00000 0.02003 0.01628 2.04180 A9 2.06015 0.00452 0.00000 0.01227 0.00886 2.06901 A10 1.15711 -0.01230 0.00000 -0.07068 -0.07197 1.08514 A11 2.21261 0.00622 0.00000 0.02160 0.02241 2.23502 A12 2.06449 -0.00552 0.00000 -0.02620 -0.02471 2.03978 A13 2.36820 0.00592 0.00000 0.04122 0.03835 2.40654 A14 1.33541 0.00164 0.00000 0.08921 0.09044 1.42585 A15 1.99725 -0.00024 0.00000 -0.00643 -0.01151 1.98574 A16 0.96417 0.00655 0.00000 -0.00540 0.00762 0.97179 A17 1.87285 0.00767 0.00000 -0.04517 -0.04983 1.82303 A18 2.16038 -0.01074 0.00000 0.07710 0.07682 2.23720 A19 2.10352 0.00226 0.00000 0.02016 0.01784 2.12136 A20 2.06755 -0.00462 0.00000 -0.04224 -0.04401 2.02355 A21 2.03839 0.00099 0.00000 0.00701 0.00824 2.04663 A22 2.15374 -0.00497 0.00000 -0.01373 -0.01433 2.13941 A23 2.05519 0.00249 0.00000 0.00020 -0.00005 2.05514 A24 2.07030 0.00283 0.00000 0.01587 0.01623 2.08653 A25 0.89499 -0.01139 0.00000 -0.01663 -0.01557 0.87942 A26 1.53679 0.00078 0.00000 0.00272 0.00568 1.54248 A27 2.33114 0.00608 0.00000 0.03503 0.03035 2.36150 A28 2.03219 -0.00413 0.00000 -0.00748 -0.00644 2.02576 A29 2.23809 0.00594 0.00000 0.01614 0.01504 2.25313 A30 2.01186 -0.00162 0.00000 -0.00983 -0.01006 2.00180 D1 1.33593 0.00305 0.00000 -0.09832 -0.10154 1.23439 D2 -1.85827 0.00696 0.00000 -0.09067 -0.09465 -1.95292 D3 -2.82398 -0.00406 0.00000 -0.02425 -0.02329 -2.84727 D4 0.26501 -0.00015 0.00000 -0.01660 -0.01639 0.24862 D5 -0.01034 -0.00882 0.00000 -0.05369 -0.05635 -0.06669 D6 3.07864 -0.00491 0.00000 -0.04604 -0.04945 3.02919 D7 -2.19310 -0.00252 0.00000 -0.30091 -0.30186 -2.49496 D8 1.87801 -0.00311 0.00000 -0.29806 -0.29670 1.58130 D9 -0.28374 -0.00518 0.00000 -0.30725 -0.30692 -0.59066 D10 2.42887 -0.00811 0.00000 -0.18539 -0.18692 2.24195 D11 0.21679 -0.00870 0.00000 -0.18254 -0.18176 0.03503 D12 -1.94495 -0.01077 0.00000 -0.19173 -0.19198 -2.13693 D13 -0.02120 -0.00450 0.00000 -0.26548 -0.26497 -0.28617 D14 -2.23327 -0.00509 0.00000 -0.26263 -0.25982 -2.49310 D15 1.88817 -0.00716 0.00000 -0.27183 -0.27004 1.61813 D16 -0.94683 0.00451 0.00000 -0.02208 -0.02693 -0.97376 D17 3.06128 0.00422 0.00000 -0.03191 -0.03293 3.02835 D18 0.07066 0.00039 0.00000 0.06273 0.05900 0.12966 D19 2.24831 0.00054 0.00000 -0.03004 -0.03411 2.21420 D20 -0.02677 0.00025 0.00000 -0.03988 -0.04010 -0.06687 D21 -3.01739 -0.00357 0.00000 0.05477 0.05183 -2.96556 D22 -2.45291 -0.00192 0.00000 -0.24195 -0.23942 -2.69233 D23 -0.43621 -0.00384 0.00000 -0.18946 -0.18670 -0.62292 D24 2.02358 -0.00515 0.00000 -0.14058 -0.14091 1.88267 D25 -0.37435 -0.00402 0.00000 -0.27379 -0.27418 -0.64853 D26 1.64235 -0.00594 0.00000 -0.22130 -0.22147 1.42089 D27 -2.18104 -0.00725 0.00000 -0.17242 -0.17567 -2.35671 D28 1.56821 -0.00187 0.00000 -0.18746 -0.18361 1.38461 D29 -2.69827 -0.00379 0.00000 -0.13498 -0.13089 -2.82916 D30 -0.23847 -0.00511 0.00000 -0.08609 -0.08510 -0.32357 D31 1.73099 0.00541 0.00000 -0.22065 -0.22057 1.51041 D32 -1.50742 0.00988 0.00000 -0.19104 -0.19375 -1.70117 D33 0.14897 -0.00720 0.00000 -0.14271 -0.14479 0.00418 D34 -3.08944 -0.00273 0.00000 -0.11310 -0.11796 3.07578 D35 -2.57682 -0.00371 0.00000 -0.10364 -0.10128 -2.67810 D36 0.46796 0.00077 0.00000 -0.07403 -0.07446 0.39350 D37 -1.01915 0.00666 0.00000 0.05293 0.04444 -0.97471 D38 0.08792 0.00173 0.00000 0.04994 0.04610 0.13402 D39 -3.10534 0.00635 0.00000 0.02050 0.01715 -3.08819 D40 2.22005 0.00217 0.00000 0.02392 0.01804 2.23809 D41 -2.95606 -0.00276 0.00000 0.02092 0.01970 -2.93636 D42 0.13386 0.00187 0.00000 -0.00851 -0.00926 0.12460 Item Value Threshold Converged? Maximum Force 0.018862 0.000450 NO RMS Force 0.005788 0.000300 NO Maximum Displacement 0.406210 0.001800 NO RMS Displacement 0.153618 0.001200 NO Predicted change in Energy=-2.476941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878378 0.055603 0.036615 2 6 0 1.055755 -1.012909 -0.364370 3 6 0 0.179641 -0.956084 -1.378550 4 6 0 -0.097454 1.257847 0.997006 5 6 0 -1.161196 0.835852 0.177382 6 6 0 -1.909559 -0.247159 0.460945 7 1 0 2.697830 -0.253781 0.657364 8 1 0 1.176222 -1.946740 0.160591 9 1 0 -1.414297 1.449042 -0.671134 10 1 0 -1.734877 -0.704991 1.419051 11 1 0 -2.706025 -0.684202 -0.104941 12 1 0 1.934567 1.001063 -0.457267 13 1 0 -0.402645 -1.753247 -1.793219 14 1 0 0.198883 -0.071526 -1.987803 15 1 0 0.167193 0.727339 1.888989 16 1 0 0.137583 2.303893 0.959339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406846 0.000000 3 C 2.431442 1.341405 0.000000 4 C 2.504327 2.887831 3.259071 0.000000 5 C 3.141276 2.937054 2.725767 1.407626 0.000000 6 C 3.823636 3.171846 2.872469 2.415808 1.346614 7 H 1.073568 2.077649 3.313526 3.195933 4.038535 8 H 2.125504 1.078024 2.084114 3.548411 3.634092 9 H 3.644763 3.500924 2.970810 2.133852 1.077053 10 H 3.942746 3.326114 3.399265 2.590755 2.060352 11 H 4.645869 3.785015 3.165923 3.433727 2.185582 12 H 1.068163 2.199324 2.785490 2.511963 3.164462 13 H 3.438502 2.171783 1.070736 4.116453 3.340974 14 H 2.633465 2.063000 1.074245 3.280874 2.713149 15 H 2.609727 2.982555 3.675715 1.071032 2.169330 16 H 2.989414 3.687333 4.011851 1.072788 2.110315 6 7 8 9 10 6 C 0.000000 7 H 4.611579 0.000000 8 H 3.535652 2.329846 0.000000 9 H 2.098568 4.644793 4.351310 0.000000 10 H 1.076146 4.520249 3.405901 3.018527 0.000000 11 H 1.070323 5.474306 4.091009 2.557316 1.807239 12 H 4.144693 1.843802 3.105862 3.385456 4.460495 13 H 3.101669 4.226902 2.519451 3.540787 3.632129 14 H 3.236162 3.643469 3.014501 2.578391 3.968295 15 H 2.702195 2.980540 3.340090 3.094543 2.426991 16 H 3.308634 3.631494 4.447994 2.407809 3.573630 11 12 13 14 15 11 H 0.000000 12 H 4.949681 0.000000 13 H 3.049377 3.851435 0.000000 14 H 3.515542 2.550606 1.796632 0.000000 15 H 3.771417 2.950161 4.476235 3.958372 0.000000 16 H 4.259990 2.633114 4.932425 3.785766 1.830477 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 -1.671252 -0.872767 0.040972 2 6 0 -1.380080 0.459305 0.387408 3 6 0 -0.861493 1.365679 -0.454566 4 6 0 0.771094 -1.422343 -0.026621 5 6 0 1.364083 -0.207657 -0.419447 6 6 0 1.780330 0.716229 0.467424 7 1 0 -2.331461 -1.354284 0.737259 8 1 0 -1.632956 0.771020 1.387920 9 1 0 1.542625 -0.053512 -1.470354 10 1 0 1.753259 0.423849 1.502737 11 1 0 2.199834 1.684238 0.286964 12 1 0 -1.565508 -1.285569 -0.938510 13 1 0 -0.705895 2.411337 -0.284669 14 1 0 -0.774739 1.076836 -1.485607 15 1 0 0.620715 -1.664378 1.005811 16 1 0 0.878036 -2.240208 -0.712576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6914306 2.8559021 2.0789298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8805415861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.550334621 A.U. after 15 cycles Convg = 0.2638D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036874138 0.008778026 0.014033890 2 6 0.011131579 -0.015790517 -0.020490124 3 6 0.001440398 0.004025406 -0.009633373 4 6 0.024485534 -0.008458507 -0.002707859 5 6 -0.018723283 0.008923598 0.010373720 6 6 0.016618126 -0.004873887 0.003836213 7 1 -0.002163109 0.014980800 0.011915135 8 1 -0.001634723 0.002828801 0.002889383 9 1 0.003660739 -0.003401122 -0.002090907 10 1 0.001849811 -0.008178826 -0.003915685 11 1 -0.001360205 0.009904934 -0.006037485 12 1 0.006400543 -0.007353807 -0.012377334 13 1 0.002306084 -0.006160989 0.008540150 14 1 -0.007676144 0.002461070 0.000813787 15 1 -0.010318879 0.003811112 0.004679646 16 1 0.010857667 -0.001496093 0.000170844 ------------------------------------------------------------------- Cartesian Forces: Max 0.036874138 RMS 0.010609934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022473069 RMS 0.005950689 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 --- -0.00855 0.00051 0.01092 0.01805 0.01953 Eigenvalues --- 0.02099 0.02299 0.02497 0.02576 0.02783 Eigenvalues --- 0.03076 0.03162 0.03773 0.04380 0.05372 Eigenvalues --- 0.06821 0.07669 0.09273 0.10670 0.11076 Eigenvalues --- 0.11822 0.12345 0.13525 0.13971 0.15945 Eigenvalues --- 0.16021 0.16577 0.22288 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37234 0.37285 0.38304 0.41456 Eigenvalues --- 0.43317 0.457571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D11 D12 D5 D10 1 0.60513 0.23003 0.21913 0.21657 0.19455 D26 D14 D33 D15 D17 1 0.17468 0.17428 0.16697 0.16339 -0.15922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02888 -0.02622 -0.04731 -0.00855 2 R2 -0.64357 0.60513 0.00737 0.00051 3 R3 0.00019 -0.00024 0.00037 0.01092 4 R4 -0.00010 -0.00060 0.00210 0.01805 5 R5 -0.04555 0.01748 0.00002 0.01953 6 R6 0.00042 0.00171 -0.00171 0.02099 7 R7 0.62166 0.02500 0.00132 0.02299 8 R8 0.00004 0.00053 -0.00032 0.02497 9 R9 0.00022 -0.00300 -0.00001 0.02576 10 R10 -0.03137 -0.02485 -0.00115 0.02783 11 R11 0.00005 -0.00052 -0.00044 0.03076 12 R12 0.00015 0.00105 0.00059 0.03162 13 R13 0.04571 0.01041 -0.00250 0.03773 14 R14 0.00037 0.00251 -0.00241 0.04380 15 R15 0.00032 -0.00281 0.00387 0.05372 16 R16 0.00002 0.00080 0.00066 0.06821 17 A1 0.07265 -0.11795 0.00516 0.07669 18 A2 -0.00078 -0.00910 -0.00168 0.09273 19 A3 -0.00421 0.03205 -0.00003 0.10670 20 A4 -0.02160 0.07269 0.00252 0.11076 21 A5 0.01058 -0.05015 -0.00381 0.11822 22 A6 -0.01351 0.01516 -0.00013 0.12345 23 A7 0.03204 0.02622 -0.00254 0.13525 24 A8 -0.01193 -0.01017 0.00023 0.13971 25 A9 -0.01836 -0.02124 -0.00455 0.15945 26 A10 -0.08101 0.14991 -0.00289 0.16021 27 A11 -0.00447 -0.03869 0.01850 0.16577 28 A12 0.00012 0.00770 0.00571 0.22288 29 A13 0.03958 -0.05930 0.00046 0.37229 30 A14 -0.01299 -0.00821 -0.00057 0.37230 31 A15 0.01944 0.00805 0.00000 0.37230 32 A16 -0.09265 -0.02818 0.00004 0.37230 33 A17 -0.01289 -0.05502 0.00001 0.37230 34 A18 0.02749 0.03657 -0.00035 0.37230 35 A19 0.00862 0.03067 -0.00070 0.37231 36 A20 0.00500 -0.00795 0.00031 0.37233 37 A21 0.01434 0.00754 0.00155 0.37234 38 A22 -0.01378 0.01308 0.00130 0.37285 39 A23 0.00467 -0.00907 0.01218 0.38304 40 A24 0.01176 -0.01165 -0.01246 0.41456 41 A25 0.08181 0.06658 0.00083 0.43317 42 A26 -0.00025 0.00499 0.00377 0.45757 43 A27 -0.03547 -0.02106 0.000001000.00000 44 A28 -0.00358 0.00883 0.000001000.00000 45 A29 0.01778 -0.02547 0.000001000.00000 46 A30 -0.01797 0.01196 0.000001000.00000 47 D1 0.08119 -0.00378 0.000001000.00000 48 D2 0.12633 -0.13984 0.000001000.00000 49 D3 0.05223 0.09722 0.000001000.00000 50 D4 0.09737 -0.03885 0.000001000.00000 51 D5 -0.00738 0.21657 0.000001000.00000 52 D6 0.03776 0.08051 0.000001000.00000 53 D7 0.00361 0.01464 0.000001000.00000 54 D8 0.06143 0.05012 0.000001000.00000 55 D9 0.11326 0.03923 0.000001000.00000 56 D10 -0.07899 0.19455 0.000001000.00000 57 D11 -0.02118 0.23003 0.000001000.00000 58 D12 0.03065 0.21913 0.000001000.00000 59 D13 -0.03587 0.13881 0.000001000.00000 60 D14 0.02194 0.17428 0.000001000.00000 61 D15 0.07377 0.16339 0.000001000.00000 62 D16 0.08713 -0.14690 0.000001000.00000 63 D17 0.08364 -0.15922 0.000001000.00000 64 D18 0.00123 -0.03996 0.000001000.00000 65 D19 0.04115 -0.00917 0.000001000.00000 66 D20 0.03766 -0.02148 0.000001000.00000 67 D21 -0.04475 0.09778 0.000001000.00000 68 D22 0.03270 0.01054 0.000001000.00000 69 D23 0.05862 0.08501 0.000001000.00000 70 D24 0.10647 0.06259 0.000001000.00000 71 D25 -0.05380 0.10021 0.000001000.00000 72 D26 -0.02788 0.17468 0.000001000.00000 73 D27 0.01997 0.15227 0.000001000.00000 74 D28 -0.02359 0.08005 0.000001000.00000 75 D29 0.00233 0.15452 0.000001000.00000 76 D30 0.05018 0.13211 0.000001000.00000 77 D31 -0.08330 0.05034 0.000001000.00000 78 D32 -0.03862 -0.07735 0.000001000.00000 79 D33 0.00180 0.16697 0.000001000.00000 80 D34 0.04648 0.03929 0.000001000.00000 81 D35 -0.06774 0.09435 0.000001000.00000 82 D36 -0.02306 -0.03333 0.000001000.00000 83 D37 -0.07198 -0.10281 0.000001000.00000 84 D38 0.01022 -0.04124 0.000001000.00000 85 D39 -0.05157 -0.11595 0.000001000.00000 86 D40 -0.11714 0.02697 0.000001000.00000 87 D41 -0.03493 0.08853 0.000001000.00000 88 D42 -0.09672 0.01382 0.000001000.00000 RFO step: Lambda0=4.323259038D-02 Lambda=-9.74295049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.07263458 RMS(Int)= 0.00779854 Iteration 2 RMS(Cart)= 0.01222737 RMS(Int)= 0.00055631 Iteration 3 RMS(Cart)= 0.00002878 RMS(Int)= 0.00055602 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65855 0.01065 0.00000 0.00081 0.00110 2.65966 R2 7.22563 -0.02247 0.00000 0.27721 0.27678 7.50240 R3 2.02875 0.00092 0.00000 0.00016 0.00016 2.02891 R4 2.01854 -0.00045 0.00000 -0.00028 -0.00028 2.01826 R5 2.53489 -0.00202 0.00000 0.00028 0.00037 2.53526 R6 2.03717 -0.00123 0.00000 -0.00060 -0.00060 2.03657 R7 6.15875 -0.00058 0.00000 0.05097 0.05107 6.20982 R8 2.02340 0.00003 0.00000 0.00013 0.00013 2.02352 R9 2.03003 0.00143 0.00000 0.00030 0.00030 2.03033 R10 2.66003 0.01461 0.00000 0.00656 0.00681 2.66683 R11 2.02396 -0.00054 0.00000 -0.00023 -0.00023 2.02372 R12 2.02728 0.00091 0.00000 0.00060 0.00060 2.02788 R13 2.54473 0.00361 0.00000 0.00256 0.00296 2.54769 R14 2.03533 -0.00115 0.00000 -0.00044 -0.00044 2.03489 R15 2.03362 0.00029 0.00000 -0.00046 -0.00046 2.03316 R16 2.02262 0.00016 0.00000 0.00031 0.00031 2.02293 A1 0.91754 0.00887 0.00000 -0.00104 -0.00032 0.91722 A2 1.97387 -0.00267 0.00000 0.00387 0.00381 1.97769 A3 2.17881 0.00045 0.00000 0.01103 0.01050 2.18931 A4 2.30391 -0.00576 0.00000 -0.02450 -0.02404 2.27987 A5 1.74519 0.00260 0.00000 -0.00512 -0.00621 1.73898 A6 2.07404 0.00025 0.00000 0.00230 0.00153 2.07557 A7 2.17150 -0.00174 0.00000 -0.00067 -0.00039 2.17111 A8 2.04180 -0.00063 0.00000 -0.00022 -0.00067 2.04112 A9 2.06901 0.00262 0.00000 -0.00040 -0.00070 2.06831 A10 1.08514 -0.01457 0.00000 0.04156 0.04078 1.12593 A11 2.23502 0.00594 0.00000 0.00247 0.00303 2.23805 A12 2.03978 -0.00361 0.00000 -0.00832 -0.00795 2.03183 A13 2.40654 0.00853 0.00000 -0.01329 -0.01413 2.39242 A14 1.42585 -0.00057 0.00000 -0.03361 -0.03287 1.39298 A15 1.98574 -0.00084 0.00000 0.00545 0.00464 1.99038 A16 0.97179 0.00359 0.00000 0.01269 0.01455 0.98634 A17 1.82303 0.00553 0.00000 0.02145 0.02024 1.84327 A18 2.23720 -0.00574 0.00000 -0.05600 -0.05637 2.18082 A19 2.12136 0.00040 0.00000 0.00771 0.00683 2.12820 A20 2.02355 -0.00118 0.00000 0.01351 0.01417 2.03772 A21 2.04663 -0.00077 0.00000 -0.00352 -0.00435 2.04228 A22 2.13941 0.00257 0.00000 0.00425 0.00386 2.14327 A23 2.05514 -0.00109 0.00000 -0.00095 -0.00098 2.05416 A24 2.08653 -0.00113 0.00000 -0.00493 -0.00483 2.08170 A25 0.87942 -0.01207 0.00000 -0.00770 -0.00892 0.87050 A26 1.54248 0.00001 0.00000 0.00350 0.00422 1.54669 A27 2.36150 0.00715 0.00000 -0.00763 -0.00761 2.35389 A28 2.02576 -0.00367 0.00000 -0.00681 -0.00678 2.01897 A29 2.25313 0.00571 0.00000 0.00075 0.00095 2.25408 A30 2.00180 -0.00169 0.00000 0.00654 0.00633 2.00813 D1 1.23439 0.00220 0.00000 0.05042 0.04925 1.28364 D2 -1.95292 0.00881 0.00000 0.01676 0.01568 -1.93723 D3 -2.84727 -0.00363 0.00000 0.01712 0.01655 -2.83071 D4 0.24862 0.00298 0.00000 -0.01653 -0.01701 0.23160 D5 -0.06669 -0.00970 0.00000 0.07029 0.06984 0.00315 D6 3.02919 -0.00309 0.00000 0.03664 0.03628 3.06547 D7 -2.49496 0.00087 0.00000 0.10985 0.11018 -2.38477 D8 1.58130 -0.00159 0.00000 0.11842 0.11874 1.70004 D9 -0.59066 -0.00367 0.00000 0.10897 0.10882 -0.48184 D10 2.24195 -0.00765 0.00000 0.08548 0.08592 2.32787 D11 0.03503 -0.01012 0.00000 0.09405 0.09447 0.12950 D12 -2.13693 -0.01220 0.00000 0.08460 0.08455 -2.05238 D13 -0.28617 -0.00376 0.00000 0.12883 0.12921 -0.15697 D14 -2.49310 -0.00622 0.00000 0.13740 0.13776 -2.35534 D15 1.61813 -0.00830 0.00000 0.12795 0.12784 1.74597 D16 -0.97376 0.01128 0.00000 -0.02791 -0.02853 -1.00230 D17 3.02835 0.00901 0.00000 -0.03502 -0.03525 2.99310 D18 0.12966 0.00138 0.00000 -0.03342 -0.03423 0.09543 D19 2.21420 0.00465 0.00000 0.00622 0.00551 2.21971 D20 -0.06687 0.00238 0.00000 -0.00089 -0.00121 -0.06808 D21 -2.96556 -0.00524 0.00000 0.00071 -0.00018 -2.96574 D22 -2.69233 0.00176 0.00000 0.08622 0.08650 -2.60584 D23 -0.62292 -0.00156 0.00000 0.08092 0.08136 -0.54155 D24 1.88267 -0.00243 0.00000 0.02595 0.02650 1.90917 D25 -0.64853 -0.00378 0.00000 0.13068 0.13022 -0.51831 D26 1.42089 -0.00710 0.00000 0.12538 0.12509 1.54598 D27 -2.35671 -0.00797 0.00000 0.07041 0.07023 -2.28648 D28 1.38461 -0.00242 0.00000 0.09482 0.09531 1.47992 D29 -2.82916 -0.00574 0.00000 0.08952 0.09018 -2.73898 D30 -0.32357 -0.00661 0.00000 0.03455 0.03532 -0.28825 D31 1.51041 0.00268 0.00000 0.11591 0.11549 1.62591 D32 -1.70117 0.00846 0.00000 0.08850 0.08806 -1.61311 D33 0.00418 -0.00703 0.00000 0.08355 0.08308 0.08726 D34 3.07578 -0.00125 0.00000 0.05614 0.05565 3.13143 D35 -2.67810 -0.00313 0.00000 0.04273 0.04250 -2.63560 D36 0.39350 0.00265 0.00000 0.01532 0.01507 0.40857 D37 -0.97471 0.00895 0.00000 -0.02965 -0.03023 -1.00494 D38 0.13402 0.00168 0.00000 -0.02342 -0.02399 0.11004 D39 -3.08819 0.00728 0.00000 -0.01535 -0.01526 -3.10345 D40 2.23809 0.00306 0.00000 -0.00192 -0.00254 2.23555 D41 -2.93636 -0.00420 0.00000 0.00430 0.00370 -2.93267 D42 0.12460 0.00139 0.00000 0.01237 0.01243 0.13703 Item Value Threshold Converged? Maximum Force 0.022473 0.000450 NO RMS Force 0.005951 0.000300 NO Maximum Displacement 0.214498 0.001800 NO RMS Displacement 0.079842 0.001200 NO Predicted change in Energy= 1.572157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.949110 0.001774 0.036245 2 6 0 1.092809 -1.028319 -0.395628 3 6 0 0.236975 -0.921533 -1.423267 4 6 0 -0.153164 1.288164 0.977453 5 6 0 -1.214787 0.807525 0.181524 6 6 0 -1.981106 -0.241420 0.542161 7 1 0 2.756191 -0.346949 0.652476 8 1 0 1.191077 -1.982923 0.094804 9 1 0 -1.468100 1.364719 -0.704426 10 1 0 -1.803745 -0.630810 1.529319 11 1 0 -2.783844 -0.707075 0.008567 12 1 0 2.013664 0.975844 -0.396975 13 1 0 -0.347576 -1.692752 -1.881677 14 1 0 0.285012 -0.011733 -1.992739 15 1 0 0.149627 0.792636 1.877238 16 1 0 0.077856 2.332853 0.894926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407430 0.000000 3 C 2.431888 1.341603 0.000000 4 C 2.638224 2.967136 3.286096 0.000000 5 C 3.268116 3.004734 2.769947 1.411227 0.000000 6 C 3.970099 3.308717 3.040615 2.422907 1.348180 7 H 1.073653 2.080776 3.314409 3.353141 4.162124 8 H 2.125339 1.077705 2.083603 3.645005 3.685418 9 H 3.752803 3.518556 2.941251 2.136267 1.076819 10 H 4.088197 3.500495 3.600948 2.590645 2.057239 11 H 4.785821 3.910884 3.349849 3.440959 2.187663 12 H 1.068016 2.205594 2.794627 2.584906 3.284187 13 H 3.438693 2.173597 1.070803 4.135007 3.355628 14 H 2.624153 2.058336 1.074402 3.271662 2.765501 15 H 2.693112 3.061272 3.720126 1.070908 2.176533 16 H 3.110121 3.740740 3.998795 1.073105 2.122850 6 7 8 9 10 6 C 0.000000 7 H 4.739756 0.000000 8 H 3.646328 2.331735 0.000000 9 H 2.096863 4.755589 4.349333 0.000000 10 H 1.075901 4.652145 3.585388 3.014036 0.000000 11 H 1.070489 5.588945 4.175551 2.555753 1.810828 12 H 4.280408 1.844580 3.110112 3.516878 4.567774 13 H 3.263399 4.226877 2.521534 3.462603 3.857855 14 H 3.407897 3.635417 3.010711 2.574445 4.141383 15 H 2.718773 3.097236 3.459106 3.099889 2.441907 16 H 3.315214 3.796525 4.528286 2.425941 3.567377 11 12 13 14 15 11 H 0.000000 12 H 5.100271 0.000000 13 H 3.237280 3.860207 0.000000 14 H 3.729155 2.551472 1.799535 0.000000 15 H 3.787653 2.946225 4.533630 3.955004 0.000000 16 H 4.268034 2.694037 4.908769 3.725400 1.828212 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 -1.747288 -0.876973 0.094321 2 6 0 -1.424016 0.458566 0.398770 3 6 0 -0.929300 1.338853 -0.484547 4 6 0 0.830487 -1.407907 -0.088457 5 6 0 1.399012 -0.160421 -0.423299 6 6 0 1.874464 0.697385 0.501743 7 1 0 -2.397025 -1.332364 0.817641 8 1 0 -1.659906 0.803928 1.392012 9 1 0 1.532443 0.064546 -1.467869 10 1 0 1.891973 0.330057 1.512845 11 1 0 2.293325 1.673207 0.366563 12 1 0 -1.634947 -1.338725 -0.862143 13 1 0 -0.779029 2.391459 -0.357826 14 1 0 -0.863059 1.006893 -1.504231 15 1 0 0.675685 -1.705198 0.928645 16 1 0 0.920382 -2.190826 -0.816819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7283874 2.6240582 1.9787667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0295289147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.534544826 A.U. after 12 cycles Convg = 0.9382D-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 -0.034846177 0.005396625 0.013726733 2 6 0.011467976 -0.012604566 -0.019438322 3 6 0.001067188 0.005329219 -0.011171786 4 6 0.020004336 -0.007784177 -0.001906313 5 6 -0.014255848 0.009312530 0.010418870 6 6 0.018622865 -0.003961415 0.005068545 7 1 -0.002241636 0.014157612 0.012297568 8 1 -0.001516753 0.002677075 0.003273106 9 1 0.003789229 -0.003281401 -0.002083395 10 1 0.000812176 -0.008899998 -0.003039566 11 1 -0.000691009 0.009151154 -0.006671861 12 1 0.004865091 -0.006755001 -0.012569529 13 1 0.001646121 -0.006124724 0.008885734 14 1 -0.008277033 0.002404154 0.000304851 15 1 -0.010364161 0.002890543 0.004290260 16 1 0.009917633 -0.001907629 -0.001384893 ------------------------------------------------------------------- Cartesian Forces: Max 0.034846177 RMS 0.009988138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023110523 RMS 0.005457192 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 --- -0.00476 -0.00132 0.01123 0.01804 0.01956 Eigenvalues --- 0.02171 0.02384 0.02510 0.02639 0.02860 Eigenvalues --- 0.03095 0.03251 0.03829 0.04451 0.05332 Eigenvalues --- 0.06774 0.07712 0.09320 0.10630 0.10889 Eigenvalues --- 0.11798 0.12261 0.13488 0.13988 0.15852 Eigenvalues --- 0.15979 0.16385 0.22241 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37234 0.37285 0.38502 0.41358 Eigenvalues --- 0.43456 0.456821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D5 D11 D10 D33 1 0.60899 0.24179 0.21347 0.19692 0.18229 D12 D14 D17 D26 D2 1 0.17969 0.16763 -0.16646 0.16237 -0.15383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02866 -0.02030 -0.04399 -0.00476 2 R2 -0.63570 0.60899 0.00692 -0.00132 3 R3 0.00022 0.00102 0.00056 0.01123 4 R4 -0.00012 -0.00269 0.00141 0.01804 5 R5 -0.04622 0.02448 -0.00024 0.01956 6 R6 0.00047 0.00041 -0.00384 0.02171 7 R7 0.62048 0.01123 0.00118 0.02384 8 R8 0.00005 -0.00027 -0.00007 0.02510 9 R9 0.00027 -0.00081 0.00071 0.02639 10 R10 -0.03029 -0.02091 -0.00137 0.02860 11 R11 0.00006 -0.00224 -0.00275 0.03095 12 R12 0.00019 0.00109 0.00329 0.03251 13 R13 0.04614 0.01698 -0.00394 0.03829 14 R14 0.00042 0.00176 -0.00367 0.04451 15 R15 0.00036 -0.00186 0.00300 0.05332 16 R16 0.00003 0.00037 0.00194 0.06774 17 A1 0.07518 -0.11961 0.00387 0.07712 18 A2 -0.00025 -0.01548 -0.00506 0.09320 19 A3 -0.00198 0.03144 0.00098 0.10630 20 A4 -0.02506 0.07328 0.00161 0.10889 21 A5 0.00971 -0.05999 -0.00172 0.11798 22 A6 -0.01317 0.02163 0.00073 0.12261 23 A7 0.03806 0.03307 -0.00322 0.13488 24 A8 -0.01504 -0.02191 0.00283 0.13988 25 A9 -0.01993 -0.02121 -0.00812 0.15852 26 A10 -0.08176 0.13528 -0.00370 0.15979 27 A11 -0.00511 -0.03990 0.01423 0.16385 28 A12 -0.00012 0.01378 0.00665 0.22241 29 A13 0.04250 -0.04669 0.00078 0.37229 30 A14 -0.01607 -0.00882 -0.00068 0.37230 31 A15 0.02091 0.00500 -0.00006 0.37230 32 A16 -0.09696 -0.02891 -0.00004 0.37230 33 A17 -0.01204 -0.05407 0.00003 0.37230 34 A18 0.02990 0.02471 -0.00032 0.37230 35 A19 0.00946 0.03755 -0.00118 0.37231 36 A20 0.00276 -0.01950 -0.00019 0.37233 37 A21 0.01421 0.01309 0.00158 0.37234 38 A22 -0.01372 0.02664 0.00080 0.37285 39 A23 0.00559 -0.02075 0.00958 0.38502 40 A24 0.01185 -0.01911 -0.00740 0.41358 41 A25 0.08453 0.04142 0.00254 0.43456 42 A26 -0.00083 0.01540 0.00237 0.45682 43 A27 -0.03748 -0.00835 0.000001000.00000 44 A28 -0.00471 0.01806 0.000001000.00000 45 A29 0.01904 -0.03526 0.000001000.00000 46 A30 -0.01768 0.01338 0.000001000.00000 47 D1 0.08496 -0.00166 0.000001000.00000 48 D2 0.13027 -0.15383 0.000001000.00000 49 D3 0.05354 0.10047 0.000001000.00000 50 D4 0.09884 -0.05170 0.000001000.00000 51 D5 -0.00552 0.24179 0.000001000.00000 52 D6 0.03978 0.08962 0.000001000.00000 53 D7 0.00796 0.01456 0.000001000.00000 54 D8 0.06813 0.03111 0.000001000.00000 55 D9 0.12176 -0.00266 0.000001000.00000 56 D10 -0.07536 0.19692 0.000001000.00000 57 D11 -0.01520 0.21347 0.000001000.00000 58 D12 0.03843 0.17969 0.000001000.00000 59 D13 -0.03105 0.15107 0.000001000.00000 60 D14 0.02912 0.16763 0.000001000.00000 61 D15 0.08275 0.13385 0.000001000.00000 62 D16 0.08884 -0.14297 0.000001000.00000 63 D17 0.08644 -0.16646 0.000001000.00000 64 D18 0.00138 -0.05742 0.000001000.00000 65 D19 0.04263 0.01137 0.000001000.00000 66 D20 0.04022 -0.01212 0.000001000.00000 67 D21 -0.04483 0.09693 0.000001000.00000 68 D22 0.04071 0.01464 0.000001000.00000 69 D23 0.06304 0.09329 0.000001000.00000 70 D24 0.10932 0.07061 0.000001000.00000 71 D25 -0.04310 0.08373 0.000001000.00000 72 D26 -0.02077 0.16237 0.000001000.00000 73 D27 0.02551 0.13969 0.000001000.00000 74 D28 -0.01704 0.06786 0.000001000.00000 75 D29 0.00528 0.14651 0.000001000.00000 76 D30 0.05156 0.12383 0.000001000.00000 77 D31 -0.08091 0.06443 0.000001000.00000 78 D32 -0.03562 -0.09528 0.000001000.00000 79 D33 0.00447 0.18229 0.000001000.00000 80 D34 0.04976 0.02258 0.000001000.00000 81 D35 -0.06895 0.09728 0.000001000.00000 82 D36 -0.02367 -0.06243 0.000001000.00000 83 D37 -0.07366 -0.10912 0.000001000.00000 84 D38 0.01071 -0.06615 0.000001000.00000 85 D39 -0.05041 -0.13391 0.000001000.00000 86 D40 -0.11927 0.05304 0.000001000.00000 87 D41 -0.03490 0.09601 0.000001000.00000 88 D42 -0.09601 0.02824 0.000001000.00000 RFO step: Lambda0=4.167210653D-02 Lambda=-1.01195370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.07198450 RMS(Int)= 0.00726104 Iteration 2 RMS(Cart)= 0.01138878 RMS(Int)= 0.00066588 Iteration 3 RMS(Cart)= 0.00002853 RMS(Int)= 0.00066568 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65966 0.00824 0.00000 0.00223 0.00296 2.66261 R2 7.50240 -0.02311 0.00000 0.27048 0.26976 7.77216 R3 2.02891 0.00077 0.00000 0.00102 0.00102 2.02993 R4 2.01826 -0.00077 0.00000 -0.00238 -0.00238 2.01588 R5 2.53526 0.00000 0.00000 0.00731 0.00768 2.54295 R6 2.03657 -0.00102 0.00000 -0.00144 -0.00144 2.03512 R7 6.20982 -0.00087 0.00000 0.03950 0.03935 6.24917 R8 2.02352 -0.00029 0.00000 -0.00082 -0.00082 2.02270 R9 2.03033 0.00150 0.00000 0.00201 0.00201 2.03234 R10 2.66683 0.00942 0.00000 0.00292 0.00359 2.67043 R11 2.02372 -0.00066 0.00000 -0.00184 -0.00184 2.02188 R12 2.02788 0.00038 0.00000 -0.00002 -0.00002 2.02785 R13 2.54769 0.00332 0.00000 0.00666 0.00739 2.55508 R14 2.03489 -0.00088 0.00000 -0.00074 -0.00074 2.03415 R15 2.03316 0.00057 0.00000 0.00056 0.00056 2.03372 R16 2.02293 -0.00014 0.00000 -0.00030 -0.00030 2.02263 A1 0.91722 0.00784 0.00000 -0.00475 -0.00376 0.91346 A2 1.97769 -0.00169 0.00000 0.00601 0.00542 1.98310 A3 2.18931 -0.00023 0.00000 0.01040 0.00942 2.19873 A4 2.27987 -0.00595 0.00000 -0.03169 -0.03152 2.24835 A5 1.73898 0.00214 0.00000 -0.01861 -0.01985 1.71913 A6 2.07557 0.00059 0.00000 0.00728 0.00540 2.08097 A7 2.17111 -0.00058 0.00000 0.00732 0.00790 2.17902 A8 2.04112 -0.00127 0.00000 -0.01079 -0.01178 2.02935 A9 2.06831 0.00227 0.00000 -0.00010 -0.00087 2.06744 A10 1.12593 -0.01302 0.00000 0.03016 0.02937 1.15529 A11 2.23805 0.00464 0.00000 -0.00232 -0.00211 2.23594 A12 2.03183 -0.00261 0.00000 0.00302 0.00335 2.03518 A13 2.39242 0.00761 0.00000 -0.00496 -0.00540 2.38702 A14 1.39298 -0.00048 0.00000 -0.03827 -0.03768 1.35530 A15 1.99038 -0.00060 0.00000 0.00265 0.00208 1.99247 A16 0.98634 0.00229 0.00000 0.00258 0.00531 0.99165 A17 1.84327 0.00603 0.00000 0.02690 0.02542 1.86869 A18 2.18082 -0.00658 0.00000 -0.07555 -0.07598 2.10484 A19 2.12820 0.00038 0.00000 0.01329 0.01237 2.14056 A20 2.03772 -0.00110 0.00000 0.00593 0.00545 2.04316 A21 2.04228 -0.00019 0.00000 0.00503 0.00416 2.04644 A22 2.14327 0.00300 0.00000 0.01463 0.01339 2.15666 A23 2.05416 -0.00148 0.00000 -0.01085 -0.01138 2.04278 A24 2.08170 -0.00107 0.00000 -0.00965 -0.00998 2.07172 A25 0.87050 -0.01024 0.00000 -0.02796 -0.02863 0.84187 A26 1.54669 0.00081 0.00000 0.01413 0.01489 1.56158 A27 2.35389 0.00539 0.00000 0.00040 -0.00056 2.35332 A28 2.01897 -0.00207 0.00000 0.00773 0.00763 2.02661 A29 2.25408 0.00414 0.00000 -0.01575 -0.01554 2.23854 A30 2.00813 -0.00178 0.00000 0.00894 0.00874 2.01687 D1 1.28364 0.00227 0.00000 0.05786 0.05668 1.34032 D2 -1.93723 0.00856 0.00000 0.00415 0.00322 -1.93401 D3 -2.83071 -0.00416 0.00000 0.01414 0.01341 -2.81730 D4 0.23160 0.00213 0.00000 -0.03957 -0.04005 0.19156 D5 0.00315 -0.00899 0.00000 0.10259 0.10228 0.10543 D6 3.06547 -0.00270 0.00000 0.04889 0.04882 3.11429 D7 -2.38477 0.00150 0.00000 0.12200 0.12190 -2.26288 D8 1.70004 -0.00119 0.00000 0.10777 0.10796 1.80800 D9 -0.48184 -0.00298 0.00000 0.07663 0.07648 -0.40536 D10 2.32787 -0.00721 0.00000 0.09264 0.09296 2.42083 D11 0.12950 -0.00990 0.00000 0.07841 0.07902 0.20852 D12 -2.05238 -0.01169 0.00000 0.04726 0.04754 -2.00484 D13 -0.15697 -0.00354 0.00000 0.15302 0.15291 -0.00405 D14 -2.35534 -0.00623 0.00000 0.13878 0.13898 -2.21636 D15 1.74597 -0.00803 0.00000 0.10764 0.10750 1.85346 D16 -1.00230 0.01012 0.00000 -0.03199 -0.03286 -1.03516 D17 2.99310 0.00837 0.00000 -0.04453 -0.04471 2.94839 D18 0.09543 0.00107 0.00000 -0.06252 -0.06320 0.03223 D19 2.21971 0.00389 0.00000 0.02293 0.02212 2.24183 D20 -0.06808 0.00214 0.00000 0.01039 0.01027 -0.05781 D21 -2.96574 -0.00516 0.00000 -0.00760 -0.00822 -2.97396 D22 -2.60584 0.00161 0.00000 0.09581 0.09617 -2.50966 D23 -0.54155 -0.00164 0.00000 0.09549 0.09589 -0.44566 D24 1.90917 -0.00177 0.00000 0.04600 0.04616 1.95534 D25 -0.51831 -0.00368 0.00000 0.12121 0.12108 -0.39723 D26 1.54598 -0.00693 0.00000 0.12089 0.12080 1.66677 D27 -2.28648 -0.00706 0.00000 0.07140 0.07107 -2.21541 D28 1.47992 -0.00287 0.00000 0.08164 0.08219 1.56211 D29 -2.73898 -0.00613 0.00000 0.08133 0.08190 -2.65708 D30 -0.28825 -0.00626 0.00000 0.03184 0.03218 -0.25608 D31 1.62591 0.00324 0.00000 0.14462 0.14461 1.77052 D32 -1.61311 0.00849 0.00000 0.07375 0.07349 -1.53961 D33 0.08726 -0.00619 0.00000 0.11539 0.11492 0.20218 D34 3.13143 -0.00093 0.00000 0.04453 0.04380 -3.10795 D35 -2.63560 -0.00372 0.00000 0.04994 0.05008 -2.58552 D36 0.40857 0.00153 0.00000 -0.02092 -0.02104 0.38753 D37 -1.00494 0.00734 0.00000 -0.04669 -0.04754 -1.05248 D38 0.11004 0.00137 0.00000 -0.05948 -0.06020 0.04984 D39 -3.10345 0.00659 0.00000 -0.04252 -0.04301 3.13673 D40 2.23555 0.00203 0.00000 0.02528 0.02474 2.26028 D41 -2.93267 -0.00394 0.00000 0.01250 0.01208 -2.92059 D42 0.13703 0.00127 0.00000 0.02945 0.02927 0.16630 Item Value Threshold Converged? Maximum Force 0.023111 0.000450 NO RMS Force 0.005457 0.000300 NO Maximum Displacement 0.199496 0.001800 NO RMS Displacement 0.078299 0.001200 NO Predicted change in Energy= 1.491458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015867 -0.048234 0.041039 2 6 0 1.123902 -1.034446 -0.424844 3 6 0 0.289648 -0.884731 -1.470038 4 6 0 -0.198391 1.312392 0.952807 5 6 0 -1.249318 0.759944 0.186460 6 6 0 -2.050895 -0.236499 0.625463 7 1 0 2.803697 -0.437605 0.658779 8 1 0 1.213698 -2.009019 0.024541 9 1 0 -1.508873 1.268039 -0.726319 10 1 0 -1.880443 -0.572259 1.633638 11 1 0 -2.865882 -0.705487 0.114135 12 1 0 2.078219 0.956909 -0.310766 13 1 0 -0.286319 -1.636695 -1.968536 14 1 0 0.339455 0.052174 -1.995736 15 1 0 0.152769 0.864160 1.858638 16 1 0 0.022865 2.351358 0.800741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408994 0.000000 3 C 2.441908 1.345669 0.000000 4 C 2.754191 3.025563 3.306919 0.000000 5 C 3.366858 3.037384 2.795954 1.413129 0.000000 6 C 4.112852 3.437907 3.207721 2.436798 1.352090 7 H 1.074192 2.086186 3.324490 3.487331 4.252545 8 H 2.118590 1.076941 2.086063 3.726586 3.709423 9 H 3.839949 3.510531 2.902105 2.130445 1.076427 10 H 4.241723 3.671112 3.799966 2.616245 2.065771 11 H 4.926338 4.039442 3.535407 3.448291 2.183117 12 H 1.066756 2.211161 2.816831 2.627915 3.370242 13 H 3.444076 2.175870 1.070368 4.151998 3.363815 14 H 2.639866 2.064897 1.075467 3.251358 2.790540 15 H 2.758127 3.124435 3.762638 1.069932 2.184694 16 H 3.210490 3.765370 3.962308 1.073093 2.128001 6 7 8 9 10 6 C 0.000000 7 H 4.858870 0.000000 8 H 3.763045 2.323725 0.000000 9 H 2.093976 4.840039 4.326118 0.000000 10 H 1.076200 4.786403 3.771894 3.015652 0.000000 11 H 1.070332 5.701976 4.283713 2.538236 1.815965 12 H 4.398901 1.846891 3.107500 3.624461 4.667984 13 H 3.435565 4.229515 2.522108 3.387509 4.080431 14 H 3.559183 3.654972 3.015681 2.550698 4.300025 15 H 2.754688 3.187738 3.569963 3.099383 2.499575 16 H 3.320874 3.941001 4.586224 2.419032 3.586619 11 12 13 14 15 11 H 0.000000 12 H 5.233377 0.000000 13 H 3.443663 3.881498 0.000000 14 H 3.911495 2.584757 1.801281 0.000000 15 H 3.823524 2.902115 4.592856 3.943395 0.000000 16 H 4.261524 2.721105 4.865085 3.634110 1.829693 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 -1.820532 -0.872867 0.146934 2 6 0 -1.453619 0.462217 0.408065 3 6 0 -0.981874 1.323937 -0.511566 4 6 0 0.866329 -1.395464 -0.158413 5 6 0 1.411942 -0.117509 -0.415453 6 6 0 1.976219 0.659671 0.536246 7 1 0 -2.454774 -1.300369 0.901167 8 1 0 -1.684141 0.836364 1.391261 9 1 0 1.512705 0.173160 -1.446983 10 1 0 2.036802 0.232517 1.522185 11 1 0 2.413142 1.630519 0.425971 12 1 0 -1.687844 -1.390086 -0.776563 13 1 0 -0.840748 2.380618 -0.415670 14 1 0 -0.912324 0.960413 -1.521340 15 1 0 0.698504 -1.762734 0.832396 16 1 0 0.927884 -2.120312 -0.947295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7595839 2.4418124 1.8965004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6381775613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.519750387 A.U. after 14 cycles Convg = 0.2976D-08 -V/T = 2.0025 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 -0.035676636 0.001867206 0.014641642 2 6 0.014149448 -0.010144212 -0.022986152 3 6 0.002181842 0.007546875 -0.008140279 4 6 0.017317756 -0.009014933 -0.002345784 5 6 -0.016600047 0.011779509 0.014055350 6 6 0.022795414 -0.001788089 0.003690665 7 1 -0.002466656 0.013095805 0.011568277 8 1 -0.002335375 0.001702939 0.003303051 9 1 0.004090221 -0.004266673 -0.003219614 10 1 -0.000153088 -0.007945085 -0.002555138 11 1 -0.000193458 0.007440507 -0.006578258 12 1 0.004614388 -0.005142226 -0.013926941 13 1 0.000909392 -0.006491350 0.008889931 14 1 -0.007234228 0.001269132 0.000403880 15 1 -0.010556029 0.002194613 0.004933056 16 1 0.009157055 -0.002104016 -0.001733687 ------------------------------------------------------------------- Cartesian Forces: Max 0.035676636 RMS 0.010387417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022272394 RMS 0.004988277 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 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00393 0.00678 0.01130 0.01362 0.01965 Eigenvalues --- 0.02128 0.02421 0.02475 0.02666 0.02908 Eigenvalues --- 0.03125 0.03415 0.03676 0.04411 0.05404 Eigenvalues --- 0.06705 0.07766 0.09168 0.10578 0.10735 Eigenvalues --- 0.11855 0.12260 0.13512 0.13744 0.14991 Eigenvalues --- 0.15849 0.16023 0.22246 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37233 0.37285 0.38711 0.41206 Eigenvalues --- 0.43569 0.455671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 D14 D8 D13 D25 1 0.42455 0.25361 0.24039 0.22403 0.22238 D31 D15 D7 D9 D26 1 0.22191 0.21645 0.21082 0.20324 0.19895 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02872 -0.01054 -0.02479 -0.00393 2 R2 -0.62618 0.42455 -0.03073 0.00678 3 R3 0.00029 -0.00187 -0.00151 0.01130 4 R4 -0.00023 0.00015 0.00842 0.01362 5 R5 -0.04696 -0.00416 0.00083 0.01965 6 R6 0.00048 0.00099 -0.00460 0.02128 7 R7 0.61976 0.09632 0.00153 0.02421 8 R8 0.00003 -0.00057 0.00220 0.02475 9 R9 0.00038 -0.00092 -0.00106 0.02666 10 R10 -0.02933 -0.01069 -0.00120 0.02908 11 R11 0.00000 0.00000 -0.00059 0.03125 12 R12 0.00021 -0.00170 0.00453 0.03415 13 R13 0.04701 -0.00665 -0.00616 0.03676 14 R14 0.00045 0.00151 -0.00412 0.04411 15 R15 0.00043 -0.00093 0.00380 0.05404 16 R16 0.00002 -0.00013 0.00464 0.06705 17 A1 0.07802 0.00040 0.00425 0.07766 18 A2 0.00062 0.00627 -0.00970 0.09168 19 A3 0.00206 0.00108 0.00180 0.10578 20 A4 -0.02934 -0.05260 0.00093 0.10735 21 A5 0.00751 -0.01363 -0.00215 0.11855 22 A6 -0.01302 0.01005 0.00252 0.12260 23 A7 0.04547 0.00286 -0.00876 0.13512 24 A8 -0.01909 -0.00241 -0.00602 0.13744 25 A9 -0.02121 -0.00659 -0.00991 0.14991 26 A10 -0.08138 0.07998 -0.00302 0.15849 27 A11 -0.00566 -0.01119 0.00406 0.16023 28 A12 -0.00131 -0.00329 0.00308 0.22246 29 A13 0.04434 -0.02766 0.00046 0.37226 30 A14 -0.01851 -0.05437 -0.00016 0.37230 31 A15 0.02200 0.01248 0.00001 0.37230 32 A16 -0.10082 0.01194 0.00001 0.37230 33 A17 -0.01070 0.05664 0.00000 0.37230 34 A18 0.03076 -0.12661 -0.00024 0.37230 35 A19 0.00990 0.00780 0.00008 0.37231 36 A20 -0.00079 0.00953 -0.00005 0.37233 37 A21 0.01422 0.00645 0.00032 0.37233 38 A22 -0.01283 -0.00279 -0.00025 0.37285 39 A23 0.00763 0.00322 0.00231 0.38711 40 A24 0.01135 -0.00806 -0.00512 0.41206 41 A25 0.08671 -0.01428 -0.00122 0.43569 42 A26 -0.00228 0.03555 0.00274 0.45567 43 A27 -0.03722 -0.03558 0.000001000.00000 44 A28 -0.00390 0.00040 0.000001000.00000 45 A29 0.01743 -0.01242 0.000001000.00000 46 A30 -0.01608 0.01215 0.000001000.00000 47 D1 0.08970 0.08127 0.000001000.00000 48 D2 0.13386 0.02579 0.000001000.00000 49 D3 0.05506 0.01081 0.000001000.00000 50 D4 0.09921 -0.04467 0.000001000.00000 51 D5 -0.00138 0.10430 0.000001000.00000 52 D6 0.04278 0.04882 0.000001000.00000 53 D7 0.01271 0.21082 0.000001000.00000 54 D8 0.07483 0.24039 0.000001000.00000 55 D9 0.13048 0.20324 0.000001000.00000 56 D10 -0.07126 0.16178 0.000001000.00000 57 D11 -0.00913 0.19135 0.000001000.00000 58 D12 0.04651 0.15420 0.000001000.00000 59 D13 -0.02552 0.22403 0.000001000.00000 60 D14 0.03660 0.25361 0.000001000.00000 61 D15 0.09225 0.21645 0.000001000.00000 62 D16 0.09044 -0.05410 0.000001000.00000 63 D17 0.08801 -0.07019 0.000001000.00000 64 D18 -0.00009 -0.06049 0.000001000.00000 65 D19 0.04510 0.00218 0.000001000.00000 66 D20 0.04268 -0.01391 0.000001000.00000 67 D21 -0.04543 -0.00421 0.000001000.00000 68 D22 0.05093 0.16419 0.000001000.00000 69 D23 0.06924 0.14076 0.000001000.00000 70 D24 0.11294 0.08024 0.000001000.00000 71 D25 -0.03123 0.22238 0.000001000.00000 72 D26 -0.01293 0.19895 0.000001000.00000 73 D27 0.03077 0.13843 0.000001000.00000 74 D28 -0.00962 0.17764 0.000001000.00000 75 D29 0.00868 0.15422 0.000001000.00000 76 D30 0.05238 0.09370 0.000001000.00000 77 D31 -0.07675 0.22191 0.000001000.00000 78 D32 -0.03275 0.16819 0.000001000.00000 79 D33 0.00901 0.14252 0.000001000.00000 80 D34 0.05300 0.08880 0.000001000.00000 81 D35 -0.06886 0.06465 0.000001000.00000 82 D36 -0.02486 0.01093 0.000001000.00000 83 D37 -0.07740 -0.08756 0.000001000.00000 84 D38 0.01046 -0.04287 0.000001000.00000 85 D39 -0.04961 -0.03934 0.000001000.00000 86 D40 -0.12169 -0.03403 0.000001000.00000 87 D41 -0.03382 0.01065 0.000001000.00000 88 D42 -0.09390 0.01419 0.000001000.00000 RFO step: Lambda0=2.289885763D-02 Lambda=-3.11385074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.12369417 RMS(Int)= 0.00771117 Iteration 2 RMS(Cart)= 0.01114085 RMS(Int)= 0.00259158 Iteration 3 RMS(Cart)= 0.00010423 RMS(Int)= 0.00259057 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00259057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66261 0.00456 0.00000 0.00662 0.00684 2.66945 R2 7.77216 -0.02227 0.00000 0.04833 0.04653 7.81870 R3 2.02993 0.00010 0.00000 -0.00201 -0.00201 2.02792 R4 2.01588 0.00002 0.00000 0.00154 0.00154 2.01742 R5 2.54295 -0.00357 0.00000 -0.01872 -0.01960 2.52335 R6 2.03512 -0.00036 0.00000 0.00002 0.00002 2.03514 R7 6.24917 0.00044 0.00000 0.10052 0.10215 6.35132 R8 2.02270 -0.00007 0.00000 -0.00044 -0.00044 2.02226 R9 2.03234 0.00057 0.00000 0.00045 0.00045 2.03279 R10 2.67043 0.00558 0.00000 0.00853 0.00872 2.67915 R11 2.02188 -0.00021 0.00000 0.00137 0.00137 2.02325 R12 2.02785 0.00010 0.00000 -0.00209 -0.00209 2.02577 R13 2.55508 -0.00081 0.00000 -0.01540 -0.01349 2.54159 R14 2.03415 -0.00027 0.00000 -0.00048 -0.00048 2.03368 R15 2.03372 0.00006 0.00000 0.00083 0.00083 2.03455 R16 2.02263 0.00003 0.00000 -0.00047 -0.00047 2.02217 A1 0.91346 0.00863 0.00000 0.08680 0.09101 1.00447 A2 1.98310 -0.00148 0.00000 0.02765 0.03981 2.02292 A3 2.19873 -0.00033 0.00000 -0.01313 -0.01898 2.17975 A4 2.24835 -0.00583 0.00000 -0.12074 -0.12655 2.12180 A5 1.71913 0.00137 0.00000 0.02401 0.02379 1.74291 A6 2.08097 0.00077 0.00000 -0.00995 -0.01616 2.06481 A7 2.17902 -0.00160 0.00000 -0.02168 -0.02089 2.15812 A8 2.02935 0.00033 0.00000 0.01435 0.01337 2.04272 A9 2.06744 0.00195 0.00000 0.01228 0.01171 2.07915 A10 1.15529 -0.01031 0.00000 -0.02119 -0.02227 1.13303 A11 2.23594 0.00340 0.00000 0.02387 0.02374 2.25968 A12 2.03518 -0.00230 0.00000 -0.01777 -0.01908 2.01611 A13 2.38702 0.00573 0.00000 0.00911 0.00822 2.39525 A14 1.35530 -0.00023 0.00000 -0.05294 -0.05121 1.30408 A15 1.99247 -0.00002 0.00000 0.00712 0.00636 1.99883 A16 0.99165 0.00343 0.00000 0.03605 0.04099 1.03263 A17 1.86869 0.00593 0.00000 0.09840 0.10057 1.96926 A18 2.10484 -0.00710 0.00000 -0.16122 -0.16273 1.94211 A19 2.14056 0.00018 0.00000 -0.01744 -0.02247 2.11809 A20 2.04316 -0.00136 0.00000 0.03603 0.04073 2.08389 A21 2.04644 0.00021 0.00000 -0.00656 -0.00683 2.03961 A22 2.15666 0.00144 0.00000 -0.01737 -0.01809 2.13857 A23 2.04278 0.00003 0.00000 0.01587 0.01576 2.05854 A24 2.07172 -0.00066 0.00000 0.00870 0.00849 2.08020 A25 0.84187 -0.00789 0.00000 -0.05396 -0.05536 0.78651 A26 1.56158 0.00125 0.00000 0.02074 0.02075 1.58233 A27 2.35332 0.00329 0.00000 -0.02396 -0.02274 2.33058 A28 2.02661 -0.00135 0.00000 -0.01409 -0.01424 2.01236 A29 2.23854 0.00314 0.00000 0.01140 0.01025 2.24879 A30 2.01687 -0.00160 0.00000 0.00539 0.00513 2.02200 D1 1.34032 0.00184 0.00000 0.09350 0.08893 1.42925 D2 -1.93401 0.00809 0.00000 0.13901 0.13495 -1.79907 D3 -2.81730 -0.00427 0.00000 -0.07355 -0.07506 -2.89236 D4 0.19156 0.00199 0.00000 -0.02805 -0.02904 0.16251 D5 0.10543 -0.00972 0.00000 -0.04995 -0.04975 0.05568 D6 3.11429 -0.00346 0.00000 -0.00445 -0.00374 3.11055 D7 -2.26288 0.00152 0.00000 0.20953 0.20506 -2.05782 D8 1.80800 -0.00040 0.00000 0.21735 0.21275 2.02075 D9 -0.40536 -0.00182 0.00000 0.20073 0.19615 -0.20921 D10 2.42083 -0.00739 0.00000 0.01005 0.01507 2.43590 D11 0.20852 -0.00931 0.00000 0.01786 0.02276 0.23128 D12 -2.00484 -0.01073 0.00000 0.00125 0.00616 -1.99868 D13 -0.00405 -0.00392 0.00000 0.13263 0.13266 0.12861 D14 -2.21636 -0.00584 0.00000 0.14045 0.14035 -2.07601 D15 1.85346 -0.00727 0.00000 0.12383 0.12375 1.97721 D16 -1.03516 0.00853 0.00000 0.03696 0.03478 -1.00038 D17 2.94839 0.00763 0.00000 0.03667 0.03659 2.98498 D18 0.03223 0.00160 0.00000 -0.03862 -0.03922 -0.00699 D19 2.24183 0.00227 0.00000 -0.00952 -0.01219 2.22964 D20 -0.05781 0.00137 0.00000 -0.00981 -0.01038 -0.06818 D21 -2.97396 -0.00466 0.00000 -0.08510 -0.08619 -3.06015 D22 -2.50966 0.00114 0.00000 0.15981 0.15896 -2.35070 D23 -0.44566 -0.00209 0.00000 0.08205 0.08410 -0.36156 D24 1.95534 -0.00238 0.00000 0.01319 0.01541 1.97074 D25 -0.39723 -0.00323 0.00000 0.17525 0.17310 -0.22413 D26 1.66677 -0.00645 0.00000 0.09749 0.09825 1.76502 D27 -2.21541 -0.00674 0.00000 0.02863 0.02955 -2.18586 D28 1.56211 -0.00237 0.00000 0.13146 0.12969 1.69179 D29 -2.65708 -0.00559 0.00000 0.05370 0.05483 -2.60225 D30 -0.25608 -0.00588 0.00000 -0.01516 -0.01387 -0.26995 D31 1.77052 0.00333 0.00000 0.19927 0.19992 1.97044 D32 -1.53961 0.00896 0.00000 0.25034 0.25115 -1.28846 D33 0.20218 -0.00680 0.00000 0.03121 0.03130 0.23348 D34 -3.10795 -0.00117 0.00000 0.08228 0.08252 -3.02543 D35 -2.58552 -0.00369 0.00000 -0.00682 -0.00718 -2.59270 D36 0.38753 0.00194 0.00000 0.04425 0.04404 0.43158 D37 -1.05248 0.00621 0.00000 -0.01057 -0.01004 -1.06252 D38 0.04984 0.00210 0.00000 -0.01231 -0.01238 0.03746 D39 3.13673 0.00654 0.00000 0.05082 0.05116 -3.09529 D40 2.26028 0.00043 0.00000 -0.06303 -0.06249 2.19779 D41 -2.92059 -0.00369 0.00000 -0.06477 -0.06483 -2.98542 D42 0.16630 0.00076 0.00000 -0.00164 -0.00129 0.16502 Item Value Threshold Converged? Maximum Force 0.022272 0.000450 NO RMS Force 0.004988 0.000300 NO Maximum Displacement 0.420988 0.001800 NO RMS Displacement 0.130589 0.001200 NO Predicted change in Energy=-3.719747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965945 -0.063460 0.067535 2 6 0 1.129786 -1.046314 -0.507188 3 6 0 0.394974 -0.843571 -1.603532 4 6 0 -0.202682 1.286855 0.926337 5 6 0 -1.271408 0.688368 0.212451 6 6 0 -2.108251 -0.201629 0.775030 7 1 0 2.674333 -0.416155 0.792378 8 1 0 1.158363 -2.030035 -0.069812 9 1 0 -1.476037 1.045261 -0.781986 10 1 0 -1.932915 -0.402438 1.818142 11 1 0 -2.916514 -0.739999 0.325644 12 1 0 2.056873 0.941193 -0.281910 13 1 0 -0.162702 -1.545365 -2.188061 14 1 0 0.469518 0.138447 -2.036230 15 1 0 0.116444 0.905704 1.874592 16 1 0 0.104273 2.283137 0.676611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412612 0.000000 3 C 2.422600 1.335300 0.000000 4 C 2.695150 3.045348 3.360974 0.000000 5 C 3.326665 3.048399 2.901975 1.417744 0.000000 6 C 4.137477 3.583638 3.512233 2.422741 1.344952 7 H 1.073128 2.114615 3.334449 3.345953 4.138256 8 H 2.130369 1.076949 2.083928 3.721091 3.656935 9 H 3.714592 3.352689 2.782680 2.144335 1.076175 10 H 4.287265 3.898958 4.161913 2.577350 2.050778 11 H 4.935862 4.142461 3.833849 3.440037 2.181609 12 H 1.067570 2.204637 2.773802 2.585523 3.374281 13 H 3.437281 2.178283 1.070136 4.209816 3.461394 14 H 2.589573 2.043914 1.075706 3.247692 2.896516 15 H 2.761411 3.241930 3.903190 1.070656 2.176254 16 H 3.056683 3.679443 3.880703 1.071989 2.156671 6 7 8 9 10 6 C 0.000000 7 H 4.787425 0.000000 8 H 3.837655 2.376162 0.000000 9 H 2.092541 4.673322 4.111533 0.000000 10 H 1.076638 4.720076 3.971076 3.010853 0.000000 11 H 1.070084 5.619634 4.292459 2.547346 1.819056 12 H 4.446507 1.837864 3.111350 3.569645 4.704675 13 H 3.790871 4.266955 2.543049 3.226955 4.526544 14 H 3.829325 3.629024 3.007261 2.486087 4.573885 15 H 2.717442 3.075922 3.672175 3.100465 2.431932 16 H 3.328514 3.728912 4.502411 2.481375 3.558867 11 12 13 14 15 11 H 0.000000 12 H 5.284894 0.000000 13 H 3.814552 3.839648 0.000000 14 H 4.220822 2.498347 1.804987 0.000000 15 H 3.782382 2.901211 4.752980 4.000984 0.000000 16 H 4.288086 2.555821 4.789055 3.477443 1.825548 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 -1.715109 -0.961302 0.217007 2 6 0 -1.487307 0.410685 0.464458 3 6 0 -1.201522 1.297585 -0.491973 4 6 0 0.908571 -1.310720 -0.290975 5 6 0 1.399436 0.012023 -0.430260 6 6 0 2.088504 0.633997 0.542996 7 1 0 -2.163074 -1.514468 1.020088 8 1 0 -1.632513 0.756815 1.473878 9 1 0 1.303912 0.486826 -1.391296 10 1 0 2.273802 0.044280 1.424500 11 1 0 2.469242 1.633876 0.561972 12 1 0 -1.635114 -1.431020 -0.738331 13 1 0 -1.139799 2.364367 -0.434029 14 1 0 -1.145495 0.900655 -1.490197 15 1 0 0.878970 -1.796475 0.662687 16 1 0 0.834628 -1.938458 -1.156791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8024741 2.3247532 1.8557127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7243264018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.526299925 A.U. after 15 cycles Convg = 0.7607D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040615917 0.016888328 0.024297690 2 6 0.009492114 -0.015053537 -0.020127595 3 6 0.003507279 0.011539540 -0.011475839 4 6 0.035262500 -0.015919407 -0.001141622 5 6 -0.020417272 0.005112742 0.005301532 6 6 0.021494964 0.000348049 0.007693293 7 1 -0.003091275 0.008964696 0.007615675 8 1 -0.000830365 0.001767988 0.002356626 9 1 0.003964599 -0.003366344 -0.001115057 10 1 -0.003493976 -0.007539884 -0.000646938 11 1 -0.000412805 0.007013726 -0.007526224 12 1 0.007846294 -0.005754829 -0.014523801 13 1 -0.000216985 -0.007252800 0.009338261 14 1 -0.005849881 0.000261260 -0.003882684 15 1 -0.010476571 0.004511603 0.005229495 16 1 0.003837296 -0.001521132 -0.001392813 ------------------------------------------------------------------- Cartesian Forces: Max 0.040615917 RMS 0.012116798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023217104 RMS 0.006679607 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01492 0.00270 0.01125 0.01430 0.01958 Eigenvalues --- 0.02226 0.02434 0.02715 0.02900 0.02983 Eigenvalues --- 0.03212 0.03498 0.03873 0.04595 0.05383 Eigenvalues --- 0.06604 0.07788 0.09270 0.10157 0.10604 Eigenvalues --- 0.11824 0.12116 0.13354 0.13792 0.14947 Eigenvalues --- 0.15935 0.16019 0.22223 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37233 0.37285 0.38880 0.40836 Eigenvalues --- 0.43712 0.453131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D32 D31 D7 D8 A18 1 0.37916 0.30111 0.28190 0.25692 -0.22263 D2 D22 A4 D9 A1 1 0.21599 0.21397 -0.20079 0.19998 0.17489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02692 0.03363 0.02823 -0.01492 2 R2 -0.61876 -0.06742 -0.03760 0.00270 3 R3 0.00020 -0.00227 0.00076 0.01125 4 R4 -0.00015 0.00211 0.00756 0.01430 5 R5 -0.04519 -0.02167 0.00050 0.01958 6 R6 0.00044 -0.00122 -0.00490 0.02226 7 R7 0.61638 0.07907 0.00444 0.02434 8 R8 0.00001 -0.00091 -0.00510 0.02715 9 R9 0.00036 0.00348 -0.00141 0.02900 10 R10 -0.02554 0.04043 0.00116 0.02983 11 R11 0.00004 0.00216 -0.00240 0.03212 12 R12 0.00013 -0.00290 0.00627 0.03498 13 R13 0.04446 -0.01587 -0.00151 0.03873 14 R14 0.00039 -0.00290 -0.00770 0.04595 15 R15 0.00042 0.00192 0.00646 0.05383 16 R16 0.00001 -0.00079 0.00457 0.06604 17 A1 0.09050 0.17489 0.01178 0.07788 18 A2 0.01000 0.03689 -0.01474 0.09270 19 A3 -0.00318 -0.02237 -0.00039 0.10157 20 A4 -0.04496 -0.20079 0.00078 0.10604 21 A5 0.01203 0.07036 0.00274 0.11824 22 A6 -0.01642 -0.02252 0.00640 0.12116 23 A7 0.05095 -0.03667 -0.00812 0.13354 24 A8 -0.02120 0.01833 -0.01874 0.13792 25 A9 -0.02634 0.02381 -0.01716 0.14947 26 A10 -0.08162 -0.11597 -0.00341 0.15935 27 A11 -0.00942 0.04310 0.00338 0.16019 28 A12 -0.00391 -0.02403 0.00760 0.22223 29 A13 0.04782 0.04435 0.00118 0.37226 30 A14 -0.01897 -0.02381 -0.00026 0.37230 31 A15 0.02341 -0.00380 -0.00018 0.37230 32 A16 -0.09710 0.09801 0.00000 0.37230 33 A17 -0.01746 0.16912 -0.00033 0.37230 34 A18 0.03533 -0.22263 -0.00021 0.37230 35 A19 0.01523 -0.02821 0.00005 0.37231 36 A20 -0.00996 0.03435 0.00033 0.37233 37 A21 0.01495 -0.01349 0.00060 0.37233 38 A22 -0.02525 -0.01357 -0.00002 0.37285 39 A23 0.01163 0.00792 0.01032 0.38880 40 A24 0.01807 0.01340 -0.00871 0.40836 41 A25 0.08572 -0.14040 -0.00110 0.43712 42 A26 0.00041 0.04781 0.00556 0.45313 43 A27 -0.03940 -0.00331 0.000001000.00000 44 A28 -0.00360 -0.01084 0.000001000.00000 45 A29 0.01916 0.00906 0.000001000.00000 46 A30 -0.01516 0.00098 0.000001000.00000 47 D1 0.09402 0.14065 0.000001000.00000 48 D2 0.13871 0.21599 0.000001000.00000 49 D3 0.05840 -0.07502 0.000001000.00000 50 D4 0.10309 0.00032 0.000001000.00000 51 D5 -0.00180 -0.12569 0.000001000.00000 52 D6 0.04290 -0.05035 0.000001000.00000 53 D7 0.00508 0.28190 0.000001000.00000 54 D8 0.07293 0.25692 0.000001000.00000 55 D9 0.12582 0.19998 0.000001000.00000 56 D10 -0.07505 0.04589 0.000001000.00000 57 D11 -0.00721 0.02091 0.000001000.00000 58 D12 0.04568 -0.03603 0.000001000.00000 59 D13 -0.02807 0.16731 0.000001000.00000 60 D14 0.03977 0.14233 0.000001000.00000 61 D15 0.09266 0.08539 0.000001000.00000 62 D16 0.09459 0.08214 0.000001000.00000 63 D17 0.08940 0.09945 0.000001000.00000 64 D18 -0.00011 -0.03191 0.000001000.00000 65 D19 0.04867 0.00566 0.000001000.00000 66 D20 0.04348 0.02297 0.000001000.00000 67 D21 -0.04603 -0.10840 0.000001000.00000 68 D22 0.06715 0.21397 0.000001000.00000 69 D23 0.07431 0.12097 0.000001000.00000 70 D24 0.11302 0.04835 0.000001000.00000 71 D25 -0.02117 0.16911 0.000001000.00000 72 D26 -0.01401 0.07612 0.000001000.00000 73 D27 0.02470 0.00349 0.000001000.00000 74 D28 -0.00184 0.14286 0.000001000.00000 75 D29 0.00532 0.04986 0.000001000.00000 76 D30 0.04403 -0.02277 0.000001000.00000 77 D31 -0.07453 0.30111 0.000001000.00000 78 D32 -0.02896 0.37916 0.000001000.00000 79 D33 0.00567 0.02061 0.000001000.00000 80 D34 0.05124 0.09867 0.000001000.00000 81 D35 -0.07147 0.04990 0.000001000.00000 82 D36 -0.02590 0.12795 0.000001000.00000 83 D37 -0.08555 0.05201 0.000001000.00000 84 D38 0.00906 0.00480 0.000001000.00000 85 D39 -0.04853 0.11990 0.000001000.00000 86 D40 -0.13120 -0.02659 0.000001000.00000 87 D41 -0.03659 -0.07380 0.000001000.00000 88 D42 -0.09419 0.04130 0.000001000.00000 RFO step: Lambda0=2.174301456D-02 Lambda=-4.28005893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.10004481 RMS(Int)= 0.00675300 Iteration 2 RMS(Cart)= 0.00949872 RMS(Int)= 0.00105801 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00105797 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00105797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66945 0.01084 0.00000 0.00455 0.00548 2.67493 R2 7.81870 -0.02322 0.00000 -0.25309 -0.25433 7.56437 R3 2.02792 0.00016 0.00000 0.00143 0.00143 2.02935 R4 2.01742 0.00001 0.00000 -0.00032 -0.00032 2.01709 R5 2.52335 -0.00220 0.00000 0.00353 0.00371 2.52706 R6 2.03514 -0.00068 0.00000 -0.00064 -0.00064 2.03450 R7 6.35132 -0.00078 0.00000 -0.04793 -0.04779 6.30353 R8 2.02226 -0.00023 0.00000 0.00035 0.00035 2.02261 R9 2.03279 0.00139 0.00000 0.00049 0.00049 2.03328 R10 2.67915 0.01278 0.00000 0.00416 0.00498 2.68413 R11 2.02325 -0.00010 0.00000 -0.00032 -0.00032 2.02292 R12 2.02577 0.00001 0.00000 0.00137 0.00137 2.02713 R13 2.54159 0.00054 0.00000 0.00468 0.00601 2.54760 R14 2.03368 -0.00084 0.00000 -0.00068 -0.00068 2.03300 R15 2.03455 0.00021 0.00000 0.00045 0.00045 2.03500 R16 2.02217 -0.00006 0.00000 0.00011 0.00011 2.02228 A1 1.00447 0.01154 0.00000 -0.02027 -0.01902 0.98545 A2 2.02292 -0.00338 0.00000 -0.00971 -0.00876 2.01415 A3 2.17975 0.00098 0.00000 0.00334 0.00261 2.18235 A4 2.12180 -0.00967 0.00000 0.05097 0.05188 2.17368 A5 1.74291 0.00469 0.00000 -0.00164 -0.00365 1.73926 A6 2.06481 0.00096 0.00000 -0.00006 -0.00092 2.06389 A7 2.15812 -0.00170 0.00000 -0.00041 0.00046 2.15858 A8 2.04272 -0.00025 0.00000 -0.00017 -0.00091 2.04181 A9 2.07915 0.00240 0.00000 0.00276 0.00227 2.08142 A10 1.13303 -0.01730 0.00000 -0.03208 -0.03388 1.09915 A11 2.25968 0.00550 0.00000 0.00791 0.00869 2.26837 A12 2.01611 -0.00274 0.00000 -0.00140 -0.00109 2.01502 A13 2.39525 0.00995 0.00000 0.01654 0.01590 2.41114 A14 1.30408 0.00371 0.00000 0.02748 0.02910 1.33318 A15 1.99883 -0.00205 0.00000 -0.00783 -0.00880 1.99003 A16 1.03263 0.00649 0.00000 -0.02636 -0.02271 1.00993 A17 1.96926 0.00965 0.00000 -0.05076 -0.05174 1.91752 A18 1.94211 -0.01017 0.00000 0.09061 0.09012 2.03222 A19 2.11809 0.00106 0.00000 0.00345 0.00115 2.11924 A20 2.08389 -0.00354 0.00000 -0.01061 -0.00962 2.07428 A21 2.03961 0.00049 0.00000 -0.00012 0.00041 2.04002 A22 2.13857 0.00459 0.00000 0.00580 0.00484 2.14341 A23 2.05854 -0.00219 0.00000 -0.00265 -0.00246 2.05608 A24 2.08020 -0.00183 0.00000 -0.00017 0.00020 2.08041 A25 0.78651 -0.01407 0.00000 0.02805 0.02580 0.81232 A26 1.58233 0.00334 0.00000 -0.02979 -0.02854 1.55379 A27 2.33058 0.00756 0.00000 0.02399 0.02354 2.35412 A28 2.01236 -0.00118 0.00000 -0.00338 -0.00325 2.00912 A29 2.24879 0.00504 0.00000 0.01473 0.01449 2.26329 A30 2.02200 -0.00390 0.00000 -0.01123 -0.01124 2.01076 D1 1.42925 0.00483 0.00000 -0.06531 -0.06796 1.36129 D2 -1.79907 0.01100 0.00000 -0.03547 -0.03796 -1.83703 D3 -2.89236 -0.00223 0.00000 -0.00404 -0.00502 -2.89738 D4 0.16251 0.00394 0.00000 0.02580 0.02497 0.18749 D5 0.05568 -0.01088 0.00000 -0.04330 -0.04427 0.01141 D6 3.11055 -0.00471 0.00000 -0.01347 -0.01427 3.09628 D7 -2.05782 0.00249 0.00000 -0.17069 -0.17088 -2.22869 D8 2.02075 -0.00164 0.00000 -0.18180 -0.18167 1.83908 D9 -0.20921 -0.00524 0.00000 -0.14610 -0.14643 -0.35564 D10 2.43590 -0.00379 0.00000 -0.12212 -0.12153 2.31437 D11 0.23128 -0.00793 0.00000 -0.13323 -0.13232 0.09896 D12 -1.99868 -0.01152 0.00000 -0.09753 -0.09708 -2.09576 D13 0.12861 -0.00213 0.00000 -0.16078 -0.16042 -0.03181 D14 -2.07601 -0.00626 0.00000 -0.17189 -0.17121 -2.24722 D15 1.97721 -0.00986 0.00000 -0.13619 -0.13598 1.84124 D16 -1.00038 0.01112 0.00000 0.03112 0.02917 -0.97121 D17 2.98498 0.00947 0.00000 0.03078 0.03066 3.01564 D18 -0.00699 0.00360 0.00000 0.04298 0.04161 0.03462 D19 2.22964 0.00496 0.00000 0.00084 -0.00131 2.22833 D20 -0.06818 0.00330 0.00000 0.00050 0.00018 -0.06801 D21 -3.06015 -0.00256 0.00000 0.01270 0.01112 -3.04903 D22 -2.35070 0.00238 0.00000 -0.13226 -0.13176 -2.48246 D23 -0.36156 0.00040 0.00000 -0.10967 -0.10819 -0.46975 D24 1.97074 0.00047 0.00000 -0.07119 -0.07074 1.90000 D25 -0.22413 -0.00529 0.00000 -0.15008 -0.15079 -0.37491 D26 1.76502 -0.00727 0.00000 -0.12750 -0.12722 1.63780 D27 -2.18586 -0.00719 0.00000 -0.08901 -0.08977 -2.27564 D28 1.69179 -0.00344 0.00000 -0.13114 -0.13048 1.56131 D29 -2.60225 -0.00541 0.00000 -0.10855 -0.10691 -2.70916 D30 -0.26995 -0.00534 0.00000 -0.07007 -0.06947 -0.33941 D31 1.97044 0.00801 0.00000 -0.17465 -0.17516 1.79528 D32 -1.28846 0.01354 0.00000 -0.14499 -0.14574 -1.43420 D33 0.23348 -0.00711 0.00000 -0.09457 -0.09559 0.13789 D34 -3.02543 -0.00158 0.00000 -0.06491 -0.06616 -3.09159 D35 -2.59270 0.00015 0.00000 -0.06767 -0.06733 -2.66003 D36 0.43158 0.00568 0.00000 -0.03800 -0.03791 0.39367 D37 -1.06252 0.01126 0.00000 0.04462 0.04353 -1.01899 D38 0.03746 0.00411 0.00000 0.02611 0.02504 0.06250 D39 -3.09529 0.00942 0.00000 0.00860 0.00826 -3.08703 D40 2.19779 0.00568 0.00000 0.01476 0.01388 2.21167 D41 -2.98542 -0.00147 0.00000 -0.00375 -0.00461 -2.99003 D42 0.16502 0.00384 0.00000 -0.02127 -0.02139 0.14362 Item Value Threshold Converged? Maximum Force 0.023217 0.000450 NO RMS Force 0.006680 0.000300 NO Maximum Displacement 0.313334 0.001800 NO RMS Displacement 0.103852 0.001200 NO Predicted change in Energy=-1.241509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910402 -0.002251 0.058754 2 6 0 1.097237 -1.039175 -0.458186 3 6 0 0.315785 -0.901977 -1.534652 4 6 0 -0.142733 1.267342 0.957456 5 6 0 -1.225527 0.748375 0.198701 6 6 0 -2.041207 -0.221457 0.658651 7 1 0 2.652471 -0.310494 0.771177 8 1 0 1.163522 -1.998980 0.025008 9 1 0 -1.442125 1.211071 -0.748072 10 1 0 -1.851533 -0.536256 1.670869 11 1 0 -2.852554 -0.720251 0.170666 12 1 0 1.975804 0.983971 -0.344270 13 1 0 -0.253227 -1.634279 -2.069018 14 1 0 0.363104 0.056492 -2.021275 15 1 0 0.152072 0.822792 1.885573 16 1 0 0.178511 2.275077 0.778618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415513 0.000000 3 C 2.427190 1.337262 0.000000 4 C 2.575829 2.976842 3.335684 0.000000 5 C 3.227549 3.003676 2.846721 1.420380 0.000000 6 C 4.002892 3.430134 3.290759 2.431051 1.348133 7 H 1.073885 2.112123 3.335687 3.215188 4.060518 8 H 2.132110 1.076612 2.086771 3.639316 3.644953 9 H 3.655483 3.405290 2.859008 2.144857 1.075817 10 H 4.127497 3.671655 3.886694 2.584942 2.051692 11 H 4.818070 4.012233 3.602708 3.451477 2.192000 12 H 1.067398 2.208615 2.780194 2.502597 3.255587 13 H 3.445609 2.184647 1.070321 4.194182 3.430009 14 H 2.593087 2.045162 1.075967 3.254976 2.816158 15 H 2.666400 3.139023 3.834002 1.070484 2.179186 16 H 2.950233 3.654861 3.932396 1.072712 2.153705 6 7 8 9 10 6 C 0.000000 7 H 4.695871 0.000000 8 H 3.719057 2.371650 0.000000 9 H 2.095210 4.624824 4.206124 0.000000 10 H 1.076876 4.598529 3.733495 3.011983 0.000000 11 H 1.070144 5.552821 4.217254 2.561912 1.812872 12 H 4.312226 1.837863 3.113545 3.449185 4.584800 13 H 3.554310 4.273430 2.554433 3.354757 4.212718 14 H 3.611090 3.629555 3.008805 2.492579 4.346021 15 H 2.721446 2.962805 3.528049 3.102952 2.430544 16 H 3.342786 3.578507 4.450364 2.467661 3.580612 11 12 13 14 15 11 H 0.000000 12 H 5.146123 0.000000 13 H 3.550794 3.846892 0.000000 14 H 3.968424 2.504669 1.800237 0.000000 15 H 3.788095 2.885166 4.673356 3.986880 0.000000 16 H 4.304526 2.481551 4.855770 3.577093 1.826248 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 -1.669331 -0.938681 0.151681 2 6 0 -1.445422 0.428231 0.443384 3 6 0 -1.094823 1.334712 -0.475116 4 6 0 0.849092 -1.360605 -0.186583 5 6 0 1.381677 -0.068721 -0.441272 6 6 0 1.974943 0.677713 0.511793 7 1 0 -2.165856 -1.498732 0.921768 8 1 0 -1.621432 0.746765 1.456622 9 1 0 1.376425 0.284872 -1.457307 10 1 0 2.071789 0.200088 1.472083 11 1 0 2.369529 1.670822 0.454833 12 1 0 -1.573442 -1.382909 -0.814138 13 1 0 -1.001475 2.397666 -0.391433 14 1 0 -1.020974 0.966594 -1.483451 15 1 0 0.783967 -1.751309 0.807924 16 1 0 0.804653 -2.069754 -0.990227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7166709 2.5283836 1.9428023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9482277115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.539484411 A.U. after 14 cycles Convg = 0.2957D-08 -V/T = 2.0025 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 -0.042857245 0.016841164 0.024153148 2 6 0.007902651 -0.014760859 -0.021996779 3 6 0.005531029 0.011492019 -0.009362186 4 6 0.035177416 -0.017780191 -0.004675103 5 6 -0.021976767 0.002608731 0.007478288 6 6 0.023900279 0.002882698 0.008231929 7 1 -0.003365137 0.009993182 0.007518218 8 1 -0.000835439 0.001591774 0.002247448 9 1 0.003575393 -0.002700270 -0.001427161 10 1 -0.002313520 -0.007781726 -0.001585951 11 1 -0.000343049 0.008816010 -0.007940752 12 1 0.008863330 -0.006864625 -0.015637650 13 1 0.000921025 -0.007604467 0.010171521 14 1 -0.006255582 0.000129564 -0.002881379 15 1 -0.011235244 0.004697777 0.005966444 16 1 0.003310859 -0.001560782 -0.000260035 ------------------------------------------------------------------- Cartesian Forces: Max 0.042857245 RMS 0.012641933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024209169 RMS 0.006756284 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 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03724 -0.00329 0.01132 0.01209 0.01953 Eigenvalues --- 0.02136 0.02427 0.02591 0.02818 0.02882 Eigenvalues --- 0.03238 0.03669 0.03704 0.04700 0.05636 Eigenvalues --- 0.06556 0.08270 0.08970 0.10285 0.10719 Eigenvalues --- 0.11683 0.12094 0.13423 0.13751 0.14836 Eigenvalues --- 0.15975 0.16035 0.22581 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37234 0.37284 0.38639 0.40934 Eigenvalues --- 0.43603 0.453721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D32 D12 D2 A18 D31 1 0.31782 -0.27268 0.22700 -0.22662 0.22066 A4 A10 A1 A25 R2 1 -0.21863 -0.21854 0.21617 -0.20759 -0.20142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02694 0.06518 0.05438 -0.03724 2 R2 -0.62955 -0.20142 -0.01922 -0.00329 3 R3 0.00022 -0.00286 -0.00015 0.01132 4 R4 -0.00015 0.00194 -0.00651 0.01209 5 R5 -0.04541 -0.04254 0.00067 0.01953 6 R6 0.00038 -0.00247 -0.00087 0.02136 7 R7 0.61887 0.06419 0.00151 0.02427 8 R8 0.00002 -0.00259 0.00017 0.02591 9 R9 0.00034 