Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_fir st_qst2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/5=1,10=4,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95606 0.21906 -0.14664 C -1.87016 -0.45428 0.16916 C -0.54392 0.16945 0.52775 C 0.54392 -0.16945 -0.52775 C 1.87016 0.45428 -0.16917 C 2.95606 -0.21907 0.14665 H -3.87266 -0.27435 -0.40837 H -1.89031 -1.53102 0.16491 H 1.89031 1.53102 -0.16491 H 2.97482 -1.29355 0.15297 H 3.87266 0.27434 0.40836 H -2.97482 1.29354 -0.15297 H -0.20985 -0.19884 1.49267 H -0.6493 1.24639 0.60367 H 0.6493 -1.24639 -0.60367 H 0.20985 0.19885 -1.49266 ------------------ Boat_TS_First_QST2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54392 -0.16945 -0.52775 C 1.87016 0.45428 -0.16917 C 2.95606 -0.21907 0.14665 C -2.95606 0.21906 -0.14664 C -1.87016 -0.45428 0.16916 C -0.54392 0.16945 0.52775 H 0.20985 0.19885 -1.49266 H 1.89031 1.53102 -0.16491 H -1.89031 -1.53102 0.16491 H -0.6493 1.24639 0.60367 H -0.20985 -0.19884 1.49267 H 0.6493 -1.24639 -0.60367 H 3.87266 0.27434 0.40836 H 2.97482 -1.29355 0.15297 H -2.97482 1.29354 -0.15297 H -3.87266 -0.27435 -0.40837 Iteration 1 RMS(Cart)= 0.13556756 RMS(Int)= 0.97869385 Iteration 2 RMS(Cart)= 0.12607791 RMS(Int)= 0.93132139 Iteration 3 RMS(Cart)= 0.10523572 RMS(Int)= 0.89360925 Iteration 4 RMS(Cart)= 0.08838286 RMS(Int)= 0.86531926 Iteration 5 RMS(Cart)= 0.07015655 RMS(Int)= 0.84405531 Iteration 6 RMS(Cart)= 0.06323903 RMS(Int)= 0.82763606 Iteration 7 RMS(Cart)= 0.05865798 RMS(Int)= 0.81457471 Iteration 8 RMS(Cart)= 0.05465035 RMS(Int)= 0.80436054 Iteration 9 RMS(Cart)= 0.05113222 RMS(Int)= 0.79642464 Iteration 10 RMS(Cart)= 0.04841997 RMS(Int)= 0.79077966 Iteration 11 RMS(Cart)= 0.04555478 RMS(Int)= 0.78638091 Iteration 12 RMS(Cart)= 0.04711458 RMS(Int)= 0.77384328 Iteration 13 RMS(Cart)= 0.04151354 RMS(Int)= 0.76721966 Iteration 14 RMS(Cart)= 0.03965815 RMS(Int)= 0.76413269 Iteration 15 RMS(Cart)= 0.03768901 RMS(Int)= 0.76313976 Iteration 16 RMS(Cart)= 0.02422811 RMS(Int)= 0.76262893 Iteration 17 RMS(Cart)= 0.02513303 RMS(Int)= 0.76274967 Iteration 18 RMS(Cart)= 0.00734339 RMS(Int)= 0.76303145 Iteration 19 RMS(Cart)= 0.00146638 RMS(Int)= 0.76316536 Iteration 20 RMS(Cart)= 0.00072080 RMS(Int)= 0.76325412 Iteration 21 RMS(Cart)= 0.00036639 RMS(Int)= 0.76331840 Iteration 22 RMS(Cart)= 0.00018857 RMS(Int)= 0.76336502 Iteration 23 RMS(Cart)= 0.00010411 RMS(Int)= 0.76339837 Iteration 24 RMS(Cart)= 0.00006546 RMS(Int)= 0.76342188 Iteration 25 RMS(Cart)= 0.00004624 RMS(Int)= 0.76343829 Iteration 26 RMS(Cart)= 0.00003443 RMS(Int)= 0.76344964 Iteration 27 RMS(Cart)= 0.00002585 RMS(Int)= 0.76345747 Iteration 28 RMS(Cart)= 0.00001925 RMS(Int)= 0.76346285 Iteration 29 RMS(Cart)= 0.00001417 RMS(Int)= 0.76346654 Iteration 30 RMS(Cart)= 0.00001031 RMS(Int)= 0.76346908 Iteration 31 RMS(Cart)= 0.00000744 RMS(Int)= 0.76347081 Iteration 32 RMS(Cart)= 0.00000532 RMS(Int)= 0.76347200 Iteration 33 RMS(Cart)= 0.00000379 RMS(Int)= 0.76347282 Iteration 34 RMS(Cart)= 0.00000268 RMS(Int)= 0.76347338 Iteration 35 RMS(Cart)= 0.00000189 RMS(Int)= 0.76347376 Iteration 36 RMS(Cart)= 0.00000133 RMS(Int)= 0.76347403 Iteration 37 RMS(Cart)= 0.00000093 RMS(Int)= 0.76347421 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.76347434 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.76347442 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.76347448 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.76347452 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.76347455 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.76347457 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.76347459 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.76347459 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.76347460 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6329 0.1820 0.1457 0.8004 2 11.2166 7.1183 -4.1408 -4.0983 0.9897 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6342 -0.1820 -0.2170 1.1922 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 7.0871 4.1408 4.1521 1.0027 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6351 -0.1820 -0.2162 1.1875 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6295 0.1820 0.1423 0.7816 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 0.5127 1.0587 0.7153 0.5459 0.7632 18 2.1269 1.9668 -0.1038 -0.1601 1.5428 19 2.1262 2.2797 -0.1034 0.1534 -1.4842 20 2.5476 2.2326 -0.3284 -0.3149 0.9590 21 1.6624 1.7029 0.1235 0.0405 0.3275 22 2.0300 2.0084 -0.0749 -0.0216 0.2887 23 2.1782 2.1307 0.0000 -0.0475 24 2.0888 2.0615 -0.0363 -0.0273 0.7508 25 2.0161 2.0666 0.0364 0.0506 1.3911 26 1.9433 0.9886 -0.7153 -0.9547 1.3348 27 1.9193 1.9973 0.1038 0.0780 0.7513 28 1.9195 2.2684 0.1034 0.3490 3.3755 29 1.8907 2.2492 0.3284 0.3584 1.0914 30 1.9095 1.7175 -0.1235 -0.1920 1.5540 31 1.8802 1.9981 0.0749 0.1179 1.5737 32 1.9433 0.9975 -0.7153 -0.9458 1.3222 33 1.9095 1.7358 -0.1235 -0.1736 1.4057 34 1.8907 2.4636 0.3284 0.5728 1.7442 35 1.9195 2.2623 0.1034 0.3428 3.3157 36 1.9193 1.9015 0.1038 -0.0178 -0.1718 37 1.8802 1.9864 0.0749 0.1061 1.4173 38 2.1782 2.1367 0.0000 -0.0415 39 2.0161 2.0679 0.0363 0.0518 1.4259 40 2.0888 2.0770 -0.0364 -0.0118 0.3242 41 0.5127 0.9205 0.7153 0.4078 0.5701 42 1.6624 1.7661 0.1235 0.1037 0.8393 43 2.5476 2.3098 -0.3284 -0.2377 0.7239 44 2.1262 2.2591 -0.1034 0.1328 -1.2849 45 2.1269 1.9126 -0.1038 -0.2142 2.0643 46 2.0300 2.0569 -0.0749 0.0269 -0.3588 47 0.4686 1.0972 0.7660 0.6287 0.8207 48 -2.6536 -1.8051 0.7657 0.8485 1.1082 49 3.1257 -3.0576 -2.6562 -6.1833 2.3279 50 0.0035 0.3233 0.4850 0.3198 0.6594 51 -0.0201 -0.1865 -0.0494 -0.1664 3.3702 52 3.1409 -3.0889 -0.0497 -6.2297 125.2534 53 -3.1416 -3.1151 0.0000 0.0265 54 0.4122 0.8723 0.3021 0.4602 1.5235 55 -2.3567 -1.6680 0.6639 0.6887 1.0374 56 2.3567 1.4740 -0.6638 -0.8826 1.3296 57 -0.3728 -0.8217 -0.3618 -0.4489 1.2409 58 3.1416 2.9212 -3.1416 -0.2204 0.0702 59 -0.4121 -0.7983 -0.3021 -0.3862 1.2785 60 -3.1416 -3.0941 0.0000 0.0475 61 0.3728 0.6488 0.3618 0.2760 0.7629 62 -2.0006 -1.0705 0.7660 0.9301 1.2142 63 2.1867 3.0879 -2.6562 0.9011 -0.3393 64 0.1189 0.1708 -0.0494 0.0520 -1.0525 65 1.1223 1.8311 0.7657 0.7088 0.9258 66 -0.9735 -0.2937 0.4850 0.6799 1.4017 67 -3.0414 3.0725 -0.0497 6.1139 -122.9202 68 -3.1416 3.1042 0.0000 6.2458 69 -1.0163 -0.8847 0.3021 0.1315 0.4354 70 1.0290 1.7199 0.6638 0.6910 1.0409 71 -1.0290 -1.5025 -0.6639 -0.4735 0.7132 72 1.0964 0.7918 -0.3618 -0.3046 0.8419 73 -3.1416 -2.8867 3.1416 0.2548 0.0811 74 1.0163 0.7854 -0.3021 -0.2309 0.7644 75 -3.1416 3.0796 0.0000 6.2212 76 -1.0964 -0.5989 0.3618 0.4974 1.3750 77 2.0006 1.2124 -0.7660 -0.7882 1.0289 78 -1.1223 -1.8674 -0.7657 -0.7451 0.9732 79 -0.1189 -0.0740 0.0494 0.0449 0.9093 80 3.0414 3.1293 0.0497 0.0880 1.7685 81 -2.1867 -2.6390 2.6562 -0.4522 -0.1703 82 0.9735 0.5643 -0.4850 -0.4092 0.8436 83 -0.4686 -1.1736 -0.7660 -0.7050 0.9203 84 0.0201 0.0821 0.0494 0.0620 1.2555 85 -3.1257 2.8603 2.6562 5.9860 2.2536 86 2.6536 1.9060 -0.7657 -0.7476 0.9764 87 -3.1409 -3.1215 0.0497 0.0193 0.3890 88 -0.0035 -0.3433 -0.4850 -0.3398 0.7006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 1.3162 1.5088 calculate D2E/DX2 analyti! ! R2 R(1,6) 3.7668 5.9356 1.5532 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0747 1.0847 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.394 1.5088 1.3162 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 3.7503 1.5532 5.9356 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0847 1.0747 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.3944 1.5088 1.3162 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0847 1.0747 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0794 1.0855 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.3915 1.3162 1.5088 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0747 1.0847 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0794 1.0734 1.0855 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 60.6569 29.3779 111.3423 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 112.6874 121.8622 109.9689 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 130.6163 121.8248 109.9778 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 127.9195 145.9644 108.3308 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 97.5672 95.249 109.4046 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 115.0738 116.3126 107.7302 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 122.081 124.8021 124.8019 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 118.1136 119.6773 115.5119 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 118.4094 115.5121 119.6776 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 56.6404 111.3421 29.3783 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 114.4367 109.9691 121.8622 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 129.9724 109.9779 121.8248 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 128.8683 108.3308 145.9649 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 98.4056 109.4045 95.2488 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 114.4831 107.7302 116.3125 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 57.1537 111.3423 29.3779 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 99.4557 109.4046 95.249 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 141.1513 108.3308 145.9644 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 129.6181 109.9778 121.8248 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 108.9474 109.9689 121.8622 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 113.812 107.7302 116.3126 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 122.4233 124.8019 124.8021 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 118.4817 115.5119 119.6773 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 119.0025 119.6776 115.5121 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 52.7411 29.3783 111.3421 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 101.189 95.2488 109.4045 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 132.344 145.9649 108.3308 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 129.4359 121.8248 109.9779 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 109.5866 121.8622 109.9691 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 117.8521 116.3125 107.7302 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 62.8677 26.8483 114.6276 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -103.4241 -152.0418 -64.3033 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -175.1864 179.088 -125.2908 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 18.5218 0.198 55.7782 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -10.6876 -1.1523 -6.8108 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -176.9793 179.9577 174.2583 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) -178.4815 -180.0 -180.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) 49.9817 23.6146 58.2284 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) -95.5673 -135.0273 -58.9549 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) 84.456 135.0266 58.9551 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) -47.0808 -21.3589 -62.8165 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 167.3702 179.9992 -179.9998 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) -45.7406 -23.6144 -58.2282 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) -177.2774 -179.9998 -179.9999 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) 37.1736 21.3582 62.8168 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -61.3364 -114.6278 -26.848 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 176.9217 125.2906 -179.0886 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 9.7877 6.8104 1.1527 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 104.9166 64.3036 152.0415 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -16.8253 -55.778 -0.1991 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) 176.0406 -174.2582 -179.9578 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 177.8595 -180.0 -180.0 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) -50.6923 -58.2282 -23.6144 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) 98.5452 58.9551 135.0266 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) -86.0841 -58.9549 -135.0273 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) 45.3642 62.8168 21.3582 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) -165.3984 -179.9998 179.9992 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) 44.9992 58.2284 23.6146 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 176.4474 -179.9999 -179.9998 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) -34.3152 -62.8165 -21.3589 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 69.4674 114.6276 26.8483 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -106.9967 -64.3033 -152.0418 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -4.238 -6.8108 -1.1523 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 179.2979 174.2583 179.9577 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -151.2025 -125.2908 179.088 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 32.3334 55.7782 0.198 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -67.2399 -26.848 -114.6278 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 4.7043 1.1527 6.8104 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 163.8851 -179.0886 125.2906 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 109.2065 152.0415 64.3036 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) -178.8492 -179.9578 -174.2582 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -19.6685 -0.1991 -55.778 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839742 0.219378 -0.217918 2 6 0 -1.347259 -0.443495 0.904249 3 6 0 -0.539600 0.193303 1.845188 4 6 0 0.419694 -0.214651 -1.757373 5 6 0 1.216324 0.462268 -0.834551 6 6 0 1.881445 -0.191445 0.198139 7 1 0 -2.513596 -0.391054 -0.799697 8 1 0 -1.411378 -1.518270 0.927587 9 1 0 1.271133 1.536190 -0.893593 10 1 0 1.953515 -1.248338 0.406803 11 1 0 2.643463 0.455981 0.604759 12 1 0 -1.839528 1.269092 -0.470619 13 1 0 -0.270808 -0.420524 2.691439 14 1 0 -0.296144 1.239360 1.955866 15 1 0 0.243940 -1.274103 -1.868856 16 1 0 0.428540 0.326306 -2.691430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.438740 1.393984 0.000000 4 C 2.768277 3.202925 3.750349 0.000000 5 C 3.127103 3.227351 3.215061 1.394432 0.000000 6 C 3.766843 3.314612 2.953347 2.441573 1.391465 7 H 1.079432 2.065556 3.351649 3.090704 3.826445 8 H 2.124876 1.076939 2.128725 3.501608 3.732624 9 H 3.445007 3.742641 3.547256 2.129908 1.076939 10 H 4.115005 3.433706 3.219146 2.846888 2.238433 11 H 4.564198 4.101782 3.426304 3.312788 2.026913 12 H 1.079702 2.250676 2.865327 2.993546 3.181453 13 H 3.366807 2.086463 1.079432 4.506785 3.927275 14 H 2.854539 2.245605 1.079702 4.051508 3.267699 15 H 3.049232 3.303322 4.069563 1.079702 2.242834 16 H 3.357797 4.083499 4.640678 1.079432 2.021655 6 7 8 9 10 6 C 0.000000 7 H 4.511308 0.000000 8 H 3.624257 2.338591 0.000000 9 H 2.132857 4.248207 4.454468 0.000000 10 H 1.079702 4.705917 3.415638 3.148058 0.000000 11 H 1.079432 5.411583 4.521463 2.301130 1.849302 12 H 4.052906 1.821743 3.147646 3.150629 4.636216 13 H 3.301699 4.149578 2.370047 4.365635 3.294306 14 H 3.143040 3.894672 3.147321 3.265560 3.694483 15 H 2.850620 3.086564 3.258801 3.147064 2.846389 16 H 3.275455 3.570633 4.459264 2.325081 3.795273 11 12 13 14 15 11 H 0.000000 12 H 4.681325 0.000000 13 H 3.689915 3.913349 0.000000 14 H 3.328733 2.875891 1.815744 0.000000 15 H 3.856122 3.572639 4.667961 4.608436 0.000000 16 H 3.973356 3.311341 5.479245 4.791262 1.808871 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 -1.364413 -1.213106 -0.263507 2 6 0 -1.608242 -0.010934 0.397195 3 6 0 -1.449945 1.223903 -0.229950 4 6 0 1.355068 -1.217996 0.253944 5 6 0 1.515657 -0.004177 -0.413359 6 6 0 1.465093 1.221077 0.244190 7 1 0 -1.613142 -2.075578 0.336035 8 1 0 -1.707237 -0.032122 1.469365 9 1 0 1.626996 -0.017755 -1.484441 10 1 0 1.375069 1.429791 1.299695 11 1 0 1.886264 1.988399 -0.387479 12 1 0 -1.190112 -1.417637 -1.309233 13 1 0 -1.722115 2.072343 0.379351 14 1 0 -1.278904 1.456619 -1.270308 15 1 0 1.240031 -1.413376 1.309572 16 1 0 1.903846 -1.983287 -0.273642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040977 2.5586839 1.8368075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3857318639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.30D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.534942828 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0038 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699385. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 7.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-05 8.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 8.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-10 5.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 3.06D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18196 -11.17813 -11.17248 -11.17039 -11.17017 Alpha occ. eigenvalues -- -11.16923 -1.06481 -1.04872 -0.91309 -0.89542 Alpha occ. eigenvalues -- -0.75222 -0.74683 -0.63968 -0.63175 -0.60939 Alpha occ. eigenvalues -- -0.60141 -0.51623 -0.51203 -0.50627 -0.49590 Alpha occ. eigenvalues -- -0.43991 -0.34608 -0.22415 Alpha virt. eigenvalues -- 0.05755 0.20179 0.25645 0.28320 0.28817 Alpha virt. eigenvalues -- 0.31416 0.32147 0.32813 0.34416 0.37467 Alpha virt. eigenvalues -- 0.38366 0.40039 0.42233 0.51695 0.52317 Alpha virt. eigenvalues -- 0.58094 0.58957 0.85571 0.87554 0.92693 Alpha virt. eigenvalues -- 0.92901 0.95669 1.00632 1.02714 1.03241 Alpha virt. eigenvalues -- 1.04972 1.07549 1.10482 1.13049 1.14071 Alpha virt. eigenvalues -- 1.18405 1.25696 1.28953 1.30222 1.33359 Alpha virt. eigenvalues -- 1.33684 1.34733 1.38958 1.39221 1.40772 Alpha virt. eigenvalues -- 1.41027 1.46646 1.55119 1.58496 1.63579 Alpha virt. eigenvalues -- 1.70089 1.79668 1.83280 2.01816 2.12971 Alpha virt. eigenvalues -- 2.16715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.261721 0.417413 -0.102482 0.089462 -0.008467 -0.005666 2 C 0.417413 5.199492 0.457389 -0.007670 -0.014255 -0.004714 3 C -0.102482 0.457389 5.247514 -0.005848 -0.004866 0.054837 4 C 0.089462 -0.007670 -0.005848 5.291426 0.409394 -0.103046 5 C -0.008467 -0.014255 -0.004866 0.409394 5.206069 0.453075 6 C -0.005666 -0.004714 0.054837 -0.103046 0.453075 5.276331 7 H 0.386786 -0.060895 0.003706 -0.000580 0.000044 0.000005 8 H -0.039725 0.409915 -0.037885 0.000128 0.000059 0.000093 9 H -0.000089 0.000080 0.000222 -0.040612 0.410998 -0.039655 10 H 0.000048 0.000052 -0.000585 -0.000472 -0.033157 0.392506 11 H -0.000019 0.000033 0.000600 0.004276 -0.067606 0.386578 12 H 0.389509 -0.031900 -0.000083 -0.000947 -0.000111 0.000030 13 H 0.003435 -0.057010 0.386345 -0.000003 0.000038 0.000102 14 H -0.000075 -0.032876 0.389420 0.000011 0.000073 -0.000089 15 H -0.002147 0.000088 0.000109 0.391380 -0.033664 -0.000558 16 H -0.000083 0.000031 0.000011 0.383630 -0.068579 0.004254 7 8 9 10 11 12 1 C 0.386786 -0.039725 -0.000089 0.000048 -0.000019 0.389509 2 C -0.060895 0.409915 0.000080 0.000052 0.000033 -0.031900 3 C 0.003706 -0.037885 0.000222 -0.000585 0.000600 -0.000083 4 C -0.000580 0.000128 -0.040612 -0.000472 0.004276 -0.000947 5 C 0.000044 0.000059 0.410998 -0.033157 -0.067606 -0.000111 6 C 0.000005 0.000093 -0.039655 0.392506 0.386578 0.000030 7 H 0.493076 -0.002755 0.000000 0.000000 0.000000 -0.024375 8 H -0.002755 0.440505 0.000003 0.000052 0.000000 0.001359 9 H 0.000000 0.000003 0.446078 0.001355 -0.002975 0.000136 10 H 0.000000 0.000052 0.001355 0.446005 -0.023191 0.000001 11 H 0.000000 0.000000 -0.002975 -0.023191 0.506641 0.000000 12 H -0.024375 0.001359 0.000136 0.000001 0.000000 0.441143 13 H -0.000089 -0.002370 0.000000 0.000042 -0.000004 0.000006 14 H 0.000006 0.001366 0.000088 0.000005 0.000043 0.000759 15 H 0.000072 0.000091 0.001488 0.000752 0.000017 0.000020 16 H -0.000004 0.000000 -0.003462 0.000001 -0.000166 0.000039 13 14 15 16 1 C 0.003435 -0.000075 -0.002147 -0.000083 2 C -0.057010 -0.032876 0.000088 0.000031 3 C 0.386345 0.389420 0.000109 0.000011 4 C -0.000003 0.000011 0.391380 0.383630 5 C 0.000038 0.000073 -0.033664 -0.068579 6 C 0.000102 -0.000089 -0.000558 0.004254 7 H -0.000089 0.000006 0.000072 -0.000004 8 H -0.002370 0.001366 0.000091 0.000000 9 H 0.000000 0.000088 0.001488 -0.003462 10 H 0.000042 0.000005 0.000752 0.000001 11 H -0.000004 0.000043 0.000017 -0.000166 12 H 0.000006 0.000759 0.000020 0.000039 13 H 0.492588 -0.025491 0.000000 0.000000 14 H -0.025491 0.446557 0.000001 0.000000 15 H 0.000000 0.000001 0.457907 -0.028593 16 H 0.000000 0.000000 -0.028593 0.519009 Mulliken charges: 1 1 C -0.389619 2 C -0.275172 3 C -0.388402 4 C -0.410530 5 C -0.249044 6 C -0.414083 7 H 0.205005 8 H 0.229165 9 H 0.226343 10 H 0.216587 11 H 0.195772 12 H 0.224415 13 H 0.202411 14 H 0.220203 15 H 0.213037 16 H 0.193912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039800 2 C -0.046007 3 C 0.034212 4 C -0.003580 5 C -0.022701 6 C -0.001724 APT charges: 1 1 C -0.978829 2 C -0.378506 3 C -0.977235 4 C -1.057756 5 C -0.345521 