0.00710 -0.00038 0.02818 10 R10 -0.02691 0.07137 0.00094 0.02882 11 R11 0.00003 0.00258 -0.00125 0.03238 12 R12 0.00016 -0.00485 0.00074 0.03669 13 R13 0.04587 -0.02972 -0.00063 0.03704 14 R14 0.00034 -0.00431 -0.00089 0.04700 15 R15 0.00040 0.00462 0.00217 0.05636 16 R16 0.00001 -0.00240 0.00226 0.06556 17 A1 0.08253 0.21617 0.00247 0.08270 18 A2 0.00857 0.02228 -0.00946 0.08970 19 A3 -0.00372 -0.01607 0.00058 0.10285 20 A4 -0.03737 -0.21863 -0.00020 0.10719 21 A5 0.01180 0.07042 -0.00406 0.11683 22 A6 -0.01624 -0.02013 -0.00292 0.12094 23 A7 0.04302 -0.05589 -0.00611 0.13423 24 A8 -0.01737 0.01895 -0.01217 0.13751 25 A9 -0.02342 0.04155 -0.01191 0.14836 26 A10 -0.08078 -0.21854 -0.00207 0.15975 27 A11 -0.00762 0.08824 0.00040 0.16035 28 A12 -0.00407 -0.05361 0.00526 0.22581 29 A13 0.04562 0.10936 0.00099 0.37223 30 A14 -0.01668 0.00955 -0.00018 0.37230 31 A15 0.02205 -0.01834 0.00010 0.37230 32 A16 -0.09528 0.13593 0.00001 0.37230 33 A17 -0.01608 0.16508 -0.00015 0.37230 34 A18 0.03376 -0.22662 -0.00027 0.37230 35 A19 0.01283 -0.02156 -0.00005 0.37231 36 A20 -0.00660 0.01515 0.00027 0.37233 37 A21 0.01524 -0.01334 0.00019 0.37234 38 A22 -0.02221 -0.00534 0.00036 0.37284 39 A23 0.00923 -0.00297 0.00592 0.38639 40 A24 0.01629 0.01554 -0.00761 0.40934 41 A25 0.08375 -0.20759 -0.00327 0.43603 42 A26 -0.00040 0.04071 0.00666 0.45372 43 A27 -0.03803 0.05645 0.000001000.00000 44 A28 -0.00264 -0.02629 0.000001000.00000 45 A29 0.01854 0.03681 0.000001000.00000 46 A30 -0.01626 -0.00965 0.000001000.00000 47 D1 0.08865 0.12982 0.000001000.00000 48 D2 0.13397 0.22700 0.000001000.00000 49 D3 0.05576 -0.10322 0.000001000.00000 50 D4 0.10108 -0.00604 0.000001000.00000 51 D5 -0.00353 -0.17543 0.000001000.00000 52 D6 0.04179 -0.07825 0.000001000.00000 53 D7 0.00150 0.14084 0.000001000.00000 54 D8 0.06657 0.07837 0.000001000.00000 55 D9 0.11912 0.00482 0.000001000.00000 56 D10 -0.07896 -0.13666 0.000001000.00000 57 D11 -0.01388 -0.19913 0.000001000.00000 58 D12 0.03866 -0.27268 0.000001000.00000 59 D13 -0.03351 0.01389 0.000001000.00000 60 D14 0.03157 -0.04858 0.000001000.00000 61 D15 0.08411 -0.12213 0.000001000.00000 62 D16 0.09297 0.11515 0.000001000.00000 63 D17 0.08780 0.11283 0.000001000.00000 64 D18 0.00115 -0.01645 0.000001000.00000 65 D19 0.04643 0.01667 0.000001000.00000 66 D20 0.04126 0.01435 0.000001000.00000 67 D21 -0.04539 -0.11493 0.000001000.00000 68 D22 0.05471 0.09786 0.000001000.00000 69 D23 0.06857 -0.00025 0.000001000.00000 70 D24 0.10903 -0.07472 0.000001000.00000 71 D25 -0.03391 0.02043 0.000001000.00000 72 D26 -0.02005 -0.07769 0.000001000.00000 73 D27 0.02040 -0.15216 0.000001000.00000 74 D28 -0.01139 0.02164 0.000001000.00000 75 D29 0.00247 -0.07648 0.000001000.00000 76 D30 0.04292 -0.15094 0.000001000.00000 77 D31 -0.07812 0.22066 0.000001000.00000 78 D32 -0.03309 0.31782 0.000001000.00000 79 D33 0.00352 -0.08341 0.000001000.00000 80 D34 0.04856 0.01375 0.000001000.00000 81 D35 -0.07118 -0.01489 0.000001000.00000 82 D36 -0.02614 0.08226 0.000001000.00000 83 D37 -0.08098 0.12019 0.000001000.00000 84 D38 0.00856 0.01015 0.000001000.00000 85 D39 -0.05043 0.15101 0.000001000.00000 86 D40 -0.12624 0.02264 0.000001000.00000 87 D41 -0.03671 -0.08739 0.000001000.00000 88 D42 -0.09569 0.05347 0.000001000.00000 RFO step: Lambda0=3.886461567D-02 Lambda=-2.33548691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.10971831 RMS(Int)= 0.00465324 Iteration 2 RMS(Cart)= 0.00543994 RMS(Int)= 0.00196260 Iteration 3 RMS(Cart)= 0.00001658 RMS(Int)= 0.00196253 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00196253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67493 0.01078 0.00000 -0.01555 -0.01584 2.65909 R2 7.56437 -0.02421 0.00000 -0.14451 -0.14590 7.41847 R3 2.02935 -0.00021 0.00000 0.00107 0.00107 2.03042 R4 2.01709 0.00010 0.00000 -0.00040 -0.00040 2.01669 R5 2.52706 -0.00582 0.00000 0.00783 0.00677 2.53383 R6 2.03450 -0.00046 0.00000 0.00076 0.00076 2.03526 R7 6.30353 -0.00153 0.00000 -0.07280 -0.07073 6.23280 R8 2.02261 -0.00036 0.00000 0.00082 0.00082 2.02343 R9 2.03328 0.00114 0.00000 -0.00214 -0.00214 2.03114 R10 2.68413 0.01187 0.00000 -0.01784 -0.01849 2.66564 R11 2.02292 0.00013 0.00000 -0.00045 -0.00045 2.02247 R12 2.02713 -0.00043 0.00000 0.00167 0.00167 2.02881 R13 2.54760 -0.00411 0.00000 0.00441 0.00543 2.55303 R14 2.03300 -0.00063 0.00000 0.00114 0.00114 2.03414 R15 2.03500 0.00038 0.00000 -0.00103 -0.00103 2.03397 R16 2.02228 -0.00023 0.00000 0.00059 0.00059 2.02287 A1 0.98545 0.01246 0.00000 -0.07857 -0.07609 0.90935 A2 2.01415 -0.00419 0.00000 -0.02987 -0.02140 1.99275 A3 2.18235 0.00110 0.00000 0.01166 0.00770 2.19006 A4 2.17368 -0.00942 0.00000 0.10775 0.10328 2.27696 A5 1.73926 0.00461 0.00000 -0.01621 -0.01681 1.72245 A6 2.06389 0.00111 0.00000 0.01238 0.00796 2.07184 A7 2.15858 -0.00263 0.00000 0.01410 0.01298 2.17156 A8 2.04181 0.00012 0.00000 -0.00476 -0.00435 2.03746 A9 2.08142 0.00278 0.00000 -0.01006 -0.00942 2.07201 A10 1.09915 -0.01699 0.00000 0.05077 0.05074 1.14989 A11 2.26837 0.00576 0.00000 -0.02584 -0.02537 2.24300 A12 2.01502 -0.00296 0.00000 0.01505 0.01381 2.02883 A13 2.41114 0.00933 0.00000 -0.02711 -0.02795 2.38320 A14 1.33318 0.00351 0.00000 0.01482 0.01606 1.34924 A15 1.99003 -0.00200 0.00000 0.00460 0.00435 1.99438 A16 1.00993 0.00766 0.00000 -0.05988 -0.05604 0.95389 A17 1.91752 0.00873 0.00000 -0.07841 -0.07622 1.84130 A18 2.03222 -0.00923 0.00000 0.13537 0.13193 2.16415 A19 2.11924 0.00114 0.00000 0.01195 0.00739 2.12662 A20 2.07428 -0.00411 0.00000 -0.02384 -0.01907 2.05521 A21 2.04002 0.00036 0.00000 0.00734 0.00688 2.04690 A22 2.14341 0.00236 0.00000 -0.00121 0.00006 2.14347 A23 2.05608 -0.00138 0.00000 0.00306 0.00250 2.05858 A24 2.08041 -0.00060 0.00000 -0.00303 -0.00383 2.07657 A25 0.81232 -0.01426 0.00000 0.08627 0.08580 0.89812 A26 1.55379 0.00265 0.00000 -0.03165 -0.03174 1.52206 A27 2.35412 0.00799 0.00000 -0.00153 -0.00203 2.35209 A28 2.00912 -0.00206 0.00000 0.00158 0.00089 2.01001 A29 2.26329 0.00542 0.00000 0.00326 0.00288 2.26617 A30 2.01076 -0.00332 0.00000 -0.00524 -0.00582 2.00493 D1 1.36129 0.00515 0.00000 -0.08146 -0.08399 1.27731 D2 -1.83703 0.01091 0.00000 -0.09681 -0.09899 -1.93602 D3 -2.89738 -0.00164 0.00000 0.04869 0.04701 -2.85037 D4 0.18749 0.00412 0.00000 0.03333 0.03201 0.21950 D5 0.01141 -0.01156 0.00000 0.02048 0.02056 0.03197 D6 3.09628 -0.00580 0.00000 0.00512 0.00556 3.10184 D7 -2.22869 0.00246 0.00000 -0.13351 -0.13533 -2.36402 D8 1.83908 -0.00161 0.00000 -0.11061 -0.11333 1.72576 D9 -0.35564 -0.00516 0.00000 -0.06285 -0.06550 -0.42114 D10 2.31437 -0.00446 0.00000 0.01211 0.01577 2.33014 D11 0.09896 -0.00852 0.00000 0.03501 0.03777 0.13673 D12 -2.09576 -0.01207 0.00000 0.08277 0.08560 -2.01016 D13 -0.03181 -0.00275 0.00000 -0.08673 -0.08611 -0.11792 D14 -2.24722 -0.00682 0.00000 -0.06383 -0.06411 -2.31133 D15 1.84124 -0.01037 0.00000 -0.01606 -0.01628 1.82496 D16 -0.97121 0.01027 0.00000 -0.01225 -0.01372 -0.98492 D17 3.01564 0.00908 0.00000 -0.00916 -0.00930 3.00635 D18 0.03462 0.00290 0.00000 0.04035 0.04016 0.07478 D19 2.22833 0.00447 0.00000 0.00325 0.00139 2.22972 D20 -0.06801 0.00328 0.00000 0.00634 0.00581 -0.06220 D21 -3.04903 -0.00290 0.00000 0.05585 0.05527 -2.99376 D22 -2.48246 0.00200 0.00000 -0.09627 -0.09844 -2.58090 D23 -0.46975 -0.00044 0.00000 -0.04716 -0.04582 -0.51557 D24 1.90000 0.00008 0.00000 0.01826 0.01961 1.91961 D25 -0.37491 -0.00562 0.00000 -0.08642 -0.08894 -0.46385 D26 1.63780 -0.00806 0.00000 -0.03731 -0.03632 1.60148 D27 -2.27564 -0.00754 0.00000 0.02811 0.02911 -2.24653 D28 1.56131 -0.00320 0.00000 -0.06768 -0.07014 1.49118 D29 -2.70916 -0.00565 0.00000 -0.01857 -0.01752 -2.72668 D30 -0.33941 -0.00513 0.00000 0.04685 0.04791 -0.29150 D31 1.79528 0.00752 0.00000 -0.17402 -0.17276 1.62252 D32 -1.43420 0.01266 0.00000 -0.18999 -0.18856 -1.62277 D33 0.13789 -0.00752 0.00000 -0.03123 -0.03125 0.10664 D34 -3.09159 -0.00238 0.00000 -0.04720 -0.04705 -3.13865 D35 -2.66003 0.00116 0.00000 -0.01723 -0.01680 -2.67683 D36 0.39367 0.00631 0.00000 -0.03320 -0.03260 0.36107 D37 -1.01899 0.01106 0.00000 -0.00927 -0.00663 -1.02562 D38 0.06250 0.00359 0.00000 0.02343 0.02364 0.08614 D39 -3.08703 0.00907 0.00000 -0.04207 -0.04211 -3.12915 D40 2.21167 0.00589 0.00000 0.00661 0.00901 2.22068 D41 -2.99003 -0.00159 0.00000 0.03932 0.03928 -2.95074 D42 0.14362 0.00389 0.00000 -0.02619 -0.02646 0.11716 Item Value Threshold Converged? Maximum Force 0.024209 0.000450 NO RMS Force 0.006756 0.000300 NO Maximum Displacement 0.340185 0.001800 NO RMS Displacement 0.109189 0.001200 NO Predicted change in Energy= 7.439103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946431 -0.028562 0.049203 2 6 0 1.079507 -1.041500 -0.400697 3 6 0 0.220215 -0.905788 -1.421021 4 6 0 -0.168013 1.328332 0.974075 5 6 0 -1.202286 0.807087 0.168868 6 6 0 -1.942551 -0.263673 0.530380 7 1 0 2.748519 -0.380211 0.671652 8 1 0 1.169751 -2.003334 0.075422 9 1 0 -1.467246 1.346828 -0.723969 10 1 0 -1.744465 -0.644897 1.517252 11 1 0 -2.738265 -0.754790 0.009300 12 1 0 2.000431 0.961257 -0.346052 13 1 0 -0.383096 -1.656470 -1.889000 14 1 0 0.262109 0.024879 -1.957089 15 1 0 0.147512 0.841313 1.873341 16 1 0 0.071446 2.369529 0.868336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407128 0.000000 3 C 2.431235 1.340843 0.000000 4 C 2.677205 3.010384 3.298257 0.000000 5 C 3.259915 2.991363 2.735909 1.410594 0.000000 6 C 3.925683 3.256494 2.982924 2.424940 1.351004 7 H 1.074451 2.091133 3.323827 3.393632 4.155878 8 H 2.122179 1.077013 2.084602 3.700971 3.678825 9 H 3.760676 3.506361 2.899601 2.138154 1.076421 10 H 4.019670 3.436661 3.544218 2.583385 2.054350 11 H 4.740820 3.850413 3.289563 3.446213 2.196396 12 H 1.067186 2.205023 2.794743 2.565079 3.247508 13 H 3.439972 2.175417 1.070753 4.141558 3.312854 14 H 2.620115 2.056127 1.074832 3.236622 2.697405 15 H 2.705600 3.095941 3.729674 1.070244 2.174478 16 H 3.152362 3.776473 3.998873 1.073598 2.133746 6 7 8 9 10 6 C 0.000000 7 H 4.694643 0.000000 8 H 3.594416 2.341480 0.000000 9 H 2.095953 4.764776 4.337783 0.000000 10 H 1.076330 4.579519 3.523759 3.011128 0.000000 11 H 1.070458 5.539297 4.103147 2.563196 1.809319 12 H 4.220865 1.842524 3.107486 3.509454 4.480612 13 H 3.197683 4.241790 2.527964 3.398894 3.805148 14 H 3.336359 3.640963 3.011405 2.501761 4.067676 15 H 2.718990 3.114709 3.517030 3.099840 2.432118 16 H 3.332290 3.842717 4.577872 2.439041 3.578462 11 12 13 14 15 11 H 0.000000 12 H 5.052359 0.000000 13 H 3.156483 3.861915 0.000000 14 H 3.671078 2.548335 1.802182 0.000000 15 H 3.788127 2.893683 4.547051 3.918149 0.000000 16 H 4.288798 2.679356 4.900834 3.676515 1.830646 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 -1.738844 -0.886035 0.110119 2 6 0 -1.427101 0.458500 0.384076 3 6 0 -0.919105 1.316582 -0.512303 4 6 0 0.876655 -1.418624 -0.097095 5 6 0 1.391960 -0.144443 -0.414427 6 6 0 1.815061 0.728977 0.525431 7 1 0 -2.385474 -1.344434 0.835505 8 1 0 -1.678517 0.823938 1.365505 9 1 0 1.537214 0.096548 -1.453421 10 1 0 1.809674 0.353927 1.534290 11 1 0 2.211697 1.717031 0.414487 12 1 0 -1.583311 -1.380264 -0.822851 13 1 0 -0.763598 2.371221 -0.411976 14 1 0 -0.814303 0.948128 -1.516555 15 1 0 0.705194 -1.722468 0.914686 16 1 0 0.969662 -2.193368 -0.834478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6836032 2.6613621 1.9995408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3743055488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.532550090 A.U. after 15 cycles Convg = 0.6860D-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 -0.032900886 0.001523837 0.011281494 2 6 0.018905257 -0.009726215 -0.012279240 3 6 -0.005145594 0.008301534 -0.011131146 4 6 0.014343266 -0.010928320 -0.005785121 5 6 -0.014045987 0.014674849 0.013572558 6 6 0.020850296 -0.005466939 0.005730218 7 1 -0.003338197 0.012526072 0.011253805 8 1 -0.001145904 0.001707694 0.002538750 9 1 0.003697154 -0.002049134 -0.001642774 10 1 0.000134319 -0.008675313 -0.002891611 11 1 -0.000364048 0.009492075 -0.007652514 12 1 0.005052106 -0.005825436 -0.013500295 13 1 0.002747507 -0.006610962 0.008059570 14 1 -0.007452501 0.000977665 -0.000437816 15 1 -0.009958843 0.002769687 0.004818760 16 1 0.008622054 -0.002691095 -0.001934638 ------------------------------------------------------------------- Cartesian Forces: Max 0.032900886 RMS 0.009869420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019708673 RMS 0.004606440 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 10 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07168 -0.00317 0.00997 0.01321 0.01828 Eigenvalues --- 0.01957 0.02370 0.02565 0.02619 0.02832 Eigenvalues --- 0.02945 0.03418 0.03756 0.04323 0.05388 Eigenvalues --- 0.06254 0.08092 0.08817 0.10641 0.10999 Eigenvalues --- 0.11852 0.12129 0.12557 0.13469 0.14583 Eigenvalues --- 0.15970 0.16012 0.22630 0.37219 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37235 0.37286 0.38655 0.41032 Eigenvalues --- 0.43382 0.454401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D32 A25 D31 A10 D12 1 0.31172 -0.26964 0.26699 -0.25640 -0.25530 D2 D15 A1 D36 D39 1 0.21435 -0.19857 0.18766 0.18555 0.17597 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02884 0.08491 0.02861 -0.07168 2 R2 -0.63745 -0.01901 -0.02191 -0.00317 3 R3 0.00024 -0.00150 -0.01165 0.00997 4 R4 -0.00015 0.00297 -0.01376 0.01321 5 R5 -0.04569 -0.08192 -0.00759 0.01828 6 R6 0.00038 -0.00065 -0.00051 0.01957 7 R7 0.62175 -0.01348 0.00116 0.02370 8 R8 0.00004 0.00018 0.00267 0.02565 9 R9 0.00026 0.00647 0.00363 0.02619 10 R10 -0.03061 0.11325 -0.00511 0.02832 11 R11 0.00001 0.00324 0.00125 0.02945 12 R12 0.00020 -0.00025 0.00219 0.03418 13 R13 0.04729 -0.04257 -0.00140 0.03756 14 R14 0.00035 -0.00248 0.00026 0.04323 15 R15 0.00035 0.00118 0.00021 0.05388 16 R16 0.00003 0.00059 0.00098 0.06254 17 A1 0.07522 0.18766 -0.00035 0.08092 18 A2 0.00113 -0.04172 -0.00544 0.08817 19 A3 -0.00035 0.00654 0.00097 0.10641 20 A4 -0.02473 -0.14916 0.00098 0.10999 21 A5 0.00726 0.09098 -0.00004 0.11852 22 A6 -0.01340 -0.00337 -0.00079 0.12129 23 A7 0.03652 -0.05316 -0.00117 0.12557 24 A8 -0.01448 0.02730 -0.00384 0.13469 25 A9 -0.01931 0.02846 -0.00252 0.14583 26 A10 -0.07998 -0.25640 0.00013 0.15970 27 A11 -0.00739 0.07599 -0.00128 0.16012 28 A12 -0.00149 -0.03852 0.00340 0.22630 29 A13 0.04173 0.09420 0.00105 0.37219 30 A14 -0.01503 0.09338 0.00001 0.37229 31 A15 0.02237 -0.02147 -0.00021 0.37230 32 A16 -0.09720 0.14700 -0.00002 0.37230 33 A17 -0.01135 0.14693 0.00003 0.37230 34 A18 0.03003 -0.14245 -0.00004 0.37230 35 A19 0.00803 -0.00853 -0.00022 0.37231 36 A20 0.00074 -0.02518 0.00012 0.37232 37 A21 0.01384 -0.02224 0.00003 0.37235 38 A22 -0.01349 -0.01099 -0.00006 0.37286 39 A23 0.00607 0.00397 0.00337 0.38655 40 A24 0.01128 0.01091 0.00550 0.41032 41 A25 0.08644 -0.26964 0.00369 0.43382 42 A26 -0.00153 0.09830 -0.00203 0.45440 43 A27 -0.03892 0.05707 0.000001000.00000 44 A28 -0.00432 -0.01297 0.000001000.00000 45 A29 0.01932 0.02763 0.000001000.00000 46 A30 -0.01852 -0.00635 0.000001000.00000 47 D1 0.08363 0.16984 0.000001000.00000 48 D2 0.12809 0.21435 0.000001000.00000 49 D3 0.05330 0.01167 0.000001000.00000 50 D4 0.09776 0.05617 0.000001000.00000 51 D5 -0.00487 -0.16139 0.000001000.00000 52 D6 0.03959 -0.11688 0.000001000.00000 53 D7 0.00736 0.14149 0.000001000.00000 54 D8 0.06660 0.08945 0.000001000.00000 55 D9 0.11942 -0.04747 0.000001000.00000 56 D10 -0.07632 -0.06634 0.000001000.00000 57 D11 -0.01709 -0.11838 0.000001000.00000 58 D12 0.03573 -0.25530 0.000001000.00000 59 D13 -0.03162 -0.00961 0.000001000.00000 60 D14 0.02762 -0.06165 0.000001000.00000 61 D15 0.08044 -0.19857 0.000001000.00000 62 D16 0.08531 0.06274 0.000001000.00000 63 D17 0.08584 0.10488 0.000001000.00000 64 D18 0.00067 0.01145 0.000001000.00000 65 D19 0.03979 0.01755 0.000001000.00000 66 D20 0.04032 0.05969 0.000001000.00000 67 D21 -0.04485 -0.03374 0.000001000.00000 68 D22 0.03826 0.09297 0.000001000.00000 69 D23 0.06211 -0.02384 0.000001000.00000 70 D24 0.10691 -0.03498 0.000001000.00000 71 D25 -0.04464 -0.03204 0.000001000.00000 72 D26 -0.02078 -0.14884 0.000001000.00000 73 D27 0.02402 -0.15999 0.000001000.00000 74 D28 -0.01992 0.05162 0.000001000.00000 75 D29 0.00394 -0.06518 0.000001000.00000 76 D30 0.04874 -0.07633 0.000001000.00000 77 D31 -0.08102 0.26699 0.000001000.00000 78 D32 -0.03669 0.31172 0.000001000.00000 79 D33 0.00503 -0.04119 0.000001000.00000 80 D34 0.04936 0.00354 0.000001000.00000 81 D35 -0.06939 0.14081 0.000001000.00000 82 D36 -0.02506 0.18555 0.000001000.00000 83 D37 -0.07256 0.10780 0.000001000.00000 84 D38 0.00921 0.02958 0.000001000.00000 85 D39 -0.05391 0.17597 0.000001000.00000 86 D40 -0.11701 0.06303 0.000001000.00000 87 D41 -0.03524 -0.01519 0.000001000.00000 88 D42 -0.09836 0.13121 0.000001000.00000 RFO step: Lambda0=1.001933793D-02 Lambda=-2.91887751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.07841227 RMS(Int)= 0.00759209 Iteration 2 RMS(Cart)= 0.01125728 RMS(Int)= 0.00075576 Iteration 3 RMS(Cart)= 0.00002795 RMS(Int)= 0.00075562 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00075562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65909 0.00237 0.00000 -0.01052 -0.01055 2.64854 R2 7.41847 -0.01971 0.00000 -0.26721 -0.26805 7.15041 R3 2.03042 -0.00007 0.00000 0.00036 0.00036 2.03078 R4 2.01669 -0.00015 0.00000 -0.00075 -0.00075 2.01594 R5 2.53383 0.00499 0.00000 0.02875 0.02777 2.56160 R6 2.03526 -0.00050 0.00000 -0.00114 -0.00114 2.03412 R7 6.23280 -0.00031 0.00000 -0.01895 -0.01768 6.21512 R8 2.02343 -0.00044 0.00000 -0.00100 -0.00100 2.02243 R9 2.03114 0.00077 0.00000 0.00015 0.00015 2.03129 R10 2.66564 0.00106 0.00000 -0.02196 -0.02253 2.64311 R11 2.02247 -0.00015 0.00000 -0.00059 -0.00059 2.02187 R12 2.02881 -0.00050 0.00000 -0.00117 -0.00117 2.02763 R13 2.55303 0.00153 0.00000 0.01268 0.01355 2.56658 R14 2.03414 -0.00057 0.00000 -0.00124 -0.00124 2.03290 R15 2.03397 0.00045 0.00000 0.00160 0.00160 2.03557 R16 2.02287 -0.00036 0.00000 -0.00127 -0.00127 2.02161 A1 0.90935 0.00735 0.00000 -0.01739 -0.01782 0.89153 A2 1.99275 -0.00221 0.00000 0.00528 0.00622 1.99897 A3 2.19006 0.00025 0.00000 -0.00084 -0.00152 2.18853 A4 2.27696 -0.00560 0.00000 0.02625 0.02726 2.30423 A5 1.72245 0.00184 0.00000 -0.01347 -0.01410 1.70835 A6 2.07184 0.00090 0.00000 -0.00234 -0.00256 2.06929 A7 2.17156 -0.00029 0.00000 0.00866 0.00821 2.17976 A8 2.03746 -0.00098 0.00000 -0.00890 -0.00909 2.02837 A9 2.07201 0.00161 0.00000 0.00275 0.00267 2.07467 A10 1.14989 -0.00991 0.00000 0.01301 0.01215 1.16204 A11 2.24300 0.00269 0.00000 -0.00422 -0.00405 2.23895 A12 2.02883 -0.00146 0.00000 0.00585 0.00591 2.03473 A13 2.38320 0.00653 0.00000 0.01531 0.01462 2.39782 A14 1.34924 0.00031 0.00000 -0.01932 -0.01809 1.33116 A15 1.99438 -0.00048 0.00000 -0.00282 -0.00299 1.99139 A16 0.95389 0.00343 0.00000 -0.02834 -0.02780 0.92609 A17 1.84130 0.00474 0.00000 -0.04085 -0.03971 1.80159 A18 2.16415 -0.00578 0.00000 0.04685 0.04583 2.20999 A19 2.12662 0.00084 0.00000 0.00453 0.00316 2.12979 A20 2.05521 -0.00199 0.00000 -0.00083 0.00012 2.05533 A21 2.04690 0.00020 0.00000 0.00462 0.00466 2.05156 A22 2.14347 0.00193 0.00000 0.00757 0.00770 2.15118 A23 2.05858 -0.00166 0.00000 -0.00728 -0.00774 2.05084 A24 2.07657 0.00022 0.00000 0.00373 0.00318 2.07975 A25 0.89812 -0.00654 0.00000 0.07017 0.06892 0.96704 A26 1.52206 0.00036 0.00000 -0.04986 -0.05037 1.47169 A27 2.35209 0.00392 0.00000 0.01407 0.01431 2.36640 A28 2.01001 -0.00071 0.00000 -0.00015 0.00044 2.01044 A29 2.26617 0.00195 0.00000 0.00519 0.00398 2.27015 A30 2.00493 -0.00105 0.00000 -0.00717 -0.00711 1.99782 D1 1.27731 0.00108 0.00000 -0.08159 -0.08363 1.19368 D2 -1.93602 0.00673 0.00000 -0.04002 -0.04200 -1.97801 D3 -2.85037 -0.00443 0.00000 -0.05208 -0.05299 -2.90336 D4 0.21950 0.00122 0.00000 -0.01051 -0.01136 0.20814 D5 0.03197 -0.00910 0.00000 -0.04297 -0.04350 -0.01153 D6 3.10184 -0.00345 0.00000 -0.00139 -0.00187 3.09996 D7 -2.36402 0.00064 0.00000 -0.11236 -0.11276 -2.47678 D8 1.72576 -0.00211 0.00000 -0.11845 -0.11891 1.60684 D9 -0.42114 -0.00323 0.00000 -0.05836 -0.05861 -0.47975 D10 2.33014 -0.00643 0.00000 -0.08577 -0.08531 2.24484 D11 0.13673 -0.00919 0.00000 -0.09185 -0.09146 0.04527 D12 -2.01016 -0.01030 0.00000 -0.03176 -0.03116 -2.04132 D13 -0.11792 -0.00378 0.00000 -0.09426 -0.09388 -0.21180 D14 -2.31133 -0.00653 0.00000 -0.10035 -0.10004 -2.41137 D15 1.82496 -0.00765 0.00000 -0.04026 -0.03973 1.78523 D16 -0.98492 0.00823 0.00000 0.04608 0.04450 -0.94042 D17 3.00635 0.00618 0.00000 0.01822 0.01811 3.02445 D18 0.07478 0.00173 0.00000 0.02569 0.02508 0.09987 D19 2.22972 0.00258 0.00000 0.00418 0.00229 2.23201 D20 -0.06220 0.00053 0.00000 -0.02368 -0.02411 -0.08631 D21 -2.99376 -0.00392 0.00000 -0.01622 -0.01713 -3.01089 D22 -2.58090 0.00093 0.00000 -0.07626 -0.07651 -2.65741 D23 -0.51557 -0.00138 0.00000 -0.04198 -0.04177 -0.55734 D24 1.91961 -0.00161 0.00000 -0.03273 -0.03268 1.88693 D25 -0.46385 -0.00392 0.00000 -0.06808 -0.06843 -0.53228 D26 1.60148 -0.00623 0.00000 -0.03380 -0.03369 1.56779 D27 -2.24653 -0.00646 0.00000 -0.02455 -0.02460 -2.27112 D28 1.49118 -0.00310 0.00000 -0.08964 -0.08952 1.40165 D29 -2.72668 -0.00540 0.00000 -0.05536 -0.05478 -2.78146 D30 -0.29150 -0.00563 0.00000 -0.04611 -0.04569 -0.33719 D31 1.62252 0.00100 0.00000 -0.16937 -0.16849 1.45403 D32 -1.62277 0.00666 0.00000 -0.12356 -0.12258 -1.74534 D33 0.10664 -0.00725 0.00000 -0.09037 -0.09026 0.01638 D34 -3.13865 -0.00158 0.00000 -0.04456 -0.04434 3.10020 D35 -2.67683 -0.00427 0.00000 -0.11763 -0.11738 -2.79422 D36 0.36107 0.00140 0.00000 -0.07182 -0.07147 0.28960 D37 -1.02562 0.00711 0.00000 0.03524 0.03744 -0.98818 D38 0.08614 0.00246 0.00000 0.02134 0.02162 0.10776 D39 -3.12915 0.00583 0.00000 -0.01683 -0.01665 3.13739 D40 2.22068 0.00149 0.00000 -0.01040 -0.00859 2.21209 D41 -2.95074 -0.00315 0.00000 -0.02430 -0.02440 -2.97515 D42 0.11716 0.00022 0.00000 -0.06247 -0.06267 0.05448 Item Value Threshold Converged? Maximum Force 0.019709 0.000450 NO RMS Force 0.004606 0.000300 NO Maximum Displacement 0.268188 0.001800 NO RMS Displacement 0.083594 0.001200 NO Predicted change in Energy=-1.110480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913641 -0.028061 0.058678 2 6 0 1.056435 -1.050670 -0.370038 3 6 0 0.138650 -0.928960 -1.360162 4 6 0 -0.155393 1.359706 0.983430 5 6 0 -1.173136 0.859199 0.164912 6 6 0 -1.842718 -0.292536 0.429124 7 1 0 2.723148 -0.357286 0.684106 8 1 0 1.170497 -2.002923 0.118702 9 1 0 -1.464845 1.452199 -0.683924 10 1 0 -1.609726 -0.751569 1.375333 11 1 0 -2.632243 -0.769847 -0.112420 12 1 0 1.951503 0.957485 -0.347900 13 1 0 -0.471370 -1.692519 -1.796322 14 1 0 0.140056 -0.003042 -1.906157 15 1 0 0.165592 0.848228 1.866668 16 1 0 0.089910 2.400598 0.895972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401544 0.000000 3 C 2.444446 1.355539 0.000000 4 C 2.657436 3.018329 3.288902 0.000000 5 C 3.213519 2.984084 2.691495 1.398671 0.000000 6 C 3.783835 3.101373 2.744522 2.425742 1.358176 7 H 1.074640 2.090438 3.344468 3.365064 4.114660 8 H 2.110911 1.076412 2.098843 3.716586 3.699526 9 H 3.762552 3.566473 2.949307 2.122096 1.075763 10 H 3.830295 3.200655 3.251341 2.593483 2.061627 11 H 4.609184 3.708311 3.043029 3.445384 2.204472 12 H 1.066790 2.198710 2.805314 2.524526 3.167966 13 H 3.449597 2.186423 1.070226 4.140404 3.293961 14 H 2.647037 2.072905 1.074913 3.208440 2.599473 15 H 2.663154 3.066311 3.683959 1.069929 2.165245 16 H 3.150467 3.801079 4.022247 1.072977 2.122651 6 7 8 9 10 6 C 0.000000 7 H 4.573439 0.000000 8 H 3.478685 2.332065 0.000000 9 H 2.103750 4.762880 4.418949 0.000000 10 H 1.077176 4.405343 3.297673 3.019623 0.000000 11 H 1.069787 5.429997 4.004338 2.574281 1.805349 12 H 4.069697 1.840950 3.097048 3.468298 4.309611 13 H 2.965326 4.259145 2.541534 3.480470 3.498662 14 H 3.077131 3.675230 3.026778 2.487426 3.793442 15 H 2.720512 3.064769 3.492032 3.086847 2.439778 16 H 3.347532 3.818999 4.600306 2.410974 3.613130 11 12 13 14 15 11 H 0.000000 12 H 4.904065 0.000000 13 H 2.890713 3.871791 0.000000 14 H 3.389856 2.575290 1.800066 0.000000 15 H 3.789833 2.847056 4.503178 3.867754 0.000000 16 H 4.298685 2.663704 4.931236 3.692144 1.832438 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 -1.697840 -0.898023 0.063934 2 6 0 -1.424012 0.448185 0.341549 3 6 0 -0.834230 1.313077 -0.519616 4 6 0 0.902335 -1.437670 -0.035246 5 6 0 1.401979 -0.178564 -0.383513 6 6 0 1.651873 0.800570 0.523951 7 1 0 -2.366687 -1.370086 0.760103 8 1 0 -1.737692 0.808119 1.306286 9 1 0 1.644453 -0.008984 -1.417784 10 1 0 1.537082 0.510315 1.554913 11 1 0 2.032733 1.790140 0.382027 12 1 0 -1.484780 -1.394993 -0.855668 13 1 0 -0.688338 2.367079 -0.404823 14 1 0 -0.648627 0.950065 -1.514207 15 1 0 0.672869 -1.696903 0.977124 16 1 0 1.038357 -2.240202 -0.734330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168514 2.8472848 2.0696788 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2659907613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.544567386 A.U. after 16 cycles Convg = 0.1146D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030338957 -0.007908111 0.002502326 2 6 0.022615961 -0.002901109 -0.007947728 3 6 -0.011569440 0.010310815 0.000125600 4 6 0.002554384 -0.010524398 -0.007149619 5 6 -0.009104270 0.022535072 0.016615363 6 6 0.025227141 -0.013077652 0.000711536 7 1 -0.003619161 0.011783073 0.010477717 8 1 -0.001278852 0.000359388 0.000637397 9 1 0.001569169 -0.001245387 -0.001525866 10 1 0.000671960 -0.007157280 -0.004164547 11 1 -0.001641691 0.010838591 -0.007113945 12 1 0.004646387 -0.005099887 -0.012286986 13 1 0.005150339 -0.007731376 0.006262252 14 1 -0.005676949 -0.000258000 0.000241981 15 1 -0.008402807 0.002440772 0.004488779 16 1 0.009196785 -0.002364512 -0.001874262 ------------------------------------------------------------------- Cartesian Forces: Max 0.030338957 RMS 0.009908434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017858023 RMS 0.003646498 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 12 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11188 -0.00261 0.00999 0.01330 0.01931 Eigenvalues --- 0.02080 0.02291 0.02627 0.02708 0.02886 Eigenvalues --- 0.03121 0.03281 0.03863 0.04405 0.05607 Eigenvalues --- 0.05943 0.08207 0.08777 0.10683 0.11455 Eigenvalues --- 0.11959 0.12120 0.12512 0.13570 0.14908 Eigenvalues --- 0.16011 0.16061 0.22573 0.37220 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37236 0.37285 0.38780 0.41216 Eigenvalues --- 0.43343 0.454591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D32 D31 A10 D12 1 0.29544 -0.28996 -0.27666 0.27030 0.22074 D2 D36 A1 D15 D1 1 -0.20183 -0.18920 -0.18816 0.18593 -0.17952 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02979 -0.11166 -0.00269 -0.11188 2 R2 -0.64534 -0.04928 -0.02674 -0.00261 3 R3 0.00020 0.00094 0.00713 0.00999 4 R4 -0.00014 -0.00296 -0.00932 0.01330 5 R5 -0.04444 0.08390 -0.00306 0.01931 6 R6 0.00028 0.00015 0.00660 0.02080 7 R7 0.62626 0.00940 -0.00206 0.02291 8 R8 0.00001 0.00042 0.00261 0.02627 9 R9 0.00022 -0.00890 0.00120 0.02708 10 R10 -0.03270 -0.13709 -0.00111 0.02886 11 R11 0.00000 -0.00299 -0.00817 0.03121 12 R12 0.00013 0.00082 0.00610 0.03281 13 R13 0.04787 0.06169 0.00037 0.03863 14 R14 0.00025 0.00332 0.00135 0.04405 15 R15 0.00031 -0.00325 0.00147 0.05607 16 R16 -0.00001 -0.00050 0.00123 0.05943 17 A1 0.07249 -0.18816 -0.00071 0.08207 18 A2 0.00155 0.06393 -0.00444 0.08777 19 A3 -0.00020 -0.01788 0.00016 0.10683 20 A4 -0.01911 0.12033 0.00120 0.11455 21 A5 0.00386 -0.07028 -0.00102 0.11959 22 A6 -0.01337 -0.00649 0.00128 0.12120 23 A7 0.02867 0.05823 0.00106 0.12512 24 A8 -0.01051 -0.02183 -0.00132 0.13570 25 A9 -0.01704 -0.03695 0.00219 0.14908 26 A10 -0.07892 0.27030 0.00006 0.16011 27 A11 -0.00654 -0.09162 -0.00036 0.16061 28 A12 -0.00226 0.04295 0.00263 0.22573 29 A13 0.03854 -0.08322 -0.00023 0.37220 30 A14 -0.01050 -0.10436 -0.00027 0.37228 31 A15 0.02239 0.02899 -0.00024 0.37230 32 A16 -0.09399 -0.15345 0.00019 0.37230 33 A17 -0.00833 -0.12585 0.00007 0.37230 34 A18 0.02635 0.12511 -0.00002 0.37230 35 A19 0.00591 -0.00053 -0.00022 0.37231 36 A20 0.00095 0.04405 -0.00004 0.37232 37 A21 0.01355 0.01184 -0.00024 0.37236 38 A22 -0.01101 0.01945 -0.00042 0.37285 39 A23 0.00313 -0.00503 -0.00293 0.38780 40 A24 0.01000 -0.01504 0.00596 0.41216 41 A25 0.08695 0.29544 0.00236 0.43343 42 A26 -0.00348 -0.11405 -0.00670 0.45459 43 A27 -0.03796 -0.06647 0.000001000.00000 44 A28 -0.00285 0.01948 0.000001000.00000 45 A29 0.01727 -0.05256 0.000001000.00000 46 A30 -0.02003 0.01938 0.000001000.00000 47 D1 0.07678 -0.17952 0.000001000.00000 48 D2 0.12080 -0.20183 0.000001000.00000 49 D3 0.05032 -0.06521 0.000001000.00000 50 D4 0.09435 -0.08753 0.000001000.00000 51 D5 -0.00746 0.11899 0.000001000.00000 52 D6 0.03656 0.09667 0.000001000.00000 53 D7 0.00527 -0.12929 0.000001000.00000 54 D8 0.06024 -0.07690 0.000001000.00000 55 D9 0.11185 0.05223 0.000001000.00000 56 D10 -0.07862 0.03922 0.000001000.00000 57 D11 -0.02365 0.09161 0.000001000.00000 58 D12 0.02796 0.22074 0.000001000.00000 59 D13 -0.03428 0.00441 0.000001000.00000 60 D14 0.02069 0.05680 0.000001000.00000 61 D15 0.07230 0.18593 0.000001000.00000 62 D16 0.07821 -0.05417 0.000001000.00000 63 D17 0.08298 -0.11695 0.000001000.00000 64 D18 -0.00023 -0.00608 0.000001000.00000 65 D19 0.03298 -0.03161 0.000001000.00000 66 D20 0.03775 -0.09438 0.000001000.00000 67 D21 -0.04547 0.01648 0.000001000.00000 68 D22 0.02742 -0.09196 0.000001000.00000 69 D23 0.05675 0.02542 0.000001000.00000 70 D24 0.10173 0.02215 0.000001000.00000 71 D25 -0.05572 0.03135 0.000001000.00000 72 D26 -0.02639 0.14873 0.000001000.00000 73 D27 0.01859 0.14546 0.000001000.00000 74 D28 -0.02786 -0.04988 0.000001000.00000 75 D29 0.00147 0.06750 0.000001000.00000 76 D30 0.04645 0.06424 0.000001000.00000 77 D31 -0.08141 -0.27666 0.000001000.00000 78 D32 -0.03787 -0.28996 0.000001000.00000 79 D33 0.00443 0.01761 0.000001000.00000 80 D34 0.04798 0.00431 0.000001000.00000 81 D35 -0.06848 -0.17590 0.000001000.00000 82 D36 -0.02494 -0.18920 0.000001000.00000 83 D37 -0.06552 -0.08952 0.000001000.00000 84 D38 0.00897 -0.01964 0.000001000.00000 85 D39 -0.05819 -0.17792 0.000001000.00000 86 D40 -0.10951 -0.07634 0.000001000.00000 87 D41 -0.03503 -0.00647 0.000001000.00000 88 D42 -0.10219 -0.16475 0.000001000.00000 RFO step: Lambda0=6.440986553D-05 Lambda=-3.14270945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.05985923 RMS(Int)= 0.00897589 Iteration 2 RMS(Cart)= 0.01365344 RMS(Int)= 0.00044080 Iteration 3 RMS(Cart)= 0.00003382 RMS(Int)= 0.00044037 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64854 -0.00596 0.00000 -0.00923 -0.00938 2.63915 R2 7.15041 -0.01786 0.00000 -0.28504 -0.28534 6.86508 R3 2.03078 -0.00024 0.00000 -0.00050 -0.00050 2.03027 R4 2.01594 0.00014 0.00000 0.00093 0.00093 2.01687 R5 2.56160 0.00289 0.00000 0.00355 0.00310 2.56470 R6 2.03412 -0.00016 0.00000 -0.00053 -0.00053 2.03359 R7 6.21512 -0.00123 0.00000 -0.03911 -0.03847 6.17666 R8 2.02243 0.00003 0.00000 0.00030 0.00030 2.02274 R9 2.03129 -0.00035 0.00000 -0.00116 -0.00116 2.03013 R10 2.64311 -0.00471 0.00000 -0.00916 -0.00950 2.63361 R11 2.02187 0.00002 0.00000 0.00061 0.00061 2.02249 R12 2.02763 -0.00004 0.00000 0.00003 0.00003 2.02766 R13 2.56658 0.00415 0.00000 0.00844 0.00863 2.57521 R14 2.03290 0.00009 0.00000 -0.00024 -0.00024 2.03265 R15 2.03557 -0.00046 0.00000 -0.00066 -0.00066 2.03491 R16 2.02161 -0.00002 0.00000 -0.00016 -0.00016 2.02145 A1 0.89153 0.00226 0.00000 0.00971 0.00941 0.90094 A2 1.99897 -0.00026 0.00000 0.00366 0.00407 2.00304 A3 2.18853 -0.00018 0.00000 -0.00523 -0.00589 2.18264 A4 2.30423 -0.00294 0.00000 -0.00663 -0.00598 2.29824 A5 1.70835 0.00163 0.00000 0.01834 0.01807 1.72642 A6 2.06929 0.00007 0.00000 -0.00600 -0.00624 2.06305 A7 2.17976 0.00153 0.00000 0.00073 0.00037 2.18013 A8 2.02837 -0.00033 0.00000 0.00349 0.00300 2.03137 A9 2.07467 -0.00109 0.00000 -0.00277 -0.00330 2.07137 A10 1.16204 -0.00197 0.00000 -0.02425 -0.02458 1.13745 A11 2.23895 -0.00118 0.00000 -0.00634 -0.00566 2.23329 A12 2.03473 0.00041 0.00000 0.00123 0.00127 2.03601 A13 2.39782 0.00349 0.00000 0.03637 0.03584 2.43366 A14 1.33116 -0.00068 0.00000 0.00883 0.00926 1.34042 A15 1.99139 0.00074 0.00000 0.00163 0.00083 1.99222 A16 0.92609 0.00033 0.00000 -0.00616 -0.00575 0.92034 A17 1.80159 0.00176 0.00000 -0.00665 -0.00682 1.79477 A18 2.20999 -0.00144 0.00000 0.02759 0.02745 2.23744 A19 2.12979 0.00072 0.00000 0.00001 -0.00032 2.12947 A20 2.05533 -0.00042 0.00000 -0.00049 -0.00025 2.05508 A21 2.05156 -0.00047 0.00000 -0.00499 -0.00510 2.04646 A22 2.15118 0.00183 0.00000 0.00308 0.00191 2.15308 A23 2.05084 -0.00087 0.00000 -0.00086 -0.00126 2.04958 A24 2.07975 -0.00071 0.00000 0.00113 0.00073 2.08048 A25 0.96704 0.00087 0.00000 0.02694 0.02584 0.99288 A26 1.47169 -0.00066 0.00000 -0.02244 -0.02218 1.44951 A27 2.36640 0.00010 0.00000 0.01491 0.01560 2.38200 A28 2.01044 0.00078 0.00000 0.00052 0.00056 2.01100 A29 2.27015 -0.00145 0.00000 -0.00679 -0.00698 2.26317 A30 1.99782 0.00066 0.00000 0.00401 0.00392 2.00175 D1 1.19368 -0.00228 0.00000 -0.05671 -0.05817 1.13551 D2 -1.97801 0.00228 0.00000 0.00060 -0.00054 -1.97856 D3 -2.90336 -0.00591 0.00000 -0.06779 -0.06849 -2.97184 D4 0.20814 -0.00135 0.00000 -0.01047 -0.01086 0.19728 D5 -0.01153 -0.00763 0.00000 -0.10373 -0.10415 -0.11568 D6 3.09996 -0.00307 0.00000 -0.04641 -0.04653 3.05344 D7 -2.47678 -0.00189 0.00000 -0.08128 -0.08128 -2.55806 D8 1.60684 -0.00303 0.00000 -0.08592 -0.08607 1.52078 D9 -0.47975 -0.00333 0.00000 -0.07380 -0.07408 -0.55383 D10 2.24484 -0.00594 0.00000 -0.10127 -0.10085 2.14399 D11 0.04527 -0.00708 0.00000 -0.10591 -0.10563 -0.06036 D12 -2.04132 -0.00737 0.00000 -0.09379 -0.09365 -2.13496 D13 -0.21180 -0.00478 0.00000 -0.11042 -0.11002 -0.32182 D14 -2.41137 -0.00592 0.00000 -0.11506 -0.11480 -2.52617 D15 1.78523 -0.00622 0.00000 -0.10294 -0.10281 1.68241 D16 -0.94042 0.00511 0.00000 0.05471 0.05413 -0.88629 D17 3.02445 0.00214 0.00000 0.02535 0.02523 3.04968 D18 0.09987 0.00221 0.00000 0.04562 0.04508 0.14495 D19 2.23201 0.00043 0.00000 -0.00411 -0.00481 2.22720 D20 -0.08631 -0.00255 0.00000 -0.03346 -0.03372 -0.12002 D21 -3.01089 -0.00248 0.00000 -0.01320 -0.01386 -3.02475 D22 -2.65741 -0.00112 0.00000 -0.05669 -0.05604 -2.71345 D23 -0.55734 -0.00155 0.00000 -0.05078 -0.05037 -0.60771 D24 1.88693 -0.00166 0.00000 -0.03458 -0.03422 1.85271 D25 -0.53228 -0.00429 0.00000 -0.08467 -0.08481 -0.61709 D26 1.56779 -0.00472 0.00000 -0.07875 -0.07914 1.48865 D27 -2.27112 -0.00483 0.00000 -0.06256 -0.06300 -2.33412 D28 1.40165 -0.00339 0.00000 -0.06728 -0.06666 1.33499 D29 -2.78146 -0.00383 0.00000 -0.06137 -0.06099 -2.84245 D30 -0.33719 -0.00393 0.00000 -0.04517 -0.04485 -0.38204 D31 1.45403 -0.00520 0.00000 -0.12297 -0.12291 1.33112 D32 -1.74534 0.00002 0.00000 -0.05488 -0.05473 -1.80007 D33 0.01638 -0.00738 0.00000 -0.10882 -0.10901 -0.09263 D34 3.10020 -0.00216 0.00000 -0.04073 -0.04083 3.05936 D35 -2.79422 -0.00671 0.00000 -0.08898 -0.08905 -2.88327 D36 0.28960 -0.00149 0.00000 -0.02090 -0.02087 0.26873 D37 -0.98818 0.00328 0.00000 0.05259 0.05294 -0.93524 D38 0.10776 0.00225 0.00000 0.04216 0.04203 0.14980 D39 3.13739 0.00228 0.00000 0.01601 0.01636 -3.12943 D40 2.21209 -0.00202 0.00000 -0.01651 -0.01632 2.19578 D41 -2.97515 -0.00304 0.00000 -0.02694 -0.02723 -3.00238 D42 0.05448 -0.00302 0.00000 -0.05308 -0.05290 0.00158 Item Value Threshold Converged? Maximum Force 0.017858 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.186634 0.001800 NO RMS Displacement 0.068961 0.001200 NO Predicted change in Energy=-1.674238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839780 0.007805 0.070291 2 6 0 1.024385 -1.043750 -0.353733 3 6 0 0.081576 -0.952350 -1.325689 4 6 0 -0.107452 1.346326 0.990288 5 6 0 -1.137687 0.885237 0.172815 6 6 0 -1.767495 -0.308317 0.362129 7 1 0 2.637783 -0.279221 0.729901 8 1 0 1.150685 -1.982711 0.156617 9 1 0 -1.433770 1.509964 -0.651225 10 1 0 -1.517544 -0.819078 1.276571 11 1 0 -2.554555 -0.762223 -0.202471 12 1 0 1.884978 0.971219 -0.386749 13 1 0 -0.513818 -1.738732 -1.741423 14 1 0 0.057240 -0.037936 -1.889049 15 1 0 0.195472 0.820830 1.872067 16 1 0 0.160423 2.382939 0.919660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396579 0.000000 3 C 2.441708 1.357181 0.000000 4 C 2.535695 2.966465 3.268546 0.000000 5 C 3.105755 2.944962 2.666241 1.393647 0.000000 6 C 3.632842 2.974544 2.585067 2.426556 1.362744 7 H 1.074374 2.088498 3.348544 3.201019 3.990049 8 H 2.108188 1.076130 2.098062 3.655188 3.669065 9 H 3.673309 3.557033 2.968866 2.116710 1.075634 10 H 3.662031 3.028163 3.057237 2.599864 2.065735 11 H 4.469622 3.593181 2.871751 3.443394 2.205103 12 H 1.067284 2.191304 2.798926 2.450860 3.075225 13 H 3.445595 2.185121 1.070386 4.140648 3.307376 14 H 2.649255 2.074663 1.074299 3.199045 2.555657 15 H 2.571218 3.019593 3.658249 1.070254 2.160769 16 H 3.030335 3.756349 4.021437 1.072992 2.118013 6 7 8 9 10 6 C 0.000000 7 H 4.420699 0.000000 8 H 3.370698 2.332808 0.000000 9 H 2.108176 4.656849 4.419366 0.000000 10 H 1.076826 4.225759 3.118939 3.024541 0.000000 11 H 1.069704 5.297451 3.917567 2.573008 1.807260 12 H 3.941902 1.837722 3.091946 3.372579 4.189147 13 H 2.835970 4.262653 2.536267 3.548080 3.310818 14 H 2.910424 3.684606 3.026965 2.480185 3.620949 15 H 2.721787 2.911965 3.422724 3.081613 2.445064 16 H 3.357167 3.641486 4.541118 2.402335 3.632612 11 12 13 14 15 11 H 0.000000 12 H 4.769511 0.000000 13 H 2.736156 3.864350 0.000000 14 H 3.192273 2.572144 1.800169 0.000000 15 H 3.791096 2.824765 4.484614 3.860386 0.000000 16 H 4.303757 2.583360 4.952185 3.709464 1.829889 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 -1.600239 -0.925609 0.024670 2 6 0 -1.405043 0.425214 0.320660 3 6 0 -0.800084 1.320740 -0.500314 4 6 0 0.883635 -1.435171 0.003117 5 6 0 1.392140 -0.190717 -0.364317 6 6 0 1.533441 0.847925 0.506502 7 1 0 -2.237714 -1.449564 0.712693 8 1 0 -1.744541 0.757168 1.286374 9 1 0 1.674609 -0.054999 -1.393288 10 1 0 1.360272 0.605870 1.541383 11 1 0 1.898468 1.838570 0.334327 12 1 0 -1.387995 -1.384069 -0.915469 13 1 0 -0.693298 2.376315 -0.358589 14 1 0 -0.574227 0.985933 -1.495810 15 1 0 0.649278 -1.674600 1.019579 16 1 0 1.032050 -2.254926 -0.673112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791962 3.0808397 2.1612241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9235588483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.561115140 A.U. after 13 cycles Convg = 0.4984D-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 -0.027375581 -0.006250596 0.000493961 2 6 0.022645105 -0.003961116 -0.004234910 3 6 -0.015279732 0.010829726 0.001846102 4 6 0.000975853 -0.011483079 -0.005762730 5 6 -0.009523076 0.021007953 0.015805119 6 6 0.027503203 -0.012057503 -0.003138043 7 1 -0.003350507 0.011412857 0.009040422 8 1 -0.000750833 0.000013411 0.000414152 9 1 0.000511280 -0.000743127 -0.000974088 10 1 0.000369493 -0.006635071 -0.004452220 11 1 -0.002773826 0.011346672 -0.005228330 12 1 0.005706402 -0.005779222 -0.011453501 13 1 0.005980125 -0.007483786 0.005299441 14 1 -0.005011429 -0.000717471 -0.000511487 15 1 -0.008315624 0.002788137 0.004406978 16 1 0.008689146 -0.002287786 -0.001550866 ------------------------------------------------------------------- Cartesian Forces: Max 0.027503203 RMS 0.009708960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015772212 RMS 0.003430932 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11166 0.00002 0.00985 0.01317 0.01929 Eigenvalues --- 0.02071 0.02271 0.02619 0.02684 0.02808 Eigenvalues --- 0.03097 0.03189 0.03838 0.04446 0.05580 Eigenvalues --- 0.05897 0.08252 0.08572 0.10619 0.11811 Eigenvalues --- 0.11903 0.12213 0.12487 0.13534 0.14977 Eigenvalues --- 0.16028 0.16069 0.22553 0.37220 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37236 0.37285 0.38696 0.41317 Eigenvalues --- 0.43299 0.454931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D32 D31 A10 D12 1 0.29847 -0.28970 -0.28446 0.26393 0.21391 D2 A1 D1 D36 D35 1 -0.20515 -0.19009 -0.18867 -0.18763 -0.18238 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02978 -0.11219 0.00341 -0.11166 2 R2 -0.65025 -0.07779 -0.02742 0.00002 3 R3 0.00014 0.00093 0.00568 0.00985 4 R4 -0.00009 -0.00289 -0.00809 0.01317 5 R5 -0.04368 0.08243 -0.00282 0.01929 6 R6 0.00020 0.00013 -0.00469 0.02071 7 R7 0.63003 0.01095 -0.00139 0.02271 8 R8 0.00001 0.00045 0.00181 0.02619 9 R9 0.00014 -0.00893 0.00100 0.02684 10 R10 -0.03284 -0.13843 -0.00089 0.02808 11 R11 0.00001 -0.00293 -0.00473 0.03097 12 R12 0.00010 0.00084 -0.00546 0.03189 13 R13 0.04771 0.06241 0.00059 0.03838 14 R14 0.00019 0.00329 0.00074 0.04446 15 R15 0.00023 -0.00329 0.00133 0.05580 16 R16 -0.00001 -0.00052 0.00063 0.05897 17 A1 0.07202 -0.19009 -0.00046 0.08252 18 A2 0.00345 0.06313 0.00294 0.08572 19 A3 -0.00337 -0.01221 0.00006 0.10619 20 A4 -0.01741 0.12389 -0.00071 0.11811 21 A5 0.00418 -0.07331 -0.00020 0.11903 22 A6 -0.01411 -0.00619 0.00068 0.12213 23 A7 0.02245 0.05531 0.00057 0.12487 24 A8 -0.00649 -0.01996 -0.00015 0.13534 25 A9 -0.01697 -0.03495 0.00273 0.14977 26 A10 -0.07778 0.26393 -0.00060 0.16028 27 A11 -0.00515 -0.09449 -0.00031 0.16069 28 A12 -0.00197 0.04127 -0.00029 0.22553 29 A13 0.03544 -0.07874 -0.00025 0.37220 30 A14 -0.00689 -0.09908 -0.00021 0.37228 31 A15 0.02148 0.03134 -0.00009 0.37230 32 A16 -0.08889 -0.15706 0.00012 0.37230 33 A17 -0.00791 -0.12224 0.00002 0.37230 34 A18 0.02379 0.12480 -0.00002 0.37230 35 A19 0.00675 -0.00062 -0.00029 0.37231 36 A20 0.00011 0.04718 -0.00030 0.37233 37 A21 0.01383 0.01199 -0.00015 0.37236 38 A22 -0.01201 0.01899 -0.00039 0.37285 39 A23 0.00060 -0.00562 -0.00106 0.38696 40 A24 0.01104 -0.01332 0.00666 0.41317 41 A25 0.08495 0.29847 0.00122 0.43299 42 A26 -0.00304 -0.12017 -0.00413 0.45493 43 A27 -0.03540 -0.05943 0.000001000.00000 44 A28 -0.00158 0.02065 0.000001000.00000 45 A29 0.01447 -0.05733 0.000001000.00000 46 A30 -0.02001 0.01925 0.000001000.00000 47 D1 0.07255 -0.18867 0.000001000.00000 48 D2 0.11626 -0.20515 0.000001000.00000 49 D3 0.04907 -0.07378 0.000001000.00000 50 D4 0.09278 -0.09026 0.000001000.00000 51 D5 -0.00992 0.10752 0.000001000.00000 52 D6 0.03379 0.09103 0.000001000.00000 53 D7 0.00070 -0.13854 0.000001000.00000 54 D8 0.05365 -0.08629 0.000001000.00000 55 D9 0.10310 0.04713 0.000001000.00000 56 D10 -0.08180 0.02823 0.000001000.00000 57 D11 -0.02886 0.08048 0.000001000.00000 58 D12 0.02059 0.21391 0.000001000.00000 59 D13 -0.03792 -0.00991 0.000001000.00000 60 D14 0.01503 0.04234 0.000001000.00000 61 D15 0.06448 0.17577 0.000001000.00000 62 D16 0.07406 -0.05624 0.000001000.00000 63 D17 0.07923 -0.11348 0.000001000.00000 64 D18 -0.00098 -0.00197 0.000001000.00000 65 D19 0.02960 -0.03915 0.000001000.00000 66 D20 0.03476 -0.09639 0.000001000.00000 67 D21 -0.04545 0.01512 0.000001000.00000 68 D22 0.02228 -0.10542 0.000001000.00000 69 D23 0.05333 0.01465 0.000001000.00000 70 D24 0.09839 0.01594 0.000001000.00000 71 D25 -0.06480 0.02305 0.000001000.00000 72 D26 -0.03375 0.14311 0.000001000.00000 73 D27 0.01131 0.14440 0.000001000.00000 74 D28 -0.03183 -0.06066 0.000001000.00000 75 D29 -0.00078 0.05940 0.000001000.00000 76 D30 0.04428 0.06069 0.000001000.00000 77 D31 -0.08014 -0.28446 0.000001000.00000 78 D32 -0.03758 -0.28970 0.000001000.00000 79 D33 0.00343 0.01051 0.000001000.00000 80 D34 0.04598 0.00526 0.000001000.00000 81 D35 -0.06643 -0.18238 0.000001000.00000 82 D36 -0.02388 -0.18763 0.000001000.00000 83 D37 -0.06295 -0.07426 0.000001000.00000 84 D38 0.00860 -0.01088 0.000001000.00000 85 D39 -0.06032 -0.17285 0.000001000.00000 86 D40 -0.10628 -0.06887 0.000001000.00000 87 D41 -0.03473 -0.00550 0.000001000.00000 88 D42 -0.10365 -0.16747 0.000001000.00000 RFO step: Lambda0=1.040490068D-04 Lambda=-2.96076719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.06012161 RMS(Int)= 0.00848507 Iteration 2 RMS(Cart)= 0.01276906 RMS(Int)= 0.00050175 Iteration 3 RMS(Cart)= 0.00002725 RMS(Int)= 0.00050145 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63915 -0.00470 0.00000 -0.00331 -0.00324 2.63592 R2 6.86508 -0.01577 0.00000 -0.27965 -0.27996 6.58511 R3 2.03027 0.00001 0.00000 0.00024 0.00024 2.03051 R4 2.01687 -0.00007 0.00000 0.00041 0.00041 2.01728 R5 2.56470 0.00514 0.00000 0.00936 0.00925 2.57395 R6 2.03359 0.00010 0.00000 0.00020 0.00020 2.03379 R7 6.17666 -0.00122 0.00000 -0.03978 -0.03951 6.13715 R8 2.02274 0.00011 0.00000 0.00065 0.00065 2.02339 R9 2.03013 -0.00023 0.00000 -0.00027 -0.00027 2.02986 R10 2.63361 -0.00473 0.00000 -0.00371 -0.00373 2.62988 R11 2.02249 -0.00009 0.00000 0.00034 0.00034 2.02283 R12 2.02766 0.00006 0.00000 0.00045 0.00045 2.02811 R13 2.57521 0.00215 0.00000 0.00228 0.00249 2.57770 R14 2.03265 0.00017 0.00000 -0.00011 -0.00011 2.03255 R15 2.03491 -0.00055 0.00000 -0.00142 -0.00142 2.03349 R16 2.02145 -0.00001 0.00000 -0.00008 -0.00008 2.02137 A1 0.90094 0.00099 0.00000 0.01953 0.01969 0.92063 A2 2.00304 0.00019 0.00000 0.00144 0.00184 2.00488 A3 2.18264 0.00002 0.00000 -0.00382 -0.00524 2.17740 A4 2.29824 -0.00182 0.00000 -0.01729 -0.01696 2.28129 A5 1.72642 0.00196 0.00000 0.03470 0.03477 1.76120 A6 2.06305 -0.00060 0.00000 -0.01131 -0.01162 2.05142 A7 2.18013 0.00010 0.00000 -0.00915 -0.00933 2.17080 A8 2.03137 0.00028 0.00000 0.00668 0.00596 2.03733 A9 2.07137 -0.00048 0.00000 0.00099 0.00014 2.07151 A10 1.13745 -0.00044 0.00000 -0.03748 -0.03749 1.09996 A11 2.23329 -0.00139 0.00000 -0.00241 -0.00137 2.23193 A12 2.03601 0.00086 0.00000 0.00165 0.00181 2.03782 A13 2.43366 0.00221 0.00000 0.04243 0.04168 2.47534 A14 1.34042 0.00021 0.00000 0.02354 0.02353 1.36394 A15 1.99222 0.00023 0.00000 -0.00453 -0.00592 1.98629 A16 0.92034 -0.00026 0.00000 0.00557 0.00655 0.92689 A17 1.79477 0.00120 0.00000 0.00730 0.00679 1.80156 A18 2.23744 -0.00026 0.00000 0.01879 0.01873 2.25617 A19 2.12947 0.00068 0.00000 0.00071 0.00026 2.12972 A20 2.05508 -0.00016 0.00000 -0.00336 -0.00359 2.05149 A21 2.04646 -0.00069 0.00000 -0.00940 -0.00954 2.03691 A22 2.15308 -0.00028 0.00000 -0.00931 -0.01059 2.14249 A23 2.04958 0.00058 0.00000 0.00741 0.00690 2.05648 A24 2.08048 -0.00034 0.00000 0.00124 0.00070 2.08118 A25 0.99288 0.00265 0.00000 0.01356 0.01274 1.00561 A26 1.44951 -0.00100 0.00000 -0.01180 -0.01137 1.43814 A27 2.38200 0.00015 0.00000 0.02627 0.02653 2.40854 A28 2.01100 0.00104 0.00000 0.00122 0.00118 2.01218 A29 2.26317 -0.00183 0.00000 -0.00701 -0.00721 2.25596 A30 2.00175 0.00059 0.00000 0.00187 0.00164 2.00338 D1 1.13551 -0.00323 0.00000 -0.05134 -0.05264 1.08287 D2 -1.97856 0.00069 0.00000 0.01268 0.01167 -1.96689 D3 -2.97184 -0.00566 0.00000 -0.07406 -0.07459 -3.04643 D4 0.19728 -0.00174 0.00000 -0.01004 -0.01029 0.18699 D5 -0.11568 -0.00737 0.00000 -0.13123 -0.13165 -0.24733 D6 3.05344 -0.00345 0.00000 -0.06721 -0.06734 2.98609 D7 -2.55806 -0.00314 0.00000 -0.07867 -0.07895 -2.63701 D8 1.52078 -0.00377 0.00000 -0.08238 -0.08263 1.43815 D9 -0.55383 -0.00360 0.00000 -0.08341 -0.08388 -0.63771 D10 2.14399 -0.00573 0.00000 -0.11166 -0.11136 2.03263 D11 -0.06036 -0.00636 0.00000 -0.11538 -0.11504 -0.17540 D12 -2.13496 -0.00618 0.00000 -0.11640 -0.11629 -2.25126 D13 -0.32182 -0.00526 0.00000 -0.12271 -0.12221 -0.44404 D14 -2.52617 -0.00589 0.00000 -0.12643 -0.12590 -2.65206 D15 1.68241 -0.00572 0.00000 -0.12746 -0.12714 1.55527 D16 -0.88629 0.00310 0.00000 0.05208 0.05184 -0.83444 D17 3.04968 0.00073 0.00000 0.02226 0.02210 3.07178 D18 0.14495 0.00230 0.00000 0.05131 0.05068 0.19563 D19 2.22720 -0.00089 0.00000 -0.01322 -0.01355 2.21365 D20 -0.12002 -0.00326 0.00000 -0.04303 -0.04329 -0.16331 D21 -3.02475 -0.00169 0.00000 -0.01399 -0.01471 -3.03946 D22 -2.71345 -0.00215 0.00000 -0.05420 -0.05335 -2.76680 D23 -0.60771 -0.00213 0.00000 -0.05980 -0.05921 -0.66692 D24 1.85271 -0.00191 0.00000 -0.04092 -0.04061 1.81210 D25 -0.61709 -0.00445 0.00000 -0.09243 -0.09266 -0.70975 D26 1.48865 -0.00443 0.00000 -0.09803 -0.09852 1.39012 D27 -2.33412 -0.00421 0.00000 -0.07915 -0.07992 -2.41404 D28 1.33499 -0.00337 0.00000 -0.06290 -0.06201 1.27299 D29 -2.84245 -0.00336 0.00000 -0.06851 -0.06787 -2.91032 D30 -0.38204 -0.00313 0.00000 -0.04962 -0.04926 -0.43130 D31 1.33112 -0.00630 0.00000 -0.11279 -0.11286 1.21826 D32 -1.80007 -0.00162 0.00000 -0.03892 -0.03895 -1.83902 D33 -0.09263 -0.00728 0.00000 -0.12699 -0.12734 -0.21998 D34 3.05936 -0.00260 0.00000 -0.05312 -0.05344 3.00592 D35 -2.88327 -0.00659 0.00000 -0.08595 -0.08593 -2.96920 D36 0.26873 -0.00191 0.00000 -0.01207 -0.01203 0.25670 D37 -0.93524 0.00275 0.00000 0.05938 0.05891 -0.87633 D38 0.14980 0.00257 0.00000 0.05258 0.05212 0.20192 D39 -3.12943 0.00071 0.00000 0.01587 0.01589 -3.11354 D40 2.19578 -0.00201 0.00000 -0.01570 -0.01596 2.17981 D41 -3.00238 -0.00219 0.00000 -0.02250 -0.02274 -3.02512 D42 0.00158 -0.00405 0.00000 -0.05921 -0.05898 -0.05740 Item Value Threshold Converged? Maximum Force 0.015772 0.000450 NO RMS Force 0.003431 0.000300 NO Maximum Displacement 0.197352 0.001800 NO RMS Displacement 0.068374 0.001200 NO Predicted change in Energy=-1.710375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755825 0.057393 0.079107 2 6 0 0.995238 -1.034629 -0.338803 3 6 0 0.034230 -0.978894 -1.302444 4 6 0 -0.051371 1.312132 0.997783 5 6 0 -1.104655 0.905236 0.184289 6 6 0 -1.701501 -0.315366 0.305003 7 1 0 2.533349 -0.176269 0.782959 8 1 0 1.131994 -1.955112 0.201837 9 1 0 -1.400771 1.557904 -0.617714 10 1 0 -1.440508 -0.869187 1.189937 11 1 0 -2.494542 -0.741178 -0.272877 12 1 0 1.825227 0.986076 -0.442700 13 1 0 -0.539233 -1.787760 -1.706601 14 1 0 -0.011652 -0.079714 -1.888259 15 1 0 0.219435 0.778317 1.885217 16 1 0 0.248935 2.341050 0.943266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.438537 1.362074 0.000000 4 C 2.384175 2.896401 3.247641 0.000000 5 C 2.985338 2.906244 2.656573 1.391670 0.000000 6 C 3.484692 2.864302 2.457014 2.419013 1.364062 7 H 1.074500 2.088281 3.352418 2.990362 3.842283 8 H 2.110546 1.076235 2.102606 3.564935 3.631047 9 H 3.563873 3.541169 2.993898 2.119225 1.075578 10 H 3.508424 2.880499 2.898077 2.593218 2.067052 11 H 4.339035 3.502717 2.740658 3.435076 2.202604 12 H 1.067498 2.186991 2.794268 2.388079 2.997308 13 H 3.443927 2.189218 1.070732 4.142587 3.338771 14 H 2.648264 2.080024 1.074154 3.204380 2.541699 15 H 2.478357 2.972357 3.644622 1.070436 2.159278 16 H 2.869246 3.687259 4.013893 1.073232 2.114193 6 7 8 9 10 6 C 0.000000 7 H 4.264005 0.000000 8 H 3.275378 2.337900 0.000000 9 H 2.109736 4.521785 4.407703 0.000000 10 H 1.076078 4.054295 2.961983 3.026541 0.000000 11 H 1.069662 5.168520 3.853668 2.569246 1.807539 12 H 3.832834 1.831591 3.089755 3.280957 4.095428 13 H 2.750520 4.270312 2.542271 3.622345 3.169543 14 H 2.778762 3.690766 3.032086 2.495141 3.484277 15 H 2.717206 2.735033 3.337389 3.081799 2.439897 16 H 3.356802 3.403108 4.448203 2.402396 3.636026 11 12 13 14 15 11 H 0.000000 12 H 4.655389 0.000000 13 H 2.640858 3.857756 0.000000 14 H 3.035084 2.568982 1.796875 0.000000 15 H 3.785750 2.835653 4.479005 3.876691 0.000000 16 H 4.301836 2.498309 4.968910 3.734372 1.824904 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 -1.477133 -0.969510 -0.017375 2 6 0 -1.389283 0.383259 0.311186 3 6 0 -0.798238 1.328094 -0.471884 4 6 0 0.864434 -1.415081 0.035738 5 6 0 1.383373 -0.182951 -0.350660 6 6 0 1.423575 0.895389 0.483746 7 1 0 -2.054911 -1.563997 0.666223 8 1 0 -1.743799 0.668549 1.286486 9 1 0 1.692281 -0.066985 -1.374376 10 1 0 1.209146 0.685281 1.517099 11 1 0 1.773903 1.887546 0.291209 12 1 0 -1.292575 -1.373196 -0.988215 13 1 0 -0.750401 2.384592 -0.304582 14 1 0 -0.543731 1.035793 -1.473679 15 1 0 0.650549 -1.645220 1.059027 16 1 0 1.019170 -2.247561 -0.623702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531241 3.3340983 2.2571269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6679273351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.577867417 A.U. after 13 cycles Convg = 0.3139D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024850142 -0.001682178 0.002379792 2 6 0.016279699 -0.005876306 -0.007747675 3 6 -0.010521670 0.010381779 0.005006445 4 6 0.005201024 -0.011233246 -0.004765406 5 6 -0.012219592 0.015282952 0.013207814 6 6 0.025103462 -0.008833203 -0.004157518 7 1 -0.002742220 0.010785622 0.006714821 8 1 -0.000497798 0.000130293 0.000057218 9 1 0.000369118 -0.000187366 -0.000322339 10 1 -0.000093478 -0.006359622 -0.004361369 11 1 -0.003600435 0.011219503 -0.003702725 12 1 0.006745395 -0.006359252 -0.011148239 13 1 0.006049460 -0.007361346 0.005616521 14 1 -0.003979777 -0.000942579 -0.000798258 15 1 -0.008845773 0.003096865 0.004599361 16 1 0.007602728 -0.002061917 -0.000578443 ------------------------------------------------------------------- Cartesian Forces: Max 0.025103462 RMS 0.008649108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012360033 RMS 0.003027425 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11127 0.00209 0.00985 0.01332 0.01937 Eigenvalues --- 0.02087 0.02288 0.02587 0.02625 0.02773 Eigenvalues --- 0.03084 0.03144 0.03781 0.04517 0.05533 Eigenvalues --- 0.05947 0.08253 0.08312 0.10519 0.11645 Eigenvalues --- 0.12092 0.12305 0.12609 0.13545 0.15030 Eigenvalues --- 0.15991 0.16022 0.22542 0.37221 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37236 0.37286 0.38632 0.41443 Eigenvalues --- 0.43232 0.455291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D32 D31 A10 D12 1 0.29689 -0.28173 -0.27251 0.26096 0.22518 D2 A1 D1 D15 D36 1 -0.20857 -0.19451 -0.18797 0.18486 -0.18460 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02967 -0.11226 -0.00248 -0.11127 2 R2 -0.65215 -0.05639 -0.02559 0.00209 3 R3 0.00010 0.00092 0.00432 0.00985 4 R4 -0.00006 -0.00291 -0.00744 0.01332 5 R5 -0.04253 0.08004 -0.00234 0.01937 6 R6 0.00014 0.00011 -0.00365 0.02087 7 R7 0.63446 0.01899 -0.00073 0.02288 8 R8 0.00002 0.00039 -0.00107 0.02587 9 R9 0.00009 -0.00888 0.00119 0.02625 10 R10 -0.03207 -0.13935 -0.00099 0.02773 11 R11 0.00001 -0.00295 -0.00273 0.03084 12 R12 0.00007 0.00081 -0.00438 0.03144 13 R13 0.04681 0.06247 -0.00081 0.03781 14 R14 0.00012 0.00330 0.00012 0.04517 15 R15 0.00013 -0.00321 0.00084 0.05533 16 R16 -0.00001 -0.00052 -0.00018 0.05947 17 A1 0.07201 -0.19451 0.00081 0.08253 18 A2 0.00559 0.05991 -0.00128 0.08312 19 A3 -0.00774 -0.00102 0.00014 0.10519 20 A4 -0.01688 0.13043 0.00022 0.11645 21 A5 0.00568 -0.08342 0.00018 0.12092 22 A6 -0.01507 -0.00348 0.00017 0.12305 23 A7 0.01639 0.05366 -0.00008 0.12609 24 A8 -0.00217 -0.01880 0.00008 0.13545 25 A9 -0.01746 -0.03311 0.00140 0.15030 26 A10 -0.07609 0.26096 -0.00028 0.15991 27 A11 -0.00357 -0.09840 -0.00061 0.16022 28 A12 -0.00102 0.03908 -0.00295 0.22542 29 A13 0.03229 -0.07936 -0.00037 0.37221 30 A14 -0.00409 -0.09569 -0.00001 0.37229 31 A15 0.02008 0.03532 -0.00006 0.37230 32 A16 -0.08306 -0.16196 0.00007 0.37230 33 A17 -0.00878 -0.12037 -0.00007 0.37230 34 A18 0.02181 0.12113 0.00019 0.37230 35 A19 0.00900 0.00310 0.00012 0.37231 36 A20 -0.00156 0.05039 -0.00012 0.37233 37 A21 0.01454 0.01396 -0.00005 0.37236 38 A22 -0.01330 0.01804 -0.00027 0.37286 39 A23 -0.00225 -0.00678 -0.00213 0.38632 40 A24 0.01259 -0.01056 0.00038 0.41443 41 A25 0.08216 0.29689 -0.00076 0.43232 42 A26 -0.00139 -0.12167 -0.00123 0.45529 43 A27 -0.03298 -0.05504 0.000001000.00000 44 A28 -0.00073 0.02104 0.000001000.00000 45 A29 0.01111 -0.06320 0.000001000.00000 46 A30 -0.01960 0.02012 0.000001000.00000 47 D1 0.06998 -0.18797 0.000001000.00000 48 D2 0.11288 -0.20857 0.000001000.00000 49 D3 0.04925 -0.07067 0.000001000.00000 50 D4 0.09214 -0.09126 0.000001000.00000 51 D5 -0.01106 0.11529 0.000001000.00000 52 D6 0.03183 0.09470 0.000001000.00000 53 D7 -0.00465 -0.13204 0.000001000.00000 54 D8 0.04730 -0.07967 0.000001000.00000 55 D9 0.09485 0.05968 0.000001000.00000 56 D10 -0.08496 0.03346 0.000001000.00000 57 D11 -0.03300 0.08583 0.000001000.00000 58 D12 0.01454 0.22518 0.000001000.00000 59 D13 -0.04139 -0.00686 0.000001000.00000 60 D14 0.01057 0.04550 0.000001000.00000 61 D15 0.05812 0.18486 0.000001000.00000 62 D16 0.07070 -0.06684 0.000001000.00000 63 D17 0.07512 -0.11344 0.000001000.00000 64 D18 -0.00225 -0.00590 0.000001000.00000 65 D19 0.02781 -0.04505 0.000001000.00000 66 D20 0.03223 -0.09166 0.000001000.00000 67 D21 -0.04514 0.01588 0.000001000.00000 68 D22 0.01919 -0.10545 0.000001000.00000 69 D23 0.05082 0.01359 0.000001000.00000 70 D24 0.09571 0.01746 0.000001000.00000 71 D25 -0.07247 0.03263 0.000001000.00000 72 D26 -0.04084 0.15167 0.000001000.00000 73 D27 0.00405 0.15554 0.000001000.00000 74 D28 -0.03408 -0.05905 0.000001000.00000 75 D29 -0.00244 0.05999 0.000001000.00000 76 D30 0.04245 0.06386 0.000001000.00000 77 D31 -0.07792 -0.27251 0.000001000.00000 78 D32 -0.03740 -0.28173 0.000001000.00000 79 D33 0.00309 0.02285 0.000001000.00000 80 D34 0.04361 0.01363 0.000001000.00000 81 D35 -0.06348 -0.17538 0.000001000.00000 82 D36 -0.02295 -0.18460 0.000001000.00000 83 D37 -0.06302 -0.07050 0.000001000.00000 84 D38 0.00766 -0.00999 0.000001000.00000 85 D39 -0.06271 -0.16981 0.000001000.00000 86 D40 -0.10481 -0.06095 0.000001000.00000 87 D41 -0.03413 -0.00045 0.000001000.00000 88 D42 -0.10449 -0.16027 0.000001000.00000 RFO step: Lambda0=5.520438697D-05 Lambda=-2.61547754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.06527963 RMS(Int)= 0.00815100 Iteration 2 RMS(Cart)= 0.01203169 RMS(Int)= 0.00067120 Iteration 3 RMS(Cart)= 0.00002516 RMS(Int)= 0.00067099 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00168 0.00000 -0.00513 -0.00447 2.63145 R2 6.58511 -0.01236 0.00000 -0.27456 -0.27524 6.30987 R3 2.03051 0.00007 0.00000 0.00079 0.00079 2.03130 R4 2.01728 0.00036 0.00000 0.00193 0.00193 2.01921 R5 2.57395 -0.00122 0.00000 -0.00204 -0.00206 2.57189 R6 2.03379 -0.00015 0.00000 -0.00071 -0.00071 2.03308 R7 6.13715 -0.00103 0.00000 -0.03598 -0.03602 6.10113 R8 2.02339 0.00020 0.00000 0.00129 0.00129 2.02468 R9 2.02986 -0.00018 0.00000 -0.00081 -0.00081 2.02905 R10 2.62988 -0.00068 0.00000 -0.00217 -0.00192 2.62796 R11 2.02283 0.00003 0.00000 0.00051 0.00051 2.02334 R12 2.02811 0.00018 0.00000 0.00145 0.00145 2.02956 R13 2.57770 -0.00016 0.00000 0.00257 0.00342 2.58112 R14 2.03255 0.00003 0.00000 -0.00024 -0.00024 2.03230 R15 2.03349 -0.00034 0.00000 -0.00172 -0.00172 2.03177 R16 2.02137 0.00020 0.00000 0.00088 0.00088 2.02225 A1 0.92063 0.00236 0.00000 0.01663 0.01744 0.93807 A2 2.00488 -0.00048 0.00000 -0.00024 -0.00071 2.00417 A3 2.17740 0.00012 0.00000 -0.00585 -0.00721 2.17019 A4 2.28129 -0.00148 0.00000 0.00045 0.00103 2.28232 A5 1.76120 0.00195 0.00000 0.03581 0.03518 1.79637 A6 2.05142 -0.00067 0.00000 -0.01617 -0.01686 2.03457 A7 2.17080 -0.00180 0.00000 -0.01687 -0.01636 2.15444 A8 2.03733 0.00123 0.00000 0.01094 0.00975 2.04708 A9 2.07151 0.00030 0.00000 0.00045 -0.00106 2.07044 A10 1.09996 -0.00065 0.00000 -0.01945 -0.01982 1.08015 A11 2.23193 -0.00080 0.00000 -0.00551 -0.00496 2.22696 A12 2.03782 0.00041 0.00000 0.00162 0.00173 2.03955 A13 2.47534 0.00165 0.00000 0.03392 0.03323 2.50857 A14 1.36394 0.00068 0.00000 0.02599 0.02624 1.39018 A15 1.98629 0.00004 0.00000 -0.00626 -0.00766 1.97863 A16 0.92689 0.00179 0.00000 0.01352 0.01488 0.94177 A17 1.80156 0.00082 0.00000 -0.00131 -0.00169 1.79988 A18 2.25617 -0.00020 0.00000 0.03369 0.03335 2.28952 A19 2.12972 0.00039 0.00000 -0.00260 -0.00322 2.12651 A20 2.05149 -0.00084 0.00000 -0.00491 -0.00559 2.04589 A21 2.03691 -0.00044 0.00000 -0.01159 -0.01192 2.02500 A22 2.14249 -0.00191 0.00000 -0.01956 -0.02068 2.12181 A23 2.05648 0.00106 0.00000 0.00941 0.00859 2.06508 A24 2.08118 0.00057 0.00000 0.00442 0.00363 2.08481 A25 1.00561 0.00144 0.00000 0.03398 0.03339 1.03900 A26 1.43814 -0.00055 0.00000 -0.01996 -0.01952 1.41861 A27 2.40854 0.00130 0.00000 0.04150 0.04156 2.45010 A28 2.01218 0.00060 0.00000 0.00202 0.00195 2.01413 A29 2.25596 -0.00085 0.00000 -0.00453 -0.00648 2.24948 A30 2.00338 -0.00008 0.00000 -0.00708 -0.00703 1.99635 D1 1.08287 -0.00245 0.00000 -0.07715 -0.07894 1.00393 D2 -1.96689 0.00092 0.00000 -0.00647 -0.00791 -1.97480 D3 -3.04643 -0.00389 0.00000 -0.07554 -0.07616 -3.12260 D4 0.18699 -0.00052 0.00000 -0.00486 -0.00513 0.18186 D5 -0.24733 -0.00748 0.00000 -0.15307 -0.15366 -0.40099 D6 2.98609 -0.00411 0.00000 -0.08239 -0.08263 2.90346 D7 -2.63701 -0.00343 0.00000 -0.11204 -0.11278 -2.74980 D8 1.43815 -0.00381 0.00000 -0.11089 -0.11125 1.32690 D9 -0.63771 -0.00362 0.00000 -0.09511 -0.09512 -0.73283 D10 2.03263 -0.00573 0.00000 -0.12514 -0.12539 1.90724 D11 -0.17540 -0.00612 0.00000 -0.12398 -0.12385 -0.29925 D12 -2.25126 -0.00592 0.00000 -0.10821 -0.10773 -2.35898 D13 -0.44404 -0.00556 0.00000 -0.15330 -0.15323 -0.59727 D14 -2.65206 -0.00595 0.00000 -0.15214 -0.15170 -2.80376 D15 1.55527 -0.00575 0.00000 -0.13637 -0.13557 1.41970 D16 -0.83444 0.00244 0.00000 0.04685 0.04592 -0.78852 D17 3.07178 0.00079 0.00000 0.01575 0.01557 3.08735 D18 0.19563 0.00246 0.00000 0.06529 0.06442 0.26005 D19 2.21365 -0.00095 0.00000 -0.02463 -0.02549 2.18816 D20 -0.16331 -0.00260 0.00000 -0.05573 -0.05584 -0.21915 D21 -3.03946 -0.00092 0.00000 -0.00619 -0.00699 -3.04645 D22 -2.76680 -0.00229 0.00000 -0.07526 -0.07415 -2.84095 D23 -0.66692 -0.00270 0.00000 -0.07983 -0.07933 -0.74625 D24 1.81210 -0.00250 0.00000 -0.05613 -0.05599 1.75611 D25 -0.70975 -0.00419 0.00000 -0.10367 -0.10353 -0.81328 D26 1.39012 -0.00460 0.00000 -0.10825 -0.10871 1.28141 D27 -2.41404 -0.00440 0.00000 -0.08455 -0.08537 -2.49941 D28 1.27299 -0.00271 0.00000 -0.06923 -0.06802 1.20497 D29 -2.91032 -0.00312 0.00000 -0.07380 -0.07320 -2.98352 D30 -0.43130 -0.00292 0.00000 -0.05010 -0.04986 -0.48116 D31 1.21826 -0.00517 0.00000 -0.15100 -0.15027 1.06800 D32 -1.83902 -0.00128 0.00000 -0.07171 -0.07131 -1.91033 D33 -0.21998 -0.00734 0.00000 -0.16118 -0.16125 -0.38123 D34 3.00592 -0.00345 0.00000 -0.08189 -0.08229 2.92363 D35 -2.96920 -0.00465 0.00000 -0.10345 -0.10309 -3.07229 D36 0.25670 -0.00076 0.00000 -0.02416 -0.02413 0.23257 D37 -0.87633 0.00271 0.00000 0.06329 0.06260 -0.81373 D38 0.20192 0.00257 0.00000 0.06170 0.06122 0.26314 D39 -3.11354 0.00010 0.00000 -0.00986 -0.01014 -3.12368 D40 2.17981 -0.00122 0.00000 -0.01686 -0.01702 2.16279 D41 -3.02512 -0.00136 0.00000 -0.01846 -0.01840 -3.04352 D42 -0.05740 -0.00382 0.00000 -0.09001 -0.08976 -0.14716 Item Value Threshold Converged? Maximum Force 0.012360 0.000450 NO RMS Force 0.003027 0.000300 NO Maximum Displacement 0.229432 0.001800 NO RMS Displacement 0.071461 0.001200 NO Predicted change in Energy=-1.739187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683601 0.097890 0.074422 2 6 0 0.976186 -1.034026 -0.322302 3 6 0 -0.012724 -1.011020 -1.257079 4 6 0 -0.011591 1.284580 1.013152 5 6 0 -1.085336 0.938563 0.199968 6 6 0 -1.626349 -0.315345 0.224957 7 1 0 2.447507 -0.081691 0.809029 8 1 0 1.125991 -1.934197 0.247548 9 1 0 -1.390414 1.630947 -0.564311 10 1 0 -1.347940 -0.921034 1.068527 11 1 0 -2.435012 -0.709763 -0.354412 12 1 0 1.787449 0.981809 -0.516881 13 1 0 -0.565926 -1.843000 -1.644004 14 1 0 -0.079608 -0.132628 -1.870958 15 1 0 0.217571 0.742096 1.907361 16 1 0 0.316595 2.306819 0.984982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392502 0.000000 3 C 2.424891 1.360985 0.000000 4 C 2.272251 2.852206 3.228581 0.000000 5 C 2.896464 2.900646 2.659766 1.390655 0.000000 6 C 3.339041 2.754847 2.298735 2.405920 1.365871 7 H 1.074918 2.086058 3.344427 2.820554 3.727311 8 H 2.114304 1.075862 2.100674 3.498681 3.625601 9 H 3.493968 3.572317 3.059077 2.123561 1.075449 10 H 3.349134 2.710855 2.683159 2.579463 2.069168 11 H 4.218907 3.426726 2.602507 3.423537 2.201350 12 H 1.068520 2.181651 2.785657 2.381012 2.961188 13 H 3.432261 2.186193 1.071416 4.141198 3.377441 14 H 2.635630 2.079796 1.073728 3.214218 2.539227 15 H 2.433908 2.949832 3.624933 1.070707 2.156701 16 H 2.752670 3.647643 4.017879 1.073999 2.110399 6 7 8 9 10 6 C 0.000000 7 H 4.122139 0.000000 8 H 3.193206 2.343810 0.000000 9 H 2.113448 4.421406 4.438656 0.000000 10 H 1.075166 3.895799 2.796576 3.029946 0.000000 11 H 1.070127 5.058365 3.813442 2.571802 1.803085 12 H 3.726519 1.823389 3.086255 3.243831 3.995622 13 H 2.636521 4.266187 2.539462 3.730124 2.969746 14 H 2.611255 3.683915 3.031037 2.556509 3.297093 15 H 2.710850 2.618696 3.277614 3.079746 2.433202 16 H 3.350882 3.205733 4.380086 2.402289 3.632726 11 12 13 14 15 11 H 0.000000 12 H 4.551592 0.000000 13 H 2.537865 3.845559 0.000000 14 H 2.860232 2.561522 1.792591 0.000000 15 H 3.776204 2.898090 4.461926 3.889621 0.000000 16 H 4.297102 2.484885 4.991133 3.776807 1.819052 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 -1.312996 -1.072449 -0.074045 2 6 0 -1.404144 0.267919 0.292246 3 6 0 -0.861292 1.282587 -0.434419 4 6 0 0.936868 -1.348154 0.084766 5 6 0 1.405421 -0.104658 -0.325233 6 6 0 1.244246 1.010404 0.446948 7 1 0 -1.807602 -1.756809 0.591135 8 1 0 -1.796274 0.486517 1.269961 9 1 0 1.765329 -0.002137 -1.333472 10 1 0 0.972224 0.826978 1.470833 11 1 0 1.541657 2.017844 0.242541 12 1 0 -1.143197 -1.414426 -1.072020 13 1 0 -0.929510 2.334224 -0.241187 14 1 0 -0.560942 1.052847 -1.439358 15 1 0 0.751215 -1.569995 1.115656 16 1 0 1.158485 -2.188936 -0.545666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5705085 3.5701608 2.3373764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3480042004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594265498 A.U. after 14 cycles Convg = 0.7198D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018024671 -0.000563796 0.004461000 2 6 0.016251986 -0.005108362 -0.003092936 3 6 -0.015419672 0.012283264 -0.000075747 4 6 0.005228642 -0.008506780 -0.005435801 5 6 -0.009006363 0.011784140 0.010656440 6 6 0.020186428 -0.012037075 -0.004043943 7 1 -0.001543595 0.009779564 0.004293497 8 1 0.000025646 0.000188181 0.000405575 9 1 0.000466020 -0.000030599 -0.000095054 10 1 -0.001873549 -0.004883212 -0.003115181 11 1 -0.004340409 0.011165993 -0.002290794 12 1 0.004970614 -0.006018911 -0.009066498 13 1 0.006273544 -0.007033823 0.005521702 14 1 -0.002190617 -0.001446893 -0.002036759 15 1 -0.007518475 0.002335071 0.003503000 16 1 0.006514472 -0.001906762 0.000411500 ------------------------------------------------------------------- Cartesian Forces: Max 0.020186428 RMS 0.007585318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008114524 RMS 0.002522315 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10957 0.00615 0.00985 0.01386 0.01940 Eigenvalues --- 0.02089 0.02288 0.02546 0.02595 0.02791 Eigenvalues --- 0.03082 0.03177 0.03750 0.04597 0.05454 Eigenvalues --- 0.05965 0.07973 0.08289 0.10401 0.11384 Eigenvalues --- 0.12062 0.12215 0.12936 0.13867 0.15075 Eigenvalues --- 0.15851 0.15948 0.22375 0.37221 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37233 0.37237 0.37286 0.38800 0.41638 Eigenvalues --- 0.43228 0.456231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D32 D31 A10 D12 1 0.29428 -0.27081 -0.25769 0.25738 0.23749 D2 A1 D15 D1 D36 1 -0.21214 -0.19672 0.19544 -0.18782 -0.18018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03067 -0.11153 -0.00445 -0.10957 2 R2 -0.65145 -0.04129 -0.01977 0.00615 3 R3 0.00005 0.00092 0.00486 0.00985 4 R4 -0.00002 -0.00291 -0.00757 0.01386 5 R5 -0.04058 0.07987 -0.00147 0.01940 6 R6 0.00006 0.00016 -0.00160 0.02089 7 R7 0.64039 0.02488 -0.00039 0.02288 8 R8 0.00001 0.00034 -0.00097 0.02546 9 R9 0.00004 -0.00877 0.00072 0.02595 10 R10 -0.03137 -0.14022 -0.00009 0.02791 11 R11 0.00001 -0.00294 0.00068 0.03082 12 R12 0.00004 0.00075 -0.00354 0.03177 13 R13 0.04448 0.06363 -0.00034 0.03750 14 R14 0.00006 0.00329 -0.00004 0.04597 15 R15 0.00005 -0.00313 -0.00011 0.05454 16 R16 0.00000 -0.00050 0.00045 0.05965 17 A1 0.07302 -0.19672 0.00042 0.07973 18 A2 0.00596 0.06039 0.00065 0.08289 19 A3 -0.01225 0.01027 0.00085 0.10401 20 A4 -0.01530 0.13474 -0.00093 0.11384 21 A5 0.00616 -0.09457 -0.00016 0.12062 22 A6 -0.01548 -0.00026 -0.00036 0.12215 23 A7 0.00915 0.05111 -0.00027 0.12936 24 A8 0.00327 -0.01679 -0.00042 0.13867 25 A9 -0.01794 -0.03050 0.00152 0.15075 26 A10 -0.07529 0.25738 -0.00031 0.15851 27 A11 -0.00157 -0.10106 -0.00017 0.15948 28 A12 0.00062 0.03468 -0.00195 0.22375 29 A13 0.02886 -0.07987 -0.00036 0.37221 30 A14 -0.00152 -0.09064 0.00022 0.37229 31 A15 0.01887 0.03817 0.00002 0.37230 32 A16 -0.07771 -0.16641 0.00003 0.37230 33 A17 -0.00922 -0.11791 0.00004 0.37230 34 A18 0.01910 0.11537 0.00020 0.37231 35 A19 0.01182 0.00853 0.00030 0.37231 36 A20 -0.00290 0.05457 -0.00021 0.37233 37 A21 0.01543 0.01709 0.00005 0.37237 38 A22 -0.01220 0.01733 -0.00014 0.37286 39 A23 -0.00688 -0.00862 0.00321 0.38800 40 A24 0.01365 -0.00675 0.00395 0.41638 41 A25 0.07981 0.29428 0.00235 0.43228 42 A26 0.00024 -0.12278 -0.00278 0.45623 43 A27 -0.03132 -0.05071 0.000001000.00000 44 A28 -0.00034 0.02044 0.000001000.00000 45 A29 0.00643 -0.07306 0.000001000.00000 46 A30 -0.01952 0.02120 0.000001000.00000 47 D1 0.06803 -0.18782 0.000001000.00000 48 D2 0.10943 -0.21214 0.000001000.00000 49 D3 0.05063 -0.06859 0.000001000.00000 50 D4 0.09203 -0.09292 0.000001000.00000 51 D5 -0.01117 0.12178 0.000001000.00000 52 D6 0.03024 0.09746 0.000001000.00000 53 D7 -0.00817 -0.12734 0.000001000.00000 54 D8 0.04234 -0.07410 0.000001000.00000 55 D9 0.08866 0.07296 0.000001000.00000 56 D10 -0.08763 0.03719 0.000001000.00000 57 D11 -0.03713 0.09043 0.000001000.00000 58 D12 0.00920 0.23749 0.000001000.00000 59 D13 -0.04320 -0.00485 0.000001000.00000 60 D14 0.00730 0.04838 0.000001000.00000 61 D15 0.05362 0.19544 0.000001000.00000 62 D16 0.06517 -0.07771 0.000001000.00000 63 D17 0.07076 -0.11461 0.000001000.00000 64 D18 -0.00473 -0.01042 0.000001000.00000 65 D19 0.02514 -0.05175 0.000001000.00000 66 D20 0.03073 -0.08865 0.000001000.00000 67 D21 -0.04475 0.01555 0.000001000.00000 68 D22 0.01491 -0.10659 0.000001000.00000 69 D23 0.04789 0.01238 0.000001000.00000 70 D24 0.09312 0.01848 0.000001000.00000 71 D25 -0.08016 0.03972 0.000001000.00000 72 D26 -0.04719 0.15869 0.000001000.00000 73 D27 -0.00196 0.16479 0.000001000.00000 74 D28 -0.03628 -0.05863 0.000001000.00000 75 D29 -0.00330 0.06034 0.000001000.00000 76 D30 0.04193 0.06644 0.000001000.00000 77 D31 -0.07341 -0.25769 0.000001000.00000 78 D32 -0.03634 -0.27081 0.000001000.00000 79 D33 0.00484 0.03652 0.000001000.00000 80 D34 0.04191 0.02339 0.000001000.00000 81 D35 -0.05922 -0.16705 0.000001000.00000 82 D36 -0.02215 -0.18018 0.000001000.00000 83 D37 -0.06263 -0.06395 0.000001000.00000 84 D38 0.00635 -0.00794 0.000001000.00000 85 D39 -0.06626 -0.16650 0.000001000.00000 86 D40 -0.10202 -0.05082 0.000001000.00000 87 D41 -0.03304 0.00520 0.000001000.00000 88 D42 -0.10564 -0.15336 0.000001000.00000 RFO step: Lambda0=1.808021651D-04 Lambda=-1.88085332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.06976542 RMS(Int)= 0.00632848 Iteration 2 RMS(Cart)= 0.00864649 RMS(Int)= 0.00092053 Iteration 3 RMS(Cart)= 0.00001568 RMS(Int)= 0.00092046 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63145 -0.00054 0.00000 -0.00632 -0.00562 2.62583 R2 6.30987 -0.00811 0.00000 -0.25132 -0.25195 6.05792 R3 2.03130 0.00020 0.00000 0.00197 0.00197 2.03327 R4 2.01921 0.00052 0.00000 0.00297 0.00297 2.02218 R5 2.57189 0.00536 0.00000 0.02775 0.02749 2.59938 R6 2.03308 0.00006 0.00000 -0.00009 -0.00009 2.03299 R7 6.10113 -0.00209 0.00000 -0.07889 -0.07885 6.02229 R8 2.02468 0.00023 0.00000 0.00194 0.00194 2.02662 R9 2.02905 0.00012 0.00000 0.00001 0.00001 2.02907 R10 2.62796 0.00021 0.00000 -0.00338 -0.00338 2.62458 R11 2.02334 0.00013 0.00000 0.00045 0.00045 2.02379 R12 2.02956 0.00016 0.00000 0.00220 0.00220 2.03177 R13 2.58112 0.00294 0.00000 0.01871 0.01963 2.60075 R14 2.03230 -0.00008 0.00000 -0.00048 -0.00048 2.03183 R15 2.03177 -0.00018 0.00000 -0.00193 -0.00193 2.02984 R16 2.02225 0.00040 0.00000 0.00239 0.00239 2.02463 A1 0.93807 0.00146 0.00000 0.00268 0.00370 0.94177 A2 2.00417 0.00058 0.00000 0.01473 0.01415 2.01832 A3 2.17019 -0.00106 0.00000 -0.01751 -0.01801 2.15219 A4 2.28232 -0.00021 0.00000 0.02471 0.02557 2.30788 A5 1.79637 0.00099 0.00000 0.01420 0.01283 1.80920 A6 2.03457 -0.00062 0.00000 -0.01845 -0.01892 2.01565 A7 2.15444 -0.00222 0.00000 -0.02047 -0.01992 2.13452 A8 2.04708 0.00076 0.00000 0.00661 0.00545 2.05254 A9 2.07044 0.00105 0.00000 0.00369 0.00185 2.07230 A10 1.08015 -0.00136 0.00000 -0.00722 -0.00755 1.07259 A11 2.22696 -0.00052 0.00000 -0.01901 -0.01868 2.20828 A12 2.03955 0.00046 0.00000 0.00360 0.00298 2.04253 A13 2.50857 0.00168 0.00000 0.03150 0.03057 2.53915 A14 1.39018 0.00168 0.00000 0.04506 0.04518 1.43536 A15 1.97863 -0.00046 0.00000 -0.00676 -0.00941 1.96922 A16 0.94177 0.00092 0.00000 0.00891 0.00962 0.95138 A17 1.79988 0.00077 0.00000 -0.01516 -0.01517 1.78471 A18 2.28952 -0.00003 0.00000 0.04031 0.03983 2.32935 A19 2.12651 -0.00040 0.00000 -0.01046 -0.01100 2.11551 A20 2.04589 0.00005 0.00000 0.00656 0.00621 2.05210 A21 2.02500 -0.00047 0.00000 -0.01160 -0.01162 2.01338 A22 2.12181 -0.00204 0.00000 -0.02334 -0.02455 2.09726 A23 2.06508 0.00084 0.00000 0.00711 0.00643 2.07151 A24 2.08481 0.00076 0.00000 0.00565 0.00506 2.08987 A25 1.03900 0.00008 0.00000 0.03919 0.03843 1.07743 A26 1.41861 0.00077 0.00000 -0.00418 -0.00404 1.41457 A27 2.45010 0.00246 0.00000 0.06999 0.07093 2.52103 A28 2.01413 0.00079 0.00000 0.00520 0.00393 2.01806 A29 2.24948 -0.00065 0.00000 -0.01794 -0.02206 2.22742 A30 1.99635 -0.00083 0.00000 -0.01308 -0.01483 1.98152 D1 1.00393 -0.00208 0.00000 -0.09878 -0.10100 0.90294 D2 -1.97480 0.00074 0.00000 -0.02594 -0.02789 -2.00269 D3 -3.12260 -0.00257 0.00000 -0.07635 -0.07697 3.08361 D4 0.18186 0.00025 0.00000 -0.00351 -0.00387 0.17799 D5 -0.40099 -0.00564 0.00000 -0.13706 -0.13781 -0.53881 D6 2.90346 -0.00282 0.00000 -0.06422 -0.06471 2.83876 D7 -2.74980 -0.00230 0.00000 -0.12573 -0.12641 -2.87621 D8 1.32690 -0.00264 0.00000 -0.11163 -0.11166 1.21523 D9 -0.73283 -0.00342 0.00000 -0.11765 -0.11739 -0.85023 D10 1.90724 -0.00450 0.00000 -0.13289 -0.13336 1.77388 D11 -0.29925 -0.00484 0.00000 -0.11879 -0.11861 -0.41786 D12 -2.35898 -0.00562 0.00000 -0.12481 -0.12434 -2.48332 D13 -0.59727 -0.00465 0.00000 -0.15862 -0.15881 -0.75608 D14 -2.80376 -0.00499 0.00000 -0.14452 -0.14407 -2.94783 D15 1.41970 -0.00577 0.00000 -0.15054 -0.14980 1.26990 D16 -0.78852 0.00224 0.00000 0.04021 0.03902 -0.74950 D17 3.08735 0.00090 0.00000 0.00550 0.00554 3.09289 D18 0.26005 0.00303 0.00000 0.09550 0.09442 0.35447 D19 2.18816 -0.00064 0.00000 -0.03333 -0.03459 2.15357 D20 -0.21915 -0.00198 0.00000 -0.06804 -0.06808 -0.28723 D21 -3.04645 0.00015 0.00000 0.02196 0.02081 -3.02565 D22 -2.84095 -0.00120 0.00000 -0.08171 -0.08024 -2.92119 D23 -0.74625 -0.00238 0.00000 -0.08539 -0.08474 -0.83100 D24 1.75611 -0.00201 0.00000 -0.07301 -0.07271 1.68340 D25 -0.81328 -0.00365 0.00000 -0.12059 -0.12046 -0.93374 D26 1.28141 -0.00483 0.00000 -0.12427 -0.12496 1.15645 D27 -2.49941 -0.00446 0.00000 -0.11189 -0.11293 -2.61234 D28 1.20497 -0.00130 0.00000 -0.05403 -0.05255 1.15242 D29 -2.98352 -0.00248 0.00000 -0.05771 -0.05705 -3.04058 D30 -0.48116 -0.00212 0.00000 -0.04533 -0.04502 -0.52618 D31 1.06800 -0.00329 0.00000 -0.16248 -0.16150 0.90649 D32 -1.91033 -0.00032 0.00000 -0.08852 -0.08799 -1.99832 D33 -0.38123 -0.00537 0.00000 -0.15565 -0.15557 -0.53680 D34 2.92363 -0.00240 0.00000 -0.08169 -0.08206 2.84157 D35 -3.07229 -0.00322 0.00000 -0.11452 -0.11400 3.09689 D36 0.23257 -0.00024 0.00000 -0.04056 -0.04049 0.19208 D37 -0.81373 0.00269 0.00000 0.06550 0.06468 -0.74905 D38 0.26314 0.00314 0.00000 0.08822 0.08751 0.35065 D39 -3.12368 -0.00056 0.00000 -0.04737 -0.04693 3.11257 D40 2.16279 -0.00031 0.00000 -0.00918 -0.00952 2.15328 D41 -3.04352 0.00014 0.00000 0.01354 0.01331 -3.03021 D42 -0.14716 -0.00356 0.00000 -0.12205 -0.12113 -0.26829 Item Value Threshold Converged? Maximum Force 0.008115 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.257458 0.001800 NO RMS Displacement 0.073471 0.001200 NO Predicted change in Energy=-1.348043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629718 0.133371 0.070976 2 6 0 0.964631 -1.030064 -0.296270 3 6 0 -0.075999 -1.029067 -1.195811 4 6 0 0.020563 1.255821 1.023652 5 6 0 -1.068122 0.966289 0.211315 6 6 0 -1.542952 -0.322556 0.124694 7 1 0 2.389854 0.017353 0.823585 8 1 0 1.130788 -1.909020 0.301397 9 1 0 -1.387724 1.701726 -0.504952 10 1 0 -1.266698 -0.974683 0.932286 11 1 0 -2.382788 -0.673552 -0.440418 12 1 0 1.753609 0.970979 -0.583363 13 1 0 -0.607464 -1.887268 -1.557981 14 1 0 -0.151057 -0.184180 -1.854173 15 1 0 0.210401 0.696892 1.917230 16 1 0 0.383242 2.267961 1.027831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389530 0.000000 3 C 2.421876 1.375531 0.000000 4 C 2.181023 2.803343 3.186856 0.000000 5 C 2.826975 2.893986 2.635480 1.388869 0.000000 6 C 3.205712 2.639271 2.096388 2.396660 1.376259 7 H 1.075959 2.093423 3.354607 2.680927 3.637713 8 H 2.115038 1.075814 2.114777 3.430812 3.620873 9 H 3.449113 3.611066 3.107271 2.125731 1.075198 10 H 3.218519 2.547793 2.439164 2.576925 2.080049 11 H 4.124664 3.369435 2.453219 3.412049 2.200495 12 H 1.070091 2.170042 2.778982 2.380563 2.931502 13 H 3.426583 2.190479 1.072442 4.115612 3.389012 14 H 2.641628 2.094599 1.073736 3.222567 2.535908 15 H 2.395969 2.907030 3.570992 1.070944 2.148800 16 H 2.650612 3.601142 4.003233 1.075165 2.113648 6 7 8 9 10 6 C 0.000000 7 H 4.008859 0.000000 8 H 3.113997 2.359839 0.000000 9 H 2.125621 4.344216 4.475554 0.000000 10 H 1.074146 3.790294 2.649329 3.040307 0.000000 11 H 1.071389 4.985295 3.797616 2.576094 1.794618 12 H 3.611356 1.814859 3.076540 3.226161 3.899366 13 H 2.480899 4.275904 2.545443 3.820805 2.732917 14 H 2.423311 3.696922 3.043794 2.628000 3.103854 15 H 2.706789 2.531372 3.201375 3.070938 2.438463 16 H 3.352112 3.022159 4.305078 2.409640 3.639529 11 12 13 14 15 11 H 0.000000 12 H 4.453616 0.000000 13 H 2.423598 3.833292 0.000000 14 H 2.686785 2.564587 1.787889 0.000000 15 H 3.763144 2.951199 4.407253 3.889784 0.000000 16 H 4.296414 2.481131 4.993380 3.821572 1.813604 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 -1.134796 -1.183346 -0.134627 2 6 0 -1.413818 0.116737 0.268763 3 6 0 -0.916963 1.214690 -0.394351 4 6 0 1.028289 -1.253343 0.135616 5 6 0 1.423974 0.008647 -0.288380 6 6 0 1.020194 1.128408 0.402405 7 1 0 -1.532635 -1.961211 0.493336 8 1 0 -1.847653 0.253889 1.243624 9 1 0 1.853708 0.112668 -1.268461 10 1 0 0.700158 0.960024 1.413848 11 1 0 1.272522 2.149383 0.197921 12 1 0 -0.961994 -1.457974 -1.154340 13 1 0 -1.121335 2.243039 -0.168830 14 1 0 -0.590965 1.067052 -1.406694 15 1 0 0.854413 -1.461473 1.171652 16 1 0 1.332504 -2.096148 -0.458618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6025474 3.8265004 2.4201109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1338883649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.606584216 A.U. after 14 cycles Convg = 0.5773D-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 -0.008094856 -0.008964271 -0.000900500 2 6 0.018546663 0.001183643 -0.000609252 3 6 -0.019398836 0.016392453 0.000289359 4 6 -0.006087190 -0.002454408 -0.004585114 5 6 0.000757090 0.013117096 0.011708110 6 6 0.015703869 -0.020278552 -0.004723333 7 1 -0.001098388 0.007086531 0.001880481 8 1 -0.000855106 0.000149017 0.000419954 9 1 0.000775065 -0.000695731 -0.000918558 10 1 -0.005968312 -0.001829942 0.000760238 11 1 -0.005050293 0.010860826 -0.000547059 12 1 0.001614462 -0.004174906 -0.005557922 13 1 0.007416742 -0.006843193 0.004295516 14 1 0.001839677 -0.002787670 -0.004270314 15 1 -0.004369800 0.000973174 0.001838698 16 1 0.004269213 -0.001734067 0.000919696 ------------------------------------------------------------------- Cartesian Forces: Max 0.020278552 RMS 0.007470427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009925045 RMS 0.002748336 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 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 --- -0.10845 0.00679 0.00936 0.01382 0.01940 Eigenvalues --- 0.02103 0.02263 0.02524 0.02704 0.02756 Eigenvalues --- 0.03066 0.03397 0.03692 0.04628 0.05561 Eigenvalues --- 0.06102 0.07651 0.08364 0.10192 0.11260 Eigenvalues --- 0.12005 0.12098 0.12924 0.14592 0.15254 Eigenvalues --- 0.15616 0.16016 0.22210 0.37221 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37233 0.37237 0.37286 0.38916 0.41838 Eigenvalues --- 0.43175 0.458881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D32 D31 A10 D12 1 0.29460 -0.26944 -0.26167 0.25173 0.23432 D2 D1 A1 D15 D36 1 -0.21606 -0.19884 -0.19285 0.18883 -0.17935 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 0.7171 Tangent TS vect // Eig F Eigenval 1 R1 0.03268 0.00502 -0.00018 0.02704 2 R2 -0.65025 -0.18305 -0.01533 0.00679 3 R3 0.00001 0.00076 0.00072 0.00936 4 R4 0.00000 -0.00202 -0.00279 0.01382 5 R5 -0.03781 0.00632 -0.00067 0.01940 6 R6 0.00001 -0.00312 -0.00019 0.02103 7 R7 0.64665 0.71977 -0.00013 0.02263 8 R8 0.00000 -0.00023 -0.00072 0.02524 9 R9 0.00001 -0.00169 0.00566 -0.10845 10 R10 -0.03104 0.00492 -0.00014 0.02756 11 R11 0.00000 -0.00127 -0.00018 0.03066 12 R12 0.00001 -0.00142 -0.00138 0.03397 13 R13 0.04083 -0.00510 0.00015 0.03692 14 R14 0.00001 -0.00268 -0.00002 0.04628 15 R15 0.00001 0.00023 0.00276 0.05561 16 R16 0.00000 0.00052 0.00115 0.06102 17 A1 0.07384 0.03721 -0.00079 0.07651 18 A2 0.00537 0.01016 0.00095 0.08364 19 A3 -0.01528 0.06241 0.00142 0.10192 20 A4 -0.01329 -0.06067 -0.00387 0.11260 21 A5 0.00559 -0.03285 -0.00007 0.12005 22 A6 -0.01554 -0.00720 -0.00060 0.12098 23 A7 0.00237 0.04483 -0.00014 0.12924 24 A8 0.00907 -0.02773 0.00113 0.14592 25 A9 -0.01910 -0.00182 -0.00631 0.15254 26 A10 -0.07397 -0.09068 0.00079 0.15616 27 A11 0.00139 -0.06008 -0.00695 0.16016 28 A12 0.00359 0.01768 -0.00556 0.22210 29 A13 0.02416 0.04999 0.00001 0.37221 30 A14 -0.00073 -0.00357 0.00043 0.37229 31 A15 0.01783 0.06413 0.00016 0.37230 32 A16 -0.07320 -0.03580 0.00006 0.37230 33 A17 -0.00872 0.01615 0.00017 0.37230 34 A18 0.01591 -0.05526 -0.00031 0.37231 35 A19 0.01420 0.03693 0.00030 0.37231 36 A20 -0.00456 -0.00880 0.00039 0.37233 37 A21 0.01640 0.01490 0.00003 0.37237 38 A22 -0.00872 0.04732 0.00026 0.37286 39 A23 -0.01303 -0.02591 -0.00307 0.38916 40 A24 0.01431 -0.02738 0.00883 0.41838 41 A25 0.07622 0.05382 0.00270 0.43175 42 A26 0.00234 0.03582 -0.01193 0.45888 43 A27 -0.02818 0.00106 0.000001000.00000 44 A28 -0.00170 -0.04370 0.000001000.00000 45 A29 -0.00063 -0.02282 0.000001000.00000 46 A30 -0.01897 0.01630 0.000001000.00000 47 D1 0.06612 0.16983 0.000001000.00000 48 D2 0.10599 0.09607 0.000001000.00000 49 D3 0.05238 0.09192 0.000001000.00000 50 D4 0.09226 0.01815 0.000001000.00000 51 D5 -0.01041 0.24040 0.000001000.00000 52 D6 0.02946 0.16664 0.000001000.00000 53 D7 -0.00808 -0.01519 0.000001000.00000 54 D8 0.03999 0.09934 0.000001000.00000 55 D9 0.08708 0.01529 0.000001000.00000 56 D10 -0.08892 -0.10347 0.000001000.00000 57 D11 -0.04085 0.01107 0.000001000.00000 58 D12 0.00624 -0.07299 0.000001000.00000 59 D13 -0.04292 0.07980 0.000001000.00000 60 D14 0.00515 0.19433 0.000001000.00000 61 D15 0.05224 0.11028 0.000001000.00000 62 D16 0.05904 -0.06035 0.000001000.00000 63 D17 0.06619 -0.07483 0.000001000.00000 64 D18 -0.00764 -0.15739 0.000001000.00000 65 D19 0.02242 0.01096 0.000001000.00000 66 D20 0.02956 -0.00352 0.000001000.00000 67 D21 -0.04426 -0.08608 0.000001000.00000 68 D22 0.00971 0.09119 0.000001000.00000 69 D23 0.04490 0.13130 0.000001000.00000 70 D24 0.09051 0.10186 0.000001000.00000 71 D25 -0.08647 -0.13480 0.000001000.00000 72 D26 -0.05128 -0.09469 0.000001000.00000 73 D27 -0.00567 -0.12413 0.000001000.00000 74 D28 -0.03787 0.01385 0.000001000.00000 75 D29 -0.00268 0.05396 0.000001000.00000 76 D30 0.04293 0.02452 0.000001000.00000 77 D31 -0.06685 0.01678 0.000001000.00000 78 D32 -0.03348 0.04897 0.000001000.00000 79 D33 0.00820 0.04849 0.000001000.00000 80 D34 0.04157 0.08068 0.000001000.00000 81 D35 -0.05463 -0.05181 0.000001000.00000 82 D36 -0.02125 -0.01962 0.000001000.00000 83 D37 -0.06111 -0.06833 0.000001000.00000 84 D38 0.00552 0.06244 0.000001000.00000 85 D39 -0.06781 -0.09814 0.000001000.00000 86 D40 -0.09858 -0.10052 0.000001000.00000 87 D41 -0.03196 0.03025 0.000001000.00000 88 D42 -0.10528 -0.13033 0.000001000.00000 RFO step: Lambda0=2.703731588D-02 Lambda=-1.32394972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.03751269 RMS(Int)= 0.00802960 Iteration 2 RMS(Cart)= 0.01280084 RMS(Int)= 0.00038230 Iteration 3 RMS(Cart)= 0.00003213 RMS(Int)= 0.00038163 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00038163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62583 -0.00993 0.00000 0.00164 0.00164 2.62747 R2 6.05792 -0.00012 0.00000 -0.07122 -0.07115 5.98677 R3 2.03327 -0.00022 0.00000 0.00030 0.00030 2.03357 R4 2.02218 0.00032 0.00000 -0.00078 -0.00078 2.02140 R5 2.59938 0.00632 0.00000 0.00268 0.00270 2.60208 R6 2.03299 -0.00002 0.00000 -0.00120 -0.00120 2.03179 R7 6.02229 0.00065 0.00000 0.27769 0.27761 6.29990 R8 2.02662 0.00035 0.00000 -0.00008 -0.00008 2.02654 R9 2.02907 0.00030 0.00000 -0.00066 -0.00066 2.02841 R10 2.62458 -0.00736 0.00000 0.00158 0.00159 2.62617 R11 2.02379 0.00025 0.00000 -0.00049 -0.00049 2.02330 R12 2.03177 -0.00019 0.00000 -0.00054 -0.00054 2.03123 R13 2.60075 0.00857 0.00000 -0.00173 -0.00175 2.59900 R14 2.03183 -0.00009 0.00000 -0.00103 -0.00103 2.03080 R15 2.02984 0.00015 0.00000 0.00008 0.00008 2.02992 R16 2.02463 0.00069 0.00000 0.00021 0.00021 2.02485 A1 0.94177 0.00002 0.00000 0.01403 0.01459 0.95636 A2 2.01832 0.00188 0.00000 0.00414 0.00416 2.02248 A3 2.15219 -0.00223 0.00000 0.02399 0.02370 2.17588 A4 2.30788 0.00082 0.00000 -0.02307 -0.02375 2.28414 A5 1.80920 -0.00051 0.00000 -0.01286 -0.01351 1.79569 A6 2.01565 -0.00014 0.00000 -0.00283 -0.00426 2.01139 A7 2.13452 -0.00279 0.00000 0.01728 0.01673 2.15125 A8 2.05254 0.00177 0.00000 -0.01068 -0.01062 2.04191 A9 2.07230 0.00064 0.00000 -0.00074 -0.00064 2.07166 A10 1.07259 0.00488 0.00000 -0.03445 -0.03413 1.03846 A11 2.20828 -0.00481 0.00000 -0.02354 -0.02253 2.18575 A12 2.04253 0.00244 0.00000 0.00686 0.00618 2.04871 A13 2.53915 -0.00115 0.00000 0.01919 0.01762 2.55677 A14 1.43536 0.00232 0.00000 -0.00123 -0.00120 1.43417 A15 1.96922 0.00028 0.00000 0.02480 0.02423 1.99345 A16 0.95138 -0.00085 0.00000 -0.01414 -0.01420 0.93718 A17 1.78471 0.00070 0.00000 0.00600 0.00600 1.79070 A18 2.32935 0.00014 0.00000 -0.02102 -0.02093 2.30841 A19 2.11551 -0.00108 0.00000 0.01420 0.01408 2.12959 A20 2.05210 0.00142 0.00000 -0.00322 -0.00357 2.04853 A21 2.01338 -0.00055 0.00000 0.00575 0.00553 2.01890 A22 2.09726 -0.00125 0.00000 0.01823 0.01863 2.11589 A23 2.07151 0.00120 0.00000 -0.00998 -0.01018 2.06133 A24 2.08987 -0.00016 0.00000 -0.01057 -0.01081 2.07905 A25 1.07743 0.00396 0.00000 0.02143 0.02188 1.09931 A26 1.41457 0.00370 0.00000 0.01381 0.01429 1.42886 A27 2.52103 -0.00039 0.00000 0.00058 0.00052 2.52155 A28 2.01806 0.00282 0.00000 -0.01683 -0.01761 2.00045 A29 2.22742 -0.00382 0.00000 -0.00915 -0.00969 2.21773 A30 1.98152 -0.00127 0.00000 0.00627 0.00572 1.98724 D1 0.90294 -0.00169 0.00000 0.06492 0.06505 0.96798 D2 -2.00269 0.00006 0.00000 0.03668 0.03684 -1.96585 D3 3.08361 -0.00171 0.00000 0.03513 0.03493 3.11854 D4 0.17799 0.00004 0.00000 0.00690 0.00672 0.18471 D5 -0.53881 -0.00279 0.00000 0.09259 0.09277 -0.44603 D6 2.83876 -0.00104 0.00000 0.06435 0.06457 2.90332 D7 -2.87621 -0.00081 0.00000 -0.00641 -0.00615 -2.88236 D8 1.21523 0.00076 0.00000 0.03811 0.03820 1.25343 D9 -0.85023 -0.00229 0.00000 0.00562 0.00571 -0.84452 D10 1.77388 -0.00311 0.00000 -0.04029 -0.03988 1.73400 D11 -0.41786 -0.00154 0.00000 0.00424 0.00448 -0.41339 D12 -2.48332 -0.00459 0.00000 -0.02826 -0.02802 -2.51134 D13 -0.75608 -0.00323 0.00000 0.03030 0.03017 -0.72591 D14 -2.94783 -0.00167 0.00000 0.07483 0.07452 -2.87331 D15 1.26990 -0.00471 0.00000 0.04234 0.04203 1.31193 D16 -0.74950 -0.00078 0.00000 -0.02339 -0.02290 -0.77240 D17 3.09289 -0.00165 0.00000 -0.02912 -0.02971 3.06318 D18 0.35447 0.00452 0.00000 -0.06019 -0.06031 0.29416 D19 2.15357 -0.00241 0.00000 0.00391 0.00453 2.15809 D20 -0.28723 -0.00328 0.00000 -0.00182 -0.00228 -0.28951 D21 -3.02565 0.00289 0.00000 -0.03290 -0.03288 -3.05853 D22 -2.92119 -0.00020 0.00000 0.03477 0.03494 -2.88625 D23 -0.83100 -0.00189 0.00000 0.05039 0.05059 -0.78040 D24 1.68340 -0.00152 0.00000 0.03910 0.03930 1.72270 D25 -0.93374 -0.00216 0.00000 -0.05234 -0.05262 -0.98636 D26 1.15645 -0.00385 0.00000 -0.03672 -0.03698 1.11948 D27 -2.61234 -0.00348 0.00000 -0.04801 -0.04827 -2.66061 D28 1.15242 0.00130 0.00000 0.00530 0.00524 1.15765 D29 -3.04058 -0.00039 0.00000 0.02092 0.02088 -3.01969 D30 -0.52618 -0.00002 0.00000 0.00963 0.00959 -0.51659 D31 0.90649 -0.00087 0.00000 0.00569 0.00538 0.91187 D32 -1.99832 0.00013 0.00000 0.01824 0.01799 -1.98034 D33 -0.53680 -0.00212 0.00000 0.01844 0.01847 -0.51833 D34 2.84157 -0.00112 0.00000 0.03098 0.03108 2.87264 D35 3.09689 -0.00152 0.00000 -0.02053 -0.02061 3.07629 D36 0.19208 -0.00052 0.00000 -0.00798 -0.00800 0.18408 D37 -0.74905 -0.00202 0.00000 -0.02643 -0.02627 -0.77531 D38 0.35065 0.00398 0.00000 0.02452 0.02428 0.37493 D39 3.11257 -0.00349 0.00000 -0.03850 -0.03840 3.07417 D40 2.15328 -0.00284 0.00000 -0.03898 -0.03886 2.11442 D41 -3.03021 0.00315 0.00000 0.01198 0.01168 -3.01852 D42 -0.26829 -0.00431 0.00000 -0.05104 -0.05100 -0.31928 Item Value Threshold Converged? Maximum Force 0.009925 0.000450 NO RMS Force 0.002748 0.000300 NO Maximum Displacement 0.140547 0.001800 NO RMS Displacement 0.047498 0.001200 NO Predicted change in Energy= 2.027469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613194 0.110205 0.052704 2 6 0 0.948499 -1.051836 -0.322851 3 6 0 -0.052900 -1.077223 -1.267612 4 6 0 0.009896 1.300757 1.068035 5 6 0 -1.064665 0.982952 0.246078 6 6 0 -1.525772 -0.308641 0.142603 7 1 0 2.360916 -0.002920 0.818303 8 1 0 1.102248 -1.921755 0.290017 9 1 0 -1.379378 1.710345 -0.479686 10 1 0 -1.263910 -0.944697 0.967673 11 1 0 -2.376527 -0.648091 -0.413370 12 1 0 1.720645 0.976558 -0.565440 13 1 0 -0.538944 -1.961642 -1.630387 14 1 0 -0.137643 -0.229148 -1.920104 15 1 0 0.226238 0.747543 1.958826 16 1 0 0.358103 2.317592 1.055211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390396 0.000000 3 C 2.434973 1.376960 0.000000 4 C 2.240285 2.889677 3.333764 0.000000 5 C 2.823121 2.918368 2.749408 1.389710 0.000000 6 C 3.168063 2.625072 2.179168 2.409328 1.375333 7 H 1.076117 2.096993 3.366256 2.699859 3.610262 8 H 2.108613 1.075177 2.115138 3.490434 3.624192 9 H 3.435022 3.615695 3.186048 2.119737 1.074652 10 H 3.198080 2.563529 2.545703 2.583548 2.067905 11 H 4.087801 3.350672 2.512593 3.418711 2.194574 12 H 1.069679 2.183905 2.802949 2.387469 2.901130 13 H 3.428855 2.179423 1.072400 4.269187 3.531025 14 H 2.659428 2.099461 1.073387 3.360260 2.649698 15 H 2.441956 2.994241 3.717202 1.070682 2.157627 16 H 2.729988 3.687909 4.133909 1.074879 2.111925 6 7 8 9 10 6 C 0.000000 7 H 3.956814 0.000000 8 H 3.087127 2.354838 0.000000 9 H 2.117776 4.313914 4.465765 0.000000 10 H 1.074189 3.748148 2.648124 3.026125 0.000000 11 H 1.071502 4.937270 3.770789 2.561430 1.798103 12 H 3.562623 1.812200 3.084548 3.186839 3.866422 13 H 2.617200 4.271050 2.526471 3.938772 2.882650 14 H 2.487565 3.713872 3.047439 2.716310 3.181154 15 H 2.735641 2.533937 3.267640 3.074302 2.463047 16 H 3.358413 3.074436 4.371652 2.396561 3.644327 11 12 13 14 15 11 H 0.000000 12 H 4.410150 0.000000 13 H 2.565786 3.856536 0.000000 14 H 2.731000 2.596550 1.801809 0.000000 15 H 3.788073 2.942384 4.561539 4.016520 0.000000 16 H 4.293042 2.506273 5.131177 3.947676 1.816305 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 -0.735221 -1.444510 -0.132140 2 6 0 -1.393617 -0.293201 0.285239 3 6 0 -1.329175 0.902229 -0.395063 4 6 0 1.425260 -0.905478 0.114117 5 6 0 1.376130 0.422783 -0.291597 6 6 0 0.645634 1.355307 0.407199 7 1 0 -0.849696 -2.306865 0.501315 8 1 0 -1.810024 -0.301333 1.276473 9 1 0 1.722113 0.663299 -1.280194 10 1 0 0.438759 1.088938 1.427067 11 1 0 0.588123 2.407653 0.213866 12 1 0 -0.460144 -1.655146 -1.144158 13 1 0 -1.876474 1.788833 -0.141217 14 1 0 -0.982849 0.874247 -1.410658 15 1 0 1.331953 -1.188732 1.142426 16 1 0 1.964170 -1.593676 -0.511444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915178 3.6593292 2.3546273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1579582814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603535330 A.U. after 14 cycles Convg = 0.6144D-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 -0.007467758 -0.006670541 0.004620067 2 6 0.020243649 0.006997194 -0.001574389 3 6 -0.016434708 0.019964310 0.011600212 4 6 -0.007384874 -0.008665345 -0.009776528 5 6 0.003033252 0.010723173 0.005310627 6 6 0.008630136 -0.017942341 -0.001944766 7 1 -0.000855495 0.005838879 0.000962445 8 1 -0.000107971 -0.001021856 -0.000825019 9 1 0.000117099 0.000692941 -0.000657204 10 1 -0.003222570 -0.005325866 -0.002317359 11 1 -0.003756473 0.009751463 -0.001118293 12 1 0.002143120 -0.005987046 -0.008090888 13 1 0.002886304 -0.003849713 0.005680479 14 1 0.001205064 -0.002614243 -0.003872397 15 1 -0.004337504 0.000031325 0.001301780 16 1 0.005308727 -0.001922332 0.000701232 ------------------------------------------------------------------- Cartesian Forces: Max 0.020243649 RMS 0.007351787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013193856 RMS 0.003279574 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 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 --- -0.10738 0.00592 0.00899 0.01292 0.01849 Eigenvalues --- 0.02009 0.02294 0.02358 0.02570 0.02984 Eigenvalues --- 0.03360 0.03572 0.03791 0.04835 0.05717 Eigenvalues --- 0.06662 0.07810 0.08789 0.10164 0.11303 Eigenvalues --- 0.11959 0.12120 0.13014 0.14242 0.15227 Eigenvalues --- 0.15675 0.16041 0.22527 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37232 Eigenvalues --- 0.37237 0.37239 0.37290 0.39066 0.41881 Eigenvalues --- 0.43172 0.459131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D32 D31 A10 D12 1 0.30002 -0.26281 -0.25884 0.24003 0.22765 D2 D15 A1 D1 D36 1 -0.21149 0.19884 -0.18791 -0.18581 -0.17908 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03427 -0.10969 0.00887 -0.10738 2 R2 -0.64085 -0.08355 0.01566 0.00592 3 R3 -0.00010 0.00106 -0.00211 0.00899 4 R4 0.00001 -0.00279 0.00152 0.01292 5 R5 -0.03918 0.08034 -0.00106 0.01849 6 R6 -0.00009 -0.00009 -0.00029 0.02009 7 R7 0.65483 0.07410 -0.00032 0.02294 8 R8 -0.00004 0.00049 -0.00197 0.02358 9 R9 -0.00006 -0.00871 0.00026 0.02570 10 R10 -0.03025 -0.14031 0.00098 0.02984 11 R11 -0.00001 -0.00291 0.00091 0.03360 12 R12 -0.00008 0.00078 -0.00389 0.03572 13 R13 0.04196 0.06712 -0.00592 0.03791 14 R14 -0.00008 0.00303 -0.00554 0.04835 15 R15 -0.00007 -0.00317 -0.00078 0.05717 16 R16 -0.00003 -0.00020 -0.00847 0.06662 17 A1 0.07854 -0.18791 0.00175 0.07810 18 A2 0.00490 0.05724 -0.00654 0.08789 19 A3 -0.01330 0.01513 0.00223 0.10164 20 A4 -0.01470 0.13786 -0.00546 0.11303 21 A5 0.00190 -0.09954 -0.00013 0.11959 22 A6 -0.01461 -0.00180 0.00025 0.12120 23 A7 0.00000 0.04612 -0.00173 0.13014 24 A8 0.00989 -0.01355 0.00243 0.14242 25 A9 -0.01560 -0.02732 -0.00738 0.15227 26 A10 -0.07392 0.24003 0.00162 0.15675 27 A11 0.00206 -0.11252 0.00851 0.16041 28 A12 0.00268 0.02914 0.00193 0.22527 29 A13 0.01897 -0.06722 0.00008 0.37221 30 A14 0.00295 -0.07256 0.00039 0.37230 31 A15 0.01643 0.04711 0.00011 0.37230 32 A16 -0.07076 -0.17325 0.00017 0.37230 33 A17 -0.00901 -0.10940 -0.00008 0.37230 34 A18 0.01608 0.10857 -0.00015 0.37231 35 A19 0.01400 0.01136 0.00070 0.37232 36 A20 -0.00746 0.05474 0.00011 0.37237 37 A21 0.01674 0.01699 0.00090 0.37239 38 A22 -0.01124 0.01956 -0.00063 0.37290 39 A23 -0.01125 -0.01431 0.00038 0.39066 40 A24 0.01591 -0.00421 0.00543 0.41881 41 A25 0.07815 0.30002 0.00185 0.43172 42 A26 0.00720 -0.11529 -0.01407 0.45913 43 A27 -0.03082 -0.03147 0.000001000.00000 44 A28 -0.00223 0.00833 0.000001000.00000 45 A29 -0.00438 -0.09982 0.000001000.00000 46 A30 -0.01891 0.02193 0.000001000.00000 47 D1 0.07144 -0.18581 0.000001000.00000 48 D2 0.10518 -0.21149 0.000001000.00000 49 D3 0.06006 -0.06854 0.000001000.00000 50 D4 0.09379 -0.09423 0.000001000.00000 51 D5 -0.00605 0.12537 0.000001000.00000 52 D6 0.02768 0.09968 0.000001000.00000 53 D7 -0.01130 -0.14233 0.000001000.00000 54 D8 0.03572 -0.08278 0.000001000.00000 55 D9 0.07947 0.07458 0.000001000.00000 56 D10 -0.09061 0.01075 0.000001000.00000 57 D11 -0.04359 0.07030 0.000001000.00000 58 D12 0.00016 0.22765 0.000001000.00000 59 D13 -0.04429 -0.01806 0.000001000.00000 60 D14 0.00273 0.04149 0.000001000.00000 61 D15 0.04648 0.19884 0.000001000.00000 62 D16 0.05418 -0.09962 0.000001000.00000 63 D17 0.06036 -0.12043 0.000001000.00000 64 D18 -0.01180 -0.01485 0.000001000.00000 65 D19 0.02279 -0.07179 0.000001000.00000 66 D20 0.02898 -0.09260 0.000001000.00000 67 D21 -0.04318 0.01299 0.000001000.00000 68 D22 0.00857 -0.12156 0.000001000.00000 69 D23 0.04504 0.00204 0.000001000.00000 70 D24 0.08935 0.01151 0.000001000.00000 71 D25 -0.09283 0.01624 0.000001000.00000 72 D26 -0.05636 0.13984 0.000001000.00000 73 D27 -0.01205 0.14931 0.000001000.00000 74 D28 -0.03980 -0.06881 0.000001000.00000 75 D29 -0.00333 0.05479 0.000001000.00000 76 D30 0.04098 0.06426 0.000001000.00000 77 D31 -0.06283 -0.25884 0.000001000.00000 78 D32 -0.03518 -0.26281 0.000001000.00000 79 D33 0.01383 0.03582 0.000001000.00000 80 D34 0.04148 0.03185 0.000001000.00000 81 D35 -0.04788 -0.17511 0.000001000.00000 82 D36 -0.02023 -0.17908 0.000001000.00000 83 D37 -0.06764 -0.04747 0.000001000.00000 84 D38 0.00076 0.01081 0.000001000.00000 85 D39 -0.07270 -0.16790 0.000001000.00000 86 D40 -0.09940 -0.04483 0.000001000.00000 87 D41 -0.03101 0.01345 0.000001000.00000 88 D42 -0.10446 -0.16525 0.000001000.00000 RFO step: Lambda0=7.270439710D-04 Lambda=-1.59691474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.05409644 RMS(Int)= 0.00399269 Iteration 2 RMS(Cart)= 0.00381841 RMS(Int)= 0.00133814 Iteration 3 RMS(Cart)= 0.00001391 RMS(Int)= 0.00133809 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00133809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62747 -0.01152 0.00000 -0.02079 -0.02064 2.60682 R2 5.98677 0.00092 0.00000 -0.07841 -0.07856 5.90821 R3 2.03357 -0.00052 0.00000 0.00043 0.00043 2.03399 R4 2.02140 0.00004 0.00000 0.00254 0.00254 2.02394 R5 2.60208 0.00595 0.00000 0.01761 0.01798 2.62005 R6 2.03179 0.00034 0.00000 0.00029 0.00029 2.03208 R7 6.29990 -0.01319 0.00000 -0.21846 -0.21871 6.08119 R8 2.02654 -0.00005 0.00000 0.00237 0.00237 2.02891 R9 2.02841 0.00019 0.00000 0.00281 0.00281 2.03122 R10 2.62617 -0.00405 0.00000 -0.00722 -0.00687 2.61930 R11 2.02330 0.00019 0.00000 0.00115 0.00115 2.02445 R12 2.03123 -0.00011 0.00000 0.00157 0.00157 2.03280 R13 2.59900 0.01032 0.00000 0.02918 0.02925 2.62825 R14 2.03080 0.00088 0.00000 -0.00021 -0.00021 2.03059 R15 2.02992 0.00059 0.00000 0.00003 0.00003 2.02995 R16 2.02485 0.00047 0.00000 0.00389 0.00389 2.02874 A1 0.95636 -0.00479 0.00000 0.00766 0.00887 0.96523 A2 2.02248 0.00385 0.00000 0.02458 0.02324 2.04572 A3 2.17588 -0.00333 0.00000 -0.05098 -0.05226 2.12362 A4 2.28414 0.00297 0.00000 0.03191 0.03102 2.31516 A5 1.79569 0.00010 0.00000 0.01685 0.01713 1.81282 A6 2.01139 -0.00055 0.00000 -0.00990 -0.01180 1.99959 A7 2.15125 -0.00102 0.00000 -0.04496 -0.04613 2.10513 A8 2.04191 0.00168 0.00000 0.02204 0.02042 2.06233 A9 2.07166 -0.00111 0.00000 0.00591 0.00448 2.07614 A10 1.03846 0.00563 0.00000 0.02642 0.02845 1.06691 A11 2.18575 -0.00402 0.00000 -0.02318 -0.02559 2.16016 A12 2.04871 0.00227 0.00000 -0.00599 -0.01212 2.03659 A13 2.55677 -0.00415 0.00000 0.00134 0.00039 2.55715 A14 1.43417 0.00218 0.00000 0.08703 0.08817 1.52234 A15 1.99345 0.00056 0.00000 -0.02258 -0.02649 1.96696 A16 0.93718 -0.00396 0.00000 0.01314 0.01331 0.95049 A17 1.79070 0.00061 0.00000 0.00178 0.00169 1.79239 A18 2.30841 0.00099 0.00000 0.02997 0.02992 2.33833 A19 2.12959 -0.00131 0.00000 -0.03116 -0.03172 2.09787 A20 2.04853 0.00290 0.00000 0.01995 0.01919 2.06772 A21 2.01890 -0.00082 0.00000 -0.01438 -0.01493 2.00397 A22 2.11589 -0.00048 0.00000 -0.03079 -0.03044 2.08545 A23 2.06133 0.00043 0.00000 0.01651 0.01616 2.07748 A24 2.07905 -0.00007 0.00000 0.00724 0.00672 2.08577 A25 1.09931 0.00310 0.00000 -0.00505 -0.00334 1.09597 A26 1.42886 0.00258 0.00000 0.05995 0.05747 1.48633 A27 2.52155 -0.00044 0.00000 0.06869 0.06771 2.58926 A28 2.00045 0.00362 0.00000 0.01114 0.00919 2.00963 A29 2.21773 -0.00344 0.00000 -0.03828 -0.03814 2.17959 A30 1.98724 -0.00155 0.00000 -0.02588 -0.03223 1.95501 D1 0.96798 -0.00453 0.00000 -0.09828 -0.09858 0.86940 D2 -1.96585 -0.00196 0.00000 -0.00444 -0.00471 -1.97055 D3 3.11854 -0.00347 0.00000 -0.07107 -0.07111 3.04743 D4 0.18471 -0.00089 0.00000 0.02277 0.02276 0.20747 D5 -0.44603 -0.00353 0.00000 -0.17123 -0.17061 -0.61665 D6 2.90332 -0.00096 0.00000 -0.07739 -0.07674 2.82658 D7 -2.88236 -0.00061 0.00000 -0.06181 -0.06097 -2.94333 D8 1.25343 -0.00170 0.00000 -0.03601 -0.03471 1.21872 D9 -0.84452 -0.00254 0.00000 -0.12523 -0.12578 -0.97030 D10 1.73400 -0.00055 0.00000 -0.08395 -0.08365 1.65035 D11 -0.41339 -0.00164 0.00000 -0.05816 -0.05739 -0.47078 D12 -2.51134 -0.00247 0.00000 -0.14737 -0.14846 -2.65980 D13 -0.72591 -0.00388 0.00000 -0.13817 -0.13807 -0.86398 D14 -2.87331 -0.00497 0.00000 -0.11237 -0.11180 -2.98511 D15 1.31193 -0.00580 0.00000 -0.20159 -0.20287 1.10906 D16 -0.77240 -0.00143 0.00000 0.03551 0.03486 -0.73754 D17 3.06318 0.00113 0.00000 0.02172 0.02176 3.08494 D18 0.29416 0.00477 0.00000 0.19418 0.19316 0.48732 D19 2.15809 -0.00374 0.00000 -0.05817 -0.05802 2.10007 D20 -0.28951 -0.00117 0.00000 -0.07196 -0.07112 -0.36063 D21 -3.05853 0.00247 0.00000 0.10050 0.10028 -2.95825 D22 -2.88625 -0.00224 0.00000 -0.07090 -0.06979 -2.95604 D23 -0.78040 -0.00362 0.00000 -0.11353 -0.11246 -0.89287 D24 1.72270 -0.00263 0.00000 -0.09245 -0.09150 1.63119 D25 -0.98636 -0.00122 0.00000 -0.07625 -0.07636 -1.06272 D26 1.11948 -0.00260 0.00000 -0.11888 -0.11903 1.00045 D27 -2.66061 -0.00162 0.00000 -0.09780 -0.09807 -2.75868 D28 1.15765 0.00023 0.00000 0.02875 0.02800 1.18565 D29 -3.01969 -0.00114 0.00000 -0.01389 -0.01467 -3.03436 D30 -0.51659 -0.00016 0.00000 0.00719 0.00628 -0.51030 D31 0.91187 -0.00183 0.00000 -0.06326 -0.06425 0.84762 D32 -1.98034 -0.00124 0.00000 -0.03251 -0.03329 -2.01363 D33 -0.51833 -0.00087 0.00000 -0.10137 -0.10142 -0.61975 D34 2.87264 -0.00028 0.00000 -0.07061 -0.07046 2.80218 D35 3.07629 -0.00266 0.00000 -0.03490 -0.03504 3.04125 D36 0.18408 -0.00207 0.00000 -0.00414 -0.00408 0.18000 D37 -0.77531 -0.00153 0.00000 0.02714 0.02690 -0.74841 D38 0.37493 0.00142 0.00000 0.09522 0.09409 0.46901 D39 3.07417 -0.00240 0.00000 -0.05258 -0.05174 3.02243 D40 2.11442 -0.00206 0.00000 -0.00270 -0.00292 2.11150 D41 -3.01852 0.00089 0.00000 0.06538 0.06426 -2.95426 D42 -0.31928 -0.00292 0.00000 -0.08242 -0.08156 -0.40084 Item Value Threshold Converged? Maximum Force 0.013194 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.191186 0.001800 NO RMS Displacement 0.054401 0.001200 NO Predicted change in Energy=-1.075176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590822 0.145985 0.043998 2 6 0 0.972129 -1.036330 -0.305705 3 6 0 -0.088093 -1.041094 -1.199131 4 6 0 0.028988 1.246700 1.060956 5 6 0 -1.054320 0.982011 0.237803 6 6 0 -1.499227 -0.327588 0.091663 7 1 0 2.347744 0.098252 0.807741 8 1 0 1.128129 -1.895676 0.321608 9 1 0 -1.368100 1.729376 -0.467625 10 1 0 -1.295546 -0.974464 0.924715 11 1 0 -2.387422 -0.618947 -0.436309 12 1 0 1.717412 0.943884 -0.659155 13 1 0 -0.573222 -1.934354 -1.544777 14 1 0 -0.110877 -0.249119 -1.925499 15 1 0 0.173186 0.682322 1.960040 16 1 0 0.418394 2.249044 1.089677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379472 0.000000 3 C 2.402766 1.386472 0.000000 4 C 2.164510 2.823031 3.218028 0.000000 5 C 2.780877 2.911288 2.662954 1.386073 0.000000 6 C 3.126491 2.601503 2.041210 2.398615 1.390809 7 H 1.076341 2.102226 3.355435 2.599938 3.560884 8 H 2.111760 1.075329 2.126536 3.410172 3.612643 9 H 3.394717 3.626572 3.138315 2.126357 1.074542 10 H 3.219036 2.580720 2.443994 2.589696 2.087543 11 H 4.079491 3.387898 2.459069 3.400218 2.189670 12 H 1.071024 2.145140 2.737072 2.429250 2.913500 13 H 3.396337 2.174823 1.073655 4.155912 3.451699 14 H 2.632642 2.101508 1.074873 3.343045 2.661886 15 H 2.443065 2.953926 3.608156 1.071292 2.136045 16 H 2.625051 3.612118 4.039824 1.075711 2.121308 6 7 8 9 10 6 C 0.000000 7 H 3.936151 0.000000 8 H 3.068350 2.387370 0.000000 9 H 2.135673 4.253777 4.471582 0.000000 10 H 1.074202 3.799732 2.662062 3.042142 0.000000 11 H 1.073562 4.948114 3.816225 2.560199 1.780722 12 H 3.539369 1.806708 3.061414 3.189681 3.907253 13 H 2.473280 4.265896 2.525764 3.900641 2.746185 14 H 2.450023 3.692706 3.048897 2.760516 3.170692 15 H 2.703279 2.529354 3.200383 3.060301 2.444180 16 H 3.363381 2.903065 4.274618 2.426274 3.654560 11 12 13 14 15 11 H 0.000000 12 H 4.397928 0.000000 13 H 2.500063 3.783595 0.000000 14 H 2.745381 2.523792 1.788498 0.000000 15 H 3.740656 3.051758 4.437101 4.005707 0.000000 16 H 4.292623 2.539548 5.042268 3.951232 1.808943 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 -0.808635 -1.376468 -0.155980 2 6 0 -1.409098 -0.214614 0.282746 3 6 0 -1.179808 0.987964 -0.368051 4 6 0 1.300259 -0.996320 0.149239 5 6 0 1.395312 0.313823 -0.293129 6 6 0 0.694229 1.313710 0.372497 7 1 0 -0.952797 -2.260636 0.440657 8 1 0 -1.817482 -0.198660 1.277382 9 1 0 1.785310 0.505372 -1.275906 10 1 0 0.492847 1.117234 1.409200 11 1 0 0.784901 2.364537 0.172304 12 1 0 -0.640507 -1.564227 -1.196928 13 1 0 -1.658435 1.911388 -0.101706 14 1 0 -0.938464 0.932495 -1.414009 15 1 0 1.218852 -1.206917 1.196468 16 1 0 1.772225 -1.769148 -0.431398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6330727 3.8441231 2.4334932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4082082150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613389844 A.U. after 14 cycles Convg = 0.7008D-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 0.006753426 -0.009090460 -0.000731507 2 6 0.013664569 0.004949502 0.005126384 3 6 -0.020257732 0.011415468 0.003726425 4 6 -0.014512104 0.000345221 -0.006150992 5 6 0.006850573 0.008680665 0.008937739 6 6 0.007206011 -0.015719845 -0.006651522 7 1 -0.000387799 0.003812466 0.000173215 8 1 -0.001181534 -0.000241255 0.000107643 9 1 0.001148861 -0.000552196 -0.001656447 10 1 -0.000992917 -0.003410567 -0.000774608 11 1 -0.002087717 0.008714929 -0.002782279 12 1 -0.002071529 -0.000520158 -0.002017107 13 1 0.004138657 -0.004491905 0.003937024 14 1 -0.001682188 -0.000391205 -0.000870436 15 1 0.000754228 -0.002080550 -0.000530112 16 1 0.002657193 -0.001420111 0.000156579 ------------------------------------------------------------------- Cartesian Forces: Max 0.020257732 RMS 0.006318183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012016886 RMS 0.003880790 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 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 --- -0.11083 0.00298 0.00992 0.01657 0.01813 Eigenvalues --- 0.02050 0.02308 0.02364 0.02490 0.03070 Eigenvalues --- 0.03506 0.03617 0.04016 0.04847 0.06145 Eigenvalues --- 0.06728 0.07926 0.08903 0.09843 0.11123 Eigenvalues --- 0.11859 0.11995 0.12663 0.14757 0.15223 Eigenvalues --- 0.15371 0.16101 0.22772 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37231 0.37235 Eigenvalues --- 0.37237 0.37239 0.37290 0.39104 0.41962 Eigenvalues --- 0.43126 0.459061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D31 D32 A10 D42 1 0.29290 -0.28517 -0.26505 0.22959 -0.21775 D1 D35 D39 D2 D7 1 -0.20756 -0.19935 -0.19656 -0.19072 -0.18110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03393 -0.10945 0.02553 -0.11083 2 R2 -0.64431 -0.16284 -0.00741 0.00298 3 R3 -0.00006 0.00149 -0.00201 0.00992 4 R4 -0.00001 -0.00138 -0.00275 0.01657 5 R5 -0.03568 0.09233 -0.00267 0.01813 6 R6 -0.00005 -0.00049 -0.00114 0.02050 7 R7 0.65285 0.07487 -0.00066 0.02308 8 R8 -0.00004 0.00195 -0.00107 0.02364 9 R9 -0.00005 -0.00716 -0.00081 0.02490 10 R10 -0.03049 -0.13731 0.00029 0.03070 11 R11 -0.00001 -0.00213 -0.00047 0.03506 12 R12 -0.00006 0.00134 -0.00099 0.03617 13 R13 0.03876 0.07846 0.00389 0.04016 14 R14 -0.00004 0.00251 -0.00150 0.04847 15 R15 -0.00004 -0.00233 -0.00365 0.06145 16 R16 -0.00004 0.00202 -0.00017 0.06728 17 A1 0.07703 -0.17967 0.00530 0.07926 18 A2 0.00495 0.07438 -0.00303 0.08903 19 A3 -0.01781 0.01106 0.00190 0.09843 20 A4 -0.01550 0.14505 0.00627 0.11123 21 A5 0.00668 -0.10550 -0.00070 0.11859 22 A6 -0.01566 -0.00835 0.00344 0.11995 23 A7 -0.00200 0.03692 -0.00164 0.12663 24 A8 0.01317 -0.00978 0.00574 0.14757 25 A9 -0.02015 -0.03020 0.00265 0.15223 26 A10 -0.07304 0.22959 -0.00080 0.15371 27 A11 0.00410 -0.13941 -0.01157 0.16101 28 A12 0.00995 0.00848 0.01019 0.22772 29 A13 0.01951 -0.05481 0.00017 0.37221 30 A14 -0.00418 -0.01307 0.00038 0.37230 31 A15 0.01742 0.04116 0.00007 0.37230 32 A16 -0.07098 -0.17284 0.00017 0.37230 33 A17 -0.01009 -0.10935 0.00026 0.37231 34 A18 0.01545 0.11574 -0.00005 0.37231 35 A19 0.01718 0.01053 0.00167 0.37235 36 A20 -0.00715 0.06288 0.00057 0.37237 37 A21 0.01724 0.01381 -0.00030 0.37239 38 A22 -0.00694 0.01867 -0.00055 0.37290 39 A23 -0.01591 -0.01483 0.00164 0.39104 40 A24 0.01498 -0.00855 0.01112 0.41962 41 A25 0.07432 0.29290 0.00472 0.43126 42 A26 0.00867 -0.06633 -0.00621 0.45906 43 A27 -0.02621 0.01581 0.000001000.00000 44 A28 -0.00713 -0.00781 0.000001000.00000 45 A29 -0.00917 -0.14430 0.000001000.00000 46 A30 -0.01746 0.00922 0.000001000.00000 47 D1 0.06838 -0.20756 0.000001000.00000 48 D2 0.10510 -0.19072 0.000001000.00000 49 D3 0.05816 -0.09209 0.000001000.00000 50 D4 0.09488 -0.07525 0.000001000.00000 51 D5 -0.00646 0.06943 0.000001000.00000 52 D6 0.03027 0.08628 0.000001000.00000 53 D7 -0.00822 -0.18110 0.000001000.00000 54 D8 0.03683 -0.09371 0.000001000.00000 55 D9 0.08560 -0.00230 0.000001000.00000 56 D10 -0.08975 -0.05423 0.000001000.00000 57 D11 -0.04471 0.03316 0.000001000.00000 58 D12 0.00407 0.12457 0.000001000.00000 59 D13 -0.04229 -0.07993 0.000001000.00000 60 D14 0.00275 0.00746 0.000001000.00000 61 D15 0.05153 0.09887 0.000001000.00000 62 D16 0.05587 -0.08668 0.000001000.00000 63 D17 0.06046 -0.11535 0.000001000.00000 64 D18 -0.01098 0.05738 0.000001000.00000 65 D19 0.02456 -0.10007 0.000001000.00000 66 D20 0.02914 -0.12874 0.000001000.00000 67 D21 -0.04230 0.04400 0.000001000.00000 68 D22 0.00574 -0.13895 0.000001000.00000 69 D23 0.04298 -0.02845 0.000001000.00000 70 D24 0.08847 -0.01226 0.000001000.00000 71 D25 -0.09127 -0.06405 0.000001000.00000 72 D26 -0.05403 0.04645 0.000001000.00000 73 D27 -0.00855 0.06264 0.000001000.00000 74 D28 -0.03927 -0.06372 0.000001000.00000 75 D29 -0.00203 0.04677 0.000001000.00000 76 D30 0.04346 0.06297 0.000001000.00000 77 D31 -0.06165 -0.28517 0.000001000.00000 78 D32 -0.03282 -0.26505 0.000001000.00000 79 D33 0.01260 -0.01052 0.000001000.00000 80 D34 0.04142 0.00960 0.000001000.00000 81 D35 -0.04998 -0.19935 0.000001000.00000 82 D36 -0.02115 -0.17924 0.000001000.00000 83 D37 -0.06557 -0.04928 0.000001000.00000 84 D38 0.00228 0.07092 0.000001000.00000 85 D39 -0.06832 -0.19656 0.000001000.00000 86 D40 -0.09955 -0.07047 0.000001000.00000 87 D41 -0.03170 0.04973 0.000001000.00000 88 D42 -0.10230 -0.21775 0.000001000.00000 RFO step: Lambda0=5.596539303D-03 Lambda=-8.88623041D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.09114843 RMS(Int)= 0.01157772 Iteration 2 RMS(Cart)= 0.00963282 RMS(Int)= 0.00216485 Iteration 3 RMS(Cart)= 0.00011151 RMS(Int)= 0.00216240 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00216240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60682 -0.00593 0.00000 0.03323 0.03461 2.64143 R2 5.90821 0.00069 0.00000 0.04269 0.04240 5.95062 R3 2.03399 -0.00032 0.00000 0.00048 0.00048 2.03447 R4 2.02394 0.00069 0.00000 0.00444 0.00444 2.02838 R5 2.62005 0.01202 0.00000 0.01949 0.02007 2.64012 R6 2.03208 0.00008 0.00000 -0.00044 -0.00044 2.03164 R7 6.08119 -0.00719 0.00000 -0.19835 -0.19983 5.88136 R8 2.02891 0.00060 0.00000 0.00434 0.00434 2.03325 R9 2.03122 0.00034 0.00000 0.00621 0.00621 2.03743 R10 2.61930 -0.00992 0.00000 0.02878 0.02944 2.64874 R11 2.02445 0.00075 0.00000 0.00314 0.00314 2.02759 R12 2.03280 -0.00036 0.00000 0.00029 0.00029 2.03309 R13 2.62825 0.00777 0.00000 0.00768 0.00898 2.63723 R14 2.03059 0.00037 0.00000 -0.00107 -0.00107 2.02952 R15 2.02995 0.00126 0.00000 0.00530 0.00530 2.03525 R16 2.02874 0.00073 0.00000 0.00545 0.00545 2.03418 A1 0.96523 -0.01009 0.00000 0.01699 0.01993 0.98516 A2 2.04572 0.00580 0.00000 0.00323 0.00257 2.04829 A3 2.12362 -0.00111 0.00000 0.00234 0.00134 2.12496 A4 2.31516 0.00558 0.00000 0.01185 0.01227 2.32743 A5 1.81282 -0.00174 0.00000 -0.00680 -0.00863 1.80419 A6 1.99959 -0.00172 0.00000 -0.01142 -0.01072 1.98887 A7 2.10513 0.00434 0.00000 0.01107 0.01065 2.11578 A8 2.06233 -0.00060 0.00000 -0.00091 -0.00092 2.06141 A9 2.07614 -0.00419 0.00000 -0.02560 -0.02652 2.04962 A10 1.06691 0.00740 0.00000 -0.06491 -0.06728 0.99964 A11 2.16016 -0.00613 0.00000 -0.02486 -0.02290 2.13726 A12 2.03659 0.00275 0.00000 0.03490 0.03577 2.07236 A13 2.55715 -0.00330 0.00000 0.00879 0.00425 2.56140 A14 1.52234 0.00008 0.00000 0.06906 0.07043 1.59277 A15 1.96696 0.00179 0.00000 -0.01204 -0.01403 1.95293 A16 0.95049 -0.00942 0.00000 0.01987 0.02143 0.97192 A17 1.79239 -0.00087 0.00000 0.00656 0.00504 1.79743 A18 2.33833 0.00387 0.00000 0.01445 0.01541 2.35374 A19 2.09787 0.00023 0.00000 0.00769 0.00678 2.10465 A20 2.06772 0.00459 0.00000 -0.01403 -0.01444 2.05327 A21 2.00397 -0.00154 0.00000 -0.01270 -0.01260 1.99138 A22 2.08545 0.00429 0.00000 0.01923 0.02164 2.10709 A23 2.07748 -0.00136 0.00000 -0.00123 -0.00218 2.07530 A24 2.08577 -0.00342 0.00000 -0.02786 -0.02978 2.05599 A25 1.09597 0.00630 0.00000 -0.11986 -0.12030 0.97566 A26 1.48633 0.00081 0.00000 0.10276 0.10221 1.58855 A27 2.58926 -0.00275 0.00000 0.01027 -0.00330 2.58596 A28 2.00963 0.00358 0.00000 0.03582 0.03830 2.04794 A29 2.17959 -0.00588 0.00000 -0.03817 -0.03865 2.14094 A30 1.95501 0.00094 0.00000 0.01019 0.00734 1.96235 D1 0.86940 -0.00768 0.00000 -0.03890 -0.04017 0.82924 D2 -1.97055 -0.00526 0.00000 0.02281 0.02166 -1.94889 D3 3.04743 -0.00513 0.00000 -0.02349 -0.02337 3.02406 D4 0.20747 -0.00271 0.00000 0.03823 0.03846 0.24593 D5 -0.61665 0.00075 0.00000 -0.03920 -0.04074 -0.65738 D6 2.82658 0.00317 0.00000 0.02251 0.02109 2.84767 D7 -2.94333 -0.00166 0.00000 -0.00262 -0.00201 -2.94534 D8 1.21872 -0.00281 0.00000 -0.02796 -0.02527 1.19345 D9 -0.97030 -0.00353 0.00000 -0.25934 -0.25842 -1.22872 D10 1.65035 0.00154 0.00000 -0.01481 -0.01590 1.63446 D11 -0.47078 0.00040 0.00000 -0.04014 -0.03916 -0.50994 D12 -2.65980 -0.00032 0.00000 -0.27153 -0.27231 -2.93211 D13 -0.86398 -0.00084 0.00000 0.00293 0.00311 -0.86087 D14 -2.98511 -0.00198 0.00000 -0.02240 -0.02015 -3.00526 D15 1.10906 -0.00270 0.00000 -0.25379 -0.25330 0.85575 D16 -0.73754 -0.00148 0.00000 0.04485 0.04429 -0.69325 D17 3.08494 -0.00064 0.00000 0.05778 0.05615 3.14109 D18 0.48732 0.00194 0.00000 0.06421 0.06177 0.54909 D19 2.10007 -0.00329 0.00000 -0.01309 -0.01284 2.08723 D20 -0.36063 -0.00245 0.00000 -0.00015 -0.00098 -0.36161 D21 -2.95825 0.00013 0.00000 0.00627 0.00464 -2.95361 D22 -2.95604 -0.00275 0.00000 -0.05185 -0.05113 -3.00717 D23 -0.89287 -0.00066 0.00000 -0.04941 -0.04871 -0.94158 D24 1.63119 0.00093 0.00000 -0.03950 -0.03954 1.59165 D25 -1.06272 -0.00319 0.00000 -0.18910 -0.18936 -1.25209 D26 1.00045 -0.00110 0.00000 -0.18666 -0.18694 0.81351 D27 -2.75868 0.00049 0.00000 -0.17676 -0.17777 -2.93644 D28 1.18565 -0.00299 0.00000 -0.07353 -0.07184 1.11381 D29 -3.03436 -0.00090 0.00000 -0.07109 -0.06941 -3.10378 D30 -0.51030 0.00069 0.00000 -0.06119 -0.06024 -0.57054 D31 0.84762 -0.00639 0.00000 0.02887 0.02747 0.87509 D32 -2.01363 -0.00388 0.00000 0.07254 0.07111 -1.94252 D33 -0.61975 0.00122 0.00000 0.01262 0.01156 -0.60819 D34 2.80218 0.00373 0.00000 0.05629 0.05520 2.85738 D35 3.04125 -0.00530 0.00000 0.05672 0.05638 3.09764 D36 0.18000 -0.00279 0.00000 0.10039 0.10002 0.28002 D37 -0.74841 -0.00103 0.00000 0.02148 0.02466 -0.72375 D38 0.46901 0.00180 0.00000 0.04851 0.04609 0.51510 D39 3.02243 -0.00019 0.00000 0.06948 0.06408 3.08651 D40 2.11150 -0.00321 0.00000 -0.01805 -0.01416 2.09735 D41 -2.95426 -0.00038 0.00000 0.00899 0.00728 -2.94698 D42 -0.40084 -0.00237 0.00000 0.02996 0.02526 -0.37558 Item Value Threshold Converged? Maximum Force 0.012017 0.000450 NO RMS Force 0.003881 0.000300 NO Maximum Displacement 0.285501 0.001800 NO RMS Displacement 0.097942 0.001200 NO Predicted change in Energy=-3.169506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536240 0.251066 0.076571 2 6 0 0.981929 -0.978117 -0.291741 3 6 0 -0.097477 -1.050050 -1.175810 4 6 0 0.130878 1.137389 1.026293 5 6 0 -1.001942 0.937747 0.225362 6 6 0 -1.557834 -0.334127 0.080743 7 1 0 2.290906 0.243304 0.844341 8 1 0 1.154730 -1.824034 0.348880 9 1 0 -1.260492 1.683190 -0.503260 10 1 0 -1.446627 -1.019093 0.904395 11 1 0 -2.455102 -0.515068 -0.485738 12 1 0 1.635226 1.058556 -0.623636 13 1 0 -0.539097 -1.985096 -1.473013 14 1 0 -0.188472 -0.299981 -1.944930 15 1 0 0.274368 0.563978 1.921751 16 1 0 0.542765 2.130336 1.069795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397787 0.000000 3 C 2.435240 1.397093 0.000000 4 C 1.913787 2.633793 3.112281 0.000000 5 C 2.633635 2.806007 2.594740 1.401652 0.000000 6 C 3.148930 2.646482 2.055265 2.431290 1.395562 7 H 1.076593 2.120371 3.384989 2.344827 3.421730 8 H 2.127380 1.075096 2.119376 3.205805 3.506270 9 H 3.195135 3.486509 3.045575 2.138538 1.073975 10 H 3.346056 2.707454 2.479600 2.674658 2.118503 11 H 4.102922 3.473505 2.514121 3.421133 2.174399 12 H 1.073372 2.164484 2.784489 2.234176 2.773093 13 H 3.421791 2.173230 1.075950 4.055281 3.411995 14 H 2.713807 2.136057 1.078160 3.316050 2.627522 15 H 2.257193 2.788951 3.512583 1.072955 2.155552 16 H 2.346303 3.421860 3.945568 1.075866 2.126371 6 7 8 9 10 6 C 0.000000 7 H 3.966019 0.000000 8 H 3.106401 2.410449 0.000000 9 H 2.121094 4.062232 4.342817 0.000000 10 H 1.077009 3.945428 2.779134 3.052617 0.000000 11 H 1.076444 4.986866 3.929488 2.501947 1.789843 12 H 3.554061 1.802640 3.079934 2.964766 4.018622 13 H 2.485494 4.283084 2.492847 3.862272 2.721918 14 H 2.445337 3.771274 3.064065 2.675931 3.196675 15 H 2.748248 2.308695 2.991916 3.080439 2.550088 16 H 3.385900 2.582192 4.065866 2.434374 3.728799 11 12 13 14 15 11 H 0.000000 12 H 4.384757 0.000000 13 H 2.608978 3.835745 0.000000 14 H 2.704278 2.630079 1.784728 0.000000 15 H 3.796097 2.928401 4.322490 3.988968 0.000000 16 H 4.290112 2.282518 4.957124 3.940776 1.803148 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 -1.534778 0.225241 -0.168506 2 6 0 -0.657907 1.220324 0.272760 3 6 0 0.579879 1.420227 -0.343515 4 6 0 -0.603713 -1.411101 0.175122 5 6 0 0.694244 -1.171568 -0.296642 6 6 0 1.532254 -0.263201 0.351588 7 1 0 -2.420746 0.050992 0.417797 8 1 0 -0.779741 1.595787 1.272767 9 1 0 0.939040 -1.447053 -1.305406 10 1 0 1.393166 -0.131304 1.411403 11 1 0 2.550219 -0.091899 0.046408 12 1 0 -1.649594 -0.004894 -1.210611 13 1 0 1.269662 2.180205 -0.020558 14 1 0 0.673437 1.214066 -1.397637 15 1 0 -0.813779 -1.395589 1.227199 16 1 0 -1.221533 -2.089844 -0.386211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5170897 4.1947222 2.5270927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7551349025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612727764 A.U. after 15 cycles Convg = 0.3805D-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 -0.006282975 0.007203842 0.004253967 2 6 -0.008811545 -0.010958436 -0.018116800 3 6 0.016799438 0.000345254 0.003668986 4 6 0.003160113 -0.004716526 -0.004854271 5 6 -0.019783763 -0.009351016 0.007643189 6 6 0.005371890 0.018485545 0.009765865 7 1 0.003959083 0.000049118 -0.004051554 8 1 0.001476543 -0.000200643 -0.000069727 9 1 0.000325907 0.002070053 0.000566485 10 1 0.002460091 -0.001450868 -0.003693685 11 1 0.003318106 0.004980855 -0.004513274 12 1 0.006583105 -0.007180927 -0.007864506 13 1 0.003024948 -0.002666135 0.005617495 14 1 -0.000263116 -0.000542964 0.003576167 15 1 -0.009167274 0.002986998 0.004373059 16 1 -0.002170552 0.000945848 0.003698602 ------------------------------------------------------------------- Cartesian Forces: Max 0.019783763 RMS 0.007153562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025484035 RMS 0.006194115 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 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 --- -0.11239 -0.01721 0.00923 0.01654 0.01768 Eigenvalues --- 0.02075 0.02150 0.02345 0.02975 0.03306 Eigenvalues --- 0.03491 0.03590 0.04121 0.05444 0.06336 Eigenvalues --- 0.07392 0.07636 0.09237 0.09656 0.11044 Eigenvalues --- 0.11855 0.12362 0.12792 0.14834 0.15149 Eigenvalues --- 0.15196 0.16110 0.24244 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37236 Eigenvalues --- 0.37238 0.37242 0.37291 0.39471 0.42219 Eigenvalues --- 0.43494 0.465581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D31 A25 D32 D35 D42 1 0.28684 -0.26945 0.26477 0.22004 0.21462 A10 A1 D1 D36 A16 1 -0.21107 0.20429 0.20279 0.19797 0.19286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03068 0.11474 -0.00045 -0.11239 2 R2 -0.65343 0.17550 -0.01672 -0.01721 3 R3 0.00001 -0.00138 0.00068 0.00923 4 R4 0.00001 0.00190 0.00172 0.01654 5 R5 -0.03659 -0.11042 -0.00124 0.01768 6 R6 0.00001 0.00078 -0.00036 0.02075 7 R7 0.64852 -0.06537 0.00091 0.02150 8 R8 0.00001 -0.00207 -0.00039 0.02345 9 R9 0.00002 0.00474 -0.00174 0.02975 10 R10 -0.03032 0.13576 0.00533 0.03306 11 R11 0.00001 0.00306 -0.00071 0.03491 12 R12 0.00001 -0.00087 -0.00628 0.03590 13 R13 0.04172 -0.09270 -0.00034 0.04121 14 R14 0.00001 -0.00174 0.00814 0.05444 15 R15 0.00002 0.00087 0.00487 0.06336 16 R16 0.00001 -0.00276 -0.00230 0.07392 17 A1 0.06985 0.20429 -0.00029 0.07636 18 A2 0.00733 -0.08147 0.00553 0.09237 19 A3 -0.01739 -0.02229 0.00043 0.09656 20 A4 -0.01370 -0.13280 -0.00078 0.11044 21 A5 0.00800 0.10056 -0.00045 0.11855 22 A6 -0.01776 0.00547 0.00580 0.12362 23 A7 -0.00051 -0.03853 0.00021 0.12792 24 A8 0.01334 0.01362 -0.00727 0.14834 25 A9 -0.02493 0.02994 -0.00162 0.15149 26 A10 -0.06738 -0.21107 -0.00255 0.15196 27 A11 0.00371 0.13106 -0.00863 0.16110 28 A12 0.01036 -0.00434 -0.02709 0.24244 29 A13 0.01534 0.02843 0.00080 0.37223 30 A14 -0.00573 0.02338 -0.00014 0.37230 31 A15 0.01607 -0.03723 0.00024 0.37230 32 A16 -0.06981 0.19286 0.00021 0.37230 33 A17 -0.00963 0.10685 0.00007 0.37231 34 A18 0.01388 -0.10473 -0.00086 0.37232 35 A19 0.01607 -0.02059 0.00009 0.37236 36 A20 -0.00438 -0.07452 -0.00027 0.37238 37 A21 0.01748 -0.01694 -0.00130 0.37242 38 A22 -0.00736 -0.01484 -0.00097 0.37291 39 A23 -0.01868 0.01313 -0.02522 0.39471 40 A24 0.01601 0.00757 -0.00871 0.42219 41 A25 0.07043 -0.26945 -0.02170 0.43494 42 A26 0.00675 0.07013 -0.02831 0.46558 43 A27 -0.01526 -0.04860 0.000001000.00000 44 A28 -0.00872 0.01870 0.000001000.00000 45 A29 -0.00882 0.11504 0.000001000.00000 46 A30 -0.01491 0.00132 0.000001000.00000 47 D1 0.06060 0.20279 0.000001000.00000 48 D2 0.10322 0.18065 0.000001000.00000 49 D3 0.05194 0.11094 0.000001000.00000 50 D4 0.09455 0.08880 0.000001000.00000 51 D5 -0.01019 -0.09007 0.000001000.00000 52 D6 0.03243 -0.11221 0.000001000.00000 53 D7 -0.01074 0.16996 0.000001000.00000 54 D8 0.03508 0.08963 0.000001000.00000 55 D9 0.08657 0.00396 0.000001000.00000 56 D10 -0.08937 0.04177 0.000001000.00000 57 D11 -0.04355 -0.03855 0.000001000.00000 58 D12 0.00794 -0.12422 0.000001000.00000 59 D13 -0.04378 0.05934 0.000001000.00000 60 D14 0.00204 -0.02099 0.000001000.00000 61 D15 0.05353 -0.10666 0.000001000.00000 62 D16 0.06248 0.06504 0.000001000.00000 63 D17 0.05975 0.10888 0.000001000.00000 64 D18 -0.00848 -0.06623 0.000001000.00000 65 D19 0.02775 0.08390 0.000001000.00000 66 D20 0.02502 0.12774 0.000001000.00000 67 D21 -0.04322 -0.04737 0.000001000.00000 68 D22 0.01027 0.12230 0.000001000.00000 69 D23 0.04348 0.00721 0.000001000.00000 70 D24 0.08939 -0.00242 0.000001000.00000 71 D25 -0.08498 0.05344 0.000001000.00000 72 D26 -0.05177 -0.06164 0.000001000.00000 73 D27 -0.00586 -0.07128 0.000001000.00000 74 D28 -0.03439 0.06000 0.000001000.00000 75 D29 -0.00118 -0.05509 0.000001000.00000 76 D30 0.04473 -0.06473 0.000001000.00000 77 D31 -0.06263 0.28684 0.000001000.00000 78 D32 -0.03037 0.26477 0.000001000.00000 79 D33 0.00806 -0.00132 0.000001000.00000 80 D34 0.04031 -0.02339 0.000001000.00000 81 D35 -0.05334 0.22004 0.000001000.00000 82 D36 -0.02108 0.19797 0.000001000.00000 83 D37 -0.06466 0.05233 0.000001000.00000 84 D38 0.00779 -0.07379 0.000001000.00000 85 D39 -0.06099 0.19172 0.000001000.00000 86 D40 -0.10277 0.07523 0.000001000.00000 87 D41 -0.03032 -0.05089 0.000001000.00000 88 D42 -0.09910 0.21462 0.000001000.00000 RFO step: Lambda0=1.825169523D-06 Lambda=-3.09011102D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.10506345 RMS(Int)= 0.00476463 Iteration 2 RMS(Cart)= 0.00469869 RMS(Int)= 0.00167127 Iteration 3 RMS(Cart)= 0.00001746 RMS(Int)= 0.00167116 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00167116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64143 -0.00056 0.00000 0.01160 0.01183 2.65326 R2 5.95062 0.01023 0.00000 0.13669 0.13622 6.08684 R3 2.03447 -0.00011 0.00000 0.00181 0.00181 2.03628 R4 2.02838 0.00034 0.00000 0.00323 0.00323 2.03161 R5 2.64012 -0.02522 0.00000 -0.04266 -0.04207 2.59806 R6 2.03164 0.00035 0.00000 0.00069 0.00069 2.03232 R7 5.88136 0.01340 0.00000 0.05002 0.04978 5.93114 R8 2.03325 -0.00048 0.00000 0.00205 0.00205 2.03530 R9 2.03743 -0.00291 0.00000 -0.00498 -0.00498 2.03244 R10 2.64874 -0.00720 0.00000 -0.00404 -0.00345 2.64529 R11 2.02759 0.00083 0.00000 0.00379 0.00379 2.03138 R12 2.03309 0.00019 0.00000 0.00306 0.00306 2.03616 R13 2.63723 -0.02548 0.00000 -0.04151 -0.04130 2.59593 R14 2.02952 0.00097 0.00000 0.00183 0.00183 2.03135 R15 2.03525 -0.00165 0.00000 -0.00329 -0.00329 2.03196 R16 2.03418 -0.00123 0.00000 0.00087 0.00087 2.03505 A1 0.98516 0.00933 0.00000 0.03978 0.04008 1.02524 A2 2.04829 -0.00452 0.00000 -0.02874 -0.03215 2.01614 A3 2.12496 -0.00222 0.00000 -0.03209 -0.03363 2.09133 A4 2.32743 0.00189 0.00000 0.10260 0.10227 2.42971 A5 1.80419 -0.00110 0.00000 -0.01722 -0.01747 1.78672 A6 1.98887 0.00072 0.00000 -0.01900 -0.02589 1.96298 A7 2.11578 -0.00328 0.00000 -0.00052 0.00030 2.11608 A8 2.06141 0.00167 0.00000 0.00144 0.00034 2.06175 A9 2.04962 0.00204 0.00000 -0.01110 -0.01125 2.03837 A10 0.99964 0.01388 0.00000 0.04179 0.04166 1.04129 A11 2.13726 -0.00966 0.00000 -0.06573 -0.06681 2.07045 A12 2.07236 0.00119 0.00000 0.03888 0.03644 2.10880 A13 2.56140 -0.00653 0.00000 -0.06528 -0.06520 2.49620 A14 1.59277 -0.00261 0.00000 0.05725 0.05649 1.64926 A15 1.95293 0.00576 0.00000 0.01138 0.01312 1.96605 A16 0.97192 0.01118 0.00000 0.05790 0.05897 1.03089 A17 1.79743 -0.00261 0.00000 -0.03401 -0.03412 1.76332 A18 2.35374 0.00196 0.00000 0.10486 0.10547 2.45921 A19 2.10465 -0.00213 0.00000 -0.03454 -0.03593 2.06872 A20 2.05327 -0.00534 0.00000 -0.03353 -0.03871 2.01456 A21 1.99138 0.00123 0.00000 -0.01641 -0.02255 1.96883 A22 2.10709 -0.00542 0.00000 -0.00973 -0.00934 2.09776 A23 2.07530 0.00168 0.00000 0.00319 0.00255 2.07785 A24 2.05599 0.00364 0.00000 -0.00156 -0.00158 2.05441 A25 0.97566 0.01487 0.00000 0.03427 0.03359 1.00925 A26 1.58855 -0.00262 0.00000 0.04794 0.04751 1.63606 A27 2.58596 -0.00747 0.00000 -0.04495 -0.04550 2.54046 A28 2.04794 0.00234 0.00000 0.03685 0.03484 2.08278 A29 2.14094 -0.01053 0.00000 -0.07844 -0.07978 2.06116 A30 1.96235 0.00600 0.00000 0.01928 0.02037 1.98272 D1 0.82924 0.00058 0.00000 -0.07338 -0.07188 0.75736 D2 -1.94889 -0.00121 0.00000 -0.03950 -0.03802 -1.98691 D3 3.02406 0.00637 0.00000 0.06997 0.06792 3.09198 D4 0.24593 0.00458 0.00000 0.10385 0.10178 0.34771 D5 -0.65738 -0.00581 0.00000 -0.09963 -0.09693 -0.75431 D6 2.84767 -0.00760 0.00000 -0.06574 -0.06307 2.78460 D7 -2.94534 -0.00339 0.00000 -0.10067 -0.10108 -3.04641 D8 1.19345 -0.00227 0.00000 -0.09539 -0.09661 1.09684 D9 -1.22872 0.00217 0.00000 -0.18095 -0.18041 -1.40913 D10 1.63446 -0.00374 0.00000 -0.03680 -0.03640 1.59806 D11 -0.50994 -0.00263 0.00000 -0.03152 -0.03193 -0.54188 D12 -2.93211 0.00182 0.00000 -0.11709 -0.11573 -3.04784 D13 -0.86087 -0.00632 0.00000 -0.13254 -0.13395 -0.99482 D14 -3.00526 -0.00520 0.00000 -0.12726 -0.12949 -3.13475 D15 0.85575 -0.00076 0.00000 -0.21282 -0.21329 0.64247 D16 -0.69325 -0.00555 0.00000 -0.02351 -0.02251 -0.71576 D17 3.14109 -0.00305 0.00000 0.03039 0.02975 -3.11234 D18 0.54909 0.00076 0.00000 0.05815 0.06001 0.60910 D19 2.08723 -0.00383 0.00000 -0.05469 -0.05366 2.03357 D20 -0.36161 -0.00133 0.00000 -0.00079 -0.00139 -0.36300 D21 -2.95361 0.00247 0.00000 0.02697 0.02886 -2.92475 D22 -3.00717 -0.00276 0.00000 -0.10596 -0.10506 -3.11223 D23 -0.94158 -0.00483 0.00000 -0.13194 -0.13258 -1.07416 D24 1.59165 -0.00383 0.00000 -0.04824 -0.04773 1.54393 D25 -1.25209 0.00156 0.00000 -0.14435 -0.14318 -1.39527 D26 0.81351 -0.00052 0.00000 -0.17033 -0.17070 0.64281 D27 -2.93644 0.00048 0.00000 -0.08663 -0.08585 -3.02229 D28 1.11381 -0.00062 0.00000 -0.09439 -0.09547 1.01834 D29 -3.10378 -0.00269 0.00000 -0.12038 -0.12299 3.05642 D30 -0.57054 -0.00169 0.00000 -0.03668 -0.03814 -0.60868 D31 0.87509 -0.00163 0.00000 -0.07103 -0.06925 0.80585 D32 -1.94252 -0.00195 0.00000 -0.04236 -0.04098 -1.98350 D33 -0.60819 -0.00691 0.00000 -0.08752 -0.08480 -0.69299 D34 2.85738 -0.00723 0.00000 -0.05884 -0.05654 2.80085 D35 3.09764 0.00475 0.00000 0.08013 0.07835 -3.10720 D36 0.28002 0.00443 0.00000 0.10880 0.10662 0.38664 D37 -0.72375 -0.00437 0.00000 -0.01270 -0.01237 -0.73612 D38 0.51510 0.00137 0.00000 0.05001 0.05121 0.56632 D39 3.08651 -0.00084 0.00000 0.01409 0.01309 3.09960 D40 2.09735 -0.00438 0.00000 -0.04018 -0.03949 2.05785 D41 -2.94698 0.00136 0.00000 0.02252 0.02409 -2.92290 D42 -0.37558 -0.00085 0.00000 -0.01340 -0.01403 -0.38961 Item Value Threshold Converged? Maximum Force 0.025484 0.000450 NO RMS Force 0.006194 0.000300 NO Maximum Displacement 0.346913 0.001800 NO RMS Displacement 0.106116 0.001200 NO Predicted change in Energy=-1.911503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587795 0.256183 0.015450 2 6 0 1.051094 -0.996869 -0.320935 3 6 0 -0.054776 -1.104849 -1.130601 4 6 0 0.083314 1.123298 1.075586 5 6 0 -1.050838 0.979855 0.267725 6 6 0 -1.590704 -0.264328 0.049483 7 1 0 2.425175 0.235659 0.693306 8 1 0 1.259725 -1.828616 0.328128 9 1 0 -1.298574 1.761200 -0.427713 10 1 0 -1.531773 -1.007447 0.824405 11 1 0 -2.486067 -0.331490 -0.545102 12 1 0 1.688909 1.014704 -0.739677 13 1 0 -0.447629 -2.085690 -1.339456 14 1 0 -0.215830 -0.413552 -1.938635 15 1 0 0.157934 0.526329 1.966428 16 1 0 0.422246 2.135612 1.221608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404045 0.000000 3 C 2.421545 1.374833 0.000000 4 C 2.034512 2.716979 3.138625 0.000000 5 C 2.747677 2.944839 2.700638 1.399827 0.000000 6 C 3.221016 2.766391 2.111433 2.404314 1.373708 7 H 1.077551 2.106160 3.357641 2.533447 3.580170 8 H 2.133492 1.075459 2.092759 3.264419 3.637287 9 H 3.285209 3.624816 3.202393 2.139262 1.074946 10 H 3.461629 2.825441 2.452153 2.685455 2.119094 11 H 4.154026 3.606173 2.617645 3.368197 2.107177 12 H 1.075079 2.151414 2.772321 2.425883 2.919296 13 H 3.385719 2.114021 1.077034 4.051164 3.513468 14 H 2.742272 2.135956 1.075523 3.396604 2.739862 15 H 2.433885 2.889619 3.506789 1.074960 2.133637 16 H 2.519043 3.547863 4.032496 1.077487 2.101344 6 7 8 9 10 6 C 0.000000 7 H 4.097777 0.000000 8 H 3.263370 2.398513 0.000000 9 H 2.101386 4.177352 4.472468 0.000000 10 H 1.075268 4.149692 2.951791 3.047554 0.000000 11 H 1.076902 5.096627 4.127332 2.408998 1.800873 12 H 3.607570 1.789536 3.067390 3.095099 4.111963 13 H 2.559909 4.215897 2.400413 4.044001 2.649579 14 H 2.421809 3.784639 3.052521 2.860903 3.117500 15 H 2.712480 2.616431 3.073066 3.062390 2.551822 16 H 3.344482 2.810809 4.149070 2.412813 3.722201 11 12 13 14 15 11 H 0.000000 12 H 4.390959 0.000000 13 H 2.804183 3.812738 0.000000 14 H 2.665078 2.665604 1.791310 0.000000 15 H 3.746248 3.147284 4.256550 4.033930 0.000000 16 H 4.203111 2.589886 5.013494 4.110050 1.792877 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 -1.208793 -1.034712 -0.216257 2 6 0 -1.432545 0.266875 0.260347 3 6 0 -0.773920 1.346649 -0.278603 4 6 0 0.751413 -1.349079 0.228719 5 6 0 1.417826 -0.231205 -0.286809 6 6 0 1.233231 1.005879 0.281189 7 1 0 -1.737385 -1.816659 0.303613 8 1 0 -1.817491 0.382388 1.257887 9 1 0 1.799517 -0.268201 -1.291025 10 1 0 1.050004 1.078147 1.338264 11 1 0 1.792614 1.835420 -0.117143 12 1 0 -1.147666 -1.213438 -1.274613 13 1 0 -0.957086 2.323063 0.137412 14 1 0 -0.537941 1.380959 -1.327358 15 1 0 0.654769 -1.442514 1.295241 16 1 0 0.977395 -2.285610 -0.253795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6148212 3.8349582 2.3969646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7538712196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616168901 A.U. after 14 cycles Convg = 0.7023D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005542752 0.005231860 0.007178669 2 6 -0.014562819 0.003968699 0.003433314 3 6 0.004808570 -0.006967941 -0.015679556 4 6 0.012067728 0.004240183 -0.001333291 5 6 0.004078904 -0.010535064 -0.004433900 6 6 -0.010688051 0.004379094 0.010767551 7 1 -0.002006043 0.004580692 0.002932412 8 1 0.002993699 0.000333127 0.000349401 9 1 0.000272891 0.002248528 0.001725410 10 1 0.002114205 -0.000025014 -0.001964394 11 1 0.004727864 -0.004540007 -0.006125457 12 1 -0.003633857 -0.000866929 -0.001000629 13 1 -0.003012590 0.000821859 0.003056869 14 1 0.001805382 0.000962690 0.002750180 15 1 0.000441124 -0.002229206 -0.001656917 16 1 0.006135745 -0.001602570 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.015679556 RMS 0.005519735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019720788 RMS 0.005472488 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 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 --- -0.11209 -0.00142 0.00940 0.01684 0.01857 Eigenvalues --- 0.02141 0.02190 0.02336 0.03048 0.03437 Eigenvalues --- 0.03636 0.03921 0.04594 0.05478 0.06406 Eigenvalues --- 0.07452 0.08337 0.09380 0.09761 0.10894 Eigenvalues --- 0.11643 0.12009 0.12466 0.14801 0.15052 Eigenvalues --- 0.15561 0.17608 0.26776 0.37223 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37236 Eigenvalues --- 0.37239 0.37248 0.37292 0.41012 0.42426 Eigenvalues --- 0.44626 0.479691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D31 D35 D32 D36 1 0.26671 -0.24759 -0.23692 -0.23510 -0.22443 R2 A1 A16 A10 D15 1 -0.20995 -0.20705 -0.20642 0.20366 0.19436 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.6792 Tangent TS vect // Eig F Eigenval 1 R1 0.03331 -0.00712 0.00681 0.04594 2 R2 -0.65495 -0.33688 -0.00362 -0.00142 3 R3 0.00005 -0.00245 0.00026 0.00940 4 R4 0.00003 0.00027 -0.00068 0.01684 5 R5 -0.03479 0.00787 -0.00018 0.01857 6 R6 0.00004 -0.00032 -0.00013 0.02141 7 R7 0.64599 0.56715 -0.00008 0.02190 8 R8 0.00005 -0.00001 0.00356 0.02336 9 R9 0.00004 0.00088 -0.00220 0.03048 10 R10 -0.03334 0.01787 0.00091 0.03437 11 R11 0.00003 0.00106 -0.00150 0.03636 12 R12 0.00005 -0.00165 -0.00096 0.03921 13 R13 0.03915 0.00306 -0.02398 -0.11209 14 R14 0.00003 0.00230 0.00241 0.05478 15 R15 0.00003 0.00589 -0.00516 0.06406 16 R16 0.00004 0.00204 -0.00412 0.07452 17 A1 0.07388 0.02073 -0.00737 0.08337 18 A2 -0.00176 0.06049 0.00135 0.09380 19 A3 -0.02148 -0.04398 -0.00923 0.09761 20 A4 -0.01005 -0.09643 0.00045 0.10894 21 A5 0.00811 0.09084 0.00040 0.11643 22 A6 -0.01728 -0.02831 0.00427 0.12009 23 A7 -0.00303 0.05427 0.00086 0.12466 24 A8 0.01609 0.00585 -0.00057 0.14801 25 A9 -0.02659 -0.04333 -0.00037 0.15052 26 A10 -0.07261 -0.08726 -0.00055 0.15561 27 A11 0.00312 -0.11255 -0.01853 0.17608 28 A12 0.01395 0.05739 0.02315 0.26776 29 A13 0.01324 -0.05794 0.00089 0.37223 30 A14 -0.00320 -0.00185 0.00027 0.37230 31 A15 0.01584 0.12144 0.00002 0.37230 32 A16 -0.07450 -0.04722 -0.00002 0.37230 33 A17 -0.00968 0.09745 0.00006 0.37231 34 A18 0.01140 -0.12079 -0.00039 0.37232 35 A19 0.01920 -0.01580 0.00004 0.37236 36 A20 0.00580 0.03576 -0.00011 0.37239 37 A21 0.01671 0.01169 -0.00273 0.37248 38 A22 -0.00440 0.04479 -0.00005 0.37292 39 A23 -0.02303 -0.00443 0.01619 0.41012 40 A24 0.01573 -0.03658 -0.00269 0.42426 41 A25 0.07451 0.07309 0.01636 0.44626 42 A26 0.00445 0.01106 0.01852 0.47969 43 A27 -0.01095 -0.01569 0.000001000.00000 44 A28 -0.01196 0.00986 0.000001000.00000 45 A29 -0.00940 -0.06963 0.000001000.00000 46 A30 -0.01490 0.01482 0.000001000.00000 47 D1 0.05643 0.16845 0.000001000.00000 48 D2 0.10065 0.13097 0.000001000.00000 49 D3 0.05120 0.03385 0.000001000.00000 50 D4 0.09542 -0.00363 0.000001000.00000 51 D5 -0.01314 0.00770 0.000001000.00000 52 D6 0.03108 -0.02978 0.000001000.00000 53 D7 -0.00536 0.12844 0.000001000.00000 54 D8 0.03665 0.14790 0.000001000.00000 55 D9 0.08890 0.11197 0.000001000.00000 56 D10 -0.09060 -0.04383 0.000001000.00000 57 D11 -0.04860 -0.02437 0.000001000.00000 58 D12 0.00365 -0.06030 0.000001000.00000 59 D13 -0.04027 0.02366 0.000001000.00000 60 D14 0.00174 0.04312 0.000001000.00000 61 D15 0.05398 0.00720 0.000001000.00000 62 D16 0.06034 0.06236 0.000001000.00000 63 D17 0.05807 0.11455 0.000001000.00000 64 D18 -0.00994 -0.04993 0.000001000.00000 65 D19 0.02585 0.10966 0.000001000.00000 66 D20 0.02358 0.16185 0.000001000.00000 67 D21 -0.04443 -0.00263 0.000001000.00000 68 D22 0.00452 0.23313 0.000001000.00000 69 D23 0.03876 0.16280 0.000001000.00000 70 D24 0.09020 0.16580 0.000001000.00000 71 D25 -0.08660 -0.04590 0.000001000.00000 72 D26 -0.05235 -0.11622 0.000001000.00000 73 D27 -0.00092 -0.11322 0.000001000.00000 74 D28 -0.03533 0.13799 0.000001000.00000 75 D29 -0.00109 0.06766 0.000001000.00000 76 D30 0.05034 0.07066 0.000001000.00000 77 D31 -0.06177 0.00840 0.000001000.00000 78 D32 -0.02752 0.00377 0.000001000.00000 79 D33 0.00698 -0.10118 0.000001000.00000 80 D34 0.04124 -0.10582 0.000001000.00000 81 D35 -0.05550 -0.14900 0.000001000.00000 82 D36 -0.02124 -0.15364 0.000001000.00000 83 D37 -0.06021 0.06602 0.000001000.00000 84 D38 0.01200 0.12881 0.000001000.00000 85 D39 -0.05633 0.05504 0.000001000.00000 86 D40 -0.10161 0.07666 0.000001000.00000 87 D41 -0.02940 0.13945 0.000001000.00000 88 D42 -0.09773 0.06568 0.000001000.00000 RFO step: Lambda0=4.692498111D-02 Lambda=-6.12994327D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.058 Iteration 1 RMS(Cart)= 0.05587543 RMS(Int)= 0.00354575 Iteration 2 RMS(Cart)= 0.00503222 RMS(Int)= 0.00061205 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00061204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 0.01159 0.00000 0.00716 0.00776 2.66102 R2 6.08684 -0.01570 0.00000 0.12546 0.12433 6.21117 R3 2.03628 0.00020 0.00000 0.00109 0.00109 2.03737 R4 2.03161 -0.00025 0.00000 0.00011 0.00011 2.03171 R5 2.59806 0.00354 0.00000 -0.00493 -0.00416 2.59390 R6 2.03232 0.00053 0.00000 0.00025 0.00025 2.03257 R7 5.93114 -0.00770 0.00000 -0.23203 -0.23207 5.69907 R8 2.03530 -0.00024 0.00000 0.00012 0.00012 2.03542 R9 2.03244 -0.00172 0.00000 -0.00076 -0.00076 2.03168 R10 2.64529 0.01376 0.00000 -0.00253 -0.00181 2.64348 R11 2.03138 -0.00010 0.00000 -0.00021 -0.00021 2.03117 R12 2.03616 0.00042 0.00000 0.00086 0.00086 2.03701 R13 2.59593 0.00707 0.00000 -0.00249 -0.00183 2.59410 R14 2.03135 0.00046 0.00000 -0.00080 -0.00080 2.03055 R15 2.03196 -0.00128 0.00000 -0.00268 -0.00268 2.02928 R16 2.03505 -0.00027 0.00000 -0.00072 -0.00072 2.03433 A1 1.02524 0.00161 0.00000 -0.00362 -0.00234 1.02290 A2 2.01614 -0.00004 0.00000 -0.02658 -0.02590 1.99024 A3 2.09133 -0.00136 0.00000 0.01527 0.01497 2.10630 A4 2.42971 -0.00364 0.00000 0.04073 0.04066 2.47037 A5 1.78672 0.00018 0.00000 -0.03782 -0.03803 1.74869 A6 1.96298 0.00220 0.00000 0.01161 0.01143 1.97441 A7 2.11608 0.00204 0.00000 -0.02198 -0.02025 2.09583 A8 2.06175 -0.00472 0.00000 -0.00329 -0.00389 2.05786 A9 2.03837 0.00311 0.00000 0.01941 0.01831 2.05668 A10 1.04129 -0.01972 0.00000 0.02230 0.02271 1.06400 A11 2.07045 0.01322 0.00000 0.04689 0.04507 2.11552 A12 2.10880 -0.00448 0.00000 -0.02414 -0.02447 2.08432 A13 2.49620 0.00350 0.00000 0.02205 0.01954 2.51574 A14 1.64926 0.00237 0.00000 0.00785 0.00873 1.65799 A15 1.96605 -0.00252 0.00000 -0.04792 -0.04717 1.91888 A16 1.03089 0.00020 0.00000 0.02454 0.02552 1.05641 A17 1.76332 0.00083 0.00000 -0.04121 -0.04129 1.72203 A18 2.45921 -0.00329 0.00000 0.05092 0.05105 2.51026 A19 2.06872 -0.00113 0.00000 0.00464 0.00492 2.07364 A20 2.01456 0.00133 0.00000 -0.01541 -0.01642 1.99814 A21 1.96883 0.00120 0.00000 -0.00559 -0.00540 1.96343 A22 2.09776 0.00354 0.00000 -0.01751 -0.01692 2.08083 A23 2.07785 -0.00548 0.00000 -0.00005 -0.00038 2.07748 A24 2.05441 0.00205 0.00000 0.01547 0.01528 2.06969 A25 1.00925 -0.01878 0.00000 -0.03991 -0.04009 0.96916 A26 1.63606 0.00230 0.00000 0.00116 0.00130 1.63735 A27 2.54046 0.00104 0.00000 0.00124 0.00158 2.54204 A28 2.08278 -0.00388 0.00000 -0.00318 -0.00364 2.07914 A29 2.06116 0.01413 0.00000 0.03219 0.03218 2.09334 A30 1.98272 -0.00243 0.00000 -0.00582 -0.00620 1.97652 D1 0.75736 0.00557 0.00000 -0.06347 -0.06367 0.69369 D2 -1.98691 0.00368 0.00000 -0.05135 -0.05193 -2.03885 D3 3.09198 0.00145 0.00000 -0.00582 -0.00578 3.08620 D4 0.34771 -0.00044 0.00000 0.00630 0.00595 0.35366 D5 -0.75431 0.00347 0.00000 -0.00156 -0.00147 -0.75578 D6 2.78460 0.00158 0.00000 0.01055 0.01026 2.79486 D7 -3.04641 0.00121 0.00000 -0.05930 -0.05948 -3.10589 D8 1.09684 0.00149 0.00000 -0.06755 -0.06786 1.02898 D9 -1.40913 0.00011 0.00000 -0.05717 -0.05753 -1.46666 D10 1.59806 -0.00246 0.00000 0.00936 0.00964 1.60770 D11 -0.54188 -0.00218 0.00000 0.00111 0.00127 -0.54061 D12 -3.04784 -0.00356 0.00000 0.01150 0.01159 -3.03625 D13 -0.99482 -0.00060 0.00000 -0.01960 -0.01939 -1.01421 D14 -3.13475 -0.00032 0.00000 -0.02785 -0.02777 3.12067 D15 0.64247 -0.00171 0.00000 -0.01746 -0.01744 0.62503 D16 -0.71576 0.00449 0.00000 -0.02708 -0.02700 -0.74276 D17 -3.11234 0.00734 0.00000 -0.04399 -0.04549 3.12536 D18 0.60910 -0.00388 0.00000 0.01898 0.01886 0.62796 D19 2.03357 0.00466 0.00000 -0.04381 -0.04352 1.99005 D20 -0.36300 0.00751 0.00000 -0.06071 -0.06201 -0.42502 D21 -2.92475 -0.00371 0.00000 0.00225 0.00234 -2.92242 D22 -3.11223 0.00256 0.00000 -0.09647 -0.09601 3.07494 D23 -1.07416 0.00074 0.00000 -0.06950 -0.06967 -1.14382 D24 1.54393 -0.00165 0.00000 -0.07307 -0.07343 1.47049 D25 -1.39527 -0.00101 0.00000 0.00295 0.00398 -1.39128 D26 0.64281 -0.00282 0.00000 0.02993 0.03032 0.67313 D27 -3.02229 -0.00522 0.00000 0.02635 0.02656 -2.99573 D28 1.01834 0.00372 0.00000 -0.05605 -0.05577 0.96257 D29 3.05642 0.00190 0.00000 -0.02908 -0.02943 3.02699 D30 -0.60868 -0.00049 0.00000 -0.03266 -0.03319 -0.64188 D31 0.80585 0.00470 0.00000 -0.00286 -0.00203 0.80382 D32 -1.98350 0.00395 0.00000 0.00066 0.00118 -1.98232 D33 -0.69299 0.00277 0.00000 0.03949 0.03958 -0.65341 D34 2.80085 0.00202 0.00000 0.04301 0.04280 2.84364 D35 -3.10720 0.00038 0.00000 0.06393 0.06423 -3.04296 D36 0.38664 -0.00037 0.00000 0.06745 0.06745 0.45409 D37 -0.73612 0.00477 0.00000 -0.02516 -0.02529 -0.76140 D38 0.56632 -0.00306 0.00000 -0.05113 -0.05133 0.51498 D39 3.09960 0.00985 0.00000 -0.01249 -0.01229 3.08731 D40 2.05785 0.00402 0.00000 -0.03159 -0.03154 2.02632 D41 -2.92290 -0.00381 0.00000 -0.05756 -0.05759 -2.98049 D42 -0.38961 0.00910 0.00000 -0.01891 -0.01854 -0.40816 Item Value Threshold Converged? Maximum Force 0.019721 0.000450 NO RMS Force 0.005472 0.000300 NO Maximum Displacement 0.193302 0.001800 NO RMS Displacement 0.058502 0.001200 NO Predicted change in Energy= 5.002031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610812 0.293892 -0.013758 2 6 0 1.076178 -0.979008 -0.290864 3 6 0 -0.065140 -1.096755 -1.044291 4 6 0 0.080941 1.053560 1.065200 5 6 0 -1.044603 0.976088 0.238167 6 6 0 -1.631341 -0.245167 0.017512 7 1 0 2.475818 0.276262 0.629525 8 1 0 1.321846 -1.784705 0.378011 9 1 0 -1.235512 1.771565 -0.458512 10 1 0 -1.570998 -0.999349 0.779563 11 1 0 -2.527034 -0.311535 -0.575972 12 1 0 1.671775 1.042639 -0.782900 13 1 0 -0.481435 -2.061860 -1.279678 14 1 0 -0.232055 -0.416540 -1.859969 15 1 0 0.128867 0.424038 1.935091 16 1 0 0.421881 2.056875 1.262876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408153 0.000000 3 C 2.409297 1.372634 0.000000 4 C 2.020335 2.638321 3.015817 0.000000 5 C 2.753196 2.932573 2.626923 1.398869 0.000000 6 C 3.286810 2.822105 2.074997 2.390868 1.372739 7 H 1.078128 2.093278 3.338159 2.555277 3.610579 8 H 2.134842 1.075591 2.102367 3.172983 3.638902 9 H 3.237729 3.596897 3.152804 2.137821 1.074520 10 H 3.525018 2.855481 2.367180 2.650458 2.114840 11 H 4.219526 3.675587 2.626179 3.370232 2.125652 12 H 1.075136 2.164229 2.768069 2.438513 2.902709 13 H 3.395529 2.139271 1.077096 3.939615 3.442403 14 H 2.703584 2.118946 1.075120 3.288734 2.646095 15 H 2.451757 2.796571 3.350696 1.074851 2.135729 16 H 2.480214 3.472578 3.937714 1.077940 2.090144 6 7 8 9 10 6 C 0.000000 7 H 4.185116 0.000000 8 H 3.349842 2.375394 0.000000 9 H 2.109618 4.146532 4.459474 0.000000 10 H 1.073849 4.245753 3.024330 3.053415 0.000000 11 H 1.076520 5.179503 4.230152 2.453799 1.795708 12 H 3.634512 1.796876 3.076368 3.014778 4.138428 13 H 2.511047 4.225780 2.465070 3.992254 2.560577 14 H 2.347829 3.743011 3.048776 2.785464 3.016548 15 H 2.687615 2.689706 2.954021 3.067034 2.500163 16 H 3.326567 2.791124 4.043595 2.406560 3.680443 11 12 13 14 15 11 H 0.000000 12 H 4.416628 0.000000 13 H 2.782681 3.810645 0.000000 14 H 2.631844 2.629420 1.762386 0.000000 15 H 3.728312 3.186017 4.109367 3.903756 0.000000 16 H 4.205570 2.603097 4.923874 4.037025 1.789940 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 -1.463266 -0.681668 -0.256567 2 6 0 -1.319581 0.621428 0.257428 3 6 0 -0.347980 1.453880 -0.239701 4 6 0 0.330149 -1.437288 0.286072 5 6 0 1.288456 -0.600314 -0.295268 6 6 0 1.502356 0.645970 0.238994 7 1 0 -2.219138 -1.268625 0.239918 8 1 0 -1.686912 0.814520 1.249738 9 1 0 1.597354 -0.785633 -1.307608 10 1 0 1.337131 0.799991 1.288817 11 1 0 2.271448 1.280064 -0.167599 12 1 0 -1.416446 -0.862018 -1.315433 13 1 0 -0.231589 2.458936 0.129693 14 1 0 -0.106606 1.417750 -1.286752 15 1 0 0.222503 -1.436965 1.355520 16 1 0 0.291448 -2.430078 -0.132048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7404403 3.8328776 2.4319625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8399792049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611138348 A.U. after 14 cycles Convg = 0.6383D-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 -0.009818525 -0.003848474 0.010730528 2 6 -0.015739269 0.003321534 0.003199267 3 6 0.002269138 -0.010162242 -0.034607206 4 6 0.016510322 0.017266943 0.001035631 5 6 0.001447256 -0.011336958 -0.001039227 6 6 -0.005115634 0.001448714 0.014821494 7 1 -0.002606274 0.008062820 0.003885534 8 1 0.002684262 0.000109507 -0.000504762 9 1 -0.001341104 0.002260703 0.002347635 10 1 -0.001345636 0.001794683 0.001757748 11 1 0.006248071 -0.002961287 -0.008236399 12 1 -0.004143072 -0.001438833 -0.000372140 13 1 0.000103888 -0.001979928 0.007542430 14 1 0.004123576 0.001464170 0.000743060 15 1 0.000594507 -0.002737769 -0.002580347 16 1 0.006128494 -0.001263583 0.001276755 ------------------------------------------------------------------- Cartesian Forces: Max 0.034607206 RMS 0.008086293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020034837 RMS 0.005798035 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 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 --- -0.11280 -0.00139 0.00922 0.01667 0.01835 Eigenvalues --- 0.02074 0.02116 0.02317 0.02659 0.03271 Eigenvalues --- 0.03409 0.03763 0.04599 0.05637 0.06452 Eigenvalues --- 0.07505 0.08080 0.09459 0.10129 0.11087 Eigenvalues --- 0.11629 0.12039 0.12594 0.14726 0.14993 Eigenvalues --- 0.15675 0.17633 0.26810 0.37224 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37232 0.37236 Eigenvalues --- 0.37240 0.37253 0.37292 0.40862 0.42498 Eigenvalues --- 0.44614 0.479211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D31 D32 D35 D36 1 0.26175 -0.25396 -0.24090 -0.23827 -0.22521 R2 A1 A10 A16 D42 1 -0.20513 -0.20379 0.20001 -0.19981 -0.19915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03359 -0.11716 -0.02703 -0.11280 2 R2 -0.66298 -0.20513 -0.00424 -0.00139 3 R3 0.00020 0.00052 -0.00026 0.00922 4 R4 0.00013 -0.00274 -0.00081 0.01667 5 R5 -0.03323 0.11189 -0.00098 0.01835 6 R6 0.00014 -0.00081 0.00249 0.02074 7 R7 0.63386 0.05292 -0.00227 0.02116 8 R8 0.00018 0.00077 0.00238 0.02317 9 R9 0.00013 -0.00412 -0.01161 0.02659 10 R10 -0.03669 -0.13497 -0.00518 0.03271 11 R11 0.00012 -0.00393 0.00101 0.03409 12 R12 0.00020 -0.00060 0.00068 0.03763 13 R13 0.03675 0.09217 0.01538 0.04599 14 R14 0.00011 0.00135 0.00895 0.05637 15 R15 0.00010 -0.00046 -0.00921 0.06452 16 R16 0.00016 0.00172 -0.00550 0.07505 17 A1 0.07028 -0.20379 -0.01065 0.08080 18 A2 -0.00298 0.11057 -0.00389 0.09459 19 A3 -0.02030 0.04020 0.00342 0.10129 20 A4 -0.00721 0.07715 0.00721 0.11087 21 A5 0.00831 -0.08704 -0.00138 0.11629 22 A6 -0.01787 0.01164 -0.00611 0.12039 23 A7 -0.00426 0.03109 0.00222 0.12594 24 A8 0.01584 -0.01162 -0.00360 0.14726 25 A9 -0.02833 -0.02218 0.00121 0.14993 26 A10 -0.07445 0.20001 -0.00105 0.15675 27 A11 0.00602 -0.10156 -0.01900 0.17633 28 A12 0.01541 -0.02277 0.01904 0.26810 29 A13 0.01889 -0.00480 0.00014 0.37224 30 A14 -0.00534 -0.05159 0.00025 0.37230 31 A15 0.01488 0.03125 -0.00010 0.37230 32 A16 -0.07531 -0.19981 -0.00041 0.37231 33 A17 -0.01073 -0.08966 -0.00056 0.37231 34 A18 0.01441 0.05126 -0.00030 0.37232 35 A19 0.01653 0.04294 -0.00065 0.37236 36 A20 0.01136 0.10538 0.00149 0.37240 37 A21 0.01517 0.03646 -0.00054 0.37253 38 A22 -0.00174 0.00552 0.00058 0.37292 39 A23 -0.02567 -0.00884 0.01123 0.40862 40 A24 0.01307 -0.00083 -0.00157 0.42498 41 A25 0.07316 0.26175 0.01194 0.44614 42 A26 0.00350 -0.09183 0.01859 0.47921 43 A27 -0.00969 0.06346 0.000001000.00000 44 A28 -0.01093 -0.03710 0.000001000.00000 45 A29 -0.00755 -0.07379 0.000001000.00000 46 A30 -0.01509 -0.00860 0.000001000.00000 47 D1 0.05190 -0.17178 0.000001000.00000 48 D2 0.10321 -0.15911 0.000001000.00000 49 D3 0.04460 -0.12717 0.000001000.00000 50 D4 0.09591 -0.11451 0.000001000.00000 51 D5 -0.02051 0.11037 0.000001000.00000 52 D6 0.03080 0.12303 0.000001000.00000 53 D7 -0.00350 -0.13107 0.000001000.00000 54 D8 0.03998 -0.05903 0.000001000.00000 55 D9 0.09194 0.06540 0.000001000.00000 56 D10 -0.09132 -0.01736 0.000001000.00000 57 D11 -0.04785 0.05468 0.000001000.00000 58 D12 0.00411 0.17911 0.000001000.00000 59 D13 -0.04248 -0.00227 0.000001000.00000 60 D14 0.00099 0.06977 0.000001000.00000 61 D15 0.05295 0.19421 0.000001000.00000 62 D16 0.06553 -0.04478 0.000001000.00000 63 D17 0.06557 -0.11223 0.000001000.00000 64 D18 -0.00331 0.03948 0.000001000.00000 65 D19 0.02437 -0.05503 0.000001000.00000 66 D20 0.02441 -0.12248 0.000001000.00000 67 D21 -0.04448 0.02923 0.000001000.00000 68 D22 0.00196 -0.07406 0.000001000.00000 69 D23 0.03695 0.05194 0.000001000.00000 70 D24 0.09093 0.03545 0.000001000.00000 71 D25 -0.08774 0.00957 0.000001000.00000 72 D26 -0.05276 0.13557 0.000001000.00000 73 D27 0.00122 0.11908 0.000001000.00000 74 D28 -0.03646 -0.03181 0.000001000.00000 75 D29 -0.00148 0.09420 0.000001000.00000 76 D30 0.05250 0.07771 0.000001000.00000 77 D31 -0.07150 -0.25396 0.000001000.00000 78 D32 -0.02969 -0.24090 0.000001000.00000 79 D33 -0.00053 0.01359 0.000001000.00000 80 D34 0.04128 0.02665 0.000001000.00000 81 D35 -0.06169 -0.23827 0.000001000.00000 82 D36 -0.01988 -0.22521 0.000001000.00000 83 D37 -0.05453 -0.05734 0.000001000.00000 84 D38 0.01805 0.04948 0.000001000.00000 85 D39 -0.05172 -0.18451 0.000001000.00000 86 D40 -0.10403 -0.07198 0.000001000.00000 87 D41 -0.03145 0.03484 0.000001000.00000 88 D42 -0.10122 -0.19915 0.000001000.00000 RFO step: Lambda0=6.143333829D-03 Lambda=-1.79237466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.05687747 RMS(Int)= 0.00373389 Iteration 2 RMS(Cart)= 0.00504497 RMS(Int)= 0.00105369 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00105367 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66102 0.00794 0.00000 -0.00809 -0.00772 2.65330 R2 6.21117 -0.01842 0.00000 -0.22864 -0.23002 5.98115 R3 2.03737 0.00010 0.00000 0.00049 0.00049 2.03786 R4 2.03171 -0.00097 0.00000 0.00072 0.00072 2.03244 R5 2.59390 0.00226 0.00000 0.02668 0.02686 2.62077 R6 2.03257 0.00022 0.00000 0.00062 0.00062 2.03319 R7 5.69907 0.00690 0.00000 0.12466 0.12565 5.82472 R8 2.03542 0.00009 0.00000 0.00123 0.00123 2.03665 R9 2.03168 -0.00028 0.00000 -0.00449 -0.00449 2.02719 R10 2.64348 0.01151 0.00000 -0.00583 -0.00574 2.63774 R11 2.03117 -0.00046 0.00000 0.00059 0.00059 2.03177 R12 2.03701 0.00100 0.00000 0.00112 0.00112 2.03814 R13 2.59410 0.00817 0.00000 0.02371 0.02402 2.61812 R14 2.03055 0.00039 0.00000 0.00207 0.00207 2.03262 R15 2.02928 -0.00009 0.00000 -0.00118 -0.00118 2.02810 R16 2.03433 -0.00048 0.00000 0.00188 0.00188 2.03621 A1 1.02290 0.00451 0.00000 -0.02938 -0.02911 0.99379 A2 1.99024 0.00005 0.00000 0.03282 0.03289 2.02313 A3 2.10630 -0.00337 0.00000 -0.01262 -0.01347 2.09283 A4 2.47037 -0.00545 0.00000 0.02302 0.02361 2.49398 A5 1.74869 0.00036 0.00000 -0.02288 -0.02351 1.72518 A6 1.97441 0.00287 0.00000 -0.00073 -0.00066 1.97375 A7 2.09583 0.00219 0.00000 0.02305 0.02364 2.11948 A8 2.05786 -0.00503 0.00000 -0.01122 -0.01113 2.04673 A9 2.05668 0.00341 0.00000 -0.00221 -0.00305 2.05364 A10 1.06400 -0.02003 0.00000 -0.05296 -0.05333 1.01068 A11 2.11552 0.01063 0.00000 -0.04715 -0.04987 2.06565 A12 2.08432 -0.00229 0.00000 0.00034 0.00070 2.08502 A13 2.51574 0.00428 0.00000 -0.02421 -0.02978 2.48596 A14 1.65799 0.00218 0.00000 0.03916 0.03935 1.69735 A15 1.91888 -0.00136 0.00000 0.04885 0.04943 1.96831 A16 1.05641 0.00077 0.00000 -0.04011 -0.03958 1.01683 A17 1.72203 0.00043 0.00000 -0.02597 -0.02533 1.69670 A18 2.51026 -0.00333 0.00000 0.01092 0.01049 2.52076 A19 2.07364 -0.00326 0.00000 -0.00173 -0.00300 2.07063 A20 1.99814 0.00246 0.00000 0.03557 0.03505 2.03319 A21 1.96343 0.00144 0.00000 0.00870 0.00831 1.97173 A22 2.08083 0.00464 0.00000 0.01900 0.01914 2.09997 A23 2.07748 -0.00606 0.00000 -0.02050 -0.02100 2.05647 A24 2.06969 0.00145 0.00000 -0.00312 -0.00292 2.06677 A25 0.96916 -0.01604 0.00000 0.02691 0.02531 0.99447 A26 1.63735 0.00268 0.00000 0.01670 0.01682 1.65418 A27 2.54204 0.00025 0.00000 -0.01949 -0.01849 2.52355 A28 2.07914 -0.00330 0.00000 -0.00593 -0.00678 2.07236 A29 2.09334 0.01093 0.00000 -0.01354 -0.01216 2.08118 A30 1.97652 -0.00162 0.00000 0.00144 0.00079 1.97731 D1 0.69369 0.00922 0.00000 0.01232 0.01170 0.70540 D2 -2.03885 0.00693 0.00000 -0.01269 -0.01370 -2.05255 D3 3.08620 0.00281 0.00000 0.02566 0.02559 3.11179 D4 0.35366 0.00052 0.00000 0.00065 0.00019 0.35385 D5 -0.75578 0.00339 0.00000 0.05430 0.05389 -0.70189 D6 2.79486 0.00110 0.00000 0.02928 0.02849 2.82335 D7 -3.10589 0.00540 0.00000 -0.07771 -0.07708 3.10022 D8 1.02898 0.00577 0.00000 -0.04733 -0.04770 0.98128 D9 -1.46666 0.00290 0.00000 -0.05332 -0.05406 -1.52072 D10 1.60770 -0.00369 0.00000 -0.08308 -0.08224 1.52546 D11 -0.54061 -0.00333 0.00000 -0.05270 -0.05287 -0.59348 D12 -3.03625 -0.00620 0.00000 -0.05869 -0.05922 -3.09547 D13 -1.01421 0.00057 0.00000 -0.07468 -0.07339 -1.08760 D14 3.12067 0.00093 0.00000 -0.04429 -0.04402 3.07665 D15 0.62503 -0.00194 0.00000 -0.05029 -0.05037 0.57466 D16 -0.74276 0.00621 0.00000 -0.02128 -0.02186 -0.76462 D17 3.12536 0.00856 0.00000 0.01523 0.01173 3.13709 D18 0.62796 -0.00310 0.00000 -0.00568 -0.00598 0.62198 D19 1.99005 0.00656 0.00000 0.00165 0.00182 1.99187 D20 -0.42502 0.00891 0.00000 0.03816 0.03541 -0.38961 D21 -2.92242 -0.00275 0.00000 0.01725 0.01769 -2.90472 D22 3.07494 0.00785 0.00000 0.00235 0.00116 3.07610 D23 -1.14382 0.00374 0.00000 0.02014 0.01936 -1.12446 D24 1.47049 0.00072 0.00000 -0.00089 -0.00198 1.46852 D25 -1.39128 -0.00060 0.00000 -0.14155 -0.14070 -1.53199 D26 0.67313 -0.00471 0.00000 -0.12376 -0.12250 0.55064 D27 -2.99573 -0.00773 0.00000 -0.14479 -0.14384 -3.13957 D28 0.96257 0.00717 0.00000 0.01299 0.01281 0.97538 D29 3.02699 0.00307 0.00000 0.03077 0.03101 3.05800 D30 -0.64188 0.00005 0.00000 0.00974 0.00967 -0.63221 D31 0.80382 0.00579 0.00000 -0.08326 -0.08248 0.72133 D32 -1.98232 0.00541 0.00000 -0.06830 -0.06723 -2.04955 D33 -0.65341 0.00269 0.00000 -0.02570 -0.02567 -0.67907 D34 2.84364 0.00232 0.00000 -0.01074 -0.01042 2.83323 D35 -3.04296 0.00116 0.00000 -0.08424 -0.08426 -3.12722 D36 0.45409 0.00079 0.00000 -0.06928 -0.06901 0.38508 D37 -0.76140 0.00644 0.00000 0.00434 0.00632 -0.75508 D38 0.51498 0.00057 0.00000 0.05505 0.05518 0.57016 D39 3.08731 0.01165 0.00000 0.02062 0.02174 3.10905 D40 2.02632 0.00527 0.00000 -0.01413 -0.01266 2.01366 D41 -2.98049 -0.00060 0.00000 0.03658 0.03620 -2.94429 D42 -0.40816 0.01049 0.00000 0.00215 0.00276 -0.40540 Item Value Threshold Converged? Maximum Force 0.020035 0.000450 NO RMS Force 0.005798 0.000300 NO Maximum Displacement 0.182305 0.001800 NO RMS Displacement 0.059913 0.001200 NO Predicted change in Energy=-6.237471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562721 0.303498 -0.016725 2 6 0 1.015208 -0.963311 -0.275235 3 6 0 -0.120734 -1.114670 -1.056310 4 6 0 0.104273 1.076858 1.099427 5 6 0 -1.010612 0.979097 0.265271 6 6 0 -1.551726 -0.260068 -0.036624 7 1 0 2.429596 0.320379 0.624496 8 1 0 1.258172 -1.754876 0.411782 9 1 0 -1.217354 1.802567 -0.395111 10 1 0 -1.506744 -1.036742 0.702673 11 1 0 -2.430562 -0.313491 -0.657777 12 1 0 1.602445 1.040401 -0.799117 13 1 0 -0.496108 -2.110550 -1.226191 14 1 0 -0.274774 -0.464074 -1.895221 15 1 0 0.170118 0.422960 1.950346 16 1 0 0.466081 2.072023 1.304314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404067 0.000000 3 C 2.434329 1.386849 0.000000 4 C 1.992725 2.623316 3.082308 0.000000 5 C 2.675444 2.858154 2.631030 1.395830 0.000000 6 C 3.165088 2.672196 1.953929 2.412533 1.385451 7 H 1.078388 2.111367 3.374708 2.490974 3.521077 8 H 2.124446 1.075918 2.113419 3.134176 3.555764 9 H 3.181070 3.556513 3.185911 2.122969 1.075615 10 H 3.425696 2.705907 2.240784 2.687022 2.121573 11 H 4.091202 3.527313 2.477099 3.383227 2.130507 12 H 1.075519 2.152711 2.771250 2.418743 2.822188 13 H 3.395469 2.122392 1.077749 3.991056 3.469163 14 H 2.737572 2.130175 1.072742 3.389110 2.700357 15 H 2.413086 2.754838 3.389525 1.075165 2.131405 16 H 2.464842 3.465511 4.008978 1.078535 2.110621 6 7 8 9 10 6 C 0.000000 7 H 4.077367 0.000000 8 H 3.214194 2.392523 0.000000 9 H 2.120090 4.066538 4.408481 0.000000 10 H 1.073222 4.164452 2.871427 3.057867 0.000000 11 H 1.077515 5.066276 4.102232 2.453276 1.796485 12 H 3.495913 1.797021 3.065677 2.948794 4.029510 13 H 2.440016 4.230154 2.426306 4.064895 2.427955 14 H 2.264201 3.778618 3.055873 2.876881 2.931681 15 H 2.716491 2.621764 2.879932 3.054433 2.549369 16 H 3.362783 2.717683 4.008638 2.407199 3.730741 11 12 13 14 15 11 H 0.000000 12 H 4.256541 0.000000 13 H 2.700857 3.809830 0.000000 14 H 2.490254 2.643641 1.790942 0.000000 15 H 3.756089 3.161066 4.117392 3.971541 0.000000 16 H 4.234503 2.603841 4.982286 4.149419 1.795650 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 -1.425203 -0.649225 -0.283925 2 6 0 -1.252463 0.635655 0.255194 3 6 0 -0.279385 1.497840 -0.227617 4 6 0 0.288873 -1.486781 0.291748 5 6 0 1.250176 -0.642547 -0.266381 6 6 0 1.419503 0.643239 0.221017 7 1 0 -2.188675 -1.255199 0.177406 8 1 0 -1.620595 0.805671 1.251774 9 1 0 1.594445 -0.862239 -1.261450 10 1 0 1.250731 0.825702 1.265061 11 1 0 2.187069 1.269832 -0.202378 12 1 0 -1.352450 -0.799242 -1.346442 13 1 0 -0.193093 2.474417 0.220037 14 1 0 -0.048488 1.499334 -1.275214 15 1 0 0.143075 -1.468629 1.356827 16 1 0 0.218979 -2.478738 -0.125832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5964103 4.1195643 2.4956396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5901766415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614725401 A.U. after 14 cycles Convg = 0.2619D-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 -0.003310172 -0.012371501 0.001362849 2 6 0.001882490 0.005819726 0.000563674 3 6 0.003977252 0.000377569 -0.017458560 4 6 -0.001238272 0.009119542 0.000348577 5 6 0.002303845 0.000751709 0.000885402 6 6 -0.003539127 -0.005877964 0.013556312 7 1 -0.002493985 0.004055196 0.002161112 8 1 0.001346695 -0.000506612 -0.000780695 9 1 -0.001748792 0.000555558 0.000976660 10 1 -0.007396803 0.003899214 0.006107706 11 1 0.004458024 -0.001356137 -0.004070246 12 1 -0.003853507 -0.000410633 0.000972105 13 1 -0.002109942 0.001244847 0.002638560 14 1 0.006476493 -0.001966691 -0.004666210 15 1 0.001754553 -0.001519292 -0.002147623 16 1 0.003491247 -0.001814531 -0.000449623 ------------------------------------------------------------------- Cartesian Forces: Max 0.017458560 RMS 0.004892001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009677081 RMS 0.003878283 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 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 --- -0.10899 -0.01121 0.00891 0.01670 0.01826 Eigenvalues --- 0.02028 0.02083 0.02238 0.02855 0.03326 Eigenvalues --- 0.03511 0.03925 0.05006 0.05647 0.06527 Eigenvalues --- 0.07856 0.08504 0.09388 0.10142 0.11488 Eigenvalues --- 0.11956 0.12316 0.12591 0.14863 0.15003 Eigenvalues --- 0.15673 0.17645 0.28789 0.37228 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37235 0.37236 Eigenvalues --- 0.37241 0.37272 0.37297 0.41425 0.42646 Eigenvalues --- 0.45864 0.478171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D31 D36 D32 1 0.27099 -0.23320 -0.22969 -0.22550 -0.22199 A10 D15 D42 A16 A1 1 0.21561 0.21330 -0.19819 -0.19460 -0.19229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03741 -0.12547 -0.01759 -0.10899 2 R2 -0.65615 -0.18543 -0.00067 -0.01121 3 R3 0.00005 -0.00023 -0.00020 0.00891 4 R4 0.00003 -0.00370 -0.00143 0.01670 5 R5 -0.03213 0.10983 -0.00122 0.01826 6 R6 0.00004 -0.00087 -0.00197 0.02028 7 R7 0.64706 0.05501 -0.00030 0.02083 8 R8 0.00005 -0.00033 0.00204 0.02238 9 R9 0.00002 -0.00202 -0.00384 0.02855 10 R10 -0.03573 -0.14115 0.00269 0.03326 11 R11 0.00003 -0.00460 -0.00237 0.03511 12 R12 0.00005 -0.00180 -0.00223 0.03925 13 R13 0.03485 0.09261 0.01058 0.05006 14 R14 0.00003 0.00117 0.00719 0.05647 15 R15 0.00002 0.00088 -0.00688 0.06527 16 R16 0.00005 0.00051 -0.01379 0.07856 17 A1 0.07110 -0.19229 -0.00230 0.08504 18 A2 -0.00518 0.10862 -0.00077 0.09388 19 A3 -0.01708 0.03211 0.00181 0.10142 20 A4 -0.00791 0.07076 -0.00882 0.11488 21 A5 0.00668 -0.08764 0.00298 0.11956 22 A6 -0.01620 0.01390 -0.00332 0.12316 23 A7 -0.00602 0.01856 0.00261 0.12591 24 A8 0.01775 -0.00387 0.00392 0.14863 25 A9 -0.02454 -0.01725 -0.00054 0.15003 26 A10 -0.07145 0.21561 -0.00409 0.15673 27 A11 0.00349 -0.09672 0.01021 0.17645 28 A12 0.01507 -0.02967 -0.00763 0.28789 29 A13 0.01070 -0.00506 0.00044 0.37228 30 A14 -0.00523 -0.04552 0.00003 0.37230 31 A15 0.01632 0.02590 -0.00008 0.37230 32 A16 -0.06982 -0.19460 0.00015 0.37231 33 A17 -0.00896 -0.07756 -0.00030 0.37231 34 A18 0.01055 0.03557 -0.00027 0.37235 35 A19 0.01577 0.03576 -0.00054 0.37236 36 A20 0.00675 0.10014 -0.00147 0.37241 37 A21 0.01647 0.03570 0.00173 0.37272 38 A22 -0.00151 -0.00273 -0.00120 0.37297 39 A23 -0.02591 -0.00602 -0.00338 0.41425 40 A24 0.01471 0.00575 0.00429 0.42646 41 A25 0.07120 0.27099 -0.01090 0.45864 42 A26 0.00524 -0.08998 0.01019 0.47817 43 A27 -0.01031 0.06785 0.000001000.00000 44 A28 -0.01202 -0.04406 0.000001000.00000 45 A29 -0.00618 -0.07501 0.000001000.00000 46 A30 -0.01606 -0.01509 0.000001000.00000 47 D1 0.05881 -0.16726 0.000001000.00000 48 D2 0.10113 -0.15583 0.000001000.00000 49 D3 0.05194 -0.13077 0.000001000.00000 50 D4 0.09427 -0.11935 0.000001000.00000 51 D5 -0.01238 0.11055 0.000001000.00000 52 D6 0.02994 0.12198 0.000001000.00000 53 D7 -0.00002 -0.11720 0.000001000.00000 54 D8 0.03977 -0.04595 0.000001000.00000 55 D9 0.09057 0.07860 0.000001000.00000 56 D10 -0.08973 -0.01102 0.000001000.00000 57 D11 -0.04994 0.06023 0.000001000.00000 58 D12 0.00086 0.18478 0.000001000.00000 59 D13 -0.03909 0.01750 0.000001000.00000 60 D14 0.00069 0.08875 0.000001000.00000 61 D15 0.05149 0.21330 0.000001000.00000 62 D16 0.05824 -0.06132 0.000001000.00000 63 D17 0.05557 -0.11508 0.000001000.00000 64 D18 -0.00952 0.04755 0.000001000.00000 65 D19 0.02466 -0.06993 0.000001000.00000 66 D20 0.02199 -0.12369 0.000001000.00000 67 D21 -0.04310 0.03894 0.000001000.00000 68 D22 -0.00120 -0.07938 0.000001000.00000 69 D23 0.03746 0.05217 0.000001000.00000 70 D24 0.08866 0.02738 0.000001000.00000 71 D25 -0.08923 0.02513 0.000001000.00000 72 D26 -0.05056 0.15669 0.000001000.00000 73 D27 0.00063 0.13190 0.000001000.00000 74 D28 -0.03842 -0.02604 0.000001000.00000 75 D29 0.00024 0.10552 0.000001000.00000 76 D30 0.05144 0.08073 0.000001000.00000 77 D31 -0.06265 -0.22969 0.000001000.00000 78 D32 -0.02795 -0.22199 0.000001000.00000 79 D33 0.00693 0.02926 0.000001000.00000 80 D34 0.04163 0.03696 0.000001000.00000 81 D35 -0.05575 -0.23320 0.000001000.00000 82 D36 -0.02105 -0.22550 0.000001000.00000 83 D37 -0.05687 -0.05099 0.000001000.00000 84 D38 0.01201 0.05619 0.000001000.00000 85 D39 -0.05446 -0.18798 0.000001000.00000 86 D40 -0.10024 -0.06120 0.000001000.00000 87 D41 -0.03137 0.04597 0.000001000.00000 88 D42 -0.09783 -0.19819 0.000001000.00000 RFO step: Lambda0=2.767464829D-03 Lambda=-1.13852964D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.07220860 RMS(Int)= 0.00653475 Iteration 2 RMS(Cart)= 0.00564229 RMS(Int)= 0.00183458 Iteration 3 RMS(Cart)= 0.00002489 RMS(Int)= 0.00183438 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00183438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65330 -0.00798 0.00000 -0.05199 -0.05136 2.60194 R2 5.98115 -0.00140 0.00000 -0.11772 -0.11801 5.86314 R3 2.03786 -0.00066 0.00000 -0.00166 -0.00166 2.03619 R4 2.03244 -0.00113 0.00000 -0.00362 -0.00362 2.02882 R5 2.62077 0.00167 0.00000 0.02543 0.02540 2.64617 R6 2.03319 0.00018 0.00000 0.00013 0.00013 2.03332 R7 5.82472 0.00744 0.00000 0.04601 0.04583 5.87055 R8 2.03665 -0.00083 0.00000 -0.00246 -0.00246 2.03419 R9 2.02719 0.00153 0.00000 0.00431 0.00431 2.03150 R10 2.63774 -0.00050 0.00000 -0.03686 -0.03697 2.60077 R11 2.03177 -0.00067 0.00000 -0.00254 -0.00254 2.02923 R12 2.03814 -0.00059 0.00000 -0.00264 -0.00264 2.03550 R13 2.61812 0.00517 0.00000 0.02398 0.02454 2.64266 R14 2.03262 0.00016 0.00000 0.00184 0.00184 2.03446 R15 2.02810 0.00108 0.00000 0.00462 0.00462 2.03272 R16 2.03621 -0.00122 0.00000 -0.00259 -0.00259 2.03361 A1 0.99379 0.00839 0.00000 0.00108 0.00140 0.99519 A2 2.02313 -0.00274 0.00000 0.04746 0.04541 2.06854 A3 2.09283 -0.00310 0.00000 -0.02369 -0.02541 2.06743 A4 2.49398 -0.00547 0.00000 0.04446 0.04366 2.53763 A5 1.72518 -0.00073 0.00000 -0.09158 -0.09233 1.63284 A6 1.97375 0.00371 0.00000 0.02000 0.02020 1.99395 A7 2.11948 -0.00493 0.00000 -0.03314 -0.03261 2.08686 A8 2.04673 0.00047 0.00000 0.01223 0.01221 2.05894 A9 2.05364 0.00488 0.00000 0.03016 0.02959 2.08322 A10 1.01068 -0.00491 0.00000 -0.00401 -0.00427 1.00641 A11 2.06565 0.00224 0.00000 -0.06956 -0.07445 1.99121 A12 2.08502 -0.00083 0.00000 -0.04870 -0.05334 2.03168 A13 2.48596 -0.00024 0.00000 -0.05559 -0.06032 2.42564 A14 1.69735 0.00270 0.00000 0.12174 0.12271 1.82006 A15 1.96831 -0.00082 0.00000 0.02164 0.01365 1.98196 A16 1.01683 0.00612 0.00000 -0.00105 -0.00016 1.01667 A17 1.69670 0.00123 0.00000 -0.07110 -0.07258 1.62412 A18 2.52076 -0.00588 0.00000 -0.00231 -0.00453 2.51623 A19 2.07063 -0.00187 0.00000 0.00946 0.00664 2.07728 A20 2.03319 -0.00198 0.00000 0.05725 0.05652 2.08971 A21 1.97173 0.00242 0.00000 0.01660 0.01149 1.98322 A22 2.09997 -0.00335 0.00000 -0.03057 -0.03016 2.06981 A23 2.05647 0.00019 0.00000 0.00082 0.00063 2.05710 A24 2.06677 0.00368 0.00000 0.03202 0.03183 2.09860 A25 0.99447 -0.00455 0.00000 0.03514 0.03667 1.03114 A26 1.65418 0.00456 0.00000 0.09185 0.09468 1.74885 A27 2.52355 -0.00225 0.00000 -0.03768 -0.03837 2.48519 A28 2.07236 -0.00050 0.00000 -0.02905 -0.03492 2.03744 A29 2.08118 0.00214 0.00000 -0.02698 -0.02828 2.05290 A30 1.97731 -0.00115 0.00000 -0.02153 -0.02472 1.95259 D1 0.70540 0.00915 0.00000 0.01182 0.01111 0.71650 D2 -2.05255 0.00680 0.00000 -0.02206 -0.02298 -2.07553 D3 3.11179 0.00385 0.00000 0.04433 0.04516 -3.12624 D4 0.35385 0.00150 0.00000 0.01044 0.01107 0.36491 D5 -0.70189 0.00203 0.00000 0.11945 0.11849 -0.58340 D6 2.82335 -0.00032 0.00000 0.08556 0.08440 2.90775 D7 3.10022 0.00594 0.00000 -0.10165 -0.10012 3.00010 D8 0.98128 0.00845 0.00000 0.00984 0.00901 0.99029 D9 -1.52072 0.00483 0.00000 -0.08303 -0.08328 -1.60400 D10 1.52546 -0.00378 0.00000 -0.15879 -0.15790 1.36756 D11 -0.59348 -0.00128 0.00000 -0.04731 -0.04878 -0.64225 D12 -3.09547 -0.00489 0.00000 -0.14018 -0.14107 3.04665 D13 -1.08760 0.00103 0.00000 -0.06988 -0.06754 -1.15514 D14 3.07665 0.00353 0.00000 0.04160 0.04159 3.11824 D15 0.57466 -0.00008 0.00000 -0.05126 -0.05071 0.52395 D16 -0.76462 0.00106 0.00000 -0.07166 -0.07105 -0.83567 D17 3.13709 0.00271 0.00000 -0.02902 -0.02892 3.10817 D18 0.62198 0.00197 0.00000 0.12830 0.12478 0.74676 D19 1.99187 0.00248 0.00000 -0.04148 -0.04038 1.95149 D20 -0.38961 0.00413 0.00000 0.00116 0.00175 -0.38786 D21 -2.90472 0.00339 0.00000 0.15848 0.15545 -2.74928 D22 3.07610 0.00594 0.00000 -0.04740 -0.04787 3.02823 D23 -1.12446 0.00168 0.00000 0.00949 0.00866 -1.11580 D24 1.46852 -0.00225 0.00000 -0.15091 -0.15080 1.31772 D25 -1.53199 0.00379 0.00000 -0.14406 -0.14393 -1.67592 D26 0.55064 -0.00047 0.00000 -0.08717 -0.08739 0.46324 D27 -3.13957 -0.00440 0.00000 -0.24757 -0.24686 2.89676 D28 0.97538 0.00761 0.00000 0.08960 0.09009 1.06547 D29 3.05800 0.00335 0.00000 0.14648 0.14663 -3.07856 D30 -0.63221 -0.00057 0.00000 -0.01391 -0.01284 -0.64505 D31 0.72133 0.00968 0.00000 -0.03854 -0.03901 0.68232 D32 -2.04955 0.00733 0.00000 -0.05227 -0.05267 -2.10222 D33 -0.67907 0.00262 0.00000 0.06487 0.06566 -0.61341 D34 2.83323 0.00027 0.00000 0.05114 0.05200 2.88523 D35 -3.12722 0.00375 0.00000 -0.06242 -0.06299 3.09297 D36 0.38508 0.00140 0.00000 -0.07614 -0.07665 0.30843 D37 -0.75508 -0.00010 0.00000 -0.04694 -0.04594 -0.80102 D38 0.57016 0.00338 0.00000 0.13045 0.12901 0.69916 D39 3.10905 0.00385 0.00000 -0.01504 -0.01423 3.09482 D40 2.01366 0.00153 0.00000 -0.03974 -0.03885 1.97480 D41 -2.94429 0.00500 0.00000 0.13766 0.13610 -2.80820 D42 -0.40540 0.00547 0.00000 -0.00783 -0.00714 -0.41254 Item Value Threshold Converged? Maximum Force 0.009677 0.000450 NO RMS Force 0.003878 0.000300 NO Maximum Displacement 0.229845 0.001800 NO RMS Displacement 0.073275 0.001200 NO Predicted change in Energy=-5.485044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542182 0.297366 -0.074872 2 6 0 1.004329 -0.957295 -0.254750 3 6 0 -0.135908 -1.112412 -1.052631 4 6 0 0.064695 1.065451 1.153583 5 6 0 -1.004927 1.006225 0.289570 6 6 0 -1.512032 -0.248530 -0.062655 7 1 0 2.428041 0.395363 0.530662 8 1 0 1.256342 -1.721518 0.459529 9 1 0 -1.196130 1.862818 -0.333912 10 1 0 -1.571019 -0.983807 0.720255 11 1 0 -2.375803 -0.275502 -0.703946 12 1 0 1.480816 1.000964 -0.883457 13 1 0 -0.461959 -2.132727 -1.159356 14 1 0 -0.154769 -0.556842 -1.972771 15 1 0 0.137578 0.340906 1.942772 16 1 0 0.498564 2.019539 1.401979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376886 0.000000 3 C 2.399890 1.400291 0.000000 4 C 2.069305 2.637767 3.106559 0.000000 5 C 2.668907 2.861608 2.654302 1.376269 0.000000 6 C 3.102640 2.621320 1.902646 2.385759 1.398438 7 H 1.077508 2.115068 3.369576 2.534256 3.495218 8 H 2.107886 1.075984 2.143828 3.109490 3.547225 9 H 3.164822 3.577894 3.239232 2.106683 1.076587 10 H 3.459141 2.753861 2.284559 2.657591 2.113334 11 H 4.009304 3.477342 2.416430 3.347327 2.123488 12 H 1.073603 2.111182 2.666229 2.481751 2.748625 13 H 3.331372 2.085654 1.076449 3.981883 3.499603 14 H 2.685392 2.110797 1.075021 3.529035 2.878217 15 H 2.458800 2.695494 3.340564 1.073824 2.116848 16 H 2.497220 3.444138 4.029489 1.077139 2.127144 6 7 8 9 10 6 C 0.000000 7 H 4.036186 0.000000 8 H 3.179034 2.420563 0.000000 9 H 2.152015 4.004439 4.414933 0.000000 10 H 1.075667 4.234447 2.933626 3.058609 0.000000 11 H 1.076143 5.005122 4.078862 2.470014 1.782617 12 H 3.345458 1.806577 3.043995 2.865455 3.978053 13 H 2.419836 4.195176 2.396339 4.145450 2.466368 14 H 2.363421 3.720858 3.043647 3.102426 3.072532 15 H 2.662778 2.691327 2.775830 3.046028 2.483690 16 H 3.366272 2.668337 3.931659 2.431021 3.710527 11 12 13 14 15 11 H 0.000000 12 H 4.066338 0.000000 13 H 2.705455 3.697366 0.000000 14 H 2.573337 2.507689 1.799840 0.000000 15 H 3.701643 3.198052 4.012668 4.027766 0.000000 16 H 4.238410 2.688034 4.972359 4.295756 1.800161 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 -0.959502 -1.207735 -0.322173 2 6 0 -1.386544 -0.051075 0.290681 3 6 0 -0.959631 1.189039 -0.199908 4 6 0 1.007161 -1.158843 0.319598 5 6 0 1.416031 0.008196 -0.284523 6 6 0 0.903100 1.220924 0.186455 7 1 0 -1.309853 -2.152166 0.060354 8 1 0 -1.755487 -0.120853 1.299023 9 1 0 1.829997 -0.056822 -1.276211 10 1 0 0.798961 1.320944 1.252388 11 1 0 1.266576 2.126350 -0.267606 12 1 0 -0.797693 -1.194619 -1.383432 13 1 0 -1.371801 2.034261 0.323980 14 1 0 -0.957384 1.305345 -1.268616 15 1 0 0.817505 -1.159572 1.376540 16 1 0 1.355492 -2.105900 -0.057200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6552217 4.0897760 2.5229048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0865012062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618341426 A.U. after 15 cycles Convg = 0.8045D-08 -V/T = 2.0013 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 0.015498767 -0.021313238 -0.008394399 2 6 0.015941431 0.012607762 0.006762053 3 6 -0.010343147 -0.000482952 -0.001924951 4 6 -0.015839454 0.015213078 0.006522263 5 6 0.014503340 0.012472335 0.007607348 6 6 -0.002187294 -0.021349447 -0.006901802 7 1 -0.003518175 0.003358678 0.003163663 8 1 -0.001018401 -0.000917022 -0.001199205 9 1 -0.001796596 -0.002548869 -0.000998235 10 1 -0.003088731 0.001274333 0.002551857 11 1 0.000859686 -0.001326659 -0.003143489 12 1 -0.003624722 0.003987163 0.003857312 13 1 -0.007737643 0.001090415 -0.002630162 14 1 -0.002707555 0.000495037 -0.000881862 15 1 0.004178944 -0.001871854 -0.002795280 16 1 0.000879552 -0.000688761 -0.001595112 ------------------------------------------------------------------- Cartesian Forces: Max 0.021349447 RMS 0.007934765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020659930 RMS 0.005269885 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 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 0 Eigenvalues --- -0.14217 0.00545 0.00928 0.01671 0.01854 Eigenvalues --- 0.02076 0.02132 0.02415 0.03115 0.03546 Eigenvalues --- 0.03711 0.03968 0.05188 0.05796 0.06730 Eigenvalues --- 0.08257 0.08629 0.08966 0.10304 0.11601 Eigenvalues --- 0.11793 0.12236 0.12624 0.14850 0.15053 Eigenvalues --- 0.15610 0.19347 0.28743 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37236 0.37237 Eigenvalues --- 0.37247 0.37271 0.37299 0.41327 0.42712 Eigenvalues --- 0.45851 0.479251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D36 D31 D32 1 0.26643 -0.23682 -0.23286 -0.22785 -0.22388 A10 R2 A16 A1 D42 1 0.20376 -0.20009 -0.18661 -0.18086 -0.16996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04036 -0.13419 0.03103 -0.14217 2 R2 -0.64968 -0.20009 0.00214 0.00545 3 R3 -0.00002 -0.00128 0.00093 0.00928 4 R4 -0.00001 -0.00410 -0.00310 0.01671 5 R5 -0.02953 0.12537 -0.00077 0.01854 6 R6 -0.00001 -0.00134 0.00083 0.02076 7 R7 0.65000 0.06121 -0.00013 0.02132 8 R8 -0.00002 0.00129 -0.00198 0.02415 9 R9 -0.00001 0.00024 -0.00326 0.03115 10 R10 -0.03531 -0.14466 0.00107 0.03546 11 R11 -0.00001 -0.00527 0.00439 0.03711 12 R12 -0.00002 -0.00283 -0.00062 0.03968 13 R13 0.03115 0.11035 -0.00236 0.05188 14 R14 -0.00002 0.00032 0.00135 0.05796 15 R15 -0.00001 0.00324 0.00171 0.06730 16 R16 -0.00001 0.00168 -0.00054 0.08257 17 A1 0.07310 -0.18086 -0.00150 0.08629 18 A2 -0.00803 0.12896 -0.00120 0.08966 19 A3 -0.01211 -0.00152 0.00186 0.10304 20 A4 -0.01325 0.09854 -0.00783 0.11601 21 A5 0.00712 -0.12197 -0.00028 0.11793 22 A6 -0.01496 0.01084 0.00385 0.12236 23 A7 -0.00787 0.00908 -0.00072 0.12624 24 A8 0.01758 0.00736 0.00175 0.14850 25 A9 -0.02042 -0.01510 -0.00110 0.15053 26 A10 -0.07183 0.20376 -0.00265 0.15610 27 A11 0.00323 -0.13428 0.02439 0.19347 28 A12 0.02258 -0.06416 -0.00141 0.28743 29 A13 0.01000 -0.04193 -0.00018 0.37229 30 A14 -0.01486 0.03755 0.00013 0.37230 31 A15 0.01834 0.01747 -0.00025 0.37230 32 A16 -0.06860 -0.18661 -0.00029 0.37231 33 A17 -0.00739 -0.10076 -0.00054 0.37232 34 A18 0.01485 0.04775 -0.00066 0.37236 35 A19 0.01282 0.01363 0.00075 0.37237 36 A20 0.00172 0.12009 0.00169 0.37247 37 A21 0.01689 0.01839 0.00147 0.37271 38 A22 -0.00009 -0.00290 0.00077 0.37299 39 A23 -0.02480 -0.00251 -0.00247 0.41327 40 A24 0.01321 0.00381 0.01090 0.42712 41 A25 0.07170 0.26643 -0.00351 0.45851 42 A26 0.01276 -0.01408 0.02414 0.47925 43 A27 -0.01364 0.02588 0.000001000.00000 44 A28 -0.01904 -0.06734 0.000001000.00000 45 A29 -0.00533 -0.09840 0.000001000.00000 46 A30 -0.01767 -0.02808 0.000001000.00000 47 D1 0.06667 -0.16342 0.000001000.00000 48 D2 0.10407 -0.16449 0.000001000.00000 49 D3 0.05915 -0.10577 0.000001000.00000 50 D4 0.09654 -0.10684 0.000001000.00000 51 D5 -0.00759 0.14095 0.000001000.00000 52 D6 0.02981 0.13987 0.000001000.00000 53 D7 0.00753 -0.14825 0.000001000.00000 54 D8 0.04306 -0.05573 0.000001000.00000 55 D9 0.09371 0.00284 0.000001000.00000 56 D10 -0.08828 -0.07595 0.000001000.00000 57 D11 -0.05275 0.01658 0.000001000.00000 58 D12 -0.00209 0.07514 0.000001000.00000 59 D13 -0.03682 -0.00173 0.000001000.00000 60 D14 -0.00129 0.09079 0.000001000.00000 61 D15 0.04937 0.14936 0.000001000.00000 62 D16 0.05987 -0.09983 0.000001000.00000 63 D17 0.05019 -0.11239 0.000001000.00000 64 D18 -0.00846 0.08819 0.000001000.00000 65 D19 0.02961 -0.09416 0.000001000.00000 66 D20 0.01993 -0.10672 0.000001000.00000 67 D21 -0.03872 0.09387 0.000001000.00000 68 D22 -0.00712 -0.09948 0.000001000.00000 69 D23 0.03648 0.04965 0.000001000.00000 70 D24 0.08621 -0.04573 0.000001000.00000 71 D25 -0.09023 -0.06123 0.000001000.00000 72 D26 -0.04662 0.08790 0.000001000.00000 73 D27 0.00311 -0.00748 0.000001000.00000 74 D28 -0.04148 -0.00458 0.000001000.00000 75 D29 0.00212 0.14455 0.000001000.00000 76 D30 0.05186 0.04918 0.000001000.00000 77 D31 -0.06241 -0.22785 0.000001000.00000 78 D32 -0.03036 -0.22388 0.000001000.00000 79 D33 0.00967 0.06380 0.000001000.00000 80 D34 0.04172 0.06776 0.000001000.00000 81 D35 -0.05662 -0.23682 0.000001000.00000 82 D36 -0.02457 -0.23286 0.000001000.00000 83 D37 -0.06146 -0.06915 0.000001000.00000 84 D38 0.00633 0.10138 0.000001000.00000 85 D39 -0.05624 -0.16453 0.000001000.00000 86 D40 -0.10234 -0.07457 0.000001000.00000 87 D41 -0.03455 0.09596 0.000001000.00000 88 D42 -0.09712 -0.16996 0.000001000.00000 RFO step: Lambda0=6.477667786D-03 Lambda=-7.16414480D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04875017 RMS(Int)= 0.00144788 Iteration 2 RMS(Cart)= 0.00148069 RMS(Int)= 0.00077555 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00077555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60194 -0.01169 0.00000 0.02146 0.02202 2.62396 R2 5.86314 0.00279 0.00000 0.06396 0.06357 5.92671 R3 2.03619 -0.00081 0.00000 -0.00110 -0.00110 2.03510 R4 2.02882 -0.00008 0.00000 0.00131 0.00131 2.03013 R5 2.64617 0.01848 0.00000 -0.00124 -0.00102 2.64514 R6 2.03332 -0.00038 0.00000 -0.00038 -0.00038 2.03294 R7 5.87055 0.00286 0.00000 0.03980 0.03952 5.91006 R8 2.03419 0.00157 0.00000 0.00221 0.00221 2.03640 R9 2.03150 0.00106 0.00000 -0.00020 -0.00020 2.03130 R10 2.60077 -0.00787 0.00000 0.02520 0.02539 2.62616 R11 2.02923 -0.00051 0.00000 0.00059 0.00059 2.02982 R12 2.03550 -0.00062 0.00000 -0.00060 -0.00060 2.03490 R13 2.64266 0.02066 0.00000 0.00235 0.00290 2.64556 R14 2.03446 -0.00113 0.00000 -0.00232 -0.00232 2.03214 R15 2.03272 0.00116 0.00000 -0.00015 -0.00015 2.03256 R16 2.03361 0.00122 0.00000 0.00180 0.00180 2.03542 A1 0.99519 -0.01262 0.00000 0.00819 0.00957 1.00476 A2 2.06854 0.01061 0.00000 0.01076 0.01156 2.08010 A3 2.06743 -0.00264 0.00000 -0.00555 -0.00653 2.06089 A4 2.53763 0.00290 0.00000 -0.05097 -0.05092 2.48672 A5 1.63284 -0.00102 0.00000 0.05144 0.05132 1.68416 A6 1.99395 -0.00194 0.00000 -0.01331 -0.01332 1.98063 A7 2.08686 0.00107 0.00000 0.01256 0.01288 2.09975 A8 2.05894 0.00227 0.00000 0.00313 0.00318 2.06212 A9 2.08322 -0.00383 0.00000 -0.01665 -0.01700 2.06622 A10 1.00641 0.00926 0.00000 -0.00849 -0.00810 0.99831 A11 1.99121 -0.00482 0.00000 0.04906 0.04751 2.03872 A12 2.03168 0.00189 0.00000 0.04089 0.03886 2.07055 A13 2.42564 -0.00151 0.00000 0.01877 0.01697 2.44261 A14 1.82006 -0.00079 0.00000 -0.05798 -0.05780 1.76226 A15 1.98196 0.00040 0.00000 0.00039 -0.00404 1.97791 A16 1.01667 -0.01458 0.00000 -0.00985 -0.00906 1.00761 A17 1.62412 0.00083 0.00000 0.05153 0.05163 1.67575 A18 2.51623 0.00325 0.00000 -0.02189 -0.02218 2.49404 A19 2.07728 -0.00280 0.00000 -0.01427 -0.01470 2.06257 A20 2.08971 0.01053 0.00000 -0.00190 -0.00266 2.08705 A21 1.98322 -0.00258 0.00000 -0.00774 -0.00790 1.97533 A22 2.06981 0.00293 0.00000 0.02334 0.02426 2.09407 A23 2.05710 0.00215 0.00000 0.00926 0.00884 2.06594 A24 2.09860 -0.00516 0.00000 -0.02615 -0.02673 2.07187 A25 1.03114 0.00749 0.00000 -0.03463 -0.03375 0.99740 A26 1.74885 0.00200 0.00000 -0.01412 -0.01350 1.73536 A27 2.48519 -0.00453 0.00000 -0.01557 -0.01600 2.46919 A28 2.03744 0.00200 0.00000 0.02308 0.02212 2.05956 A29 2.05290 -0.00656 0.00000 0.00470 0.00325 2.05615 A30 1.95259 0.00164 0.00000 0.02281 0.02226 1.97485 D1 0.71650 -0.00702 0.00000 0.02230 0.02174 0.73824 D2 -2.07553 -0.00472 0.00000 0.02871 0.02816 -2.04737 D3 -3.12624 -0.00833 0.00000 -0.04187 -0.04201 3.11493 D4 0.36491 -0.00603 0.00000 -0.03547 -0.03559 0.32932 D5 -0.58340 0.00161 0.00000 -0.06060 -0.06096 -0.64436 D6 2.90775 0.00392 0.00000 -0.05419 -0.05454 2.85321 D7 3.00010 0.00174 0.00000 0.09515 0.09498 3.09508 D8 0.99029 0.00117 0.00000 0.05717 0.05674 1.04703 D9 -1.60400 0.00194 0.00000 0.06737 0.06727 -1.53673 D10 1.36756 0.00158 0.00000 0.03514 0.03538 1.40294 D11 -0.64225 0.00102 0.00000 -0.00284 -0.00286 -0.64511 D12 3.04665 0.00179 0.00000 0.00736 0.00767 3.05431 D13 -1.15514 0.00339 0.00000 0.04824 0.04872 -1.10642 D14 3.11824 0.00283 0.00000 0.01026 0.01048 3.12872 D15 0.52395 0.00360 0.00000 0.02046 0.02101 0.54496 D16 -0.83567 -0.00145 0.00000 0.05460 0.05454 -0.78113 D17 3.10817 -0.00192 0.00000 0.05446 0.05509 -3.11992 D18 0.74676 0.00088 0.00000 -0.04946 -0.05117 0.69559 D19 1.95149 -0.00255 0.00000 0.05218 0.05217 2.00366 D20 -0.38786 -0.00301 0.00000 0.05204 0.05273 -0.33513 D21 -2.74928 -0.00021 0.00000 -0.05189 -0.05353 -2.80281 D22 3.02823 0.00051 0.00000 0.05935 0.05961 3.08784 D23 -1.11580 0.00134 0.00000 0.00910 0.00910 -1.10669 D24 1.31772 0.00248 0.00000 0.06621 0.06597 1.38369 D25 -1.67592 0.00411 0.00000 0.11868 0.11862 -1.55730 D26 0.46324 0.00495 0.00000 0.06843 0.06811 0.53135 D27 2.89676 0.00609 0.00000 0.12554 0.12497 3.02173 D28 1.06547 -0.00232 0.00000 -0.02255 -0.02169 1.04378 D29 -3.07856 -0.00148 0.00000 -0.07280 -0.07220 3.13243 D30 -0.64505 -0.00034 0.00000 -0.01569 -0.01533 -0.66037 D31 0.68232 -0.00411 0.00000 0.05780 0.05824 0.74056 D32 -2.10222 -0.00281 0.00000 0.04410 0.04398 -2.05824 D33 -0.61341 0.00344 0.00000 -0.01812 -0.01784 -0.63125 D34 2.88523 0.00474 0.00000 -0.03182 -0.03210 2.85313 D35 3.09297 -0.00571 0.00000 0.03073 0.03118 3.12415 D36 0.30843 -0.00441 0.00000 0.01703 0.01692 0.32535 D37 -0.80102 -0.00350 0.00000 0.02062 0.02071 -0.78032 D38 0.69916 0.00191 0.00000 -0.03120 -0.03155 0.66761 D39 3.09482 -0.00122 0.00000 0.04476 0.04453 3.13935 D40 1.97480 -0.00325 0.00000 0.04240 0.04253 2.01733 D41 -2.80820 0.00216 0.00000 -0.00942 -0.00972 -2.81792 D42 -0.41254 -0.00097 0.00000 0.06653 0.06635 -0.34618 Item Value Threshold Converged? Maximum Force 0.020660 0.000450 NO RMS Force 0.005270 0.000300 NO Maximum Displacement 0.171060 0.001800 NO RMS Displacement 0.048658 0.001200 NO Predicted change in Energy=-5.590401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542344 0.295250 -0.029334 2 6 0 1.015106 -0.965889 -0.273450 3 6 0 -0.112424 -1.114256 -1.089515 4 6 0 0.099120 1.084530 1.124453 5 6 0 -0.999238 0.986474 0.278714 6 6 0 -1.542789 -0.268755 -0.019406 7 1 0 2.395252 0.390883 0.621183 8 1 0 1.258972 -1.759163 0.411061 9 1 0 -1.215147 1.811642 -0.376178 10 1 0 -1.585617 -1.000430 0.767806 11 1 0 -2.395085 -0.303929 -0.677044 12 1 0 1.532420 1.011195 -0.830236 13 1 0 -0.486440 -2.115852 -1.224327 14 1 0 -0.192051 -0.507631 -1.973322 15 1 0 0.163581 0.404064 1.953052 16 1 0 0.521996 2.051865 1.336543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388540 0.000000 3 C 2.418460 1.399750 0.000000 4 C 2.009249 2.645257 3.127470 0.000000 5 C 2.651853 2.859054 2.659240 1.389705 0.000000 6 C 3.136278 2.663336 1.976347 2.415711 1.399972 7 H 1.076927 2.132136 3.388270 2.450846 3.463319 8 H 2.120108 1.075783 2.132689 3.152899 3.557464 9 H 3.165991 3.563602 3.207137 2.123178 1.075362 10 H 3.478269 2.801637 2.373372 2.704181 2.128576 11 H 4.035082 3.497211 2.457093 3.375540 2.127675 12 H 1.074299 2.118132 2.700052 2.424982 2.763997 13 H 3.370072 2.116890 1.077616 4.012742 3.485186 14 H 2.726138 2.134664 1.074917 3.495135 2.820561 15 H 2.417163 2.749396 3.411552 1.074134 2.120084 16 H 2.447944 3.455731 4.038883 1.076821 2.137338 6 7 8 9 10 6 C 0.000000 7 H 4.043963 0.000000 8 H 3.202574 2.440897 0.000000 9 H 2.136045 4.006028 4.414936 0.000000 10 H 1.075586 4.219546 2.965574 3.058382 0.000000 11 H 1.077096 5.011536 4.080908 2.440987 1.796648 12 H 3.428210 1.798856 3.048028 2.897587 4.040115 13 H 2.445296 4.241907 2.418302 4.083574 2.533959 14 H 2.387329 3.772655 3.058935 2.996101 3.114267 15 H 2.693506 2.598923 2.873528 3.050816 2.537145 16 H 3.389279 2.603784 3.990437 2.451283 3.752599 11 12 13 14 15 11 H 0.000000 12 H 4.144674 0.000000 13 H 2.688031 3.742930 0.000000 14 H 2.564213 2.566569 1.798341 0.000000 15 H 3.737035 3.160541 4.107096 4.046489 0.000000 16 H 4.256015 2.607467 4.994484 4.244537 1.795492 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 -1.035572 -1.146053 -0.281310 2 6 0 -1.398884 0.070410 0.281064 3 6 0 -0.885331 1.267230 -0.231953 4 6 0 0.889959 -1.255704 0.282064 5 6 0 1.398576 -0.093804 -0.285897 6 6 0 1.032982 1.155209 0.230078 7 1 0 -1.421988 -2.057149 0.143377 8 1 0 -1.789934 0.069649 1.283256 9 1 0 1.795403 -0.144295 -1.284087 10 1 0 0.930294 1.250671 1.296486 11 1 0 1.449493 2.032664 -0.235462 12 1 0 -0.905463 -1.191870 -1.346716 13 1 0 -1.188523 2.176718 0.260148 14 1 0 -0.788891 