6 C -1.007324 7 H 0.509925 8 H 0.435390 9 H 0.444632 10 H 0.450111 11 H 0.515119 12 H 0.439697 13 H 0.523032 14 H 0.439307 15 H 0.450964 16 H 0.536991 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029206 2 C 0.056884 3 C -0.014895 4 C -0.069801 5 C 0.099112 6 C -0.042094 Electronic spatial extent (au): = 717.6262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= -0.0075 Z= -0.0500 Tot= 0.1374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1265 YY= -37.4157 ZZ= -34.8910 XY= -0.1133 XZ= -1.2450 YZ= -0.1198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9821 YY= 0.7287 ZZ= 3.2534 XY= -0.1133 XZ= -1.2450 YZ= -0.1198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8690 YYY= 0.7909 ZZZ= 0.0137 XYY= -0.4926 XXY= -0.4982 XXZ= -0.0460 XZZ= 0.1769 YZZ= 0.1212 YYZ= 0.3914 XYZ= 0.0418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.2352 YYYY= -331.9292 ZZZZ= -89.4977 XXXY= -2.0907 XXXZ= -12.3332 YYYX= -0.5605 YYYZ= -0.8950 ZZZX= -1.3529 ZZZY= 0.0862 XXYY= -137.9234 XXZZ= -103.8614 YYZZ= -65.8936 XXYZ= -0.1101 YYXZ= -1.1859 ZZXY= 0.4841 N-N= 2.123857318639D+02 E-N=-9.625235818857D+02 KE= 2.306546880703D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.281 -1.516 87.274 6.640 -0.153 50.276 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005364528 -0.032029880 -0.027219484 2 6 0.032189623 0.053903542 0.003415993 3 6 0.001476116 -0.035956768 -0.002573497 4 6 -0.011908137 0.029211135 -0.006747185 5 6 0.001602288 -0.062867166 0.023668700 6 6 -0.006597632 0.044779126 -0.005828023 7 1 0.001865191 0.008354708 -0.007449506 8 1 -0.008217631 0.004527797 0.005648136 9 1 0.007670808 -0.004493265 -0.005152058 10 1 -0.006680667 0.007431367 -0.009791636 11 1 -0.002338163 -0.010103235 0.018985012 12 1 0.004098029 -0.005959944 0.015113056 13 1 0.007146199 0.005382226 -0.000985061 14 1 -0.010383739 -0.005305365 -0.011072883 15 1 0.009384814 0.005437974 0.013218384 16 1 -0.024671626 -0.002312251 -0.003229947 ------------------------------------------------------------------- Cartesian Forces: Max 0.062867166 RMS 0.018953993 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032263161 RMS 0.010299009 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15301 -0.00532 0.00632 0.00673 0.01038 Eigenvalues --- 0.01549 0.01726 0.01890 0.02026 0.02041 Eigenvalues --- 0.02128 0.02182 0.02242 0.02524 0.02669 Eigenvalues --- 0.02906 0.03720 0.06412 0.06598 0.06766 Eigenvalues --- 0.07114 0.07207 0.07691 0.08233 0.11893 Eigenvalues --- 0.14134 0.14528 0.22176 0.37430 0.37992 Eigenvalues --- 0.38239 0.38299 0.38511 0.38656 0.38686 Eigenvalues --- 0.38769 0.38819 0.38849 0.39328 0.41857 Eigenvalues --- 0.47197 0.543451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A1 A16 D32 1 0.27496 0.27393 -0.26197 -0.25529 -0.18746 D31 D37 D40 R1 R10 1 -0.18579 -0.17838 -0.17473 -0.17462 -0.16803 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03633 0.03633 -0.00045 0.02026 2 R2 -0.64854 -0.64854 -0.01792 -0.00532 3 R3 0.00171 0.00171 -0.00410 0.00632 4 R4 0.00142 0.00142 0.00300 0.00673 5 R5 -0.03985 -0.03985 -0.00611 0.01038 6 R6 0.00000 0.00000 0.00148 0.01549 7 R7 0.64974 0.64974 0.00438 0.01726 8 R8 -0.00171 -0.00171 0.00448 0.01890 9 R9 -0.00142 -0.00142 -0.01164 -0.15301 10 R10 -0.04079 -0.04079 0.00065 0.02041 11 R11 -0.00142 -0.00142 -0.00236 0.02128 12 R12 -0.00171 -0.00171 -0.00125 0.02182 13 R13 0.04151 0.04151 0.00222 0.02242 14 R14 0.00000 0.00000 0.00159 0.02524 15 R15 0.00142 0.00142 -0.00098 0.02669 16 R16 0.00171 0.00171 -0.00038 0.02906 17 A1 0.08610 0.08610 0.00372 0.03720 18 A2 0.00364 0.00364 -0.00048 0.06412 19 A3 -0.00513 -0.00513 -0.01501 0.06598 20 A4 -0.02619 -0.02619 -0.01396 0.06766 21 A5 -0.00338 -0.00338 0.00140 0.07114 22 A6 -0.01324 -0.01324 -0.00724 0.07207 23 A7 0.00292 0.00292 -0.00098 0.07691 24 A8 0.00071 0.00071 0.00638 0.08233 25 A9 -0.00371 -0.00371 -0.00268 0.11893 26 A10 -0.08615 -0.08615 -0.00008 0.14134 27 A11 -0.00370 -0.00370 -0.00008 0.14528 28 A12 0.00434 0.00434 0.03143 0.22176 29 A13 0.02579 0.02579 -0.00386 0.37430 30 A14 0.00388 0.00388 0.00234 0.37992 31 A15 0.01164 0.01164 0.00363 0.38239 32 A16 -0.08118 -0.08118 0.00632 0.38299 33 A17 -0.00138 -0.00138 0.00108 0.38511 34 A18 0.01381 0.01381 -0.00550 0.38656 35 A19 0.00636 0.00636 -0.00199 0.38686 36 A20 0.01909 0.01909 -0.00226 0.38769 37 A21 0.00803 0.00803 -0.00749 0.38819 38 A22 -0.00379 -0.00379 -0.00551 0.38849 39 A23 0.00526 0.00526 -0.00406 0.39328 40 A24 -0.00151 -0.00151 0.00231 0.41857 41 A25 0.08361 0.08361 0.00211 0.47197 42 A26 -0.00123 -0.00123 0.00205 0.54345 43 A27 -0.01628 -0.01628 0.000001000.00000 44 A28 -0.00431 -0.00431 0.000001000.00000 45 A29 -0.00731 -0.00731 0.000001000.00000 46 A30 -0.00866 -0.00866 0.000001000.00000 47 D1 0.07586 0.07586 0.000001000.00000 48 D2 0.07675 0.07675 0.000001000.00000 49 D3 0.05636 0.05636 0.000001000.00000 50 D4 0.05724 0.05724 0.000001000.00000 51 D5 -0.01444 -0.01444 0.000001000.00000 52 D6 -0.01356 -0.01356 0.000001000.00000 53 D7 -0.00615 -0.00615 0.000001000.00000 54 D8 0.03276 0.03276 0.000001000.00000 55 D9 0.08107 0.08107 0.000001000.00000 56 D10 -0.08497 -0.08497 0.000001000.00000 57 D11 -0.04606 -0.04606 0.000001000.00000 58 D12 0.00225 0.00225 0.000001000.00000 59 D13 -0.03927 -0.03927 0.000001000.00000 60 D14 -0.00037 -0.00037 0.000001000.00000 61 D15 0.04794 0.04794 0.000001000.00000 62 D16 0.07912 0.07912 0.000001000.00000 63 D17 0.05719 0.05719 0.000001000.00000 64 D18 -0.01451 -0.01451 0.000001000.00000 65 D19 0.07882 0.07882 0.000001000.00000 66 D20 0.05689 0.05689 0.000001000.00000 67 D21 -0.01481 -0.01481 0.000001000.00000 68 D22 -0.00084 -0.00084 0.000001000.00000 69 D23 0.03628 0.03628 0.000001000.00000 70 D24 0.08906 0.08906 0.000001000.00000 71 D25 -0.08472 -0.08472 0.000001000.00000 72 D26 -0.04760 -0.04760 0.000001000.00000 73 D27 0.00518 0.00518 0.000001000.00000 74 D28 -0.03864 -0.03864 0.000001000.00000 75 D29 -0.00152 -0.00152 0.000001000.00000 76 D30 0.05126 0.05126 0.000001000.00000 77 D31 -0.07949 -0.07949 0.000001000.00000 78 D32 -0.07862 -0.07862 0.000001000.00000 79 D33 0.01385 0.01385 0.000001000.00000 80 D34 0.01472 0.01472 0.000001000.00000 81 D35 -0.05581 -0.05581 0.000001000.00000 82 D36 -0.05494 -0.05494 0.000001000.00000 83 D37 -0.08050 -0.08050 0.000001000.00000 84 D38 0.01510 0.01510 0.000001000.00000 85 D39 -0.05188 -0.05188 0.000001000.00000 86 D40 -0.08115 -0.08115 0.000001000.00000 87 D41 0.01445 0.01445 0.000001000.00000 88 D42 -0.05253 -0.05253 0.000001000.00000 RFO step: Lambda0=2.027195612D-02 Lambda=-2.69772396D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.007 Iteration 1 RMS(Cart)= 0.04222323 RMS(Int)= 0.00121910 Iteration 2 RMS(Cart)= 0.00156749 RMS(Int)= 0.00013376 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00013376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.01017 0.00000 0.01226 0.01241 2.64530 R2 7.11830 -0.02695 0.00000 -0.21098 -0.21109 6.90722 R3 2.03983 -0.00187 0.00000 0.00049 0.00049 2.04033 R4 2.04034 -0.00933 0.00000 0.00038 0.00038 2.04073 R5 2.63425 -0.01173 0.00000 -0.01332 -0.01317 2.62108 R6 2.03512 -0.00391 0.00000 0.00000 0.00000 2.03512 R7 7.08713 -0.02777 0.00000 0.20376 0.20364 7.29078 R8 2.03983 -0.00205 0.00000 -0.00059 -0.00059 2.03924 R9 2.04034 -0.00862 0.00000 -0.00050 -0.00050 2.03985 R10 2.63509 0.01305 0.00000 -0.01243 -0.01228 2.62281 R11 2.04034 -0.00823 0.00000 -0.00052 -0.00052 2.03982 R12 2.03983 0.00143 0.00000 -0.00058 -0.00058 2.03926 R13 2.62949 -0.00902 0.00000 0.01267 0.01282 2.64231 R14 2.03512 -0.00381 0.00000 0.00000 0.00000 2.03512 R15 2.04034 -0.00961 0.00000 0.00041 0.00041 2.04075 R16 2.03983 -0.00056 0.00000 0.00050 0.00050 2.04033 A1 1.05866 -0.00888 0.00000 0.02797 0.02829 1.08696 A2 1.96677 0.01305 0.00000 0.00122 0.00128 1.96805 A3 2.27968 -0.01348 0.00000 -0.00204 -0.00229 2.27739 A4 2.23262 0.00503 0.00000 -0.00819 -0.00851 2.22411 A5 1.70287 -0.00276 0.00000 -0.00126 -0.00121 1.70166 A6 2.00842 0.00089 0.00000 -0.00407 -0.00412 2.00429 A7 2.13072 0.02916 0.00000 0.00128 0.00147 2.13219 A8 2.06147 -0.01431 0.00000 -0.00009 -0.00018 2.06129 A9 2.06663 -0.01415 0.00000 -0.00122 -0.00131 2.06532 A10 0.98856 -0.01665 0.00000 -0.02875 -0.02840 0.96016 A11 1.99730 0.01463 0.00000 -0.00049 -0.00040 1.99689 A12 2.26845 -0.01407 0.00000 0.00080 0.00053 2.26898 A13 2.24918 0.00699 0.00000 0.00888 0.00855 2.25773 A14 1.71750 -0.00219 0.00000 0.00121 0.00126 1.71876 A15 1.99811 0.00091 0.00000 0.00371 0.00365 2.00176 A16 0.99752 -0.00628 0.00000 -0.02532 -0.02500 0.97252 A17 1.73583 -0.00556 0.00000 -0.00071 -0.00066 1.73517 A18 2.46355 -0.00069 0.00000 0.00417 0.00397 2.46752 A19 2.26226 -0.01531 0.00000 0.00164 0.00139 2.26365 A20 1.90149 0.01328 0.00000 0.00603 0.00598 1.90747 A21 1.98639 0.00463 0.00000 0.00287 0.00285 1.98924 A22 2.13669 0.03226 0.00000 -0.00076 -0.00062 2.13607 A23 2.06790 -0.01580 0.00000 0.00135 0.00128 2.06918 A24 2.07699 -0.01649 0.00000 -0.00062 -0.00069 2.07630 A25 0.92051 -0.01457 0.00000 0.02563 0.02598 0.94649 A26 1.76608 -0.00368 0.00000 -0.00055 -0.00048 1.76560 A27 2.30984 0.00644 0.00000 -0.00478 -0.00506 2.30478 A28 2.25908 -0.01425 0.00000 -0.00188 -0.00213 2.25695 A29 1.91265 0.01951 0.00000 -0.00144 -0.00143 1.91122 A30 2.05691 -0.00236 0.00000 -0.00290 -0.00292 2.05399 D1 1.09725 -0.00185 0.00000 0.02425 0.02429 1.12153 D2 -1.80509 -0.00305 0.00000 0.02459 0.02455 -1.78055 D3 -3.05758 -0.00254 0.00000 0.01827 0.01843 -3.03915 D4 0.32327 -0.00374 0.00000 0.01860 0.01869 0.34196 D5 -0.18653 0.00056 0.00000 -0.00515 -0.00513 -0.19166 D6 -3.08887 -0.00064 0.00000 -0.00481 -0.00487 -3.09374 D7 -3.11509 -0.00033 0.00000 -0.00172 -0.00175 -3.11684 D8 0.87234 0.00944 0.00000 0.01081 0.01065 0.88300 D9 -1.66796 0.01073 0.00000 0.02612 0.02608 -1.64188 D10 1.47404 -0.00926 0.00000 -0.02723 -0.02718 1.44685 D11 -0.82171 0.00051 0.00000 -0.01471 -0.01478 -0.83650 D12 2.92116 0.00180 0.00000 0.00061 0.00064 2.92180 D13 -0.79832 -0.01167 0.00000 -0.01282 -0.01270 -0.81103 D14 -3.09407 -0.00191 0.00000 -0.00029 -0.00031 -3.09438 D15 0.64880 -0.00062 0.00000 0.01502 0.01512 0.66392 D16 -1.07052 0.00588 0.00000 0.02627 0.02623 -1.04429 D17 3.08787 0.00679 0.00000 0.01899 0.01881 3.10668 D18 0.17083 -0.00238 0.00000 -0.00447 -0.00447 0.16636 D19 1.83114 0.00708 0.00000 0.02608 0.02612 1.85726 D20 -0.29366 0.00800 0.00000 0.01880 0.01870 -0.27495 D21 3.07249 -0.00117 0.00000 -0.00466 -0.00458 3.06791 D22 3.10423 0.00504 0.00000 0.00015 0.00018 3.10442 D23 -0.88475 -0.00779 0.00000 0.01150 0.01166 -0.87309 D24 1.71994 -0.01112 0.00000 0.02793 0.02798 1.74792 D25 -1.50245 0.00927 0.00000 -0.02695 -0.02699 -1.52944 D26 0.79175 -0.00356 0.00000 -0.01560 -0.01551 0.77624 D27 -2.88675 -0.00690 0.00000 0.00084 0.00081 -2.88594 D28 0.78538 0.01435 0.00000 -0.01170 -0.01183 0.77355 D29 3.07959 0.00153 0.00000 -0.00035 -0.00035 3.07924 D30 -0.59891 -0.00181 0.00000 0.01608 0.01597 -0.58294 D31 1.21243 -0.00154 0.00000 -0.02554 -0.02547 1.18697 D32 -1.86745 -0.00034 0.00000 -0.02485 -0.02486 -1.89231 D33 -0.07397 -0.00012 0.00000 0.00371 0.00371 -0.07026 D34 3.12934 0.00108 0.00000 0.00439 0.00432 3.13365 D35 -2.63898 -0.00882 0.00000 -0.01836 -0.01820 -2.65718 D36 0.56432 -0.00762 0.00000 -0.01767 -0.01759 0.54673 D37 -1.17356 0.00621 0.00000 -0.02445 -0.02452 -1.19808 D38 0.08211 -0.00097 0.00000 0.00517 0.00516 0.08727 D39 2.86033 0.00925 0.00000 -0.01539 -0.01557 2.84476 D40 1.90601 0.00504 0.00000 -0.02508 -0.02506 1.88095 D41 -3.12151 -0.00214 0.00000 0.00455 0.00462 -3.11689 D42 -0.34328 0.00808 0.00000 -0.01601 -0.01611 -0.35939 Item Value Threshold Converged? Maximum Force 0.032263 0.000450 NO RMS Force 0.010299 0.000300 NO Maximum Displacement 0.122767 0.001800 NO RMS Displacement 0.043560 0.001200 NO Predicted change in Energy= 7.281616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781757 0.216995 -0.211025 2 6 0 -1.324733 -0.442811 0.935851 3 6 0 -0.555068 0.195065 1.897381 4 6 0 0.430316 -0.215511 -1.810109 5 6 0 1.192608 0.462601 -0.869135 6 6 0 1.828249 -0.190498 0.191300 7 1 0 -2.448630 -0.390290 -0.804509 8 1 0 -1.387271 -1.517623 0.961626 9 1 0 1.248061 1.536466 -0.928639 10 1 0 1.897203 -1.247598 0.401082 11 1 0 2.586732 0.454367 0.609151 12 1 0 -1.777698 1.266724 -0.464496 13 1 0 -0.300028 -0.421392 2.745577 14 1 0 -0.313751 1.241000 2.011289 15 1 0 0.256464 -1.274868 -1.922807 16 1 0 0.449304 0.327371 -2.742544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399835 0.000000 3 C 2.439390 1.387015 0.000000 4 C 2.763584 3.266826 3.858113 0.000000 5 C 3.056186 3.227189 3.283224 1.387932 0.000000 6 C 3.655141 3.249509 2.956276 2.441410 1.398250 7 H 1.079694 2.072379 3.350885 3.054523 3.740349 8 H 2.130641 1.076939 2.121674 3.561128 3.732124 9 H 3.381681 3.743411 3.610681 2.124881 1.076941 10 H 4.006800 3.363707 3.214625 2.847161 2.243810 11 H 4.451148 4.026315 3.405536 3.309333 2.031989 12 H 1.079905 2.255806 2.867358 2.980439 3.103718 13 H 3.368167 2.079805 1.079120 4.618448 4.009433 14 H 2.853473 2.239168 1.079440 4.156698 3.342434 15 H 3.051261 3.371116 4.172904 1.079427 2.237272 16 H 3.376152 4.155836 4.749229 1.079128 2.020012 6 7 8 9 10 6 C 0.000000 7 H 4.395821 0.000000 8 H 3.562896 2.348744 0.000000 9 H 2.138525 4.170530 4.454833 0.000000 10 H 1.079917 4.590717 3.342886 3.152864 0.000000 11 H 1.079697 5.297806 4.450357 2.308197 1.848087 12 H 3.944162 1.819741 3.152594 3.073012 4.536070 13 H 3.332747 4.149767 2.359301 4.441807 3.317695 14 H 3.154316 3.891984 3.140739 3.342115 3.697865 15 H 2.848827 3.057875 3.328776 3.142488 2.844860 16 H 3.282852 3.559359 4.527459 2.321675 3.802541 11 12 13 14 15 11 H 0.000000 12 H 4.567372 0.000000 13 H 3.696573 3.916352 0.000000 14 H 3.316260 2.876337 1.817392 0.000000 15 H 3.851131 3.567096 4.778275 4.704450 0.000000 16 H 3.977258 3.321358 5.589420 4.900602 1.810063 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 -1.190290 -1.305353 -0.264067 2 6 0 -1.601612 -0.141548 0.396166 3 6 0 -1.615689 1.096405 -0.229203 4 6 0 1.517109 -1.103328 0.252241 5 6 0 1.511883 0.114596 -0.413333 6 6 0 1.292876 1.327755 0.246502 7 1 0 -1.334410 -2.195553 0.329661 8 1 0 -1.698284 -0.173733 1.468274 9 1 0 1.624890 0.116440 -1.484326 10 1 0 1.178317 1.521160 1.302766 11 1 0 1.621409 2.143358 -0.380079 12 1 0 -0.992029 -1.485075 -1.310293 13 1 0 -1.987068 1.902196 0.385026 14 1 0 -1.473606 1.350356 -1.268680 15 1 0 1.425330 -1.312952 1.307133 16 1 0 2.149785 -1.797358 -0.279322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4281851 2.5515932 1.8371323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4423516733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998728 -0.001361 0.000120 -0.050409 Ang= -5.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723401. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.534211689 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0038 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 0.002096648 -0.033654360 -0.023754925 2 6 0.026860165 0.053185445 -0.005425685 3 6 0.006102340 -0.033601450 -0.002599378 4 6 -0.013389156 0.027046135 -0.006166976 5 6 0.006728872 -0.062861315 0.031016142 6 6 -0.005305483 0.046568910 -0.008557301 7 1 0.002087453 0.008080448 -0.006738276 8 1 -0.008662085 0.004490763 0.004892544 9 1 0.008012829 -0.004507139 -0.004726431 10 1 -0.006602280 0.007495078 -0.010053932 11 1 -0.002995538 -0.009837886 0.018544642 12 1 0.003988055 -0.006036989 0.015274607 13 1 0.007106444 0.005744119 -0.000248155 14 1 -0.010044129 -0.005190678 -0.010981212 15 1 0.009082879 0.005357467 0.013166952 16 1 -0.025067016 -0.002278547 -0.003642614 ------------------------------------------------------------------- Cartesian Forces: Max 0.062861315 RMS 0.018914389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031752902 RMS 0.010228143 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 --- -0.15285 -0.00527 0.00632 0.00673 0.01038 Eigenvalues --- 0.01549 0.01725 0.01890 0.02020 0.02041 Eigenvalues --- 0.02128 0.02182 0.02242 0.02526 0.02669 Eigenvalues --- 0.02905 0.03720 0.06410 0.06594 0.06762 Eigenvalues --- 0.07112 0.07205 0.07688 0.08231 0.11891 Eigenvalues --- 0.14134 0.14528 0.22133 0.37429 0.37992 Eigenvalues --- 0.38239 0.38299 0.38511 0.38656 0.38686 Eigenvalues --- 0.38769 0.38819 0.38848 0.39326 0.41858 Eigenvalues --- 0.47172 0.543441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A1 A16 D31 1 0.27530 0.27283 -0.26166 -0.25553 -0.18947 D32 R1 D37 D40 D16 1 -0.18922 -0.17489 -0.17401 -0.17226 -0.17004 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03594 -0.03594 0.00731 0.02020 2 R2 -0.64906 0.64906 -0.01767 -0.00527 3 R3 0.00171 -0.00171 -0.00409 0.00632 4 R4 0.00142 -0.00142 0.00297 0.00673 5 R5 -0.04001 0.04001 -0.00605 0.01038 6 R6 0.00000 0.00000 0.00166 0.01549 7 R7 0.64864 -0.64864 0.00453 0.01725 8 R8 -0.00170 0.00170 0.00434 0.01890 9 R9 -0.00142 0.00142 -0.01018 -0.15285 10 R10 -0.04086 0.04086 0.00058 0.02041 11 R11 -0.00142 0.00142 0.00234 0.02128 12 R12 -0.00170 0.00170 -0.00135 0.02182 13 R13 0.04130 -0.04130 0.00232 0.02242 14 R14 0.00000 0.00000 0.00132 0.02526 15 R15 0.00142 -0.00142 -0.00091 0.02669 16 R16 0.00171 -0.00171 -0.00035 0.02905 17 A1 0.08777 -0.08777 -0.00360 0.03720 18 A2 0.00383 -0.00383 -0.00070 0.06410 19 A3 -0.00733 0.00733 -0.01495 0.06594 20 A4 -0.02628 0.02628 -0.01382 0.06762 21 A5 -0.00243 0.00243 0.00154 0.07112 22 A6 -0.01352 0.01352 -0.00744 0.07205 23 A7 0.00012 -0.00012 -0.00089 0.07688 24 A8 0.00245 -0.00245 0.00630 0.08231 25 A9 -0.00192 0.00192 -0.00252 0.11891 26 A10 -0.08334 0.08334 0.00017 0.14134 27 A11 -0.00357 0.00357 -0.00045 0.14528 28 A12 0.00226 -0.00226 0.03107 0.22133 29 A13 0.02572 -0.02572 -0.00329 0.37429 30 A14 0.00415 -0.00415 0.00139 0.37992 31 A15 0.01154 -0.01154 0.00370 0.38239 32 A16 -0.07909 0.07909 0.00638 0.38299 33 A17 -0.00099 0.00099 0.00082 0.38511 34 A18 0.01145 -0.01145 -0.00506 0.38656 35 A19 0.00435 -0.00435 -0.00231 0.38686 36 A20 0.01963 -0.01963 -0.00222 0.38769 37 A21 0.00805 -0.00805 -0.00753 0.38819 38 A22 -0.00705 0.00705 -0.00538 0.38848 39 A23 0.00697 -0.00697 -0.00266 0.39326 40 A24 0.00011 -0.00011 0.00724 0.41858 41 A25 0.08717 -0.08717 0.00187 0.47172 42 A26 -0.00131 0.00131 0.00130 0.54344 43 A27 -0.01693 0.01693 0.000001000.00000 44 A28 -0.00638 0.00638 0.000001000.00000 45 A29 -0.00633 0.00633 0.000001000.00000 46 A30 -0.00970 0.00970 0.000001000.00000 47 D1 0.07919 -0.07919 0.000001000.00000 48 D2 0.07626 -0.07626 0.000001000.00000 49 D3 0.06265 -0.06265 0.000001000.00000 50 D4 0.05972 -0.05972 0.000001000.00000 51 D5 -0.01238 0.01238 0.000001000.00000 52 D6 -0.01530 0.01530 0.000001000.00000 53 D7 -0.00649 0.00649 0.000001000.00000 54 D8 0.03221 -0.03221 0.000001000.00000 55 D9 0.08232 -0.08232 0.000001000.00000 56 D10 -0.08355 0.08355 0.000001000.00000 57 D11 -0.04485 0.04485 0.000001000.00000 58 D12 0.00526 -0.00526 0.000001000.00000 59 D13 -0.03974 0.03974 0.000001000.00000 60 D14 -0.00104 0.00104 0.000001000.00000 61 D15 0.04907 -0.04907 0.000001000.00000 62 D16 0.07592 -0.07592 0.000001000.00000 63 D17 0.05050 -0.05050 0.000001000.00000 64 D18 -0.01621 0.01621 0.000001000.00000 65 D19 0.07942 -0.07942 0.000001000.00000 66 D20 0.05400 -0.05400 0.000001000.00000 67 D21 -0.01270 0.01270 0.000001000.00000 68 D22 -0.00023 0.00023 0.000001000.00000 69 D23 0.03710 -0.03710 0.000001000.00000 70 D24 0.08717 -0.08717 0.000001000.00000 71 D25 -0.08575 0.08575 0.000001000.00000 72 D26 -0.04842 0.04842 0.000001000.00000 73 D27 0.00165 -0.00165 0.000001000.00000 74 D28 -0.03807 0.03807 0.000001000.00000 75 D29 -0.00074 0.00074 0.000001000.00000 76 D30 0.04933 -0.04933 0.000001000.00000 77 D31 -0.07802 0.07802 0.000001000.00000 78 D32 -0.07855 0.07855 0.000001000.00000 79 D33 0.01438 -0.01438 0.000001000.00000 80 D34 0.01386 -0.01386 0.000001000.00000 81 D35 -0.05560 0.05560 0.000001000.00000 82 D36 -0.05612 0.05612 0.000001000.00000 83 D37 -0.08259 0.08259 0.000001000.00000 84 D38 0.01442 -0.01442 0.000001000.00000 85 D39 -0.05534 0.05534 0.000001000.00000 86 D40 -0.08183 0.08183 0.000001000.00000 87 D41 0.01518 -0.01518 0.000001000.00000 88 D42 -0.05458 0.05458 0.000001000.00000 RFO step: Lambda0=2.256584546D-02 Lambda=-2.68171842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.099 Iteration 1 RMS(Cart)= 0.04019473 RMS(Int)= 0.00536105 Iteration 2 RMS(Cart)= 0.00799103 RMS(Int)= 0.00018721 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00018708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64530 0.00492 0.00000 0.01964 0.01973 2.66503 R2 6.90722 -0.02337 0.00000 -0.25215 -0.25227 6.65494 R3 2.04033 -0.00213 0.00000 -0.00020 -0.00020 2.04012 R4 2.04073 -0.00944 0.00000 -0.00054 -0.00054 2.04019 R5 2.62108 -0.00514 0.00000 -0.01982 -0.01964 2.60144 R6 2.03512 -0.00386 0.00000 0.00000 0.00000 2.03512 R7 7.29078 -0.03038 0.00000 0.14583 0.14575 7.43652 R8 2.03924 -0.00180 0.00000 -0.00113 -0.00113 2.03811 R9 2.03985 -0.00843 0.00000 -0.00102 -0.00102 2.03882 R10 2.62281 0.01666 0.00000 -0.00363 -0.00345 2.61936 R11 2.03982 -0.00810 0.00000 -0.00137 -0.00137 2.03846 R12 2.03926 0.00156 0.00000 -0.00094 -0.00094 2.03831 R13 2.64231 -0.01454 0.00000 0.00383 0.00393 2.64624 R14 2.03512 -0.00382 0.00000 0.00005 0.00005 2.03517 R15 2.04075 -0.00971 0.00000 -0.00022 -0.00022 2.04052 R16 2.04033 -0.00080 0.00000 -0.00011 -0.00011 2.04023 A1 1.08696 -0.00981 0.00000 0.03317 0.03327 1.12022 A2 1.96805 0.01319 0.00000 0.00211 0.00213 1.97018 A3 2.27739 -0.01345 0.00000 -0.00796 -0.00830 2.26909 A4 2.22411 0.00629 0.00000 -0.00525 -0.00553 2.21858 A5 1.70166 -0.00313 0.00000 -0.00302 -0.00269 1.69897 A6 2.00429 0.00088 0.00000 -0.00212 -0.00228 2.00201 A7 2.13219 0.02893 0.00000 0.00516 0.00568 2.13787 A8 2.06129 -0.01428 0.00000 -0.00374 -0.00401 2.05729 A9 2.06532 -0.01390 0.00000 -0.00132 -0.00156 2.06376 A10 0.96016 -0.01565 0.00000 -0.04261 -0.04216 0.91800 A11 1.99689 0.01435 0.00000 0.00860 0.00885 2.00575 A12 2.26898 -0.01402 0.00000 -0.00769 -0.00813 2.26085 A13 2.25773 0.00583 0.00000 0.01668 0.01629 2.27401 A14 1.71876 -0.00169 0.00000 0.00092 0.00081 1.71957 A15 2.00176 0.00086 0.00000 0.00336 0.00322 2.00498 A16 0.97252 -0.00678 0.00000 -0.01542 -0.01506 0.95746 A17 1.73517 -0.00496 0.00000 -0.00424 -0.00433 1.73084 A18 2.46752 -0.00122 0.00000 0.00026 0.00017 2.46769 A19 2.26365 -0.01535 0.00000 -0.00406 -0.00420 2.25945 A20 1.90747 0.01335 0.00000 0.00466 0.00447 1.91195 A21 1.98924 0.00453 0.00000 0.00693 0.00701 1.99626 A22 2.13607 0.03175 0.00000 0.00370 0.00347 2.13954 A23 2.06918 -0.01536 0.00000 -0.00237 -0.00226 2.06692 A24 2.07630 -0.01642 0.00000 -0.00162 -0.00151 2.07479 A25 0.94649 -0.01369 0.00000 0.01169 0.01195 0.95844 A26 1.76560 -0.00449 0.00000 -0.00272 -0.00265 1.76295 A27 2.30478 0.00683 0.00000 0.00072 0.00045 2.30523 A28 2.25695 -0.01394 0.00000 -0.00882 -0.00894 2.24801 A29 1.91122 0.01892 0.00000 0.01053 0.01051 1.92173 A30 2.05399 -0.00199 0.00000 -0.00480 -0.00477 2.04922 D1 1.12153 -0.00380 0.00000 0.02427 0.02409 1.14562 D2 -1.78055 -0.00526 0.00000 0.02399 0.02382 -1.75672 D3 -3.03915 -0.00301 0.00000 0.02313 0.02322 -3.01593 D4 0.34196 -0.00447 0.00000 0.02286 0.02295 0.36491 D5 -0.19166 0.00066 0.00000 -0.01113 -0.01101 -0.20267 D6 -3.09374 -0.00080 0.00000 -0.01140 -0.01128 -3.10502 D7 -3.11684 -0.00056 0.00000 0.00105 0.00075 -3.11608 D8 0.88300 0.00888 0.00000 0.01448 0.01429 0.89729 D9 -1.64188 0.01029 0.00000 0.02842 0.02833 -1.61356 D10 1.44685 -0.00862 0.00000 -0.02700 -0.02708 1.41977 D11 -0.83650 0.00082 0.00000 -0.01357 -0.01354 -0.85004 D12 2.92180 0.00223 0.00000 0.00036 0.00049 2.92229 D13 -0.81103 -0.01151 0.00000 -0.01634 -0.01643 -0.82746 D14 -3.09438 -0.00206 0.00000 -0.00291 -0.00289 -3.09727 D15 0.66392 -0.00065 0.00000 0.01102 0.01114 0.67506 D16 -1.04429 0.00348 0.00000 0.03692 0.03698 -1.00731 D17 3.10668 0.00561 0.00000 0.02524 0.02515 3.13183 D18 0.16636 -0.00261 0.00000 -0.00279 -0.00263 0.16373 D19 1.85726 0.00491 0.00000 0.03688 0.03694 1.89419 D20 -0.27495 0.00704 0.00000 0.02520 0.02510 -0.24985 D21 3.06791 -0.00118 0.00000 -0.00283 -0.00268 3.06523 D22 3.10442 0.00488 0.00000 0.00619 0.00659 3.11101 D23 -0.87309 -0.00818 0.00000 0.01033 0.01075 -0.86233 D24 1.74792 -0.01163 0.00000 0.01976 0.02000 1.76792 D25 -1.52944 0.00984 0.00000 -0.02476 -0.02477 -1.55421 D26 0.77624 -0.00322 0.00000 -0.02062 -0.02061 0.75563 D27 -2.88594 -0.00667 0.00000 -0.01119 -0.01137 -2.89730 D28 0.77355 0.01458 0.00000 -0.00261 -0.00273 0.77083 D29 3.07924 0.00152 0.00000 0.00154 0.00144 3.08067 D30 -0.58294 -0.00193 0.00000 0.01096 0.01068 -0.57226 D31 1.18697 -0.00037 0.00000 -0.02566 -0.02545 1.16152 D32 -1.89231 0.00090 0.00000 -0.02012 -0.02005 -1.91235 D33 -0.07026 0.00000 0.00000 -0.00588 -0.00593 -0.07619 D34 3.13365 0.00127 0.00000 -0.00034 -0.00053 3.13312 D35 -2.65718 -0.00866 0.00000 -0.02427 -0.02405 -2.68124 D36 0.54673 -0.00739 0.00000 -0.01873 -0.01866 0.52807 D37 -1.19808 0.00750 0.00000 -0.00749 -0.00769 -1.20577 D38 0.08727 -0.00058 0.00000 0.00927 0.00921 0.09648 D39 2.84476 0.00950 0.00000 -0.00027 -0.00051 2.84426 D40 1.88095 0.00627 0.00000 -0.01308 -0.01314 1.86782 D41 -3.11689 -0.00181 0.00000 0.00368 0.00377 -3.11312 D42 -0.35939 0.00826 0.00000 -0.00586 -0.00595 -0.36535 Item Value Threshold Converged? Maximum Force 0.031753 0.000450 NO RMS Force 0.010228 0.000300 NO Maximum Displacement 0.174767 0.001800 NO RMS Displacement 0.046125 0.001200 NO Predicted change in Energy=-3.018942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698374 0.214186 -0.221676 2 6 0 -1.289477 -0.442095 0.957720 3 6 0 -0.569297 0.191750 1.944974 4 6 0 0.414687 -0.217270 -1.843241 5 6 0 1.161809 0.462075 -0.893723 6 6 0 1.776881 -0.184168 0.185619 7 1 0 -2.356148 -0.387637 -0.830484 8 1 0 -1.354105 -1.516765 0.984184 9 1 0 1.218321 1.535642 -0.957911 10 1 0 1.840179 -1.241740 0.394193 11 1 0 2.532477 0.453950 0.618636 12 1 0 -1.688643 1.264706 -0.470459 13 1 0 -0.329341 -0.422801 2.798176 14 1 0 -0.334256 1.238529 2.059131 15 1 0 0.244190 -1.276879 -1.951694 16 1 0 0.431097 0.328514 -2.773451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410275 0.000000 3 C 2.443295 1.376623 0.000000 4 C 2.698270 3.286352 3.935238 0.000000 5 C 2.948516 3.202213 3.335867 1.386104 0.000000 6 C 3.521644 3.172573 2.956552 2.443960 1.400330 7 H 1.079586 2.082889 3.351372 2.955034 3.619673 8 H 2.137477 1.076937 2.111413 3.579337 3.711087 9 H 3.285635 3.724263 3.664474 2.121870 1.076967 10 H 3.875613 3.278985 3.203965 2.843884 2.240959 11 H 4.320153 3.940205 3.383627 3.316084 2.041085 12 H 1.079621 2.261018 2.870277 2.916296 2.991396 13 H 3.376316 2.075936 1.078520 4.705165 4.078805 14 H 2.848188 2.224871 1.078899 4.231876 3.400064 15 H 2.998299 3.393183 4.242954 1.078705 2.232776 16 H 3.325549 4.180413 4.825249 1.078629 2.021177 6 7 8 9 10 6 C 0.000000 7 H 4.260962 0.000000 8 H 3.495225 2.360517 0.000000 9 H 2.139485 4.061042 4.439178 0.000000 10 H 1.079799 4.454041 3.259936 3.150990 0.000000 11 H 1.079641 5.167869 4.372970 2.320035 1.845269 12 H 3.813075 1.818081 3.156657 2.959976 4.413897 13 H 3.364309 4.156484 2.353182 4.509872 3.340151 14 H 3.160857 3.883599 3.128458 3.406070 3.694850 15 H 2.848028 2.968100 3.351339 3.137962 2.837534 16 H 3.290908 3.472280 4.551025 2.317987 3.805940 11 12 13 14 15 11 H 0.000000 12 H 4.434108 0.000000 13 H 3.702579 3.921652 0.000000 14 H 3.302840 2.869473 1.818304 0.000000 15 H 3.852093 3.519880 4.860005 4.769549 0.000000 16 H 3.992216 3.267036 5.673250 4.976720 1.813148 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 -0.988275 -1.364589 -0.266968 2 6 0 -1.572214 -0.262769 0.391730 3 6 0 -1.762039 0.952591 -0.226295 4 6 0 1.631608 -0.981294 0.252607 5 6 0 1.489023 0.228019 -0.409598 6 6 0 1.120511 1.408621 0.247139 7 1 0 -1.026127 -2.271430 0.317593 8 1 0 -1.669279 -0.310330 1.463229 9 1 0 1.607531 0.243502 -1.479914 10 1 0 0.981934 1.579899 1.304223 11 1 0 1.353780 2.264207 -0.368640 12 1 0 -0.770291 -1.511470 -1.314102 13 1 0 -2.227578 1.707001 0.387988 14 1 0 -1.648542 1.219862 -1.265385 15 1 0 1.558447 -1.198451 1.306692 16 1 0 2.328441 -1.606265 -0.283372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5020394 2.5743547 1.8601946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2574728528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.31D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998833 -0.001786 0.000893 -0.048262 Ang= -5.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723416. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.537118891 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 0.001246366 -0.034461667 -0.023369515 2 6 0.022502691 0.049604930 -0.012084905 3 6 0.007656862 -0.029281847 -0.002557675 4 6 -0.018117213 0.025225375 -0.002345916 5 6 0.013964776 -0.060830943 0.038965016 6 6 -0.002327259 0.046392476 -0.013833539 7 1 0.001414160 0.007956518 -0.005376175 8 1 -0.008925952 0.004277631 0.003878839 9 1 0.007913588 -0.004367300 -0.004389442 10 1 -0.006460457 0.007241490 -0.009627054 11 1 -0.003835774 -0.008907035 0.017356080 12 1 0.003009773 -0.005797482 0.015312521 13 1 0.006555206 0.005500854 0.000244101 14 1 -0.008949239 -0.004906779 -0.010547385 15 1 0.009206397 0.005018579 0.012293169 16 1 -0.024853924 -0.002664803 -0.003918121 ------------------------------------------------------------------- Cartesian Forces: Max 0.060830943 RMS 0.018742309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033239378 RMS 0.010154864 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 --- -0.15166 -0.00369 0.00632 0.00674 0.01035 Eigenvalues --- 0.01549 0.01723 0.01901 0.02039 0.02067 Eigenvalues --- 0.02126 0.02181 0.02245 0.02539 0.02674 Eigenvalues --- 0.02904 0.03735 0.06405 0.06585 0.06752 Eigenvalues --- 0.07106 0.07200 0.07683 0.08227 0.11885 Eigenvalues --- 0.14133 0.14528 0.22046 0.37426 0.37992 Eigenvalues --- 0.38239 0.38298 0.38511 0.38656 0.38686 Eigenvalues --- 0.38769 0.38818 0.38846 0.39323 0.41861 Eigenvalues --- 0.47097 0.544221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A1 A16 D31 1 0.27348 0.26855 -0.26370 -0.25803 -0.19330 D32 R1 D16 R10 D40 1 -0.19043 -0.17650 -0.17167 -0.16935 -0.16806 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03474 0.03474 -0.01506 0.02067 2 R2 -0.64792 -0.64792 -0.01686 -0.00369 3 R3 0.00172 0.00172 -0.00415 0.00632 4 R4 0.00144 0.00144 0.00317 0.00674 5 R5 -0.04012 -0.04012 -0.00597 0.01035 6 R6 0.00000 0.00000 0.00179 0.01549 7 R7 0.64857 0.64857 0.00458 0.01723 8 R8 -0.00169 -0.00169 0.00425 0.01901 9 R9 -0.00140 -0.00140 0.00045 0.02039 10 R10 -0.04037 -0.04037 -0.01167 -0.15166 11 R11 -0.00139 -0.00139 0.00233 0.02126 12 R12 -0.00169 -0.00169 -0.00143 0.02181 13 R13 0.04144 0.04144 0.00225 0.02245 14 R14 0.00000 0.00000 0.00100 0.02539 15 R15 0.00143 0.00143 -0.00092 0.02674 16 R16 0.00172 0.00172 -0.00033 0.02904 17 A1 0.08871 0.08871 -0.00335 0.03735 18 A2 0.00361 0.00361 -0.00106 0.06405 19 A3 -0.00945 -0.00945 -0.01452 0.06585 20 A4 -0.02664 -0.02664 -0.01317 0.06752 21 A5 -0.00035 -0.00035 0.00138 0.07106 22 A6 -0.01419 -0.01419 -0.00711 0.07200 23 A7 -0.00168 -0.00168 -0.00064 0.07683 24 A8 0.00359 0.00359 0.00595 0.08227 25 A9 -0.00055 -0.00055 -0.00228 0.11885 26 A10 -0.07998 -0.07998 0.00038 0.14133 27 A11 -0.00315 -0.00315 -0.00082 0.14528 28 A12 0.00012 0.00012 0.02953 0.22046 29 A13 0.02552 0.02552 -0.00263 0.37426 30 A14 0.00386 0.00386 0.00041 0.37992 31 A15 0.01119 0.01119 0.00370 0.38239 32 A16 -0.07699 -0.07699 0.00611 0.38298 33 A17 -0.00133 -0.00133 0.00056 0.38511 34 A18 0.00990 0.00990 -0.00440 0.38656 35 A19 0.00287 0.00287 -0.00253 0.38686 36 A20 0.01953 0.01953 -0.00212 0.38769 37 A21 0.00847 0.00847 -0.00733 0.38818 38 A22 -0.01096 -0.01096 -0.00496 0.38846 39 A23 0.00892 0.00892 -0.00121 0.39323 40 A24 0.00216 0.00216 0.01172 0.41861 41 A25 0.09095 0.09095 0.00170 0.47097 42 A26 -0.00111 -0.00111 0.00004 0.54422 43 A27 -0.01804 -0.01804 0.000001000.00000 44 A28 -0.00775 -0.00775 0.000001000.00000 45 A29 -0.00584 -0.00584 0.000001000.00000 46 A30 -0.01047 -0.01047 0.000001000.00000 47 D1 0.08227 0.08227 0.000001000.00000 48 D2 0.07570 0.07570 0.000001000.00000 49 D3 0.06867 0.06867 0.000001000.00000 50 D4 0.06211 0.06211 0.000001000.00000 51 D5 -0.00975 -0.00975 0.000001000.00000 52 D6 -0.01631 -0.01631 0.000001000.00000 53 D7 -0.00825 -0.00825 0.000001000.00000 54 D8 0.03132 0.03132 0.000001000.00000 55 D9 0.08320 0.08320 0.000001000.00000 56 D10 -0.08298 -0.08298 0.000001000.00000 57 D11 -0.04342 -0.04342 0.000001000.00000 58 D12 0.00846 0.00846 0.000001000.00000 59 D13 -0.04113 -0.04113 0.000001000.00000 60 D14 -0.00156 -0.00156 0.000001000.00000 61 D15 0.05032 0.05032 0.000001000.00000 62 D16 0.07320 0.07320 0.000001000.00000 63 D17 0.04387 0.04387 0.000001000.00000 64 D18 -0.01769 -0.01769 0.000001000.00000 65 D19 0.08032 0.08032 0.000001000.00000 66 D20 0.05100 0.05100 0.000001000.00000 67 D21 -0.01057 -0.01057 0.000001000.00000 68 D22 0.00173 0.00173 0.000001000.00000 69 D23 0.03908 0.03908 0.000001000.00000 70 D24 0.08625 0.08625 0.000001000.00000 71 D25 -0.08651 -0.08651 0.000001000.00000 72 D26 -0.04915 -0.04915 0.000001000.00000 73 D27 -0.00198 -0.00198 0.000001000.00000 74 D28 -0.03743 -0.03743 0.000001000.00000 75 D29 -0.00008 -0.00008 0.000001000.00000 76 D30 0.04709 0.04709 0.000001000.00000 77 D31 -0.07626 -0.07626 0.000001000.00000 78 D32 -0.07836 -0.07836 0.000001000.00000 79 D33 0.01469 0.01469 0.000001000.00000 80 D34 0.01259 0.01259 0.000001000.00000 81 D35 -0.05511 -0.05511 0.000001000.00000 82 D36 -0.05721 -0.05721 0.000001000.00000 83 D37 -0.08547 -0.08547 0.000001000.00000 84 D38 0.01354 0.01354 0.000001000.00000 85 D39 -0.05931 -0.05931 0.000001000.00000 86 D40 -0.08312 -0.08312 0.000001000.00000 87 D41 0.01590 0.01590 0.000001000.00000 88 D42 -0.05695 -0.05695 0.000001000.00000 RFO step: Lambda0=2.860430191D-02 Lambda=-2.50130302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.151 Iteration 1 RMS(Cart)= 0.04063939 RMS(Int)= 0.00699447 Iteration 2 RMS(Cart)= 0.01047776 RMS(Int)= 0.00024470 Iteration 3 RMS(Cart)= 0.00001718 RMS(Int)= 0.00024440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66503 0.00152 0.00000 0.02281 0.02283 2.68787 R2 6.65494 -0.01881 0.00000 -0.26804 -0.26807 6.38688 R3 2.04012 -0.00227 0.00000 -0.00057 -0.00057 2.03955 R4 2.04019 -0.00914 0.00000 -0.00101 -0.00101 2.03918 R5 2.60144 0.00114 0.00000 -0.02180 -0.02161 2.57983 R6 2.03512 -0.00364 0.00000 0.00000 0.00000 2.03511 R7 7.43652 -0.03324 0.00000 0.10702 0.10690 7.54342 R8 2.03811 -0.00148 0.00000 -0.00135 -0.00135 2.03676 R9 2.03882 -0.00783 0.00000 -0.00122 -0.00122 2.03761 R10 2.61936 0.02024 0.00000 0.00268 0.00288 2.62223 R11 2.03846 -0.00762 0.00000 -0.00175 -0.00175 2.03670 R12 2.03831 0.00165 0.00000 -0.00107 -0.00107 2.03725 R13 2.64624 -0.02108 0.00000 -0.00292 -0.00290 2.64334 R14 2.03517 -0.00368 0.00000 0.00006 0.00006 2.03523 R15 2.04052 -0.00933 0.00000 -0.00054 -0.00054 2.03999 R16 2.04023 -0.00099 0.00000 -0.00043 -0.00043 2.03980 A1 1.12022 -0.00873 0.00000 0.03500 0.03495 1.15518 A2 1.97018 0.01226 0.00000 0.00211 0.00199 1.97216 A3 2.26909 -0.01284 0.00000 -0.01176 -0.01216 2.25693 A4 2.21858 0.00709 0.00000 -0.00158 -0.00185 2.21673 A5 1.69897 -0.00349 0.00000 -0.00297 -0.00245 1.69652 A6 2.00201 0.00092 0.00000 -0.00147 -0.00171 2.00030 A7 2.13787 0.02744 0.00000 0.00731 0.00801 2.14588 A8 2.05729 -0.01391 0.00000 -0.00569 -0.00608 2.05121 A9 2.06376 -0.01275 0.00000 -0.00119 -0.00152 2.06224 A10 0.91800 -0.01607 0.00000 -0.04926 -0.04877 0.86923 A11 2.00575 0.01421 0.00000 0.01369 0.01414 2.01988 A12 2.26085 -0.01372 0.00000 -0.01286 -0.01342 2.24743 A13 2.27401 0.00524 0.00000 0.02094 0.02053 2.29454 A14 1.71957 -0.00099 0.00000 0.00059 0.00036 1.71993 A15 2.00498 0.00055 0.00000 0.00295 0.00273 2.00772 A16 0.95746 -0.00512 0.00000 -0.00768 -0.00735 0.95011 A17 1.73084 -0.00439 0.00000 -0.00673 -0.00687 1.72397 A18 2.46769 -0.00198 0.00000 -0.00183 -0.00185 2.46584 A19 2.25945 -0.01472 0.00000 -0.00709 -0.00717 2.25229 A20 1.91195 0.01200 0.00000 0.00292 0.00275 1.91470 A21 1.99626 0.00449 0.00000 0.00930 0.00939 2.00565 A22 2.13954 0.02981 0.00000 0.00425 0.00382 2.14335 A23 2.06692 -0.01450 0.00000 -0.00383 -0.00362 2.06330 A24 2.07479 -0.01536 0.00000 -0.00090 -0.00071 2.07408 A25 0.95844 -0.01442 0.00000 0.00386 0.00410 0.96254 A26 1.76295 -0.00504 0.00000 -0.00466 -0.00460 1.75835 A27 2.30523 0.00756 0.00000 0.00455 0.00427 2.30951 A28 2.24801 -0.01332 0.00000 -0.01246 -0.01256 2.23545 A29 1.92173 0.01849 0.00000 0.01734 0.01730 1.93903 A30 2.04922 -0.00178 0.00000 -0.00593 -0.00585 2.04337 D1 1.14562 -0.00454 0.00000 0.02402 0.02379 1.16941 D2 -1.75672 -0.00631 0.00000 0.02221 0.02205 -1.73467 D3 -3.01593 -0.00205 0.00000 0.02852 0.02856 -2.98736 D4 0.36491 -0.00383 0.00000 0.02671 0.02683 0.39174 D5 -0.20267 0.00027 0.00000 -0.01362 -0.01343 -0.21610 D6 -3.10502 -0.00151 0.00000 -0.01543 -0.01516 -3.12018 D7 -3.11608 0.00008 0.00000 0.00176 0.00136 -3.11472 D8 0.89729 0.00831 0.00000 0.01534 0.01514 0.91243 D9 -1.61356 0.00920 0.00000 0.02883 0.02875 -1.58481 D10 1.41977 -0.00741 0.00000 -0.02544 -0.02560 1.39417 D11 -0.85004 0.00082 0.00000 -0.01186 -0.01182 -0.86186 D12 2.92229 0.00171 0.00000 0.00163 0.00179 2.92408 D13 -0.82746 -0.01050 0.00000 -0.01886 -0.01905 -0.84651 D14 -3.09727 -0.00227 0.00000 -0.00528 -0.00527 -3.10254 D15 0.67506 -0.00138 0.00000 0.00821 0.00833 0.68340 D16 -1.00731 0.00208 0.00000 0.04151 0.04170 -0.96561 D17 3.13183 0.00510 0.00000 0.02640 0.02641 -3.12494 D18 0.16373 -0.00308 0.00000 -0.00235 -0.00206 0.16167 D19 1.89419 0.00374 0.00000 0.04274 0.04286 1.93706 D20 -0.24985 0.00676 0.00000 0.02763 0.02758 -0.22228 D21 3.06523 -0.00143 0.00000 -0.00111 -0.00089 3.06434 D22 3.11101 0.00551 0.00000 0.01122 0.01183 3.12283 D23 -0.86233 -0.00784 0.00000 0.01071 0.01129 -0.85104 D24 1.76792 -0.01183 0.00000 0.01495 0.01536 1.78328 D25 -1.55421 0.00994 0.00000 -0.02349 -0.02354 -1.57776 D26 0.75563 -0.00341 0.00000 -0.02399 -0.02407 0.73156 D27 -2.89730 -0.00740 0.00000 -0.01976 -0.02001 -2.91731 D28 0.77083 0.01480 0.00000 0.00314 0.00297 0.77380 D29 3.08067 0.00145 0.00000 0.00263 0.00244 3.08311 D30 -0.57226 -0.00255 0.00000 0.00687 0.00651 -0.56575 D31 1.16152 0.00167 0.00000 -0.02512 -0.02492 1.13660 D32 -1.91235 0.00320 0.00000 -0.01655 -0.01653 -1.92888 D33 -0.07619 -0.00053 0.00000 -0.01272 -0.01277 -0.08896 D34 3.13312 0.00100 0.00000 -0.00416 -0.00438 3.12874 D35 -2.68124 -0.00741 0.00000 -0.02720 -0.02701 -2.70825 D36 0.52807 -0.00588 0.00000 -0.01864 -0.01862 0.50946 D37 -1.20577 0.00992 0.00000 0.00361 0.00327 -1.20250 D38 0.09648 -0.00030 0.00000 0.01196 0.01191 0.10839 D39 2.84426 0.01065 0.00000 0.00885 0.00858 2.85284 D40 1.86782 0.00843 0.00000 -0.00510 -0.00529 1.86253 D41 -3.11312 -0.00179 0.00000 0.00326 0.00336 -3.10976 D42 -0.36535 0.00916 0.00000 0.00014 0.00003 -0.36532 Item Value Threshold Converged? Maximum Force 0.033239 0.000450 NO RMS Force 0.010155 0.000300 NO Maximum Displacement 0.197773 0.001800 NO RMS Displacement 0.048743 0.001200 NO Predicted change in Energy=-4.224475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602351 0.211176 -0.240204 2 6 0 -1.248287 -0.441730 0.972832 3 6 0 -0.583987 0.185532 1.987220 4 6 0 0.385030 -0.220095 -1.863883 5 6 0 1.129403 0.461916 -0.911898 6 6 0 1.728968 -0.174561 0.179912 7 1 0 -2.251491 -0.383059 -0.864986 8 1 0 -1.316622 -1.516199 0.998039 9 1 0 1.187486 1.534942 -0.983766 10 1 0 1.784723 -1.232871 0.385394 11 1 0 2.482305 0.453747 0.630301 12 1 0 -1.587590 1.263201 -0.479900 13 1 0 -0.360384 -0.424068 2.847484 14 1 0 -0.358080 1.233838 2.099709 15 1 0 0.219262 -1.280295 -1.964371 16 1 0 0.391613 0.328525 -2.791890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422358 0.000000 3 C 2.449314 1.365187 0.000000 4 C 2.602309 3.280823 3.991807 0.000000 5 C 2.824274 3.165785 3.378902 1.387626 0.000000 6 C 3.379789 3.092595 2.957327 2.446496 1.398797 7 H 1.079283 2.094620 3.352454 2.824109 3.485201 8 H 2.144461 1.076935 2.100267 3.572968 3.680196 9 H 3.176229 3.697093 3.712921 2.121013 1.076997 10 H 3.734825 3.189065 3.191943 2.836213 2.232648 11 H 4.183424 3.851820 3.363824 3.327699 2.051533 12 H 1.079087 2.265468 2.873198 2.829629 2.865437 13 H 3.388190 2.074368 1.077806 4.774330 4.139733 14 H 2.840641 2.206773 1.078255 4.286747 3.446484 15 H 2.918135 3.388813 4.290563 1.077776 2.229654 16 H 3.240488 4.178001 4.879767 1.078065 2.023980 6 7 8 9 10 6 C 0.000000 7 H 4.120599 0.000000 8 H 3.427089 2.372519 0.000000 9 H 2.137698 3.939467 4.416738 0.000000 10 H 1.079515 4.310064 3.173949 3.145168 0.000000 11 H 1.079416 5.034377 4.295086 2.334685 1.841543 12 H 3.674516 1.816378 3.159556 2.833508 4.283877 13 H 3.397585 4.166581 2.351082 4.572975 3.364154 14 H 3.166225 3.871535 3.113709 3.462262 3.689870 15 H 2.846016 2.849263 3.345215 3.134423 2.823882 16 H 3.297457 3.347432 4.548036 2.314771 3.804451 11 12 13 14 15 11 H 0.000000 12 H 4.295557 0.000000 13 H 3.710436 3.927390 0.000000 14 H 3.291731 2.857786 1.818743 0.000000 15 H 3.854943 3.455103 4.921693 4.813620 0.000000 16 H 4.012239 3.183733 5.738852 5.030842 1.817359 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 -0.784250 -1.385795 -0.271677 2 6 0 -1.529773 -0.368227 0.385480 3 6 0 -1.885401 0.801473 -0.222027 4 6 0 1.710580 -0.864874 0.254132 5 6 0 1.455430 0.329657 -0.404276 6 6 0 0.958450 1.463129 0.247554 7 1 0 -0.721908 -2.298910 0.300323 8 1 0 -1.626590 -0.434817 1.455985 9 1 0 1.582178 0.359010 -1.473386 10 1 0 0.799149 1.606535 1.305575 11 1 0 1.098339 2.349217 -0.352794 12 1 0 -0.554383 -1.495828 -1.320239 13 1 0 -2.435999 1.497716 0.389327 14 1 0 -1.798291 1.076356 -1.261010 15 1 0 1.651327 -1.085694 1.307379 16 1 0 2.455958 -1.425767 -0.286269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6254436 2.6043396 1.8948722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5210223457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.29D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999011 -0.002484 0.001271 -0.044366 Ang= -5.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723517. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.541131079 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 0.000396446 -0.034430829 -0.026196020 2 6 0.019721579 0.043842762 -0.016867497 3 6 0.007326445 -0.023863275 -0.002175660 4 6 -0.024389844 0.023975394 0.003857372 5 6 0.022756391 -0.058091047 0.046512006 6 6 0.002213226 0.045149558 -0.020181854 7 1 -0.000373119 0.008113744 -0.003458713 8 1 -0.008952023 0.003963684 0.002769632 9 1 0.007529747 -0.004161112 -0.004126799 10 1 -0.006312310 0.006824061 -0.008805182 11 1 -0.004736397 -0.007604615 0.015882936 12 1 0.001489031 -0.005376347 0.015254820 13 1 0.005552490 0.004925516 0.000560727 14 1 -0.007401614 -0.004542538 -0.009866364 15 1 0.009703968 0.004517367 0.010946174 16 1 -0.024524015 -0.003242323 -0.004105577 ------------------------------------------------------------------- Cartesian Forces: Max 0.058091047 RMS 0.018769757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036224036 RMS 0.010230511 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 --- -0.14958 -0.00202 0.00629 0.00674 0.01025 Eigenvalues --- 0.01552 0.01718 0.01916 0.02037 0.02121 Eigenvalues --- 0.02180 0.02242 0.02247 0.02560 0.02713 Eigenvalues --- 0.02904 0.03781 0.06396 0.06583 0.06735 Eigenvalues --- 0.07094 0.07192 0.07677 0.08222 0.11874 Eigenvalues --- 0.14132 0.14529 0.21877 0.37425 0.37992 Eigenvalues --- 0.38239 0.38297 0.38510 0.38655 0.38686 Eigenvalues --- 0.38769 0.38818 0.38842 0.39324 0.41865 Eigenvalues --- 0.46974 0.546191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A1 A16 A25 D31 1 0.27050 -0.26676 -0.26151 0.26118 -0.19581 D32 R1 D16 R10 D19 1 -0.19085 -0.17988 -0.17247 -0.17085 -0.16548 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03279 0.03279 -0.02412 0.02242 2 R2 -0.64387 -0.64387 -0.01597 -0.00202 3 R3 0.00177 0.00177 -0.00432 0.00629 4 R4 0.00151 0.00151 0.00312 0.00674 5 R5 -0.03996 -0.03996 -0.00562 0.01025 6 R6 0.00000 0.00000 0.00188 0.01552 7 R7 0.65039 0.65039 0.00450 0.01718 8 R8 -0.00164 -0.00164 0.00392 0.01916 9 R9 -0.00136 -0.00136 0.00031 0.02037 10 R10 -0.03974 -0.03974 -0.00231 0.02121 11 R11 -0.00132 -0.00132 -0.00135 0.02180 12 R12 -0.00166 -0.00166 -0.01461 -0.14958 13 R13 0.04199 0.04199 0.00216 0.02247 14 R14 0.00000 0.00000 0.00047 0.02560 15 R15 0.00148 0.00148 -0.00085 0.02713 16 R16 0.00176 0.00176 -0.00028 0.02904 17 A1 0.08906 0.08906 -0.00282 0.03781 18 A2 0.00283 0.00283 -0.00181 0.06396 19 A3 -0.01128 -0.01128 -0.01357 0.06583 20 A4 -0.02742 -0.02742 -0.01257 0.06735 21 A5 0.00255 0.00255 0.00074 0.07094 22 A6 -0.01510 -0.01510 -0.00638 0.07192 23 A7 -0.00276 -0.00276 -0.00034 0.07677 24 A8 0.00425 0.00425 0.00546 0.08222 25 A9 0.00050 0.00050 -0.00195 0.11874 26 A10 -0.07596 -0.07596 0.00053 0.14132 27 A11 -0.00263 -0.00263 -0.00119 0.14529 28 A12 -0.00176 -0.00176 0.02742 0.21877 29 A13 0.02505 0.02505 -0.00207 0.37425 30 A14 0.00321 0.00321 -0.00051 0.37992 31 A15 0.01067 0.01067 0.00371 0.38239 32 A16 -0.07529 -0.07529 0.00565 0.38297 33 A17 -0.00198 -0.00198 0.00038 0.38510 34 A18 0.00904 0.00904 -0.00370 0.38655 35 A19 0.00199 0.00199 -0.00262 0.38686 36 A20 0.01916 0.01916 -0.00201 0.38769 37 A21 0.00894 0.00894 -0.00709 0.38818 38 A22 -0.01507 -0.01507 -0.00424 0.38842 39 A23 0.01098 0.01098 0.00004 0.39324 40 A24 0.00433 0.00433 0.01559 0.41865 41 A25 0.09534 0.09534 0.00178 0.46974 42 A26 -0.00063 -0.00063 -0.00216 0.54619 43 A27 -0.01978 -0.01978 0.000001000.00000 44 A28 -0.00844 -0.00844 0.000001000.00000 45 A29 -0.00612 -0.00612 0.000001000.00000 46 A30 -0.01094 -0.01094 0.000001000.00000 47 D1 0.08534 0.08534 0.000001000.00000 48 D2 0.07542 0.07542 0.000001000.00000 49 D3 0.07410 0.07410 0.000001000.00000 50 D4 0.06419 0.06419 0.000001000.00000 51 D5 -0.00667 -0.00667 0.000001000.00000 52 D6 -0.01658 -0.01658 0.000001000.00000 53 D7 -0.01090 -0.01090 0.000001000.00000 54 D8 0.03017 0.03017 0.000001000.00000 55 D9 0.08383 0.08383 0.000001000.00000 56 D10 -0.08307 -0.08307 0.000001000.00000 57 D11 -0.04201 -0.04201 0.000001000.00000 58 D12 0.01165 0.01165 0.000001000.00000 59 D13 -0.04289 -0.04289 0.000001000.00000 60 D14 -0.00182 -0.00182 0.000001000.00000 61 D15 0.05184 0.05184 0.000001000.00000 62 D16 0.07084 0.07084 0.000001000.00000 63 D17 0.03739 0.03739 0.000001000.00000 64 D18 -0.01897 -0.01897 0.000001000.00000 65 D19 0.08129 0.08129 0.000001000.00000 66 D20 0.04784 0.04784 0.000001000.00000 67 D21 -0.00852 -0.00852 0.000001000.00000 68 D22 0.00421 0.00421 0.000001000.00000 69 D23 0.04174 0.04174 0.000001000.00000 70 D24 0.08625 0.08625 0.000001000.00000 71 D25 -0.08721 -0.08721 0.000001000.00000 72 D26 -0.04968 -0.04968 0.000001000.00000 73 D27 -0.00517 -0.00517 0.000001000.00000 74 D28 -0.03714 -0.03714 0.000001000.00000 75 D29 0.00039 0.00039 0.000001000.00000 76 D30 0.04490 0.04490 0.000001000.00000 77 D31 -0.07444 -0.07444 0.000001000.00000 78 D32 -0.07837 -0.07837 0.000001000.00000 79 D33 0.01521 0.01521 0.000001000.00000 80 D34 0.01129 0.01129 0.000001000.00000 81 D35 -0.05433 -0.05433 0.000001000.00000 82 D36 -0.05825 -0.05825 0.000001000.00000 83 D37 -0.08943 -0.08943 0.000001000.00000 84 D38 0.01237 0.01237 0.000001000.00000 85 D39 -0.06412 -0.06412 0.000001000.00000 86 D40 -0.08522 -0.08522 0.000001000.00000 87 D41 0.01659 0.01659 0.000001000.00000 88 D42 -0.05990 -0.05990 0.000001000.00000 RFO step: Lambda0=3.781330656D-02 Lambda=-2.26663841D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.177 Iteration 1 RMS(Cart)= 0.04089270 RMS(Int)= 0.00740253 Iteration 2 RMS(Cart)= 0.01107476 RMS(Int)= 0.00029839 Iteration 3 RMS(Cart)= 0.00001900 RMS(Int)= 0.00029807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68787 0.00060 0.00000 0.02455 0.02454 2.71240 R2 6.38688 -0.01250 0.00000 -0.27199 -0.27188 6.11500 R3 2.03955 -0.00224 0.00000 -0.00061 -0.00061 2.03893 R4 2.03918 -0.00861 0.00000 -0.00109 -0.00109 2.03809 R5 2.57983 0.00753 0.00000 -0.02129 -0.02106 2.55877 R6 2.03511 -0.00332 0.00000 0.00001 0.00001 2.03512 R7 7.54342 -0.03622 0.00000 0.09112 0.09090 7.63432 R8 2.03676 -0.00119 0.00000 -0.00138 -0.00138 2.03538 R9 2.03761 -0.00700 0.00000 -0.00119 -0.00119 2.03641 R10 2.62223 0.02313 0.00000 0.00647 0.00669 2.62892 R11 2.03670 -0.00696 0.00000 -0.00184 -0.00184 2.03486 R12 2.03725 0.00173 0.00000 -0.00105 -0.00105 2.03620 R13 2.64334 -0.02850 0.00000 -0.00776 -0.00780 2.63554 R14 2.03523 -0.00346 0.00000 0.00003 0.00003 2.03526 R15 2.03999 -0.00869 0.00000 -0.00059 -0.00059 2.03940 R16 2.03980 -0.00110 0.00000 -0.00050 -0.00050 2.03930 A1 1.15518 -0.00693 0.00000 0.03540 0.03529 1.19047 A2 1.97216 0.01085 0.00000 0.00098 0.00063 1.97280 A3 2.25693 -0.01206 0.00000 -0.01445 -0.01491 2.24203 A4 2.21673 0.00801 0.00000 0.00367 0.00343 2.22017 A5 1.69652 -0.00361 0.00000 -0.00131 -0.00065 1.69587 A6 2.00030 0.00079 0.00000 -0.00197 -0.00231 1.99799 A7 2.14588 0.02554 0.00000 0.00848 0.00935 2.15523 A8 2.05121 -0.01343 0.00000 -0.00655 -0.00705 2.04416 A9 2.06224 -0.01128 0.00000 -0.00092 -0.00131 2.06093 A10 0.86923 -0.01699 0.00000 -0.05210 -0.05159 0.81764 A11 2.01988 0.01404 0.00000 0.01577 0.01637 2.03626 A12 2.24743 -0.01324 0.00000 -0.01545 -0.01608 2.23135 A13 2.29454 0.00485 0.00000 0.02279 0.02234 2.31688 A14 1.71993 -0.00021 0.00000 0.00051 0.00023 1.72016 A15 2.00772 0.00013 0.00000 0.00276 0.00249 2.01020 A16 0.95011 -0.00223 0.00000 -0.00189 -0.00161 0.94851 A17 1.72397 -0.00390 0.00000 -0.00836 -0.00852 1.71545 A18 2.46584 -0.00282 0.00000 -0.00306 -0.00302 2.46282 A19 2.25229 -0.01375 0.00000 -0.00820 -0.00825 2.24404 A20 1.91470 0.00992 0.00000 0.00131 0.00120 1.91590 A21 2.00565 0.00448 0.00000 0.01049 0.01056 2.01621 A22 2.14335 0.02714 0.00000 0.00233 0.00181 2.14516 A23 2.06330 -0.01347 0.00000 -0.00390 -0.00365 2.05965 A24 2.07408 -0.01375 0.00000 0.00085 0.00107 2.07516 A25 0.96254 -0.01582 0.00000 0.00221 0.00252 0.96506 A26 1.75835 -0.00555 0.00000 -0.00693 -0.00686 1.75149 A27 2.30951 0.00848 0.00000 0.00700 0.00664 2.31615 A28 2.23545 -0.01250 0.00000 -0.01403 -0.01413 2.22132 A29 1.93903 0.01806 0.00000 0.02054 0.02044 1.95947 A30 2.04337 -0.00163 0.00000 -0.00673 -0.00662 2.03675 D1 1.16941 -0.00453 0.00000 0.02557 0.02536 1.19477 D2 -1.73467 -0.00678 0.00000 0.02086 0.02077 -1.71390 D3 -2.98736 0.00007 0.00000 0.03741 0.03740 -2.94996 D4 0.39174 -0.00218 0.00000 0.03270 0.03282 0.42456 D5 -0.21610 -0.00029 0.00000 -0.01369 -0.01344 -0.22954 D6 -3.12018 -0.00255 0.00000 -0.01840 -0.01802 -3.13820 D7 -3.11472 0.00112 0.00000 0.00104 0.00059 -3.11414 D8 0.91243 0.00763 0.00000 0.01429 0.01409 0.92652 D9 -1.58481 0.00782 0.00000 0.02958 0.02955 -1.55526 D10 1.39417 -0.00577 0.00000 -0.02316 -0.02340 1.37077 D11 -0.86186 0.00074 0.00000 -0.00991 -0.00990 -0.87175 D12 2.92408 0.00093 0.00000 0.00539 0.00557 2.92965 D13 -0.84651 -0.00917 0.00000 -0.02167 -0.02193 -0.86844 D14 -3.10254 -0.00266 0.00000 -0.00841 -0.00842 -3.11096 D15 0.68340 -0.00247 0.00000 0.00688 0.00704 0.69044 D16 -0.96561 0.00113 0.00000 0.04238 0.04274 -0.92287 D17 -3.12494 0.00478 0.00000 0.02430 0.02441 -3.10054 D18 0.16167 -0.00376 0.00000 -0.00357 -0.00318 0.15849 D19 1.93706 0.00316 0.00000 0.04641 0.04665 1.98371 D20 -0.22228 0.00681 0.00000 0.02833 0.02832 -0.19396 D21 3.06434 -0.00173 0.00000 0.00046 0.00073 3.06507 D22 3.12283 0.00664 0.00000 0.01573 0.01645 3.13928 D23 -0.85104 -0.00711 0.00000 0.01276 0.01345 -0.83759 D24 1.78328 -0.01190 0.00000 0.01284 0.01339 1.79667 D25 -1.57776 0.00983 0.00000 -0.02400 -0.02412 -1.60187 D26 0.73156 -0.00391 0.00000 -0.02696 -0.02711 0.70444 D27 -2.91731 -0.00870 0.00000 -0.02689 -0.02717 -2.94448 D28 0.77380 0.01504 0.00000 0.00625 0.00602 0.77982 D29 3.08311 0.00129 0.00000 0.00328 0.00302 3.08614 D30 -0.56575 -0.00350 0.00000 0.00336 0.00297 -0.56279 D31 1.13660 0.00387 0.00000 -0.02625 -0.02613 1.11047 D32 -1.92888 0.00592 0.00000 -0.01498 -0.01506 -1.94394 D33 -0.08896 -0.00160 0.00000 -0.01885 -0.01889 -0.10785 D34 3.12874 0.00044 0.00000 -0.00759 -0.00781 3.12093 D35 -2.70825 -0.00582 0.00000 -0.03045 -0.03031 -2.73856 D36 0.50946 -0.00378 0.00000 -0.01919 -0.01923 0.49023 D37 -1.20250 0.01295 0.00000 0.01034 0.00987 -1.19263 D38 0.10839 0.00007 0.00000 0.01467 0.01463 0.12303 D39 2.85284 0.01233 0.00000 0.01386 0.01352 2.86636 D40 1.86253 0.01092 0.00000 -0.00119 -0.00150 1.86103 D41 -3.10976 -0.00196 0.00000 0.00314 0.00327 -3.10649 D42 -0.36532 0.01030 0.00000 0.00233 0.00215 -0.36316 Item Value Threshold Converged? Maximum Force 0.036224 0.000450 NO RMS Force 0.010231 0.000300 NO Maximum Displacement 0.200036 0.001800 NO RMS Displacement 0.049294 0.001200 NO Predicted change in Energy=-3.419579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501428 0.208197 -0.259852 2 6 0 -1.204851 -0.442046 0.984911 3 6 0 -0.601038 0.177874 2.026324 4 6 0 0.351282 -0.224108 -1.879102 5 6 0 1.099586 0.462715 -0.928494 6 6 0 1.683925 -0.162978 0.172485 7 1 0 -2.145636 -0.376116 -0.898385 8 1 0 -1.276828 -1.516351 1.006989 9 1 0 1.159971 1.534904 -1.010510 10 1 0 1.730186 -1.222214 0.373876 11 1 0 2.435550 0.453032 0.641690 12 1 0 -1.484475 1.262455 -0.486642 13 1 0 -0.395592 -0.425211 2.894754 14 1 0 -0.386534 1.228179 2.136404 15 1 0 0.191637 -1.285178 -1.969379 16 1 0 0.344246 0.326843 -2.805076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435342 0.000000 3 C 2.457279 1.354043 0.000000 4 C 2.498278 3.266744 4.039908 0.000000 5 C 2.697617 3.128920 3.421142 1.391165 0.000000 6 C 3.235917 3.013792 2.962087 2.447179 1.394668 7 H 1.078958 2.106235 3.353597 2.686915 3.352016 8 H 2.151603 1.076941 2.089530 3.556706 3.648307 9 H 3.067032 3.671841 3.763648 2.121922 1.077015 10 H 3.590406 3.097817 3.182049 2.823740 2.220994 11 H 4.046297 3.764504 3.348700 3.340223 2.061643 12 H 1.078509 2.269136 2.876070 2.742047 2.740838 13 H 3.402296 2.074292 1.077075 4.836111 4.200143 14 H 2.832913 2.187517 1.077622 4.333336 3.491145 15 H 2.831805 3.374742 4.328337 1.076804 2.227767 16 H 3.146228 4.165920 4.925259 1.077508 2.027451 6 7 8 9 10 6 C 0.000000 7 H 3.982176 0.000000 8 H 3.360666 2.384411 0.000000 9 H 2.134668 3.819896 4.395276 0.000000 10 H 1.079204 4.166117 3.086986 3.137415 0.000000 11 H 1.079149 4.903732 4.218254 2.351024 1.837312 12 H 3.536251 1.814271 3.161616 2.709569 4.153086 13 H 3.435682 4.177675 2.351770 4.638202 3.392488 14 H 3.174759 3.857220 3.098491 3.519776 3.686656 15 H 2.841450 2.726952 3.326950 3.132086 2.803916 16 H 3.301595 3.213896 4.533992 2.311987 3.798177 11 12 13 14 15 11 H 0.000000 12 H 4.158714 0.000000 13 H 3.723302 3.932903 0.000000 14 H 3.286211 2.843769 1.819031 0.000000 15 H 3.856709 3.390914 4.974352 4.848577 0.000000 16 H 4.033568 3.097535 5.796638 5.075891 1.822167 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 -0.598765 -1.370897 -0.277773 2 6 0 -1.484072 -0.451294 0.378556 3 6 0 -1.986848 0.655866 -0.217133 4 6 0 1.765297 -0.764754 0.256260 5 6 0 1.420867 0.413381 -0.398496 6 6 0 0.816646 1.491057 0.248522 7 1 0 -0.450828 -2.283910 0.277809 8 1 0 -1.578254 -0.538788 1.447796 9 1 0 1.558077 0.457560 -1.465821 10 1 0 0.640859 1.602549 1.307460 11 1 0 0.870083 2.398987 -0.332314 12 1 0 -0.366694 -1.444581 -1.328438 13 1 0 -2.610267 1.290613 0.389938 14 1 0 -1.922930 0.934479 -1.256151 15 1 0 1.715386 -0.987303 1.308632 16 1 0 2.545819 -1.269755 -0.288520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7984977 2.6236642 1.9317232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9715370640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 -0.003274 0.001371 -0.038369 Ang= -4.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723590. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.544233742 A.U. after 14 cycles NFock= 14 Conv=0.19D-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 -0.002222645 -0.033837019 -0.031452134 2 6 0.018450659 0.036742579 -0.020561617 3 6 0.006084619 -0.017940835 -0.001447067 4 6 -0.030836185 0.023215594 0.011341303 5 6 0.032396499 -0.055106638 0.053186123 6 6 0.008500290 0.043290976 -0.026291634 7 1 -0.003282910 0.008576428 -0.001113237 8 1 -0.008743438 0.003608243 0.001649907 9 1 0.007010423 -0.003954901 -0.003889670 10 1 -0.006186514 0.006356561 -0.007798586 11 1 -0.005631233 -0.006145485 0.014368613 12 1 -0.000245901 -0.004896803 0.015122734 13 1 0.004189506 0.004216403 0.000773825 14 1 -0.005627815 -0.004152605 -0.008997973 15 1 0.010473334 0.003930664 0.009359616 16 1 -0.024328688 -0.003903162 -0.004250207 ------------------------------------------------------------------- Cartesian Forces: Max 0.055106638 RMS 0.019210472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039128989 RMS 0.010543279 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 --- -0.14811 -0.00308 0.00610 0.00672 0.00897 Eigenvalues --- 0.01167 0.01632 0.01777 0.01998 0.02033 Eigenvalues --- 0.02115 0.02188 0.02288 0.02594 0.02878 Eigenvalues --- 0.03255 0.04499 0.06404 0.06638 0.06710 Eigenvalues --- 0.07081 0.07262 0.07680 0.08236 0.11859 Eigenvalues --- 0.14130 0.14542 0.21653 0.37426 0.38002 Eigenvalues --- 0.38239 0.38295 0.38510 0.38656 0.38687 Eigenvalues --- 0.38769 0.38817 0.38837 0.39342 0.42162 Eigenvalues --- 0.46799 0.549071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A25 A1 A10 D31 1 0.27207 -0.26350 0.25748 -0.25479 0.20587 D32 R1 R10 D35 D16 1 0.19871 0.18027 0.17371 0.16819 0.16514 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03019 0.18027 0.03880 -0.14811 2 R2 -0.63661 0.04197 -0.03593 -0.00308 3 R3 0.00184 -0.00083 -0.01009 0.00610 4 R4 0.00161 -0.00248 0.00552 0.00672 5 R5 -0.03951 -0.13431 -0.00554 0.00897 6 R6 0.00000 0.00042 -0.00911 0.01167 7 R7 0.65404 -0.09448 -0.00248 0.01632 8 R8 -0.00158 0.00059 0.01449 0.01777 9 R9 -0.00130 0.00490 0.00112 0.01998 10 R10 -0.03922 0.17371 0.00021 0.02033 11 R11 -0.00122 -0.00229 0.00467 0.02115 12 R12 -0.00162 0.00304 -0.00257 0.02188 13 R13 0.04292 -0.14377 -0.00766 0.02288 14 R14 -0.00001 0.00041 -0.00240 0.02594 15 R15 0.00154 0.00471 0.00167 0.02878 16 R16 0.00183 -0.00029 -0.00990 0.03255 17 A1 0.08909 0.25748 0.01022 0.04499 18 A2 0.00140 -0.09141 -0.01050 0.06404 19 A3 -0.01284 0.00750 -0.01953 0.06638 20 A4 -0.02875 -0.07935 -0.02530 0.06710 21 A5 0.00600 -0.00860 -0.00180 0.07081 22 A6 -0.01613 0.01362 -0.01202 0.07262 23 A7 -0.00337 0.05139 0.00151 0.07680 24 A8 0.00454 -0.06503 0.00844 0.08236 25 A9 0.00136 0.01373 -0.00280 0.11859 26 A10 -0.07128 -0.25479 0.00130 0.14130 27 A11 -0.00202 0.10436 -0.00403 0.14542 28 A12 -0.00334 -0.05012 0.05031 0.21653 29 A13 0.02429 0.07789 -0.00339 0.37426 30 A14 0.00238 0.03322 -0.00253 0.38002 31 A15 0.00999 -0.03770 0.00742 0.38239 32 A16 -0.07428 0.27207 0.01026 0.38295 33 A17 -0.00270 -0.01597 0.00061 0.38510 34 A18 0.00873 -0.05106 -0.00633 0.38656 35 A19 0.00166 0.02041 -0.00495 0.38687 36 A20 0.01876 -0.15304 -0.00387 0.38769 37 A21 0.00929 0.03449 -0.01374 0.38817 38 A22 -0.01906 -0.00785 -0.00651 0.38837 39 A23 0.01304 -0.02546 0.00176 0.39342 40 A24 0.00644 0.03372 0.04059 0.42162 41 A25 0.10056 -0.26350 0.00489 0.46799 42 A26 0.00019 0.02200 -0.01229 0.54907 43 A27 -0.02234 0.06373 0.000001000.00000 44 A28 -0.00865 -0.01302 0.000001000.00000 45 A29 -0.00719 0.10225 0.000001000.00000 46 A30 -0.01117 -0.02504 0.000001000.00000 47 D1 0.08854 0.14882 0.000001000.00000 48 D2 0.07558 0.14757 0.000001000.00000 49 D3 0.07868 0.14385 0.000001000.00000 50 D4 0.06573 0.14260 0.000001000.00000 51 D5 -0.00322 -0.05733 0.000001000.00000 52 D6 -0.01618 -0.05858 0.000001000.00000 53 D7 -0.01399 0.08362 0.000001000.00000 54 D8 0.02893 0.03266 0.000001000.00000 55 D9 0.08435 -0.04997 0.000001000.00000 56 D10 -0.08371 0.00494 0.000001000.00000 57 D11 -0.04079 -0.04602 0.000001000.00000 58 D12 0.01464 -0.12866 0.000001000.00000 59 D13 -0.04460 0.05440 0.000001000.00000 60 D14 -0.00168 0.00345 0.000001000.00000 61 D15 0.05375 -0.07919 0.000001000.00000 62 D16 0.06872 0.16514 0.000001000.00000 63 D17 0.03100 0.13100 0.000001000.00000 64 D18 -0.02007 -0.04782 0.000001000.00000 65 D19 0.08218 0.15667 0.000001000.00000 66 D20 0.04446 0.12253 0.000001000.00000 67 D21 -0.00660 -0.05629 0.000001000.00000 68 D22 0.00666 0.14081 0.000001000.00000 69 D23 0.04472 0.05774 0.000001000.00000 70 D24 0.08699 -0.01327 0.000001000.00000 71 D25 -0.08797 -0.00264 0.000001000.00000 72 D26 -0.04992 -0.08570 0.000001000.00000 73 D27 -0.00765 -0.15671 0.000001000.00000 74 D28 -0.03739 0.07177 0.000001000.00000 75 D29 0.00066 -0.01130 0.000001000.00000 76 D30 0.04293 -0.08231 0.000001000.00000 77 D31 -0.07263 0.20587 0.000001000.00000 78 D32 -0.07875 0.19871 0.000001000.00000 79 D33 0.01632 -0.04904 0.000001000.00000 80 D34 0.01020 -0.05620 0.000001000.00000 81 D35 -0.05320 0.16819 0.000001000.00000 82 D36 -0.05931 0.16103 0.000001000.00000 83 D37 -0.09467 0.16004 0.000001000.00000 84 D38 0.01079 -0.04870 0.000001000.00000 85 D39 -0.07005 0.13582 0.000001000.00000 86 D40 -0.08820 0.16442 0.000001000.00000 87 D41 0.01726 -0.04432 0.000001000.00000 88 D42 -0.06359 0.14020 0.000001000.00000 RFO step: Lambda0=9.547051025D-03 Lambda=-5.81784609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.06073146 RMS(Int)= 0.00638944 Iteration 2 RMS(Cart)= 0.00980097 RMS(Int)= 0.00042646 Iteration 3 RMS(Cart)= 0.00001816 RMS(Int)= 0.00042632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71240 0.00151 0.00000 -0.02006 -0.02045 2.69196 R2 6.11500 -0.00378 0.00000 -0.08422 -0.08358 6.03142 R3 2.03893 -0.00203 0.00000 -0.00265 -0.00265 2.03629 R4 2.03809 -0.00797 0.00000 -0.00387 -0.00387 2.03422 R5 2.55877 0.01421 0.00000 0.01947 0.01909 2.57786 R6 2.03512 -0.00298 0.00000 -0.00040 -0.00040 2.03473 R7 7.63432 -0.03913 0.00000 -0.26015 -0.26010 7.37422 R8 2.03538 -0.00094 0.00000 -0.00226 -0.00226 2.03312 R9 2.03641 -0.00609 0.00000 -0.00389 -0.00389 2.03252 R10 2.62892 0.02523 0.00000 -0.00364 -0.00404 2.62489 R11 2.03486 -0.00621 0.00000 -0.00308 -0.00308 2.03178 R12 2.03620 0.00182 0.00000 -0.00158 -0.00158 2.03461 R13 2.63554 -0.03634 0.00000 -0.00961 -0.01007 2.62547 R14 2.03526 -0.00325 0.00000 -0.00025 -0.00025 2.03502 R15 2.03940 -0.00796 0.00000 -0.00476 -0.00476 2.03463 R16 2.03930 -0.00118 0.00000 -0.00236 -0.00236 2.03693 A1 1.19047 -0.00537 0.00000 -0.06484 -0.06474 1.12572 A2 1.97280 0.00936 0.00000 0.02601 0.02731 2.00011 A3 2.24203 -0.01138 0.00000 -0.02508 -0.02569 2.21633 A4 2.22017 0.00951 0.00000 0.04844 0.04796 2.26813 A5 1.69587 -0.00349 0.00000 -0.00105 -0.00202 1.69385 A6 1.99799 0.00038 0.00000 0.00242 0.00173 1.99972 A7 2.15523 0.02360 0.00000 0.01178 0.01194 2.16718 A8 2.04416 -0.01291 0.00000 -0.00261 -0.00276 2.04140 A9 2.06093 -0.00978 0.00000 -0.00899 -0.00906 2.05187 A10 0.81764 -0.01749 0.00000 0.01712 0.01637 0.83400 A11 2.03626 0.01357 0.00000 0.00919 0.00949 2.04574 A12 2.23135 -0.01255 0.00000 -0.01924 -0.01961 2.21174 A13 2.31688 0.00432 0.00000 0.00564 0.00581 2.32269 A14 1.72016 0.00052 0.00000 -0.01050 -0.01006 1.71010 A15 2.01020 -0.00024 0.00000 0.00710 0.00681 2.01701 A16 0.94851 0.00107 0.00000 -0.02482 -0.02588 0.92263 A17 1.71545 -0.00348 0.00000 -0.01313 -0.01314 1.70231 A18 2.46282 -0.00364 0.00000 0.00650 0.00668 2.46950 A19 2.24404 -0.01268 0.00000 -0.02840 -0.02881 2.21523 A20 1.91590 0.00771 0.00000 0.03137 0.03200 1.94789 A21 2.01621 0.00446 0.00000 0.00619 0.00608 2.02229 A22 2.14516 0.02414 0.00000 0.02303 0.02187 2.16703 A23 2.05965 -0.01241 0.00000 -0.01148 -0.01099 2.04866 A24 2.07516 -0.01189 0.00000 -0.01323 -0.01278 2.06238 A25 0.96506 -0.01699 0.00000 0.00099 0.00065 0.96571 A26 1.75149 -0.00621 0.00000 -0.01882 -0.01872 1.73277 A27 2.31615 0.00947 0.00000 0.01534 0.01521 2.33135 A28 2.22132 -0.01155 0.00000 -0.02183 -0.02200 2.19933 A29 