1.371577 -1.297438 15 1 0 0.746496 -1.279318 1.346312 16 1 0 1.162732 -2.212374 -0.130152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5754106 4.0918492 2.4931388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0977434763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618510395 A.U. after 15 cycles Convg = 0.7659D-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 0.004617251 -0.008641484 -0.002973857 2 6 0.002083778 0.002438773 -0.001005585 3 6 0.001670137 -0.002896959 0.002530927 4 6 -0.008270589 0.005191335 -0.000500385 5 6 0.000937673 0.000467972 0.004350198 6 6 0.001871091 0.002483402 0.000255889 7 1 -0.000940878 -0.000404890 0.000548180 8 1 -0.000956888 -0.000049257 0.000093774 9 1 0.000124392 -0.000597692 -0.000829819 10 1 0.000676397 -0.000194304 -0.000567379 11 1 0.001523551 -0.001437008 -0.001519116 12 1 -0.002642436 0.002771515 0.002249046 13 1 -0.002347059 0.001235076 -0.000563316 14 1 -0.000832518 0.001360060 0.000995567 15 1 0.002960546 -0.001857054 -0.001388493 16 1 -0.000474448 0.000130516 -0.001675630 ------------------------------------------------------------------- Cartesian Forces: Max 0.008641484 RMS 0.002572827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005873128 RMS 0.001731026 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 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 0 0 Eigenvalues --- -0.12214 0.00038 0.00902 0.01441 0.01832 Eigenvalues --- 0.02091 0.02207 0.02420 0.02990 0.03437 Eigenvalues --- 0.03624 0.04027 0.05225 0.05394 0.06640 Eigenvalues --- 0.08630 0.08841 0.09576 0.10146 0.11084 Eigenvalues --- 0.11913 0.12490 0.12505 0.14955 0.15111 Eigenvalues --- 0.15481 0.18902 0.28849 0.37229 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37235 0.37238 Eigenvalues --- 0.37247 0.37276 0.37299 0.41429 0.42616 Eigenvalues --- 0.45826 0.483321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 A25 D35 D32 D31 1 0.26929 -0.25577 0.24795 0.23210 0.21076 R2 A16 A10 A1 D39 1 0.20357 0.20213 -0.19618 0.18780 0.15925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03661 0.12819 -0.01044 -0.12214 2 R2 -0.65226 0.20357 0.00435 0.00038 3 R3 0.00000 0.00078 -0.00018 0.00902 4 R4 0.00000 0.00413 -0.00091 0.01441 5 R5 -0.03158 -0.12925 -0.00018 0.01832 6 R6 0.00000 0.00122 0.00057 0.02091 7 R7 0.65017 -0.10360 0.00030 0.02207 8 R8 0.00000 -0.00224 -0.00037 0.02420 9 R9 0.00000 0.00006 0.00210 0.02990 10 R10 -0.03421 0.13250 0.00150 0.03437 11 R11 0.00000 0.00577 -0.00248 0.03624 12 R12 0.00000 0.00272 0.00076 0.04027 13 R13 0.03435 -0.11333 -0.00162 0.05225 14 R14 0.00000 0.00018 0.00058 0.05394 15 R15 0.00000 -0.00416 -0.00071 0.06640 16 R16 0.00000 -0.00279 -0.00092 0.08630 17 A1 0.07251 0.18780 -0.00003 0.08841 18 A2 -0.00321 -0.14841 -0.00492 0.09576 19 A3 -0.01534 0.00050 -0.00046 0.10146 20 A4 -0.01367 -0.07921 -0.00232 0.11084 21 A5 0.00807 0.11508 -0.00064 0.11913 22 A6 -0.01655 -0.00513 -0.00326 0.12490 23 A7 -0.00573 -0.00589 0.00122 0.12505 24 A8 0.01652 -0.01200 0.00036 0.14955 25 A9 -0.02205 0.01259 -0.00005 0.15111 26 A10 -0.06987 -0.19618 0.00001 0.15481 27 A11 0.00072 0.11497 0.00559 0.18902 28 A12 0.01863 0.04538 0.00199 0.28849 29 A13 0.01136 0.04841 0.00011 0.37229 30 A14 -0.01038 -0.02655 -0.00022 0.37230 31 A15 0.01752 -0.02634 -0.00011 0.37230 32 A16 -0.06954 0.20213 -0.00015 0.37231 33 A17 -0.00850 0.08982 0.00022 0.37232 34 A18 0.01361 -0.03181 -0.00015 0.37235 35 A19 0.01486 -0.01932 -0.00020 0.37238 36 A20 0.00191 -0.13510 0.00024 0.37247 37 A21 0.01717 -0.02015 -0.00038 0.37276 38 A22 -0.00258 0.00189 -0.00017 0.37299 39 A23 -0.02286 -0.00506 -0.00326 0.41429 40 A24 0.01444 -0.00323 0.00174 0.42616 41 A25 0.07167 -0.25577 -0.00400 0.45826 42 A26 0.01028 0.00527 -0.00298 0.48332 43 A27 -0.01249 -0.02059 0.000001000.00000 44 A28 -0.01706 0.06834 0.000001000.00000 45 A29 -0.00353 0.08781 0.000001000.00000 46 A30 -0.01694 0.02355 0.000001000.00000 47 D1 0.06218 0.14513 0.000001000.00000 48 D2 0.10162 0.15906 0.000001000.00000 49 D3 0.05742 0.12755 0.000001000.00000 50 D4 0.09686 0.14148 0.000001000.00000 51 D5 -0.00841 -0.13551 0.000001000.00000 52 D6 0.03102 -0.12158 0.000001000.00000 53 D7 0.00230 0.12382 0.000001000.00000 54 D8 0.03989 0.00763 0.000001000.00000 55 D9 0.08971 -0.02497 0.000001000.00000 56 D10 -0.08829 0.10781 0.000001000.00000 57 D11 -0.05070 -0.00838 0.000001000.00000 58 D12 -0.00089 -0.04099 0.000001000.00000 59 D13 -0.03793 0.00557 0.000001000.00000 60 D14 -0.00033 -0.11061 0.000001000.00000 61 D15 0.04948 -0.14322 0.000001000.00000 62 D16 0.06048 0.08614 0.000001000.00000 63 D17 0.05283 0.09103 0.000001000.00000 64 D18 -0.00898 -0.10059 0.000001000.00000 65 D19 0.02868 0.06724 0.000001000.00000 66 D20 0.02103 0.07213 0.000001000.00000 67 D21 -0.04078 -0.11948 0.000001000.00000 68 D22 -0.00272 0.08214 0.000001000.00000 69 D23 0.03746 -0.04925 0.000001000.00000 70 D24 0.08712 0.04741 0.000001000.00000 71 D25 -0.08824 0.01948 0.000001000.00000 72 D26 -0.04805 -0.11191 0.000001000.00000 73 D27 0.00160 -0.01524 0.000001000.00000 74 D28 -0.03931 -0.01070 0.000001000.00000 75 D29 0.00087 -0.14209 0.000001000.00000 76 D30 0.05053 -0.04543 0.000001000.00000 77 D31 -0.06075 0.21076 0.000001000.00000 78 D32 -0.02805 0.23210 0.000001000.00000 79 D33 0.00885 -0.06221 0.000001000.00000 80 D34 0.04156 -0.04087 0.000001000.00000 81 D35 -0.05616 0.24795 0.000001000.00000 82 D36 -0.02345 0.26929 0.000001000.00000 83 D37 -0.06237 0.07628 0.000001000.00000 84 D38 0.00775 -0.12305 0.000001000.00000 85 D39 -0.05570 0.15925 0.000001000.00000 86 D40 -0.10245 0.05452 0.000001000.00000 87 D41 -0.03233 -0.14482 0.000001000.00000 88 D42 -0.09578 0.13748 0.000001000.00000 RFO step: Lambda0=8.859315242D-04 Lambda=-4.78723736D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.10412995 RMS(Int)= 0.00483683 Iteration 2 RMS(Cart)= 0.00568311 RMS(Int)= 0.00139294 Iteration 3 RMS(Cart)= 0.00001521 RMS(Int)= 0.00139288 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00139288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62396 -0.00405 0.00000 0.01952 0.02060 2.64456 R2 5.92671 -0.00008 0.00000 0.01820 0.01698 5.94368 R3 2.03510 -0.00045 0.00000 -0.00138 -0.00138 2.03372 R4 2.03013 0.00019 0.00000 0.00257 0.00257 2.03270 R5 2.64514 0.00004 0.00000 -0.04128 -0.04052 2.60462 R6 2.03294 -0.00012 0.00000 -0.00006 -0.00006 2.03288 R7 5.91006 0.00116 0.00000 0.09945 0.09900 6.00906 R8 2.03640 -0.00026 0.00000 -0.00506 -0.00506 2.03134 R9 2.03130 0.00001 0.00000 -0.00555 -0.00555 2.02574 R10 2.62616 -0.00587 0.00000 -0.00087 -0.00002 2.62614 R11 2.02982 0.00028 0.00000 0.00292 0.00292 2.03273 R12 2.03490 -0.00040 0.00000 -0.00222 -0.00222 2.03267 R13 2.64556 -0.00074 0.00000 -0.04704 -0.04593 2.59963 R14 2.03214 0.00002 0.00000 0.00137 0.00137 2.03351 R15 2.03256 -0.00031 0.00000 -0.00656 -0.00656 2.02600 R16 2.03542 -0.00023 0.00000 -0.00300 -0.00300 2.03242 A1 1.00476 -0.00229 0.00000 0.01671 0.01874 1.02350 A2 2.08010 0.00165 0.00000 -0.00651 -0.00585 2.07425 A3 2.06089 0.00026 0.00000 0.04431 0.04262 2.10351 A4 2.48672 0.00127 0.00000 -0.08379 -0.08372 2.40300 A5 1.68416 -0.00162 0.00000 0.06045 0.05790 1.74206 A6 1.98063 0.00001 0.00000 -0.01436 -0.01497 1.96567 A7 2.09975 0.00201 0.00000 0.03811 0.03986 2.13961 A8 2.06212 -0.00014 0.00000 -0.00434 -0.00451 2.05761 A9 2.06622 -0.00207 0.00000 -0.03212 -0.03353 2.03269 A10 0.99831 0.00471 0.00000 0.02126 0.02152 1.01983 A11 2.03872 -0.00267 0.00000 0.03996 0.03619 2.07490 A12 2.07055 0.00053 0.00000 0.02694 0.02457 2.09511 A13 2.44261 -0.00032 0.00000 0.04286 0.03922 2.48182 A14 1.76226 -0.00209 0.00000 -0.13615 -0.13551 1.62675 A15 1.97791 0.00130 0.00000 0.02708 0.02159 1.99950 A16 1.00761 -0.00228 0.00000 0.01316 0.01444 1.02205 A17 1.67575 -0.00156 0.00000 0.06004 0.05910 1.73485 A18 2.49404 0.00114 0.00000 -0.08681 -0.08740 2.40665 A19 2.06257 0.00007 0.00000 0.03646 0.03495 2.09752 A20 2.08705 0.00138 0.00000 -0.02805 -0.02892 2.05813 A21 1.97533 0.00030 0.00000 0.00693 0.00786 1.98319 A22 2.09407 0.00170 0.00000 0.03044 0.03180 2.12587 A23 2.06594 -0.00010 0.00000 -0.00547 -0.00582 2.06012 A24 2.07187 -0.00192 0.00000 -0.02587 -0.02666 2.04521 A25 0.99740 0.00483 0.00000 0.03457 0.03516 1.03256 A26 1.73536 -0.00107 0.00000 -0.11040 -0.11087 1.62448 A27 2.46919 -0.00158 0.00000 0.02229 0.02038 2.48957 A28 2.05956 0.00129 0.00000 0.03632 0.03610 2.09566 A29 2.05615 -0.00360 0.00000 0.00805 0.00585 2.06200 A30 1.97485 0.00155 0.00000 0.03077 0.02646 2.00130 D1 0.73824 -0.00294 0.00000 0.02436 0.02325 0.76149 D2 -2.04737 -0.00186 0.00000 0.02594 0.02459 -2.02278 D3 3.11493 -0.00230 0.00000 -0.07105 -0.07124 3.04369 D4 0.32932 -0.00123 0.00000 -0.06947 -0.06990 0.25942 D5 -0.64436 0.00098 0.00000 -0.03568 -0.03700 -0.68136 D6 2.85321 0.00206 0.00000 -0.03410 -0.03566 2.81755 D7 3.09508 0.00031 0.00000 0.14359 0.14306 -3.04504 D8 1.04703 -0.00121 0.00000 0.03432 0.03511 1.08215 D9 -1.53673 0.00090 0.00000 0.18681 0.18607 -1.35066 D10 1.40294 0.00094 0.00000 0.09377 0.09368 1.49662 D11 -0.64511 -0.00059 0.00000 -0.01550 -0.01427 -0.65938 D12 3.05431 0.00152 0.00000 0.13699 0.13669 -3.09218 D13 -1.10642 0.00222 0.00000 0.15309 0.15367 -0.95275 D14 3.12872 0.00070 0.00000 0.04382 0.04572 -3.10875 D15 0.54496 0.00281 0.00000 0.19631 0.19668 0.74163 D16 -0.78113 0.00050 0.00000 0.10589 0.10493 -0.67620 D17 -3.11992 -0.00059 0.00000 0.06938 0.06889 -3.05103 D18 0.69559 0.00020 0.00000 -0.08196 -0.08427 0.61131 D19 2.00366 -0.00020 0.00000 0.10991 0.10916 2.11281 D20 -0.33513 -0.00128 0.00000 0.07340 0.07312 -0.26202 D21 -2.80281 -0.00049 0.00000 -0.07794 -0.08005 -2.88286 D22 3.08784 -0.00004 0.00000 0.14142 0.14194 -3.05340 D23 -1.10669 0.00162 0.00000 0.14224 0.14310 -0.96359 D24 1.38369 0.00096 0.00000 0.13333 0.13270 1.51639 D25 -1.55730 0.00113 0.00000 0.20769 0.20794 -1.34936 D26 0.53135 0.00280 0.00000 0.20851 0.20910 0.74045 D27 3.02173 0.00213 0.00000 0.19960 0.19870 -3.06275 D28 1.04378 -0.00145 0.00000 0.02654 0.02795 1.07173 D29 3.13243 0.00021 0.00000 0.02736 0.02911 -3.12164 D30 -0.66037 -0.00045 0.00000 0.01846 0.01871 -0.64166 D31 0.74056 -0.00309 0.00000 0.01123 0.01147 0.75204 D32 -2.05824 -0.00165 0.00000 0.01937 0.01917 -2.03907 D33 -0.63125 0.00061 0.00000 -0.05194 -0.05300 -0.68426 D34 2.85313 0.00205 0.00000 -0.04379 -0.04531 2.80782 D35 3.12415 -0.00253 0.00000 -0.08133 -0.08039 3.04376 D36 0.32535 -0.00109 0.00000 -0.07318 -0.07269 0.25266 D37 -0.78032 0.00026 0.00000 0.10272 0.10223 -0.67809 D38 0.66761 0.00087 0.00000 -0.04998 -0.05193 0.61569 D39 3.13935 0.00029 0.00000 0.07587 0.07589 -3.06794 D40 2.01733 -0.00083 0.00000 0.09856 0.09852 2.11585 D41 -2.81792 -0.00021 0.00000 -0.05414 -0.05564 -2.87356 D42 -0.34618 -0.00080 0.00000 0.07171 0.07218 -0.27400 Item Value Threshold Converged? Maximum Force 0.005873 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.371248 0.001800 NO RMS Displacement 0.105782 0.001200 NO Predicted change in Energy=-3.169368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550168 0.232026 0.054507 2 6 0 1.014467 -1.006858 -0.315123 3 6 0 -0.080173 -1.124740 -1.144339 4 6 0 0.102743 1.163714 1.055892 5 6 0 -1.043919 0.982619 0.291938 6 6 0 -1.554902 -0.268878 0.036769 7 1 0 2.347878 0.258207 0.776432 8 1 0 1.242156 -1.857956 0.302158 9 1 0 -1.345171 1.779908 -0.364980 10 1 0 -1.493603 -1.036523 0.782684 11 1 0 -2.404652 -0.346072 -0.617974 12 1 0 1.610288 1.035685 -0.657924 13 1 0 -0.494019 -2.100728 -1.322322 14 1 0 -0.224553 -0.426714 -1.944995 15 1 0 0.273510 0.556461 1.927191 16 1 0 0.499783 2.159848 1.140087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399441 0.000000 3 C 2.436403 1.378308 0.000000 4 C 1.991445 2.724390 3.179858 0.000000 5 C 2.710913 2.926344 2.726291 1.389696 0.000000 6 C 3.145262 2.696311 2.074209 2.416343 1.375666 7 H 1.076199 2.137725 3.390773 2.436940 3.501971 8 H 2.127022 1.075754 2.092490 3.316152 3.646246 9 H 3.309818 3.651909 3.262607 2.120147 1.076088 10 H 3.376981 2.737969 2.391440 2.732034 2.126025 11 H 4.053027 3.495530 2.507306 3.371692 2.108305 12 H 1.075659 2.155109 2.785982 2.286099 2.819551 13 H 3.393538 2.118143 1.074941 4.082720 3.523528 14 H 2.753467 2.127962 1.071978 3.412024 2.767933 15 H 2.289554 2.832129 3.519351 1.075677 2.142728 16 H 2.449141 3.522862 4.042706 1.075645 2.118547 6 7 8 9 10 6 C 0.000000 7 H 4.007070 0.000000 8 H 3.227868 2.434276 0.000000 9 H 2.098312 4.154156 4.513689 0.000000 10 H 1.072113 4.053806 2.896556 3.044906 0.000000 11 H 1.075510 4.989596 4.053597 2.388786 1.807920 12 H 3.493266 1.790500 3.070902 3.061767 4.000442 13 H 2.515606 4.248026 2.390017 4.086600 2.561786 14 H 2.392097 3.806926 3.041281 2.936224 3.069624 15 H 2.756442 2.390858 3.067314 3.061209 2.640112 16 H 3.367157 2.676554 4.170850 2.411107 3.783929 11 12 13 14 15 11 H 0.000000 12 H 4.246244 0.000000 13 H 2.688018 3.834921 0.000000 14 H 2.553492 2.676155 1.806283 0.000000 15 H 3.803286 2.949483 4.267211 4.025982 0.000000 16 H 4.219734 2.393702 5.020319 4.090562 1.800439 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 -0.809871 -1.329798 -0.202129 2 6 0 -1.434864 -0.156459 0.235012 3 6 0 -1.145527 1.081490 -0.297435 4 6 0 1.125125 -1.087938 0.201786 5 6 0 1.431703 0.194391 -0.237415 6 6 0 0.828107 1.308109 0.299018 7 1 0 -1.013480 -2.250665 0.316283 8 1 0 -1.897282 -0.164398 1.206275 9 1 0 1.889616 0.301557 -1.205297 10 1 0 0.577863 1.334099 1.341193 11 1 0 1.057796 2.266568 -0.131471 12 1 0 -0.599791 -1.480463 -1.246260 13 1 0 -1.598127 1.953213 0.139313 14 1 0 -0.910181 1.176013 -1.338979 15 1 0 0.961064 -1.276393 1.248042 16 1 0 1.564485 -1.918294 -0.322126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943414 3.9576493 2.4180531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9675802032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616358332 A.U. after 14 cycles Convg = 0.5233D-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 -0.006042229 0.014703365 -0.004048284 2 6 -0.003383806 -0.000528155 0.004855736 3 6 0.005737651 0.003940509 -0.005132641 4 6 0.013965454 -0.010020437 0.009163844 5 6 -0.001139740 -0.001845855 -0.009247597 6 6 -0.008348550 -0.000821033 0.005685131 7 1 0.000700604 -0.001883562 -0.000942959 8 1 0.001249885 0.000927522 0.002199746 9 1 0.001539059 0.000723330 -0.000349341 10 1 -0.000574842 -0.000228929 0.000497379 11 1 -0.000121758 -0.002458755 -0.000057198 12 1 0.003569862 -0.005954920 -0.005370500 13 1 -0.001048892 0.000188201 -0.000245718 14 1 0.000199170 0.000087474 -0.001000968 15 1 -0.006823158 0.003094462 0.002368873 16 1 0.000521290 0.000076783 0.001624497 ------------------------------------------------------------------- Cartesian Forces: Max 0.014703365 RMS 0.004824786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013432845 RMS 0.003733147 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 29 30 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 0 0 0 Eigenvalues --- -0.10174 0.00171 0.00838 0.01487 0.02009 Eigenvalues --- 0.02174 0.02353 0.02512 0.03012 0.03382 Eigenvalues --- 0.03712 0.03972 0.04777 0.05653 0.06512 Eigenvalues --- 0.08139 0.08936 0.10023 0.10373 0.11291 Eigenvalues --- 0.11819 0.12547 0.13050 0.15046 0.15174 Eigenvalues --- 0.15895 0.18196 0.29326 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37232 0.37235 0.37239 Eigenvalues --- 0.37245 0.37278 0.37303 0.41752 0.42612 Eigenvalues --- 0.45887 0.488691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D36 D39 A16 D32 1 0.24072 -0.22095 -0.21495 -0.21453 -0.21245 A1 D35 R2 D42 A10 1 -0.19856 -0.19853 -0.19560 -0.19541 0.19068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03342 -0.13024 -0.01217 -0.10174 2 R2 -0.65248 -0.19560 0.00114 0.00171 3 R3 -0.00002 -0.00055 -0.00065 0.00838 4 R4 -0.00002 -0.00513 -0.00017 0.01487 5 R5 -0.03597 0.12221 -0.00058 0.02009 6 R6 -0.00002 -0.00038 -0.00065 0.02174 7 R7 0.65340 0.06030 0.00049 0.02353 8 R8 -0.00002 0.00219 0.00132 0.02512 9 R9 -0.00001 0.00171 0.00380 0.03012 10 R10 -0.03045 -0.12530 0.00032 0.03382 11 R11 -0.00002 -0.00629 0.00034 0.03712 12 R12 -0.00002 -0.00131 -0.00396 0.03972 13 R13 0.03903 0.11061 -0.00058 0.04777 14 R14 -0.00002 0.00071 -0.00439 0.05653 15 R15 -0.00001 0.00496 0.00057 0.06512 16 R16 -0.00002 0.00242 -0.00440 0.08139 17 A1 0.07577 -0.19856 0.00088 0.08936 18 A2 0.00097 0.11649 -0.00358 0.10023 19 A3 -0.01690 -0.00300 -0.01128 0.10373 20 A4 -0.01235 0.10370 -0.01453 0.11291 21 A5 0.00312 -0.11392 0.00212 0.11819 22 A6 -0.01667 0.01102 -0.00187 0.12547 23 A7 -0.00235 -0.01101 0.01496 0.13050 24 A8 0.01589 0.00811 0.00402 0.15046 25 A9 -0.02441 0.00424 -0.00110 0.15174 26 A10 -0.07186 0.19068 -0.00584 0.15895 27 A11 0.00093 -0.10538 -0.00796 0.18196 28 A12 0.01196 -0.03731 -0.01103 0.29326 29 A13 0.01016 -0.04708 0.00040 0.37230 30 A14 -0.00131 0.04131 -0.00006 0.37230 31 A15 0.01655 0.02415 0.00025 0.37231 32 A16 -0.07288 -0.21453 0.00045 0.37232 33 A17 -0.00396 -0.09289 0.00001 0.37232 34 A18 0.01037 0.05803 -0.00019 0.37235 35 A19 0.01709 0.01302 0.00070 0.37239 36 A20 -0.00226 0.11809 -0.00089 0.37245 37 A21 0.01757 0.02050 0.00130 0.37278 38 A22 -0.00632 -0.02116 -0.00105 0.37303 39 A23 -0.02222 0.00604 0.00861 0.41752 40 A24 0.01816 0.02068 -0.00707 0.42612 41 A25 0.07523 0.24072 0.00001 0.45887 42 A26 0.00174 -0.00110 0.00745 0.48869 43 A27 -0.01164 0.03739 0.000001000.00000 44 A28 -0.01172 -0.06810 0.000001000.00000 45 A29 -0.00426 -0.07274 0.000001000.00000 46 A30 -0.01569 -0.02428 0.000001000.00000 47 D1 0.05639 -0.13860 0.000001000.00000 48 D2 0.09630 -0.14395 0.000001000.00000 49 D3 0.05669 -0.09388 0.000001000.00000 50 D4 0.09660 -0.09923 0.000001000.00000 51 D5 -0.01046 0.14678 0.000001000.00000 52 D6 0.02945 0.14143 0.000001000.00000 53 D7 -0.00577 -0.16218 0.000001000.00000 54 D8 0.03452 -0.00076 0.000001000.00000 55 D9 0.08580 -0.00274 0.000001000.00000 56 D10 -0.08905 -0.09737 0.000001000.00000 57 D11 -0.04876 0.06405 0.000001000.00000 58 D12 0.00252 0.06207 0.000001000.00000 59 D13 -0.03902 -0.06707 0.000001000.00000 60 D14 0.00127 0.09435 0.000001000.00000 61 D15 0.05255 0.09238 0.000001000.00000 62 D16 0.05450 -0.12173 0.000001000.00000 63 D17 0.05407 -0.12896 0.000001000.00000 64 D18 -0.01314 0.11563 0.000001000.00000 65 D19 0.02274 -0.11565 0.000001000.00000 66 D20 0.02231 -0.12289 0.000001000.00000 67 D21 -0.04491 0.12171 0.000001000.00000 68 D22 0.00479 -0.13484 0.000001000.00000 69 D23 0.03898 -0.02879 0.000001000.00000 70 D24 0.08813 -0.07152 0.000001000.00000 71 D25 -0.08573 -0.05975 0.000001000.00000 72 D26 -0.05154 0.04629 0.000001000.00000 73 D27 -0.00239 0.00357 0.000001000.00000 74 D28 -0.03530 0.00487 0.000001000.00000 75 D29 -0.00111 0.11092 0.000001000.00000 76 D30 0.04804 0.06819 0.000001000.00000 77 D31 -0.05277 -0.19004 0.000001000.00000 78 D32 -0.02249 -0.21245 0.000001000.00000 79 D33 0.01327 0.08805 0.000001000.00000 80 D34 0.04355 0.06564 0.000001000.00000 81 D35 -0.05197 -0.19853 0.000001000.00000 82 D36 -0.02169 -0.22095 0.000001000.00000 83 D37 -0.05999 -0.11427 0.000001000.00000 84 D38 0.00970 0.12345 0.000001000.00000 85 D39 -0.05850 -0.21495 0.000001000.00000 86 D40 -0.09768 -0.09473 0.000001000.00000 87 D41 -0.02798 0.14298 0.000001000.00000 88 D42 -0.09618 -0.19541 0.000001000.00000 RFO step: Lambda0=1.434924332D-03 Lambda=-7.66778648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06430094 RMS(Int)= 0.00261198 Iteration 2 RMS(Cart)= 0.00304721 RMS(Int)= 0.00067052 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00067050 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64456 0.00157 0.00000 -0.02037 -0.02109 2.62347 R2 5.94368 -0.00031 0.00000 -0.06693 -0.06636 5.87732 R3 2.03372 -0.00016 0.00000 -0.00058 -0.00058 2.03315 R4 2.03270 -0.00069 0.00000 -0.00224 -0.00224 2.03046 R5 2.60462 -0.00022 0.00000 0.01673 0.01594 2.62056 R6 2.03288 0.00079 0.00000 0.00127 0.00127 2.03415 R7 6.00906 -0.00360 0.00000 0.00046 0.00123 6.01029 R8 2.03134 0.00027 0.00000 0.00082 0.00082 2.03216 R9 2.02574 0.00078 0.00000 0.00322 0.00322 2.02896 R10 2.62614 0.01343 0.00000 0.00536 0.00456 2.63071 R11 2.03273 -0.00091 0.00000 -0.00285 -0.00285 2.02989 R12 2.03267 0.00039 0.00000 0.00017 0.00017 2.03285 R13 2.59963 0.00372 0.00000 0.02037 0.01966 2.61929 R14 2.03351 0.00032 0.00000 0.00016 0.00016 2.03367 R15 2.02600 0.00048 0.00000 0.00258 0.00258 2.02858 R16 2.03242 0.00031 0.00000 0.00118 0.00118 2.03360 A1 1.02350 0.00317 0.00000 -0.04155 -0.04315 0.98035 A2 2.07425 -0.00284 0.00000 0.00703 0.00805 2.08230 A3 2.10351 -0.00140 0.00000 -0.02187 -0.02194 2.08157 A4 2.40300 -0.00335 0.00000 -0.00051 0.00024 2.40323 A5 1.74206 0.00326 0.00000 0.01421 0.01324 1.75530 A6 1.96567 0.00134 0.00000 0.01486 0.01429 1.97996 A7 2.13961 -0.00805 0.00000 -0.04451 -0.04638 2.09323 A8 2.05761 0.00189 0.00000 0.02032 0.02072 2.07833 A9 2.03269 0.00681 0.00000 0.04141 0.04153 2.07422 A10 1.01983 -0.00604 0.00000 -0.01603 -0.01820 1.00163 A11 2.07490 0.00531 0.00000 0.01672 0.01762 2.09252 A12 2.09511 -0.00254 0.00000 -0.02902 -0.02874 2.06637 A13 2.48182 -0.00203 0.00000 -0.02845 -0.02779 2.45403 A14 1.62675 0.00407 0.00000 0.03236 0.03325 1.66000 A15 1.99950 -0.00164 0.00000 0.00448 0.00397 2.00347 A16 1.02205 0.00169 0.00000 -0.03855 -0.03791 0.98414 A17 1.73485 0.00469 0.00000 0.02066 0.02006 1.75491 A18 2.40665 -0.00365 0.00000 -0.02354 -0.02296 2.38369 A19 2.09752 -0.00119 0.00000 -0.00904 -0.00912 2.08840 A20 2.05813 -0.00098 0.00000 0.02106 0.02034 2.07847 A21 1.98319 -0.00028 0.00000 0.00506 0.00517 1.98835 A22 2.12587 -0.00519 0.00000 -0.02556 -0.02657 2.09930 A23 2.06012 0.00161 0.00000 0.01153 0.01194 2.07207 A24 2.04521 0.00456 0.00000 0.02463 0.02480 2.07001 A25 1.03256 -0.00729 0.00000 0.00447 0.00490 1.03745 A26 1.62448 0.00439 0.00000 0.01867 0.01940 1.64389 A27 2.48957 -0.00175 0.00000 -0.01813 -0.01937 2.47020 A28 2.09566 -0.00326 0.00000 -0.03238 -0.03244 2.06322 A29 2.06200 0.00688 0.00000 0.04842 0.04920 2.11121 A30 2.00130 -0.00225 0.00000 -0.02268 -0.02300 1.97830 D1 0.76149 0.00723 0.00000 0.06788 0.06604 0.82753 D2 -2.02278 0.00365 0.00000 0.00320 0.00235 -2.02043 D3 3.04369 0.00482 0.00000 0.05657 0.05537 3.09906 D4 0.25942 0.00124 0.00000 -0.00811 -0.00832 0.25110 D5 -0.68136 -0.00028 0.00000 0.06156 0.06081 -0.62056 D6 2.81755 -0.00386 0.00000 -0.00312 -0.00288 2.81467 D7 -3.04504 -0.00270 0.00000 -0.07198 -0.07166 -3.11670 D8 1.08215 0.00183 0.00000 -0.01857 -0.01845 1.06370 D9 -1.35066 0.00073 0.00000 0.02413 0.02384 -1.32682 D10 1.49662 -0.00295 0.00000 -0.04111 -0.04043 1.45619 D11 -0.65938 0.00158 0.00000 0.01229 0.01278 -0.64660 D12 -3.09218 0.00048 0.00000 0.05499 0.05507 -3.03712 D13 -0.95275 -0.00680 0.00000 -0.10011 -0.09981 -1.05256 D14 -3.10875 -0.00227 0.00000 -0.04671 -0.04660 3.12784 D15 0.74163 -0.00337 0.00000 -0.00401 -0.00431 0.73732 D16 -0.67620 -0.00594 0.00000 -0.10770 -0.10740 -0.78360 D17 -3.05103 -0.00092 0.00000 -0.06625 -0.06544 -3.11647 D18 0.61131 -0.00287 0.00000 -0.05114 -0.05171 0.55960 D19 2.11281 -0.00328 0.00000 -0.04759 -0.04777 2.06505 D20 -0.26202 0.00174 0.00000 -0.00614 -0.00580 -0.26782 D21 -2.88286 -0.00021 0.00000 0.00897 0.00792 -2.87493 D22 -3.05340 -0.00130 0.00000 -0.00654 -0.00547 -3.05887 D23 -0.96359 -0.00583 0.00000 -0.02372 -0.02318 -0.98677 D24 1.51639 -0.00318 0.00000 -0.01050 -0.01030 1.50608 D25 -1.34936 0.00123 0.00000 0.01495 0.01508 -1.33428 D26 0.74045 -0.00330 0.00000 -0.00223 -0.00263 0.73782 D27 -3.06275 -0.00065 0.00000 0.01099 0.01024 -3.05251 D28 1.07173 0.00259 0.00000 0.04614 0.04711 1.11884 D29 -3.12164 -0.00194 0.00000 0.02896 0.02940 -3.09224 D30 -0.64166 0.00071 0.00000 0.04218 0.04227 -0.59939 D31 0.75204 0.00879 0.00000 0.02553 0.02546 0.77749 D32 -2.03907 0.00463 0.00000 -0.01414 -0.01424 -2.05331 D33 -0.68426 0.00050 0.00000 0.01716 0.01680 -0.66746 D34 2.80782 -0.00366 0.00000 -0.02251 -0.02290 2.78492 D35 3.04376 0.00509 0.00000 -0.01617 -0.01627 3.02749 D36 0.25266 0.00093 0.00000 -0.05583 -0.05597 0.19669 D37 -0.67809 -0.00666 0.00000 -0.07813 -0.07847 -0.75656 D38 0.61569 -0.00359 0.00000 -0.02315 -0.02380 0.59189 D39 -3.06794 -0.00148 0.00000 -0.04287 -0.04338 -3.11132 D40 2.11585 -0.00307 0.00000 -0.04117 -0.04125 2.07460 D41 -2.87356 0.00000 0.00000 0.01381 0.01342 -2.86014 D42 -0.27400 0.00211 0.00000 -0.00591 -0.00616 -0.28016 Item Value Threshold Converged? Maximum Force 0.013433 0.000450 NO RMS Force 0.003733 0.000300 NO Maximum Displacement 0.245821 0.001800 NO RMS Displacement 0.064908 0.001200 NO Predicted change in Energy=-3.400681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545980 0.242676 -0.003465 2 6 0 0.974650 -0.993617 -0.272686 3 6 0 -0.096175 -1.084955 -1.149068 4 6 0 0.084665 1.146912 1.109623 5 6 0 -1.021382 0.976237 0.281673 6 6 0 -1.517404 -0.293516 0.030909 7 1 0 2.350494 0.307347 0.707958 8 1 0 1.175522 -1.818138 0.389514 9 1 0 -1.302072 1.778618 -0.378280 10 1 0 -1.460222 -1.024659 0.814819 11 1 0 -2.354506 -0.440522 -0.629179 12 1 0 1.609286 0.974101 -0.788007 13 1 0 -0.553090 -2.039659 -1.339329 14 1 0 -0.147991 -0.390243 -1.966064 15 1 0 0.193545 0.533069 1.984371 16 1 0 0.518701 2.126349 1.207211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388279 0.000000 3 C 2.402433 1.386743 0.000000 4 C 2.047450 2.699022 3.180507 0.000000 5 C 2.685287 2.858633 2.674236 1.392110 0.000000 6 C 3.110146 2.606271 2.009630 2.409374 1.386071 7 H 1.075894 2.132397 3.372424 2.449528 3.463911 8 H 2.130405 1.076426 2.126501 3.240378 3.556198 9 H 3.257454 3.588858 3.201304 2.129776 1.076170 10 H 3.363478 2.666878 2.391885 2.681289 2.116698 11 H 4.008999 3.393565 2.405335 3.390123 2.148040 12 H 1.074475 2.130782 2.697902 2.440356 2.839830 13 H 3.376341 2.136802 1.075375 4.069193 3.455803 14 H 2.668693 2.119414 1.073681 3.446278 2.771715 15 H 2.421756 2.834644 3.538416 1.074170 2.138136 16 H 2.463587 3.483127 4.030210 1.075735 2.133362 6 7 8 9 10 6 C 0.000000 7 H 3.972414 0.000000 8 H 3.115272 2.449419 0.000000 9 H 2.123098 4.084824 4.434482 0.000000 10 H 1.073477 4.038220 2.785254 3.050715 0.000000 11 H 1.076135 4.948158 3.923858 2.468836 1.796132 12 H 3.471840 1.797738 3.061258 3.048135 3.998246 13 H 2.420015 4.258007 2.454805 4.007971 2.548228 14 H 2.423335 3.725514 3.056030 2.925221 3.139705 15 H 2.725180 2.516468 3.005998 3.061108 2.555253 16 H 3.374190 2.629351 4.081545 2.439244 3.741519 11 12 13 14 15 11 H 0.000000 12 H 4.211654 0.000000 13 H 2.511305 3.750010 0.000000 14 H 2.580407 2.517395 1.810380 0.000000 15 H 3.777710 3.144028 4.268885 4.071252 0.000000 16 H 4.268076 2.549107 4.998922 4.104557 1.802288 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 -0.588004 -1.434675 -0.235006 2 6 0 -1.331167 -0.391877 0.301277 3 6 0 -1.295172 0.860590 -0.292933 4 6 0 1.324630 -0.866875 0.224873 5 6 0 1.344086 0.429623 -0.281768 6 6 0 0.548621 1.413328 0.284582 7 1 0 -0.592206 -2.391643 0.256667 8 1 0 -1.705013 -0.478986 1.306933 9 1 0 1.742297 0.593519 -1.268027 10 1 0 0.372016 1.376359 1.342787 11 1 0 0.534229 2.412194 -0.115575 12 1 0 -0.470798 -1.502252 -1.300929 13 1 0 -1.852778 1.673713 0.136412 14 1 0 -1.163590 0.917287 -1.357012 15 1 0 1.251433 -1.022105 1.285244 16 1 0 1.866438 -1.638773 -0.292645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012551 4.0374144 2.4862170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9579546998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617534286 A.U. after 14 cycles Convg = 0.3923D-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 0.002285616 -0.004022705 0.004432807 2 6 0.011579360 0.000545566 -0.004914337 3 6 -0.003303377 0.000068788 0.007359961 4 6 -0.003026478 0.000517867 -0.007299668 5 6 -0.000099571 0.006375146 0.004834071 6 6 -0.003079665 -0.004684592 -0.004064353 7 1 0.001047710 -0.001338995 -0.000830092 8 1 -0.001750539 0.001718592 0.001029514 9 1 0.002648260 -0.001118006 -0.001546987 10 1 -0.000204516 -0.001318815 -0.000071910 11 1 -0.002014047 0.004196629 0.002082687 12 1 -0.003284681 0.000879194 0.000904239 13 1 0.002065000 -0.000675806 -0.001477916 14 1 -0.002091248 -0.000103777 -0.000212582 15 1 0.001161396 -0.001870606 -0.001794422 16 1 -0.001933219 0.000831518 0.001568989 ------------------------------------------------------------------- Cartesian Forces: Max 0.011579360 RMS 0.003313900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006590537 RMS 0.002098343 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 30 31 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 0 0 0 0 Eigenvalues --- -0.11283 0.00479 0.01019 0.01400 0.02031 Eigenvalues --- 0.02280 0.02328 0.02467 0.03070 0.03433 Eigenvalues --- 0.03748 0.04551 0.04916 0.05760 0.06788 Eigenvalues --- 0.08108 0.09204 0.10095 0.10790 0.11845 Eigenvalues --- 0.12075 0.12477 0.14899 0.15244 0.15320 Eigenvalues --- 0.16226 0.17816 0.29253 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37235 0.37237 0.37241 Eigenvalues --- 0.37251 0.37280 0.37312 0.41823 0.42948 Eigenvalues --- 0.46647 0.489911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D36 D32 D39 D35 1 0.24074 -0.23273 -0.22049 -0.21155 -0.20562 A16 D31 D42 A10 R2 1 -0.19430 -0.19337 -0.18780 0.18717 -0.18681 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.6690 Tangent TS vect // Eig F Eigenval 1 R1 0.03607 -0.03768 -0.00427 0.04916 2 R2 -0.64773 -0.40110 -0.00024 0.00479 3 R3 -0.00004 -0.00409 -0.00353 0.01019 4 R4 -0.00003 0.00308 -0.00082 0.01400 5 R5 -0.03436 0.02499 -0.00073 0.02031 6 R6 -0.00004 0.00162 -0.00145 0.02280 7 R7 0.65334 0.45764 0.00007 0.02328 8 R8 -0.00004 -0.00186 0.00138 0.02467 9 R9 -0.00003 -0.00578 0.00065 0.03070 10 R10 -0.03069 -0.00362 0.00066 0.03433 11 R11 -0.00003 0.00168 0.00046 0.03748 12 R12 -0.00004 -0.00484 -0.00197 0.04551 13 R13 0.03493 0.01368 0.00077 -0.11283 14 R14 -0.00004 0.00203 -0.00002 0.05760 15 R15 -0.00002 -0.00076 0.00273 0.06788 16 R16 -0.00004 0.00149 0.00104 0.08108 17 A1 0.07509 0.02915 0.00078 0.09204 18 A2 0.00023 0.01003 0.00000 0.10095 19 A3 -0.01597 -0.03125 0.00188 0.10790 20 A4 -0.01696 0.06804 -0.00170 0.11845 21 A5 0.00938 0.00352 -0.00240 0.12075 22 A6 -0.01614 -0.04100 -0.00051 0.12477 23 A7 -0.00383 0.03945 -0.00340 0.14899 24 A8 0.01362 0.01609 -0.00348 0.15244 25 A9 -0.01858 -0.06032 -0.00213 0.15320 26 A10 -0.07117 -0.07245 0.01157 0.16226 27 A11 -0.00056 -0.10519 -0.00078 0.17816 28 A12 0.01268 0.06182 0.00258 0.29253 29 A13 0.01537 -0.23703 -0.00002 0.37230 30 A14 -0.00793 0.08138 -0.00008 0.37230 31 A15 0.01737 0.14434 0.00009 0.37231 32 A16 -0.06882 -0.03726 -0.00002 0.37232 33 A17 -0.00945 -0.01675 -0.00023 0.37235 34 A18 0.01459 0.03289 -0.00045 0.37237 35 A19 0.01761 0.02696 -0.00038 0.37241 36 A20 -0.00666 -0.02888 0.00063 0.37251 37 A21 0.01812 0.01151 0.00073 0.37280 38 A22 -0.00489 0.01146 -0.00114 0.37312 39 A23 -0.01914 0.02174 -0.00325 0.41823 40 A24 0.01494 -0.04710 -0.00534 0.42948 41 A25 0.07252 0.07114 -0.01004 0.46647 42 A26 0.00791 0.05912 -0.00355 0.48991 43 A27 -0.01821 -0.21213 0.000001000.00000 44 A28 -0.01330 0.05696 0.000001000.00000 45 A29 -0.00066 -0.00094 0.000001000.00000 46 A30 -0.01731 0.01576 0.000001000.00000 47 D1 0.06804 0.06184 0.000001000.00000 48 D2 0.10477 0.09037 0.000001000.00000 49 D3 0.06002 0.14543 0.000001000.00000 50 D4 0.09675 0.17396 0.000001000.00000 51 D5 -0.00527 0.01490 0.000001000.00000 52 D6 0.03146 0.04343 0.000001000.00000 53 D7 -0.00224 -0.01623 0.000001000.00000 54 D8 0.03772 -0.02741 0.000001000.00000 55 D9 0.08656 0.13348 0.000001000.00000 56 D10 -0.08772 -0.02607 0.000001000.00000 57 D11 -0.04777 -0.03725 0.000001000.00000 58 D12 0.00107 0.12364 0.000001000.00000 59 D13 -0.03895 -0.06078 0.000001000.00000 60 D14 0.00101 -0.07196 0.000001000.00000 61 D15 0.04985 0.08892 0.000001000.00000 62 D16 0.06079 0.02213 0.000001000.00000 63 D17 0.05523 0.28490 0.000001000.00000 64 D18 -0.01011 0.03514 0.000001000.00000 65 D19 0.02952 0.00639 0.000001000.00000 66 D20 0.02397 0.26916 0.000001000.00000 67 D21 -0.04138 0.01940 0.000001000.00000 68 D22 0.00150 0.03402 0.000001000.00000 69 D23 0.03947 0.08330 0.000001000.00000 70 D24 0.08601 0.13164 0.000001000.00000 71 D25 -0.08711 -0.11196 0.000001000.00000 72 D26 -0.04914 -0.06268 0.000001000.00000 73 D27 -0.00260 -0.01434 0.000001000.00000 74 D28 -0.03900 -0.00503 0.000001000.00000 75 D29 -0.00103 0.04425 0.000001000.00000 76 D30 0.04551 0.09259 0.000001000.00000 77 D31 -0.06001 -0.07519 0.000001000.00000 78 D32 -0.02975 -0.01658 0.000001000.00000 79 D33 0.01129 -0.00774 0.000001000.00000 80 D34 0.04155 0.05087 0.000001000.00000 81 D35 -0.05188 -0.03021 0.000001000.00000 82 D36 -0.02162 0.02840 0.000001000.00000 83 D37 -0.06499 0.00699 0.000001000.00000 84 D38 0.00490 0.09389 0.000001000.00000 85 D39 -0.06224 0.24075 0.000001000.00000 86 D40 -0.10119 -0.03948 0.000001000.00000 87 D41 -0.03130 0.04742 0.000001000.00000 88 D42 -0.09843 0.19428 0.000001000.00000 RFO step: Lambda0=4.953157476D-02 Lambda=-2.86917460D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.034 Iteration 1 RMS(Cart)= 0.04790444 RMS(Int)= 0.00208444 Iteration 2 RMS(Cart)= 0.00165147 RMS(Int)= 0.00103765 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00103764 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62347 -0.00648 0.00000 -0.01861 -0.01832 2.60515 R2 5.87732 0.00656 0.00000 -0.16100 -0.16208 5.71524 R3 2.03315 0.00015 0.00000 -0.00160 -0.00160 2.03154 R4 2.03046 -0.00026 0.00000 0.00103 0.00103 2.03150 R5 2.62056 0.00025 0.00000 0.01324 0.01363 2.63419 R6 2.03415 -0.00101 0.00000 0.00052 0.00052 2.03467 R7 6.01029 0.00023 0.00000 0.18203 0.18247 6.19276 R8 2.03216 -0.00002 0.00000 -0.00065 -0.00065 2.03152 R9 2.02896 0.00020 0.00000 -0.00218 -0.00218 2.02678 R10 2.63071 -0.00659 0.00000 -0.00503 -0.00459 2.62612 R11 2.02989 -0.00027 0.00000 0.00045 0.00045 2.03034 R12 2.03285 0.00012 0.00000 -0.00191 -0.00191 2.03093 R13 2.61929 0.00095 0.00000 0.00865 0.00885 2.62814 R14 2.03367 -0.00058 0.00000 0.00075 0.00075 2.03442 R15 2.02858 0.00083 0.00000 -0.00006 -0.00006 2.02852 R16 2.03360 -0.00028 0.00000 0.00063 0.00063 2.03423 A1 0.98035 0.00342 0.00000 0.00783 0.00831 0.98866 A2 2.08230 -0.00208 0.00000 0.00674 0.00601 2.08831 A3 2.08157 -0.00005 0.00000 -0.01279 -0.01290 2.06868 A4 2.40323 0.00195 0.00000 0.03124 0.03118 2.43442 A5 1.75530 -0.00403 0.00000 -0.00390 -0.00414 1.75116 A6 1.97996 0.00158 0.00000 -0.01559 -0.01571 1.96425 A7 2.09323 0.00252 0.00000 0.01574 0.01709 2.11032 A8 2.07833 -0.00190 0.00000 0.00611 0.00567 2.08400 A9 2.07422 -0.00125 0.00000 -0.02395 -0.02470 2.04952 A10 1.00163 0.00282 0.00000 -0.02385 -0.02490 0.97673 A11 2.09252 -0.00149 0.00000 -0.04470 -0.04972 2.04281 A12 2.06637 0.00081 0.00000 0.02372 0.02356 2.08993 A13 2.45403 0.00225 0.00000 -0.09522 -0.09712 2.35691 A14 1.66000 -0.00210 0.00000 0.03451 0.03524 1.69523 A15 2.00347 -0.00035 0.00000 0.05730 0.05902 2.06249 A16 0.98414 0.00313 0.00000 -0.01885 -0.01832 0.96582 A17 1.75491 -0.00275 0.00000 -0.01110 -0.01072 1.74419 A18 2.38369 0.00149 0.00000 0.01628 0.01565 2.39934 A19 2.08840 0.00070 0.00000 0.01101 0.01069 2.09909 A20 2.07847 -0.00238 0.00000 -0.00887 -0.00866 2.06981 A21 1.98835 0.00097 0.00000 0.00505 0.00501 1.99337 A22 2.09930 0.00269 0.00000 0.00478 0.00437 2.10366 A23 2.07207 -0.00219 0.00000 0.00815 0.00803 2.08009 A24 2.07001 -0.00088 0.00000 -0.01841 -0.01811 2.05190 A25 1.03745 0.00101 0.00000 0.03349 0.03303 1.07048 A26 1.64389 -0.00103 0.00000 0.02475 0.02360 1.66749 A27 2.47020 0.00230 0.00000 -0.08350 -0.08392 2.38627 A28 2.06322 0.00153 0.00000 0.02144 0.02029 2.08350 A29 2.11121 -0.00220 0.00000 -0.00299 -0.00016 2.11104 A30 1.97830 -0.00018 0.00000 0.00558 0.00329 1.98159 D1 0.82753 -0.00414 0.00000 0.01919 0.01920 0.84673 D2 -2.02043 -0.00152 0.00000 0.03131 0.03084 -1.98959 D3 3.09906 -0.00036 0.00000 0.05577 0.05609 -3.12803 D4 0.25110 0.00227 0.00000 0.06789 0.06774 0.31883 D5 -0.62056 -0.00089 0.00000 0.00994 0.01008 -0.61047 D6 2.81467 0.00173 0.00000 0.02206 0.02172 2.83639 D7 -3.11670 0.00088 0.00000 -0.01167 -0.01071 -3.12741 D8 1.06370 -0.00134 0.00000 -0.01251 -0.01234 1.05136 D9 -1.32682 -0.00231 0.00000 0.04933 0.04826 -1.27856 D10 1.45619 0.00170 0.00000 -0.01391 -0.01312 1.44307 D11 -0.64660 -0.00052 0.00000 -0.01475 -0.01475 -0.66135 D12 -3.03712 -0.00150 0.00000 0.04708 0.04585 -2.99127 D13 -1.05256 0.00297 0.00000 -0.02577 -0.02478 -1.07734 D14 3.12784 0.00075 0.00000 -0.02661 -0.02641 3.10143 D15 0.73732 -0.00023 0.00000 0.03523 0.03419 0.77151 D16 -0.78360 0.00398 0.00000 0.00589 0.00588 -0.77773 D17 -3.11647 0.00025 0.00000 0.10966 0.10693 -3.00954 D18 0.55960 0.00243 0.00000 0.01818 0.01835 0.57796 D19 2.06505 0.00125 0.00000 -0.00120 -0.00063 2.06441 D20 -0.26782 -0.00247 0.00000 0.10257 0.10042 -0.16740 D21 -2.87493 -0.00030 0.00000 0.01109 0.01184 -2.86309 D22 -3.05887 -0.00110 0.00000 0.00847 0.00716 -3.05172 D23 -0.98677 0.00107 0.00000 0.03194 0.03066 -0.95611 D24 1.50608 0.00030 0.00000 0.04881 0.04750 1.55358 D25 -1.33428 -0.00138 0.00000 -0.04823 -0.04639 -1.38067 D26 0.73782 0.00079 0.00000 -0.02476 -0.02288 0.71494 D27 -3.05251 0.00002 0.00000 -0.00789 -0.00604 -3.05855 D28 1.11884 -0.00277 0.00000 -0.00316 -0.00370 1.11514 D29 -3.09224 -0.00060 0.00000 0.02031 0.01980 -3.07244 D30 -0.59939 -0.00136 0.00000 0.03718 0.03664 -0.56275 D31 0.77749 -0.00202 0.00000 -0.03530 -0.03510 0.74239 D32 -2.05331 -0.00049 0.00000 -0.01224 -0.01176 -2.06507 D33 -0.66746 0.00020 0.00000 0.00047 0.00045 -0.66701 D34 2.78492 0.00173 0.00000 0.02353 0.02379 2.80871 D35 3.02749 0.00131 0.00000 -0.01531 -0.01520 3.01229 D36 0.19669 0.00284 0.00000 0.00775 0.00815 0.20483 D37 -0.75656 0.00311 0.00000 0.00016 0.00093 -0.75563 D38 0.59189 0.00129 0.00000 0.04084 0.04078 0.63266 D39 -3.11132 -0.00041 0.00000 0.09015 0.09085 -3.02048 D40 2.07460 0.00135 0.00000 -0.01821 -0.01754 2.05707 D41 -2.86014 -0.00046 0.00000 0.02246 0.02231 -2.83782 D42 -0.28016 -0.00216 0.00000 0.07177 0.07238 -0.20778 Item Value Threshold Converged? Maximum Force 0.006591 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.214315 0.001800 NO RMS Displacement 0.048028 0.001200 NO Predicted change in Energy= 5.383530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513016 0.233219 -0.001695 2 6 0 0.954310 -0.993900 -0.288967 3 6 0 -0.106098 -1.105403 -1.186858 4 6 0 0.085559 1.183823 1.150207 5 6 0 -1.009411 0.996472 0.315244 6 6 0 -1.466528 -0.284840 0.026318 7 1 0 2.338393 0.294302 0.684412 8 1 0 1.133283 -1.824176 0.372766 9 1 0 -1.308713 1.792774 -0.344543 10 1 0 -1.433238 -1.040102 0.788394 11 1 0 -2.241095 -0.444819 -0.703911 12 1 0 1.574007 0.965832 -0.786061 13 1 0 -0.575748 -2.068717 -1.271418 14 1 0 -0.167625 -0.436896 -2.023296 15 1 0 0.222619 0.557526 2.012369 16 1 0 0.487269 2.174906 1.257039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378585 0.000000 3 C 2.412064 1.393954 0.000000 4 C 2.065953 2.751077 3.277066 0.000000 5 C 2.654363 2.860568 2.736816 1.389684 0.000000 6 C 3.024376 2.542170 1.998972 2.414346 1.390754 7 H 1.075045 2.126644 3.381770 2.466470 3.440512 8 H 2.125392 1.076699 2.117813 3.278749 3.542669 9 H 3.242208 3.590253 3.248878 2.132860 1.076568 10 H 3.305450 2.619776 2.380585 2.717258 2.133339 11 H 3.878943 3.268683 2.286443 3.391688 2.152451 12 H 1.075022 2.114634 2.696926 2.451964 2.808533 13 H 3.357684 2.112231 1.075033 4.108601 3.478641 14 H 2.713020 2.139367 1.072527 3.572387 2.869132 15 H 2.413867 2.870269 3.620559 1.074410 2.142616 16 H 2.531149 3.556626 4.133418 1.074724 2.125026 6 7 8 9 10 6 C 0.000000 7 H 3.904602 0.000000 8 H 3.041150 2.457105 0.000000 9 H 2.116347 4.074991 4.422692 0.000000 10 H 1.073446 4.002080 2.715612 3.053562 0.000000 11 H 1.076468 4.842051 3.801090 2.450573 1.798324 12 H 3.386590 1.788164 3.053075 3.031311 3.942867 13 H 2.379038 4.230998 2.384099 4.038248 2.456860 14 H 2.431294 3.761178 3.059088 3.015248 3.141852 15 H 2.739926 2.511823 3.031520 3.070155 2.606222 16 H 3.373774 2.700229 4.146316 2.436523 3.774156 11 12 13 14 15 11 H 0.000000 12 H 4.068377 0.000000 13 H 2.394262 3.750401 0.000000 14 H 2.457666 2.555715 1.842478 0.000000 15 H 3.801679 3.134354 4.279930 4.174657 0.000000 16 H 4.260547 2.610960 5.052864 4.243936 1.804572 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 -0.126999 -1.509515 -0.238693 2 6 0 -1.154085 -0.759735 0.293682 3 6 0 -1.538973 0.445369 -0.291719 4 6 0 1.576557 -0.433685 0.218086 5 6 0 1.174175 0.803845 -0.269591 6 6 0 0.082345 1.461486 0.286837 7 1 0 0.144836 -2.442076 0.221912 8 1 0 -1.474360 -0.944510 1.304901 9 1 0 1.492977 1.110105 -1.251206 10 1 0 -0.091399 1.392251 1.343864 11 1 0 -0.303703 2.364476 -0.154026 12 1 0 -0.003160 -1.525681 -1.306436 13 1 0 -2.258609 1.039937 0.241486 14 1 0 -1.470938 0.565951 -1.355272 15 1 0 1.541430 -0.637810 1.272343 16 1 0 2.344809 -0.969227 -0.309184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6903731 3.9582225 2.4769471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8949237104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612223630 A.U. after 14 cycles Convg = 0.7583D-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 0.014607535 0.002876837 -0.000984751 2 6 0.009030909 -0.003613808 -0.006980194 3 6 0.002030297 0.004078166 0.025950503 4 6 -0.007170982 -0.004164015 -0.008024067 5 6 -0.001787123 0.000006035 0.000141055 6 6 -0.008151703 -0.005870629 -0.011121779 7 1 0.000320448 -0.001791255 0.001316975 8 1 -0.000743066 0.002164626 0.001549161 9 1 0.004078445 -0.000099210 -0.000622829 10 1 -0.000187107 0.000055260 0.000574129 11 1 -0.009065203 0.007078560 0.008291936 12 1 -0.003762075 0.001796806 0.001257940 13 1 0.001677220 0.000133105 -0.009341830 14 1 -0.002336647 -0.001594650 -0.000836068 15 1 0.000186810 -0.001291243 -0.001807557 16 1 0.001272240 0.000235414 0.000637376 ------------------------------------------------------------------- Cartesian Forces: Max 0.025950503 RMS 0.006084572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018284756 RMS 0.003582754 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 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 0 0 0 0 0 Eigenvalues --- -0.10471 0.00158 0.01011 0.01295 0.02035 Eigenvalues --- 0.02218 0.02286 0.02530 0.02946 0.03496 Eigenvalues --- 0.03542 0.04137 0.05041 0.06058 0.06981 Eigenvalues --- 0.08784 0.09153 0.10229 0.10936 0.11804 Eigenvalues --- 0.12174 0.12380 0.14751 0.15211 0.15269 Eigenvalues --- 0.16045 0.18095 0.29180 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37235 0.37237 0.37241 Eigenvalues --- 0.37250 0.37281 0.37317 0.41938 0.42900 Eigenvalues --- 0.46588 0.491331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A25 D36 D42 D32 1 0.24560 -0.23549 0.23360 0.21926 0.21731 A10 D35 D31 A16 A1 1 -0.20333 0.20102 0.18473 0.18418 0.17810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03825 0.13069 0.00146 -0.10471 2 R2 -0.63858 0.12005 0.00055 0.00158 3 R3 -0.00013 -0.00054 -0.00322 0.01011 4 R4 -0.00013 0.00607 0.00044 0.01295 5 R5 -0.03428 -0.11553 -0.00062 0.02035 6 R6 -0.00017 0.00243 -0.00011 0.02218 7 R7 0.66374 -0.00446 0.00067 0.02286 8 R8 -0.00013 -0.00204 0.00029 0.02530 9 R9 -0.00006 -0.00255 0.00355 0.02946 10 R10 -0.02970 0.13177 -0.00150 0.03496 11 R11 -0.00011 0.00751 -0.00750 0.03542 12 R12 -0.00012 0.00023 -0.00739 0.04137 13 R13 0.03504 -0.10892 -0.01230 0.05041 14 R14 -0.00016 0.00064 0.00409 0.06058 15 R15 -0.00009 -0.00608 0.01176 0.06981 16 R16 -0.00016 -0.00157 0.00919 0.08784 17 A1 0.07896 0.17810 0.00539 0.09153 18 A2 -0.00520 -0.11714 0.00008 0.10229 19 A3 -0.01542 -0.00076 0.00484 0.10936 20 A4 -0.01793 -0.09963 -0.00522 0.11804 21 A5 0.00879 0.14134 -0.00559 0.12174 22 A6 -0.01464 -0.02547 0.00092 0.12380 23 A7 -0.00401 0.01312 -0.00012 0.14751 24 A8 0.01445 -0.00463 -0.00274 0.15211 25 A9 -0.01779 -0.01158 0.00507 0.15269 26 A10 -0.07008 -0.20333 -0.00833 0.16045 27 A11 -0.00687 0.07715 0.01382 0.18095 28 A12 0.01300 0.04588 0.00010 0.29180 29 A13 0.01347 0.01848 -0.00002 0.37230 30 A14 -0.00710 -0.03508 -0.00016 0.37231 31 A15 0.01759 -0.00765 -0.00035 0.37232 32 A16 -0.06595 0.18418 0.00080 0.37233 33 A17 -0.00848 0.10108 0.00023 0.37235 34 A18 0.01176 -0.04734 -0.00026 0.37237 35 A19 0.01706 -0.00793 -0.00075 0.37241 36 A20 -0.00752 -0.11258 0.00022 0.37250 37 A21 0.01848 -0.01996 0.00027 0.37281 38 A22 -0.00742 0.00606 -0.00201 0.37317 39 A23 -0.01833 0.00848 -0.00375 0.41938 40 A24 0.01793 -0.02283 -0.00208 0.42900 41 A25 0.07437 -0.23549 -0.00794 0.46588 42 A26 0.00734 0.00356 -0.01034 0.49133 43 A27 -0.02057 -0.05473 0.000001000.00000 44 A28 -0.01388 0.07248 0.000001000.00000 45 A29 0.00369 0.05947 0.000001000.00000 46 A30 -0.01805 0.02488 0.000001000.00000 47 D1 0.07248 0.15636 0.000001000.00000 48 D2 0.10328 0.17010 0.000001000.00000 49 D3 0.06624 0.10993 0.000001000.00000 50 D4 0.09704 0.12366 0.000001000.00000 51 D5 0.00032 -0.14569 0.000001000.00000 52 D6 0.03113 -0.13196 0.000001000.00000 53 D7 0.00097 0.14717 0.000001000.00000 54 D8 0.03694 0.01569 0.000001000.00000 55 D9 0.08243 0.02653 0.000001000.00000 56 D10 -0.08544 0.09331 0.000001000.00000 57 D11 -0.04947 -0.03817 0.000001000.00000 58 D12 -0.00398 -0.02732 0.000001000.00000 59 D13 -0.03408 0.03048 0.000001000.00000 60 D14 0.00189 -0.10100 0.000001000.00000 61 D15 0.04739 -0.09016 0.000001000.00000 62 D16 0.05544 0.12993 0.000001000.00000 63 D17 0.04446 0.16759 0.000001000.00000 64 D18 -0.01651 -0.10597 0.000001000.00000 65 D19 0.03063 0.11753 0.000001000.00000 66 D20 0.01965 0.15518 0.000001000.00000 67 D21 -0.04133 -0.11837 0.000001000.00000 68 D22 -0.00233 0.12989 0.000001000.00000 69 D23 0.03765 0.01316 0.000001000.00000 70 D24 0.08383 0.09307 0.000001000.00000 71 D25 -0.08638 0.04632 0.000001000.00000 72 D26 -0.04640 -0.07041 0.000001000.00000 73 D27 -0.00023 0.00950 0.000001000.00000 74 D28 -0.04193 -0.00544 0.000001000.00000 75 D29 -0.00195 -0.12218 0.000001000.00000 76 D30 0.04423 -0.04227 0.000001000.00000 77 D31 -0.05293 0.18473 0.000001000.00000 78 D32 -0.02970 0.21731 0.000001000.00000 79 D33 0.01897 -0.09323 0.000001000.00000 80 D34 0.04220 -0.06065 0.000001000.00000 81 D35 -0.04383 0.20102 0.000001000.00000 82 D36 -0.02059 0.23360 0.000001000.00000 83 D37 -0.07073 0.09150 0.000001000.00000 84 D38 -0.00178 -0.11017 0.000001000.00000 85 D39 -0.06976 0.24560 0.000001000.00000 86 D40 -0.10026 0.06516 0.000001000.00000 87 D41 -0.03131 -0.13652 0.000001000.00000 88 D42 -0.09929 0.21926 0.000001000.00000 RFO step: Lambda0=2.022992242D-05 Lambda=-1.13093517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.05341630 RMS(Int)= 0.00169502 Iteration 2 RMS(Cart)= 0.00132247 RMS(Int)= 0.00085138 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00085137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60515 -0.00299 0.00000 0.01269 0.01268 2.61783 R2 5.71524 0.01828 0.00000 0.19691 0.19609 5.91134 R3 2.03154 0.00098 0.00000 0.00195 0.00195 2.03349 R4 2.03150 0.00009 0.00000 -0.00171 -0.00171 2.02979 R5 2.63419 -0.00494 0.00000 -0.00860 -0.00799 2.62620 R6 2.03467 -0.00084 0.00000 -0.00211 -0.00211 2.03255 R7 6.19276 -0.00626 0.00000 -0.15894 -0.15866 6.03409 R8 2.03152 -0.00012 0.00000 0.00122 0.00122 2.03273 R9 2.02678 -0.00021 0.00000 0.00274 0.00274 2.02952 R10 2.62612 -0.00438 0.00000 0.00113 0.00175 2.62787 R11 2.03034 -0.00067 0.00000 -0.00108 -0.00108 2.02926 R12 2.03093 0.00076 0.00000 0.00241 0.00241 2.03335 R13 2.62814 -0.00406 0.00000 -0.00185 -0.00188 2.62627 R14 2.03442 -0.00083 0.00000 -0.00169 -0.00169 2.03272 R15 2.02852 0.00036 0.00000 0.00186 0.00186 2.03037 R16 2.03423 -0.00015 0.00000 -0.00084 -0.00084 2.03339 A1 0.98866 0.00710 0.00000 0.01703 0.01707 1.00573 A2 2.08831 -0.00555 0.00000 -0.01502 -0.01504 2.07327 A3 2.06868 0.00156 0.00000 0.00846 0.00862 2.07730 A4 2.43442 0.00038 0.00000 0.00409 0.00413 2.43854 A5 1.75116 -0.00484 0.00000 -0.03290 -0.03296 1.71820 A6 1.96425 0.00307 0.00000 0.01821 0.01806 1.98231 A7 2.11032 0.00067 0.00000 -0.00500 -0.00410 2.10622 A8 2.08400 -0.00188 0.00000 -0.01610 -0.01649 2.06751 A9 2.04952 0.00067 0.00000 0.01535 0.01474 2.06426 A10 0.97673 0.00236 0.00000 0.01991 0.02006 0.99679 A11 2.04281 0.00256 0.00000 0.03694 0.03345 2.07625 A12 2.08993 -0.00080 0.00000 -0.01173 -0.01191 2.07801 A13 2.35691 0.00638 0.00000 0.08155 0.08032 2.43723 A14 1.69523 -0.00235 0.00000 -0.01311 -0.01298 1.68226 A15 2.06249 -0.00384 0.00000 -0.05695 -0.05631 2.00618 A16 0.96582 0.00753 0.00000 0.03716 0.03768 1.00350 A17 1.74419 -0.00275 0.00000 -0.02572 -0.02600 1.71820 A18 2.39934 -0.00117 0.00000 0.02210 0.02216 2.42150 A19 2.09909 0.00085 0.00000 -0.00540 -0.00524 2.09386 A20 2.06981 -0.00456 0.00000 -0.00402 -0.00504 2.06477 A21 1.99337 0.00224 0.00000 -0.00370 -0.00350 1.98986 A22 2.10366 0.00287 0.00000 0.00932 0.00933 2.11299 A23 2.08009 -0.00355 0.00000 -0.01755 -0.01757 2.06252 A24 2.05190 0.00083 0.00000 0.00997 0.00994 2.06185 A25 1.07048 -0.00270 0.00000 -0.04607 -0.04546 1.02502 A26 1.66749 -0.00100 0.00000 0.00043 -0.00057 1.66692 A27 2.38627 0.00825 0.00000 0.07104 0.06908 2.45536 A28 2.08350 -0.00035 0.00000 -0.00278 -0.00359 2.07992 A29 2.11104 -0.00012 0.00000 -0.01552 -0.01194 2.09910 A30 1.98159 -0.00198 0.00000 -0.00130 -0.00422 1.97737 D1 0.84673 -0.00408 0.00000 -0.04885 -0.04844 0.79829 D2 -1.98959 -0.00214 0.00000 -0.02975 -0.02990 -2.01948 D3 -3.12803 -0.00034 0.00000 -0.03541 -0.03519 3.11996 D4 0.31883 0.00160 0.00000 -0.01631 -0.01665 0.30218 D5 -0.61047 -0.00083 0.00000 -0.00892 -0.00856 -0.61903 D6 2.83639 0.00111 0.00000 0.01018 0.00999 2.84638 D7 -3.12741 -0.00048 0.00000 -0.00916 -0.00814 -3.13555 D8 1.05136 -0.00122 0.00000 -0.01537 -0.01475 1.03660 D9 -1.27856 -0.00541 0.00000 -0.09472 -0.09579 -1.37435 D10 1.44307 0.00096 0.00000 -0.00136 -0.00050 1.44257 D11 -0.66135 0.00022 0.00000 -0.00757 -0.00711 -0.66847 D12 -2.99127 -0.00396 0.00000 -0.08691 -0.08815 -3.07942 D13 -1.07734 0.00356 0.00000 0.02001 0.02074 -1.05659 D14 3.10143 0.00281 0.00000 0.01379 0.01413 3.11555 D15 0.77151 -0.00137 0.00000 -0.06555 -0.06692 0.70460 D16 -0.77773 0.00384 0.00000 0.01206 0.01210 -0.76562 D17 -3.00954 -0.00301 0.00000 -0.07232 -0.07369 -3.08323 D18 0.57796 0.00291 0.00000 0.01770 0.01788 0.59584 D19 2.06441 0.00151 0.00000 -0.01192 -0.01167 2.05274 D20 -0.16740 -0.00534 0.00000 -0.09629 -0.09746 -0.26486 D21 -2.86309 0.00057 0.00000 -0.00628 -0.00589 -2.86898 D22 -3.05172 -0.00193 0.00000 -0.03969 -0.04000 -3.09172 D23 -0.95611 -0.00046 0.00000 -0.03576 -0.03634 -0.99246 D24 1.55358 -0.00306 0.00000 -0.05850 -0.05942 1.49416 D25 -1.38067 0.00052 0.00000 -0.01167 -0.01037 -1.39104 D26 0.71494 0.00199 0.00000 -0.00774 -0.00672 0.70822 D27 -3.05855 -0.00062 0.00000 -0.03049 -0.02980 -3.08835 D28 1.11514 -0.00200 0.00000 -0.02932 -0.02929 1.08584 D29 -3.07244 -0.00053 0.00000 -0.02539 -0.02564 -3.09808 D30 -0.56275 -0.00313 0.00000 -0.04814 -0.04872 -0.61147 D31 0.74239 0.00109 0.00000 0.01822 0.01784 0.76024 D32 -2.06507 0.00042 0.00000 0.01046 0.01027 -2.05480 D33 -0.66701 0.00032 0.00000 0.02390 0.02361 -0.64340 D34 2.80871 -0.00035 0.00000 0.01614 0.01604 2.82475 D35 3.01229 0.00267 0.00000 0.05189 0.05199 3.06428 D36 0.20483 0.00200 0.00000 0.04413 0.04441 0.24924 D37 -0.75563 0.00291 0.00000 0.00685 0.00714 -0.74850 D38 0.63266 -0.00001 0.00000 -0.02177 -0.02235 0.61031 D39 -3.02048 -0.00602 0.00000 -0.06566 -0.06524 -3.08571 D40 2.05707 0.00274 0.00000 0.00935 0.00959 2.06666 D41 -2.83782 -0.00018 0.00000 -0.01927 -0.01989 -2.85772 D42 -0.20778 -0.00619 0.00000 -0.06316 -0.06278 -0.27056 Item Value Threshold Converged? Maximum Force 0.018285 0.000450 NO RMS Force 0.003583 0.000300 NO Maximum Displacement 0.247895 0.001800 NO RMS Displacement 0.053549 0.001200 NO Predicted change in Energy=-6.518297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542281 0.251446 -0.000841 2 6 0 0.998503 -0.991823 -0.279469 3 6 0 -0.085542 -1.114814 -1.140315 4 6 0 0.092074 1.140747 1.112865 5 6 0 -1.021540 0.988557 0.294029 6 6 0 -1.542017 -0.270133 0.017920 7 1 0 2.368523 0.313632 0.685742 8 1 0 1.213355 -1.806692 0.388887 9 1 0 -1.287193 1.801559 -0.358294 10 1 0 -1.513957 -1.027105 0.779892 11 1 0 -2.372276 -0.377398 -0.658093 12 1 0 1.572152 0.993001 -0.777328 13 1 0 -0.520226 -2.086523 -1.294944 14 1 0 -0.167759 -0.443812 -1.974833 15 1 0 0.222003 0.501604 1.965943 16 1 0 0.501618 2.127753 1.238838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385297 0.000000 3 C 2.411405 1.389724 0.000000 4 C 2.033297 2.703343 3.193105 0.000000 5 C 2.683926 2.886413 2.712491 1.390609 0.000000 6 C 3.128144 2.657727 2.043603 2.420690 1.389760 7 H 1.076076 2.124336 3.376000 2.459425 3.478720 8 H 2.120381 1.075580 2.122330 3.235554 3.580108 9 H 3.246004 3.610208 3.249731 2.122112 1.075671 10 H 3.403649 2.726893 2.394840 2.718416 2.131063 11 H 4.018853 3.447176 2.450607 3.393240 2.144028 12 H 1.074117 2.125198 2.706029 2.405263 2.806255 13 H 3.375609 2.129811 1.075677 4.072804 3.497466 14 H 2.702640 2.129493 1.073976 3.480262 2.815734 15 H 2.382006 2.806271 3.515143 1.073837 2.139818 16 H 2.477965 3.504841 4.064402 1.076000 2.123780 6 7 8 9 10 6 C 0.000000 7 H 4.009874 0.000000 8 H 3.176587 2.432758 0.000000 9 H 2.120938 4.082671 4.453144 0.000000 10 H 1.074428 4.108538 2.863367 3.057487 0.000000 11 H 1.076025 4.975800 3.999474 2.452577 1.796283 12 H 3.453400 1.798979 3.054026 3.000869 4.003727 13 H 2.463116 4.246026 2.432878 4.072190 2.532748 14 H 2.426894 3.753013 3.058119 2.984631 3.121056 15 H 2.739003 2.506351 2.966162 3.060985 2.599466 16 H 3.378897 2.661257 4.087646 2.420140 3.771777 11 12 13 14 15 11 H 0.000000 12 H 4.177406 0.000000 13 H 2.599380 3.758915 0.000000 14 H 2.568679 2.554553 1.812452 0.000000 15 H 3.793217 3.096758 4.228793 4.071295 0.000000 16 H 4.258332 2.549242 5.022384 4.169975 1.803116 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 -0.669036 -1.392666 -0.244869 2 6 0 -1.370940 -0.321700 0.283724 3 6 0 -1.257872 0.945541 -0.275426 4 6 0 1.256982 -0.954097 0.237217 5 6 0 1.384951 0.334764 -0.268997 6 6 0 0.660640 1.391772 0.269093 7 1 0 -0.763419 -2.356447 0.224340 8 1 0 -1.754361 -0.404311 1.285241 9 1 0 1.802178 0.454759 -1.253167 10 1 0 0.462786 1.407193 1.325034 11 1 0 0.730438 2.373804 -0.165153 12 1 0 -0.520314 -1.444795 -1.307363 13 1 0 -1.772301 1.767834 0.189631 14 1 0 -1.123856 1.037259 -1.337053 15 1 0 1.127701 -1.105584 1.292425 16 1 0 1.782788 -1.751394 -0.258386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875021 3.9873036 2.4518570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2212618620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618647709 A.U. after 14 cycles Convg = 0.3646D-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 0.003439331 0.004533270 0.001656229 2 6 -0.001233392 -0.002859719 -0.004669534 3 6 0.002068623 0.001480219 0.007144402 4 6 0.001326381 -0.002532313 -0.003244628 5 6 -0.002765097 -0.002904897 -0.001149848 6 6 -0.000110911 -0.001094112 -0.000180493 7 1 0.000146723 0.000106173 -0.000061972 8 1 -0.000834040 0.000276164 0.000748348 9 1 0.001403574 -0.000424179 -0.001176085 10 1 0.000274685 0.000647602 0.000251477 11 1 -0.000984199 0.002955306 0.001101635 12 1 -0.000847314 0.000217175 -0.000093686 13 1 0.000401671 0.000290394 -0.001657630 14 1 -0.001190440 -0.000219863 0.000375725 15 1 -0.001441028 -0.000215338 -0.000057954 16 1 0.000345432 -0.000255881 0.001014015 ------------------------------------------------------------------- Cartesian Forces: Max 0.007144402 RMS 0.001971548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004110488 RMS 0.000968629 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 32 33 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 0 0 0 0 0 0 Eigenvalues --- -0.11609 -0.00319 0.00942 0.01699 0.02058 Eigenvalues --- 0.02212 0.02323 0.02710 0.03006 0.03402 Eigenvalues --- 0.03502 0.04086 0.04834 0.06089 0.07203 Eigenvalues --- 0.08636 0.08987 0.10071 0.10941 0.11902 Eigenvalues --- 0.12034 0.12468 0.14887 0.15243 0.15395 Eigenvalues --- 0.16365 0.19141 0.29314 0.37230 0.37231 Eigenvalues --- 0.37232 0.37232 0.37235 0.37237 0.37242 Eigenvalues --- 0.37251 0.37283 0.37322 0.41916 0.42932 Eigenvalues --- 0.47316 0.490261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 A25 D39 D35 D32 1 0.24847 -0.23285 0.22516 0.21320 0.21312 A10 D42 A16 A1 D31 1 -0.20122 0.19374 0.19371 0.18907 0.17785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03624 0.13158 0.00261 -0.11609 2 R2 -0.64863 0.13635 -0.00294 -0.00319 3 R3 -0.00004 0.00113 -0.00060 0.00942 4 R4 -0.00003 0.00614 -0.00100 0.01699 5 R5 -0.03437 -0.11629 -0.00055 0.02058 6 R6 -0.00004 0.00227 0.00023 0.02212 7 R7 0.65403 -0.00170 0.00020 0.02323 8 R8 -0.00004 -0.00182 -0.00149 0.02710 9 R9 -0.00003 -0.00304 0.00147 0.03006 10 R10 -0.03129 0.13386 -0.00179 0.03402 11 R11 -0.00003 0.00664 0.00038 0.03502 12 R12 -0.00004 0.00172 -0.00228 0.04086 13 R13 0.03571 -0.10746 0.00339 0.04834 14 R14 -0.00004 0.00012 0.00153 0.06089 15 R15 -0.00003 -0.00601 0.00130 0.07203 16 R16 -0.00004 -0.00115 0.00104 0.08636 17 A1 0.07543 0.18907 0.00166 0.08987 18 A2 -0.00244 -0.13496 -0.00064 0.10071 19 A3 -0.01510 0.00759 -0.00022 0.10941 20 A4 -0.01520 -0.08323 -0.00024 0.11902 21 A5 0.00765 0.12981 -0.00040 0.12034 22 A6 -0.01619 -0.02126 -0.00105 0.12468 23 A7 -0.00356 0.01525 0.00050 0.14887 24 A8 0.01472 -0.00890 -0.00037 0.15243 25 A9 -0.02072 -0.01237 0.00023 0.15395 26 A10 -0.07172 -0.20122 0.00043 0.16365 27 A11 -0.00118 0.08534 0.00121 0.19141 28 A12 0.01374 0.05194 0.00133 0.29314 29 A13 0.01352 0.01170 -0.00006 0.37230 30 A14 -0.00671 -0.02620 0.00002 0.37231 31 A15 0.01718 -0.00390 -0.00024 0.37232 32 A16 -0.06955 0.19371 0.00009 0.37232 33 A17 -0.00686 0.09255 -0.00005 0.37235 34 A18 0.01230 -0.03581 -0.00001 0.37237 35 A19 0.01620 -0.00619 -0.00019 0.37242 36 A20 -0.00341 -0.13138 -0.00006 0.37251 37 A21 0.01779 -0.01644 -0.00031 0.37283 38 A22 -0.00529 0.01314 0.00000 0.37322 39 A23 -0.02024 -0.00047 -0.00010 0.41916 40 A24 0.01601 -0.02169 -0.00089 0.42932 41 A25 0.07364 -0.23285 0.00393 0.47316 42 A26 0.00586 0.00312 -0.00331 0.49026 43 A27 -0.01614 -0.04606 0.000001000.00000 44 A28 -0.01386 0.07086 0.000001000.00000 45 A29 -0.00046 0.07425 0.000001000.00000 46 A30 -0.01671 0.02109 0.000001000.00000 47 D1 0.06494 0.14600 0.000001000.00000 48 D2 0.10197 0.16929 0.000001000.00000 49 D3 0.05971 0.12462 0.000001000.00000 50 D4 0.09674 0.14791 0.000001000.00000 51 D5 -0.00614 -0.14909 0.000001000.00000 52 D6 0.03089 -0.12580 0.000001000.00000 53 D7 -0.00156 0.14136 0.000001000.00000 54 D8 0.03737 -0.00004 0.000001000.00000 55 D9 0.08681 0.01731 0.000001000.00000 56 D10 -0.08826 0.11104 0.000001000.00000 57 D11 -0.04932 -0.03037 0.000001000.00000 58 D12 0.00012 -0.01302 0.000001000.00000 59 D13 -0.03838 0.03235 0.000001000.00000 60 D14 0.00055 -0.10905 0.000001000.00000 61 D15 0.04999 -0.09170 0.000001000.00000 62 D16 0.05895 0.12139 0.000001000.00000 63 D17 0.05342 0.17012 0.000001000.00000 64 D18 -0.01164 -0.09730 0.000001000.00000 65 D19 0.02840 0.09876 0.000001000.00000 66 D20 0.02287 0.14749 0.000001000.00000 67 D21 -0.04219 -0.11993 0.000001000.00000 68 D22 0.00089 0.11019 0.000001000.00000 69 D23 0.03875 0.00372 0.000001000.00000 70 D24 0.08673 0.09514 0.000001000.00000 71 D25 -0.08683 0.02104 0.000001000.00000 72 D26 -0.04897 -0.08543 0.000001000.00000 73 D27 -0.00099 0.00600 0.000001000.00000 74 D28 -0.03858 -0.02191 0.000001000.00000 75 D29 -0.00071 -0.12838 0.000001000.00000 76 D30 0.04727 -0.03696 0.000001000.00000 77 D31 -0.05725 0.17785 0.000001000.00000 78 D32 -0.02726 0.21312 0.000001000.00000 79 D33 0.01236 -0.08794 0.000001000.00000 80 D34 0.04235 -0.05266 0.000001000.00000 81 D35 -0.05177 0.21320 0.000001000.00000 82 D36 -0.02178 0.24847 0.000001000.00000 83 D37 -0.06351 0.09690 0.000001000.00000 84 D38 0.00642 -0.11476 0.000001000.00000 85 D39 -0.06102 0.22516 0.000001000.00000 86 D40 -0.10006 0.06548 0.000001000.00000 87 D41 -0.03013 -0.14618 0.000001000.00000 88 D42 -0.09757 0.19374 0.000001000.00000 RFO step: Lambda0=5.875494390D-05 Lambda=-5.16772480D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.08383094 RMS(Int)= 0.00385088 Iteration 2 RMS(Cart)= 0.00366467 RMS(Int)= 0.00132304 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00132294 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00132294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61783 0.00411 0.00000 0.02650 0.02800 2.64583 R2 5.91134 0.00155 0.00000 -0.01444 -0.01519 5.89614 R3 2.03349 0.00008 0.00000 -0.00099 -0.00099 2.03250 R4 2.02979 0.00019 0.00000 0.00219 0.00219 2.03198 R5 2.62620 -0.00234 0.00000 -0.00750 -0.00617 2.62003 R6 2.03255 0.00009 0.00000 0.00125 0.00125 2.03381 R7 6.03409 -0.00398 0.00000 -0.16482 -0.16660 5.86749 R8 2.03273 -0.00019 0.00000 0.00104 0.00104 2.03377 R9 2.02952 -0.00034 0.00000 -0.00092 -0.00092 2.02860 R10 2.62787 0.00092 0.00000 -0.00204 -0.00075 2.62712 R11 2.02926 -0.00009 0.00000 0.00103 0.00103 2.03029 R12 2.03335 0.00002 0.00000 -0.00082 -0.00082 2.03252 R13 2.62627 -0.00380 0.00000 -0.01829 -0.01675 2.60952 R14 2.03272 0.00005 0.00000 0.00045 0.00045 2.03317 R15 2.03037 -0.00027 0.00000 -0.00112 -0.00112 2.02926 R16 2.03339 -0.00023 0.00000 -0.00152 -0.00152 2.03187 A1 1.00573 0.00027 0.00000 0.01107 0.01096 1.01669 A2 2.07327 -0.00012 0.00000 0.03675 0.03416 2.10743 A3 2.07730 -0.00013 0.00000 -0.02090 -0.02148 2.05582 A4 2.43854 0.00030 0.00000 0.06789 0.06689 2.50544 A5 1.71820 -0.00068 0.00000 -0.08133 -0.08117 1.63703 A6 1.98231 0.00031 0.00000 -0.00499 -0.00334 1.97897 A7 2.10622 0.00025 0.00000 -0.01187 -0.01047 2.09576 A8 2.06751 -0.00012 0.00000 0.00732 0.00609 2.07361 A9 2.06426 -0.00026 0.00000 -0.01002 -0.01123 2.05303 A10 0.99679 -0.00026 0.00000 -0.00937 -0.01000 0.98679 A11 2.07625 0.00110 0.00000 -0.01989 -0.02061 2.05565 A12 2.07801 -0.00044 0.00000 0.00638 0.00592 2.08393 A13 2.43723 0.00112 0.00000 -0.02765 -0.02837 2.40886 A14 1.68226 -0.00037 0.00000 0.07441 0.07476 1.75702 A15 2.00618 -0.00081 0.00000 -0.01592 -0.01652 1.98967 A16 1.00350 0.00061 0.00000 0.01639 0.01661 1.02011 A17 1.71820 -0.00002 0.00000 -0.06577 -0.06634 1.65186 A18 2.42150 -0.00003 0.00000 0.09896 0.09906 2.52056 A19 2.09386 -0.00029 0.00000 -0.03566 -0.03606 2.05780 A20 2.06477 -0.00034 0.00000 0.01379 0.01119 2.07596 A21 1.98986 0.00018 0.00000 -0.00964 -0.00937 1.98050 A22 2.11299 0.00014 0.00000 -0.02264 -0.02013 2.09286 A23 2.06252 -0.00030 0.00000 0.01069 0.00911 2.07163 A24 2.06185 0.00013 0.00000 -0.00356 -0.00558 2.05627 A25 1.02502 -0.00146 0.00000 -0.04138 -0.04317 0.98185 A26 1.66692 0.00034 0.00000 0.10613 0.10608 1.77300 A27 2.45536 0.00075 0.00000 -0.06501 -0.06930 2.38605 A28 2.07992 -0.00017 0.00000 0.00544 0.00611 2.08602 A29 2.09910 0.00009 0.00000 -0.05809 -0.06334 2.03577 A30 1.97737 0.00002 0.00000 0.02773 0.02840 2.00577 D1 0.79829 -0.00057 0.00000 -0.05966 -0.05965 0.73864 D2 -2.01948 -0.00007 0.00000 -0.00725 -0.00749 -2.02698 D3 3.11996 -0.00012 0.00000 0.01020 0.01153 3.13150 D4 0.30218 0.00038 0.00000 0.06260 0.06370 0.36588 D5 -0.61903 0.00009 0.00000 0.02807 0.02730 -0.59173 D6 2.84638 0.00059 0.00000 0.08047 0.07947 2.92584 D7 -3.13555 0.00041 0.00000 -0.05649 -0.05709 3.09055 D8 1.03660 0.00046 0.00000 -0.00439 -0.00380 1.03280 D9 -1.37435 -0.00138 0.00000 -0.17252 -0.17013 -1.54449 D10 1.44257 0.00046 0.00000 -0.09563 -0.09788 1.34469 D11 -0.66847 0.00051 0.00000 -0.04354 -0.04460 -0.71306 D12 -3.07942 -0.00133 0.00000 -0.21166 -0.21093 2.99284 D13 -1.05659 0.00065 0.00000 -0.03126 -0.03189 -1.08848 D14 3.11555 0.00070 0.00000 0.02083 0.02140 3.13695 D15 0.70460 -0.00115 0.00000 -0.14729 -0.14493 0.55966 D16 -0.76562 0.00052 0.00000 -0.00949 -0.01017 -0.77579 D17 -3.08323 -0.00038 0.00000 0.01784 0.01724 -3.06599 D18 0.59584 0.00017 0.00000 0.08192 0.08122 0.67706 D19 2.05274 0.00004 0.00000 -0.05865 -0.05859 1.99416 D20 -0.26486 -0.00086 0.00000 -0.03132 -0.03118 -0.29604 D21 -2.86898 -0.00030 0.00000 0.03276 0.03280 -2.83618 D22 -3.09172 -0.00082 0.00000 -0.10840 -0.10765 3.08381 D23 -0.99246 -0.00128 0.00000 -0.11174 -0.11126 -1.10372 D24 1.49416 -0.00095 0.00000 -0.09871 -0.09916 1.39499 D25 -1.39104 0.00012 0.00000 -0.13722 -0.13662 -1.52766 D26 0.70822 -0.00034 0.00000 -0.14056 -0.14023 0.56799 D27 -3.08835 -0.00001 0.00000 -0.12753 -0.12813 3.06670 D28 1.08584 -0.00060 0.00000 -0.06755 -0.06697 1.01887 D29 -3.09808 -0.00106 0.00000 -0.07089 -0.07058 3.11453 D30 -0.61147 -0.00073 0.00000 -0.05785 -0.05848 -0.66994 D31 0.76024 0.00066 0.00000 -0.01664 -0.01673 0.74350 D32 -2.05480 0.00078 0.00000 0.03744 0.03683 -2.01797 D33 -0.64340 0.00004 0.00000 0.03580 0.03550 -0.60789 D34 2.82475 0.00016 0.00000 0.08988 0.08907 2.91382 D35 3.06428 0.00084 0.00000 0.09898 0.09959 -3.11932 D36 0.24924 0.00096 0.00000 0.15306 0.15315 0.40240 D37 -0.74850 0.00004 0.00000 -0.02814 -0.02788 -0.77638 D38 0.61031 -0.00039 0.00000 0.08359 0.08322 0.69353 D39 -3.08571 -0.00050 0.00000 0.04233 0.03852 -3.04719 D40 2.06666 -0.00016 0.00000 -0.07961 -0.07829 1.98838 D41 -2.85772 -0.00060 0.00000 0.03212 0.03281 -2.82490 D42 -0.27056 -0.00070 0.00000 -0.00914 -0.01188 -0.28244 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.269604 0.001800 NO RMS Displacement 0.084346 0.001200 NO Predicted change in Energy=-2.779935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527804 0.312590 -0.026238 2 6 0 1.014142 -0.967206 -0.268285 3 6 0 -0.099595 -1.127171 -1.078394 4 6 0 0.121532 1.058311 1.116019 5 6 0 -0.986383 0.976041 0.280288 6 6 0 -1.540154 -0.255230 -0.009860 7 1 0 2.385634 0.449930 0.607860 8 1 0 1.246024 -1.758481 0.423391 9 1 0 -1.182912 1.787421 -0.398403 10 1 0 -1.618277 -0.995818 0.763800 11 1 0 -2.337721 -0.267332 -0.730858 12 1 0 1.461832 1.037249 -0.817903 13 1 0 -0.506069 -2.118250 -1.182349 14 1 0 -0.204889 -0.517816 -1.955878 15 1 0 0.191414 0.358936 1.928600 16 1 0 0.527618 2.026826 1.348209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400112 0.000000 3 C 2.414202 1.386461 0.000000 4 C 1.959196 2.610703 3.104944 0.000000 5 C 2.618256 2.842401 2.656297 1.390213 0.000000 6 C 3.120105 2.664230 1.994306 2.398790 1.380897 7 H 1.075554 2.157985 3.392207 2.398856 3.428498 8 H 2.137966 1.076244 2.112960 3.111033 3.532949 9 H 3.108314 3.525897 3.182893 2.127593 1.075910 10 H 3.497702 2.827658 2.391093 2.714856 2.126336 11 H 3.971786 3.455254 2.422666 3.349061 2.096308 12 H 1.075276 2.126111 2.681534 2.353062 2.683939 13 H 3.373753 2.114581 1.076227 3.970757 3.456103 14 H 2.723106 2.129779 1.073489 3.468036 2.800496 15 H 2.368434 2.694780 3.366781 1.074382 2.117772 16 H 2.414142 3.437148 4.028585 1.075565 2.129978 6 7 8 9 10 6 C 0.000000 7 H 4.036167 0.000000 8 H 3.195349 2.491951 0.000000 9 H 2.109742 3.941570 4.375899 0.000000 10 H 1.073836 4.259790 2.983581 3.047405 0.000000 11 H 1.075220 4.961524 4.049573 2.380361 1.811710 12 H 3.366802 1.797542 3.066511 2.780901 4.015249 13 H 2.432058 4.261730 2.403677 4.040662 2.506861 14 H 2.374630 3.770955 3.050462 2.948961 3.102063 15 H 2.670797 2.562662 2.803803 3.056843 2.543050 16 H 3.365682 2.546947 3.962315 2.456396 3.752703 11 12 13 14 15 11 H 0.000000 12 H 4.018223 0.000000 13 H 2.642857 3.736660 0.000000 14 H 2.472324 2.547778 1.802899 0.000000 15 H 3.723097 3.101186 4.037442 4.001864 0.000000 16 H 4.218513 2.558136 4.965268 4.234236 1.797705 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 -1.036832 -1.122721 -0.291435 2 6 0 -1.392693 0.105988 0.277731 3 6 0 -0.863696 1.284377 -0.226089 4 6 0 0.827608 -1.267257 0.292878 5 6 0 1.385204 -0.128342 -0.276903 6 6 0 1.071237 1.118232 0.227434 7 1 0 -1.433520 -2.044007 0.096750 8 1 0 -1.774529 0.120317 1.283861 9 1 0 1.754177 -0.183267 -1.286073 10 1 0 0.985606 1.253180 1.289310 11 1 0 1.459563 1.966428 -0.307229 12 1 0 -0.852474 -1.150031 -1.350437 13 1 0 -1.105776 2.201006 0.283277 14 1 0 -0.737315 1.394338 -1.286426 15 1 0 0.660329 -1.268147 1.354157 16 1 0 1.098973 -2.231479 -0.098884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6068406 4.1591902 2.5283519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3016687139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617924275 A.U. after 14 cycles Convg = 0.5085D-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 -0.006140438 -0.001073778 0.000956812 2 6 0.004378932 0.000648210 -0.001336456 3 6 0.006507429 -0.005609994 -0.001004904 4 6 0.002994482 0.003001743 0.002496521 5 6 -0.003137570 0.003100646 0.000347497 6 6 -0.008361123 0.004420402 -0.001393919 7 1 0.000911203 -0.003369800 -0.000346007 8 1 0.001557406 0.001313460 0.000335504 9 1 0.000633505 0.000999223 0.001124528 10 1 0.001343946 -0.001252973 -0.001238620 11 1 -0.002545398 -0.004154376 0.001039475 12 1 0.002374451 -0.000795954 -0.000597002 13 1 -0.000872580 0.000301265 -0.001564667 14 1 -0.000607851 0.001132803 0.000340642 15 1 0.000181935 0.000639102 0.001187045 16 1 0.000781672 0.000700020 -0.000346450 ------------------------------------------------------------------- Cartesian Forces: Max 0.008361123 RMS 0.002641395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007563738 RMS 0.002335869 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 33 34 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 0 0 0 0 0 0 0 Eigenvalues --- -0.13629 0.00436 0.01040 0.01534 0.02007 Eigenvalues --- 0.02131 0.02259 0.02578 0.03057 0.03312 Eigenvalues --- 0.03558 0.03777 0.04723 0.06204 0.07731 Eigenvalues --- 0.08372 0.09086 0.10097 0.11265 0.11877 Eigenvalues --- 0.11948 0.12510 0.14675 0.14974 0.15546 Eigenvalues --- 0.16503 0.20950 0.29321 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37237 0.37242 0.37245 Eigenvalues --- 0.37252 0.37284 0.37328 0.41800 0.43276 Eigenvalues --- 0.47470 0.490311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 D39 A25 D32 D35 1 0.26431 0.25635 -0.23865 0.22352 0.21253 D42 A1 A16 A10 D17 1 0.20797 0.20769 0.20571 -0.20182 0.18874 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03588 0.14094 0.00764 -0.13629 2 R2 -0.65218 0.11303 0.00166 0.00436 3 R3 0.00000 -0.00067 0.00167 0.01040 4 R4 0.00000 0.00682 0.00234 0.01534 5 R5 -0.03189 -0.13904 -0.00131 0.02007 6 R6 0.00000 0.00156 -0.00007 0.02131 7 R7 0.65028 -0.01686 -0.00085 0.02259 8 R8 0.00000 -0.00419 0.00032 0.02578 9 R9 0.00000 -0.00510 0.00016 0.03057 10 R10 -0.03374 0.13998 -0.00062 0.03312 11 R11 0.00000 0.00741 0.00051 0.03558 12 R12 0.00000 0.00185 -0.00195 0.03777 13 R13 0.03455 -0.12808 0.00125 0.04723 14 R14 0.00000 0.00121 -0.00024 0.06204 15 R15 0.00000 -0.00862 0.00384 0.07731 16 R16 0.00000 -0.00173 -0.00076 0.08372 17 A1 0.07178 0.20769 0.00245 0.09086 18 A2 -0.00361 -0.12573 0.00336 0.10097 19 A3 -0.01233 0.01026 0.00448 0.11265 20 A4 -0.01560 -0.06066 -0.00039 0.11877 21 A5 0.00755 0.07137 -0.00105 0.11948 22 A6 -0.01680 -0.01063 0.00175 0.12510 23 A7 -0.00464 0.01218 -0.00116 0.14675 24 A8 0.01598 -0.01069 -0.00041 0.14974 25 A9 -0.02314 -0.01181 0.00257 0.15546 26 A10 -0.06920 -0.20182 -0.00377 0.16503 27 A11 -0.00297 0.10272 0.01074 0.20950 28 A12 0.01735 0.05481 -0.00580 0.29321 29 A13 0.01293 0.00104 0.00004 0.37230 30 A14 -0.00967 -0.03714 -0.00007 0.37231 31 A15 0.01765 0.00475 0.00011 0.37232 32 A16 -0.06984 0.20571 -0.00013 0.37233 33 A17 -0.00847 0.06715 0.00009 0.37237 34 A18 0.01308 -0.02739 0.00078 0.37242 35 A19 0.01395 -0.00350 0.00106 0.37245 36 A20 0.00465 -0.14797 0.00026 0.37252 37 A21 0.01695 -0.01154 0.00010 0.37284 38 A22 -0.00453 0.02388 0.00127 0.37328 39 A23 -0.02389 -0.01258 -0.00005 0.41800 40 A24 0.01615 -0.02700 -0.00572 0.43276 41 A25 0.07300 -0.23865 -0.01171 0.47470 42 A26 0.00930 0.02032 -0.00066 0.49031 43 A27 -0.01293 -0.08327 0.000001000.00000 44 A28 -0.01794 0.08774 0.000001000.00000 45 A29 0.00187 0.06161 0.000001000.00000 46 A30 -0.01692 0.03907 0.000001000.00000 47 D1 0.06157 0.12848 0.000001000.00000 48 D2 0.10149 0.16171 0.000001000.00000 49 D3 0.05884 0.13304 0.000001000.00000 50 D4 0.09877 0.16627 0.000001000.00000 51 D5 -0.00802 -0.10533 0.000001000.00000 52 D6 0.03190 -0.07210 0.000001000.00000 53 D7 0.00301 0.12032 0.000001000.00000 54 D8 0.03960 -0.00164 0.000001000.00000 55 D9 0.08750 0.02439 0.000001000.00000 56 D10 -0.08766 0.05110 0.000001000.00000 57 D11 -0.05107 -0.07086 0.000001000.00000 58 D12 -0.00317 -0.04483 0.000001000.00000 59 D13 -0.03774 0.02438 0.000001000.00000 60 D14 -0.00115 -0.09758 0.000001000.00000 61 D15 0.04675 -0.07155 0.000001000.00000 62 D16 0.06127 0.12264 0.000001000.00000 63 D17 0.05285 0.18874 0.000001000.00000 64 D18 -0.00929 -0.09839 0.000001000.00000 65 D19 0.03000 0.08996 0.000001000.00000 66 D20 0.02158 0.15605 0.000001000.00000 67 D21 -0.04056 -0.13108 0.000001000.00000 68 D22 -0.00310 0.09123 0.000001000.00000 69 D23 0.03755 -0.01129 0.000001000.00000 70 D24 0.08777 0.06726 0.000001000.00000 71 D25 -0.08762 0.04243 0.000001000.00000 72 D26 -0.04697 -0.06009 0.000001000.00000 73 D27 0.00325 0.01846 0.000001000.00000 74 D28 -0.04016 -0.02771 0.000001000.00000 75 D29 0.00050 -0.13024 0.000001000.00000 76 D30 0.05072 -0.05168 0.000001000.00000 77 D31 -0.06047 0.17174 0.000001000.00000 78 D32 -0.02815 0.22352 0.000001000.00000 79 D33 0.00889 -0.06170 0.000001000.00000 80 D34 0.04121 -0.00993 0.000001000.00000 81 D35 -0.05613 0.21253 0.000001000.00000 82 D36 -0.02381 0.26431 0.000001000.00000 83 D37 -0.06351 0.10588 0.000001000.00000 84 D38 0.00871 -0.08237 0.000001000.00000 85 D39 -0.05387 0.25635 0.000001000.00000 86 D40 -0.10406 0.05751 0.000001000.00000 87 D41 -0.03185 -0.13075 0.000001000.00000 88 D42 -0.09443 0.20797 0.000001000.00000 RFO step: Lambda0=4.268349442D-04 Lambda=-2.87648293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04586005 RMS(Int)= 0.00119560 Iteration 2 RMS(Cart)= 0.00114233 RMS(Int)= 0.00048378 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00048378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64583 -0.00755 0.00000 -0.01895 -0.01843 2.62740 R2 5.89614 0.00661 0.00000 0.03789 0.03773 5.93388 R3 2.03250 0.00009 0.00000 0.00075 0.00075 2.03326 R4 2.03198 -0.00024 0.00000 -0.00164 -0.00164 2.03034 R5 2.62003 -0.00437 0.00000 0.00470 0.00506 2.62509 R6 2.03381 -0.00041 0.00000 -0.00094 -0.00094 2.03286 R7 5.86749 0.00724 0.00000 0.07901 0.07839 5.94588 R8 2.03377 0.00020 0.00000 -0.00014 -0.00014 2.03363 R9 2.02860 0.00042 0.00000 0.00138 0.00138 2.02998 R10 2.62712 0.00359 0.00000 0.00035 0.00070 2.62782 R11 2.03029 0.00049 0.00000 -0.00021 -0.00021 2.03008 R12 2.03252 0.00085 0.00000 0.00121 0.00121 2.03374 R13 2.60952 0.00305 0.00000 0.01543 0.01595 2.62547 R14 2.03317 -0.00007 0.00000 -0.00027 -0.00027 2.03291 R15 2.02926 -0.00013 0.00000 0.00079 0.00079 2.03005 R16 2.03187 0.00124 0.00000 0.00173 0.00173 2.03360 A1 1.01669 0.00756 0.00000 -0.00397 -0.00395 1.01274 A2 2.10743 -0.00600 0.00000 -0.02418 -0.02518 2.08225 A3 2.05582 0.00185 0.00000 0.01649 0.01634 2.07216 A4 2.50544 -0.00143 0.00000 -0.03618 -0.03663 2.46881 A5 1.63703 -0.00044 0.00000 0.04051 0.04054 1.67757 A6 1.97897 0.00136 0.00000 0.00529 0.00592 1.98489 A7 2.09576 -0.00141 0.00000 0.00517 0.00571 2.10147 A8 2.07361 -0.00149 0.00000 -0.00964 -0.01000 2.06360 A9 2.05303 0.00267 0.00000 0.01122 0.01092 2.06395 A10 0.98679 -0.00040 0.00000 0.01704 0.01629 1.00308 A11 2.05565 0.00099 0.00000 0.01586 0.01535 2.07100 A12 2.08393 -0.00042 0.00000 -0.00829 -0.00813 2.07581 A13 2.40886 0.00204 0.00000 0.03366 0.03343 2.44229 A14 1.75702 -0.00176 0.00000 -0.04467 -0.04449 1.71252 A15 1.98967 -0.00032 0.00000 -0.00273 -0.00254 1.98713 A16 1.02011 0.00622 0.00000 -0.00834 -0.00822 1.01189 A17 1.65186 -0.00046 0.00000 0.03254 0.03232 1.68418 A18 2.52056 -0.00175 0.00000 -0.05400 -0.05392 2.46663 A19 2.05780 0.00104 0.00000 0.01806 0.01791 2.07572 A20 2.07596 -0.00408 0.00000 0.00101 0.00051 2.07648 A21 1.98050 0.00108 0.00000 0.00426 0.00398 1.98448 A22 2.09286 0.00091 0.00000 0.01055 0.01129 2.10415 A23 2.07163 -0.00195 0.00000 -0.00858 -0.00910 2.06252 A24 2.05627 0.00116 0.00000 0.00806 0.00749 2.06376 A25 0.98185 -0.00092 0.00000 0.02428 0.02328 1.00513 A26 1.77300 -0.00198 0.00000 -0.06100 -0.06073 1.71227 A27 2.38605 0.00332 0.00000 0.06056 0.05959 2.44564 A28 2.08602 -0.00074 0.00000 -0.01265 -0.01228 2.07375 A29 2.03577 0.00271 0.00000 0.03514 0.03299 2.06876 A30 2.00577 -0.00164 0.00000 -0.01958 -0.01864 1.98713 D1 0.73864 0.00043 0.00000 0.01497 0.01497 0.75361 D2 -2.02698 0.00053 0.00000 -0.00742 -0.00747 -2.03445 D3 3.13150 0.00192 0.00000 -0.02256 -0.02200 3.10949 D4 0.36588 0.00202 0.00000 -0.04495 -0.04444 0.32144 D5 -0.59173 -0.00280 0.00000 -0.02496 -0.02526 -0.61699 D6 2.92584 -0.00270 0.00000 -0.04735 -0.04770 2.87815 D7 3.09055 -0.00068 0.00000 0.02862 0.02833 3.11888 D8 1.03280 -0.00118 0.00000 0.00737 0.00745 1.04025 D9 -1.54449 0.00070 0.00000 0.07288 0.07379 -1.47070 D10 1.34469 -0.00044 0.00000 0.06134 0.06046 1.40515 D11 -0.71306 -0.00094 0.00000 0.04010 0.03958 -0.67348 D12 2.99284 0.00094 0.00000 0.10561 0.10593 3.09876 D13 -1.08848 -0.00033 0.00000 0.02220 0.02194 -1.06654 D14 3.13695 -0.00082 0.00000 0.00095 0.00106 3.13801 D15 0.55966 0.00106 0.00000 0.06646 0.06740 0.62707 D16 -0.77579 0.00257 0.00000 0.00913 0.00908 -0.76671 D17 -3.06599 0.00057 0.00000 -0.02688 -0.02726 -3.09325 D18 0.67706 0.00022 0.00000 -0.03462 -0.03481 0.64224 D19 1.99416 0.00161 0.00000 0.02689 0.02712 2.02128 D20 -0.29604 -0.00039 0.00000 -0.00912 -0.00922 -0.30527 D21 -2.83618 -0.00075 0.00000 -0.01686 -0.01677 -2.85296 D22 3.08381 0.00095 0.00000 0.04118 0.04114 3.12495 D23 -1.10372 0.00087 0.00000 0.04352 0.04337 -1.06035 D24 1.39499 -0.00089 0.00000 0.02607 0.02586 1.42086 D25 -1.52766 0.00098 0.00000 0.06578 0.06604 -1.46162 D26 0.56799 0.00091 0.00000 0.06812 0.06827 0.63626 D27 3.06670 -0.00085 0.00000 0.05067 0.05076 3.11747 D28 1.01887 0.00025 0.00000 0.02461 0.02474 1.04361 D29 3.11453 0.00018 0.00000 0.02694 0.02697 3.14150 D30 -0.66994 -0.00158 0.00000 0.00950 0.00946 -0.66048 D31 0.74350 0.00129 0.00000 0.00666 0.00668 0.75018 D32 -2.01797 0.00071 0.00000 -0.02430 -0.02434 -2.04231 D33 -0.60789 -0.00154 0.00000 -0.01831 -0.01830 -0.62619 D34 2.91382 -0.00212 0.00000 -0.04926 -0.04932 2.86450 D35 -3.11932 0.00131 0.00000 -0.05862 -0.05865 3.10522 D36 0.40240 0.00073 0.00000 -0.08957 -0.08966 0.31273 D37 -0.77638 0.00210 0.00000 0.01085 0.01097 -0.76541 D38 0.69353 -0.00065 0.00000 -0.04749 -0.04747 0.64606 D39 -3.04719 -0.00060 0.00000 -0.04862 -0.04988 -3.09707 D40 1.98838 0.00200 0.00000 0.03797 0.03846 2.02683 D41 -2.82490 -0.00074 0.00000 -0.02036 -0.01998 -2.84488 D42 -0.28244 -0.00069 0.00000 -0.02149 -0.02239 -0.30483 Item Value Threshold Converged? Maximum Force 0.007564 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.154136 0.001800 NO RMS Displacement 0.046012 0.001200 NO Predicted change in Energy=-1.373306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544535 0.277445 -0.016313 2 6 0 1.016385 -0.981964 -0.277158 3 6 0 -0.093100 -1.122169 -1.101231 4 6 0 0.097928 1.103155 1.114944 5 6 0 -1.009766 0.984495 0.282686 6 6 0 -1.548476 -0.263980 -0.002561 7 1 0 2.385868 0.368365 0.648192 8 1 0 1.250999 -1.782807 0.401689 9 1 0 -1.236216 1.800363 -0.380909 10 1 0 -1.568488 -1.008457 0.771633 11 1 0 -2.379843 -0.321689 -0.683421 12 1 0 1.528025 1.016020 -0.796433 13 1 0 -0.506113 -2.105015 -1.247990 14 1 0 -0.190969 -0.477867 -1.955186 15 1 0 0.194195 0.434725 1.950403 16 1 0 0.515035 2.079381 1.291654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390358 0.000000 3 C 2.412015 1.389140 0.000000 4 C 2.013507 2.670062 3.146425 0.000000 5 C 2.667165 2.878484 2.682076 1.390582 0.000000 6 C 3.140072 2.677577 2.015362 2.414234 1.389340 7 H 1.075952 2.134278 3.380451 2.447947 3.470380 8 H 2.122623 1.075744 2.121747 3.188586 3.575357 9 H 3.191361 3.581385 3.219747 2.122172 1.075769 10 H 3.459092 2.789665 2.386906 2.711773 2.126757 11 H 4.025512 3.483587 2.458563 3.376929 2.125227 12 H 1.074408 2.126820 2.700519 2.388751 2.757874 13 H 3.376137 2.126443 1.076152 4.029972 3.484495 14 H 2.709558 2.127815 1.074217 3.465370 2.795890 15 H 2.390842 2.764965 3.437867 1.074271 2.129096 16 H 2.453084 3.476256 4.042975 1.076207 2.131152 6 7 8 9 10 6 C 0.000000 7 H 4.037624 0.000000 8 H 3.210501 2.444633 0.000000 9 H 2.121831 4.028542 4.431455 0.000000 10 H 1.074255 4.189010 2.947199 3.054215 0.000000 11 H 1.076137 4.996136 4.061446 2.429506 1.801979 12 H 3.425419 1.800636 3.057069 2.903253 4.018175 13 H 2.454999 4.251666 2.431605 4.066553 2.531789 14 H 2.387743 3.759491 3.055650 2.959936 3.100746 15 H 2.709089 2.550213 2.903928 3.057132 2.565020 16 H 3.380002 2.615652 4.031150 2.437662 3.761148 11 12 13 14 15 11 H 0.000000 12 H 4.132030 0.000000 13 H 2.647613 3.752663 0.000000 14 H 2.536326 2.555259 1.801957 0.000000 15 H 3.759636 3.108394 4.143722 4.029244 0.000000 16 H 4.248103 2.552840 5.000170 4.192843 1.800495 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 -0.929871 -1.234396 -0.268514 2 6 0 -1.411674 -0.049601 0.276666 3 6 0 -1.018298 1.175892 -0.245954 4 6 0 1.010056 -1.174044 0.267442 5 6 0 1.412093 0.041904 -0.274368 6 6 0 0.935264 1.238930 0.245275 7 1 0 -1.222720 -2.172768 0.168946 8 1 0 -1.807198 -0.073404 1.276776 9 1 0 1.816561 0.044867 -1.271200 10 1 0 0.789066 1.321056 1.306361 11 1 0 1.234982 2.159169 -0.225258 12 1 0 -0.763618 -1.284886 -1.328780 13 1 0 -1.372585 2.075875 0.225866 14 1 0 -0.878739 1.267687 -1.307104 15 1 0 0.850231 -1.243147 1.327508 16 1 0 1.368600 -2.086551 -0.176402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909316 4.0429987 2.4740667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8366502167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619256162 A.U. after 14 cycles Convg = 0.2446D-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 -0.000182507 -0.000133631 -0.000015549 2 6 0.000849296 0.000872947 0.000265117 3 6 0.000248694 -0.000414007 -0.000412707 4 6 -0.000753253 0.000240589 -0.000600602 5 6 0.000533120 0.000329890 0.000755522 6 6 -0.001108139 0.000559839 0.000932528 7 1 0.000122903 -0.000579531 -0.000056704 8 1 -0.000109221 0.000088867 0.000187848 9 1 0.000416043 -0.000129149 -0.000350744 10 1 0.000242884 -0.000269338 -0.000208965 11 1 0.000034402 -0.000716376 -0.000039340 12 1 0.000231526 -0.000081925 0.000034915 13 1 -0.000301217 0.000207010 -0.000369267 14 1 -0.000111290 0.000179599 0.000126873 15 1 -0.000011885 -0.000149194 -0.000134078 16 1 -0.000101357 -0.000005589 -0.000114844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108139 RMS 0.000414296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001041121 RMS 0.000228258 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 28 29 30 31 33 34 35 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14014 0.00790 0.01100 0.01696 0.02088 Eigenvalues --- 0.02208 0.02337 0.02641 0.03040 0.03274 Eigenvalues --- 0.03705 0.03872 0.04809 0.06138 0.07592 Eigenvalues --- 0.08638 0.08721 0.10045 0.11085 0.11850 Eigenvalues --- 0.11944 0.12491 0.14816 0.15116 0.15561 Eigenvalues --- 0.16698 0.21495 0.29359 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37237 0.37242 0.37245 Eigenvalues --- 0.37253 0.37282 0.37330 0.41905 0.43362 Eigenvalues --- 0.47423 0.492461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 D39 A25 D35 D32 1 0.27952 0.24205 -0.23668 0.22152 0.22025 A16 A1 A10 D42 D17 1 0.20709 0.20375 -0.19939 0.18545 0.17415 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03598 0.14080 0.00027 -0.14014 2 R2 -0.65145 0.12173 0.00083 0.00790 3 R3 -0.00001 0.00020 -0.00014 0.01100 4 R4 -0.00001 0.00687 0.00002 0.01696 5 R5 -0.03257 -0.14254 0.00006 0.02088 6 R6 -0.00001 0.00158 -0.00026 0.02208 7 R7 0.65098 -0.03897 0.00013 0.02337 8 R8 -0.00001 -0.00392 0.00029 0.02641 9 R9 -0.00001 -0.00510 0.00002 0.03040 10 R10 -0.03314 0.14012 -0.00030 0.03274 11 R11 -0.00001 0.00739 -0.00030 0.03705 12 R12 -0.00001 0.00287 -0.00020 0.03872 13 R13 0.03504 -0.13025 -0.00023 0.04809 14 R14 -0.00001 0.00119 -0.00018 0.06138 15 R15 -0.00001 -0.00870 0.00025 0.07592 16 R16 -0.00001 -0.00172 0.00004 0.08638 17 A1 0.07338 0.20375 0.00014 0.08721 18 A2 -0.00239 -0.13827 0.00019 0.10045 19 A3 -0.01409 0.01247 0.00018 0.11085 20 A4 -0.01463 -0.05419 0.00000 0.11850 21 A5 0.00708 0.07774 -0.00028 0.11944 22 A6 -0.01657 -0.00899 0.00003 0.12491 23 A7 -0.00459 0.00941 -0.00008 0.14816 24 A8 0.01587 -0.01301 -0.00007 0.15116 25 A9 -0.02228 -0.00829 -0.00008 0.15561 26 A10 -0.07080 -0.19939 0.00027 0.16698 27 A11 -0.00072 0.10475 -0.00002 0.21495 28 A12 0.01593 0.04931 -0.00020 0.29359 29 A13 0.01314 0.01095 0.00005 0.37230 30 A14 -0.00801 -0.03776 -0.00005 0.37231 31 A15 0.01739 -0.00097 -0.00002 0.37232 32 A16 -0.07051 0.20709 -0.00005 0.37233 33 A17 -0.00724 0.06841 -0.00003 0.37237 34 A18 0.01313 -0.01969 -0.00001 0.37242 35 A19 0.01497 -0.00385 0.00007 0.37245 36 A20 0.00040 -0.15089 -0.00010 0.37253 37 A21 0.01726 -0.00739 0.00000 0.37282 38 A22 -0.00401 0.01525 0.00000 0.37330 39 A23 -0.02246 -0.01237 -0.00021 0.41905 40 A24 0.01552 -0.01977 0.00118 0.43362 41 A25 0.07343 -0.23668 -0.00120 0.47423 42 A26 0.00771 0.00973 0.00027 0.49246 43 A27 -0.01375 -0.06423 0.000001000.00000 44 A28 -0.01587 0.07765 0.000001000.00000 45 A29 -0.00122 0.07811 0.000001000.00000 46 A30 -0.01673 0.03063 0.000001000.00000 47 D1 0.06243 0.12035 0.000001000.00000 48 D2 0.10148 0.15953 0.000001000.00000 49 D3 0.05822 0.13485 0.000001000.00000 50 D4 0.09727 0.17402 0.000001000.00000 51 D5 -0.00811 -0.11610 0.000001000.00000 52 D6 0.03094 -0.07692 0.000001000.00000 53 D7 0.00082 0.11255 0.000001000.00000 54 D8 0.03882 -0.01936 0.000001000.00000 55 D9 0.08841 0.00498 0.000001000.00000 56 D10 -0.08823 0.07856 0.000001000.00000 57 D11 -0.05023 -0.05335 0.000001000.00000 58 D12 -0.00064 -0.02901 0.000001000.00000 59 D13 -0.03836 0.02752 0.000001000.00000 60 D14 -0.00036 -0.10439 0.000001000.00000 61 D15 0.04923 -0.08005 0.000001000.00000 62 D16 0.05957 0.11949 0.000001000.00000 63 D17 0.05423 0.17415 0.000001000.00000 64 D18 -0.01009 -0.10060 0.000001000.00000 65 D19 0.02808 0.07937 0.000001000.00000 66 D20 0.02274 0.13403 0.000001000.00000 67 D21 -0.04158 -0.14072 0.000001000.00000 68 D22 -0.00090 0.08130 0.000001000.00000 69 D23 0.03823 -0.01640 0.000001000.00000 70 D24 0.08749 0.07988 0.000001000.00000 71 D25 -0.08768 0.02376 0.000001000.00000 72 D26 -0.04855 -0.07394 0.000001000.00000 73 D27 0.00071 0.02234 0.000001000.00000 74 D28 -0.03897 -0.04115 0.000001000.00000 75 D29 0.00015 -0.13885 0.000001000.00000 76 D30 0.04941 -0.04257 0.000001000.00000 77 D31 -0.05939 0.16224 0.000001000.00000 78 D32 -0.02744 0.22025 0.000001000.00000 79 D33 0.01006 -0.07615 0.000001000.00000 80 D34 0.04201 -0.01814 0.000001000.00000 81 D35 -0.05504 0.22152 0.000001000.00000 82 D36 -0.02310 0.27952 0.000001000.00000 83 D37 -0.06219 0.10274 0.000001000.00000 84 D38 0.00827 -0.09689 0.000001000.00000 85 D39 -0.05695 0.24205 0.000001000.00000 86 D40 -0.10158 0.04615 0.000001000.00000 87 D41 -0.03111 -0.15349 0.000001000.00000 88 D42 -0.09634 0.18545 0.000001000.00000 RFO step: Lambda0=5.153811236D-07 Lambda=-1.11823021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01560352 RMS(Int)= 0.00013100 Iteration 2 RMS(Cart)= 0.00013636 RMS(Int)= 0.00004347 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62740 -0.00088 0.00000 -0.00300 -0.00294 2.62445 R2 5.93388 0.00052 0.00000 0.00415 0.00412 5.93799 R3 2.03326 0.00001 0.00000 0.00030 0.00030 2.03355 R4 2.03034 -0.00009 0.00000 -0.00063 -0.00063 2.02971 R5 2.62509 0.00067 0.00000 0.00095 0.00100 2.62609 R6 2.03286 0.00003 0.00000 -0.00005 -0.00005 2.03281 R7 5.94588 -0.00002 0.00000 -0.00005 -0.00012 5.94576 R8 2.03363 -0.00002 0.00000 -0.00028 -0.00028 2.03335 R9 2.02998 0.00002 0.00000 0.00001 0.00001 2.02999 R10 2.62782 -0.00104 0.00000 -0.00482 -0.00477 2.62305 R11 2.03008 -0.00001 0.00000 -0.00044 -0.00044 2.02964 R12 2.03374 -0.00006 0.00000 -0.00023 -0.00023 2.03351 R13 2.62547 0.00034 0.00000 -0.00071 -0.00065 2.62483 R14 2.03291 0.00003 0.00000 -0.00003 -0.00003 2.03288 R15 2.03005 0.00003 0.00000 0.00035 0.00035 2.03040 R16 2.03360 0.00004 0.00000 -0.00034 -0.00034 2.03326 A1 1.01274 0.00014 0.00000 -0.00658 -0.00656 1.00618 A2 2.08225 -0.00014 0.00000 -0.00398 -0.00411 2.07813 A3 2.07216 -0.00002 0.00000 0.00121 0.00123 2.07339 A4 2.46881 -0.00017 0.00000 -0.01190 -0.01194 2.45687 A5 1.67757 0.00021 0.00000 0.01538 0.01537 1.69294 A6 1.98489 0.00001 0.00000 0.00164 0.00170 1.98659 A7 2.10147 0.00004 0.00000 0.00017 0.00026 2.10172 A8 2.06360 -0.00006 0.00000 -0.00024 -0.00029 2.06332 A9 2.06395 0.00004 0.00000 0.00219 0.00215 2.06610 A10 1.00308 0.00002 0.00000 0.00357 0.00353 1.00660 A11 2.07100 0.00011 0.00000 0.00581 0.00573 2.07673 A12 2.07581 -0.00001 0.00000 -0.00342 -0.00342 2.07239 A13 2.44229 0.00012 0.00000 0.01266 0.01263 2.45491 A14 1.71252 -0.00013 0.00000 -0.01443 -0.01440 1.69812 A15 1.98713 -0.00005 0.00000 -0.00148 -0.00144 1.98569 A16 1.01189 0.00020 0.00000 -0.00391 -0.00388 1.00801 A17 1.68418 0.00001 0.00000 0.00972 0.00970 1.69388 A18 2.46663 -0.00025 0.00000 -0.01528 -0.01526 2.45138 A19 2.07572 -0.00013 0.00000 0.00167 0.00167 2.07738 A20 2.07648 -0.00007 0.00000 0.00199 0.00195 2.07842 A21 1.98448 0.00017 0.00000 0.00161 0.00160 1.98608 A22 2.10415 -0.00003 0.00000 -0.00248 -0.00239 2.10176 A23 2.06252 -0.00006 0.00000 0.00027 0.00023 2.06275 A24 2.06376 0.00008 0.00000 0.00335 0.00330 2.06706 A25 1.00513 -0.00002 0.00000 0.00518 0.00513 1.01026 A26 1.71227 -0.00007 0.00000 -0.01967 -0.01965 1.69262 A27 2.44564 0.00003 0.00000 0.01337 0.01328 2.45892 A28 2.07375 0.00020 0.00000 0.00063 0.00063 2.07438 A29 2.06876 0.00006 0.00000 0.00950 0.00934 2.07810 A30 1.98713 -0.00010 0.00000 -0.00356 -0.00354 1.98359 D1 0.75361 0.00028 0.00000 0.01170 0.01171 0.76532 D2 -2.03445 0.00022 0.00000 0.00457 0.00456 -2.02989 D3 3.10949 0.00015 0.00000 -0.00231 -0.00224 3.10725 D4 0.32144 0.00009 0.00000 -0.00944 -0.00940 0.31204 D5 -0.61699 -0.00011 0.00000 -0.00385 -0.00386 -0.62085 D6 2.87815 -0.00017 0.00000 -0.01098 -0.01102 2.86713 D7 3.11888 0.00030 0.00000 0.01708 0.01709 3.13597 D8 1.04025 0.00001 0.00000 0.00457 0.00461 1.04485 D9 -1.47070 0.00036 0.00000 0.03187 0.03196 -1.43874 D10 1.40515 0.00028 0.00000 0.02611 0.02603 1.43119 D11 -0.67348 -0.00001 0.00000 0.01360 0.01355 -0.65993 D12 3.09876 0.00034 0.00000 0.04090 0.04090 3.13966 D13 -1.06654 0.00010 0.00000 0.00996 0.00994 -1.05660 D14 3.13801 -0.00019 0.00000 -0.00255 -0.00254 3.13547 D15 0.62707 0.00016 0.00000 0.02476 0.02481 0.65188 D16 -0.76671 -0.00004 0.00000 -0.00037 -0.00039 -0.76710 D17 -3.09325 -0.00015 0.00000 -0.01395 -0.01400 -3.10725 D18 0.64224 -0.00020 0.00000 -0.01509 -0.01510 0.62714 D19 2.02128 0.00000 0.00000 0.00628 0.00629 2.02756 D20 -0.30527 -0.00011 0.00000 -0.00730 -0.00732 -0.31259 D21 -2.85296 -0.00016 0.00000 -0.00844 -0.00842 -2.86138 D22 3.12495 0.00021 0.00000 0.01785 0.01785 -3.14038 D23 -1.06035 0.00000 0.00000 0.01438 0.01437 -1.04598 D24 1.42086 -0.00002 0.00000 0.01204 0.01202 1.43288 D25 -1.46162 0.00034 0.00000 0.02508 0.02512 -1.43650 D26 0.63626 0.00013 0.00000 0.02161 0.02164 0.65790 D27 3.11747 0.00011 0.00000 0.01927 0.01929 3.13676 D28 1.04361 0.00015 0.00000 0.01326 0.01327 1.05688 D29 3.14150 -0.00007 0.00000 0.00979 0.00978 -3.13190 D30 -0.66048 -0.00009 0.00000 0.00746 0.00744 -0.65304 D31 0.75018 0.00035 0.00000 0.00931 0.00932 0.75949 D32 -2.04231 0.00037 0.00000 0.00500 0.00499 -2.03732 D33 -0.62619 0.00009 0.00000 -0.00002 -0.00002 -0.62621 D34 2.86450 0.00011 0.00000 -0.00433 -0.00434 2.86016 D35 3.10522 0.00011 0.00000 -0.01015 -0.01015 3.09507 D36 0.31273 0.00013 0.00000 -0.01446 -0.01447 0.29826 D37 -0.76541 0.00000 0.00000 0.00275 0.00275 -0.76266 D38 0.64606 -0.00025 0.00000 -0.02096 -0.02097 0.62509 D39 -3.09707 -0.00001 0.00000 -0.01056 -0.01064 -3.10771 D40 2.02683 -0.00005 0.00000 0.00646 0.00648 2.03331 D41 -2.84488 -0.00030 0.00000 -0.01725 -0.01724 -2.86212 D42 -0.30483 -0.00006 0.00000 -0.00685 -0.00691 -0.31174 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.047709 0.001800 NO RMS Displacement 0.015624 0.001200 NO Predicted change in Energy=-5.653645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548610 0.269777 -0.010587 2 6 0 1.011043 -0.982943 -0.276063 3 6 0 -0.094463 -1.112288 -1.108113 4 6 0 0.091448 1.112390 1.109057 5 6 0 -1.014222 0.983825 0.279796 6 6 0 -1.546943 -0.269641 0.007130 7 1 0 2.384956 0.347965 0.662040 8 1 0 1.239106 -1.787988 0.400000 9 1 0 -1.245880 1.795068 -0.387638 10 1 0 -1.545421 -1.013489 0.782442 11 1 0 -2.384728 -0.346936 -0.663560 12 1 0 1.548228 1.008713 -0.790080 13 1 0 -0.511712 -2.090358 -1.272614 14 1 0 -0.184495 -0.455368 -1.953278 15 1 0 0.191522 0.452152 1.950265 16 1 0 0.512950 2.089120 1.271204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388800 0.000000 3 C 2.411298 1.389669 0.000000 4 C 2.021613 2.674814 3.146362 0.000000 5 C 2.676247 2.877300 2.676927 1.388059 0.000000 6 C 3.142250 2.670634 2.015817 2.410098 1.388998 7 H 1.076110 2.130491 3.378357 2.458526 3.479201 8 H 2.121031 1.075719 2.123530 3.198761 3.574197 9 H 3.205909 3.580991 3.208981 2.120045 1.075755 10 H 3.442194 2.767106 2.385213 2.702847 2.126991 11 H 4.034583 3.476480 2.455342 3.376869 2.130523 12 H 1.074075 2.125906 2.701522 2.395762 2.776941 13 H 3.377555 2.130320 1.076001 4.036552 3.480388 14 H 2.702506 2.126193 1.074222 3.451362 2.783225 15 H 2.391629 2.772661 3.447163 1.074040 2.127666 16 H 2.454707 3.475587 4.034738 1.076085 2.129982 6 7 8 9 10 6 C 0.000000 7 H 4.033630 0.000000 8 H 3.197154 2.438018 0.000000 9 H 2.123559 4.047085 4.431007 0.000000 10 H 1.074440 4.161240 2.915426 3.057254 0.000000 11 H 1.075957 4.998998 4.042272 2.441575 1.799903 12 H 3.442356 1.801487 3.055059 2.930418 4.016565 13 H 2.454478 4.251940 2.440170 4.052002 2.539973 14 H 2.394568 3.753306 3.056212 2.939766 3.106089 15 H 2.705368 2.545885 2.918730 3.055379 2.555168 16 H 3.377098 2.628138 4.039588 2.435509 3.755258 11 12 13 14 15 11 H 0.000000 12 H 4.161962 0.000000 13 H 2.630334 3.752391 0.000000 14 H 2.552676 2.549292 1.800991 0.000000 15 H 3.756019 3.108039 4.164835 4.025249 0.000000 16 H 4.251378 2.547149 4.998898 4.166309 1.801140 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 -0.954636 -1.222458 -0.258486 2 6 0 -1.409652 -0.025676 0.279508 3 6 0 -0.998057 1.188448 -0.256841 4 6 0 0.999677 -1.187263 0.257599 5 6 0 1.412873 0.025284 -0.276916 6 6 0 0.951309 1.222349 0.255352 7 1 0 -1.261904 -2.149308 0.193785 8 1 0 -1.803627 -0.035154 1.280440 9 1 0 1.816259 0.029897 -1.274165 10 1 0 0.792382 1.291193 1.315741 11 1 0 1.260848 2.148826 -0.195766 12 1 0 -0.800969 -1.287453 -1.319523 13 1 0 -1.339435 2.101923 0.197916 14 1 0 -0.852797 1.261312 -1.318700 15 1 0 0.843801 -1.263458 1.317532 16 1 0 1.336350 -2.101880 -0.198565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953038 4.0376396 2.4745719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8496660070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619304486 A.U. after 11 cycles Convg = 0.9080D-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 0.000573279 -0.001060456 -0.000382465 2 6 0.001429957 0.000332979 -0.000380094 3 6 -0.000465258 0.000071151 0.000242138 4 6 0.000412905 0.000761609 0.000309076 5 6 -0.000048927 0.001100761 0.000690110 6 6 -0.000494500 -0.001566944 -0.000550528 7 1 -0.000172582 -0.000027922 0.000057446 8 1 -0.000385013 -0.000031109 0.000153863 9 1 0.000162718 -0.000384900 -0.000493255 10 1 -0.000106680 0.000253696 0.000112701 11 1 -0.000033314 0.000184152 -0.000131264 12 1 -0.000206535 0.000324098 0.000148325 13 1 -0.000025321 -0.000030260 0.000046015 14 1 -0.000301947 0.000188405 0.000069215 15 1 0.000020926 -0.000186154 -0.000064702 16 1 -0.000359707 0.000070892 0.000173419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566944 RMS 0.000478562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001098532 RMS 0.000289819 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14516 0.00705 0.01143 0.01643 0.02057 Eigenvalues --- 0.02145 0.02328 0.02691 0.03007 0.03167 Eigenvalues --- 0.03777 0.03947 0.04688 0.06082 0.07538 Eigenvalues --- 0.08505 0.08805 0.09950 0.11109 0.11822 Eigenvalues --- 0.11948 0.12502 0.14852 0.15139 0.15520 Eigenvalues --- 0.17052 0.22017 0.29432 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37238 0.37242 0.37245 Eigenvalues --- 0.37255 0.37280 0.37333 0.41903 0.43398 Eigenvalues --- 0.47311 0.493281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 D39 A25 D35 A16 1 0.28246 0.25323 -0.23849 0.22329 0.21277 D32 A1 A10 D42 D17 1 0.20901 0.20728 -0.20407 0.19464 0.18309 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03574 0.14582 -0.00122 -0.14516 2 R2 -0.65131 0.10737 0.00013 0.00705 3 R3 -0.00001 0.00057 -0.00010 0.01143 4 R4 -0.00001 0.00692 0.00011 0.01643 5 R5 -0.03292 -0.14466 0.00012 0.02057 6 R6 -0.00001 0.00131 -0.00016 0.02145 7 R7 0.65057 -0.04858 0.00003 0.02328 8 R8 -0.00001 -0.00360 -0.00012 0.02691 9 R9 -0.00001 -0.00567 -0.00002 0.03007 10 R10 -0.03279 0.14230 -0.00027 0.03167 11 R11 -0.00001 0.00725 0.00020 0.03777 12 R12 -0.00001 0.00353 0.00051 0.03947 13 R13 0.03526 -0.13466 -0.00001 0.04688 14 R14 -0.00001 0.00111 0.00015 0.06082 15 R15 -0.00001 -0.00845 0.00025 0.07538 16 R16 -0.00001 -0.00186 0.00019 0.08505 17 A1 0.07352 0.20728 -0.00008 0.08805 18 A2 -0.00180 -0.13360 0.00028 0.09950 19 A3 -0.01467 0.01240 -0.00014 0.11109 20 A4 -0.01457 -0.04720 0.00020 0.11822 21 A5 0.00749 0.06828 -0.00001 0.11948 22 A6 -0.01657 -0.01162 0.00018 0.12502 23 A7 -0.00437 0.00744 0.00001 0.14852 24 A8 0.01548 -0.01283 0.00000 0.15139 25 A9 -0.02197 -0.00622 0.00062 0.15520 26 A10 -0.07098 -0.20407 0.00080 0.17052 27 A11 0.00009 0.10461 -0.00156 0.22017 28 A12 0.01536 0.04861 -0.00003 0.29432 29 A13 0.01359 0.00401 -0.00004 0.37230 30 A14 -0.00797 -0.02729 0.00003 0.37231 31 A15 0.01728 -0.00145 0.00002 0.37232 32 A16 -0.07069 0.21277 -0.00002 0.37233 33 A17 -0.00750 0.06351 0.00014 0.37238 34 A18 0.01368 -0.01180 -0.00003 0.37242 35 A19 0.01518 -0.00253 0.00012 0.37245 36 A20 -0.00066 -0.15362 0.00013 0.37255 37 A21 0.01734 -0.00752 -0.00011 0.37280 38 A22 -0.00410 0.01176 -0.00007 0.37333 39 A23 -0.02206 -0.01269 -0.00002 0.41903 40 A24 0.01535 -0.01638 0.00016 0.43398 41 A25 0.07327 -0.23849 -0.00104 0.47311 42 A26 0.00743 0.01977 0.00071 0.49328 43 A27 -0.01452 -0.06896 0.000001000.00000 44 A28 -0.01488 0.07302 0.000001000.00000 45 A29 -0.00173 0.07654 0.000001000.00000 46 A30 -0.01666 0.02959 0.000001000.00000 47 D1 0.06286 0.11274 0.000001000.00000 48 D2 0.10199 0.15136 0.000001000.00000 49 D3 0.05781 0.13526 0.000001000.00000 50 D4 0.09694 0.17389 0.000001000.00000 51 D5 -0.00812 -0.11154 0.000001000.00000 52 D6 0.03101 -0.07292 0.000001000.00000 53 D7 0.00008 0.09718 0.000001000.00000 54 D8 0.03881 -0.02971 0.000001000.00000 55 D9 0.08853 -0.01984 0.000001000.00000 56 D10 -0.08843 0.05687 0.000001000.00000 57 D11 -0.04970 -0.07002 0.000001000.00000 58 D12 0.00002 -0.06014 0.000001000.00000 59 D13 -0.03878 0.02126 0.000001000.00000 60 D14 -0.00005 -0.10563 0.000001000.00000 61 D15 0.04967 -0.09576 0.000001000.00000 62 D16 0.06000 0.11953 0.000001000.00000 63 D17 0.05505 0.18309 0.000001000.00000 64 D18 -0.00976 -0.09030 0.000001000.00000 65 D19 0.02810 0.07956 0.000001000.00000 66 D20 0.02315 0.14313 0.000001000.00000 67 D21 -0.04166 -0.13027 0.000001000.00000 68 D22 -0.00013 0.06929 0.000001000.00000 69 D23 0.03871 -0.02259 0.000001000.00000 70 D24 0.08754 0.07409 0.000001000.00000 71 D25 -0.08778 0.00584 0.000001000.00000 72 D26 -0.04894 -0.08603 0.000001000.00000 73 D27 -0.00011 0.01064 0.000001000.00000 74 D28 -0.03880 -0.05010 0.000001000.00000 75 D29 0.00004 -0.14197 0.000001000.00000 76 D30 0.04888 -0.04530 0.000001000.00000 77 D31 -0.05991 0.14984 0.000001000.00000 78 D32 -0.02796 0.20901 0.000001000.00000 79 D33 0.00991 -0.08400 0.000001000.00000 80 D34 0.04185 -0.02483 0.000001000.00000 81 D35 -0.05506 0.22329 0.000001000.00000 82 D36 -0.02311 0.28246 0.000001000.00000 83 D37 -0.06248 0.10642 0.000001000.00000 84 D38 0.00821 -0.08208 0.000001000.00000 85 D39 -0.05775 0.25323 0.000001000.00000 86 D40 -0.10176 0.04784 0.000001000.00000 87 D41 -0.03106 -0.14066 0.000001000.00000 88 D42 -0.09702 0.19464 0.000001000.00000 RFO step: Lambda0=1.027598544D-05 Lambda=-4.04474192D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334992 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62445 -0.00092 0.00000 0.00065 0.00065 2.62510 R2 5.93799 0.00052 0.00000 0.00605 0.00605 5.94404 R3 2.03355 -0.00010 0.00000 -0.00023 -0.00023 2.03333 R4 2.02971 0.00012 0.00000 0.00035 0.00035 2.03006 R5 2.62609 0.00023 0.00000 -0.00160 -0.00160 2.62449 R6 2.03281 0.00004 0.00000 0.00020 0.00020 2.03301 R7 5.94576 0.00031 0.00000 0.00541 0.00541 5.95117 R8 2.03335 0.00003 0.00000 -0.00005 -0.00005 2.03329 R9 2.02999 0.00009 0.00000 0.00004 0.00004 2.03003 R10 2.62305 0.00021 0.00000 0.00371 0.00371 2.62676 R11 2.02964 0.00007 0.00000 0.00027 0.00027 2.02991 R12 2.03351 -0.00005 0.00000 -0.00004 -0.00004 2.03347 R13 2.62483 0.00110 0.00000 0.00063 0.00063 2.62546 R14 2.03288 -0.00002 0.00000 0.00004 0.00004 2.03292 R15 2.03040 -0.00009 0.00000 -0.00044 -0.00044 2.02996 R16 2.03326 0.00009 0.00000 0.00020 0.00020 2.03347 A1 1.00618 -0.00039 0.00000 0.00135 0.00135 1.00753 A2 2.07813 0.00027 0.00000 -0.00186 -0.00186 2.07628 A3 2.07339 0.00000 0.00000 0.00243 0.00243 2.07582 A4 2.45687 0.00022 0.00000 -0.00216 -0.00216 2.45471 A5 1.69294 -0.00018 0.00000 0.00075 0.00075 1.69369 A6 1.98659 -0.00004 0.00000 0.00025 0.00025 1.98684 A7 2.10172 -0.00008 0.00000 0.00085 0.00085 2.10257 A8 2.06332 0.00027 0.00000 -0.00027 -0.00028 2.06304 A9 2.06610 -0.00029 0.00000 -0.00223 -0.00223 2.06386 A10 1.00660 0.00074 0.00000 0.00159 0.00158 1.00819 A11 2.07673 -0.00051 0.00000 0.00040 0.00040 2.07713 A12 2.07239 0.00020 0.00000 0.00158 0.00158 2.07397 A13 2.45491 -0.00015 0.00000 0.00037 0.00036 2.45528 A14 1.69812 -0.00024 0.00000 -0.00479 -0.00479 1.69333 A15 1.98569 0.00020 0.00000 0.00116 0.00115 1.98684 A16 1.00801 -0.00065 0.00000 -0.00165 -0.00165 1.00636 A17 1.69388 0.00001 0.00000 0.00215 0.00215 1.69603 A18 2.45138 0.00032 0.00000 0.00021 0.00020 2.45157 A19 2.07738 -0.00010 0.00000 -0.00032 -0.00032 2.07706 A20 2.07842 0.00036 0.00000 -0.00159 -0.00159 2.07683 A21 1.98608 -0.00013 0.00000 0.00046 0.00046 1.98654 A22 2.10176 0.00029 0.00000 0.00220 0.00220 2.10396 A23 2.06275 0.00017 0.00000 0.00004 0.00004 2.06279 A24 2.06706 -0.00051 0.00000 -0.00314 -0.00314 2.06393 A25 1.01026 0.00047 0.00000 -0.00144 -0.00144 1.00882 A26 1.69262 0.00007 0.00000 -0.00060 -0.00060 1.69201 A27 2.45892 -0.00028 0.00000 -0.00027 -0.00027 2.45864 A28 2.07438 0.00008 0.00000 -0.00187 -0.00188 2.07250 A29 2.07810 -0.00043 0.00000 0.00135 0.00135 2.07946 A30 1.98359 0.00018 0.00000 0.00111 0.00111 1.98470 D1 0.76532 -0.00059 0.00000 -0.00179 -0.00179 0.76353 D2 -2.02989 -0.00020 0.00000 0.00396 0.00396 -2.02593 D3 3.10725 -0.00049 0.00000 -0.00351 -0.00351 3.10374 D4 0.31204 -0.00010 0.00000 0.00223 0.00223 0.31428 D5 -0.62085 -0.00009 0.00000 -0.00191 -0.00191 -0.62276 D6 2.86713 0.00030 0.00000 0.00384 0.00384 2.87097 D7 3.13597 -0.00001 0.00000 0.00456 0.00456 3.14053 D8 1.04485 0.00004 0.00000 0.00610 0.00610 1.05095 D9 -1.43874 -0.00005 0.00000 0.00526 0.00525 -1.43348 D10 1.43119 0.00009 0.00000 0.00505 0.00505 1.43624 D11 -0.65993 0.00014 0.00000 0.00659 0.00659 -0.65334 D12 3.13966 0.00006 0.00000 0.00575 0.00575 -3.13777 D13 -1.05660 0.00019 0.00000 0.00669 0.00669 -1.04991 D14 3.13547 0.00024 0.00000 0.00824 0.00824 -3.13948 D15 0.65188 0.00015 0.00000 0.00739 0.00739 0.65927 D16 -0.76710 0.00009 0.00000 0.00337 0.00337 -0.76373 D17 -3.10725 -0.00002 0.00000 0.00282 0.00282 -3.10443 D18 0.62714 0.00012 0.00000 -0.00324 -0.00325 0.62389 D19 2.02756 -0.00019 0.00000 -0.00200 -0.00200 2.02556 D20 -0.31259 -0.00030 0.00000 -0.00256 -0.00255 -0.31514 D21 -2.86138 -0.00016 0.00000 -0.00862 -0.00862 -2.87000 D22 -3.14038 -0.00003 0.00000 -0.00057 -0.00057 -3.14095 D23 -1.04598 -0.00002 0.00000 -0.00200 -0.00201 -1.04798 D24 1.43288 0.00026 0.00000 0.00401 0.00401 1.43689 D25 -1.43650 0.00005 0.00000 0.00173 0.00173 -1.43477 D26 0.65790 0.00006 0.00000 0.00030 0.00029 0.65820 D27 3.13676 0.00034 0.00000 0.00631 0.00631 -3.14012 D28 1.05688 -0.00027 0.00000 -0.00527 -0.00526 1.05162 D29 -3.13190 -0.00026 0.00000 -0.00670 -0.00670 -3.13860 D30 -0.65304 0.00002 0.00000 -0.00069 -0.00068 -0.65373 D31 0.75949 -0.00023 0.00000 0.00330 0.00331 0.76280 D32 -2.03732 0.00000 0.00000 0.00681 0.00681 -2.03051 D33 -0.62621 0.00012 0.00000 0.00126 0.00126 -0.62495 D34 2.86016 0.00035 0.00000 0.00476 0.00476 2.86493 D35 3.09507 -0.00008 0.00000 0.00382 0.00382 3.09889 D36 0.29826 0.00016 0.00000 0.00732 0.00732 0.30558 D37 -0.76266 -0.00019 0.00000 -0.00154 -0.00154 -0.76420 D38 0.62509 0.00016 0.00000 -0.00195 -0.00195 0.62315 D39 -3.10771 -0.00008 0.00000 -0.00052 -0.00052 -3.10823 D40 2.03331 -0.00030 0.00000 -0.00443 -0.00443 2.02888 D41 -2.86212 0.00005 0.00000 -0.00484 -0.00483 -2.86695 D42 -0.31174 -0.00019 0.00000 -0.00341 -0.00341 -0.31515 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.011454 0.001800 NO RMS Displacement 0.003350 0.001200 NO Predicted change in Energy=-1.511000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549821 0.268750 -0.010258 2 6 0 1.013291 -0.983976 -0.279569 3 6 0 -0.093074 -1.112695 -1.109152 4 6 0 0.092525 1.114127 1.109953 5 6 0 -1.014015 0.982845 0.278989 6 6 0 -1.549021 -0.270425 0.008193 7 1 0 2.385271 0.343823 0.663644 8 1 0 1.239671 -1.789986 0.396075 9 1 0 -1.243050 1.790509 -0.393699 10 1 0 -1.547239 -1.011837 0.785512 11 1 0 -2.386650 -0.348829 -0.662736 12 1 0 1.549556 1.011974 -0.785925 13 1 0 -0.510566 -2.090533 -1.274232 14 1 0 -0.189282 -0.451844 -1.950594 15 1 0 0.192041 0.455657 1.952793 16 1 0 0.510718 2.092438 1.271006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389142 0.000000 3 C 2.411444 1.388820 0.000000 4 C 2.023177 2.679667 3.149223 0.000000 5 C 2.677097 2.879295 2.677005 1.390024 0.000000 6 C 3.145453 2.675333 2.019322 2.413614 1.389334 7 H 1.075991 2.129560 3.377343 2.459521 3.480151 8 H 2.121248 1.075823 2.121472 3.203035 3.575108 9 H 3.203578 3.577970 3.203578 2.121844 1.075773 10 H 3.444552 2.773353 2.390506 2.704406 2.125947 11 H 4.037689 3.479918 2.458306 3.380676 2.131743 12 H 1.074263 2.127861 2.704982 2.393267 2.776110 13 H 3.377727 2.129780 1.075973 4.039541 3.480173 14 H 2.703449 2.126422 1.074246 3.449438 2.776608 15 H 2.394175 2.780366 3.452033 1.074181 2.129347 16 H 2.459108 3.481549 4.037647 1.076065 2.130752 6 7 8 9 10 6 C 0.000000 7 H 4.035538 0.000000 8 H 3.199425 2.436622 0.000000 9 H 2.121930 4.046676 4.428046 0.000000 10 H 1.074206 4.161406 2.919597 3.055522 0.000000 11 H 1.076065 5.001027 4.043293 2.440690 1.800447 12 H 3.446208 1.801692 3.056817 2.925510 4.019374 13 H 2.456785 4.250566 2.437946 4.046524 2.545745 14 H 2.391369 3.754417 3.056041 2.926174 3.105465 15 H 2.709236 2.546501 2.926399 3.057342 2.557573 16 H 3.379400 2.634481 4.045997 2.436824 3.755984 11 12 13 14 15 11 H 0.000000 12 H 4.166615 0.000000 13 H 2.631948 3.756074 0.000000 14 H 2.549042 2.553972 1.801663 0.000000 15 H 3.760031 3.106914 4.170183 4.025592 0.000000 16 H 4.253690 2.545104 5.001850 4.164382 1.801510 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 -0.958652 -1.220408 -0.257107 2 6 0 -1.412485 -0.021460 0.277937 3 6 0 -0.996151 1.190745 -0.256896 4 6 0 0.997934 -1.191952 0.256905 5 6 0 1.412374 0.022439 -0.277566 6 6 0 0.956581 1.221308 0.256490 7 1 0 -1.268809 -2.144671 0.198192 8 1 0 -1.805510 -0.028042 1.279378 9 1 0 1.809365 0.028598 -1.277390 10 1 0 0.800333 1.288088 1.317172 11 1 0 1.267419 2.147619 -0.194334 12 1 0 -0.801819 -1.290004 -1.317579 13 1 0 -1.334864 2.105382 0.197448 14 1 0 -0.843097 1.263634 -1.317682 15 1 0 0.844423 -1.269105 1.317257 16 1 0 1.334954 -2.105530 -0.201035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903193 4.0314036 2.4705651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7271894287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619316542 A.U. after 11 cycles Convg = 0.5128D-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 0.000291893 -0.000334949 0.000060034 2 6 0.000680960 0.000494266 0.000300603 3 6 -0.000762834 0.000114106 -0.000281560 4 6 -0.000709322 -0.000096775 -0.000912429 5 6 0.000424490 0.000528083 0.000923222 6 6 0.000100740 -0.000553529 0.000338126 7 1 -0.000016749 0.000116040 0.000028404 8 1 -0.000060554 0.000009129 0.000021464 9 1 0.000186375 -0.000080609 -0.000209117 10 1 -0.000034913 -0.000112630 0.000035866 11 1 0.000177222 0.000256502 -0.000135523 12 1 -0.000022183 -0.000092511 0.000016346 13 1 -0.000043856 0.000005024 -0.000023863 14 1 -0.000018406 -0.000084334 -0.000065492 15 1 -0.000074629 -0.000138232 -0.000131558 16 1 -0.000118235 -0.000029582 0.000035479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923222 RMS 0.000325226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001227575 RMS 0.000199457 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 37 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14798 0.00344 0.01146 0.01665 0.01850 Eigenvalues --- 0.02111 0.02323 0.02696 0.03003 0.03064 Eigenvalues --- 0.03824 0.03909 0.04689 0.06145 0.07538 Eigenvalues --- 0.08490 0.08821 0.09884 0.11150 0.11804 Eigenvalues --- 0.11947 0.12516 0.14873 0.15121 0.15841 Eigenvalues --- 0.17325 0.22148 0.29528 0.37231 0.37231 Eigenvalues --- 0.37232 0.37233 0.37241 0.37242 0.37249 Eigenvalues --- 0.37261 0.37286 0.37337 0.41928 0.44256 Eigenvalues --- 0.47235 0.492771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D36 A25 A16 D42 1 0.26911 0.26215 -0.23343 0.22206 0.21750 D35 A10 A1 D17 D32 1 0.21107 -0.21044 0.20842 0.18950 0.18598 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03558 0.14771 -0.00057 -0.14798 2 R2 -0.65130 0.08159 0.00012 0.00344 3 R3 -0.00001 0.00105 -0.00009 0.01146 4 R4 -0.00001 0.00646 0.00012 0.01665 5 R5 -0.03287 -0.14360 -0.00016 0.01850 6 R6 -0.00001 0.00075 -0.00006 0.02111 7 R7 0.65069 -0.06221 0.00003 0.02323 8 R8 -0.00001 -0.00343 0.00003 0.02696 9 R9 -0.00001 -0.00626 -0.00009 0.03003 10 R10 -0.03291 0.13472 0.00000 0.03064 11 R11 -0.00001 0.00689 0.00002 0.03824 12 R12 -0.00001 0.00378 0.00003 0.03909 13 R13 0.03547 -0.14021 -0.00011 0.04689 14 R14 -0.00001 0.00118 -0.00008 0.06145 15 R15 -0.00001 -0.00763 0.00003 0.07538 16 R16 -0.00001 -0.00247 -0.00002 0.08490 17 A1 0.07347 0.20842 0.00002 0.08821 18 A2 -0.00162 -0.12506 0.00008 0.09884 19 A3 -0.01471 0.00736 -0.00026 0.11150 20 A4 -0.01446 -0.04178 0.00004 0.11804 21 A5 0.00732 0.06506 -0.00002 0.11947 22 A6 -0.01659 -0.01617 -0.00004 0.12516 23 A7 -0.00435 0.00530 -0.00018 0.14873 24 A8 0.01562 -0.01020 0.00000 0.15121 25 A9 -0.02229 -0.00219 -0.00034 0.15841 26 A10 -0.07088 -0.21044 -0.00018 0.17325 27 A11 -0.00009 0.10355 -0.00056 0.22148 28 A12 0.01517 0.04740 0.00002 0.29528 29 A13 0.01355 -0.00308 0.00002 0.37231 30 A14 -0.00767 -0.01438 0.00000 0.37231 31 A15 0.01730 -0.00278 0.00000 0.37232 32 A16 -0.07077 0.22206 -0.00002 0.37233 33 A17 -0.00754 0.06128 -0.00001 0.37241 34 A18 0.01352 -0.01112 0.00005 0.37242 35 A19 0.01518 -0.00096 0.00004 0.37249 36 A20 -0.00044 -0.15587 -0.00006 0.37261 37 A21 0.01729 -0.00997 -0.00009 0.37286 38 A22 -0.00421 0.00647 -0.00005 0.37337 39 A23 -0.02216 -0.01217 -0.00015 0.41928 40 A24 0.01547 -0.00964 -0.00156 0.44256 41 A25 0.07345 -0.23343 -0.00004 0.47235 42 A26 0.00740 0.02328 0.00014 0.49277 43 A27 -0.01451 -0.07379 0.000001000.00000 44 A28 -0.01480 0.08043 0.000001000.00000 45 A29 -0.00180 0.06743 0.000001000.00000 46 A30 -0.01663 0.03041 0.000001000.00000 47 D1 0.06270 0.11491 0.000001000.00000 48 D2 0.10193 0.13782 0.000001000.00000 49 D3 0.05767 0.14107 0.000001000.00000 50 D4 0.09690 0.16398 0.000001000.00000 51 D5 -0.00823 -0.11015 0.000001000.00000 52 D6 0.03100 -0.08724 0.000001000.00000 53 D7 -0.00004 0.08440 0.000001000.00000 54 D8 0.03870 -0.04819 0.000001000.00000 55 D9 0.08843 -0.03921 0.000001000.00000 56 D10 -0.08837 0.03180 0.000001000.00000 57 D11 -0.04963 -0.10079 0.000001000.00000 58 D12 0.00010 -0.09181 0.000001000.00000 59 D13 -0.03876 0.00447 0.000001000.00000 60 D14 -0.00002 -0.12812 0.000001000.00000 61 D15 0.04971 -0.11913 0.000001000.00000 62 D16 0.05975 0.11666 0.000001000.00000 63 D17 0.05497 0.18950 0.000001000.00000 64 D18 -0.00993 -0.08055 0.000001000.00000 65 D19 0.02799 0.09216 0.000001000.00000 66 D20 0.02321 0.16500 0.000001000.00000 67 D21 -0.04170 -0.10505 0.000001000.00000 68 D22 0.00003 0.07528 0.000001000.00000 69 D23 0.03878 -0.01486 0.000001000.00000 70 D24 0.08764 0.07334 0.000001000.00000 71 D25 -0.08772 0.00605 0.000001000.00000 72 D26 -0.04897 -0.08409 0.000001000.00000 73 D27 -0.00011 0.00411 0.000001000.00000 74 D28 -0.03876 -0.03723 0.000001000.00000 75 D29 -0.00002 -0.12737 0.000001000.00000 76 D30 0.04884 -0.03917 0.000001000.00000 77 D31 -0.05987 0.13489 0.000001000.00000 78 D32 -0.02801 0.18598 0.000001000.00000 79 D33 0.00997 -0.10076 0.000001000.00000 80 D34 0.04183 -0.04967 0.000001000.00000 81 D35 -0.05491 0.21107 0.000001000.00000 82 D36 -0.02305 0.26215 0.000001000.00000 83 D37 -0.06242 0.12002 0.000001000.00000 84 D38 0.00819 -0.06550 0.000001000.00000 85 D39 -0.05780 0.26911 0.000001000.00000 86 D40 -0.10164 0.06841 0.000001000.00000 87 D41 -0.03103 -0.11711 0.000001000.00000 88 D42 -0.09702 0.21750 0.000001000.00000 RFO step: Lambda0=2.189026009D-06 Lambda=-1.71747747D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00467797 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62510 -0.00020 0.00000 0.00018 0.00019 2.62528 R2 5.94404 0.00002 0.00000 0.00154 0.00154 5.94558 R3 2.03333 0.00001 0.00000 0.00010 0.00010 2.03343 R4 2.03006 -0.00008 0.00000 -0.00033 -0.00033 2.02973 R5 2.62449 0.00099 0.00000 0.00218 0.00219 2.62668 R6 2.03301 -0.00001 0.00000 0.00001 0.00001 2.03302 R7 5.95117 -0.00021 0.00000 -0.00434 -0.00435 5.94682 R8 2.03329 0.00002 0.00000 0.00005 0.00005 2.03334 R9 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02999 R10 2.62676 -0.00123 0.00000 -0.00357 -0.00357 2.62320 R11 2.02991 -0.00003 0.00000 -0.00003 -0.00003 2.02988 R12 2.03347 -0.00007 0.00000 -0.00023 -0.00023 2.03324 R13 2.62546 0.00019 0.00000 -0.00048 -0.00047 2.62499 R14 2.03292 0.00003 0.00000 0.00014 0.00014 2.03306 R15 2.02996 0.00010 0.00000 0.00040 0.00040 2.03036 R16 2.03347 -0.00007 0.00000 -0.00035 -0.00035 2.03312 A1 1.00753 -0.00030 0.00000 -0.00109 -0.00108 1.00645 A2 2.07628 0.00026 0.00000 -0.00122 -0.00123 2.07505 A3 2.07582 -0.00013 0.00000 -0.00043 -0.00043 2.07539 A4 2.45471 0.00003 0.00000 -0.00339 -0.00339 2.45132 A5 1.69369 0.00006 0.00000 0.00436 0.00436 1.69805 A6 1.98684 -0.00006 0.00000 0.00060 0.00060 1.98744 A7 2.10257 0.00018 0.00000 0.00133 0.00133 2.10391 A8 2.06304 -0.00005 0.00000 -0.00151 -0.00151 2.06153 A9 2.06386 -0.00012 0.00000 -0.00076 -0.00077 2.06310 A10 1.00819 0.00015 0.00000 0.00114 0.00114 1.00933 A11 2.07713 -0.00009 0.00000 0.00220 0.00219 2.07932 A12 2.07397 0.00006 0.00000 -0.00022 -0.00022 2.07375 A13 2.45528 -0.00009 0.00000 0.00318 0.00317 2.45845 A14 1.69333 0.00007 0.00000 -0.00378 -0.00378 1.68955 A15 1.98684 -0.00002 0.00000 -0.00122 -0.00122 1.98562 A16 1.00636 -0.00011 0.00000 0.00040 0.00040 1.00676 A17 1.69603 -0.00009 0.00000 0.00138 0.00138 1.69741 A18 2.45157 0.00009 0.00000 -0.00145 -0.00145 2.45013 A19 2.07706 -0.00012 0.00000 -0.00245 -0.00246 2.07461 A20 2.07683 0.00009 0.00000 0.00013 0.00013 2.07696 A21 1.98654 0.00005 0.00000 0.00093 0.00093 1.98747 A22 2.10396 -0.00014 0.00000 -0.00323 -0.00323 2.10073 A23 2.06279 0.00005 0.00000 -0.00003 -0.00005 2.06275 A24 2.06393 0.00005 0.00000 0.00068 0.00066 2.06459 A25 1.00882 0.00025 0.00000 0.00106 0.00107 1.00989 A26 1.69201 0.00004 0.00000 -0.00385 -0.00385 1.68816 A27 2.45864 -0.00022 0.00000 0.00044 0.00044 2.45908 A28 2.07250 0.00018 0.00000 0.00031 0.00031 2.07281 A29 2.07946 -0.00032 0.00000 0.00144 0.00143 2.08089 A30 1.98470 0.00013 0.00000 0.00062 0.00062 1.98531 D1 0.76353 0.00002 0.00000 0.00172 0.00173 0.76526 D2 -2.02593 0.00002 0.00000 0.00486 0.00486 -2.02107 D3 3.10374 -0.00008 0.00000 -0.00207 -0.00207 3.10167 D4 0.31428 -0.00008 0.00000 0.00106 0.00106 0.31534 D5 -0.62276 0.00005 0.00000 -0.00380 -0.00380 -0.62656 D6 2.87097 0.00005 0.00000 -0.00067 -0.00067 2.87030 D7 3.14053 0.00019 0.00000 0.00842 0.00843 -3.13423 D8 1.05095 0.00005 0.00000 0.00576 0.00576 1.05672 D9 -1.43348 0.00005 0.00000 0.01182 0.01182 -1.42166 D10 1.43624 0.00011 0.00000 0.01007 0.01007 1.44631 D11 -0.65334 -0.00002 0.00000 0.00741 0.00740 -0.64593 D12 -3.13777 -0.00002 0.00000 0.01347 0.01346 -3.12431 D13 -1.04991 0.00006 0.00000 0.00529 0.00529 -1.04462 D14 -3.13948 -0.00007 0.00000 0.00262 0.00262 -3.13686 D15 0.65927 -0.00007 0.00000 0.00868 0.00868 0.66795 D16 -0.76373 -0.00011 0.00000 0.00200 0.00200 -0.76173 D17 -3.10443 -0.00006 0.00000 -0.00122 -0.00123 -3.10566 D18 0.62389 0.00004 0.00000 -0.00221 -0.00222 0.62168 D19 2.02556 -0.00010 0.00000 -0.00128 -0.00128 2.02429 D20 -0.31514 -0.00004 0.00000 -0.00450 -0.00450 -0.31964 D21 -2.87000 0.00006 0.00000 -0.00550 -0.00549 -2.87549 D22 -3.14095 -0.00001 0.00000 0.00238 0.00237 -3.13857 D23 -1.04798 -0.00007 0.00000 -0.00157 -0.00158 -1.04956 D24 1.43689 0.00001 0.00000 0.00102 0.00102 1.43791 D25 -1.43477 0.00006 0.00000 0.00582 0.00582 -1.42894 D26 0.65820 0.00000 0.00000 0.00187 0.00187 0.66007 D27 -3.14012 0.00008 0.00000 0.00446 0.00447 -3.13565 D28 1.05162 0.00000 0.00000 0.00041 0.00040 1.05203 D29 -3.13860 -0.00006 0.00000 -0.00354 -0.00354 3.14104 D30 -0.65373 0.00002 0.00000 -0.00095 -0.00095 -0.65468 D31 0.76280 -0.00009 0.00000 0.00296 0.00296 0.76576 D32 -2.03051 0.00006 0.00000 0.01107 0.01107 -2.01944 D33 -0.62495 0.00002 0.00000 -0.00103 -0.00102 -0.62598 D34 2.86493 0.00017 0.00000 0.00708 0.00708 2.87201 D35 3.09889 -0.00004 0.00000 0.00125 0.00125 3.10014 D36 0.30558 0.00011 0.00000 0.00936 0.00936 0.31494 D37 -0.76420 0.00002 0.00000 0.00170 0.00170 -0.76250 D38 0.62315 0.00011 0.00000 -0.00305 -0.00305 0.62010 D39 -3.10823 0.00013 0.00000 0.00148 0.00148 -3.10676 D40 2.02888 -0.00013 0.00000 -0.00655 -0.00655 2.02233 D41 -2.86695 -0.00004 0.00000 -0.01130 -0.01130 -2.87826 D42 -0.31515 -0.00002 0.00000 -0.00677 -0.00677 -0.32193 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.013700 0.001800 NO RMS Displacement 0.004678 0.001200 NO Predicted change in Energy=-7.510199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551155 0.268272 -0.007796 2 6 0 1.013104 -0.983090 -0.280887 3 6 0 -0.094420 -1.109930 -1.111152 4 6 0 0.090858 1.114747 1.106868 5 6 0 -1.015148 0.983096 0.278410 6 6 0 -1.548332 -0.271855 0.013142 7 1 0 2.385590 0.339208 0.667896 8 1 0 1.237156 -1.789750 0.394767 9 1 0 -1.239708 1.786523 -0.400949 10 1 0 -1.541873 -1.011569 0.792346 11 1 0 -2.385696 -0.355860 -0.657141 12 1 0 1.554633 1.012316 -0.782427 13 1 0 -0.513005 -2.086570 -1.280651 14 1 0 -0.191638 -0.445722 -1.949802 15 1 0 0.187893 0.457215 1.950712 16 1 0 0.509434 2.092968 1.266664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389240 0.000000 3 C 2.413453 1.389977 0.000000 4 C 2.022737 2.679053 3.146923 0.000000 5 C 2.679329 2.879672 2.675702 1.388137 0.000000 6 C 3.146268 2.674559 2.019967 2.409533 1.389084 7 H 1.076045 2.128939 3.378678 2.461697 3.483003 8 H 2.120403 1.075829 2.122036 3.202685 3.574225 9 H 3.201339 3.572161 3.194607 2.120189 1.075849 10 H 3.441664 2.771380 2.393345 2.699250 2.126090 11 H 4.038563 3.476611 2.454525 3.377534 2.132244 12 H 1.074089 2.127544 2.707649 2.392189 2.780288 13 H 3.380267 2.132183 1.075997 4.038977 3.479321 14 H 2.705273 2.127309 1.074225 3.443559 2.772115 15 H 2.393729 2.781274 3.451181 1.074168 2.126135 16 H 2.457428 3.480049 4.034502 1.075945 2.129040 6 7 8 9 10 6 C 0.000000 7 H 4.034581 0.000000 8 H 3.195088 2.434331 0.000000 9 H 2.122179 4.047213 4.422414 0.000000 10 H 1.074420 4.155124 2.913184 3.056890 0.000000 11 H 1.075878 5.000402 4.035791 2.443099 1.800834 12 H 3.451147 1.801944 3.055839 2.924596 4.020494 13 H 2.457437 4.252422 2.440941 4.037676 2.551768 14 H 2.392487 3.756403 3.056937 2.912098 3.108488 15 H 2.701889 2.547432 2.927588 3.055391 2.547789 16 H 3.376109 2.637074 4.045403 2.436050 3.751132 11 12 13 14 15 11 H 0.000000 12 H 4.172984 0.000000 13 H 2.625089 3.758517 0.000000 14 H 2.548124 2.556971 1.800951 0.000000 15 H 3.753046 3.105827 4.171788 4.021610 0.000000 16 H 4.252008 2.541461 5.000274 4.157175 1.801943 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 -0.975370 -1.209705 -0.253467 2 6 0 -1.412610 -0.002734 0.277596 3 6 0 -0.979281 1.203736 -0.259704 4 6 0 0.982658 -1.202508 0.254019 5 6 0 1.412724 0.004854 -0.279126 6 6 0 0.972659 1.206996 0.260090 7 1 0 -1.298187 -2.127404 0.206414 8 1 0 -1.803575 -0.001789 1.279870 9 1 0 1.800837 0.007787 -1.282525 10 1 0 0.816400 1.271266 1.321142 11 1 0 1.291925 2.131708 -0.187673 12 1 0 -0.822168 -1.285317 -1.313882 13 1 0 -1.305810 2.124981 0.190250 14 1 0 -0.822434 1.271646 -1.320244 15 1 0 0.831710 -1.276470 1.314953 16 1 0 1.306626 -2.120240 -0.204753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925403 4.0318203 2.4719358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7648810336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619313599 A.U. after 11 cycles Convg = 0.9981D-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 0.000019276 -0.000680702 -0.000388335 2 6 -0.000123129 0.000185484 -0.000056358 3 6 -0.000011249 0.000447701 0.000481479 4 6 0.000414964 0.000423268 0.000612231 5 6 -0.000036806 0.000136937 -0.000404773 6 6 -0.000077979 -0.000900566 -0.000353099 7 1 -0.000140467 0.000251214 0.000077835 8 1 -0.000025533 -0.000136538 -0.000102730 9 1 -0.000214647 -0.000062083 0.000014386 10 1 -0.000088399 0.000050998 -0.000065514 11 1 -0.000067575 0.000327396 -0.000052481 12 1 -0.000003331 0.000062906 -0.000054317 13 1 0.000137000 -0.000060969 0.000214991 14 1 0.000052550 -0.000017904 -0.000076763 15 1 0.000118419 -0.000012774 0.000021298 16 1 0.000046906 -0.000014369 0.000132151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900566 RMS 0.000264920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000903127 RMS 0.000193815 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 37 38 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15784 0.00364 0.01227 0.01556 0.01947 Eigenvalues --- 0.02117 0.02318 0.02679 0.03002 0.03051 Eigenvalues --- 0.03825 0.03906 0.04689 0.06158 0.07569 Eigenvalues --- 0.08417 0.08852 0.09842 0.11035 0.11815 Eigenvalues --- 0.11944 0.12528 0.14855 0.15094 0.15859 Eigenvalues --- 0.17446 0.23016 0.29644 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37241 0.37243 0.37250 Eigenvalues --- 0.37261 0.37294 0.37339 0.41939 0.44476 Eigenvalues --- 0.47215 0.493061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A25 D42 D36 A16 1 0.25697 -0.23352 0.23262 0.22717 0.22383 A10 A1 D35 D17 D20 1 -0.21290 0.21110 0.20364 0.19120 0.17928 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03533 0.15275 -0.00057 -0.15784 2 R2 -0.65130 0.07435 -0.00018 0.00364 3 R3 -0.00001 0.00141 0.00007 0.01227 4 R4 0.00000 0.00729 0.00002 0.01556 5 R5 -0.03288 -0.15277 -0.00014 0.01947 6 R6 -0.00001 0.00041 -0.00002 0.02117 7 R7 0.65051 -0.05493 0.00003 0.02318 8 R8 -0.00001 -0.00335 0.00000 0.02679 9 R9 0.00000 -0.00664 0.00012 0.03002 10 R10 -0.03282 0.14595 -0.00001 0.03051 11 R11 0.00000 0.00681 -0.00002 0.03825 12 R12 -0.00001 0.00500 0.00006 0.03906 13 R13 0.03559 -0.14488 0.00003 0.04689 14 R14 -0.00001 0.00055 0.00013 0.06158 15 R15 -0.00001 -0.00853 -0.00007 0.07569 16 R16 -0.00001 -0.00152 0.00007 0.08417 17 A1 0.07341 0.21110 -0.00010 0.08852 18 A2 -0.00134 -0.12527 0.00003 0.09842 19 A3 -0.01499 0.01041 -0.00008 0.11035 20 A4 -0.01435 -0.03881 0.00010 0.11815 21 A5 0.00743 0.06575 0.00000 0.11944 22 A6 -0.01665 -0.02084 0.00012 0.12528 23 A7 -0.00426 0.00197 0.00005 0.14855 24 A8 0.01562 -0.00645 0.00003 0.15094 25 A9 -0.02250 0.00110 0.00041 0.15859 26 A10 -0.07079 -0.21290 0.00020 0.17446 27 A11 -0.00005 0.10232 -0.00081 0.23016 28 A12 0.01509 0.04778 0.00028 0.29644 29 A13 0.01365 -0.00511 -0.00001 0.37230 30 A14 -0.00759 -0.01020 0.00000 0.37231 31 A15 0.01730 -0.00278 0.00001 0.37232 32 A16 -0.07093 0.22383 0.00001 0.37233 33 A17 -0.00785 0.06959 -0.00002 0.37241 34 A18 0.01375 -0.01334 -0.00003 0.37243 35 A19 0.01527 0.00718 -0.00004 0.37250 36 A20 -0.00040 -0.16399 0.00007 0.37261 37 A21 0.01732 -0.01355 0.00011 0.37294 38 A22 -0.00439 0.01245 -0.00005 0.37339 