1.95947 0.01739 0.00000 0.02042 0.02054 1.98001 A30 2.03675 -0.00144 0.00000 0.00117 0.00123 2.03798 D1 1.19477 -0.00427 0.00000 -0.05187 -0.05173 1.14304 D2 -1.71390 -0.00723 0.00000 -0.05147 -0.05104 -1.76494 D3 -2.94996 0.00301 0.00000 -0.01976 -0.02000 -2.96997 D4 0.42456 0.00005 0.00000 -0.01936 -0.01931 0.40524 D5 -0.22954 -0.00076 0.00000 -0.00761 -0.00807 -0.23761 D6 -3.13820 -0.00372 0.00000 -0.00721 -0.00738 3.13760 D7 -3.11414 0.00226 0.00000 -0.01301 -0.01403 -3.12817 D8 0.92652 0.00680 0.00000 0.00083 -0.00006 0.92646 D9 -1.55526 0.00642 0.00000 0.00840 0.00758 -1.54768 D10 1.37077 -0.00377 0.00000 0.00966 0.01003 1.38080 D11 -0.87175 0.00076 0.00000 0.02349 0.02399 -0.84776 D12 2.92965 0.00038 0.00000 0.03107 0.03164 2.96129 D13 -0.86844 -0.00784 0.00000 -0.02957 -0.02952 -0.89797 D14 -3.11096 -0.00330 0.00000 -0.01573 -0.01556 -3.12652 D15 0.69044 -0.00368 0.00000 -0.00816 -0.00791 0.68252 D16 -0.92287 0.00003 0.00000 -0.01091 -0.01000 -0.93287 D17 -3.10054 0.00418 0.00000 -0.01068 -0.01025 -3.11078 D18 0.15849 -0.00458 0.00000 0.02070 0.02061 0.17910 D19 1.98371 0.00269 0.00000 -0.01049 -0.00989 1.97382 D20 -0.19396 0.00683 0.00000 -0.01026 -0.01013 -0.20409 D21 3.06507 -0.00192 0.00000 0.02112 0.02072 3.08579 D22 3.13928 0.00792 0.00000 -0.00850 -0.00844 3.13084 D23 -0.83759 -0.00628 0.00000 -0.02353 -0.02319 -0.86078 D24 1.79667 -0.01194 0.00000 -0.02553 -0.02511 1.77156 D25 -1.60187 0.00976 0.00000 0.01770 0.01729 -1.58459 D26 0.70444 -0.00445 0.00000 0.00266 0.00253 0.70698 D27 -2.94448 -0.01011 0.00000 0.00067 0.00061 -2.94387 D28 0.77982 0.01524 0.00000 0.02151 0.02143 0.80124 D29 3.08614 0.00104 0.00000 0.00648 0.00667 3.09281 D30 -0.56279 -0.00462 0.00000 0.00449 0.00475 -0.55804 D31 1.11047 0.00577 0.00000 -0.04959 -0.04972 1.06075 D32 -1.94394 0.00858 0.00000 -0.02609 -0.02606 -1.97000 D33 -0.10785 -0.00306 0.00000 -0.03020 -0.03036 -0.13821 D34 3.12093 -0.00025 0.00000 -0.00669 -0.00671 3.11422 D35 -2.73856 -0.00440 0.00000 -0.05573 -0.05615 -2.79470 D36 0.49023 -0.00159 0.00000 -0.03222 -0.03250 0.45773 D37 -1.19263 0.01617 0.00000 0.03861 0.03859 -1.15404 D38 0.12303 0.00065 0.00000 0.03028 0.03037 0.15340 D39 2.86636 0.01412 0.00000 0.03137 0.03137 2.89773 D40 1.86103 0.01333 0.00000 0.01501 0.01487 1.87590 D41 -3.10649 -0.00220 0.00000 0.00668 0.00665 -3.09984 D42 -0.36316 0.01128 0.00000 0.00777 0.00765 -0.35552 Item Value Threshold Converged? Maximum Force 0.039129 0.000450 NO RMS Force 0.010543 0.000300 NO Maximum Displacement 0.226156 0.001800 NO RMS Displacement 0.068217 0.001200 NO Predicted change in Energy=-1.766217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505619 0.193920 -0.299968 2 6 0 -1.162558 -0.443228 0.927067 3 6 0 -0.504202 0.171379 1.951626 4 6 0 0.324956 -0.212075 -1.842206 5 6 0 1.075884 0.455303 -0.882978 6 6 0 1.620732 -0.151051 0.242071 7 1 0 -2.165353 -0.376776 -0.932572 8 1 0 -1.242529 -1.516513 0.958909 9 1 0 1.153597 1.525732 -0.971421 10 1 0 1.646762 -1.208857 0.441104 11 1 0 2.359752 0.455028 0.740451 12 1 0 -1.487844 1.249840 -0.508505 13 1 0 -0.275916 -0.424809 2.817631 14 1 0 -0.297207 1.222769 2.044216 15 1 0 0.165739 -1.272912 -1.914806 16 1 0 0.293807 0.332248 -2.770626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424522 0.000000 3 C 2.464349 1.364146 0.000000 4 C 2.427825 3.151984 3.902269 0.000000 5 C 2.659394 3.015666 3.257646 1.389030 0.000000 6 C 3.191690 2.881197 2.746249 2.454989 1.389338 7 H 1.077557 2.113828 3.373202 2.656351 3.346704 8 H 2.139993 1.076732 2.092747 3.464797 3.557477 9 H 3.048934 3.584080 3.623088 2.113027 1.076884 10 H 3.529090 2.952055 2.968733 2.820328 2.201936 11 H 4.011451 3.639829 3.122440 3.354927 2.069743 12 H 1.076462 2.243470 2.860572 2.683691 2.710022 13 H 3.407993 2.088230 1.075881 4.703231 4.036888 14 H 2.830899 2.184583 1.075566 4.189289 3.323078 15 H 2.748224 3.244841 4.181398 1.075173 2.209018 16 H 3.059611 4.049110 4.791906 1.076671 2.046950 6 7 8 9 10 6 C 0.000000 7 H 3.970539 0.000000 8 H 3.252170 2.393388 0.000000 9 H 2.121881 3.825764 4.326990 0.000000 10 H 1.076682 4.136612 2.951402 3.117116 0.000000 11 H 1.077898 4.895659 4.112314 2.351961 1.834796 12 H 3.491290 1.812383 3.141050 2.695852 4.095449 13 H 3.210253 4.199559 2.362415 4.495000 3.155836 14 H 2.968771 3.861318 3.094381 3.360161 3.501684 15 H 2.833319 2.683623 3.209486 3.114201 2.783494 16 H 3.327259 3.150972 4.437080 2.323958 3.810604 11 12 13 14 15 11 H 0.000000 12 H 4.122573 0.000000 13 H 3.469227 3.916172 0.000000 14 H 3.057558 2.816866 1.820203 0.000000 15 H 3.853551 3.328108 4.828073 4.702829 0.000000 16 H 4.075643 3.022160 5.668010 4.932041 1.823560 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 -0.512479 -1.418202 -0.277843 2 6 0 -1.399966 -0.508327 0.365395 3 6 0 -1.898477 0.618622 -0.219729 4 6 0 1.744321 -0.698033 0.253711 5 6 0 1.352174 0.475327 -0.377835 6 6 0 0.658773 1.503903 0.247854 7 1 0 -0.345777 -2.337442 0.259128 8 1 0 -1.512880 -0.607821 1.431557 9 1 0 1.511852 0.542901 -1.440669 10 1 0 0.460298 1.583262 1.303105 11 1 0 0.649242 2.421136 -0.318235 12 1 0 -0.282951 -1.465510 -1.328486 13 1 0 -2.538098 1.242433 0.379657 14 1 0 -1.825270 0.890543 -1.257776 15 1 0 1.678900 -0.919307 1.303833 16 1 0 2.538604 -1.189934 -0.281425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7509360 2.8693838 2.0447486 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1112342510 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.002344 0.003678 -0.021023 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723984. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.561222777 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0032 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 0.002301338 -0.028576355 -0.025869271 2 6 0.011398744 0.032425270 -0.012796955 3 6 0.004821982 -0.018110943 -0.012642806 4 6 -0.026913772 0.018921855 0.016958629 5 6 0.029801906 -0.041933334 0.040842745 6 6 0.006400521 0.034948899 -0.020773079 7 1 -0.002931926 0.006339793 -0.000349405 8 1 -0.008110096 0.002850592 0.002203959 9 1 0.006769333 -0.003039516 -0.003711456 10 1 -0.003977514 0.004653344 -0.006601745 11 1 -0.005276683 -0.005170473 0.011994282 12 1 -0.001122403 -0.003303810 0.013097972 13 1 0.004562788 0.003145947 0.000214037 14 1 -0.005677760 -0.002848237 -0.006888803 15 1 0.009401319 0.002613845 0.006710567 16 1 -0.021447778 -0.002916877 -0.002388671 ------------------------------------------------------------------- Cartesian Forces: Max 0.041933334 RMS 0.015889376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037297302 RMS 0.008650818 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14188 -0.00186 0.00562 0.00673 0.00915 Eigenvalues --- 0.01245 0.01630 0.01768 0.01982 0.02047 Eigenvalues --- 0.02127 0.02189 0.02364 0.02671 0.02881 Eigenvalues --- 0.03309 0.04824 0.06407 0.06688 0.06894 Eigenvalues --- 0.07183 0.07265 0.07685 0.08222 0.11896 Eigenvalues --- 0.14131 0.14530 0.22029 0.37447 0.38003 Eigenvalues --- 0.38239 0.38294 0.38512 0.38655 0.38688 Eigenvalues --- 0.38769 0.38826 0.38844 0.39371 0.42158 Eigenvalues --- 0.46968 0.550741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A10 A16 A1 D32 1 0.27274 0.26467 -0.26214 -0.23571 -0.18481 D31 R1 D37 R7 D16 1 -0.18007 -0.17827 -0.17646 0.17080 -0.16886 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03278 -0.17827 -0.03963 -0.14188 2 R2 -0.63338 0.03544 -0.03095 -0.00186 3 R3 0.00193 0.00154 -0.00680 0.00562 4 R4 0.00175 0.00264 0.00462 0.00673 5 R5 -0.03957 0.13174 -0.00572 0.00915 6 R6 0.00002 -0.00068 0.00494 0.01245 7 R7 0.66313 0.17080 -0.00353 0.01630 8 R8 -0.00148 0.00022 0.01087 0.01768 9 R9 -0.00113 -0.00463 -0.00231 0.01982 10 R10 -0.03917 -0.16675 0.00131 0.02047 11 R11 -0.00110 0.00261 0.00232 0.02127 12 R12 -0.00155 -0.00233 -0.00255 0.02189 13 R13 0.04216 0.14803 0.00637 0.02364 14 R14 0.00000 -0.00068 -0.00442 0.02671 15 R15 0.00173 -0.00451 0.00174 0.02881 16 R16 0.00191 0.00089 -0.01192 0.03309 17 A1 0.08860 -0.23571 0.01069 0.04824 18 A2 -0.00114 0.09006 -0.00989 0.06407 19 A3 -0.00960 -0.00549 0.00472 0.06688 20 A4 -0.02828 0.06079 0.02174 0.06894 21 A5 0.00604 0.00201 -0.01247 0.07183 22 A6 -0.01529 -0.01417 -0.00711 0.07265 23 A7 -0.00495 -0.04659 -0.00039 0.07685 24 A8 0.00532 0.06243 0.00416 0.08222 25 A9 0.00189 -0.01624 -0.00216 0.11896 26 A10 -0.07023 0.26467 0.00107 0.14131 27 A11 -0.00348 -0.10906 -0.00305 0.14530 28 A12 -0.00105 0.05318 0.03686 0.22029 29 A13 0.02250 -0.08824 -0.00345 0.37447 30 A14 0.00143 -0.02864 -0.00204 0.38003 31 A15 0.01062 0.03526 0.00563 0.38239 32 A16 -0.07055 -0.26214 0.00782 0.38294 33 A17 -0.00273 0.01792 0.00075 0.38512 34 A18 0.00831 0.04927 -0.00473 0.38655 35 A19 0.00254 -0.01613 -0.00327 0.38688 36 A20 0.01495 0.14201 -0.00227 0.38769 37 A21 0.00955 -0.03553 -0.00747 0.38826 38 A22 -0.01590 0.00412 -0.00829 0.38844 39 A23 0.01059 0.02796 0.00118 0.39371 40 A24 0.00587 -0.03147 0.03086 0.42158 41 A25 0.09541 0.27274 0.00129 0.46968 42 A26 0.00247 -0.01643 -0.00680 0.55074 43 A27 -0.02226 -0.07029 0.000001000.00000 44 A28 -0.00675 0.02038 0.000001000.00000 45 A29 -0.00709 -0.11253 0.000001000.00000 46 A30 -0.01207 0.02536 0.000001000.00000 47 D1 0.08740 -0.13857 0.000001000.00000 48 D2 0.07563 -0.13551 0.000001000.00000 49 D3 0.07596 -0.14752 0.000001000.00000 50 D4 0.06419 -0.14446 0.000001000.00000 51 D5 -0.00322 0.05759 0.000001000.00000 52 D6 -0.01499 0.06065 0.000001000.00000 53 D7 -0.00949 -0.08779 0.000001000.00000 54 D8 0.03213 -0.03633 0.000001000.00000 55 D9 0.08494 0.04460 0.000001000.00000 56 D10 -0.08391 -0.01110 0.000001000.00000 57 D11 -0.04229 0.04036 0.000001000.00000 58 D12 0.01051 0.12128 0.000001000.00000 59 D13 -0.04228 -0.04473 0.000001000.00000 60 D14 -0.00066 0.00672 0.000001000.00000 61 D15 0.05215 0.08765 0.000001000.00000 62 D16 0.06633 -0.16886 0.000001000.00000 63 D17 0.03306 -0.13014 0.000001000.00000 64 D18 -0.01946 0.04328 0.000001000.00000 65 D19 0.07858 -0.16230 0.000001000.00000 66 D20 0.04531 -0.12359 0.000001000.00000 67 D21 -0.00721 0.04983 0.000001000.00000 68 D22 0.00389 -0.14463 0.000001000.00000 69 D23 0.04425 -0.05409 0.000001000.00000 70 D24 0.08608 0.01435 0.000001000.00000 71 D25 -0.08818 0.00461 0.000001000.00000 72 D26 -0.04781 0.09515 0.000001000.00000 73 D27 -0.00598 0.16359 0.000001000.00000 74 D28 -0.03977 -0.08019 0.000001000.00000 75 D29 0.00060 0.01035 0.000001000.00000 76 D30 0.04243 0.07879 0.000001000.00000 77 D31 -0.06856 -0.18007 0.000001000.00000 78 D32 -0.07509 -0.18481 0.000001000.00000 79 D33 0.01654 0.06103 0.000001000.00000 80 D34 0.01001 0.05629 0.000001000.00000 81 D35 -0.04935 -0.14559 0.000001000.00000 82 D36 -0.05588 -0.15032 0.000001000.00000 83 D37 -0.09108 -0.17646 0.000001000.00000 84 D38 0.00848 0.03589 0.000001000.00000 85 D39 -0.06896 -0.15484 0.000001000.00000 86 D40 -0.08424 -0.16817 0.000001000.00000 87 D41 0.01532 0.04417 0.000001000.00000 88 D42 -0.06211 -0.14656 0.000001000.00000 RFO step: Lambda0=1.031823547D-02 Lambda=-4.55722198D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.06331787 RMS(Int)= 0.00700417 Iteration 2 RMS(Cart)= 0.01043365 RMS(Int)= 0.00050363 Iteration 3 RMS(Cart)= 0.00002029 RMS(Int)= 0.00050346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69196 -0.00069 0.00000 -0.03318 -0.03325 2.65870 R2 6.03142 -0.00139 0.00000 -0.03390 -0.03335 5.99807 R3 2.03629 -0.00136 0.00000 -0.00177 -0.00177 2.03452 R4 2.03422 -0.00580 0.00000 -0.00297 -0.00297 2.03125 R5 2.57786 0.00586 0.00000 0.01429 0.01434 2.59220 R6 2.03473 -0.00217 0.00000 -0.00025 -0.00025 2.03448 R7 7.37422 -0.03730 0.00000 -0.26611 -0.26655 7.10767 R8 2.03312 -0.00060 0.00000 -0.00158 -0.00158 2.03154 R9 2.03252 -0.00447 0.00000 -0.00354 -0.00354 2.02898 R10 2.62489 0.02155 0.00000 -0.00771 -0.00765 2.61723 R11 2.03178 -0.00442 0.00000 -0.00242 -0.00242 2.02936 R12 2.03461 0.00121 0.00000 -0.00154 -0.00154 2.03307 R13 2.62547 -0.02916 0.00000 -0.00134 -0.00146 2.62401 R14 2.03502 -0.00223 0.00000 -0.00022 -0.00022 2.03480 R15 2.03463 -0.00589 0.00000 -0.00424 -0.00424 2.03039 R16 2.03693 -0.00098 0.00000 -0.00205 -0.00205 2.03488 A1 1.12572 -0.00270 0.00000 -0.05955 -0.05909 1.06664 A2 2.00011 0.00668 0.00000 0.03013 0.03111 2.03122 A3 2.21633 -0.00934 0.00000 -0.02786 -0.02881 2.18752 A4 2.26813 0.00758 0.00000 0.05009 0.04953 2.31765 A5 1.69385 -0.00367 0.00000 -0.01469 -0.01554 1.67832 A6 1.99972 0.00084 0.00000 0.00340 0.00315 2.00287 A7 2.16718 0.01709 0.00000 0.00204 0.00285 2.17003 A8 2.04140 -0.00960 0.00000 0.00220 0.00166 2.04307 A9 2.05187 -0.00694 0.00000 -0.00745 -0.00787 2.04400 A10 0.83400 -0.01358 0.00000 0.04884 0.04854 0.88254 A11 2.04574 0.01124 0.00000 0.00724 0.00786 2.05360 A12 2.21174 -0.01048 0.00000 -0.01857 -0.01941 2.19233 A13 2.32269 0.00388 0.00000 -0.00382 -0.00442 2.31826 A14 1.71010 -0.00044 0.00000 -0.01901 -0.01811 1.69199 A15 2.01701 0.00002 0.00000 0.00630 0.00580 2.02281 A16 0.92263 0.00266 0.00000 -0.02372 -0.02412 0.89851 A17 1.70231 -0.00330 0.00000 -0.01508 -0.01532 1.68699 A18 2.46950 -0.00330 0.00000 0.00513 0.00538 2.47487 A19 2.21523 -0.00954 0.00000 -0.02415 -0.02467 2.19056 A20 1.94789 0.00481 0.00000 0.03020 0.03050 1.97839 A21 2.02229 0.00411 0.00000 0.00630 0.00623 2.02852 A22 2.16703 0.01683 0.00000 0.01203 0.01103 2.17806 A23 2.04866 -0.00890 0.00000 -0.00565 -0.00523 2.04343 A24 2.06238 -0.00816 0.00000 -0.00890 -0.00860 2.05378 A25 0.96571 -0.01388 0.00000 0.02064 0.02094 0.98666 A26 1.73277 -0.00553 0.00000 -0.02347 -0.02309 1.70968 A27 2.33135 0.00841 0.00000 0.02104 0.02030 2.35165 A28 2.19933 -0.00960 0.00000 -0.02335 -0.02344 2.17588 A29 1.98001 0.01447 0.00000 0.01728 0.01674 1.99674 A30 2.03798 -0.00137 0.00000 -0.00156 -0.00134 2.03664 D1 1.14304 -0.00387 0.00000 -0.08603 -0.08570 1.05733 D2 -1.76494 -0.00549 0.00000 -0.06880 -0.06819 -1.83313 D3 -2.96997 0.00233 0.00000 -0.05096 -0.05103 -3.02100 D4 0.40524 0.00071 0.00000 -0.03373 -0.03352 0.37172 D5 -0.23761 -0.00229 0.00000 -0.03186 -0.03255 -0.27015 D6 3.13760 -0.00392 0.00000 -0.01463 -0.01504 3.12257 D7 -3.12817 0.00169 0.00000 -0.01937 -0.02077 3.13425 D8 0.92646 0.00509 0.00000 -0.00074 -0.00166 0.92480 D9 -1.54768 0.00512 0.00000 0.01238 0.01175 -1.53593 D10 1.38080 -0.00286 0.00000 0.00102 0.00087 1.38167 D11 -0.84776 0.00055 0.00000 0.01964 0.01997 -0.82778 D12 2.96129 0.00058 0.00000 0.03276 0.03339 2.99468 D13 -0.89797 -0.00641 0.00000 -0.03064 -0.03061 -0.92857 D14 -3.12652 -0.00301 0.00000 -0.01202 -0.01151 -3.13803 D15 0.68252 -0.00298 0.00000 0.00110 0.00191 0.68443 D16 -0.93287 0.00167 0.00000 -0.00318 -0.00185 -0.93472 D17 -3.11078 0.00478 0.00000 0.00758 0.00769 -3.10309 D18 0.17910 -0.00207 0.00000 0.04960 0.04929 0.22839 D19 1.97382 0.00300 0.00000 -0.01932 -0.01819 1.95562 D20 -0.20409 0.00611 0.00000 -0.00855 -0.00865 -0.21275 D21 3.08579 -0.00074 0.00000 0.03347 0.03295 3.11873 D22 3.13084 0.00583 0.00000 -0.02997 -0.02953 3.10131 D23 -0.86078 -0.00537 0.00000 -0.03743 -0.03676 -0.89753 D24 1.77156 -0.01069 0.00000 -0.04812 -0.04760 1.72395 D25 -1.58459 0.00804 0.00000 0.03121 0.03087 -1.55372 D26 0.70698 -0.00316 0.00000 0.02374 0.02365 0.73062 D27 -2.94387 -0.00848 0.00000 0.01306 0.01280 -2.93107 D28 0.80124 0.01206 0.00000 0.00934 0.00936 0.81061 D29 3.09281 0.00086 0.00000 0.00187 0.00214 3.09495 D30 -0.55804 -0.00446 0.00000 -0.00881 -0.00871 -0.56675 D31 1.06075 0.00383 0.00000 -0.06574 -0.06576 0.99499 D32 -1.97000 0.00691 0.00000 -0.03803 -0.03817 -2.00817 D33 -0.13821 -0.00414 0.00000 -0.04113 -0.04136 -0.17958 D34 3.11422 -0.00106 0.00000 -0.01342 -0.01377 3.10045 D35 -2.79470 -0.00448 0.00000 -0.07389 -0.07409 -2.86879 D36 0.45773 -0.00141 0.00000 -0.04618 -0.04650 0.41123 D37 -1.15404 0.01465 0.00000 0.04099 0.04043 -1.11361 D38 0.15340 0.00187 0.00000 0.04562 0.04546 0.19886 D39 2.89773 0.01239 0.00000 0.02447 0.02382 2.92155 D40 1.87590 0.01152 0.00000 0.01328 0.01290 1.88880 D41 -3.09984 -0.00125 0.00000 0.01791 0.01793 -3.08191 D42 -0.35552 0.00926 0.00000 -0.00324 -0.00371 -0.35923 Item Value Threshold Converged? Maximum Force 0.037297 0.000450 NO RMS Force 0.008651 0.000300 NO Maximum Displacement 0.261748 0.001800 NO RMS Displacement 0.070034 0.001200 NO Predicted change in Energy=-1.451595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537216 0.175573 -0.320007 2 6 0 -1.148173 -0.446583 0.880412 3 6 0 -0.405141 0.160253 1.860874 4 6 0 0.323969 -0.199666 -1.811403 5 6 0 1.068183 0.455532 -0.844434 6 6 0 1.557490 -0.134289 0.313497 7 1 0 -2.214192 -0.377871 -0.948113 8 1 0 -1.246437 -1.517485 0.931236 9 1 0 1.167336 1.523264 -0.942140 10 1 0 1.565051 -1.191555 0.504663 11 1 0 2.286238 0.457773 0.840669 12 1 0 -1.510938 1.233411 -0.508892 13 1 0 -0.137405 -0.427689 2.720153 14 1 0 -0.202628 1.212343 1.930922 15 1 0 0.168116 -1.260790 -1.865862 16 1 0 0.265747 0.337776 -2.741581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406925 0.000000 3 C 2.457248 1.371733 0.000000 4 C 2.414348 3.077993 3.761219 0.000000 5 C 2.672359 2.949770 3.094603 1.384980 0.000000 6 C 3.174042 2.782001 2.516555 2.457854 1.388565 7 H 1.076623 2.117693 3.384177 2.686874 3.388111 8 H 2.125230 1.076601 2.094472 3.424163 3.521827 9 H 3.085113 3.544514 3.491042 2.106032 1.076768 10 H 3.489008 2.838619 2.747426 2.808610 2.186284 11 H 4.005697 3.551706 2.893589 3.363958 2.079239 12 H 1.074890 2.210010 2.826703 2.667795 2.714691 13 H 3.400877 2.099203 1.075043 4.560686 3.865203 14 H 2.814729 2.179372 1.073691 4.034362 3.144889 15 H 2.713110 3.152392 4.029460 1.073890 2.190708 16 H 3.023410 3.966513 4.654482 1.075855 2.063235 6 7 8 9 10 6 C 0.000000 7 H 3.984542 0.000000 8 H 3.186979 2.401504 0.000000 9 H 2.115733 3.879315 4.310683 0.000000 10 H 1.074436 4.129809 2.862282 3.101880 0.000000 11 H 1.076811 4.914460 4.048412 2.359157 1.831200 12 H 3.458638 1.812102 3.116305 2.728529 4.045919 13 H 2.958165 4.215650 2.370197 4.349822 2.896591 14 H 2.743628 3.855388 3.088830 3.198118 3.307209 15 H 2.819392 2.701333 3.144934 3.098816 2.752383 16 H 3.350365 3.143052 4.383865 2.335858 3.816431 11 12 13 14 15 11 H 0.000000 12 H 4.103837 0.000000 13 H 3.192263 3.882342 0.000000 14 H 2.820015 2.768540 1.821220 0.000000 15 H 3.842553 3.298731 4.671074 4.546362 0.000000 16 H 4.114523 2.990597 5.529828 4.776665 1.825330 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 -0.482891 -1.463725 -0.280881 2 6 0 -1.349452 -0.550171 0.346757 3 6 0 -1.781332 0.621583 -0.220802 4 6 0 1.725622 -0.650688 0.258116 5 6 0 1.308515 0.517821 -0.357335 6 6 0 0.531208 1.497400 0.246264 7 1 0 -0.317279 -2.395727 0.232014 8 1 0 -1.500246 -0.666917 1.406333 9 1 0 1.499873 0.611181 -1.412842 10 1 0 0.314419 1.543925 1.297573 11 1 0 0.480723 2.424296 -0.299482 12 1 0 -0.250809 -1.480031 -1.330291 13 1 0 -2.414705 1.258518 0.369851 14 1 0 -1.682338 0.888519 -1.256059 15 1 0 1.636498 -0.870128 1.305562 16 1 0 2.523838 -1.146953 -0.265369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6938411 3.1050413 2.1406021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8627457718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.003083 0.005321 -0.011284 Ang= -1.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724170. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.575872463 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0029 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 0.001367181 -0.022537269 -0.012888811 2 6 -0.000123467 0.024274257 -0.015185030 3 6 0.014212388 -0.014031918 -0.017432079 4 6 -0.013974220 0.017072431 0.019277607 5 6 0.018717384 -0.031048150 0.021362447 6 6 0.001371080 0.025538709 -0.006650107 7 1 -0.000654319 0.003920960 -0.000736056 8 1 -0.007237529 0.002177273 0.002625917 9 1 0.006435802 -0.002373544 -0.003290012 10 1 -0.000834381 0.002903046 -0.006285320 11 1 -0.003905520 -0.004622013 0.009218443 12 1 -0.000845438 -0.002284838 0.009875628 13 1 0.003963994 0.002787054 0.000150323 14 1 -0.007046499 -0.001420126 -0.003817016 15 1 0.007074025 0.001880963 0.004837668 16 1 -0.018520479 -0.002236833 -0.001063603 ------------------------------------------------------------------- Cartesian Forces: Max 0.031048150 RMS 0.011595351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033151785 RMS 0.006267533 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 --- -0.15743 0.00139 0.00609 0.00670 0.00941 Eigenvalues --- 0.01277 0.01625 0.01834 0.01986 0.02047 Eigenvalues --- 0.02130 0.02197 0.02480 0.02668 0.02905 Eigenvalues --- 0.03437 0.04809 0.06408 0.06707 0.06906 Eigenvalues --- 0.07194 0.07255 0.07684 0.08287 0.11894 Eigenvalues --- 0.14133 0.14507 0.22233 0.37467 0.38001 Eigenvalues --- 0.38241 0.38298 0.38514 0.38660 0.38687 Eigenvalues --- 0.38768 0.38827 0.38849 0.39371 0.42178 Eigenvalues --- 0.47008 0.550811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 D31 1 0.28389 0.27910 -0.25221 -0.23643 -0.18762 R1 D32 R10 D3 D35 1 -0.18577 -0.18506 -0.16486 -0.16290 -0.16176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03589 -0.18577 -0.01276 -0.15743 2 R2 -0.63394 0.02173 -0.02716 0.00139 3 R3 0.00195 0.00102 -0.01177 0.00609 4 R4 0.00179 0.00247 -0.00099 0.00670 5 R5 -0.03774 0.14189 -0.00862 0.00941 6 R6 0.00002 -0.00047 -0.00158 0.01277 7 R7 0.66835 0.05608 -0.00296 0.01625 8 R8 -0.00146 0.00006 0.01036 0.01834 9 R9 -0.00105 -0.00459 -0.00292 0.01986 10 R10 -0.03960 -0.16486 0.00044 0.02047 11 R11 -0.00107 0.00235 0.00175 0.02130 12 R12 -0.00151 -0.00254 -0.00263 0.02197 13 R13 0.03995 0.15832 -0.00925 0.02480 14 R14 0.00001 -0.00049 -0.00295 0.02668 15 R15 0.00182 -0.00447 0.00255 0.02905 16 R16 0.00193 0.00053 -0.01366 0.03437 17 A1 0.08750 -0.23643 0.00966 0.04809 18 A2 -0.00290 0.09991 -0.00864 0.06408 19 A3 -0.00688 -0.02005 -0.00040 0.06707 20 A4 -0.02730 0.06888 0.01891 0.06906 21 A5 0.00571 -0.00514 -0.01031 0.07194 22 A6 -0.01444 -0.01425 0.00050 0.07255 23 A7 -0.00647 -0.04394 -0.00014 0.07684 24 A8 0.00678 0.06051 0.00556 0.08287 25 A9 0.00185 -0.01899 -0.00192 0.11894 26 A10 -0.07122 0.28389 0.00088 0.14133 27 A11 -0.00592 -0.10373 0.00211 0.14507 28 A12 0.00194 0.04162 0.02548 0.22233 29 A13 0.02187 -0.09210 0.00078 0.37467 30 A14 0.00068 -0.02923 -0.00196 0.38001 31 A15 0.01227 0.03266 0.00333 0.38241 32 A16 -0.06861 -0.25221 0.00544 0.38298 33 A17 -0.00192 0.01138 -0.00063 0.38514 34 A18 0.00814 0.04985 -0.00244 0.38660 35 A19 0.00294 -0.02763 -0.00286 0.38687 36 A20 0.01189 0.14315 -0.00160 0.38768 37 A21 0.00950 -0.03318 -0.00485 0.38827 38 A22 -0.01034 0.00172 -0.00608 0.38849 39 A23 0.00668 0.02911 0.00381 0.39371 40 A24 0.00433 -0.03087 0.02113 0.42178 41 A25 0.08954 0.27910 0.00171 0.47008 42 A26 0.00467 -0.01774 -0.00319 0.55081 43 A27 -0.02206 -0.06487 0.000001000.00000 44 A28 -0.00604 0.01347 0.000001000.00000 45 A29 -0.00678 -0.11203 0.000001000.00000 46 A30 -0.01319 0.02318 0.000001000.00000 47 D1 0.08599 -0.16127 0.000001000.00000 48 D2 0.07536 -0.14828 0.000001000.00000 49 D3 0.07358 -0.16290 0.000001000.00000 50 D4 0.06295 -0.14990 0.000001000.00000 51 D5 -0.00324 0.03625 0.000001000.00000 52 D6 -0.01386 0.04925 0.000001000.00000 53 D7 -0.00314 -0.09551 0.000001000.00000 54 D8 0.03607 -0.03657 0.000001000.00000 55 D9 0.08642 0.04140 0.000001000.00000 56 D10 -0.08319 -0.01165 0.000001000.00000 57 D11 -0.04398 0.04728 0.000001000.00000 58 D12 0.00637 0.12525 0.000001000.00000 59 D13 -0.03953 -0.04893 0.000001000.00000 60 D14 -0.00032 0.01000 0.000001000.00000 61 D15 0.05002 0.08797 0.000001000.00000 62 D16 0.06265 -0.15564 0.000001000.00000 63 D17 0.03580 -0.12348 0.000001000.00000 64 D18 -0.01939 0.06619 0.000001000.00000 65 D19 0.07392 -0.15821 0.000001000.00000 66 D20 0.04707 -0.12606 0.000001000.00000 67 D21 -0.00811 0.06361 0.000001000.00000 68 D22 -0.00007 -0.14320 0.000001000.00000 69 D23 0.04252 -0.05746 0.000001000.00000 70 D24 0.08511 -0.00122 0.000001000.00000 71 D25 -0.08895 0.01546 0.000001000.00000 72 D26 -0.04636 0.10121 0.000001000.00000 73 D27 -0.00378 0.15744 0.000001000.00000 74 D28 -0.04196 -0.07200 0.000001000.00000 75 D29 0.00063 0.01374 0.000001000.00000 76 D30 0.04321 0.06998 0.000001000.00000 77 D31 -0.06547 -0.18762 0.000001000.00000 78 D32 -0.07178 -0.18506 0.000001000.00000 79 D33 0.01711 0.04012 0.000001000.00000 80 D34 0.01079 0.04268 0.000001000.00000 81 D35 -0.04618 -0.16176 0.000001000.00000 82 D36 -0.05250 -0.15920 0.000001000.00000 83 D37 -0.08541 -0.15832 0.000001000.00000 84 D38 0.00649 0.05192 0.000001000.00000 85 D39 -0.06675 -0.14878 0.000001000.00000 86 D40 -0.07891 -0.15655 0.000001000.00000 87 D41 0.01300 0.05370 0.000001000.00000 88 D42 -0.06025 -0.14701 0.000001000.00000 RFO step: Lambda0=1.027712046D-03 Lambda=-3.93260668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.04424880 RMS(Int)= 0.00843301 Iteration 2 RMS(Cart)= 0.01316759 RMS(Int)= 0.00027427 Iteration 3 RMS(Cart)= 0.00003199 RMS(Int)= 0.00027346 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65870 -0.00673 0.00000 -0.02915 -0.02930 2.62941 R2 5.99807 -0.00049 0.00000 -0.01147 -0.01096 5.98711 R3 2.03452 -0.00117 0.00000 -0.00232 -0.00232 2.03220 R4 2.03125 -0.00400 0.00000 -0.00273 -0.00273 2.02852 R5 2.59220 0.00811 0.00000 0.01223 0.01197 2.60417 R6 2.03448 -0.00138 0.00000 -0.00029 -0.00029 2.03420 R7 7.10767 -0.03315 0.00000 -0.28138 -0.28152 6.82615 R8 2.03154 -0.00042 0.00000 -0.00138 -0.00138 2.03016 R9 2.02898 -0.00297 0.00000 -0.00222 -0.00222 2.02677 R10 2.61723 0.01192 0.00000 -0.00028 -0.00053 2.61670 R11 2.02936 -0.00313 0.00000 -0.00237 -0.00237 2.02699 R12 2.03307 0.00080 0.00000 -0.00142 -0.00142 2.03165 R13 2.62401 -0.01509 0.00000 -0.00171 -0.00188 2.62213 R14 2.03480 -0.00146 0.00000 -0.00007 -0.00007 2.03473 R15 2.03039 -0.00398 0.00000 -0.00268 -0.00268 2.02771 R16 2.03488 -0.00067 0.00000 -0.00201 -0.00201 2.03287 A1 1.06664 -0.00461 0.00000 -0.03210 -0.03188 1.03476 A2 2.03122 0.00635 0.00000 0.02874 0.02879 2.06001 A3 2.18752 -0.00756 0.00000 -0.02931 -0.02954 2.15799 A4 2.31765 0.00633 0.00000 0.02890 0.02877 2.34642 A5 1.67832 -0.00308 0.00000 -0.01307 -0.01357 1.66475 A6 2.00287 0.00056 0.00000 0.00235 0.00245 2.00532 A7 2.17003 0.00977 0.00000 -0.00460 -0.00478 2.16524 A8 2.04307 -0.00555 0.00000 0.00273 0.00268 2.04574 A9 2.04400 -0.00399 0.00000 -0.00260 -0.00259 2.04141 A10 0.88254 -0.00665 0.00000 0.02653 0.02587 0.90841 A11 2.05360 0.00720 0.00000 0.01464 0.01476 2.06837 A12 2.19233 -0.00733 0.00000 -0.02450 -0.02502 2.16731 A13 2.31826 0.00252 0.00000 0.00986 0.00967 2.32793 A14 1.69199 -0.00083 0.00000 -0.01356 -0.01284 1.67915 A15 2.02281 0.00041 0.00000 0.00335 0.00304 2.02585 A16 0.89851 -0.00078 0.00000 -0.00028 -0.00077 0.89773 A17 1.68699 -0.00248 0.00000 -0.00894 -0.00890 1.67809 A18 2.47487 -0.00208 0.00000 -0.01216 -0.01228 2.46259 A19 2.19056 -0.00790 0.00000 -0.02537 -0.02556 2.16499 A20 1.97839 0.00578 0.00000 0.02426 0.02509 2.00348 A21 2.02852 0.00268 0.00000 0.00735 0.00694 2.03546 A22 2.17806 0.01053 0.00000 0.00544 0.00491 2.18297 A23 2.04343 -0.00552 0.00000 -0.00293 -0.00278 2.04065 A24 2.05378 -0.00526 0.00000 -0.00540 -0.00529 2.04849 A25 0.98666 -0.00798 0.00000 -0.01115 -0.01117 0.97549 A26 1.70968 -0.00406 0.00000 -0.01097 -0.01107 1.69861 A27 2.35165 0.00598 0.00000 0.02611 0.02596 2.37761 A28 2.17588 -0.00718 0.00000 -0.02396 -0.02401 2.15187 A29 1.99674 0.00997 0.00000 0.02384 0.02375 2.02050 A30 2.03664 -0.00101 0.00000 -0.00497 -0.00494 2.03169 D1 1.05733 -0.00526 0.00000 -0.06397 -0.06373 0.99360 D2 -1.83313 -0.00560 0.00000 -0.04253 -0.04218 -1.87531 D3 -3.02100 -0.00090 0.00000 -0.04635 -0.04634 -3.06733 D4 0.37172 -0.00125 0.00000 -0.02492 -0.02478 0.34694 D5 -0.27015 -0.00247 0.00000 -0.03919 -0.03960 -0.30975 D6 3.12257 -0.00281 0.00000 -0.01775 -0.01804 3.10452 D7 3.13425 0.00034 0.00000 0.00147 0.00122 3.13547 D8 0.92480 0.00380 0.00000 0.01975 0.01945 0.94425 D9 -1.53593 0.00428 0.00000 0.01121 0.01102 -1.52491 D10 1.38167 -0.00231 0.00000 -0.00102 -0.00105 1.38063 D11 -0.82778 0.00115 0.00000 0.01726 0.01719 -0.81060 D12 2.99468 0.00163 0.00000 0.00872 0.00875 3.00343 D13 -0.92857 -0.00537 0.00000 -0.01593 -0.01570 -0.94427 D14 -3.13803 -0.00190 0.00000 0.00235 0.00254 -3.13549 D15 0.68443 -0.00142 0.00000 -0.00619 -0.00590 0.67854 D16 -0.93472 0.00117 0.00000 0.02089 0.02156 -0.91316 D17 -3.10309 0.00298 0.00000 0.01547 0.01553 -3.08756 D18 0.22839 0.00102 0.00000 0.05719 0.05688 0.28527 D19 1.95562 0.00130 0.00000 0.00014 0.00075 1.95637 D20 -0.21275 0.00312 0.00000 -0.00528 -0.00528 -0.21803 D21 3.11873 0.00116 0.00000 0.03644 0.03606 -3.12839 D22 3.10131 0.00345 0.00000 0.00303 0.00297 3.10428 D23 -0.89753 -0.00472 0.00000 -0.02346 -0.02352 -0.92105 D24 1.72395 -0.00879 0.00000 -0.05636 -0.05605 1.66791 D25 -1.55372 0.00692 0.00000 0.04174 0.04152 -1.51219 D26 0.73062 -0.00125 0.00000 0.01525 0.01503 0.74565 D27 -2.93107 -0.00532 0.00000 -0.01766 -0.01750 -2.94857 D28 0.81061 0.00925 0.00000 0.03904 0.03903 0.84964 D29 3.09495 0.00108 0.00000 0.01255 0.01254 3.10749 D30 -0.56675 -0.00299 0.00000 -0.02035 -0.01999 -0.58673 D31 0.99499 0.00052 0.00000 -0.02835 -0.02870 0.96629 D32 -2.00817 0.00330 0.00000 -0.00278 -0.00301 -2.01118 D33 -0.17958 -0.00360 0.00000 -0.04239 -0.04229 -0.22186 D34 3.10045 -0.00082 0.00000 -0.01682 -0.01659 3.08386 D35 -2.86879 -0.00612 0.00000 -0.06143 -0.06184 -2.93063 D36 0.41123 -0.00334 0.00000 -0.03587 -0.03614 0.37509 D37 -1.11361 0.01018 0.00000 0.05221 0.05212 -1.06149 D38 0.19886 0.00325 0.00000 0.04668 0.04681 0.24567 D39 2.92155 0.00823 0.00000 0.03298 0.03293 2.95448 D40 1.88880 0.00737 0.00000 0.02669 0.02651 1.91530 D41 -3.08191 0.00044 0.00000 0.02115 0.02119 -3.06072 D42 -0.35923 0.00542 0.00000 0.00746 0.00731 -0.35191 Item Value Threshold Converged? Maximum Force 0.033152 0.000450 NO RMS Force 0.006268 0.000300 NO Maximum Displacement 0.189560 0.001800 NO RMS Displacement 0.055913 0.001200 NO Predicted change in Energy=-1.532468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536718 0.156464 -0.352373 2 6 0 -1.137032 -0.450387 0.834236 3 6 0 -0.342879 0.157234 1.782492 4 6 0 0.291290 -0.186193 -1.757028 5 6 0 1.059850 0.455757 -0.800678 6 6 0 1.536257 -0.129436 0.363768 7 1 0 -2.214023 -0.381074 -0.991737 8 1 0 -1.247496 -1.518997 0.902154 9 1 0 1.171800 1.521989 -0.900506 10 1 0 1.539535 -1.189225 0.531690 11 1 0 2.262715 0.444091 0.912005 12 1 0 -1.503100 1.216362 -0.519011 13 1 0 -0.046162 -0.412008 2.643930 14 1 0 -0.162975 1.213460 1.830611 15 1 0 0.146405 -1.248240 -1.797168 16 1 0 0.182535 0.350199 -2.682393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391423 0.000000 3 C 2.445997 1.378068 0.000000 4 C 2.330683 2.970615 3.612245 0.000000 5 C 2.651927 2.884499 2.954578 1.384698 0.000000 6 C 3.168245 2.733281 2.371942 2.459866 1.387570 7 H 1.075396 2.121059 3.389292 2.626831 3.384528 8 H 2.112974 1.076450 2.098351 3.348952 3.481829 9 H 3.082399 3.497185 3.369761 2.103999 1.076730 10 H 3.472144 2.793104 2.630768 2.793281 2.170546 11 H 4.014608 3.516308 2.762093 3.377501 2.092918 12 H 1.073444 2.177920 2.786536 2.592235 2.688228 13 H 3.394517 2.113401 1.074315 4.419649 3.720431 14 H 2.787441 2.170239 1.072518 3.877698 2.998850 15 H 2.625553 3.034480 3.876690 1.072636 2.175082 16 H 2.902130 3.840427 4.499832 1.075102 2.078864 6 7 8 9 10 6 C 0.000000 7 H 3.995662 0.000000 8 H 3.157534 2.411611 0.000000 9 H 2.111497 3.885070 4.283710 0.000000 10 H 1.073015 4.130755 2.830819 3.088219 0.000000 11 H 1.075750 4.934199 4.021864 2.374270 1.826294 12 H 3.439210 1.811266 3.093095 2.719198 4.018514 13 H 2.789810 4.233043 2.387972 4.217441 2.753191 14 H 2.615796 3.836012 3.082944 3.055457 3.218484 15 H 2.802331 2.640514 3.050018 3.087006 2.714383 16 H 3.367746 3.022676 4.288107 2.350927 3.813346 11 12 13 14 15 11 H 0.000000 12 H 4.101899 0.000000 13 H 3.010546 3.844275 0.000000 14 H 2.705502 2.704934 1.821340 0.000000 15 H 3.831758 3.229368 4.523242 4.395051 0.000000 16 H 4.153994 2.876078 5.385442 4.607798 1.827549 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 -0.434920 -1.485961 -0.274362 2 6 0 -1.302234 -0.583533 0.333460 3 6 0 -1.689385 0.613367 -0.229225 4 6 0 1.667017 -0.630366 0.256581 5 6 0 1.262346 0.550541 -0.342660 6 6 0 0.453721 1.509452 0.250607 7 1 0 -0.252556 -2.423179 0.220454 8 1 0 -1.484430 -0.709198 1.386910 9 1 0 1.472746 0.661382 -1.392800 10 1 0 0.242051 1.532595 1.302283 11 1 0 0.376954 2.445697 -0.273597 12 1 0 -0.206023 -1.476587 -1.323076 13 1 0 -2.324020 1.266430 0.340776 14 1 0 -1.573909 0.856322 -1.267461 15 1 0 1.561660 -0.839431 1.303357 16 1 0 2.448259 -1.155033 -0.263256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319864 3.3643852 2.2392769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7310305186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.001627 0.004752 -0.008185 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724253. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590802848 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 0.001788779 -0.014198125 -0.012563213 2 6 -0.003472728 0.014659384 -0.006182660 3 6 0.016273361 -0.011777415 -0.020831203 4 6 -0.008392046 0.015223527 0.022712191 5 6 0.018009967 -0.022724079 0.008415175 6 6 -0.004651650 0.018938632 -0.001634370 7 1 -0.000927976 0.002410702 0.000023611 8 1 -0.006129373 0.001544087 0.002774134 9 1 0.005566118 -0.001737114 -0.002998334 10 1 0.001008273 0.001377762 -0.005296373 11 1 -0.003023029 -0.003325340 0.006820050 12 1 -0.002241478 -0.001027853 0.007338350 13 1 0.002228422 0.002248426 0.000322546 14 1 -0.006998838 -0.000416592 -0.001147369 15 1 0.006178291 0.000841397 0.002240028 16 1 -0.015216094 -0.002037399 0.000007437 ------------------------------------------------------------------- Cartesian Forces: Max 0.022724079 RMS 0.009323953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026959229 RMS 0.004555662 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 --- -0.15831 0.00482 0.00655 0.00673 0.00973 Eigenvalues --- 0.01396 0.01624 0.01792 0.01996 0.02083 Eigenvalues --- 0.02127 0.02192 0.02586 0.02688 0.02906 Eigenvalues --- 0.03450 0.04821 0.06415 0.06711 0.07046 Eigenvalues --- 0.07191 0.07317 0.07700 0.08319 0.11886 Eigenvalues --- 0.14133 0.14476 0.22416 0.37484 0.38002 Eigenvalues --- 0.38241 0.38302 0.38518 0.38660 0.38691 Eigenvalues --- 0.38768 0.38829 0.38850 0.39413 0.42184 Eigenvalues --- 0.47033 0.552691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 R1 1 0.28980 0.27913 -0.24786 -0.23746 -0.18584 D31 D32 D3 D1 D35 1 -0.18560 -0.18086 -0.17100 -0.17049 -0.16856 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03641 -0.18584 -0.00215 -0.15831 2 R2 -0.63677 0.01770 -0.01789 0.00482 3 R3 0.00194 0.00084 -0.01522 0.00655 4 R4 0.00176 0.00244 -0.00815 0.00673 5 R5 -0.03659 0.14408 -0.00670 0.00973 6 R6 0.00002 -0.00041 0.00612 0.01396 7 R7 0.66979 0.01257 -0.00315 0.01624 8 R8 -0.00148 -0.00005 0.00792 0.01792 9 R9 -0.00108 -0.00459 -0.00258 0.01996 10 R10 -0.03877 -0.16278 0.00317 0.02083 11 R11 -0.00109 0.00228 0.00113 0.02127 12 R12 -0.00152 -0.00271 -0.00168 0.02192 13 R13 0.03872 0.16053 -0.00940 0.02586 14 R14 0.00001 -0.00040 0.00330 0.02688 15 R15 0.00178 -0.00446 0.00273 0.02906 16 R16 0.00192 0.00035 -0.01231 0.03450 17 A1 0.08419 -0.23746 0.00484 0.04821 18 A2 -0.00264 0.10494 -0.00520 0.06415 19 A3 -0.00561 -0.02643 0.00161 0.06711 20 A4 -0.02630 0.07329 0.01140 0.07046 21 A5 0.00642 -0.01034 -0.00676 0.07191 22 A6 -0.01462 -0.01419 0.00771 0.07317 23 A7 -0.00458 -0.03858 -0.00167 0.07700 24 A8 0.00653 0.05774 0.00505 0.08319 25 A9 -0.00004 -0.02272 -0.00133 0.11886 26 A10 -0.07138 0.28980 0.00048 0.14133 27 A11 -0.00666 -0.10270 -0.00146 0.14476 28 A12 0.00408 0.03461 0.01497 0.22416 29 A13 0.02123 -0.09481 -0.00044 0.37484 30 A14 -0.00111 -0.02454 -0.00092 0.38002 31 A15 0.01329 0.03055 0.00227 0.38241 32 A16 -0.06856 -0.24786 0.00302 0.38302 33 A17 -0.00267 0.00624 0.00006 0.38518 34 A18 0.01010 0.05219 -0.00154 0.38660 35 A19 0.00414 -0.02950 -0.00127 0.38691 36 A20 0.00843 0.13857 -0.00077 0.38768 37 A21 0.01030 -0.03062 -0.00249 0.38829 38 A22 -0.00694 -0.00189 -0.00380 0.38850 39 A23 0.00394 0.03092 0.00128 0.39413 40 A24 0.00370 -0.02934 0.01248 0.42184 41 A25 0.08483 0.27913 0.00091 0.47033 42 A26 0.00594 -0.01535 -0.00510 0.55269 43 A27 -0.02126 -0.06343 0.000001000.00000 44 A28 -0.00567 0.01162 0.000001000.00000 45 A29 -0.00674 -0.11442 0.000001000.00000 46 A30 -0.01328 0.02300 0.000001000.00000 47 D1 0.08205 -0.17049 0.000001000.00000 48 D2 0.07367 -0.15260 0.000001000.00000 49 D3 0.07006 -0.17100 0.000001000.00000 50 D4 0.06168 -0.15311 0.000001000.00000 51 D5 -0.00349 0.02583 0.000001000.00000 52 D6 -0.01187 0.04372 0.000001000.00000 53 D7 -0.00185 -0.10148 0.000001000.00000 54 D8 0.03729 -0.03638 0.000001000.00000 55 D9 0.08648 0.03985 0.000001000.00000 56 D10 -0.08374 -0.01346 0.000001000.00000 57 D11 -0.04460 0.05164 0.000001000.00000 58 D12 0.00458 0.12787 0.000001000.00000 59 D13 -0.03972 -0.05077 0.000001000.00000 60 D14 -0.00059 0.01433 0.000001000.00000 61 D15 0.04860 0.09056 0.000001000.00000 62 D16 0.06197 -0.14843 0.000001000.00000 63 D17 0.03982 -0.12182 0.000001000.00000 64 D18 -0.01812 0.07280 0.000001000.00000 65 D19 0.07127 -0.15477 0.000001000.00000 66 D20 0.04912 -0.12817 0.000001000.00000 67 D21 -0.00882 0.06646 0.000001000.00000 68 D22 -0.00152 -0.13798 0.000001000.00000 69 D23 0.04199 -0.05695 0.000001000.00000 70 D24 0.08569 -0.00910 0.000001000.00000 71 D25 -0.08889 0.02288 0.000001000.00000 72 D26 -0.04538 0.10391 0.000001000.00000 73 D27 -0.00169 0.15176 0.000001000.00000 74 D28 -0.04345 -0.06407 0.000001000.00000 75 D29 0.00007 0.01696 0.000001000.00000 76 D30 0.04376 0.06481 0.000001000.00000 77 D31 -0.06473 -0.18560 0.000001000.00000 78 D32 -0.07027 -0.18086 0.000001000.00000 79 D33 0.01630 0.03076 0.000001000.00000 80 D34 0.01076 0.03551 0.000001000.00000 81 D35 -0.04551 -0.16856 0.000001000.00000 82 D36 -0.05105 -0.16382 0.000001000.00000 83 D37 -0.08128 -0.15178 0.000001000.00000 84 D38 0.00572 0.05613 0.000001000.00000 85 D39 -0.06413 -0.14744 0.000001000.00000 86 D40 -0.07570 -0.15140 0.000001000.00000 87 D41 0.01130 0.05650 0.000001000.00000 88 D42 -0.05855 -0.14707 0.000001000.00000 RFO step: Lambda0=2.910984976D-05 Lambda=-3.00477463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.04063006 RMS(Int)= 0.00835908 Iteration 2 RMS(Cart)= 0.01288084 RMS(Int)= 0.00039647 Iteration 3 RMS(Cart)= 0.00002881 RMS(Int)= 0.00039598 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62941 -0.00191 0.00000 -0.00760 -0.00761 2.62180 R2 5.98711 0.00146 0.00000 -0.00064 -0.00018 5.98693 R3 2.03220 -0.00063 0.00000 -0.00119 -0.00119 2.03102 R4 2.02852 -0.00222 0.00000 -0.00102 -0.00102 2.02750 R5 2.60417 0.00588 0.00000 0.00408 0.00398 2.60815 R6 2.03420 -0.00073 0.00000 -0.00025 -0.00025 2.03394 R7 6.82615 -0.02696 0.00000 -0.28044 -0.28077 6.54539 R8 2.03016 -0.00032 0.00000 -0.00073 -0.00073 2.02943 R9 2.02677 -0.00164 0.00000 -0.00069 -0.00069 2.02607 R10 2.61670 0.00462 0.00000 0.00125 0.00115 2.61785 R11 2.02699 -0.00175 0.00000 -0.00121 -0.00121 2.02578 R12 2.03165 0.00052 0.00000 -0.00050 -0.00050 2.03115 R13 2.62213 -0.01079 0.00000 -0.00877 -0.00880 2.61333 R14 2.03473 -0.00086 0.00000 -0.00037 -0.00037 2.03435 R15 2.02771 -0.00219 0.00000 -0.00082 -0.00082 2.02689 R16 2.03287 -0.00034 0.00000 -0.00088 -0.00088 2.03199 A1 1.03476 -0.00408 0.00000 -0.01305 -0.01256 1.02220 A2 2.06001 0.00485 0.00000 0.01919 0.01873 2.07874 A3 2.15799 -0.00546 0.00000 -0.02984 -0.02981 2.12818 A4 2.34642 0.00535 0.00000 0.03928 0.03881 2.38523 A5 1.66475 -0.00187 0.00000 -0.00382 -0.00419 1.66056 A6 2.00532 -0.00007 0.00000 -0.00368 -0.00415 2.00116 A7 2.16524 0.00447 0.00000 -0.01293 -0.01263 2.15261 A8 2.04574 -0.00247 0.00000 0.00388 0.00352 2.04926 A9 2.04141 -0.00195 0.00000 0.00358 0.00337 2.04478 A10 0.90841 -0.00177 0.00000 0.02240 0.02191 0.93032 A11 2.06837 0.00400 0.00000 0.01439 0.01395 2.08232 A12 2.16731 -0.00479 0.00000 -0.02539 -0.02609 2.14122 A13 2.32793 0.00168 0.00000 0.02252 0.02252 2.35045 A14 1.67915 -0.00086 0.00000 -0.00592 -0.00546 1.67369 A15 2.02585 0.00044 0.00000 -0.00132 -0.00190 2.02395 A16 0.89773 -0.00026 0.00000 0.03355 0.03368 0.93142 A17 1.67809 -0.00215 0.00000 -0.01186 -0.01133 1.66676 A18 2.46259 -0.00111 0.00000 -0.01392 -0.01529 2.44730 A19 2.16499 -0.00572 0.00000 -0.02486 -0.02554 2.13945 A20 2.00348 0.00455 0.00000 0.01876 0.02025 2.02373 A21 2.03546 0.00162 0.00000 0.00263 0.00198 2.03744 A22 2.18297 0.00481 0.00000 -0.01168 -0.01267 2.17030 A23 2.04065 -0.00263 0.00000 0.00187 0.00177 2.04242 A24 2.04849 -0.00259 0.00000 0.00248 0.00232 2.05081 A25 0.97549 -0.00306 0.00000 -0.00073 -0.00061 0.97488 A26 1.69861 -0.00327 0.00000 -0.01911 -0.01916 1.67944 A27 2.37761 0.00391 0.00000 0.03278 0.03248 2.41008 A28 2.15187 -0.00491 0.00000 -0.02472 -0.02486 2.12701 A29 2.02050 0.00576 0.00000 0.02381 0.02341 2.04391 A30 2.03169 -0.00036 0.00000 -0.00687 -0.00667 2.02502 D1 0.99360 -0.00495 0.00000 -0.06038 -0.06022 0.93338 D2 -1.87531 -0.00479 0.00000 -0.03742 -0.03720 -1.91250 D3 -3.06733 -0.00117 0.00000 -0.02328 -0.02317 -3.09050 D4 0.34694 -0.00100 0.00000 -0.00032 -0.00015 0.34679 D5 -0.30975 -0.00314 0.00000 -0.06757 -0.06758 -0.37734 D6 3.10452 -0.00298 0.00000 -0.04462 -0.04456 3.05996 D7 3.13547 -0.00018 0.00000 0.00333 0.00302 3.13849 D8 0.94425 0.00254 0.00000 0.01986 0.01969 0.96393 D9 -1.52491 0.00337 0.00000 0.01964 0.01977 -1.50514 D10 1.38063 -0.00140 0.00000 0.00340 0.00317 1.38380 D11 -0.81060 0.00132 0.00000 0.01993 0.01984 -0.79076 D12 3.00343 0.00215 0.00000 0.01971 0.01992 3.02335 D13 -0.94427 -0.00421 0.00000 -0.02595 -0.02624 -0.97051 D14 -3.13549 -0.00150 0.00000 -0.00942 -0.00958 3.13811 D15 0.67854 -0.00067 0.00000 -0.00964 -0.00949 0.66904 D16 -0.91316 0.00084 0.00000 0.03616 0.03703 -0.87613 D17 -3.08756 0.00121 0.00000 0.01298 0.01311 -3.07444 D18 0.28527 0.00289 0.00000 0.07762 0.07739 0.36266 D19 1.95637 0.00060 0.00000 0.01331 0.01409 1.97046 D20 -0.21803 0.00097 0.00000 -0.00987 -0.00982 -0.22785 D21 -3.12839 0.00265 0.00000 0.05476 0.05445 -3.07394 D22 3.10428 0.00201 0.00000 0.01952 0.01938 3.12367 D23 -0.92105 -0.00372 0.00000 -0.02084 -0.02093 -0.94199 D24 1.66791 -0.00720 0.00000 -0.07457 -0.07420 1.59371 D25 -1.51219 0.00546 0.00000 0.04568 0.04547 -1.46673 D26 0.74565 -0.00026 0.00000 0.00532 0.00515 0.75081 D27 -2.94857 -0.00374 0.00000 -0.04841 -0.04812 -2.99669 D28 0.84964 0.00686 0.00000 0.05975 0.05963 0.90927 D29 3.10749 0.00114 0.00000 0.01939 0.01931 3.12680 D30 -0.58673 -0.00234 0.00000 -0.03435 -0.03396 -0.62069 D31 0.96629 -0.00215 0.00000 -0.05017 -0.05084 0.91545 D32 -2.01118 0.00116 0.00000 0.00337 0.00267 -2.00850 D33 -0.22186 -0.00479 0.00000 -0.09386 -0.09347 -0.31533 D34 3.08386 -0.00148 0.00000 -0.04033 -0.03996 3.04390 D35 -2.93063 -0.00659 0.00000 -0.08655 -0.08644 -3.01707 D36 0.37509 -0.00329 0.00000 -0.03301 -0.03293 0.34217 D37 -1.06149 0.00781 0.00000 0.09194 0.09181 -0.96968 D38 0.24567 0.00463 0.00000 0.08466 0.08482 0.33049 D39 2.95448 0.00604 0.00000 0.06375 0.06346 3.01794 D40 1.91530 0.00449 0.00000 0.03812 0.03801 1.95331 D41 -3.06072 0.00131 0.00000 0.03085 0.03102 -3.02970 D42 -0.35191 0.00272 0.00000 0.00994 0.00966 -0.34225 Item Value Threshold Converged? Maximum Force 0.026959 0.000450 NO RMS Force 0.004556 0.000300 NO Maximum Displacement 0.196468 0.001800 NO RMS Displacement 0.051058 0.001200 NO Predicted change in Energy=-1.396538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524743 0.136425 -0.391722 2 6 0 -1.131529 -0.461340 0.796945 3 6 0 -0.300266 0.149037 1.714179 4 6 0 0.253230 -0.169170 -1.690140 5 6 0 1.079127 0.461066 -0.773747 6 6 0 1.533136 -0.119929 0.396198 7 1 0 -2.212343 -0.381770 -1.034999 8 1 0 -1.257882 -1.526880 0.881303 9 1 0 1.213654 1.523236 -0.886105 10 1 0 1.527491 -1.182823 0.539935 11 1 0 2.261552 0.429280 0.965421 12 1 0 -1.500297 1.200470 -0.527127 13 1 0 0.013193 -0.396774 2.584329 14 1 0 -0.158445 1.211163 1.750005 15 1 0 0.125554 -1.233223 -1.715945 16 1 0 0.078568 0.361229 -2.608536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387397 0.000000 3 C 2.436047 1.380173 0.000000 4 C 2.222716 2.861558 3.463669 0.000000 5 C 2.651693 2.864422 2.861794 1.385309 0.000000 6 C 3.168147 2.716174 2.273935 2.448140 1.382914 7 H 1.074767 2.128499 3.390542 2.559972 3.407697 8 H 2.111491 1.076317 2.102239 3.277066 3.486078 9 H 3.109096 3.503011 3.307847 2.105499 1.076534 10 H 3.453192 2.767125 2.548215 2.761244 2.151549 11 H 4.032820 3.512064 2.683671 3.382825 2.103293 12 H 1.072904 2.156564 2.751189 2.510652 2.694619 13 H 3.392113 2.123511 1.073930 4.287250 3.626125 14 H 2.758411 2.156962 1.072152 3.729530 2.909219 15 H 2.520512 2.913877 3.722596 1.071996 2.160475 16 H 2.745069 3.706516 4.344469 1.074840 2.092256 6 7 8 9 10 6 C 0.000000 7 H 4.018146 0.000000 8 H 3.163008 2.427857 0.000000 9 H 2.108640 3.922840 4.305279 0.000000 10 H 1.072584 4.136238 2.827226 3.074873 0.000000 11 H 1.075284 4.967416 4.027413 2.392275 1.821746 12 H 3.434778 1.807879 3.079104 2.756551 3.998276 13 H 2.678579 4.248855 2.406879 4.143845 2.662803 14 H 2.542842 3.809486 3.075758 2.988163 3.168252 15 H 2.771616 2.579617 2.957335 3.077444 2.656494 16 H 3.372789 2.876863 4.186888 2.367583 3.794252 11 12 13 14 15 11 H 0.000000 12 H 4.119945 0.000000 13 H 2.891081 3.810905 0.000000 14 H 2.661447 2.643106 1.819621 0.000000 15 H 3.810003 3.159041 4.382308 4.250704 0.000000 16 H 4.188462 2.743976 5.248303 4.446958 1.827896 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 -0.435668 -1.486366 -0.268850 2 6 0 -1.293162 -0.567865 0.319308 3 6 0 -1.592327 0.657392 -0.241158 4 6 0 1.565713 -0.675062 0.257198 5 6 0 1.266130 0.546457 -0.323510 6 6 0 0.457476 1.507870 0.254601 7 1 0 -0.287562 -2.440271 0.203649 8 1 0 -1.518867 -0.698703 1.363529 9 1 0 1.519624 0.669365 -1.362530 10 1 0 0.244020 1.510844 1.305726 11 1 0 0.396131 2.459648 -0.241980 12 1 0 -0.219463 -1.468930 -1.319600 13 1 0 -2.215749 1.344657 0.299526 14 1 0 -1.461180 0.864083 -1.284991 15 1 0 1.433209 -0.864611 1.303949 16 1 0 2.300865 -1.270645 -0.252814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815449 3.5987661 2.3199972 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1343488537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.001741 0.007051 0.011582 Ang= -1.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724390. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604365127 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.004786021 -0.006990085 -0.014423383 2 6 -0.001911850 0.008043134 0.001680945 3 6 0.010705699 -0.009034784 -0.018972731 4 6 -0.010604885 0.011462403 0.021046028 5 6 0.015778823 -0.013937108 0.004788583 6 6 -0.003859938 0.012295040 -0.002180185 7 1 -0.001219874 0.001026177 0.000741751 8 1 -0.004733538 0.001063768 0.002335248 9 1 0.004377676 -0.001246598 -0.002447631 10 1 0.001770843 0.000686300 -0.003522592 11 1 -0.002815189 -0.002093618 0.005226625 12 1 -0.003064378 -0.000121058 0.005417173 13 1 0.000960465 0.001467300 0.000394224 14 1 -0.005230466 -0.000130471 0.000138612 15 1 0.005856336 0.000075313 -0.000537969 16 1 -0.010795745 -0.002565712 0.000315303 ------------------------------------------------------------------- Cartesian Forces: Max 0.021046028 RMS 0.007320860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020346444 RMS 0.003364214 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 --- -0.15565 0.00553 0.00668 0.00937 0.01029 Eigenvalues --- 0.01496 0.01624 0.01768 0.01990 0.02099 Eigenvalues --- 0.02123 0.02195 0.02656 0.02730 0.02923 Eigenvalues --- 0.03417 0.04793 0.06419 0.06711 0.07071 Eigenvalues --- 0.07192 0.07313 0.07715 0.08307 0.11857 Eigenvalues --- 0.14116 0.14376 0.22287 0.37521 0.38001 Eigenvalues --- 0.38241 0.38304 0.38521 0.38660 0.38691 Eigenvalues --- 0.38767 0.38829 0.38844 0.39473 0.42117 Eigenvalues --- 0.47103 0.552791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 R1 1 0.28407 0.27861 -0.25637 -0.23740 -0.18092 D32 D37 D3 D31 D39 1 -0.17508 -0.17092 -0.16799 -0.16717 -0.16238 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03550 -0.18092 -0.00939 -0.15565 2 R2 -0.64219 0.01686 -0.00409 0.00553 3 R3 0.00188 0.00100 0.00107 0.00668 4 R4 0.00166 0.00246 -0.00770 0.00937 5 R5 -0.03569 0.14377 -0.01466 0.01029 6 R6 0.00002 -0.00041 -0.00924 0.01496 7 R7 0.66832 0.06794 -0.00392 0.01624 8 R8 -0.00154 -0.00003 0.00658 0.01768 9 R9 -0.00118 -0.00470 -0.00127 0.01990 10 R10 -0.03656 -0.16022 0.00349 0.02099 11 R11 -0.00118 0.00236 0.00018 0.02123 12 R12 -0.00157 -0.00266 0.00016 0.02195 13 R13 0.03745 0.16100 -0.00409 0.02656 14 R14 0.00001 -0.00041 -0.00768 0.02730 15 R15 0.00167 -0.00467 -0.00478 0.02923 16 R16 0.00186 0.00039 -0.00957 0.03417 17 A1 0.08044 -0.23740 0.00286 0.04793 18 A2 -0.00290 0.10838 -0.00348 0.06419 19 A3 -0.00669 -0.02005 0.00124 0.06711 20 A4 -0.02459 0.06785 0.00707 0.07071 21 A5 0.00725 -0.01568 -0.00439 0.07192 22 A6 -0.01485 -0.01201 -0.00557 0.07313 23 A7 -0.00187 -0.02967 -0.00026 0.07715 24 A8 0.00616 0.05428 0.00268 0.08307 25 A9 -0.00278 -0.02710 -0.00075 0.11857 26 A10 -0.07229 0.28407 0.00027 0.14116 27 A11 -0.00573 -0.10738 0.00079 0.14376 28 A12 0.00638 0.03277 0.00729 0.22287 29 A13 0.02024 -0.10243 -0.00188 0.37521 30 A14 -0.00295 -0.01540 -0.00034 0.38001 31 A15 0.01398 0.02943 0.00118 0.38241 32 A16 -0.07016 -0.25637 0.00143 0.38304 33 A17 -0.00388 0.00320 0.00049 0.38521 34 A18 0.01263 0.06150 -0.00117 0.38660 35 A19 0.00654 -0.02030 -0.00060 0.38691 36 A20 0.00482 0.12752 -0.00047 0.38767 37 A21 0.01211 -0.02697 -0.00117 0.38829 38 A22 -0.00411 -0.00244 -0.00207 0.38844 39 A23 0.00042 0.03195 -0.00132 0.39473 40 A24 0.00450 -0.02750 0.00696 0.42117 41 A25 0.08046 0.27861 0.00224 0.47103 42 A26 0.00669 -0.00883 -0.00369 0.55279 43 A27 -0.02025 -0.07161 0.000001000.00000 44 A28 -0.00651 0.01563 0.000001000.00000 45 A29 -0.00603 -0.12155 0.000001000.00000 46 A30 -0.01355 0.02384 0.000001000.00000 47 D1 0.07628 -0.16099 0.000001000.00000 48 D2 0.07070 -0.14748 0.000001000.00000 49 D3 0.06547 -0.16799 0.000001000.00000 50 D4 0.05989 -0.15449 0.000001000.00000 51 D5 -0.00435 0.03705 0.000001000.00000 52 D6 -0.00992 0.05056 0.000001000.00000 53 D7 -0.00217 -0.10987 0.000001000.00000 54 D8 0.03797 -0.04269 0.000001000.00000 55 D9 0.08641 0.03524 0.000001000.00000 56 D10 -0.08577 -0.01663 0.000001000.00000 57 D11 -0.04563 0.05054 0.000001000.00000 58 D12 0.00281 0.12848 0.000001000.00000 59 D13 -0.04030 -0.04949 0.000001000.00000 60 D14 -0.00016 0.01769 0.000001000.00000 61 D15 0.04828 0.09563 0.000001000.00000 62 D16 0.06183 -0.15638 0.000001000.00000 63 D17 0.04451 -0.12625 0.000001000.00000 64 D18 -0.01684 0.05231 0.000001000.00000 65 D19 0.06880 -0.15707 0.000001000.00000 66 D20 0.05148 -0.12694 0.000001000.00000 67 D21 -0.00987 0.05162 0.000001000.00000 68 D22 -0.00122 -0.13733 0.000001000.00000 69 D23 0.04169 -0.05389 0.000001000.00000 70 D24 0.08683 0.00392 0.000001000.00000 71 D25 -0.08819 0.01869 0.000001000.00000 72 D26 -0.04528 0.10213 0.000001000.00000 73 D27 -0.00014 0.15994 0.000001000.00000 74 D28 -0.04324 -0.07157 0.000001000.00000 75 D29 -0.00033 0.01187 0.000001000.00000 76 D30 0.04481 0.06968 0.000001000.00000 77 D31 -0.06290 -0.16717 0.000001000.00000 78 D32 -0.06789 -0.17508 0.000001000.00000 79 D33 0.01582 0.04846 0.000001000.00000 80 D34 0.01082 0.04055 0.000001000.00000 81 D35 -0.04629 -0.14940 0.000001000.00000 82 D36 -0.05128 -0.15731 0.000001000.00000 83 D37 -0.07686 -0.17092 0.000001000.00000 84 D38 0.00570 0.03458 0.000001000.00000 85 D39 -0.06176 -0.16238 0.000001000.00000 86 D40 -0.07232 -0.15617 0.000001000.00000 87 D41 0.01025 0.04933 0.000001000.00000 88 D42 -0.05722 -0.14764 0.000001000.00000 RFO step: Lambda0=5.642575904D-04 Lambda=-1.98649880D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.04185961 RMS(Int)= 0.00823620 Iteration 2 RMS(Cart)= 0.01239632 RMS(Int)= 0.00049711 Iteration 3 RMS(Cart)= 0.00002424 RMS(Int)= 0.00049674 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62180 0.00328 0.00000 -0.00469 -0.00445 2.61735 R2 5.98693 0.00116 0.00000 -0.00238 -0.00231 5.98462 R3 2.03102 -0.00016 0.00000 0.00009 0.00009 2.03111 R4 2.02750 -0.00087 0.00000 0.00092 0.00092 2.02841 R5 2.60815 0.00189 0.00000 0.00805 0.00816 2.61631 R6 2.03394 -0.00031 0.00000 -0.00032 -0.00032 2.03363 R7 6.54539 -0.02035 0.00000 -0.27875 -0.27911 6.26628 R8 2.02943 -0.00015 0.00000 -0.00017 -0.00017 2.02927 R9 2.02607 -0.00082 0.00000 0.00004 0.00004 2.02612 R10 2.61785 0.00505 0.00000 -0.00216 -0.00204 2.61582 R11 2.02578 -0.00076 0.00000 0.00081 0.00081 2.02659 R12 2.03115 0.00022 0.00000 0.00001 0.00001 2.03116 R13 2.61333 -0.00767 0.00000 0.00060 0.00084 2.61417 R14 2.03435 -0.00043 0.00000 -0.00075 -0.00075 2.03360 R15 2.02689 -0.00116 0.00000 -0.00028 -0.00028 2.02661 R16 2.03199 -0.00021 0.00000 -0.00039 -0.00039 2.03160 A1 1.02220 -0.00120 0.00000 -0.02219 -0.02146 1.00073 A2 2.07874 0.00212 0.00000 0.01509 0.01498 2.09372 A3 2.12818 -0.00330 0.00000 -0.02733 -0.02730 2.10088 A4 2.38523 0.00299 0.00000 0.04134 0.04099 2.42622 A5 1.66056 -0.00081 0.00000 -0.00023 -0.00110 1.65946 A6 2.00116 0.00002 0.00000 -0.00342 -0.00417 1.99700 A7 2.15261 0.00125 0.00000 -0.02241 -0.02145 2.13116 A8 2.04926 -0.00096 0.00000 0.00800 0.00732 2.05659 A9 2.04478 -0.00034 0.00000 0.00730 0.00662 2.05140 A10 0.93032 -0.00225 0.00000 0.04238 0.04202 0.97235 A11 2.08232 0.00350 0.00000 0.01165 0.01055 2.09287 A12 2.14122 -0.00363 0.00000 -0.02681 -0.02831 2.11290 A13 2.35045 0.00206 0.00000 0.02032 0.01983 2.37027 A14 1.67369 -0.00035 0.00000 -0.00026 0.00100 1.67469 A15 2.02395 -0.00023 0.00000 -0.00744 -0.00842 2.01553 A16 0.93142 0.00195 0.00000 0.02308 0.02361 0.95502 A17 1.66676 -0.00091 0.00000 0.00327 0.00381 1.67056 A18 2.44730 -0.00117 0.00000 -0.00791 -0.00889 2.43841 A19 2.13945 -0.00322 0.00000 -0.02277 -0.02353 2.11593 A20 2.02373 0.00213 0.00000 0.02293 0.02355 2.04728 A21 2.03744 0.00063 0.00000 -0.00981 -0.00996 2.02748 A22 2.17030 0.00097 0.00000 -0.02524 -0.02641 2.14389 A23 2.04242 -0.00084 0.00000 0.00765 0.00741 2.04982 A24 2.05081 -0.00063 0.00000 0.00618 0.00586 2.05667 A25 0.97488 -0.00339 0.00000 0.01934 0.01979 0.99467 A26 1.67944 -0.00168 0.00000 -0.00620 -0.00578 1.67366 A27 2.41008 0.00276 0.00000 0.01519 0.01435 2.42444 A28 2.12701 -0.00331 0.00000 -0.02179 -0.02211 2.10490 A29 2.04391 0.00463 0.00000 0.02027 0.01968 2.06359 A30 2.02502 -0.00071 0.00000 -0.01245 -0.01229 2.01273 D1 0.93338 -0.00275 0.00000 -0.07732 -0.07757 0.85581 D2 -1.91250 -0.00247 0.00000 -0.05081 -0.05091 -1.96342 D3 -3.09050 -0.00016 0.00000 -0.03791 -0.03803 -3.12854 D4 0.34679 0.00012 0.00000 -0.01140 -0.01138 0.33542 D5 -0.37734 -0.00327 0.00000 -0.08090 -0.08108 -0.45842 D6 3.05996 -0.00298 0.00000 -0.05439 -0.05442 3.00554 D7 3.13849 0.00006 0.00000 -0.01352 -0.01416 3.12434 D8 0.96393 0.00182 0.00000 0.01563 0.01533 0.97927 D9 -1.50514 0.00223 0.00000 0.03071 0.03074 -1.47440 D10 1.38380 -0.00074 0.00000 0.00252 0.00229 1.38609 D11 -0.79076 0.00102 0.00000 0.03167 0.03178 -0.75898 D12 3.02335 0.00143 0.00000 0.04675 0.04718 3.07054 D13 -0.97051 -0.00302 0.00000 -0.03960 -0.04001 -1.01053 D14 3.13811 -0.00126 0.00000 -0.01044 -0.01052 3.12759 D15 0.66904 -0.00085 0.00000 0.00464 0.00488 0.67392 D16 -0.87613 0.00173 0.00000 0.02701 0.02808 -0.84805 D17 -3.07444 0.00129 0.00000 0.00098 0.00093 -3.07351 D18 0.36266 0.00275 0.00000 0.09332 0.09276 0.45542 D19 1.97046 0.00135 0.00000 0.00069 0.00163 1.97209 D20 -0.22785 0.00091 0.00000 -0.02535 -0.02552 -0.25337 D21 -3.07394 0.00237 0.00000 0.06700 0.06631 -3.00763 D22 3.12367 0.00149 0.00000 -0.00486 -0.00444 3.11923 D23 -0.94199 -0.00284 0.00000 -0.04794 -0.04765 -0.98964 D24 1.59371 -0.00556 0.00000 -0.07976 -0.07952 1.51418 D25 -1.46673 0.00356 0.00000 0.03863 0.03883 -1.42790 D26 0.75081 -0.00078 0.00000 -0.00444 -0.00438 0.74642 D27 -2.99669 -0.00350 0.00000 -0.03627 -0.03626 -3.03294 D28 0.90927 0.00502 0.00000 0.04852 0.04868 0.95795 D29 3.12680 0.00068 0.00000 0.00544 0.00547 3.13227 D30 -0.62069 -0.00204 0.00000 -0.02639 -0.02640 -0.64709 D31 0.91545 -0.00146 0.00000 -0.06958 -0.06968 0.84577 D32 -2.00850 0.00139 0.00000 -0.00829 -0.00869 -2.01720 D33 -0.31533 -0.00514 0.00000 -0.11951 -0.11925 -0.43458 D34 3.04390 -0.00229 0.00000 -0.05822 -0.05826 2.98564 D35 -3.01707 -0.00422 0.00000 -0.09356 -0.09310 -3.11017 D36 0.34217 -0.00137 0.00000 -0.03227 -0.03212 0.31004 D37 -0.96968 0.00641 0.00000 0.07804 0.07767 -0.89201 D38 0.33049 0.00402 0.00000 0.10414 0.10391 0.43440 D39 3.01794 0.00544 0.00000 0.06721 0.06650 3.08443 D40 1.95331 0.00352 0.00000 0.01663 0.01662 1.96993 D41 -3.02970 0.00113 0.00000 0.04272 0.04286 -2.98684 D42 -0.34225 0.00255 0.00000 0.00579 0.00544 -0.33681 Item Value Threshold Converged? Maximum Force 0.020346 0.000450 NO RMS Force 0.003364 0.000300 NO Maximum Displacement 0.161838 0.001800 NO RMS Displacement 0.050801 0.001200 NO Predicted change in Energy=-1.009656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532446 0.125495 -0.416611 2 6 0 -1.131468 -0.472115 0.766783 3 6 0 -0.239329 0.136507 1.633088 4 6 0 0.236260 -0.157881 -1.635369 5 6 0 1.101595 0.467964 -0.754682 6 6 0 1.508886 -0.109588 0.434534 7 1 0 -2.236286 -0.372896 -1.058053 8 1 0 -1.278907 -1.533206 0.868975 9 1 0 1.255813 1.525791 -0.878329 10 1 0 1.508253 -1.175558 0.552126 11 1 0 2.224642 0.419126 1.037814 12 1 0 -1.521005 1.194214 -0.515977 13 1 0 0.095914 -0.384881 2.509958 14 1 0 -0.139161 1.203534 1.664363 15 1 0 0.145178 -1.226129 -1.660775 16 1 0 0.002059 0.359623 -2.547853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385043 0.000000 3 C 2.423539 1.384492 0.000000 4 C 2.166562 2.782042 3.315970 0.000000 5 C 2.677639 2.860974 2.758512 1.384231 0.000000 6 C 3.166925 2.685755 2.133858 2.430309 1.383360 7 H 1.074817 2.135532 3.389627 2.548139 3.455508 8 H 2.113836 1.076149 2.110103 3.234035 3.508238 9 H 3.154108 3.520956 3.236167 2.108873 1.076137 10 H 3.446309 2.740262 2.438040 2.727410 2.138757 11 H 4.039466 3.482993 2.550564 3.381199 2.115812 12 H 1.073389 2.138659 2.716601 2.483783 2.731749 13 H 3.387750 2.133714 1.073841 4.153909 3.520882 14 H 2.726512 2.144323 1.072174 3.589237 2.816437 15 H 2.487821 2.844539 3.585270 1.072425 2.146088 16 H 2.636610 3.600484 4.193843 1.074843 2.106225 6 7 8 9 10 6 C 0.000000 7 H 4.040230 0.000000 8 H 3.160255 2.444653 0.000000 9 H 2.112373 3.978953 4.339970 0.000000 10 H 1.072436 4.154337 2.827820 3.067118 0.000000 11 H 1.075078 4.991978 4.014345 2.415563 1.814420 12 H 3.432726 1.805909 3.068472 2.819922 3.991625 13 H 2.525799 4.262629 2.429323 4.059128 2.540271 14 H 2.439842 3.780822 3.069431 2.918062 3.100181 15 H 2.738007 2.600510 2.919237 3.069006 2.599512 16 H 3.374214 2.786804 4.110765 2.391476 3.772966 11 12 13 14 15 11 H 0.000000 12 H 4.128548 0.000000 13 H 2.710188 3.776805 0.000000 14 H 2.568156 2.581369 1.814760 0.000000 15 H 3.783308 3.153536 4.255014 4.128033 0.000000 16 H 4.219056 2.672973 5.113174 4.298243 1.822635 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 -0.551452 -1.464470 -0.270063 2 6 0 -1.325223 -0.470746 0.306248 3 6 0 -1.427669 0.794993 -0.245319 4 6 0 1.437717 -0.793682 0.265889 5 6 0 1.309767 0.460184 -0.306425 6 6 0 0.537185 1.463574 0.250361 7 1 0 -0.506187 -2.438993 0.181033 8 1 0 -1.606355 -0.587920 1.338397 9 1 0 1.611725 0.569779 -1.333499 10 1 0 0.329844 1.472763 1.302523 11 1 0 0.532704 2.426557 -0.227590 12 1 0 -0.352029 -1.453968 -1.324712 13 1 0 -1.986836 1.557358 0.263863 14 1 0 -1.280624 0.954416 -1.295328 15 1 0 1.291207 -0.942400 1.317799 16 1 0 2.084603 -1.496712 -0.226630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5579342 3.8171338 2.3955881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3711709375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999050 -0.000371 0.007390 0.042955 Ang= -5.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724549. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613914036 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.003304678 -0.004307919 -0.003639447 2 6 -0.005781961 0.003755408 -0.002043315 3 6 0.013689003 -0.003776676 -0.014126241 4 6 -0.002581131 0.009757203 0.013625744 5 6 0.005788080 -0.007489562 -0.004619002 6 6 -0.005540826 0.005037769 0.005694405 7 1 0.000130791 -0.000447037 0.000481837 8 1 -0.003107173 0.000708412 0.001605488 9 1 0.002964173 -0.000753806 -0.001529352 10 1 0.003463084 -0.000269829 -0.003175696 11 1 -0.000925128 -0.001414316 0.002449126 12 1 -0.001441606 -0.000265241 0.002346130 13 1 -0.001500264 0.000936805 0.001350980 14 1 -0.004894954 0.000476251 0.002049346 15 1 0.002663596 0.000309434 -0.000652933 16 1 -0.006230362 -0.002256896 0.000182931 ------------------------------------------------------------------- Cartesian Forces: Max 0.014126241 RMS 0.004854200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010856593 RMS 0.001900707 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 --- -0.15564 0.00568 0.00641 0.00950 0.01177 Eigenvalues --- 0.01400 0.01616 0.01808 0.01988 0.02081 Eigenvalues --- 0.02120 0.02258 0.02601 0.02778 0.03010 Eigenvalues --- 0.03881 0.04761 0.06406 0.06744 0.07077 Eigenvalues --- 0.07187 0.07317 0.07709 0.08384 0.11802 Eigenvalues --- 0.14067 0.14213 0.21973 0.37616 0.37997 Eigenvalues --- 0.38240 0.38303 0.38526 0.38665 0.38691 Eigenvalues --- 0.38764 0.38829 0.38839 0.39639 0.42068 Eigenvalues --- 0.47117 0.552761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 R1 1 0.29204 0.28495 -0.24956 -0.23626 -0.17755 D3 D1 D32 D31 R13 1 -0.17275 -0.17167 -0.16985 -0.16845 0.16323 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03504 -0.17755 0.00149 -0.15564 2 R2 -0.64915 0.01286 -0.00208 0.00568 3 R3 0.00179 0.00107 0.00346 0.00641 4 R4 0.00153 0.00268 0.00136 0.00950 5 R5 -0.03354 0.14569 0.01112 0.01177 6 R6 0.00001 -0.00040 0.00434 0.01400 7 R7 0.66443 0.03314 -0.00154 0.01616 8 R8 -0.00162 -0.00001 0.00452 0.01808 9 R9 -0.00130 -0.00459 -0.00081 0.01988 10 R10 -0.03522 -0.15746 0.00101 0.02081 11 R11 -0.00131 0.00256 0.00003 0.02120 12 R12 -0.00164 -0.00264 -0.00103 0.02258 13 R13 0.03456 0.16323 -0.00344 0.02601 14 R14 0.00001 -0.00043 0.00146 0.02778 15 R15 0.00155 -0.00456 0.00215 0.03010 16 R16 0.00179 0.00037 -0.00699 0.03881 17 A1 0.07680 -0.23626 0.00147 0.04761 18 A2 -0.00280 0.11509 -0.00193 0.06406 19 A3 -0.00857 -0.02152 0.00016 0.06744 20 A4 -0.02223 0.07143 0.00332 0.07077 21 A5 0.00792 -0.02034 -0.00195 0.07187 22 A6 -0.01483 -0.01169 -0.00337 0.07317 23 A7 -0.00117 -0.02494 -0.00016 0.07709 24 A8 0.00695 0.05159 0.00079 0.08384 25 A9 -0.00481 -0.03039 0.00094 0.11802 26 A10 -0.07327 0.29204 0.00024 0.14067 27 A11 -0.00452 -0.10999 0.00003 0.14213 28 A12 0.00942 0.02013 0.00257 0.21973 29 A13 0.02028 -0.10437 0.00208 0.37616 30 A14 -0.00575 -0.00559 -0.00045 0.37997 31 A15 0.01534 0.02549 0.00024 0.38240 32 A16 -0.07188 -0.24956 0.00049 0.38303 33 A17 -0.00575 -0.00175 -0.00049 0.38526 34 A18 0.01515 0.06451 0.00012 0.38665 35 A19 0.00919 -0.01545 -0.00044 0.38691 36 A20 0.00255 0.12256 -0.00020 0.38764 37 A21 0.01358 -0.02462 -0.00019 0.38829 38 A22 -0.00058 -0.00678 -0.00067 0.38839 39 A23 -0.00401 0.03341 0.00356 0.39639 40 A24 0.00524 -0.02540 0.00099 0.42068 41 A25 0.07659 0.28495 0.00153 0.47117 42 A26 0.00762 -0.00461 -0.00022 0.55276 43 A27 -0.01957 -0.07533 0.000001000.00000 44 A28 -0.00916 0.00880 0.000001000.00000 45 A29 -0.00367 -0.12169 0.000001000.00000 46 A30 -0.01463 0.02092 0.000001000.00000 47 D1 0.07128 -0.17167 0.000001000.00000 48 D2 0.06866 -0.15341 0.000001000.00000 49 D3 0.06089 -0.17275 0.000001000.00000 50 D4 0.05827 -0.15449 0.000001000.00000 51 D5 -0.00640 0.02247 0.000001000.00000 52 D6 -0.00901 0.04073 0.000001000.00000 53 D7 0.00043 -0.11503 0.000001000.00000 54 D8 0.03985 -0.04437 