39 A23 -0.02245 -0.01174 0.00003 0.41939 40 A24 0.01565 -0.00772 0.00109 0.44476 41 A25 0.07352 -0.23352 -0.00067 0.47215 42 A26 0.00744 0.02230 0.00048 0.49306 43 A27 -0.01484 -0.05975 0.000001000.00000 44 A28 -0.01454 0.07708 0.000001000.00000 45 A29 -0.00183 0.06516 0.000001000.00000 46 A30 -0.01663 0.02585 0.000001000.00000 47 D1 0.06256 0.11249 0.000001000.00000 48 D2 0.10194 0.12290 0.000001000.00000 49 D3 0.05742 0.14283 0.000001000.00000 50 D4 0.09679 0.15324 0.000001000.00000 51 D5 -0.00832 -0.11204 0.000001000.00000 52 D6 0.03106 -0.10163 0.000001000.00000 53 D7 -0.00017 0.07004 0.000001000.00000 54 D8 0.03873 -0.06050 0.000001000.00000 55 D9 0.08840 -0.06426 0.000001000.00000 56 D10 -0.08834 0.01698 0.000001000.00000 57 D11 -0.04944 -0.11356 0.000001000.00000 58 D12 0.00023 -0.11732 0.000001000.00000 59 D13 -0.03880 -0.00576 0.000001000.00000 60 D14 0.00010 -0.13631 0.000001000.00000 61 D15 0.04978 -0.14007 0.000001000.00000 62 D16 0.05977 0.11569 0.000001000.00000 63 D17 0.05516 0.19120 0.000001000.00000 64 D18 -0.00989 -0.07839 0.000001000.00000 65 D19 0.02794 0.10377 0.000001000.00000 66 D20 0.02332 0.17928 0.000001000.00000 67 D21 -0.04173 -0.09030 0.000001000.00000 68 D22 0.00028 0.07820 0.000001000.00000 69 D23 0.03898 -0.00673 0.000001000.00000 70 D24 0.08779 0.08697 0.000001000.00000 71 D25 -0.08774 0.00405 0.000001000.00000 72 D26 -0.04904 -0.08088 0.000001000.00000 73 D27 -0.00023 0.01282 0.000001000.00000 74 D28 -0.03871 -0.03364 0.000001000.00000 75 D29 -0.00001 -0.11856 0.000001000.00000 76 D30 0.04880 -0.02487 0.000001000.00000 77 D31 -0.06004 0.12677 0.000001000.00000 78 D32 -0.02833 0.15030 0.000001000.00000 79 D33 0.00985 -0.11370 0.000001000.00000 80 D34 0.04156 -0.09017 0.000001000.00000 81 D35 -0.05495 0.20364 0.000001000.00000 82 D36 -0.02325 0.22717 0.000001000.00000 83 D37 -0.06262 0.12472 0.000001000.00000 84 D38 0.00821 -0.06069 0.000001000.00000 85 D39 -0.05792 0.25697 0.000001000.00000 86 D40 -0.10198 0.10037 0.000001000.00000 87 D41 -0.03115 -0.08504 0.000001000.00000 88 D42 -0.09728 0.23262 0.000001000.00000 RFO step: Lambda0=2.077385640D-06 Lambda=-1.99210535D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00696070 RMS(Int)= 0.00002377 Iteration 2 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62528 -0.00050 0.00000 -0.00009 -0.00008 2.62521 R2 5.94558 0.00000 0.00000 -0.00218 -0.00219 5.94339 R3 2.03343 -0.00004 0.00000 -0.00009 -0.00009 2.03334 R4 2.02973 0.00008 0.00000 0.00015 0.00015 2.02988 R5 2.62668 -0.00060 0.00000 -0.00025 -0.00024 2.62643 R6 2.03302 0.00003 0.00000 -0.00003 -0.00003 2.03299 R7 5.94682 -0.00002 0.00000 -0.00004 -0.00005 5.94677 R8 2.03334 -0.00003 0.00000 0.00005 0.00005 2.03339 R9 2.02999 0.00004 0.00000 0.00006 0.00006 2.03005 R10 2.62320 0.00090 0.00000 0.00106 0.00107 2.62427 R11 2.02988 0.00004 0.00000 0.00003 0.00003 2.02991 R12 2.03324 0.00002 0.00000 0.00010 0.00010 2.03334 R13 2.62499 0.00060 0.00000 0.00051 0.00052 2.62551 R14 2.03306 -0.00001 0.00000 -0.00006 -0.00006 2.03300 R15 2.03036 -0.00008 0.00000 -0.00015 -0.00015 2.03021 R16 2.03312 0.00006 0.00000 0.00023 0.00023 2.03334 A1 1.00645 -0.00029 0.00000 0.00198 0.00198 1.00843 A2 2.07505 0.00017 0.00000 0.00228 0.00225 2.07731 A3 2.07539 0.00003 0.00000 -0.00121 -0.00121 2.07418 A4 2.45132 0.00011 0.00000 0.00604 0.00604 2.45736 A5 1.69805 -0.00002 0.00000 -0.00725 -0.00725 1.69080 A6 1.98744 -0.00007 0.00000 -0.00048 -0.00047 1.98697 A7 2.10391 -0.00009 0.00000 -0.00126 -0.00124 2.10267 A8 2.06153 0.00021 0.00000 0.00094 0.00093 2.06246 A9 2.06310 -0.00014 0.00000 0.00075 0.00074 2.06383 A10 1.00933 0.00030 0.00000 -0.00208 -0.00209 1.00724 A11 2.07932 -0.00030 0.00000 -0.00249 -0.00251 2.07682 A12 2.07375 0.00010 0.00000 0.00042 0.00042 2.07417 A13 2.45845 -0.00016 0.00000 -0.00460 -0.00461 2.45384 A14 1.68955 0.00001 0.00000 0.00708 0.00708 1.69663 A15 1.98562 0.00012 0.00000 0.00041 0.00041 1.98603 A16 1.00676 -0.00046 0.00000 0.00173 0.00172 1.00848 A17 1.69741 0.00004 0.00000 -0.00496 -0.00496 1.69245 A18 2.45013 0.00020 0.00000 0.00450 0.00450 2.45463 A19 2.07461 -0.00002 0.00000 0.00039 0.00039 2.07499 A20 2.07696 0.00032 0.00000 0.00067 0.00067 2.07763 A21 1.98747 -0.00017 0.00000 -0.00069 -0.00069 1.98678 A22 2.10073 0.00024 0.00000 0.00137 0.00139 2.10212 A23 2.06275 0.00009 0.00000 -0.00016 -0.00017 2.06258 A24 2.06459 -0.00030 0.00000 -0.00023 -0.00024 2.06435 A25 1.00989 0.00015 0.00000 -0.00179 -0.00179 1.00810 A26 1.68816 0.00007 0.00000 0.00749 0.00749 1.69565 A27 2.45908 -0.00012 0.00000 -0.00441 -0.00442 2.45466 A28 2.07281 0.00002 0.00000 0.00115 0.00115 2.07396 A29 2.08089 -0.00015 0.00000 -0.00303 -0.00305 2.07784 A30 1.98531 0.00005 0.00000 -0.00006 -0.00005 1.98526 D1 0.76526 -0.00028 0.00000 -0.00308 -0.00308 0.76218 D2 -2.02107 -0.00017 0.00000 -0.00459 -0.00459 -2.02567 D3 3.10167 -0.00025 0.00000 0.00365 0.00366 3.10533 D4 0.31534 -0.00013 0.00000 0.00214 0.00215 0.31749 D5 -0.62656 -0.00002 0.00000 0.00456 0.00456 -0.62200 D6 2.87030 0.00009 0.00000 0.00305 0.00304 2.87334 D7 -3.13423 -0.00016 0.00000 -0.01064 -0.01064 3.13832 D8 1.05672 -0.00011 0.00000 -0.00751 -0.00750 1.04921 D9 -1.42166 -0.00017 0.00000 -0.01567 -0.01566 -1.43732 D10 1.44631 -0.00006 0.00000 -0.01375 -0.01376 1.43255 D11 -0.64593 -0.00001 0.00000 -0.01061 -0.01062 -0.65656 D12 -3.12431 -0.00007 0.00000 -0.01878 -0.01878 3.14009 D13 -1.04462 -0.00004 0.00000 -0.00777 -0.00777 -1.05238 D14 -3.13686 0.00001 0.00000 -0.00463 -0.00463 -3.14149 D15 0.66795 -0.00005 0.00000 -0.01280 -0.01279 0.65516 D16 -0.76173 -0.00003 0.00000 -0.00263 -0.00264 -0.76437 D17 -3.10566 0.00001 0.00000 0.00236 0.00235 -3.10331 D18 0.62168 0.00011 0.00000 0.00529 0.00529 0.62697 D19 2.02429 -0.00008 0.00000 -0.00109 -0.00108 2.02320 D20 -0.31964 -0.00004 0.00000 0.00391 0.00391 -0.31574 D21 -2.87549 0.00006 0.00000 0.00684 0.00684 -2.86865 D22 -3.13857 0.00002 0.00000 -0.00609 -0.00609 3.13852 D23 -1.04956 0.00007 0.00000 -0.00274 -0.00275 -1.05230 D24 1.43791 0.00011 0.00000 -0.00702 -0.00703 1.43088 D25 -1.42894 -0.00005 0.00000 -0.01047 -0.01046 -1.43941 D26 0.66007 -0.00001 0.00000 -0.00712 -0.00712 0.65295 D27 -3.13565 0.00003 0.00000 -0.01140 -0.01140 3.13614 D28 1.05203 -0.00003 0.00000 -0.00241 -0.00240 1.04962 D29 3.14104 0.00002 0.00000 0.00094 0.00094 -3.14120 D30 -0.65468 0.00006 0.00000 -0.00333 -0.00334 -0.65802 D31 0.76576 -0.00013 0.00000 -0.00449 -0.00449 0.76127 D32 -2.01944 -0.00016 0.00000 -0.00750 -0.00750 -2.02694 D33 -0.62598 0.00010 0.00000 0.00139 0.00139 -0.62459 D34 2.87201 0.00007 0.00000 -0.00162 -0.00162 2.87039 D35 3.10014 -0.00008 0.00000 0.00094 0.00094 3.10108 D36 0.31494 -0.00011 0.00000 -0.00207 -0.00207 0.31287 D37 -0.76250 -0.00016 0.00000 -0.00157 -0.00157 -0.76407 D38 0.62010 0.00003 0.00000 0.00657 0.00657 0.62666 D39 -3.10676 -0.00009 0.00000 0.00299 0.00298 -3.10378 D40 2.02233 -0.00005 0.00000 0.00146 0.00146 2.02380 D41 -2.87826 0.00013 0.00000 0.00959 0.00960 -2.86866 D42 -0.32193 0.00001 0.00000 0.00602 0.00601 -0.31591 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.020202 0.001800 NO RMS Displacement 0.006963 0.001200 NO Predicted change in Energy=-8.951426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549162 0.271094 -0.010946 2 6 0 1.014162 -0.982644 -0.278886 3 6 0 -0.093715 -1.113750 -1.107801 4 6 0 0.092686 1.111219 1.109795 5 6 0 -1.013503 0.983807 0.279967 6 6 0 -1.549161 -0.269028 0.008315 7 1 0 2.386180 0.348772 0.660724 8 1 0 1.241547 -1.787140 0.398207 9 1 0 -1.238498 1.791406 -0.394231 10 1 0 -1.550750 -1.011266 0.785031 11 1 0 -2.384598 -0.345170 -0.665495 12 1 0 1.545564 1.012832 -0.787894 13 1 0 -0.510300 -2.092395 -1.270716 14 1 0 -0.190580 -0.455616 -1.951307 15 1 0 0.189742 0.449589 1.950447 16 1 0 0.512062 2.088289 1.274788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389200 0.000000 3 C 2.412453 1.389849 0.000000 4 C 2.020691 2.676157 3.146898 0.000000 5 C 2.675788 2.879353 2.677995 1.388705 0.000000 6 C 3.145109 2.676258 2.019306 2.411224 1.389360 7 H 1.075999 2.130250 3.378836 2.458273 3.479380 8 H 2.120934 1.075812 2.122366 3.197924 3.574545 9 H 3.198328 3.575351 3.203068 2.120566 1.075817 10 H 3.447823 2.776961 2.390872 2.703941 2.126979 11 H 4.035181 3.479571 2.456521 3.377819 2.130724 12 H 1.074167 2.126829 2.704057 2.392020 2.773083 13 H 3.378533 2.130554 1.076025 4.036529 3.481501 14 H 2.705515 2.127476 1.074255 3.450443 2.779878 15 H 2.393104 2.775048 3.446340 1.074183 2.126897 16 H 2.455786 3.478022 4.036924 1.075995 2.129999 6 7 8 9 10 6 C 0.000000 7 H 4.036610 0.000000 8 H 3.200739 2.437461 0.000000 9 H 2.122250 4.041338 4.425445 0.000000 10 H 1.074340 4.167082 2.923787 3.056654 0.000000 11 H 1.075999 5.000074 4.044709 2.439690 1.800837 12 H 3.443027 1.801695 3.055995 2.917558 4.019729 13 H 2.457604 4.251982 2.438740 4.047519 2.545087 14 H 2.391793 3.756253 3.056821 2.927751 3.105858 15 H 2.704084 2.549096 2.918681 3.055791 2.553744 16 H 3.377801 2.629698 4.039739 2.436847 3.755303 11 12 13 14 15 11 H 0.000000 12 H 4.159967 0.000000 13 H 2.632885 3.755280 0.000000 14 H 2.545432 2.554225 1.801241 0.000000 15 H 3.755266 3.107090 4.162648 4.023397 0.000000 16 H 4.251713 2.545464 5.000293 4.168075 1.801595 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 -0.966507 -1.213525 -0.258493 2 6 0 -1.412361 -0.012130 0.277920 3 6 0 -0.987068 1.198838 -0.255339 4 6 0 0.986866 -1.197520 0.258489 5 6 0 1.412775 0.010601 -0.277745 6 6 0 0.966586 1.213616 0.255162 7 1 0 -1.283947 -2.136838 0.193723 8 1 0 -1.804514 -0.017667 1.279697 9 1 0 1.806068 0.011422 -1.279095 10 1 0 0.812821 1.284934 1.316047 11 1 0 1.283009 2.135939 -0.199779 12 1 0 -0.809364 -1.280889 -1.318966 13 1 0 -1.319110 2.114992 0.200994 14 1 0 -0.835572 1.273200 -1.316255 15 1 0 0.832147 -1.268735 1.319083 16 1 0 1.316714 -2.115638 -0.195412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921075 4.0339512 2.4722428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7753413548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320330 A.U. after 11 cycles Convg = 0.6912D-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 0.000107742 -0.000439923 -0.000225042 2 6 0.000025912 0.000240132 -0.000152843 3 6 0.000057670 0.000181420 0.000257820 4 6 0.000149165 0.000283758 0.000232647 5 6 -0.000032641 0.000132637 -0.000046852 6 6 -0.000164150 -0.000523789 -0.000075805 7 1 -0.000081353 0.000043121 0.000069455 8 1 -0.000074394 -0.000069746 -0.000037608 9 1 -0.000034897 -0.000101663 -0.000120003 10 1 0.000007479 0.000049158 0.000001987 11 1 0.000009384 0.000105644 -0.000043928 12 1 0.000069765 0.000060152 0.000005939 13 1 -0.000036817 0.000019978 0.000063834 14 1 0.000005532 0.000027805 0.000008963 15 1 0.000079646 -0.000031926 -0.000007824 16 1 -0.000088043 0.000023241 0.000069262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523789 RMS 0.000146305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000375793 RMS 0.000121443 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 37 38 39 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15995 0.00754 0.01077 0.01376 0.01956 Eigenvalues --- 0.02118 0.02313 0.02656 0.02954 0.03068 Eigenvalues --- 0.03829 0.03927 0.04674 0.06189 0.07572 Eigenvalues --- 0.08469 0.08801 0.09799 0.10957 0.11809 Eigenvalues --- 0.11945 0.12533 0.14877 0.15105 0.16023 Eigenvalues --- 0.17612 0.23524 0.29630 0.37230 0.37231 Eigenvalues --- 0.37232 0.37233 0.37241 0.37243 0.37251 Eigenvalues --- 0.37265 0.37303 0.37342 0.41947 0.44911 Eigenvalues --- 0.47510 0.492621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D42 A25 A16 A10 1 0.23622 0.23357 -0.23047 0.22016 -0.21025 A1 D36 D35 D17 D20 1 0.20672 0.19841 0.19687 0.18219 0.18051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03556 0.15470 -0.00052 -0.15995 2 R2 -0.65135 0.08144 0.00009 0.00754 3 R3 -0.00001 0.00186 0.00011 0.01077 4 R4 -0.00001 0.00727 0.00007 0.01376 5 R5 -0.03280 -0.15702 -0.00002 0.01956 6 R6 -0.00001 0.00010 0.00000 0.02118 7 R7 0.65059 -0.04977 -0.00001 0.02313 8 R8 -0.00001 -0.00347 0.00001 0.02656 9 R9 -0.00001 -0.00692 -0.00001 0.02954 10 R10 -0.03292 0.14914 0.00007 0.03068 11 R11 -0.00001 0.00654 0.00000 0.03829 12 R12 -0.00001 0.00553 0.00005 0.03927 13 R13 0.03539 -0.14836 0.00000 0.04674 14 R14 -0.00001 0.00035 0.00009 0.06189 15 R15 -0.00001 -0.00866 -0.00003 0.07572 16 R16 -0.00001 -0.00157 0.00007 0.08469 17 A1 0.07340 0.20672 -0.00006 0.08801 18 A2 -0.00171 -0.13104 0.00009 0.09799 19 A3 -0.01466 0.01514 0.00010 0.10957 20 A4 -0.01447 -0.04788 -0.00003 0.11809 21 A5 0.00735 0.08062 -0.00001 0.11945 22 A6 -0.01662 -0.02188 0.00007 0.12533 23 A7 -0.00437 0.00232 -0.00001 0.14877 24 A8 0.01566 -0.00564 0.00001 0.15105 25 A9 -0.02237 0.00315 0.00014 0.16023 26 A10 -0.07083 -0.21025 0.00005 0.17612 27 A11 -0.00019 0.10851 -0.00071 0.23524 28 A12 0.01533 0.04795 0.00019 0.29630 29 A13 0.01353 0.00345 0.00001 0.37230 30 A14 -0.00777 -0.02414 0.00000 0.37231 31 A15 0.01731 -0.00375 -0.00001 0.37232 32 A16 -0.07082 0.22016 0.00000 0.37233 33 A17 -0.00763 0.08486 -0.00001 0.37241 34 A18 0.01364 -0.02434 -0.00001 0.37243 35 A19 0.01513 0.01418 0.00000 0.37251 36 A20 -0.00023 -0.17152 0.00001 0.37265 37 A21 0.01731 -0.01391 0.00006 0.37303 38 A22 -0.00423 0.01629 -0.00004 0.37342 39 A23 -0.02242 -0.01101 -0.00002 0.41947 40 A24 0.01557 -0.00539 0.00034 0.44911 41 A25 0.07348 -0.23047 -0.00049 0.47510 42 A26 0.00747 0.00504 0.00015 0.49262 43 A27 -0.01454 -0.04087 0.000001000.00000 44 A28 -0.01492 0.07531 0.000001000.00000 45 A29 -0.00158 0.06916 0.000001000.00000 46 A30 -0.01665 0.02357 0.000001000.00000 47 D1 0.06257 0.12084 0.000001000.00000 48 D2 0.10186 0.12078 0.000001000.00000 49 D3 0.05768 0.14139 0.000001000.00000 50 D4 0.09696 0.14132 0.000001000.00000 51 D5 -0.00825 -0.11824 0.000001000.00000 52 D6 0.03104 -0.11830 0.000001000.00000 53 D7 0.00016 0.07788 0.000001000.00000 54 D8 0.03879 -0.05892 0.000001000.00000 55 D9 0.08844 -0.05283 0.000001000.00000 56 D10 -0.08834 0.03358 0.000001000.00000 57 D11 -0.04970 -0.10321 0.000001000.00000 58 D12 -0.00006 -0.09712 0.000001000.00000 59 D13 -0.03869 -0.00306 0.000001000.00000 60 D14 -0.00006 -0.13986 0.000001000.00000 61 D15 0.04958 -0.13377 0.000001000.00000 62 D16 0.05982 0.11541 0.000001000.00000 63 D17 0.05493 0.18219 0.000001000.00000 64 D18 -0.00989 -0.09482 0.000001000.00000 65 D19 0.02805 0.11373 0.000001000.00000 66 D20 0.02316 0.18051 0.000001000.00000 67 D21 -0.04167 -0.09650 0.000001000.00000 68 D22 -0.00009 0.09366 0.000001000.00000 69 D23 0.03877 0.00631 0.000001000.00000 70 D24 0.08769 0.11257 0.000001000.00000 71 D25 -0.08775 0.03024 0.000001000.00000 72 D26 -0.04889 -0.05711 0.000001000.00000 73 D27 0.00004 0.04915 0.000001000.00000 74 D28 -0.03881 -0.02492 0.000001000.00000 75 D29 0.00005 -0.11227 0.000001000.00000 76 D30 0.04897 -0.00601 0.000001000.00000 77 D31 -0.05987 0.13181 0.000001000.00000 78 D32 -0.02805 0.13336 0.000001000.00000 79 D33 0.00989 -0.12286 0.000001000.00000 80 D34 0.04171 -0.12132 0.000001000.00000 81 D35 -0.05505 0.19687 0.000001000.00000 82 D36 -0.02323 0.19841 0.000001000.00000 83 D37 -0.06250 0.12642 0.000001000.00000 84 D38 0.00827 -0.07794 0.000001000.00000 85 D39 -0.05764 0.23622 0.000001000.00000 86 D40 -0.10188 0.12377 0.000001000.00000 87 D41 -0.03111 -0.08059 0.000001000.00000 88 D42 -0.09702 0.23357 0.000001000.00000 RFO step: Lambda0=1.685336944D-06 Lambda=-6.42745108D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213608 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 -0.00038 0.00000 0.00006 0.00006 2.62526 R2 5.94339 0.00010 0.00000 0.00195 0.00195 5.94534 R3 2.03334 -0.00002 0.00000 -0.00003 -0.00003 2.03332 R4 2.02988 0.00004 0.00000 0.00013 0.00013 2.03001 R5 2.62643 -0.00025 0.00000 -0.00170 -0.00170 2.62473 R6 2.03299 0.00001 0.00000 0.00006 0.00006 2.03305 R7 5.94677 -0.00001 0.00000 -0.00184 -0.00184 5.94493 R8 2.03339 -0.00001 0.00000 -0.00006 -0.00006 2.03334 R9 2.03005 0.00001 0.00000 -0.00001 -0.00001 2.03004 R10 2.62427 0.00030 0.00000 0.00181 0.00181 2.62608 R11 2.02991 0.00002 0.00000 0.00013 0.00013 2.03004 R12 2.03334 0.00000 0.00000 0.00004 0.00004 2.03337 R13 2.62551 0.00033 0.00000 -0.00001 -0.00001 2.62550 R14 2.03300 0.00001 0.00000 0.00003 0.00003 2.03303 R15 2.03021 -0.00003 0.00000 -0.00014 -0.00014 2.03007 R16 2.03334 0.00001 0.00000 0.00001 0.00001 2.03336 A1 1.00843 -0.00027 0.00000 -0.00017 -0.00017 1.00826 A2 2.07731 0.00018 0.00000 -0.00053 -0.00053 2.07677 A3 2.07418 0.00000 0.00000 -0.00001 -0.00001 2.07417 A4 2.45736 0.00004 0.00000 -0.00230 -0.00230 2.45505 A5 1.69080 0.00006 0.00000 0.00308 0.00308 1.69388 A6 1.98697 -0.00008 0.00000 -0.00024 -0.00024 1.98673 A7 2.10267 0.00001 0.00000 -0.00017 -0.00017 2.10249 A8 2.06246 0.00013 0.00000 0.00041 0.00041 2.06288 A9 2.06383 -0.00016 0.00000 -0.00090 -0.00090 2.06294 A10 1.00724 0.00028 0.00000 0.00118 0.00118 1.00842 A11 2.07682 -0.00022 0.00000 -0.00001 -0.00001 2.07680 A12 2.07417 0.00008 0.00000 0.00006 0.00006 2.07423 A13 2.45384 -0.00012 0.00000 0.00095 0.00095 2.45479 A14 1.69663 -0.00004 0.00000 -0.00169 -0.00169 1.69494 A15 1.98603 0.00010 0.00000 0.00006 0.00006 1.98609 A16 1.00848 -0.00034 0.00000 -0.00077 -0.00077 1.00771 A17 1.69245 0.00004 0.00000 0.00099 0.00099 1.69344 A18 2.45463 0.00013 0.00000 0.00038 0.00038 2.45501 A19 2.07499 -0.00005 0.00000 -0.00029 -0.00029 2.07471 A20 2.07763 0.00023 0.00000 0.00030 0.00030 2.07793 A21 1.98678 -0.00010 0.00000 -0.00060 -0.00060 1.98618 A22 2.10212 0.00013 0.00000 0.00046 0.00046 2.10258 A23 2.06258 0.00008 0.00000 0.00026 0.00026 2.06283 A24 2.06435 -0.00021 0.00000 -0.00155 -0.00155 2.06279 A25 1.00810 0.00021 0.00000 -0.00031 -0.00031 1.00779 A26 1.69565 0.00001 0.00000 -0.00157 -0.00157 1.69409 A27 2.45466 -0.00012 0.00000 0.00010 0.00010 2.45476 A28 2.07396 0.00005 0.00000 0.00027 0.00026 2.07423 A29 2.07784 -0.00019 0.00000 0.00035 0.00035 2.07819 A30 1.98526 0.00009 0.00000 0.00069 0.00069 1.98595 D1 0.76218 -0.00015 0.00000 -0.00013 -0.00013 0.76205 D2 -2.02567 -0.00006 0.00000 0.00212 0.00212 -2.02355 D3 3.10533 -0.00020 0.00000 -0.00272 -0.00272 3.10262 D4 0.31749 -0.00012 0.00000 -0.00048 -0.00048 0.31702 D5 -0.62200 -0.00005 0.00000 -0.00422 -0.00422 -0.62622 D6 2.87334 0.00003 0.00000 -0.00198 -0.00198 2.87137 D7 3.13832 0.00001 0.00000 0.00352 0.00352 -3.14135 D8 1.04921 0.00000 0.00000 0.00211 0.00211 1.05132 D9 -1.43732 0.00000 0.00000 0.00368 0.00368 -1.43364 D10 1.43255 0.00005 0.00000 0.00351 0.00351 1.43605 D11 -0.65656 0.00004 0.00000 0.00209 0.00209 -0.65447 D12 3.14009 0.00004 0.00000 0.00367 0.00367 -3.13942 D13 -1.05238 0.00003 0.00000 0.00152 0.00152 -1.05086 D14 -3.14149 0.00002 0.00000 0.00011 0.00011 -3.14138 D15 0.65516 0.00001 0.00000 0.00169 0.00169 0.65684 D16 -0.76437 -0.00006 0.00000 0.00187 0.00187 -0.76250 D17 -3.10331 -0.00003 0.00000 0.00054 0.00054 -3.10277 D18 0.62697 0.00003 0.00000 0.00031 0.00031 0.62728 D19 2.02320 -0.00009 0.00000 -0.00012 -0.00011 2.02309 D20 -0.31574 -0.00006 0.00000 -0.00145 -0.00145 -0.31718 D21 -2.86865 0.00000 0.00000 -0.00167 -0.00167 -2.87032 D22 3.13852 0.00004 0.00000 0.00200 0.00200 3.14052 D23 -1.05230 0.00003 0.00000 0.00118 0.00118 -1.05113 D24 1.43088 0.00011 0.00000 0.00256 0.00256 1.43344 D25 -1.43941 0.00006 0.00000 0.00288 0.00288 -1.43652 D26 0.65295 0.00004 0.00000 0.00206 0.00206 0.65501 D27 3.13614 0.00012 0.00000 0.00344 0.00344 3.13958 D28 1.04962 -0.00001 0.00000 0.00107 0.00107 1.05069 D29 -3.14120 -0.00002 0.00000 0.00025 0.00025 -3.14095 D30 -0.65802 0.00005 0.00000 0.00163 0.00163 -0.65639 D31 0.76127 -0.00006 0.00000 0.00189 0.00189 0.76316 D32 -2.02694 -0.00004 0.00000 0.00485 0.00485 -2.02209 D33 -0.62459 0.00007 0.00000 0.00085 0.00085 -0.62374 D34 2.87039 0.00010 0.00000 0.00381 0.00381 2.87419 D35 3.10108 -0.00005 0.00000 0.00211 0.00211 3.10319 D36 0.31287 -0.00002 0.00000 0.00507 0.00507 0.31794 D37 -0.76407 -0.00012 0.00000 0.00053 0.00053 -0.76353 D38 0.62666 0.00000 0.00000 -0.00201 -0.00201 0.62466 D39 -3.10378 -0.00007 0.00000 0.00059 0.00059 -3.10319 D40 2.02380 -0.00008 0.00000 -0.00207 -0.00207 2.02173 D41 -2.86866 0.00003 0.00000 -0.00461 -0.00461 -2.87327 D42 -0.31591 -0.00004 0.00000 -0.00201 -0.00201 -0.31793 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007225 0.001800 NO RMS Displacement 0.002136 0.001200 NO Predicted change in Energy=-2.370429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549277 0.270619 -0.010088 2 6 0 1.014081 -0.982641 -0.280015 3 6 0 -0.093664 -1.111869 -1.107893 4 6 0 0.093221 1.112328 1.109054 5 6 0 -1.014134 0.983051 0.279470 6 6 0 -1.549975 -0.270145 0.009886 7 1 0 2.385141 0.346728 0.663175 8 1 0 1.239986 -1.788224 0.396334 9 1 0 -1.238364 1.788099 -0.398054 10 1 0 -1.549635 -1.012001 0.786866 11 1 0 -2.385412 -0.347647 -0.663781 12 1 0 1.548692 1.012599 -0.786911 13 1 0 -0.510777 -2.090049 -1.272053 14 1 0 -0.190927 -0.452276 -1.950207 15 1 0 0.191085 0.451474 1.950307 16 1 0 0.511405 2.089954 1.273909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389229 0.000000 3 C 2.411578 1.388950 0.000000 4 C 2.020162 2.677012 3.145924 0.000000 5 C 2.676281 2.879345 2.675955 1.389661 0.000000 6 C 3.146139 2.676953 2.019597 2.412363 1.389353 7 H 1.075986 2.129939 3.377672 2.457204 3.479542 8 H 2.121244 1.075846 2.121032 3.199413 3.574169 9 H 3.197531 3.572736 3.197503 2.121593 1.075834 10 H 3.447246 2.777001 2.391639 2.704728 2.127074 11 H 4.036254 3.479518 2.456294 3.379067 2.130935 12 H 1.074238 2.126907 2.704390 2.392284 2.775989 13 H 3.377741 2.129714 1.075996 4.036050 3.479157 14 H 2.704616 2.126705 1.074251 3.447869 2.776561 15 H 2.391767 2.776391 3.446406 1.074250 2.127634 16 H 2.456788 3.479685 4.036182 1.076015 2.131059 6 7 8 9 10 6 C 0.000000 7 H 4.036392 0.000000 8 H 3.199654 2.437336 0.000000 9 H 2.121293 4.041478 4.423048 0.000000 10 H 1.074266 4.164602 2.921818 3.056384 0.000000 11 H 1.076006 5.000115 4.042600 2.438799 1.801184 12 H 3.447035 1.801605 3.056137 2.918953 4.021866 13 H 2.456695 4.250804 2.437167 4.041446 2.545694 14 H 2.392101 3.755570 3.055900 2.919859 3.106597 15 H 2.705043 2.545892 2.920834 3.056909 2.554498 16 H 3.378921 2.631106 4.042429 2.438907 3.755958 11 12 13 14 15 11 H 0.000000 12 H 4.164445 0.000000 13 H 2.630630 3.755422 0.000000 14 H 2.545899 2.554484 1.801249 0.000000 15 H 3.756380 3.106496 4.163599 4.022028 0.000000 16 H 4.253010 2.546299 4.999920 4.165469 1.801315 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 -0.977717 -1.204976 -0.256950 2 6 0 -1.412772 0.001282 0.277493 3 6 0 -0.975315 1.206601 -0.256379 4 6 0 0.975929 -1.207059 0.257167 5 6 0 1.412462 -0.001200 -0.278091 6 6 0 0.978039 1.205302 0.256633 7 1 0 -1.302875 -2.124327 0.197815 8 1 0 -1.804457 0.001460 1.279504 9 1 0 1.802192 -0.001676 -1.280851 10 1 0 0.824174 1.276559 1.317432 11 1 0 1.301930 2.125346 -0.197683 12 1 0 -0.823545 -1.276208 -1.317677 13 1 0 -1.298676 2.126475 0.198634 14 1 0 -0.821923 1.278276 -1.317204 15 1 0 0.820986 -1.277937 1.317818 16 1 0 1.298435 -2.127662 -0.197024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916028 4.0345519 2.4723485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7777737833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321210 A.U. after 11 cycles Convg = 0.3592D-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 0.000185286 -0.000020372 -0.000055751 2 6 0.000059855 0.000089551 0.000371191 3 6 -0.000173805 -0.000197933 -0.000413582 4 6 -0.000186335 -0.000100370 -0.000221032 5 6 0.000286054 -0.000011129 0.000170390 6 6 0.000079287 -0.000094510 0.000079386 7 1 0.000001817 0.000056874 0.000015345 8 1 0.000030435 -0.000013608 -0.000011128 9 1 -0.000064485 0.000057122 0.000074014 10 1 -0.000018470 0.000014284 0.000017290 11 1 0.000037907 0.000115108 -0.000024018 12 1 0.000020033 0.000050034 0.000035653 13 1 -0.000047077 -0.000006503 0.000010044 14 1 -0.000067429 0.000033061 0.000011761 15 1 -0.000082691 0.000023091 0.000020902 16 1 -0.000060384 0.000005301 -0.000080463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413582 RMS 0.000122288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000478179 RMS 0.000078675 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 37 38 39 40 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15737 0.00683 0.00951 0.01465 0.02021 Eigenvalues --- 0.02175 0.02330 0.02782 0.02954 0.03291 Eigenvalues --- 0.03844 0.03903 0.04661 0.06125 0.07584 Eigenvalues --- 0.08443 0.08815 0.09685 0.10938 0.11817 Eigenvalues --- 0.11948 0.12535 0.14868 0.15095 0.16251 Eigenvalues --- 0.17720 0.23357 0.29663 0.37231 0.37232 Eigenvalues --- 0.37233 0.37233 0.37242 0.37243 0.37252 Eigenvalues --- 0.37266 0.37307 0.37343 0.41948 0.45778 Eigenvalues --- 0.48702 0.497401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 A16 A10 1 0.23160 -0.22852 -0.22344 -0.21869 0.21264 A1 D35 D36 A20 D20 1 -0.20179 -0.20001 -0.19317 0.17732 -0.17556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03543 -0.15770 0.00004 -0.15737 2 R2 -0.65142 -0.09176 0.00001 0.00683 3 R3 -0.00001 -0.00256 -0.00001 0.00951 4 R4 0.00000 -0.00764 -0.00001 0.01465 5 R5 -0.03282 0.14890 0.00002 0.02021 6 R6 -0.00001 -0.00024 0.00004 0.02175 7 R7 0.65052 0.04982 -0.00002 0.02330 8 R8 -0.00001 0.00281 -0.00003 0.02782 9 R9 0.00000 0.00657 -0.00005 0.02954 10 R10 -0.03291 -0.14129 -0.00011 0.03291 11 R11 0.00000 -0.00637 0.00000 0.03844 12 R12 -0.00001 -0.00513 0.00006 0.03903 13 R13 0.03547 0.15044 0.00003 0.04661 14 R14 -0.00001 -0.00057 0.00004 0.06125 15 R15 0.00000 0.00891 0.00004 0.07584 16 R16 -0.00001 0.00198 0.00002 0.08443 17 A1 0.07343 -0.20179 -0.00005 0.08815 18 A2 -0.00156 0.13471 0.00003 0.09685 19 A3 -0.01485 -0.01876 -0.00003 0.10938 20 A4 -0.01445 0.04660 -0.00001 0.11817 21 A5 0.00742 -0.08428 -0.00003 0.11948 22 A6 -0.01665 0.02243 -0.00005 0.12535 23 A7 -0.00433 -0.00640 -0.00003 0.14868 24 A8 0.01567 0.00833 -0.00001 0.15095 25 A9 -0.02251 -0.00319 -0.00013 0.16251 26 A10 -0.07082 0.21264 -0.00005 0.17720 27 A11 -0.00017 -0.11238 -0.00007 0.23357 28 A12 0.01530 -0.04845 0.00001 0.29663 29 A13 0.01357 -0.00548 0.00000 0.37231 30 A14 -0.00774 0.02716 0.00001 0.37232 31 A15 0.01732 0.00498 0.00001 0.37233 32 A16 -0.07083 -0.21869 0.00001 0.37233 33 A17 -0.00767 -0.08805 -0.00003 0.37242 34 A18 0.01363 0.02296 0.00000 0.37243 35 A19 0.01513 -0.01367 -0.00002 0.37252 36 A20 -0.00016 0.17732 0.00000 0.37266 37 A21 0.01729 0.01210 0.00002 0.37307 38 A22 -0.00432 -0.01743 -0.00001 0.37343 39 A23 -0.02252 0.01191 0.00001 0.41948 40 A24 0.01565 0.00309 -0.00039 0.45778 41 A25 0.07346 0.23160 0.00040 0.48702 42 A26 0.00741 -0.00108 -0.00042 0.49740 43 A27 -0.01454 0.03310 0.000001000.00000 44 A28 -0.01480 -0.07229 0.000001000.00000 45 A29 -0.00155 -0.06935 0.000001000.00000 46 A30 -0.01664 -0.02321 0.000001000.00000 47 D1 0.06247 -0.12254 0.000001000.00000 48 D2 0.10188 -0.11802 0.000001000.00000 49 D3 0.05754 -0.14528 0.000001000.00000 50 D4 0.09696 -0.14076 0.000001000.00000 51 D5 -0.00833 0.11480 0.000001000.00000 52 D6 0.03109 0.11932 0.000001000.00000 53 D7 0.00004 -0.07240 0.000001000.00000 54 D8 0.03874 0.06439 0.000001000.00000 55 D9 0.08835 0.06292 0.000001000.00000 56 D10 -0.08832 -0.04104 0.000001000.00000 57 D11 -0.04962 0.09575 0.000001000.00000 58 D12 -0.00001 0.09429 0.000001000.00000 59 D13 -0.03870 0.00434 0.000001000.00000 60 D14 0.00000 0.14113 0.000001000.00000 61 D15 0.04961 0.13966 0.000001000.00000 62 D16 0.05985 -0.10736 0.000001000.00000 63 D17 0.05500 -0.17333 0.000001000.00000 64 D18 -0.00985 0.10913 0.000001000.00000 65 D19 0.02804 -0.10958 0.000001000.00000 66 D20 0.02320 -0.17556 0.000001000.00000 67 D21 -0.04166 0.10691 0.000001000.00000 68 D22 -0.00001 -0.08872 0.000001000.00000 69 D23 0.03880 0.00079 0.000001000.00000 70 D24 0.08774 -0.11942 0.000001000.00000 71 D25 -0.08775 -0.02761 0.000001000.00000 72 D26 -0.04893 0.06190 0.000001000.00000 73 D27 0.00001 -0.05831 0.000001000.00000 74 D28 -0.03879 0.03329 0.000001000.00000 75 D29 0.00003 0.12279 0.000001000.00000 76 D30 0.04897 0.00258 0.000001000.00000 77 D31 -0.05991 -0.13154 0.000001000.00000 78 D32 -0.02809 -0.12470 0.000001000.00000 79 D33 0.00985 0.12664 0.000001000.00000 80 D34 0.04167 0.13348 0.000001000.00000 81 D35 -0.05507 -0.20001 0.000001000.00000 82 D36 -0.02325 -0.19317 0.000001000.00000 83 D37 -0.06246 -0.12259 0.000001000.00000 84 D38 0.00834 0.08639 0.000001000.00000 85 D39 -0.05760 -0.22344 0.000001000.00000 86 D40 -0.10189 -0.12767 0.000001000.00000 87 D41 -0.03109 0.08131 0.000001000.00000 88 D42 -0.09703 -0.22852 0.000001000.00000 RFO step: Lambda0=8.451624664D-09 Lambda=-2.03450841D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056408 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 0.00012 0.00000 0.00026 0.00026 2.62553 R2 5.94534 0.00003 0.00000 0.00034 0.00034 5.94568 R3 2.03332 0.00002 0.00000 0.00004 0.00004 2.03336 R4 2.03001 0.00001 0.00000 0.00000 0.00000 2.03001 R5 2.62473 0.00044 0.00000 0.00083 0.00083 2.62556 R6 2.03305 0.00001 0.00000 0.00001 0.00001 2.03307 R7 5.94493 0.00005 0.00000 0.00174 0.00174 5.94667 R8 2.03334 0.00002 0.00000 0.00003 0.00003 2.03336 R9 2.03004 0.00002 0.00000 0.00001 0.00001 2.03006 R10 2.62608 -0.00048 0.00000 -0.00083 -0.00083 2.62525 R11 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R12 2.03337 -0.00003 0.00000 -0.00006 -0.00006 2.03331 R13 2.62550 -0.00012 0.00000 -0.00021 -0.00021 2.62528 R14 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R15 2.03007 0.00000 0.00000 0.00001 0.00001 2.03008 R16 2.03336 -0.00002 0.00000 -0.00006 -0.00006 2.03330 A1 1.00826 -0.00005 0.00000 -0.00037 -0.00037 1.00790 A2 2.07677 0.00004 0.00000 0.00010 0.00010 2.07687 A3 2.07417 0.00003 0.00000 0.00061 0.00061 2.07478 A4 2.45505 -0.00002 0.00000 -0.00028 -0.00028 2.45477 A5 1.69388 0.00005 0.00000 0.00006 0.00006 1.69394 A6 1.98673 -0.00004 0.00000 -0.00011 -0.00011 1.98662 A7 2.10249 0.00010 0.00000 0.00081 0.00080 2.10330 A8 2.06288 -0.00005 0.00000 -0.00033 -0.00033 2.06255 A9 2.06294 -0.00003 0.00000 -0.00016 -0.00016 2.06278 A10 1.00842 -0.00005 0.00000 -0.00055 -0.00055 1.00788 A11 2.07680 0.00003 0.00000 0.00030 0.00030 2.07710 A12 2.07423 0.00002 0.00000 0.00046 0.00045 2.07469 A13 2.45479 -0.00002 0.00000 -0.00032 -0.00032 2.45448 A14 1.69494 0.00001 0.00000 -0.00044 -0.00044 1.69450 A15 1.98609 -0.00001 0.00000 0.00023 0.00023 1.98633 A16 1.00771 0.00003 0.00000 -0.00002 -0.00002 1.00769 A17 1.69344 -0.00001 0.00000 0.00052 0.00052 1.69396 A18 2.45501 -0.00001 0.00000 -0.00059 -0.00059 2.45442 A19 2.07471 -0.00001 0.00000 -0.00023 -0.00023 2.07448 A20 2.07793 -0.00004 0.00000 -0.00046 -0.00046 2.07747 A21 1.98618 0.00004 0.00000 0.00044 0.00044 1.98662 A22 2.10258 -0.00003 0.00000 0.00001 0.00001 2.10259 A23 2.06283 0.00000 0.00000 -0.00011 -0.00011 2.06272 A24 2.06279 0.00004 0.00000 0.00029 0.00029 2.06309 A25 1.00779 0.00003 0.00000 0.00012 0.00012 1.00791 A26 1.69409 -0.00001 0.00000 -0.00005 -0.00005 1.69404 A27 2.45476 -0.00002 0.00000 0.00029 0.00029 2.45505 A28 2.07423 0.00002 0.00000 -0.00017 -0.00017 2.07405 A29 2.07819 -0.00006 0.00000 -0.00043 -0.00043 2.07775 A30 1.98595 0.00003 0.00000 0.00021 0.00021 1.98616 D1 0.76205 0.00006 0.00000 0.00077 0.00077 0.76282 D2 -2.02355 0.00000 0.00000 -0.00019 -0.00019 -2.02374 D3 3.10262 0.00002 0.00000 0.00034 0.00034 3.10296 D4 0.31702 -0.00004 0.00000 -0.00062 -0.00062 0.31639 D5 -0.62622 0.00005 0.00000 0.00139 0.00139 -0.62482 D6 2.87137 0.00000 0.00000 0.00043 0.00043 2.87180 D7 -3.14135 0.00003 0.00000 0.00024 0.00024 -3.14111 D8 1.05132 0.00000 0.00000 0.00044 0.00044 1.05176 D9 -1.43364 -0.00003 0.00000 -0.00047 -0.00047 -1.43411 D10 1.43605 0.00002 0.00000 0.00037 0.00037 1.43642 D11 -0.65447 -0.00001 0.00000 0.00057 0.00057 -0.65389 D12 -3.13942 -0.00004 0.00000 -0.00034 -0.00034 -3.13976 D13 -1.05086 0.00004 0.00000 0.00101 0.00101 -1.04985 D14 -3.14138 0.00002 0.00000 0.00122 0.00122 -3.14016 D15 0.65684 -0.00002 0.00000 0.00031 0.00031 0.65715 D16 -0.76250 -0.00005 0.00000 -0.00047 -0.00047 -0.76297 D17 -3.10277 0.00000 0.00000 0.00010 0.00010 -3.10268 D18 0.62728 -0.00007 0.00000 -0.00178 -0.00178 0.62550 D19 2.02309 0.00001 0.00000 0.00046 0.00046 2.02355 D20 -0.31718 0.00005 0.00000 0.00103 0.00103 -0.31616 D21 -2.87032 -0.00002 0.00000 -0.00085 -0.00085 -2.87117 D22 3.14052 0.00000 0.00000 0.00014 0.00014 3.14066 D23 -1.05113 -0.00002 0.00000 -0.00047 -0.00047 -1.05160 D24 1.43344 0.00003 0.00000 0.00065 0.00065 1.43409 D25 -1.43652 0.00000 0.00000 0.00016 0.00016 -1.43637 D26 0.65501 -0.00002 0.00000 -0.00045 -0.00045 0.65456 D27 3.13958 0.00003 0.00000 0.00066 0.00066 3.14024 D28 1.05069 -0.00002 0.00000 -0.00082 -0.00082 1.04988 D29 -3.14095 -0.00004 0.00000 -0.00143 -0.00143 3.14081 D30 -0.65639 0.00001 0.00000 -0.00031 -0.00031 -0.65669 D31 0.76316 -0.00004 0.00000 0.00006 0.00006 0.76322 D32 -2.02209 -0.00003 0.00000 -0.00062 -0.00062 -2.02272 D33 -0.62374 -0.00005 0.00000 -0.00080 -0.00080 -0.62454 D34 2.87419 -0.00005 0.00000 -0.00148 -0.00148 2.87271 D35 3.10319 -0.00003 0.00000 -0.00049 -0.00049 3.10270 D36 0.31794 -0.00003 0.00000 -0.00117 -0.00117 0.31676 D37 -0.76353 0.00004 0.00000 -0.00001 -0.00001 -0.76354 D38 0.62466 0.00004 0.00000 0.00013 0.00013 0.62479 D39 -3.10319 0.00004 0.00000 -0.00052 -0.00052 -3.10371 D40 2.02173 0.00003 0.00000 0.00059 0.00059 2.02232 D41 -2.87327 0.00003 0.00000 0.00074 0.00074 -2.87253 D42 -0.31793 0.00003 0.00000 0.00008 0.00008 -0.31785 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.013118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549813 0.270516 -0.009974 2 6 0 1.014040 -0.982614 -0.280082 3 6 0 -0.093624 -1.112493 -1.108703 4 6 0 0.093005 1.112363 1.108908 5 6 0 -1.013954 0.982978 0.279544 6 6 0 -1.549632 -0.270174 0.010011 7 1 0 2.385549 0.346325 0.663513 8 1 0 1.240056 -1.788230 0.396203 9 1 0 -1.238514 1.788317 -0.397549 10 1 0 -1.549295 -1.011840 0.787178 11 1 0 -2.385314 -0.347260 -0.663352 12 1 0 1.549186 1.013243 -0.786079 13 1 0 -0.510843 -2.090686 -1.272602 14 1 0 -0.191787 -0.452541 -1.950641 15 1 0 0.190304 0.451951 1.950556 16 1 0 0.511009 2.090146 1.273069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389369 0.000000 3 C 2.412634 1.389388 0.000000 4 C 2.020617 2.677037 3.146842 0.000000 5 C 2.676625 2.879147 2.676796 1.389224 0.000000 6 C 3.146316 2.676591 2.020145 2.411896 1.389240 7 H 1.076005 2.130138 3.378639 2.457834 3.479853 8 H 2.121170 1.075854 2.121335 3.199549 3.574040 9 H 3.198234 3.572933 3.198627 2.121148 1.075850 10 H 3.447369 2.776794 2.392379 2.704237 2.126871 11 H 4.036555 3.479394 2.456780 3.378384 2.130543 12 H 1.074236 2.127406 2.705857 2.391917 2.775997 13 H 3.378729 2.130302 1.076009 4.036800 3.479898 14 H 2.705951 2.127384 1.074259 3.448314 2.776760 15 H 2.392668 2.777096 3.447778 1.074236 2.127089 16 H 2.456901 3.479536 4.036745 1.075981 2.130357 6 7 8 9 10 6 C 0.000000 7 H 4.036433 0.000000 8 H 3.199374 2.437198 0.000000 9 H 2.121388 4.042156 4.423238 0.000000 10 H 1.074271 4.164481 2.921664 3.056312 0.000000 11 H 1.075977 5.000277 4.042569 2.438543 1.801287 12 H 3.447259 1.801554 3.056403 2.919412 4.022025 13 H 2.457324 4.251665 2.437629 4.042510 2.546564 14 H 2.391894 3.756947 3.056454 2.920475 3.106654 15 H 2.704544 2.546908 2.921712 3.056304 2.553887 16 H 3.378264 2.631800 4.042549 2.437805 3.755430 11 12 13 14 15 11 H 0.000000 12 H 4.164892 0.000000 13 H 2.631419 3.756967 0.000000 14 H 2.545537 2.556504 1.801403 0.000000 15 H 3.755672 3.106571 4.164776 4.022864 0.000000 16 H 4.251983 2.545117 5.000398 4.165511 1.801534 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 -0.974182 -1.208434 -0.256785 2 6 0 -1.412588 -0.003172 0.277525 3 6 0 -0.979682 1.204194 -0.256573 4 6 0 0.980025 -1.203800 0.256973 5 6 0 1.412439 0.003140 -0.278058 6 6 0 0.974158 1.208089 0.256728 7 1 0 -1.296406 -2.128664 0.198335 8 1 0 -1.804339 -0.004286 1.279519 9 1 0 1.802677 0.003786 -1.280639 10 1 0 0.820309 1.278638 1.317582 11 1 0 1.295642 2.128955 -0.197560 12 1 0 -0.819123 -1.279875 -1.317368 13 1 0 -1.305762 2.122990 0.198708 14 1 0 -0.825578 1.276621 -1.317252 15 1 0 0.826177 -1.275242 1.317732 16 1 0 1.305388 -2.123016 -0.197907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908090 4.0338227 2.4718213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7619597296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322132 A.U. after 11 cycles Convg = 0.1803D-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 -0.000022306 -0.000164192 -0.000095443 2 6 -0.000001745 0.000116924 0.000059491 3 6 0.000007455 0.000077269 0.000028622 4 6 -0.000015541 0.000006781 0.000020907 5 6 0.000118383 0.000059192 -0.000046791 6 6 -0.000054580 -0.000161696 0.000035979 7 1 -0.000033359 0.000029100 0.000020934 8 1 0.000011990 -0.000019791 -0.000025707 9 1 -0.000066231 0.000013099 0.000032832 10 1 -0.000009211 -0.000016209 -0.000017010 11 1 0.000014824 0.000055122 -0.000036535 12 1 0.000027059 -0.000014045 -0.000011028 13 1 -0.000000943 0.000007780 0.000029505 14 1 0.000019773 -0.000007213 0.000001130 15 1 0.000019456 0.000010397 0.000011462 16 1 -0.000015025 0.000007481 -0.000008348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164192 RMS 0.000051908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171358 RMS 0.000031179 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 37 38 39 40 41 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.14904 0.00737 0.01239 0.01401 0.01985 Eigenvalues --- 0.02248 0.02338 0.02764 0.02826 0.03179 Eigenvalues --- 0.03874 0.03927 0.04615 0.05985 0.07636 Eigenvalues --- 0.08449 0.08717 0.09639 0.11003 0.11817 Eigenvalues --- 0.11937 0.12478 0.14863 0.15100 0.16341 Eigenvalues --- 0.17737 0.22896 0.29680 0.37231 0.37231 Eigenvalues --- 0.37233 0.37235 0.37243 0.37249 0.37256 Eigenvalues --- 0.37269 0.37307 0.37342 0.41965 0.45549 Eigenvalues --- 0.49129 0.519781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D42 A25 D39 A16 D35 1 0.24102 -0.23380 0.23101 0.21871 0.20764 A1 A10 D36 D14 A20 1 0.20486 -0.20401 0.19711 -0.17226 -0.17090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03546 0.14920 -0.00010 -0.14904 2 R2 -0.65141 0.09132 0.00001 0.00737 3 R3 -0.00001 0.00197 -0.00001 0.01239 4 R4 0.00000 0.00798 -0.00005 0.01401 5 R5 -0.03285 -0.15853 -0.00003 0.01985 6 R6 -0.00001 0.00002 -0.00001 0.02248 7 R7 0.65056 -0.08254 0.00001 0.02338 8 R8 -0.00001 -0.00314 0.00001 0.02764 9 R9 0.00000 -0.00686 0.00000 0.02826 10 R10 -0.03291 0.14790 0.00000 0.03179 11 R11 0.00000 0.00672 0.00000 0.03874 12 R12 -0.00001 0.00577 -0.00001 0.03927 13 R13 0.03548 -0.14565 0.00001 0.04615 14 R14 -0.00001 0.00026 0.00002 0.05985 15 R15 0.00000 -0.00944 -0.00001 0.07636 16 R16 -0.00001 -0.00109 0.00000 0.08449 17 A1 0.07342 0.20486 -0.00003 0.08717 18 A2 -0.00154 -0.13601 0.00000 0.09639 19 A3 -0.01481 0.00922 -0.00004 0.11003 20 A4 -0.01444 -0.03625 0.00000 0.11817 21 A5 0.00736 0.08077 -0.00001 0.11937 22 A6 -0.01664 -0.02127 0.00002 0.12478 23 A7 -0.00433 -0.00739 -0.00001 0.14863 24 A8 0.01566 -0.00222 0.00000 0.15100 25 A9 -0.02246 0.00693 0.00001 0.16341 26 A10 -0.07081 -0.20401 -0.00003 0.17737 27 A11 -0.00020 0.10783 -0.00015 0.22896 28 A12 0.01523 0.03995 0.00003 0.29680 29 A13 0.01355 0.00910 0.00000 0.37231 30 A14 -0.00767 -0.01824 0.00000 0.37231 31 A15 0.01731 -0.00884 0.00000 0.37233 32 A16 -0.07084 0.21871 0.00000 0.37235 33 A17 -0.00770 0.07862 0.00000 0.37243 34 A18 0.01361 -0.01174 0.00001 0.37249 35 A19 0.01516 0.01998 0.00001 0.37256 36 A20 -0.00018 -0.17090 -0.00001 0.37269 37 A21 0.01730 -0.02006 0.00001 0.37307 38 A22 -0.00432 0.01951 -0.00001 0.37342 39 A23 -0.02249 -0.00914 -0.00003 0.41965 40 A24 0.01564 -0.00653 -0.00008 0.45549 41 A25 0.07347 -0.23380 -0.00006 0.49129 42 A26 0.00743 0.00198 0.00018 0.51978 43 A27 -0.01452 -0.03992 0.000001000.00000 44 A28 -0.01480 0.07722 0.000001000.00000 45 A29 -0.00160 0.07674 0.000001000.00000 46 A30 -0.01664 0.01981 0.000001000.00000 47 D1 0.06248 0.11028 0.000001000.00000 48 D2 0.10186 0.11724 0.000001000.00000 49 D3 0.05756 0.14637 0.000001000.00000 50 D4 0.09694 0.15333 0.000001000.00000 51 D5 -0.00833 -0.13179 0.000001000.00000 52 D6 0.03105 -0.12483 0.000001000.00000 53 D7 0.00003 0.05710 0.000001000.00000 54 D8 0.03873 -0.08547 0.000001000.00000 55 D9 0.08835 -0.06556 0.000001000.00000 56 D10 -0.08831 0.02931 0.000001000.00000 57 D11 -0.04961 -0.11325 0.000001000.00000 58 D12 0.00001 -0.09335 0.000001000.00000 59 D13 -0.03869 -0.02970 0.000001000.00000 60 D14 0.00000 -0.17226 0.000001000.00000 61 D15 0.04962 -0.15236 0.000001000.00000 62 D16 0.05982 0.10690 0.000001000.00000 63 D17 0.05499 0.16572 0.000001000.00000 64 D18 -0.00989 -0.08576 0.000001000.00000 65 D19 0.02801 0.09812 0.000001000.00000 66 D20 0.02318 0.15694 0.000001000.00000 67 D21 -0.04170 -0.09454 0.000001000.00000 68 D22 0.00001 0.08346 0.000001000.00000 69 D23 0.03880 0.00799 0.000001000.00000 70 D24 0.08773 0.10896 0.000001000.00000 71 D25 -0.08772 0.02319 0.000001000.00000 72 D26 -0.04892 -0.05228 0.000001000.00000 73 D27 0.00000 0.04869 0.000001000.00000 74 D28 -0.03878 -0.02102 0.000001000.00000 75 D29 0.00002 -0.09649 0.000001000.00000 76 D30 0.04894 0.00448 0.000001000.00000 77 D31 -0.05989 0.12796 0.000001000.00000 78 D32 -0.02809 0.11743 0.000001000.00000 79 D33 0.00986 -0.11245 0.000001000.00000 80 D34 0.04166 -0.12298 0.000001000.00000 81 D35 -0.05503 0.20764 0.000001000.00000 82 D36 -0.02322 0.19711 0.000001000.00000 83 D37 -0.06250 0.11935 0.000001000.00000 84 D38 0.00830 -0.09346 0.000001000.00000 85 D39 -0.05761 0.23101 0.000001000.00000 86 D40 -0.10190 0.12936 0.000001000.00000 87 D41 -0.03110 -0.08345 0.000001000.00000 88 D42 -0.09702 0.24102 0.000001000.00000 RFO step: Lambda0=6.301524814D-08 Lambda=-4.78544178D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039752 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 -0.00017 0.00000 -0.00031 -0.00031 2.62522 R2 5.94568 0.00001 0.00000 -0.00002 -0.00002 5.94565 R3 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R4 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.03000 R5 2.62556 -0.00006 0.00000 -0.00031 -0.00031 2.62525 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 5.94667 -0.00002 0.00000 0.00011 0.00011 5.94678 R8 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R9 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R10 2.62525 0.00002 0.00000 0.00014 0.00014 2.62539 R11 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R12 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R13 2.62528 0.00012 0.00000 0.00011 0.00012 2.62540 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03008 0.00000 0.00000 -0.00001 -0.00001 2.03007 R16 2.03330 0.00001 0.00000 0.00002 0.00002 2.03333 A1 1.00790 -0.00004 0.00000 -0.00006 -0.00006 1.00784 A2 2.07687 0.00002 0.00000 0.00008 0.00008 2.07695 A3 2.07478 0.00000 0.00000 0.00008 0.00008 2.07487 A4 2.45477 0.00000 0.00000 -0.00030 -0.00030 2.45447 A5 1.69394 0.00002 0.00000 0.00017 0.00017 1.69411 A6 1.98662 -0.00001 0.00000 -0.00001 -0.00001 1.98661 A7 2.10330 -0.00001 0.00000 -0.00011 -0.00011 2.10319 A8 2.06255 0.00002 0.00000 0.00015 0.00015 2.06270 A9 2.06278 -0.00002 0.00000 0.00014 0.00014 2.06292 A10 1.00788 0.00006 0.00000 0.00000 0.00000 1.00787 A11 2.07710 -0.00005 0.00000 -0.00010 -0.00010 2.07700 A12 2.07469 0.00002 0.00000 0.00016 0.00016 2.07484 A13 2.45448 -0.00003 0.00000 -0.00007 -0.00007 2.45441 A14 1.69450 0.00000 0.00000 -0.00020 -0.00020 1.69430 A15 1.98633 0.00002 0.00000 0.00016 0.00016 1.98648 A16 1.00769 -0.00005 0.00000 -0.00003 -0.00003 1.00766 A17 1.69396 0.00001 0.00000 0.00043 0.00043 1.69439 A18 2.45442 0.00002 0.00000 -0.00037 -0.00037 2.45405 A19 2.07448 0.00000 0.00000 0.00009 0.00009 2.07457 A20 2.07747 0.00003 0.00000 -0.00010 -0.00010 2.07737 A21 1.98662 -0.00002 0.00000 -0.00003 -0.00003 1.98659 A22 2.10259 0.00002 0.00000 0.00022 0.00022 2.10281 A23 2.06272 0.00002 0.00000 0.00010 0.00010 2.06283 A24 2.06309 -0.00003 0.00000 0.00008 0.00008 2.06317 A25 1.00791 0.00004 0.00000 0.00006 0.00006 1.00797 A26 1.69404 0.00001 0.00000 -0.00015 -0.00015 1.69389 A27 2.45505 -0.00004 0.00000 0.00005 0.00005 2.45510 A28 2.07405 0.00002 0.00000 0.00017 0.00017 2.07423 A29 2.07775 -0.00005 0.00000 -0.00014 -0.00014 2.07761 A30 1.98616 0.00002 0.00000 0.00005 0.00005 1.98621 D1 0.76282 -0.00002 0.00000 0.00029 0.00029 0.76312 D2 -2.02374 -0.00002 0.00000 -0.00029 -0.00029 -2.02404 D3 3.10296 -0.00003 0.00000 -0.00011 -0.00011 3.10285 D4 0.31639 -0.00003 0.00000 -0.00069 -0.00069 0.31570 D5 -0.62482 -0.00001 0.00000 0.00016 0.00016 -0.62466 D6 2.87180 -0.00001 0.00000 -0.00043 -0.00043 2.87137 D7 -3.14111 -0.00001 0.00000 -0.00007 -0.00007 -3.14118 D8 1.05176 -0.00002 0.00000 -0.00036 -0.00036 1.05140 D9 -1.43411 -0.00001 0.00000 -0.00026 -0.00026 -1.43437 D10 1.43642 0.00000 0.00000 -0.00027 -0.00027 1.43615 D11 -0.65389 -0.00001 0.00000 -0.00056 -0.00056 -0.65446 D12 -3.13976 0.00000 0.00000 -0.00046 -0.00046 -3.14023 D13 -1.04985 -0.00001 0.00000 -0.00007 -0.00007 -1.04991 D14 -3.14016 -0.00002 0.00000 -0.00036 -0.00036 -3.14052 D15 0.65715 -0.00001 0.00000 -0.00026 -0.00026 0.65689 D16 -0.76297 -0.00002 0.00000 -0.00007 -0.00007 -0.76304 D17 -3.10268 -0.00001 0.00000 -0.00002 -0.00002 -3.10270 D18 0.62550 0.00001 0.00000 -0.00046 -0.00046 0.62503 D19 2.02355 -0.00001 0.00000 0.00052 0.00052 2.02407 D20 -0.31616 0.00000 0.00000 0.00057 0.00057 -0.31559 D21 -2.87117 0.00001 0.00000 0.00013 0.00013 -2.87104 D22 3.14066 0.00002 0.00000 0.00061 0.00061 3.14127 D23 -1.05160 0.00002 0.00000 0.00045 0.00045 -1.05115 D24 1.43409 0.00003 0.00000 0.00063 0.00063 1.43472 D25 -1.43637 0.00001 0.00000 0.00048 0.00048 -1.43589 D26 0.65456 0.00001 0.00000 0.00031 0.00031 0.65487 D27 3.14024 0.00002 0.00000 0.00050 0.00050 3.14074 D28 1.04988 0.00001 0.00000 0.00029 0.00029 1.05017 D29 3.14081 0.00001 0.00000 0.00012 0.00012 3.14093 D30 -0.65669 0.00002 0.00000 0.00031 0.00031 -0.65639 D31 0.76322 -0.00001 0.00000 0.00004 0.00004 0.76326 D32 -2.02272 -0.00003 0.00000 -0.00125 -0.00125 -2.02397 D33 -0.62454 0.00001 0.00000 -0.00046 -0.00046 -0.62500 D34 2.87271 -0.00001 0.00000 -0.00175 -0.00175 2.87096 D35 3.10270 -0.00001 0.00000 -0.00037 -0.00037 3.10233 D36 0.31676 -0.00003 0.00000 -0.00167 -0.00167 0.31510 D37 -0.76354 -0.00002 0.00000 0.00016 0.00016 -0.76338 D38 0.62479 0.00000 0.00000 -0.00013 -0.00013 0.62466 D39 -3.10371 0.00000 0.00000 0.00004 0.00004 -3.10367 D40 2.02232 0.00001 0.00000 0.00146 0.00146 2.02378 D41 -2.87253 0.00003 0.00000 0.00117 0.00117 -2.87136 D42 -0.31785 0.00003 0.00000 0.00133 0.00133 -0.31651 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001969 0.001800 NO RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-2.077689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549811 0.270187 -0.009976 2 6 0 1.013952 -0.982749 -0.279977 3 6 0 -0.093375 -1.112411 -1.108804 4 6 0 0.093147 1.112568 1.108777 5 6 0 -1.013955 0.982903 0.279525 6 6 0 -1.549657 -0.270298 0.009957 7 1 0 2.385301 0.346059 0.663787 8 1 0 1.239995 -1.788507 0.396118 9 1 0 -1.239556 1.788620 -0.396770 10 1 0 -1.549187 -1.012173 0.786919 11 1 0 -2.385401 -0.347210 -0.663370 12 1 0 1.549439 1.012874 -0.786107 13 1 0 -0.510714 -2.090535 -1.272663 14 1 0 -0.191481 -0.452330 -1.950621 15 1 0 0.190556 0.452553 1.950724 16 1 0 0.511123 2.090448 1.272480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389206 0.000000 3 C 2.412273 1.389223 0.000000 4 C 2.020664 2.677101 3.146901 0.000000 5 C 2.676690 2.879103 2.676802 1.389297 0.000000 6 C 3.146304 2.676517 2.020282 2.412163 1.389301 7 H 1.075991 2.130028 3.378321 2.457544 3.479680 8 H 2.121112 1.075847 2.121267 3.199902 3.574157 9 H 3.199347 3.573853 3.199485 2.121277 1.075849 10 H 3.447213 2.776475 2.392321 2.704695 2.127028 11 H 4.036583 3.479440 2.457098 3.378559 2.130521 12 H 1.074227 2.127305 2.705515 2.391926 2.776231 13 H 3.378336 2.130076 1.075988 4.036802 3.479736 14 H 2.705593 2.127314 1.074238 3.448163 2.776672 15 H 2.392734 2.777427 3.448252 1.074236 2.127211 16 H 2.457014 3.479583 4.036612 1.075989 2.130370 6 7 8 9 10 6 C 0.000000 7 H 4.036247 0.000000 8 H 3.199412 2.437159 0.000000 9 H 2.121494 4.042939 4.424103 0.000000 10 H 1.074266 4.164151 2.921465 3.056376 0.000000 11 H 1.075989 5.000157 4.042691 2.438403 1.801324 12 H 3.447412 1.801527 3.056329 2.920935 4.022028 13 H 2.457190 4.251322 2.437424 4.043050 2.546207 14 H 2.391996 3.756642 3.056416 2.921433 3.106592 15 H 2.705076 2.546459 2.922408 3.056310 2.554715 16 H 3.378447 2.631720 4.042964 2.437698 3.755916 11 12 13 14 15 11 H 0.000000 12 H 4.165077 0.000000 13 H 2.631516 3.756610 0.000000 14 H 2.545849 2.556114 1.801459 0.000000 15 H 3.756151 3.106569 4.165250 4.023091 0.000000 16 H 4.252005 2.545004 5.000253 4.165063 1.801522 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 -0.973865 -1.208604 -0.256694 2 6 0 -1.412533 -0.003605 0.277574 3 6 0 -0.980209 1.203661 -0.256789 4 6 0 0.980458 -1.203618 0.256802 5 6 0 1.412464 0.003688 -0.277919 6 6 0 0.973683 1.208535 0.256846 7 1 0 -1.295481 -2.128948 0.198594 8 1 0 -1.804536 -0.004723 1.279462 9 1 0 1.804050 0.004618 -1.279973 10 1 0 0.819430 1.279139 1.317632 11 1 0 1.295033 2.129449 -0.197473 12 1 0 -0.818911 -1.280117 -1.317278 13 1 0 -1.306514 2.122360 0.198477 14 1 0 -0.825967 1.275987 -1.317433 15 1 0 0.826809 -1.275566 1.317556 16 1 0 1.306101 -2.122542 -0.198488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910149 4.0336078 2.4717533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7620863031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322338 A.U. after 9 cycles Convg = 0.7350D-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 0.000044247 -0.000010804 -0.000011052 2 6 0.000061387 0.000033560 0.000055439 3 6 -0.000109446 0.000013130 -0.000014023 4 6 -0.000064357 -0.000015065 -0.000038523 5 6 0.000058038 0.000039256 0.000045763 6 6 -0.000015068 -0.000068684 0.000046322 7 1 -0.000008778 0.000023475 0.000010302 8 1 -0.000005592 -0.000013490 -0.000010117 9 1 -0.000013751 -0.000016520 -0.000010749 10 1 -0.000001830 -0.000010995 -0.000016022 11 1 0.000020095 0.000047608 -0.000027694 12 1 0.000022710 -0.000011557 -0.000014885 13 1 -0.000010531 -0.000002457 -0.000001007 14 1 0.000019975 -0.000006223 -0.000007589 15 1 0.000031368 -0.000007493 -0.000006367 16 1 -0.000028465 0.000006260 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109446 RMS 0.000032698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094109 RMS 0.000020174 Search for a saddle point. Step number 42 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 37 38 39 40 41 42 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.13630 0.00483 0.01003 0.01702 0.01842 Eigenvalues --- 0.02216 0.02309 0.02797 0.02884 0.03372 Eigenvalues --- 0.03849 0.03942 0.04564 0.05889 0.07644 Eigenvalues --- 0.08417 0.08497 0.09577 0.10865 0.11812 Eigenvalues --- 0.11919 0.12408 0.14852 0.15105 0.16281 Eigenvalues --- 0.17635 0.21190 0.29647 0.37231 0.37231 Eigenvalues --- 0.37233 0.37235 0.37243 0.37249 0.37256 Eigenvalues --- 0.37269 0.37303 0.37341 0.41977 0.45279 Eigenvalues --- 0.49261 0.527381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D36 D42 D35 1 0.23804 -0.23677 -0.23481 -0.22565 -0.22276 A16 A1 A10 D4 D14 1 -0.22019 -0.21012 0.19930 -0.18945 0.18157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03547 -0.15179 0.00007 -0.13630 2 R2 -0.65143 -0.09952 0.00002 0.00483 3 R3 -0.00001 -0.00208 -0.00002 0.01003 4 R4 0.00000 -0.00873 0.00000 0.01702 5 R5 -0.03287 0.15565 -0.00002 0.01842 6 R6 -0.00001 -0.00036 0.00000 0.02216 7 R7 0.65056 0.09684 0.00000 0.02309 8 R8 -0.00001 0.00233 0.00000 0.02797 9 R9 0.00000 0.00632 0.00000 0.02884 10 R10 -0.03290 -0.14832 0.00001 0.03372 11 R11 0.00000 -0.00696 0.00001 0.03849 12 R12 -0.00001 -0.00556 -0.00001 0.03942 13 R13 0.03548 0.14580 0.00001 0.04564 14 R14 -0.00001 0.00013 0.00004 0.05889 15 R15 0.00000 0.00995 -0.00001 0.07644 16 R16 -0.00001 0.00103 0.00002 0.08417 17 A1 0.07344 -0.21012 -0.00002 0.08497 18 A2 -0.00153 0.13975 0.00001 0.09577 19 A3 -0.01481 -0.00208 -0.00001 0.10865 20 A4 -0.01445 0.01625 0.00000 0.11812 21 A5 0.00736 -0.07181 -0.00001 0.11919 22 A6 -0.01664 0.02248 0.00001 0.12408 23 A7 -0.00432 0.01146 -0.00001 0.14852 24 A8 0.01564 0.00123 0.00000 0.15105 25 A9 -0.02244 -0.00257 -0.00004 0.16281 26 A10 -0.07083 0.19930 -0.00002 0.17635 27 A11 -0.00019 -0.10998 0.00012 0.21190 28 A12 0.01520 -0.03127 0.00001 0.29647 29 A13 0.01355 -0.01077 0.00000 0.37231 30 A14 -0.00766 0.00824 0.00000 0.37231 31 A15 0.01730 0.01506 0.00000 0.37233 32 A16 -0.07084 -0.22019 0.00000 0.37235 33 A17 -0.00769 -0.06371 0.00000 0.37243 34 A18 0.01360 -0.00271 0.00000 0.37249 35 A19 0.01519 -0.02798 0.00000 0.37256 36 A20 -0.00021 0.16772 0.00000 0.37269 37 A21 0.01730 0.02546 0.00001 0.37303 38 A22 -0.00431 -0.01745 0.00000 0.37341 39 A23 -0.02243 0.00788 0.00001 0.41977 40 A24 0.01562 0.01256 -0.00006 0.45279 41 A25 0.07345 0.23804 0.00002 0.49261 42 A26 0.00741 -0.00714 -0.00008 0.52738 43 A27 -0.01450 0.04792 0.000001000.00000 44 A28 -0.01480 -0.07773 0.000001000.00000 45 A29 -0.00159 -0.08544 0.000001000.00000 46 A30 -0.01664 -0.01634 0.000001000.00000 47 D1 0.06248 -0.09607 0.000001000.00000 48 D2 0.10186 -0.12731 0.000001000.00000 49 D3 0.05756 -0.15820 0.000001000.00000 50 D4 0.09694 -0.18945 0.000001000.00000 51 D5 -0.00833 0.14267 0.000001000.00000 52 D6 0.03105 0.11143 0.000001000.00000 53 D7 0.00001 -0.04984 0.000001000.00000 54 D8 0.03871 0.09095 0.000001000.00000 55 D9 0.08833 0.05964 0.000001000.00000 56 D10 -0.08831 -0.03171 0.000001000.00000 57 D11 -0.04960 0.10908 0.000001000.00000 58 D12 0.00002 0.07777 0.000001000.00000 59 D13 -0.03870 0.04077 0.000001000.00000 60 D14 0.00000 0.18157 0.000001000.00000 61 D15 0.04963 0.15025 0.000001000.00000 62 D16 0.05985 -0.10861 0.000001000.00000 63 D17 0.05501 -0.16540 0.000001000.00000 64 D18 -0.00988 0.06089 0.000001000.00000 65 D19 0.02802 -0.07661 0.000001000.00000 66 D20 0.02317 -0.13340 0.000001000.00000 67 D21 -0.04171 0.09289 0.000001000.00000 68 D22 0.00002 -0.06391 0.000001000.00000 69 D23 0.03879 -0.00768 0.000001000.00000 70 D24 0.08771 -0.08939 0.000001000.00000 71 D25 -0.08770 -0.01180 0.000001000.00000 72 D26 -0.04893 0.04443 0.000001000.00000 73 D27 -0.00001 -0.03728 0.000001000.00000 74 D28 -0.03877 0.02264 0.000001000.00000 75 D29 0.00001 0.07887 0.000001000.00000 76 D30 0.04893 -0.00284 0.000001000.00000 77 D31 -0.05988 -0.12664 0.000001000.00000 78 D32 -0.02805 -0.13869 0.000001000.00000 79 D33 0.00985 0.08844 0.000001000.00000 80 D34 0.04169 0.07640 0.000001000.00000 81 D35 -0.05503 -0.22276 0.000001000.00000 82 D36 -0.02319 -0.23481 0.000001000.00000 83 D37 -0.06249 -0.11197 0.000001000.00000 84 D38 0.00831 0.09718 0.000001000.00000 85 D39 -0.05761 -0.23677 0.000001000.00000 86 D40 -0.10188 -0.10085 0.000001000.00000 87 D41 -0.03108 0.10829 0.000001000.00000 88 D42 -0.09700 -0.22565 0.000001000.00000 RFO step: Lambda0=3.849676133D-08 Lambda=-2.97827684D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049897 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62522 0.00000 0.00000 0.00027 0.00027 2.62549 R2 5.94565 0.00002 0.00000 0.00042 0.00042 5.94607 R3 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R4 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R5 2.62525 0.00009 0.00000 0.00024 0.00024 2.62549 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94678 -0.00001 0.00000 0.00024 0.00024 5.94702 R8 2.03332 0.00001 0.00000 0.00003 0.00003 2.03335 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R10 2.62539 -0.00008 0.00000 -0.00012 -0.00012 2.62527 R11 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R12 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03331 R13 2.62540 0.00001 0.00000 -0.00023 -0.00023 2.62517 R14 2.03306 0.00000 0.00000 -0.00002 -0.00002 2.03304 R15 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03003 R16 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 A1 1.00784 -0.00005 0.00000 -0.00020 -0.00020 1.00764 A2 2.07695 0.00003 0.00000 0.00023 0.00023 2.07718 A3 2.07487 -0.00001 0.00000 -0.00016 -0.00016 2.07471 A4 2.45447 0.00001 0.00000 -0.00055 -0.00055 2.45392 A5 1.69411 0.00002 0.00000 0.00058 0.00058 1.69469 A6 1.98661 -0.00002 0.00000 -0.00007 -0.00007 1.98654 A7 2.10319 0.00002 0.00000 0.00005 0.00005 2.10324 A8 2.06270 0.00001 0.00000 0.00010 0.00010 2.06279 A9 2.06292 -0.00003 0.00000 -0.00004 -0.00004 2.06288 A10 1.00787 0.00002 0.00000 -0.00002 -0.00002 1.00786 A11 2.07700 -0.00002 0.00000 0.00034 0.00034 2.07735 A12 2.07484 0.00000 0.00000 -0.00029 -0.00029 2.07456 A13 2.45441 -0.00002 0.00000 0.00012 0.00012 2.45453 A14 1.69430 0.00001 0.00000 -0.00022 -0.00022 1.69407 A15 1.98648 0.00001 0.00000 -0.00001 -0.00001 1.98647 A16 1.00766 -0.00003 0.00000 -0.00003 -0.00003 1.00764 A17 1.69439 0.00000 0.00000 0.00018 0.00018 1.69457 A18 2.45405 0.00002 0.00000 -0.00032 -0.00032 2.45373 A19 2.07457 0.00001 0.00000 0.00052 0.00052 2.07509 A20 2.07737 0.00002 0.00000 -0.00033 -0.00033 2.07704 A21 1.98659 -0.00001 0.00000 0.00004 0.00004 1.98663 A22 2.10281 0.00000 0.00000 0.00026 0.00026 2.10308 A23 2.06283 0.00002 0.00000 0.00005 0.00005 2.06288 A24 2.06317 -0.00002 0.00000 -0.00020 -0.00020 2.06297 A25 1.00797 0.00003 0.00000 0.00013 0.00013 1.00810 A26 1.69389 0.00000 0.00000 -0.00022 -0.00022 1.69367 A27 2.45510 -0.00003 0.00000 -0.00005 -0.00005 2.45505 A28 2.07423 0.00002 0.00000 0.00015 0.00015 2.07437 A29 2.07761 -0.00004 0.00000 -0.00014 -0.00014 2.07747 A30 1.98621 0.00002 0.00000 0.00014 0.00014 1.98635 D1 0.76312 -0.00001 0.00000 0.00027 0.00027 0.76339 D2 -2.02404 -0.00001 0.00000 -0.00007 -0.00007 -2.02410 D3 3.10285 -0.00002 0.00000 -0.00049 -0.00049 3.10236 D4 0.31570 -0.00002 0.00000 -0.00083 -0.00083 0.31487 D5 -0.62466 -0.00001 0.00000 -0.00050 -0.00050 -0.62516 D6 2.87137 0.00000 0.00000 -0.00084 -0.00084 2.87053 D7 -3.14118 0.00000 0.00000 -0.00004 -0.00004 -3.14121 D8 1.05140 -0.00001 0.00000 -0.00033 -0.00033 1.05107 D9 -1.43437 -0.00001 0.00000 -0.00011 -0.00011 -1.43447 D10 1.43615 0.00001 0.00000 -0.00045 -0.00045 1.43570 D11 -0.65446 -0.00001 0.00000 -0.00074 -0.00074 -0.65520 D12 -3.14023 0.00000 0.00000 -0.00052 -0.00052 -3.14075 D13 -1.04991 0.00000 0.00000 -0.00057 -0.00057 -1.05048 D14 -3.14052 -0.00002 0.00000 -0.00086 -0.00086 -3.14138 D15 0.65689 -0.00002 0.00000 -0.00064 -0.00064 0.65626 D16 -0.76304 -0.00002 0.00000 -0.00006 -0.00006 -0.76310 D17 -3.10270 -0.00001 0.00000 -0.00008 -0.00008 -3.10278 D18 0.62503 0.00000 0.00000 -0.00016 -0.00016 0.62487 D19 2.02407 -0.00002 0.00000 0.00031 0.00031 2.02437 D20 -0.31559 -0.00001 0.00000 0.00029 0.00029 -0.31530 D21 -2.87104 0.00001 0.00000 0.00020 0.00020 -2.87084 D22 3.14127 -0.00001 0.00000 0.00072 0.00072 -3.14119 D23 -1.05115 0.00001 0.00000 0.00123 0.00123 -1.04992 D24 1.43472 0.00001 0.00000 0.00115 0.00115 1.43586 D25 -1.43589 0.00000 0.00000 0.00121 0.00121 -1.43468 D26 0.65487 0.00001 0.00000 0.00172 0.00172 0.65659 D27 3.14074 0.00002 0.00000 0.00164 0.00164 -3.14081 D28 1.05017 0.00000 0.00000 0.00091 0.00091 1.05108 D29 3.14093 0.00001 0.00000 0.00142 0.00142 -3.14083 D30 -0.65639 0.00002 0.00000 0.00134 0.00134 -0.65505 D31 0.76326 -0.00002 0.00000 -0.00010 -0.00010 0.76316 D32 -2.02397 -0.00001 0.00000 -0.00043 -0.00043 -2.02439 D33 -0.62500 0.00001 0.00000 0.00006 0.00006 -0.62494 D34 2.87096 0.00002 0.00000 -0.00027 -0.00027 2.87069 D35 3.10233 -0.00001 0.00000 -0.00037 -0.00037 3.10196 D36 0.31510 0.00000 0.00000 -0.00070 -0.00070 0.31440 D37 -0.76338 0.00000 0.00000 0.00035 0.00035 -0.76303 D38 0.62466 0.00001 0.00000 0.00003 0.00003 0.62469 D39 -3.10367 0.00002 0.00000 0.00034 0.00034 -3.10333 D40 2.02378 -0.00001 0.00000 0.00073 0.00073 2.02450 D41 -2.87136 0.00000 0.00000 0.00040 0.00040 -2.87096 D42 -0.31651 0.00001 0.00000 0.00071 0.00071 -0.31580 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001819 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.296648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550022 0.270081 -0.009796 2 6 0 1.013832 -0.982859 -0.279849 3 6 0 -0.093451 -1.112370 -1.108973 4 6 0 0.093095 1.112768 1.108628 5 6 0 -1.014160 0.982740 0.279745 6 6 0 -1.549675 -0.270385 0.010074 7 1 0 2.385104 0.346078 0.664471 8 1 0 1.239717 -1.788768 0.396120 9 1 0 -1.240492 1.788510 -0.396226 10 1 0 -1.548950 -1.012509 0.786768 11 1 0 -2.385389 -0.347171 -0.663298 12 1 0 1.550361 1.012458 -0.786237 13 1 0 -0.511194 -2.090294 -1.273101 14 1 0 -0.191043 -0.452117 -1.950713 15 1 0 0.191519 0.452949 1.950612 16 1 0 0.510705 2.090890 1.271775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389348 0.000000 3 C 2.412543 1.389351 0.000000 4 C 2.020799 2.677177 3.147029 0.000000 5 C 2.677077 2.879145 2.676887 1.389233 0.000000 6 C 3.146524 2.676424 2.020345 2.412182 1.389179 7 H 1.075999 2.130305 3.378669 2.457314 3.479705 8 H 2.121300 1.075847 2.121357 3.200207 3.574180 9 H 3.200301 3.574355 3.199815 2.121242 1.075839 10 H 3.447199 2.776041 2.392129 2.704942 2.126991 11 H 4.036771 3.479344 2.457058 3.378465 2.130319 12 H 1.074237 2.127341 2.705766 2.392530 2.777403 13 H 3.378745 2.130415 1.076003 4.037004 3.479632 14 H 2.705557 2.127252 1.074237 3.448067 2.776919 15 H 2.392105 2.777175 3.448549 1.074237 2.127472 16 H 2.457224 3.479743 4.036563 1.075983 2.130102 6 7 8 9 10 6 C 0.000000 7 H 4.036179 0.000000 8 H 3.199254 2.437517 0.000000 9 H 2.121254 4.043592 4.424497 0.000000 10 H 1.074245 4.163832 2.920933 3.056195 0.000000 11 H 1.075985 5.000116 4.042519 2.437878 1.801387 12 H 3.448190 1.801503 3.056360 2.922880 4.022507 13 H 2.457041 4.251898 2.437808 4.043007 2.545902 14 H 2.392403 3.756705 3.056360 2.922017 3.106727 15 H 2.705671 2.545072 2.922406 3.056474 2.555647 16 H 3.378265 2.631835 4.043511 2.437285 3.756129 11 12 13 14 15 11 H 0.000000 12 H 4.165792 0.000000 13 H 2.631148 3.756876 0.000000 14 H 2.546292 2.556066 1.801466 0.000000 15 H 3.756750 3.106420 4.165839 4.023162 0.000000 16 H 4.251589 2.545450 5.000297 4.164585 1.801542 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 -0.974716 -1.208233 -0.256562 2 6 0 -1.412489 -0.002737 0.277686 3 6 0 -0.979524 1.204305 -0.256997 4 6 0 0.979855 -1.204203 0.256531 5 6 0 1.412584 0.003006 -0.277660 6 6 0 0.974349 1.207973 0.256966 7 1 0 -1.296308 -2.128418 0.199080 8 1 0 -1.804524 -0.003385 1.279562 9 1 0 1.804863 0.004040 -1.279431 10 1 0 0.819695 1.278751 1.317661 11 1 0 1.296262 2.128635 -0.197455 12 1 0 -0.820598 -1.279996 -1.317261 13 1 0 -1.305000 2.123470 0.197958 14 1 0 -0.825474 1.276065 -1.317707 15 1 0 0.825539 -1.276890 1.317139 16 1 0 1.305191 -2.122945 -0.199330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906521 4.0333738 2.4714964 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7552023150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322343 A.U. after 8 cycles Convg = 0.4354D-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 -0.000039206 -0.000119157 -0.000071476 2 6 0.000069830 0.000071066 0.000005461 3 6 -0.000003048 0.000077013 0.000059306 4 6 0.000012808 0.000009174 -0.000036358 5 6 0.000055681 0.000100077 0.000034773 6 6 -0.000038438 -0.000165580 0.000000146 7 1 -0.000002610 -0.000015639 -0.000011362 8 1 -0.000020492 0.000002265 0.000013240 9 1 0.000013524 -0.000001727 -0.000015596 10 1 -0.000014646 -0.000016929 -0.000008067 11 1 0.000002874 0.000033286 -0.000011754 12 1 -0.000014537 0.000011529 0.000009218 13 1 0.000030901 -0.000000340 0.000015787 14 1 -0.000014881 0.000003821 -0.000004979 15 1 -0.000028056 0.000005798 -0.000003997 16 1 -0.000009704 0.000005345 0.000025657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165580 RMS 0.000043730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157258 RMS 0.000028955 Search for a saddle point. Step number 43 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 27 29 30 31 33 34 35 36 37 38 39 40 41 42 43 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 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11904 0.00444 0.00932 0.01686 0.01890 Eigenvalues --- 0.02151 0.02348 0.02743 0.02898 0.03421 Eigenvalues --- 0.03631 0.03850 0.04682 0.05771 0.07493 Eigenvalues --- 0.08136 0.08470 0.09490 0.10709 0.11803 Eigenvalues --- 0.11900 0.12356 0.14793 0.15117 0.16129 Eigenvalues --- 0.17341 0.19466 0.29639 0.37231 0.37231 Eigenvalues --- 0.37234 0.37235 0.37242 0.37250 0.37256 Eigenvalues --- 0.37268 0.37298 0.37342 0.42007 0.44868 Eigenvalues --- 0.49363 0.537741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D4 A25 D42 D39 D35 1 0.24748 -0.24179 0.23269 0.23056 0.23013 D36 A1 A16 D3 A10 1 0.22884 0.22304 0.22220 0.19805 -0.19620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03547 0.14745 -0.00009 -0.11904 2 R2 -0.65145 0.07974 -0.00001 0.00444 3 R3 -0.00001 0.00171 -0.00001 0.00932 4 R4 0.00000 0.00899 0.00001 0.01686 5 R5 -0.03290 -0.16171 0.00000 0.01890 6 R6 -0.00001 0.00048 0.00000 0.02151 7 R7 0.65056 -0.09811 0.00001 0.02348 8 R8 -0.00001 -0.00271 -0.00001 0.02743 9 R9 0.00000 -0.00624 -0.00001 0.02898 10 R10 -0.03288 0.15269 -0.00004 0.03421 11 R11 0.00000 0.00634 0.00000 0.03631 12 R12 -0.00001 0.00632 0.00001 0.03850 13 R13 0.03547 -0.14160 -0.00003 0.04682 14 R14 -0.00001 -0.00072 0.00000 0.05771 15 R15 0.00000 -0.00950 -0.00001 0.07493 16 R16 -0.00001 -0.00067 0.00003 0.08136 17 A1 0.07346 0.22304 -0.00003 0.08470 18 A2 -0.00150 -0.15005 0.00001 0.09490 19 A3 -0.01483 0.00433 -0.00005 0.10709 20 A4 -0.01447 0.02388 0.00000 0.11803 21 A5 0.00737 0.04558 0.00002 0.11900 22 A6 -0.01664 -0.02713 0.00001 0.12356 23 A7 -0.00432 -0.01734 -0.00004 0.14793 24 A8 0.01562 0.00236 0.00002 0.15117 25 A9 -0.02242 -0.00073 0.00001 0.16129 26 A10 -0.07084 -0.19620 -0.00005 0.17341 27 A11 -0.00018 0.09900 -0.00010 0.19466 28 A12 0.01519 0.03528 0.00001 0.29639 29 A13 0.01357 0.00675 0.00000 0.37231 30 A14 -0.00766 0.00428 0.00000 0.37231 31 A15 0.01730 -0.01639 0.00000 0.37234 32 A16 -0.07083 0.22220 -0.00001 0.37235 33 A17 -0.00765 0.06110 0.00000 0.37242 34 A18 0.01357 0.00985 -0.00001 0.37250 35 A19 0.01519 0.03097 0.00000 0.37256 36 A20 -0.00023 -0.15868 0.00000 0.37268 37 A21 0.01730 -0.03622 0.00000 0.37298 38 A22 -0.00431 0.01008 -0.00001 0.37342 39 A23 -0.02242 -0.00250 -0.00005 0.42007 40 A24 0.01562 -0.00672 -0.00010 0.44868 41 A25 0.07345 -0.24179 -0.00004 0.49363 42 A26 0.00738 0.01035 0.00017 0.53774 43 A27 -0.01448 -0.04669 0.000001000.00000 44 A28 -0.01480 0.07839 0.000001000.00000 45 A29 -0.00157 0.09860 0.000001000.00000 46 A30 -0.01664 0.00562 0.000001000.00000 47 D1 0.06247 0.08226 0.000001000.00000 48 D2 0.10186 0.13170 0.000001000.00000 49 D3 0.05756 0.19805 0.000001000.00000 50 D4 0.09695 0.24748 0.000001000.00000 51 D5 -0.00834 -0.12763 0.000001000.00000 52 D6 0.03105 -0.07820 0.000001000.00000 53 D7 -0.00003 0.05150 0.000001000.00000 54 D8 0.03868 -0.08890 0.000001000.00000 55 D9 0.08831 -0.04119 0.000001000.00000 56 D10 -0.08830 0.05465 0.000001000.00000 57 D11 -0.04959 -0.08574 0.000001000.00000 58 D12 0.00003 -0.03804 0.000001000.00000 59 D13 -0.03871 -0.02181 0.000001000.00000 60 D14 0.00001 -0.16220 0.000001000.00000 61 D15 0.04963 -0.11450 0.000001000.00000 62 D16 0.05985 0.11794 0.000001000.00000 63 D17 0.05504 0.17535 0.000001000.00000 64 D18 -0.00985 -0.03534 0.000001000.00000 65 D19 0.02800 0.06912 0.000001000.00000 66 D20 0.02318 0.12652 0.000001000.00000 67 D21 -0.04171 -0.08417 0.000001000.00000 68 D22 0.00001 0.04105 0.000001000.00000 69 D23 0.03878 -0.01037 0.000001000.00000 70 D24 0.08769 0.05280 0.000001000.00000 71 D25 -0.08770 -0.02370 0.000001000.00000 72 D26 -0.04894 -0.07512 0.000001000.00000 73 D27 -0.00002 -0.01195 0.000001000.00000 74 D28 -0.03876 -0.04147 0.000001000.00000 75 D29 0.00000 -0.09289 0.000001000.00000 76 D30 0.04891 -0.02972 0.000001000.00000 77 D31 -0.05988 0.12828 0.000001000.00000 78 D32 -0.02803 0.12699 0.000001000.00000 79 D33 0.00986 -0.08260 0.000001000.00000 80 D34 0.04171 -0.08389 0.000001000.00000 81 D35 -0.05501 0.23013 0.000001000.00000 82 D36 -0.02316 0.22884 0.000001000.00000 83 D37 -0.06246 0.10216 0.000001000.00000 84 D38 0.00833 -0.10574 0.000001000.00000 85 D39 -0.05759 0.23056 0.000001000.00000 86 D40 -0.10184 0.10429 0.000001000.00000 87 D41 -0.03106 -0.10361 0.000001000.00000 88 D42 -0.09698 0.23269 0.000001000.00000 RFO step: Lambda0=6.958166150D-08 Lambda=-3.05074751D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029710 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 -0.00016 0.00000 -0.00021 -0.00021 2.62528 R2 5.94607 0.00001 0.00000 0.00019 0.00019 5.94626 R3 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R4 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.62549 -0.00005 0.00000 -0.00019 -0.00019 2.62531 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94702 -0.00003 0.00000 -0.00045 -0.00045 5.94658 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 2.03001 0.00001 0.00000 0.00000 0.00000 2.03002 R10 2.62527 -0.00001 0.00000 0.00004 0.00004 2.62531 R11 2.03001 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R12 2.03331 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.62517 0.00015 0.00000 0.00019 0.00019 2.62536 R14 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R15 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 A1 1.00764 -0.00002 0.00000 0.00005 0.00005 1.00769 A2 2.07718 0.00001 0.00000 -0.00005 -0.00005 2.07713 A3 2.07471 0.00001 0.00000 0.00011 0.00011 2.07482 A4 2.45392 0.00002 0.00000 0.00018 0.00018 2.45410 A5 1.69469 -0.00001 0.00000 -0.00027 -0.00027 1.69442 A6 1.98654 0.00000 0.00000 0.00002 0.00002 1.98657 A7 2.10324 -0.00002 0.00000 -0.00010 -0.00010 2.10314 A8 2.06279 0.00002 0.00000 0.00004 0.00004 2.06284 A9 2.06288 0.00000 0.00000 0.00000 0.00000 2.06289 A10 1.00786 0.00006 0.00000 -0.00002 -0.00002 1.00784 A11 2.07735 -0.00005 0.00000 -0.00019 -0.00019 2.07715 A12 2.07456 0.00002 0.00000 0.00018 0.00018 2.07473 A13 2.45453 -0.00002 0.00000 -0.00018 -0.00018 2.45435 A14 1.69407 -0.00001 0.00000 0.00015 0.00015 1.69422 A15 1.98647 0.00002 0.00000 0.00005 0.00005 1.98653 A16 1.00764 -0.00004 0.00000 0.00006 0.00006 1.00770 A17 1.69457 0.00001 0.00000 -0.00011 -0.00011 1.69446 A18 2.45373 0.00002 0.00000 0.00038 0.00038 2.45411 A19 2.07509 -0.00002 0.00000 -0.00039 -0.00039 2.07470 A20 2.07704 0.00003 0.00000 0.00008 0.00008 2.07712 A21 1.98663 -0.00001 0.00000 -0.00003 -0.00003 1.98661 A22 2.10308 0.00002 0.00000 0.00006 0.00006 2.10313 A23 2.06288 -0.00001 0.00000 -0.00008 -0.00008 2.06280 A24 2.06297 -0.00001 0.00000 -0.00006 -0.00006 2.06292 A25 1.00810 0.00003 0.00000 -0.00018 -0.00018 1.00792 A26 1.69367 0.00002 0.00000 0.00040 0.00040 1.69407 A27 2.45505 -0.00003 0.00000 -0.00042 -0.00042 2.45463 A28 2.07437 0.00003 0.00000 0.00026 0.00026 2.07463 A29 2.07747 -0.00003 0.00000 -0.00029 -0.00029 2.07717 A30 1.98635 0.00000 0.00000 0.00012 0.00012 1.98648 D1 0.76339 -0.00003 0.00000 -0.00007 -0.00007 0.76332 D2 -2.02410 -0.00001 0.00000 0.00008 0.00008 -2.02403 D3 3.10236 -0.00001 0.00000 0.00017 0.00017 3.10253 D4 0.31487 0.00000 0.00000 0.00032 0.00032 0.31519 D5 -0.62516 0.00001 0.00000 0.00034 0.00034 -0.62482 D6 2.87053 0.00002 0.00000 0.00049 0.00049 2.87102 D7 -3.14121 -0.00001 0.00000 -0.00024 -0.00024 -3.14146 D8 1.05107 -0.00002 0.00000 -0.00033 -0.00033 1.05074 D9 -1.43447 -0.00002 0.00000 -0.00074 -0.00074 -1.43521 D10 1.43570 0.00002 0.00000 -0.00013 -0.00013 1.43556 D11 -0.65520 0.00001 0.00000 -0.00022 -0.00022 -0.65542 D12 -3.14075 0.00001 0.00000 -0.00063 -0.00063 -3.14138 D13 -1.05048 0.00001 0.00000 0.00006 0.00006 -1.05042 D14 -3.14138 0.00000 0.00000 -0.00003 -0.00003 -3.14141 D15 0.65626 0.00000 0.00000 -0.00043 -0.00043 0.65583 D16 -0.76310 -0.00001 0.00000 -0.00010 -0.00010 -0.76320 D17 -3.10278 -0.00001 0.00000 0.00005 0.00005 -3.10272 D18 0.62487 0.00001 0.00000 -0.00004 -0.00004 0.62483 D19 2.02437 -0.00002 0.00000 -0.00024 -0.00024 2.02413 D20 -0.31530 -0.00002 0.00000 -0.00009 -0.00009 -0.31539 D21 -2.87084 0.00000 0.00000 -0.00018 -0.00018 -2.87102 D22 -3.14119 0.00001 0.00000 -0.00017 -0.00017 -3.14137 D23 -1.04992 -0.00001 0.00000 -0.00058 -0.00058 -1.05051 D24 1.43586 0.00001 0.00000 -0.00020 -0.00020 1.43567 D25 -1.43468 0.00000 0.00000 -0.00043 -0.00043 -1.43511 D26 0.65659 -0.00001 0.00000 -0.00084 -0.00084 0.65575 D27 -3.14081 0.00001 0.00000 -0.00045 -0.00045 -3.14126 D28 1.05108 -0.00001 0.00000 -0.00029 -0.00029 1.05079 D29 -3.14083 -0.00002 0.00000 -0.00070 -0.00070 -3.14153 D30 -0.65505 0.00000 0.00000 -0.00032 -0.00032 -0.65536 D31 0.76316 0.00000 0.00000 0.00005 0.00005 0.76321 D32 -2.02439 0.00000 0.00000 0.00033 0.00033 -2.02407 D33 -0.62494 0.00000 0.00000 -0.00014 -0.00014 -0.62508 D34 2.87069 0.00000 0.00000 0.00014 0.00014 2.87083 D35 3.10196 0.00001 0.00000 0.00048 0.00048 3.10244 D36 0.31440 0.00001 0.00000 0.00076 0.00076 0.31516 D37 -0.76303 -0.00003 0.00000 -0.00012 -0.00012 -0.76315 D38 0.62469 0.00000 0.00000 0.00011 0.00011 0.62480 D39 -3.10333 -0.00001 0.00000 0.00031 0.00031 -3.10302 D40 2.02450 -0.00003 0.00000 -0.00040 -0.00040 2.02410 D41 -2.87096 0.00000 0.00000 -0.00017 -0.00017 -2.87113 D42 -0.31580 0.00000 0.00000 0.00003 0.00003 -0.31576 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.177439D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3552 1.54 -DE/DX = -0.0002 ! ! R2 R(1,6) 3.1465 5.9593 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 1.54 1.3552 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 3.147 1.54 5.9593 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 1.54 1.3552 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 1.3552 1.54 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0758 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7334 30.4807 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0136 120.0 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.872 120.0 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.5991 146.138 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0986 91.8005 109.4712 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8205 120.0 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5067 120.0 120.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1894 113.5481 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1944 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7459 109.4712 30.4807 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 119.0233 109.4712 120.0 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8633 109.4712 120.0 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.634 109.4712 146.138 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0631 109.4712 91.8005 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8165 109.4712 120.0 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7333 109.4712 30.4807 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0915 109.4712 91.8005 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.5884 109.4712 146.138 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8938 109.4712 120.0 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0055 109.4712 120.0 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8256 109.4712 120.0 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4974 120.0 120.0 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1942 120.0 120.0 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1997 113.5481 120.0 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7598 30.4807 109.4712 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0401 91.8005 109.4712 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6641 146.138 109.4712 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8528 120.0 109.4712 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0301 120.0 109.4712 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8096 120.0 109.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7391 24.5801 120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9725 176.3933 -60.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7522 -179.9999 -120.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0406 -28.1867 60.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8192 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4692 151.8132 180.0 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.9783 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.222 21.1256 60.0 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.1893 -139.7207 -60.0 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2594 139.7207 60.0 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5403 -19.1537 -60.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9516 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1882 -21.1256 -60.0 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -179.9879 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.6008 19.1537 60.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7225 -120.0 -24.5801 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.776 120.0 179.9999 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8023 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9881 90.0 155.4199 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0654 -30.0 -0.0001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4871 -150.0 -180.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9771 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1561 -60.0 -21.1256 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2689 60.0 139.7207 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2012 -60.0 -139.7207 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.6198 60.0 19.1537 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.9551 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2226 60.0 21.1256 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.9564 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5313 -60.0 -19.1537 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7258 120.0 24.5801 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9893 -90.0 -155.4199 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8065 0.0 0.0 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4784 150.0 180.0 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.729 -120.0 -179.9999 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0139 30.0 0.0001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7184 -24.5801 -120.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7922 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.8078 179.9999 120.0 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9956 -176.3933 60.0 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4938 -151.8132 180.0 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0938 28.1867 -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550022 0.270081 -0.009796 2 6 0 1.013832 -0.982859 -0.279849 3 6 0 -0.093451 -1.112370 -1.108973 4 6 0 0.093095 1.112768 1.108628 5 6 0 -1.014160 0.982740 0.279745 6 6 0 -1.549675 -0.270385 0.010074 7 1 0 2.385104 0.346078 0.664471 8 1 0 1.239717 -1.788768 0.396120 9 1 0 -1.240492 1.788510 -0.396226 10 1 0 -1.548950 -1.012509 0.786768 11 1 0 -2.385389 -0.347171 -0.663298 12 1 0 1.550361 1.012458 -0.786237 13 1 0 -0.511194 -2.090294 -1.273101 14 1 0 -0.191043 -0.452117 -1.950713 15 1 0 0.191519 0.452949 1.950612 16 1 0 0.510705 2.090890 1.271775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389348 0.000000 3 C 2.412543 1.389351 0.000000 4 C 2.020799 2.677177 3.147029 0.000000 5 C 2.677077 2.879145 2.676887 1.389233 0.000000 6 C 3.146524 2.676424 2.020345 2.412182 1.389179 7 H 1.075999 2.130305 3.378669 2.457314 3.479705 8 H 2.121300 1.075847 2.121357 3.200207 3.574180 9 H 3.200301 3.574355 3.199815 2.121242 1.075839 10 H 3.447199 2.776041 2.392129 2.704942 2.126991 11 H 4.036771 3.479344 2.457058 3.378465 2.130319 12 H 1.074237 2.127341 2.705766 2.392530 2.777403 13 H 3.378745 2.130415 1.076003 4.037004 3.479632 14 H 2.705557 2.127252 1.074237 3.448067 2.776919 15 H 2.392105 2.777175 3.448549 1.074237 2.127472 16 H 2.457224 3.479743 4.036563 1.075983 2.130102 6 7 8 9 10 6 C 0.000000 7 H 4.036179 0.000000 8 H 3.199254 2.437517 0.000000 9 H 2.121254 4.043592 4.424497 0.000000 10 H 1.074245 4.163832 2.920933 3.056195 0.000000 11 H 1.075985 5.000116 4.042519 2.437878 1.801387 12 H 3.448190 1.801503 3.056360 2.922880 4.022507 13 H 2.457041 4.251898 2.437808 4.043007 2.545902 14 H 2.392403 3.756705 3.056360 2.922017 3.106727 15 H 2.705671 2.545072 2.922406 3.056474 2.555647 16 H 3.378265 2.631835 4.043511 2.437285 3.756129 11 12 13 14 15 11 H 0.000000 12 H 4.165792 0.000000 13 H 2.631148 3.756876 0.000000 14 H 2.546292 2.556066 1.801466 0.000000 15 H 3.756750 3.106420 4.165839 4.023162 0.000000 16 H 4.251589 2.545450 5.000297 4.164585 1.801542 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 -0.974716 -1.208233 -0.256562 2 6 0 -1.412489 -0.002737 0.277686 3 6 0 -0.979524 1.204305 -0.256997 4 6 0 0.979855 -1.204203 0.256531 5 6 0 1.412584 0.003006 -0.277660 6 6 0 0.974349 1.207973 0.256966 7 1 0 -1.296308 -2.128418 0.199080 8 1 0 -1.804524 -0.003385 1.279562 9 1 0 1.804863 0.004040 -1.279431 10 1 0 0.819695 1.278751 1.317661 11 1 0 1.296262 2.128635 -0.197455 12 1 0 -0.820598 -1.279996 -1.317261 13 1 0 -1.305000 2.123470 0.197958 14 1 0 -0.825474 1.276065 -1.317707 15 1 0 0.825539 -1.276890 1.317139 16 1 0 1.305191 -2.122945 -0.199330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906521 4.0333738 2.4714964 ********************************************************************** 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 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03224 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50794 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47898 -0.33707 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41865 0.53033 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88004 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98265 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09161 1.12138 1.14690 1.20025 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29578 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40628 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45978 1.48863 1.61267 1.62742 1.67672 Alpha virt. eigenvalues -- 1.77722 1.95831 2.00047 2.28240 2.30810 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373020 0.438586 -0.112799 0.093175 -0.055759 -0.018459 2 C 0.438586 5.303714 0.438346 -0.055728 -0.052628 -0.055860 3 C -0.112799 0.438346 5.373088 -0.018439 -0.055799 0.093460 4 C 0.093175 -0.055728 -0.018439 5.372937 0.438600 -0.112888 5 C -0.055759 -0.052628 -0.055799 0.438600 5.303737 0.438310 6 C -0.018459 -0.055860 0.093460 -0.112888 0.438310 5.373179 7 H 0.387635 -0.044474 0.003383 -0.010540 0.001083 0.000187 8 H -0.042369 0.407672 -0.042366 0.000218 0.000010 0.000215 9 H 0.000218 0.000009 0.000214 -0.042358 0.407690 -0.042362 10 H 0.000462 -0.006401 -0.021020 0.000555 -0.049786 0.397099 11 H 0.000187 0.001083 -0.010563 0.003384 -0.044441 0.387650 12 H 0.397080 -0.049734 0.000556 -0.020974 -0.006381 0.000460 13 H 0.003381 -0.044447 0.387631 0.000187 0.001084 -0.010561 14 H 0.000557 -0.049744 0.397070 0.000460 -0.006384 -0.020995 15 H -0.021004 -0.006390 0.000460 0.397097 -0.049704 0.000558 16 H -0.010535 0.001083 0.000187 0.387646 -0.044503 0.003387 7 8 9 10 11 12 1 C 0.387635 -0.042369 0.000218 0.000462 0.000187 0.397080 2 C -0.044474 0.407672 0.000009 -0.006401 0.001083 -0.049734 3 C 0.003383 -0.042366 0.000214 -0.021020 -0.010563 0.000556 4 C -0.010540 0.000218 -0.042358 0.000555 0.003384 -0.020974 5 C 0.001083 0.000010 0.407690 -0.049786 -0.044441 -0.006381 6 C 0.000187 0.000215 -0.042362 0.397099 0.387650 0.000460 7 H 0.471774 -0.002377 -0.000016 -0.000011 0.000000 -0.024082 8 H -0.002377 0.468719 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468676 0.002276 -0.002376 0.000396 10 H -0.000011 0.000398 0.002276 0.474473 -0.024080 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024080 0.471719 -0.000011 12 H -0.024082 0.002274 0.000396 -0.000005 -0.000011 0.474379 13 H -0.000062 -0.002374 -0.000016 -0.000561 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000398 0.000960 -0.000562 0.001854 15 H -0.000564 0.000396 0.002272 0.001856 -0.000042 0.000958 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003381 0.000557 -0.021004 -0.010535 2 C -0.044447 -0.049744 -0.006390 0.001083 3 C 0.387631 0.397070 0.000460 0.000187 4 C 0.000187 0.000460 0.397097 0.387646 5 C 0.001084 -0.006384 -0.049704 -0.044503 6 C -0.010561 -0.020995 0.000558 0.003387 7 H -0.000062 -0.000042 -0.000564 -0.000292 8 H -0.002374 0.002274 0.000396 -0.000016 9 H -0.000016 0.000398 0.002272 -0.002378 10 H -0.000561 0.000960 0.001856 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000958 -0.000563 13 H 0.471729 -0.024076 -0.000011 0.000000 14 H -0.024076 0.474401 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474329 -0.024074 16 H 0.000000 -0.000011 -0.024074 0.471771 Mulliken atomic charges: 1 1 C -0.433378 2 C -0.225088 3 C -0.433409 4 C -0.433332 5 C -0.225130 6 C -0.433380 7 H 0.218397 8 H 0.207338 9 H 0.207354 10 H 0.223828 11 H 0.218421 12 H 0.223834 13 H 0.218431 14 H 0.223844 15 H 0.223867 16 H 0.218402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 2 C -0.017750 3 C 0.008867 4 C 0.008937 5 C -0.017776 6 C 0.008869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3736 YY= -35.6408 ZZ= -36.8774 XY= -0.0184 XZ= -2.0261 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3232 ZZ= 2.0865 XY= -0.0184 XZ= -2.0261 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0042 ZZZ= -0.0006 XYY= -0.0010 XXY= 0.0045 XXZ= -0.0027 XZZ= -0.0014 YZZ= -0.0047 YYZ= 0.0002 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6664 YYYY= -308.2073 ZZZZ= -86.4963 XXXY= -0.1251 XXXZ= -13.2467 YYYX= -0.0358 YYYZ= -0.0242 ZZZX= -2.6551 ZZZY= -0.0087 XXYY= -111.4915 XXZZ= -73.4659 YYZZ= -68.8282 XXYZ= -0.0095 YYXZ= -4.0253 ZZXY= -0.0059 N-N= 2.317552023150D+02 E-N=-1.001851029299D+03 KE= 2.312264186962D+02 1|1|UNPC-CHWS-275|FTS|RHF|3-21G|C6H10|CMA209|01-Feb-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.5500216 718,0.2700808306,-0.0097956674|C,1.0138322446,-0.982859208,-0.27984884 21|C,-0.0934510626,-1.1123701663,-1.1089725909|C,0.0930946906,1.112767 9191,1.1086279911|C,-1.0141599022,0.9827395269,0.2797449969|C,-1.54967 46231,-0.2703845845,0.010073942|H,2.3851035944,0.3460778535,0.6644712| H,1.2397171568,-1.7887681627,0.396120062|H,-1.2404923368,1.7885100012, -0.3962263974|H,-1.5489504191,-1.0125090854,0.7867675707|H,-2.38538866 63,-0.3471706893,-0.6632983612|H,1.5503607024,1.0124578304,-0.78623686 86|H,-0.5111942999,-2.0902939908,-1.2731007864|H,-0.1910429145,-0.4521 170251,-1.9507132439|H,0.191518915,0.4529486034,1.9506118724|H,0.51070 5249,2.0908903471,1.2717751228||Version=EM64W-G09RevC.01|State=1-A|HF= -231.6193223|RMSD=4.354e-009|RMSF=4.373e-005|Dipole=0.0000118,-0.00008 15,-0.0000344|Quadrupole=-1.1214317,0.9740708,0.1473609,2.146452,2.670 464,-1.3266882|PG=C01 [X(C6H10)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 13:46:16 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=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_ts_guess2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5500216718,0.2700808306,-0.0097956674 C,0,1.0138322446,-0.982859208,-0.2798488421 C,0,-0.0934510626,-1.1123701663,-1.1089725909 C,0,0.0930946906,1.1127679191,1.1086279911 C,0,-1.0141599022,0.9827395269,0.2797449969 C,0,-1.5496746231,-0.2703845845,0.010073942 H,0,2.3851035944,0.3460778535,0.6644712 H,0,1.2397171568,-1.7887681627,0.396120062 H,0,-1.2404923368,1.7885100012,-0.3962263974 H,0,-1.5489504191,-1.0125090854,0.7867675707 H,0,-2.3853886663,-0.3471706893,-0.6632983612 H,0,1.5503607024,1.0124578304,-0.7862368686 H,0,-0.5111942999,-2.0902939908,-1.2731007864 H,0,-0.1910429145,-0.4521170251,-1.9507132439 H,0,0.191518915,0.4529486034,1.9506118724 H,0,0.510705249,2.0908903471,1.2717751228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3894 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.147 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7334 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0136 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.872 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.5991 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0986 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8205 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5067 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1894 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1944 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7459 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0233 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8633 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.634 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0631 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8165 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7333 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0915 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.5884 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8938 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0055 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8256 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4974 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1942 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1997 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7598 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0401 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6641 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8528 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0301 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8096 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7391 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9725 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7522 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0406 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8192 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.4692 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.9783 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.222 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.1893 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2594 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5403 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9516 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1882 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -179.9879 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.6008 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7225 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.776 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8023 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9881 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0654 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4871 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.9771 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1561 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2689 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2012 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.6198 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -179.9551 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2226 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -179.9564 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5313 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7258 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9893 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8065 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4784 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.729 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0139 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7184 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.7922 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.8078 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9956 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4938 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0938 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 1.550022 0.270081 -0.009796 2 6 0 1.013832 -0.982859 -0.279849 3 6 0 -0.093451 -1.112370 -1.108973 4 6 0 0.093095 1.112768 1.108628 5 6 0 -1.014160 0.982740 0.279745 6 6 0 -1.549675 -0.270385 0.010074 7 1 0 2.385104 0.346078 0.664471 8 1 0 1.239717 -1.788768 0.396120 9 1 0 -1.240492 1.788510 -0.396226 10 1 0 -1.548950 -1.012509 0.786768 11 1 0 -2.385389 -0.347171 -0.663298 12 1 0 1.550361 1.012458 -0.786237 13 1 0 -0.511194 -2.090294 -1.273101 14 1 0 -0.191043 -0.452117 -1.950713 15 1 0 0.191519 0.452949 1.950612 16 1 0 0.510705 2.090890 1.271775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389348 0.000000 3 C 2.412543 1.389351 0.000000 4 C 2.020799 2.677177 3.147029 0.000000 5 C 2.677077 2.879145 2.676887 1.389233 0.000000 6 C 3.146524 2.676424 2.020345 2.412182 1.389179 7 H 1.075999 2.130305 3.378669 2.457314 3.479705 8 H 2.121300 1.075847 2.121357 3.200207 3.574180 9 H 3.200301 3.574355 3.199815 2.121242 1.075839 10 H 3.447199 2.776041 2.392129 2.704942 2.126991 11 H 4.036771 3.479344 2.457058 3.378465 2.130319 12 H 1.074237 2.127341 2.705766 2.392530 2.777403 13 H 3.378745 2.130415 1.076003 4.037004 3.479632 14 H 2.705557 2.127252 1.074237 3.448067 2.776919 15 H 2.392105 2.777175 3.448549 1.074237 2.127472 16 H 2.457224 3.479743 4.036563 1.075983 2.130102 6 7 8 9 10 6 C 0.000000 7 H 4.036179 0.000000 8 H 3.199254 2.437517 0.000000 9 H 2.121254 4.043592 4.424497 0.000000 10 H 1.074245 4.163832 2.920933 3.056195 0.000000 11 H 1.075985 5.000116 4.042519 2.437878 1.801387 12 H 3.448190 1.801503 3.056360 2.922880 4.022507 13 H 2.457041 4.251898 2.437808 4.043007 2.545902 14 H 2.392403 3.756705 3.056360 2.922017 3.106727 15 H 2.705671 2.545072 2.922406 3.056474 2.555647 16 H 3.378265 2.631835 4.043511 2.437285 3.756129 11 12 13 14 15 11 H 0.000000 12 H 4.165792 0.000000 13 H 2.631148 3.756876 0.000000 14 H 2.546292 2.556066 1.801466 0.000000 15 H 3.756750 3.106420 4.165839 4.023162 0.000000 16 H 4.251589 2.545450 5.000297 4.164585 1.801542 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 -0.974716 -1.208233 -0.256562 2 6 0 -1.412489 -0.002737 0.277686 3 6 0 -0.979524 1.204305 -0.256997 4 6 0 0.979855 -1.204203 0.256531 5 6 0 1.412584 0.003006 -0.277660 6 6 0 0.974349 1.207973 0.256966 7 1 0 -1.296308 -2.128418 0.199080 8 1 0 -1.804524 -0.003385 1.279562 9 1 0 1.804863 0.004040 -1.279431 10 1 0 0.819695 1.278751 1.317661 11 1 0 1.296262 2.128635 -0.197455 12 1 0 -0.820598 -1.279996 -1.317261 13 1 0 -1.305000 2.123470 0.197958 14 1 0 -0.825474 1.276065 -1.317707 15 1 0 0.825539 -1.276890 1.317139 16 1 0 1.305191 -2.122945 -0.199330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906521 4.0333738 2.4714964 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7552023150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_ts_guess2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322343 A.U. after 1 cycles Convg = 0.1701D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-08 6.73D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.02D-09 9.62D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.30D-10 2.70D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.27D-12 4.79D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.38D-14 8.20D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-07 9.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.59D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03224 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65471 -0.63083 -0.60681 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50794 -0.50753 -0.50300 Alpha occ. eigenvalues -- -0.47898 -0.33707 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33095 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41865 0.53033 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88004 0.88840 0.89367 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98265 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07488 1.09161 1.12138 1.14690 1.20025 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29578 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40628 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45978 1.48863 1.61267 1.62742 1.67672 Alpha virt. eigenvalues -- 1.77722 1.95831 2.00047 2.28240 2.30810 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373019 0.438586 -0.112799 0.093175 -0.055759 -0.018459 2 C 0.438586 5.303714 0.438346 -0.055728 -0.052628 -0.055860 3 C -0.112799 0.438346 5.373088 -0.018439 -0.055799 0.093460 4 C 0.093175 -0.055728 -0.018439 5.372937 0.438600 -0.112888 5 C -0.055759 -0.052628 -0.055799 0.438600 5.303737 0.438310 6 C -0.018459 -0.055860 0.093460 -0.112888 0.438310 5.373179 7 H 0.387635 -0.044474 0.003383 -0.010540 0.001083 0.000187 8 H -0.042369 0.407672 -0.042366 0.000218 0.000010 0.000215 9 H 0.000218 0.000009 0.000214 -0.042358 0.407690 -0.042362 10 H 0.000462 -0.006401 -0.021020 0.000555 -0.049786 0.397099 11 H 0.000187 0.001083 -0.010563 0.003384 -0.044441 0.387650 12 H 0.397080 -0.049734 0.000556 -0.020974 -0.006381 0.000460 13 H 0.003381 -0.044447 0.387631 0.000187 0.001084 -0.010561 14 H 0.000557 -0.049744 0.397070 0.000460 -0.006384 -0.020995 15 H -0.021004 -0.006390 0.000460 0.397097 -0.049704 0.000558 16 H -0.010535 0.001083 0.000187 0.387646 -0.044503 0.003387 7 8 9 10 11 12 1 C 0.387635 -0.042369 0.000218 0.000462 0.000187 0.397080 2 C -0.044474 0.407672 0.000009 -0.006401 0.001083 -0.049734 3 C 0.003383 -0.042366 0.000214 -0.021020 -0.010563 0.000556 4 C -0.010540 0.000218 -0.042358 0.000555 0.003384 -0.020974 5 C 0.001083 0.000010 0.407690 -0.049786 -0.044441 -0.006381 6 C 0.000187 0.000215 -0.042362 0.397099 0.387650 0.000460 7 H 0.471774 -0.002377 -0.000016 -0.000011 0.000000 -0.024082 8 H -0.002377 0.468719 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468676 0.002276 -0.002376 0.000396 10 H -0.000011 0.000398 0.002276 0.474473 -0.024080 -0.000005 11 H 0.000000 -0.000016 -0.002376 -0.024080 0.471719 -0.000011 12 H -0.024082 0.002274 0.000396 -0.000005 -0.000011 0.474379 13 H -0.000062 -0.002374 -0.000016 -0.000561 -0.000292 -0.000042 14 H -0.000042 0.002274 0.000398 0.000960 -0.000562 0.001854 15 H -0.000564 0.000396 0.002272 0.001856 -0.000042 0.000958 16 H -0.000292 -0.000016 -0.002378 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003381 0.000557 -0.021004 -0.010535 2 C -0.044447 -0.049744 -0.006390 0.001083 3 C 0.387631 0.397070 0.000460 0.000187 4 C 0.000187 0.000460 0.397097 0.387646 5 C 0.001084 -0.006384 -0.049704 -0.044503 6 C -0.010561 -0.020995 0.000558 0.003387 7 H -0.000062 -0.000042 -0.000564 -0.000292 8 H -0.002374 0.002274 0.000396 -0.000016 9 H -0.000016 0.000398 0.002272 -0.002378 10 H -0.000561 0.000960 0.001856 -0.000042 11 H -0.000292 -0.000562 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000958 -0.000563 13 H 0.471729 -0.024076 -0.000011 0.000000 14 H -0.024076 0.474401 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474329 -0.024074 16 H 0.000000 -0.000011 -0.024074 0.471771 Mulliken atomic charges: 1 1 C -0.433378 2 C -0.225088 3 C -0.433409 4 C -0.433332 5 C -0.225130 6 C -0.433380 7 H 0.218397 8 H 0.207338 9 H 0.207354 10 H 0.223828 11 H 0.218421 12 H 0.223834 13 H 0.218431 14 H 0.223844 15 H 0.223867 16 H 0.218402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 2 C -0.017750 3 C 0.008867 4 C 0.008937 5 C -0.017776 6 C 0.008869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084056 2 C -0.212317 3 C 0.084166 4 C 0.084229 5 C -0.212429 6 C 0.084215 7 H 0.018028 8 H 0.027435 9 H 0.027458 10 H -0.009783 11 H 0.018019 12 H -0.009706 13 H 0.018015 14 H -0.009729 15 H -0.009672 16 H 0.018016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092378 2 C -0.184882 3 C 0.092453 4 C 0.092572 5 C -0.184972 6 C 0.092450 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3736 YY= -35.6408 ZZ= -36.8774 XY= -0.0184 XZ= -2.0261 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3232 ZZ= 2.0865 XY= -0.0184 XZ= -2.0261 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0042 ZZZ= -0.0006 XYY= -0.0010 XXY= 0.0045 XXZ= -0.0027 XZZ= -0.0014 YZZ= -0.0047 YYZ= 0.0002 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6664 YYYY= -308.2073 ZZZZ= -86.4963 XXXY= -0.1251 XXXZ= -13.2467 YYYX= -0.0358 YYYZ= -0.0242 ZZZX= -2.6551 ZZZY= -0.0087 XXYY= -111.4915 XXZZ= -73.4659 YYZZ= -68.8282 XXYZ= -0.0095 YYXZ= -4.0253 ZZXY= -0.0059 N-N= 2.317552023150D+02 E-N=-1.001851028878D+03 KE= 2.312264185608D+02 Exact polarizability: 64.162 -0.019 70.945 -5.801 -0.013 49.762 Approx polarizability: 63.865 -0.017 69.197 -7.398 -0.017 45.873 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9609 -2.2328 0.0007 0.0009 0.0010 4.0978 Low frequencies --- 4.2257 209.5535 395.9381 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9609 209.5533 395.9381 Red. masses -- 9.8836 2.2190 6.7665 Frc consts -- 3.8961 0.0574 0.6250 IR Inten -- 5.8461 1.5748 0.0000 Raman Activ -- 0.0003 0.0000 16.9276 Depolar (P) -- 0.3640 0.4764 0.3833 Depolar (U) -- 0.5337 0.6454 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.06 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.06 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.24 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.04 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 -- 419.1847 422.0359 497.0843 Red. masses -- 4.3760 1.9979 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0001 6.3501 0.0000 Raman Activ -- 17.2266 0.0001 3.8850 Depolar (P) -- 0.7500 0.6527 0.5424 Depolar (U) -- 0.8571 0.7898 0.7033 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 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.03 0.28 12 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.03 -0.36 -0.08 15 1 0.26 -0.23 0.04 -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 -- 528.0612 574.7594 876.2212 Red. masses -- 1.5775 2.6371 1.6017 Frc consts -- 0.2592 0.5133 0.7245 IR Inten -- 1.2923 0.0000 170.7026 Raman Activ -- 0.0000 36.2076 0.0526 Depolar (P) -- 0.7120 0.7495 0.7238 Depolar (U) -- 0.8318 0.8568 0.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.34 0.03 -0.10 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.30 0.00 -0.16 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.36 0.00 -0.19 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.04 0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.13 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.33 -0.03 -0.10 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.04 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 876.6534 905.2299 909.6227 Red. masses -- 1.3923 1.1816 1.1447 Frc consts -- 0.6304 0.5705 0.5581 IR Inten -- 0.9232 30.1620 0.0092 Raman Activ -- 9.6989 0.0002 0.7394 Depolar (P) -- 0.7224 0.6904 0.7500 Depolar (U) -- 0.8389 0.8169 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.01 0.00 3 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.02 0.04 5 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.33 -0.02 -0.16 0.42 -0.02 0.16 -0.21 -0.11 -0.26 8 1 -0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.39 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.13 -0.05 -0.03 0.17 -0.03 0.05 -0.29 -0.20 -0.07 11 1 0.28 0.02 0.15 0.42 -0.02 0.17 0.20 0.11 0.25 12 1 0.15 0.06 0.04 0.18 -0.02 0.05 0.28 0.20 0.07 13 1 -0.33 0.02 -0.16 -0.42 -0.02 -0.16 0.21 -0.11 0.26 14 1 0.15 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 15 1 -0.13 0.05 -0.03 -0.17 -0.03 -0.05 0.29 -0.19 0.07 16 1 0.28 -0.02 0.15 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1099 1087.1453 1097.1040 Red. masses -- 1.2972 1.9468 1.2734 Frc consts -- 0.7938 1.3557 0.9030 IR Inten -- 3.4891 0.0004 38.3913 Raman Activ -- 0.0002 36.3523 0.0008 Depolar (P) -- 0.1857 0.1281 0.1925 Depolar (U) -- 0.3132 0.2271 0.3228 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 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.22 0.14 0.22 0.28 0.11 0.14 0.20 8 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.03 0.09 -0.01 -0.24 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 13 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 14 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3884 1135.2891 1137.2538 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7604 1.2929 0.7819 IR Inten -- 0.0002 4.2936 2.7777 Raman Activ -- 3.5605 0.0003 0.0001 Depolar (P) -- 0.7500 0.5894 0.6652 Depolar (U) -- 0.8571 0.7416 0.7990 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 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.31 -0.26 -0.10 -0.24 0.12 0.06 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 0.26 0.16 -0.10 0.31 0.27 -0.09 0.23 0.12 -0.06 14 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.22 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.25 -0.16 0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8820 1221.9091 1247.3181 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0051 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0004 Raman Activ -- 20.9684 12.5953 7.7105 Depolar (P) -- 0.6642 0.0862 0.7500 Depolar (U) -- 0.7982 0.1588 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 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.07 0.09 14 1 -0.16 -0.01 -0.01 -0.44 0.03 -0.12 0.33 0.05 0.05 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 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 22 23 24 A A A Frequencies -- 1267.1120 1367.7801 1391.5605 Red. masses -- 1.3422 1.4596 1.8721 Frc consts -- 1.2697 1.6088 2.1359 IR Inten -- 6.2095 2.9332 0.0000 Raman Activ -- 0.0003 0.0004 23.8762 Depolar (P) -- 0.5793 0.3779 0.2107 Depolar (U) -- 0.7336 0.5485 0.3481 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 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 -- 1411.8253 1414.4158 1575.1766 Red. masses -- 1.3659 1.9615 1.4008 Frc consts -- 1.6041 2.3120 2.0478 IR Inten -- 0.0009 1.1707 4.9096 Raman Activ -- 26.0918 0.0205 0.0001 Depolar (P) -- 0.7500 0.7332 0.7164 Depolar (U) -- 0.8571 0.8461 0.8348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.61 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 10 1 0.07 -0.19 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 11 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.08 0.21 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 -0.08 -0.20 0.04 0.12 0.37 -0.04 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 -- 1605.9242 1677.6897 1679.4538 Red. masses -- 1.2443 1.4318 1.2231 Frc consts -- 1.8907 2.3745 2.0326 IR Inten -- 0.0001 0.1998 11.5086 Raman Activ -- 18.3246 0.0023 0.0360 Depolar (P) -- 0.7500 0.7344 0.7479 Depolar (U) -- 0.8571 0.8468 0.8558 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 -0.04 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.05 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.16 0.34 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.08 -0.26 0.01 -0.10 -0.33 0.03 0.07 0.32 -0.04 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 -0.07 0.14 0.31 12 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.08 0.34 -0.05 13 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.16 0.33 14 1 -0.08 0.26 0.01 0.11 -0.34 -0.03 0.08 -0.34 -0.05 15 1 0.08 -0.26 -0.02 0.11 -0.35 -0.03 0.07 -0.31 -0.04 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.30 -0.07 -0.14 0.30 31 32 33 A A A Frequencies -- 1680.6986 1731.9550 3299.2153 Red. masses -- 1.2186 2.5155 1.0604 Frc consts -- 2.0280 4.4458 6.8006 IR Inten -- 0.0224 0.0000 19.0113 Raman Activ -- 18.7089 3.3414 0.0144 Depolar (P) -- 0.7470 0.7500 0.2935 Depolar (U) -- 0.8552 0.8571 0.4538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 -0.05 0.14 0.31 0.03 -0.02 -0.22 0.11 0.32 -0.17 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 10 1 -0.08 -0.34 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 11 1 0.06 -0.16 -0.34 -0.03 0.02 0.22 0.11 0.32 -0.16 12 1 0.07 0.31 -0.04 -0.04 -0.32 0.06 -0.04 0.01 0.26 13 1 -0.05 -0.14 0.32 -0.03 -0.02 0.22 0.11 -0.33 -0.17 14 1 0.07 -0.31 -0.04 0.04 -0.32 -0.06 -0.04 -0.01 0.26 15 1 -0.08 0.33 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 16 1 0.06 0.16 -0.34 0.03 0.02 -0.22 0.11 -0.32 -0.16 34 35 36 A A A Frequencies -- 3299.6940 3304.0250 3306.0576 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8074 IR Inten -- 0.0016 0.0021 42.1416 Raman Activ -- 48.6606 149.4086 0.0018 Depolar (P) -- 0.7500 0.2677 0.6878 Depolar (U) -- 0.8571 0.4224 0.8151 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 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 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 -0.11 -0.32 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.01 0.34 11 1 0.11 0.32 -0.17 -0.10 -0.30 0.15 0.11 0.31 -0.16 12 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.05 0.02 0.33 13 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.05 0.01 -0.33 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.32 0.17 -0.10 0.30 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.9460 3319.5162 3372.5020 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0511 7.0355 7.4693 IR Inten -- 26.5546 0.0027 6.2401 Raman Activ -- 0.0361 319.7347 0.0047 Depolar (P) -- 0.1197 0.1418 0.5874 Depolar (U) -- 0.2139 0.2483 0.7401 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 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.05 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 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 9 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 13 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 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 -- 3378.1358 3378.4889 3383.0098 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4995 IR Inten -- 0.0004 0.0044 43.2979 Raman Activ -- 124.7131 93.2836 0.0108 Depolar (P) -- 0.6437 0.7495 0.6908 Depolar (U) -- 0.7832 0.8568 0.8171 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 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 4 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.10 -0.30 0.15 0.09 0.26 -0.12 0.09 0.27 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 10 1 0.06 -0.03 -0.37 -0.05 0.02 0.36 0.06 -0.03 -0.36 11 1 0.10 0.30 -0.14 -0.09 -0.26 0.13 0.09 0.27 -0.13 12 1 -0.06 0.03 0.37 0.05 -0.02 -0.35 0.06 -0.03 -0.37 13 1 -0.09 0.27 0.13 -0.10 0.30 0.14 0.09 -0.27 -0.13 14 1 -0.05 -0.03 0.32 -0.06 -0.03 0.40 0.06 0.03 -0.36 15 1 0.05 0.03 -0.33 0.06 0.03 -0.39 0.06 0.03 -0.37 16 1 0.09 -0.27 -0.13 0.10 -0.29 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13395 447.45200 730.22207 X 0.99990 -0.00125 -0.01382 Y 0.00125 1.00000 -0.00003 Z 0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11861 Rotational constants (GHZ): 4.59065 4.03337 2.47150 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.7 (Joules/Mol) 95.77119 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.67 603.11 607.21 715.19 (Kelvin) 759.76 826.95 1260.69 1261.31 1302.42 1308.74 1466.27 1564.16 1578.49 1593.28 1633.43 1636.25 1676.00 1758.05 1794.61 1823.09 1967.93 2002.14 2031.30 2035.03 2266.32 2310.56 2413.82 2416.36 2418.15 2491.89 4746.83 4747.52 4753.75 4756.67 4772.34 4776.04 4852.27 4860.38 4860.89 4867.39 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814975D-57 -57.088856 -131.451948 Total V=0 0.129370D+14 13.111834 30.191114 Vib (Bot) 0.217335D-69 -69.662870 -160.404687 Vib (Bot) 1 0.947978D+00 -0.023202 -0.053424 Vib (Bot) 2 0.451497D+00 -0.345345 -0.795187 Vib (Bot) 3 0.419144D+00 -0.377637 -0.869541 Vib (Bot) 4 0.415405D+00 -0.381528 -0.878501 Vib (Bot) 5 0.331489D+00 -0.479531 -1.104161 Vib (Bot) 6 0.303407D+00 -0.517974 -1.192679 Vib (Bot) 7 0.266514D+00 -0.574281 -1.322330 Vib (V=0) 0.345000D+01 0.537820 1.238375 Vib (V=0) 1 0.157176D+01 0.196385 0.452194 Vib (V=0) 2 0.117368D+01 0.069551 0.160147 Vib (V=0) 3 0.115244D+01 0.061619 0.141884 Vib (V=0) 4 0.115005D+01 0.060716 0.139803 Vib (V=0) 5 0.109990D+01 0.041355 0.095223 Vib (V=0) 6 0.108486D+01 0.035372 0.081447 Vib (V=0) 7 0.106659D+01 0.027999 0.064471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128297D+06 5.108217 11.762105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039193 -0.000119159 -0.000071486 2 6 0.000069842 0.000071079 0.000005466 3 6 -0.000003060 0.000077016 0.000059312 4 6 0.000012792 0.000009179 -0.000036351 5 6 0.000055693 0.000100091 0.000034781 6 6 -0.000038435 -0.000165580 0.000000141 7 1 -0.000002613 -0.000015641 -0.000011367 8 1 -0.000020492 0.000002261 0.000013239 9 1 0.000013525 -0.000001733 -0.000015597 10 1 -0.000014649 -0.000016932 -0.000008064 11 1 0.000002870 0.000033283 -0.000011758 12 1 -0.000014538 0.000011524 0.000009223 13 1 0.000030901 -0.000000348 0.000015784 14 1 -0.000014882 0.000003822 -0.000004980 15 1 -0.000028055 0.000005801 -0.000004000 16 1 -0.000009704 0.000005337 0.000025656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165580 RMS 0.000043732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157267 RMS 0.000028957 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27707 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02540 0.02690 0.02834 0.02950 Eigenvalues --- 0.03104 0.03642 0.03927 0.04882 0.05161 Eigenvalues --- 0.05728 0.07220 0.07924 0.08185 0.08290 Eigenvalues --- 0.08513 0.08843 0.09573 0.14242 0.14941 Eigenvalues --- 0.15546 0.16610 0.29212 0.38967 0.39053 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39646 Eigenvalues --- 0.39761 0.39761 0.39919 0.46495 0.47689 Eigenvalues --- 0.53279 0.59827 Eigenvectors required to have negative eigenvalues: A16 A10 A1 A25 R1 1 0.25440 -0.25435 0.25433 -0.25431 0.24273 R5 R13 R10 A29 A11 1 -0.24273 -0.24267 0.24263 0.15551 0.15543 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047411 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 -0.00016 0.00000 -0.00015 -0.00015 2.62534 R2 5.94607 0.00001 0.00000 0.00027 0.00027 5.94634 R3 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.62549 -0.00005 0.00000 -0.00016 -0.00016 2.62534 R6 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R7 5.94702 -0.00003 0.00000 -0.00068 -0.00068 5.94634 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R10 2.62527 -0.00001 0.00000 0.00007 0.00007 2.62534 R11 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R12 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R13 2.62517 0.00015 0.00000 0.00017 0.00017 2.62534 R14 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R15 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00764 -0.00002 0.00000 0.00014 0.00014 1.00778 A2 2.07718 0.00001 0.00000 -0.00010 -0.00010 2.07708 A3 2.07471 0.00001 0.00000 0.00004 0.00004 2.07474 A4 2.45392 0.00002 0.00000 0.00041 0.00041 2.45433 A5 1.69469 -0.00001 0.00000 -0.00032 -0.00032 1.69437 A6 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A7 2.10324 -0.00002 0.00000 -0.00010 -0.00010 2.10314 A8 2.06279 0.00002 0.00000 0.00003 0.00003 2.06283 A9 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A10 1.00786 0.00006 0.00000 -0.00007 -0.00007 1.00778 A11 2.07735 -0.00005 0.00000 -0.00027 -0.00027 2.07707 A12 2.07456 0.00002 0.00000 0.00019 0.00019 2.07474 A13 2.45453 -0.00002 0.00000 -0.00019 -0.00019 2.45433 A14 1.69407 -0.00001 0.00000 0.00030 0.00030 1.69437 A15 1.98647 0.00002 0.00000 0.00004 0.00004 1.98651 A16 1.00764 -0.00004 0.00000 0.00015 0.00015 1.00778 A17 1.69457 0.00001 0.00000 -0.00019 -0.00019 1.69437 A18 2.45373 0.00002 0.00000 0.00060 0.00060 2.45433 A19 2.07509 -0.00002 0.00000 -0.00034 -0.00034 2.07474 A20 2.07704 0.00003 0.00000 0.00004 0.00004 2.07708 A21 1.98663 -0.00001 0.00000 -0.00012 -0.00012 1.98651 A22 2.10308 0.00002 0.00000 0.00007 0.00007 2.10314 A23 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A24 2.06297 -0.00001 0.00000 -0.00015 -0.00015 2.06283 A25 1.00810 0.00003 0.00000 -0.00032 -0.00032 1.00778 A26 1.69367 0.00002 0.00000 0.00070 0.00070 1.69437 A27 2.45505 -0.00003 0.00000 -0.00072 -0.00072 2.45433 A28 2.07437 0.00003 0.00000 0.00037 0.00037 2.07474 A29 2.07747 -0.00003 0.00000 -0.00039 -0.00039 2.07707 A30 1.98635 0.00000 0.00000 0.00016 0.00016 1.98651 D1 0.76339 -0.00003 0.00000 -0.00023 -0.00023 0.76316 D2 -2.02410 -0.00001 0.00000 0.00014 0.00014 -2.02396 D3 3.10236 -0.00001 0.00000 0.00032 0.00032 3.10268 D4 0.31487 0.00000 0.00000 0.00070 0.00070 0.31556 D5 -0.62516 0.00001 0.00000 0.00013 0.00013 -0.62503 D6 2.87053 0.00002 0.00000 0.00051 0.00051 2.87103 D7 -3.14121 -0.00001 0.00000 -0.00038 -0.00038 3.14159 D8 1.05107 -0.00002 0.00000 -0.00043 -0.00043 1.05064 D9 -1.43447 -0.00002 0.00000 -0.00105 -0.00105 -1.43552 D10 1.43570 0.00002 0.00000 -0.00018 -0.00018 1.43552 D11 -0.65520 0.00001 0.00000 -0.00023 -0.00023 -0.65543 D12 -3.14075 0.00001 0.00000 -0.00085 -0.00085 3.14159 D13 -1.05048 0.00001 0.00000 -0.00016 -0.00016 -1.05064 D14 -3.14138 0.00000 0.00000 -0.00021 -0.00021 3.14159 D15 0.65626 0.00000 0.00000 -0.00083 -0.00083 0.65543 D16 -0.76310 -0.00001 0.00000 -0.00006 -0.00006 -0.76316 D17 -3.10278 -0.00001 0.00000 0.00009 0.00009 -3.10268 D18 0.62487 0.00001 0.00000 0.00016 0.00016 0.62503 D19 2.02437 -0.00002 0.00000 -0.00041 -0.00041 2.02396 D20 -0.31530 -0.00002 0.00000 -0.00026 -0.00026 -0.31556 D21 -2.87084 0.00000 0.00000 -0.00019 -0.00019 -2.87103 D22 -3.14119 0.00001 0.00000 -0.00040 -0.00040 3.14159 D23 -1.04992 -0.00001 0.00000 -0.00072 -0.00072 -1.05064 D24 1.43586 0.00001 0.00000 -0.00034 -0.00034 1.43552 D25 -1.43468 0.00000 0.00000 -0.00084 -0.00084 -1.43552 D26 0.65659 -0.00001 0.00000 -0.00116 -0.00116 0.65543 D27 -3.14081 0.00001 0.00000 -0.00078 -0.00078 3.14159 D28 1.05108 -0.00001 0.00000 -0.00044 -0.00044 1.05064 D29 -3.14083 -0.00002 0.00000 -0.00076 -0.00076 3.14159 D30 -0.65505 0.00000 0.00000 -0.00039 -0.00039 -0.65543 D31 0.76316 0.00000 0.00000 0.00000 0.00000 0.76316 D32 -2.02439 0.00000 0.00000 0.00043 0.00043 -2.02396 D33 -0.62494 0.00000 0.00000 -0.00009 -0.00009 -0.62503 D34 2.87069 0.00000 0.00000 0.00034 0.00034 2.87103 D35 3.10196 0.00001 0.00000 0.00073 0.00073 3.10268 D36 0.31440 0.00001 0.00000 0.00116 0.00116 0.31556 D37 -0.76303 -0.00003 0.00000 -0.00013 -0.00013 -0.76316 D38 0.62469 0.00000 0.00000 0.00034 0.00034 0.62503 D39 -3.10333 -0.00001 0.00000 0.00065 0.00065 -3.10268 D40 2.02450 -0.00003 0.00000 -0.00055 -0.00054 2.02396 D41 -2.87096 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D42 -0.31580 0.00000 0.00000 0.00023 0.00023 -0.31556 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001621 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-1.341499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = -0.0002 ! ! R2 R(1,6) 3.1465 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.147 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7334 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0136 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.872 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.5991 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0986 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8205 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5067 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1894 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1944 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7459 -DE/DX = 0.0001 ! ! A11 A(2,3,13) 119.0233 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8633 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.634 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0631 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8165 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7333 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0915 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.5884 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8938 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0055 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8256 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4974 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1942 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1997 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7598 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0401 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6641 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8528 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0301 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8096 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7391 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9725 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7522 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0406 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8192 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.4692 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 180.0217 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.222 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.1893 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2594 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5403 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 180.0484 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1882 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 180.0121 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.6008 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7225 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.776 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8023 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9881 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0654 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4871 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0229 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1561 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2689 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2012 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.6198 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 180.0449 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2226 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0436 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5313 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7258 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9893 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8065 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4784 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.729 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0139 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7184 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.7922 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.8078 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9956 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4938 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-275|Freq|RHF|3-21G|C6H10|CMA209|01-Feb-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.5500216718,0.2700808306,-0.0097956674|C,1.0138322446,-0. 982859208,-0.2798488421|C,-0.0934510626,-1.1123701663,-1.1089725909|C, 0.0930946906,1.1127679191,1.1086279911|C,-1.0141599022,0.9827395269,0. 2797449969|C,-1.5496746231,-0.2703845845,0.010073942|H,2.3851035944,0. 3460778535,0.6644712|H,1.2397171568,-1.7887681627,0.396120062|H,-1.240 4923368,1.7885100012,-0.3962263974|H,-1.5489504191,-1.0125090854,0.786 7675707|H,-2.3853886663,-0.3471706893,-0.6632983612|H,1.5503607024,1.0 124578304,-0.7862368686|H,-0.5111942999,-2.0902939908,-1.2731007864|H, -0.1910429145,-0.4521170251,-1.9507132439|H,0.191518915,0.4529486034,1 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-0.00005569,-0.00010009,-0.00003478,0.00003844,0.00016558,-0.00000014, 0.00000261,0.00001564,0.00001137,0.00002049,-0.00000226,-0.00001324,-0 .00001352,0.00000173,0.00001560,0.00001465,0.00001693,0.00000806,-0.00 000287,-0.00003328,0.00001176,0.00001454,-0.00001152,-0.00000922,-0.00 003090,0.00000035,-0.00001578,0.00001488,-0.00000382,0.00000498,0.0000 2805,-0.00000580,0.00000400,0.00000970,-0.00000534,-0.00002566|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 01 13:46:24 2013.