0.000001000.00000 55 D9 0.08748 0.03633 0.000001000.00000 56 D10 -0.08656 -0.01546 0.000001000.00000 57 D11 -0.04714 0.05520 0.000001000.00000 58 D12 0.00049 0.13590 0.000001000.00000 59 D13 -0.03964 -0.05345 0.000001000.00000 60 D14 -0.00022 0.01721 0.000001000.00000 61 D15 0.04741 0.09791 0.000001000.00000 62 D16 0.06173 -0.15018 0.000001000.00000 63 D17 0.04975 -0.12704 0.000001000.00000 64 D18 -0.01429 0.06104 0.000001000.00000 65 D19 0.06640 -0.15404 0.000001000.00000 66 D20 0.05442 -0.13090 0.000001000.00000 67 D21 -0.00963 0.05719 0.000001000.00000 68 D22 -0.00244 -0.13049 0.000001000.00000 69 D23 0.04017 -0.05749 0.000001000.00000 70 D24 0.08647 -0.00536 0.000001000.00000 71 D25 -0.08794 0.02725 0.000001000.00000 72 D26 -0.04533 0.10025 0.000001000.00000 73 D27 0.00097 0.15238 0.000001000.00000 74 D28 -0.04286 -0.06314 0.000001000.00000 75 D29 -0.00025 0.00987 0.000001000.00000 76 D30 0.04605 0.06199 0.000001000.00000 77 D31 -0.06342 -0.16845 0.000001000.00000 78 D32 -0.06691 -0.16985 0.000001000.00000 79 D33 0.01428 0.03068 0.000001000.00000 80 D34 0.01079 0.02928 0.000001000.00000 81 D35 -0.04912 -0.15939 0.000001000.00000 82 D36 -0.05260 -0.16079 0.000001000.00000 83 D37 -0.07034 -0.16151 0.000001000.00000 84 D38 0.00706 0.04461 0.000001000.00000 85 D39 -0.05870 -0.15736 0.000001000.00000 86 D40 -0.06823 -0.15127 0.000001000.00000 87 D41 0.00917 0.05485 0.000001000.00000 88 D42 -0.05660 -0.14712 0.000001000.00000 RFO step: Lambda0=1.423793748D-05 Lambda=-1.03306979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.04583563 RMS(Int)= 0.00679749 Iteration 2 RMS(Cart)= 0.00987079 RMS(Int)= 0.00106572 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00106566 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61735 -0.00248 0.00000 -0.00539 -0.00522 2.61213 R2 5.98462 0.00044 0.00000 -0.00626 -0.00607 5.97855 R3 2.03111 -0.00017 0.00000 0.00049 0.00049 2.03160 R4 2.02841 -0.00050 0.00000 0.00013 0.00013 2.02854 R5 2.61631 0.00392 0.00000 0.01368 0.01375 2.63006 R6 2.03363 -0.00012 0.00000 -0.00057 -0.00057 2.03306 R7 6.26628 -0.01086 0.00000 -0.26231 -0.26269 6.00359 R8 2.02927 0.00018 0.00000 0.00190 0.00190 2.03116 R9 2.02612 0.00008 0.00000 0.00296 0.00296 2.02908 R10 2.61582 -0.00094 0.00000 -0.00712 -0.00706 2.60876 R11 2.02659 -0.00052 0.00000 0.00055 0.00055 2.02714 R12 2.03116 0.00012 0.00000 0.00061 0.00061 2.03177 R13 2.61417 0.00152 0.00000 0.01352 0.01368 2.62785 R14 2.03360 -0.00014 0.00000 -0.00050 -0.00050 2.03310 R15 2.02661 -0.00008 0.00000 0.00308 0.00308 2.02969 R16 2.03160 0.00006 0.00000 0.00102 0.00102 2.03262 A1 1.00073 -0.00095 0.00000 0.00666 0.00713 1.00787 A2 2.09372 0.00128 0.00000 0.00426 0.00374 2.09745 A3 2.10088 -0.00182 0.00000 -0.01847 -0.01862 2.08226 A4 2.42622 0.00134 0.00000 0.01094 0.01055 2.43678 A5 1.65946 -0.00063 0.00000 0.00787 0.00809 1.66755 A6 1.99700 0.00017 0.00000 -0.00376 -0.00404 1.99296 A7 2.13116 -0.00050 0.00000 -0.02748 -0.02745 2.10371 A8 2.05659 0.00000 0.00000 0.00916 0.00876 2.06535 A9 2.05140 0.00035 0.00000 0.00904 0.00886 2.06026 A10 0.97235 0.00043 0.00000 0.03125 0.03185 1.00420 A11 2.09287 0.00072 0.00000 -0.00215 -0.00582 2.08705 A12 2.11290 -0.00150 0.00000 -0.03339 -0.03685 2.07605 A13 2.37027 0.00181 0.00000 0.07821 0.07779 2.44806 A14 1.67469 0.00024 0.00000 0.01490 0.01432 1.68901 A15 2.01553 -0.00053 0.00000 -0.02260 -0.02855 1.98698 A16 0.95502 0.00040 0.00000 0.04251 0.04322 0.99824 A17 1.67056 -0.00053 0.00000 0.01088 0.01195 1.68251 A18 2.43841 -0.00018 0.00000 -0.02012 -0.02232 2.41609 A19 2.11593 -0.00210 0.00000 -0.02361 -0.02506 2.09087 A20 2.04728 0.00219 0.00000 0.02885 0.03056 2.07784 A21 2.02748 -0.00018 0.00000 -0.01897 -0.01959 2.00789 A22 2.14389 -0.00006 0.00000 -0.02966 -0.03018 2.11370 A23 2.04982 -0.00010 0.00000 0.01137 0.01056 2.06039 A24 2.05667 -0.00024 0.00000 0.00254 0.00182 2.05849 A25 0.99467 -0.00047 0.00000 0.00472 0.00577 1.00044 A26 1.67366 -0.00025 0.00000 0.02095 0.02056 1.69423 A27 2.42444 0.00145 0.00000 0.03907 0.03848 2.46291 A28 2.10490 -0.00150 0.00000 -0.02669 -0.02770 2.07720 A29 2.06359 0.00151 0.00000 0.00754 0.00633 2.06992 A30 2.01273 -0.00065 0.00000 -0.02256 -0.02439 1.98834 D1 0.85581 -0.00219 0.00000 -0.06102 -0.06069 0.79512 D2 -1.96342 -0.00169 0.00000 -0.02995 -0.02971 -1.99313 D3 -3.12854 -0.00120 0.00000 -0.04797 -0.04778 3.10687 D4 0.33542 -0.00070 0.00000 -0.01690 -0.01679 0.31862 D5 -0.45842 -0.00205 0.00000 -0.09241 -0.09217 -0.55058 D6 3.00554 -0.00155 0.00000 -0.06134 -0.06118 2.94436 D7 3.12434 0.00016 0.00000 0.03192 0.03170 -3.12715 D8 0.97927 0.00169 0.00000 0.08093 0.08111 1.06038 D9 -1.47440 0.00132 0.00000 0.02872 0.02874 -1.44566 D10 1.38609 -0.00025 0.00000 0.02308 0.02278 1.40887 D11 -0.75898 0.00127 0.00000 0.07209 0.07219 -0.68679 D12 3.07054 0.00091 0.00000 0.01988 0.01982 3.09036 D13 -1.01053 -0.00133 0.00000 0.00160 0.00130 -1.00923 D14 3.12759 0.00020 0.00000 0.05061 0.05071 -3.10488 D15 0.67392 -0.00017 0.00000 -0.00160 -0.00166 0.67226 D16 -0.84805 0.00138 0.00000 0.06796 0.06865 -0.77940 D17 -3.07351 -0.00063 0.00000 -0.03521 -0.03391 -3.10742 D18 0.45542 0.00339 0.00000 0.14414 0.14262 0.59803 D19 1.97209 0.00082 0.00000 0.03703 0.03777 2.00985 D20 -0.25337 -0.00118 0.00000 -0.06614 -0.06480 -0.31817 D21 -3.00763 0.00284 0.00000 0.11321 0.11173 -2.89590 D22 3.11923 0.00133 0.00000 0.03883 0.03785 -3.12611 D23 -0.98964 -0.00108 0.00000 -0.01552 -0.01574 -1.00538 D24 1.51418 -0.00293 0.00000 -0.07234 -0.07231 1.44188 D25 -1.42790 0.00189 0.00000 0.02394 0.02306 -1.40484 D26 0.74642 -0.00052 0.00000 -0.03041 -0.03053 0.71589 D27 -3.03294 -0.00237 0.00000 -0.08722 -0.08710 -3.12004 D28 0.95795 0.00354 0.00000 0.10229 0.10223 1.06018 D29 3.13227 0.00112 0.00000 0.04794 0.04864 -3.10227 D30 -0.64709 -0.00073 0.00000 -0.00888 -0.00792 -0.65501 D31 0.84577 -0.00143 0.00000 -0.04389 -0.04485 0.80092 D32 -2.01720 0.00026 0.00000 0.02073 0.01982 -1.99738 D33 -0.43458 -0.00292 0.00000 -0.11769 -0.11730 -0.55188 D34 2.98564 -0.00122 0.00000 -0.05307 -0.05263 2.93301 D35 -3.11017 -0.00270 0.00000 -0.08078 -0.08024 3.09277 D36 0.31004 -0.00101 0.00000 -0.01616 -0.01558 0.29447 D37 -0.89201 0.00329 0.00000 0.10218 0.10214 -0.78987 D38 0.43440 0.00380 0.00000 0.15738 0.15686 0.59126 D39 3.08443 0.00221 0.00000 0.05759 0.05766 -3.14109 D40 1.96993 0.00161 0.00000 0.03862 0.03886 2.00879 D41 -2.98684 0.00212 0.00000 0.09382 0.09358 -2.89327 D42 -0.33681 0.00053 0.00000 -0.00597 -0.00562 -0.34243 Item Value Threshold Converged? Maximum Force 0.010857 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.211565 0.001800 NO RMS Displacement 0.050743 0.001200 NO Predicted change in Energy=-6.381392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510219 0.097497 -0.450841 2 6 0 -1.138916 -0.480039 0.748859 3 6 0 -0.202942 0.139198 1.571969 4 6 0 0.197091 -0.123407 -1.568746 5 6 0 1.128920 0.473480 -0.743405 6 6 0 1.513597 -0.120626 0.453603 7 1 0 -2.209702 -0.401342 -1.097116 8 1 0 -1.313744 -1.532888 0.884475 9 1 0 1.311458 1.526762 -0.864968 10 1 0 1.556864 -1.192168 0.513080 11 1 0 2.242558 0.380000 1.065931 12 1 0 -1.514953 1.167255 -0.539768 13 1 0 0.098120 -0.338835 2.486375 14 1 0 -0.176494 1.211801 1.613749 15 1 0 0.128258 -1.193155 -1.609040 16 1 0 -0.109897 0.386464 -2.464163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382279 0.000000 3 C 2.408833 1.391766 0.000000 4 C 2.052661 2.698776 3.176961 0.000000 5 C 2.681793 2.877347 2.691943 1.380496 0.000000 6 C 3.163710 2.692987 2.065129 2.413109 1.390599 7 H 1.075075 2.135509 3.382793 2.468265 3.469412 8 H 2.116560 1.075848 2.121886 3.207421 3.555575 9 H 3.190010 3.554718 3.187069 2.111913 1.075872 10 H 3.464012 2.798204 2.447591 2.706518 2.129853 11 H 4.057553 3.503507 2.508890 3.373259 2.126646 12 H 1.073458 2.124980 2.690299 2.378171 2.740959 13 H 3.377038 2.137559 1.074846 4.062046 3.486242 14 H 2.698709 2.129932 1.073742 3.471400 2.793814 15 H 2.385753 2.770190 3.464633 1.072718 2.127985 16 H 2.469386 3.483276 4.044769 1.075165 2.122085 6 7 8 9 10 6 C 0.000000 7 H 4.043079 0.000000 8 H 3.189669 2.451497 0.000000 9 H 2.119759 4.021199 4.394735 0.000000 10 H 1.074063 4.171949 2.914518 3.058075 0.000000 11 H 1.075618 5.011176 4.042196 2.431128 1.802091 12 H 3.437664 1.803831 3.059366 2.867682 4.013904 13 H 2.486635 4.262788 2.446469 4.022952 2.598077 14 H 2.444935 3.752992 3.059166 2.908134 3.161498 15 H 2.706285 2.520931 2.900415 3.058031 2.558185 16 H 3.377311 2.626526 4.043084 2.424449 3.759541 11 12 13 14 15 11 H 0.000000 12 H 4.161361 0.000000 13 H 2.670767 3.745378 0.000000 14 H 2.616068 2.535959 1.800379 0.000000 15 H 3.755070 3.068391 4.183683 4.032748 0.000000 16 H 4.242127 2.507411 5.007710 4.161127 1.811946 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 -0.944328 -1.240319 -0.246384 2 6 0 -1.412400 -0.055395 0.289860 3 6 0 -1.046804 1.166238 -0.267783 4 6 0 1.046384 -1.167186 0.248724 5 6 0 1.404338 0.053549 -0.287413 6 6 0 0.946370 1.243780 0.267008 7 1 0 -1.204512 -2.179191 0.208162 8 1 0 -1.773505 -0.060983 1.303280 9 1 0 1.763644 0.075064 -1.301286 10 1 0 0.802518 1.302033 1.329799 11 1 0 1.250101 2.172051 -0.183565 12 1 0 -0.752689 -1.300316 -1.300892 13 1 0 -1.394100 2.079290 0.180563 14 1 0 -0.904770 1.230910 -1.330122 15 1 0 0.869678 -1.255131 1.303126 16 1 0 1.382276 -2.067727 -0.233129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5844894 3.9751404 2.4544799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2150254242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987780 0.001768 0.007502 0.155667 Ang= 17.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618526207 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000373823 0.002548079 -0.002311963 2 6 0.001192711 0.000148888 0.002298600 3 6 0.004658274 -0.003469739 -0.004285547 4 6 -0.003208838 -0.000104839 0.000708431 5 6 0.003468523 -0.000533630 0.001382839 6 6 -0.003484464 0.003786037 0.000945554 7 1 -0.000420407 -0.000559491 0.000789586 8 1 -0.001186207 0.000268109 0.000596931 9 1 0.001133147 -0.000175329 -0.000611248 10 1 -0.001276077 -0.000029251 0.000526695 11 1 -0.001078869 0.000175392 0.001516502 12 1 -0.002840818 0.000290066 0.001753336 13 1 -0.000538865 -0.000783590 0.000363827 14 1 0.000788973 0.000241529 -0.000790824 15 1 0.002420233 -0.000424170 -0.002002156 16 1 -0.000001141 -0.001378062 -0.000880564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658274 RMS 0.001823157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004789283 RMS 0.001719949 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 --- -0.15105 0.00577 0.00722 0.00797 0.01048 Eigenvalues --- 0.01553 0.01754 0.01880 0.01983 0.02108 Eigenvalues --- 0.02214 0.02465 0.02732 0.02953 0.03682 Eigenvalues --- 0.03808 0.04737 0.06402 0.06796 0.07080 Eigenvalues --- 0.07205 0.07311 0.07696 0.08412 0.11702 Eigenvalues --- 0.13880 0.14079 0.21544 0.37716 0.37993 Eigenvalues --- 0.38239 0.38301 0.38541 0.38670 0.38697 Eigenvalues --- 0.38760 0.38828 0.38833 0.39851 0.41960 Eigenvalues --- 0.47133 0.552901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 D3 1 0.29672 0.28410 -0.24025 -0.23495 -0.18501 D1 D35 R1 D31 D36 1 -0.18375 -0.17973 -0.17876 -0.16912 -0.16764 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03251 -0.17876 0.01125 -0.15105 2 R2 -0.65717 0.01215 0.00136 0.00577 3 R3 0.00172 0.00123 -0.00080 0.00722 4 R4 0.00144 0.00267 -0.00398 0.00797 5 R5 -0.03299 0.14945 -0.00225 0.01048 6 R6 0.00000 -0.00051 -0.00060 0.01553 7 R7 0.65869 -0.02092 0.00067 0.01754 8 R8 -0.00171 0.00010 -0.00145 0.01880 9 R9 -0.00142 -0.00405 -0.00022 0.01983 10 R10 -0.03249 -0.15941 0.00009 0.02108 11 R11 -0.00141 0.00247 -0.00067 0.02214 12 R12 -0.00171 -0.00257 -0.00096 0.02465 13 R13 0.03348 0.16660 0.00049 0.02732 14 R14 0.00000 -0.00056 0.00086 0.02953 15 R15 0.00143 -0.00380 0.00052 0.03682 16 R16 0.00172 0.00048 -0.00457 0.03808 17 A1 0.07387 -0.23495 -0.00026 0.04737 18 A2 -0.00075 0.11716 0.00012 0.06402 19 A3 -0.01178 -0.01880 -0.00225 0.06796 20 A4 -0.01959 0.07172 -0.00013 0.07080 21 A5 0.00808 -0.02312 0.00077 0.07205 22 A6 -0.01575 -0.01009 -0.00084 0.07311 23 A7 0.00050 -0.02603 -0.00074 0.07696 24 A8 0.00756 0.05045 -0.00233 0.08412 25 A9 -0.00801 -0.03106 0.00032 0.11702 26 A10 -0.07351 0.29672 -0.00005 0.13880 27 A11 0.00187 -0.13024 0.00088 0.14079 28 A12 0.01368 -0.00245 0.00203 0.21544 29 A13 0.01882 -0.07905 -0.00350 0.37716 30 A14 -0.00948 0.01109 0.00065 0.37993 31 A15 0.01561 0.01444 0.00039 0.38239 32 A16 -0.07428 -0.24025 0.00009 0.38301 33 A17 -0.00738 -0.00498 0.00149 0.38541 34 A18 0.01820 0.06259 -0.00093 0.38670 35 A19 0.01229 -0.00920 -0.00109 0.38697 36 A20 -0.00011 0.11973 -0.00014 0.38760 37 A21 0.01548 -0.02315 -0.00045 0.38828 38 A22 -0.00023 -0.01664 0.00020 0.38833 39 A23 -0.00736 0.03670 -0.00563 0.39851 40 A24 0.00778 -0.02250 0.00333 0.41960 41 A25 0.07382 0.28410 0.00246 0.47133 42 A26 0.00947 0.01060 0.00056 0.55290 43 A27 -0.01743 -0.06370 0.000001000.00000 44 A28 -0.01391 -0.00849 0.000001000.00000 45 A29 -0.00405 -0.12881 0.000001000.00000 46 A30 -0.01510 0.01111 0.000001000.00000 47 D1 0.06334 -0.18375 0.000001000.00000 48 D2 0.06479 -0.15681 0.000001000.00000 49 D3 0.05562 -0.18501 0.000001000.00000 50 D4 0.05706 -0.15807 0.000001000.00000 51 D5 -0.01020 0.00291 0.000001000.00000 52 D6 -0.00875 0.02985 0.000001000.00000 53 D7 -0.00085 -0.10836 0.000001000.00000 54 D8 0.03915 -0.02619 0.000001000.00000 55 D9 0.08805 0.04281 0.000001000.00000 56 D10 -0.08802 -0.01103 0.000001000.00000 57 D11 -0.04801 0.07114 0.000001000.00000 58 D12 0.00089 0.14014 0.000001000.00000 59 D13 -0.04064 -0.05183 0.000001000.00000 60 D14 -0.00063 0.03033 0.000001000.00000 61 D15 0.04827 0.09934 0.000001000.00000 62 D16 0.06333 -0.13040 0.000001000.00000 63 D17 0.05462 -0.13310 0.000001000.00000 64 D18 -0.01062 0.09087 0.000001000.00000 65 D19 0.06495 -0.14117 0.000001000.00000 66 D20 0.05624 -0.14387 0.000001000.00000 67 D21 -0.00899 0.08010 0.000001000.00000 68 D22 0.00039 -0.11603 0.000001000.00000 69 D23 0.04002 -0.06050 0.000001000.00000 70 D24 0.08710 -0.02394 0.000001000.00000 71 D25 -0.08758 0.04043 0.000001000.00000 72 D26 -0.04795 0.09596 0.000001000.00000 73 D27 -0.00087 0.13252 0.000001000.00000 74 D28 -0.03952 -0.03680 0.000001000.00000 75 D29 0.00011 0.01872 0.000001000.00000 76 D30 0.04719 0.05529 0.000001000.00000 77 D31 -0.06255 -0.16912 0.000001000.00000 78 D32 -0.06466 -0.15703 0.000001000.00000 79 D33 0.01160 0.00581 0.000001000.00000 80 D34 0.00948 0.01791 0.000001000.00000 81 D35 -0.05348 -0.17973 0.000001000.00000 82 D36 -0.05560 -0.16764 0.000001000.00000 83 D37 -0.06441 -0.13953 0.000001000.00000 84 D38 0.00994 0.07692 0.000001000.00000 85 D39 -0.05479 -0.14765 0.000001000.00000 86 D40 -0.06518 -0.14036 0.000001000.00000 87 D41 0.00918 0.07608 0.000001000.00000 88 D42 -0.05556 -0.14848 0.000001000.00000 RFO step: Lambda0=8.333147719D-04 Lambda=-3.14652203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04044115 RMS(Int)= 0.00299862 Iteration 2 RMS(Cart)= 0.00224086 RMS(Int)= 0.00156260 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00156257 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61213 0.00190 0.00000 0.02657 0.02599 2.63812 R2 5.97855 -0.00107 0.00000 -0.13585 -0.13500 5.84355 R3 2.03160 0.00006 0.00000 0.00135 0.00135 2.03295 R4 2.02854 0.00016 0.00000 0.00147 0.00147 2.03001 R5 2.63006 -0.00073 0.00000 -0.01312 -0.01390 2.61615 R6 2.03306 0.00001 0.00000 0.00031 0.00031 2.03337 R7 6.00359 -0.00153 0.00000 -0.12283 -0.12246 5.88112 R8 2.03116 0.00051 0.00000 0.00360 0.00360 2.03477 R9 2.02908 0.00023 0.00000 0.00077 0.00077 2.02985 R10 2.60876 0.00319 0.00000 0.03315 0.03236 2.64112 R11 2.02714 0.00034 0.00000 0.00455 0.00455 2.03170 R12 2.03177 0.00008 0.00000 0.00336 0.00336 2.03513 R13 2.62785 -0.00033 0.00000 -0.01866 -0.01925 2.60860 R14 2.03310 0.00009 0.00000 0.00032 0.00032 2.03343 R15 2.02969 0.00001 0.00000 0.00017 0.00017 2.02986 R16 2.03262 0.00021 0.00000 0.00186 0.00186 2.03448 A1 1.00787 -0.00479 0.00000 0.00565 0.00703 1.01490 A2 2.09745 0.00238 0.00000 -0.01643 -0.01755 2.07991 A3 2.08226 -0.00060 0.00000 -0.01763 -0.01966 2.06260 A4 2.43678 0.00260 0.00000 0.05967 0.05888 2.49566 A5 1.66755 0.00093 0.00000 0.03978 0.03813 1.70568 A6 1.99296 -0.00142 0.00000 -0.03148 -0.03684 1.95612 A7 2.10371 0.00019 0.00000 0.00349 0.00297 2.10669 A8 2.06535 0.00063 0.00000 -0.00629 -0.00614 2.05921 A9 2.06026 -0.00088 0.00000 -0.00036 -0.00020 2.06006 A10 1.00420 0.00370 0.00000 -0.02007 -0.02051 0.98369 A11 2.08705 -0.00210 0.00000 -0.01403 -0.01250 2.07455 A12 2.07605 0.00004 0.00000 0.00441 0.00419 2.08025 A13 2.44806 -0.00154 0.00000 0.03484 0.03452 2.48258 A14 1.68901 -0.00058 0.00000 -0.00452 -0.00472 1.68429 A15 1.98698 0.00122 0.00000 -0.00044 -0.00142 1.98556 A16 0.99824 -0.00452 0.00000 0.02409 0.02565 1.02389 A17 1.68251 0.00061 0.00000 -0.00407 -0.00648 1.67603 A18 2.41609 0.00324 0.00000 0.11353 0.11280 2.52889 A19 2.09087 -0.00067 0.00000 -0.03833 -0.04163 2.04924 A20 2.07784 0.00292 0.00000 -0.02328 -0.02547 2.05237 A21 2.00789 -0.00204 0.00000 -0.02266 -0.03209 1.97580 A22 2.11370 0.00013 0.00000 -0.02015 -0.02216 2.09154 A23 2.06039 0.00066 0.00000 0.00422 0.00495 2.06533 A24 2.05849 -0.00095 0.00000 0.00576 0.00638 2.06487 A25 1.00044 0.00396 0.00000 0.00293 0.00275 1.00319 A26 1.69423 -0.00094 0.00000 -0.01697 -0.01687 1.67735 A27 2.46291 -0.00184 0.00000 0.00001 -0.00016 2.46276 A28 2.07720 -0.00009 0.00000 0.00135 0.00116 2.07836 A29 2.06992 -0.00189 0.00000 0.00639 0.00657 2.07648 A30 1.98834 0.00143 0.00000 0.00479 0.00459 1.99292 D1 0.79512 -0.00328 0.00000 -0.04714 -0.04775 0.74737 D2 -1.99313 -0.00294 0.00000 -0.03704 -0.03720 -2.03033 D3 3.10687 -0.00194 0.00000 0.03103 0.02940 3.13627 D4 0.31862 -0.00159 0.00000 0.04113 0.03995 0.35858 D5 -0.55058 -0.00158 0.00000 -0.11997 -0.11903 -0.66962 D6 2.94436 -0.00124 0.00000 -0.10987 -0.10848 2.83587 D7 -3.12715 -0.00202 0.00000 -0.02141 -0.02184 3.13419 D8 1.06038 -0.00164 0.00000 -0.03374 -0.03395 1.02643 D9 -1.44566 0.00041 0.00000 -0.00729 -0.00758 -1.45324 D10 1.40887 0.00047 0.00000 0.02455 0.02507 1.43393 D11 -0.68679 0.00086 0.00000 0.01223 0.01296 -0.67383 D12 3.09036 0.00291 0.00000 0.03868 0.03933 3.12969 D13 -1.00923 -0.00208 0.00000 -0.07138 -0.07206 -1.08129 D14 -3.10488 -0.00169 0.00000 -0.08370 -0.08417 3.09413 D15 0.67226 0.00036 0.00000 -0.05725 -0.05780 0.61446 D16 -0.77940 -0.00179 0.00000 0.04228 0.04311 -0.73628 D17 -3.10742 -0.00131 0.00000 -0.00063 0.00004 -3.10738 D18 0.59803 -0.00006 0.00000 0.01895 0.01888 0.61691 D19 2.00985 -0.00183 0.00000 0.03103 0.03139 2.04124 D20 -0.31817 -0.00136 0.00000 -0.01187 -0.01169 -0.32986 D21 -2.89590 -0.00011 0.00000 0.00770 0.00715 -2.88875 D22 -3.12611 -0.00156 0.00000 -0.01311 -0.01208 -3.13819 D23 -1.00538 -0.00160 0.00000 -0.06337 -0.06396 -1.06935 D24 1.44188 0.00013 0.00000 0.05390 0.05544 1.49732 D25 -1.40484 -0.00014 0.00000 -0.07453 -0.07465 -1.47949 D26 0.71589 -0.00018 0.00000 -0.12480 -0.12653 0.58936 D27 -3.12004 0.00155 0.00000 -0.00752 -0.00713 -3.12717 D28 1.06018 -0.00113 0.00000 -0.02610 -0.02553 1.03466 D29 -3.10227 -0.00118 0.00000 -0.07636 -0.07741 3.10350 D30 -0.65501 0.00056 0.00000 0.04091 0.04199 -0.61302 D31 0.80092 -0.00367 0.00000 -0.07622 -0.07603 0.72489 D32 -1.99738 -0.00294 0.00000 -0.04417 -0.04393 -2.04132 D33 -0.55188 -0.00174 0.00000 -0.11829 -0.11585 -0.66772 D34 2.93301 -0.00102 0.00000 -0.08624 -0.08375 2.84926 D35 3.09277 -0.00163 0.00000 0.07304 0.07012 -3.12030 D36 0.29447 -0.00090 0.00000 0.10509 0.10221 0.39668 D37 -0.78987 -0.00123 0.00000 0.07043 0.07024 -0.71963 D38 0.59126 0.00027 0.00000 0.04812 0.04805 0.63931 D39 -3.14109 -0.00025 0.00000 0.07234 0.07238 -3.06871 D40 2.00879 -0.00165 0.00000 0.03813 0.03789 2.04667 D41 -2.89327 -0.00015 0.00000 0.01582 0.01569 -2.87757 D42 -0.34243 -0.00067 0.00000 0.04004 0.04003 -0.30240 Item Value Threshold Converged? Maximum Force 0.004789 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.127448 0.001800 NO RMS Displacement 0.040601 0.001200 NO Predicted change in Energy=-1.480174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459018 0.101842 -0.482849 2 6 0 -1.112182 -0.483550 0.736138 3 6 0 -0.165815 0.103667 1.558424 4 6 0 0.133821 -0.116977 -1.531408 5 6 0 1.122338 0.482847 -0.746301 6 6 0 1.480107 -0.085232 0.459860 7 1 0 -2.193915 -0.378210 -1.104782 8 1 0 -1.318067 -1.531184 0.869839 9 1 0 1.335088 1.526087 -0.902052 10 1 0 1.504547 -1.155649 0.545982 11 1 0 2.193622 0.423971 1.084903 12 1 0 -1.527740 1.172843 -0.529918 13 1 0 0.102461 -0.389742 2.477104 14 1 0 -0.109052 1.175076 1.609948 15 1 0 0.116586 -1.191269 -1.570110 16 1 0 -0.102783 0.345476 -2.474787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396033 0.000000 3 C 2.416438 1.384409 0.000000 4 C 1.919504 2.613171 3.112157 0.000000 5 C 2.622589 2.850373 2.667372 1.397622 0.000000 6 C 3.092273 2.637223 1.987858 2.403880 1.380412 7 H 1.075790 2.137810 3.382020 2.380884 3.444918 8 H 2.125184 1.076012 2.115318 3.142284 3.553000 9 H 3.164054 3.565310 3.214021 2.130443 1.076043 10 H 3.379718 2.708347 2.324010 2.696901 2.121497 11 H 3.987906 3.445805 2.427706 3.373497 2.122363 12 H 1.074235 2.125847 2.712775 2.329679 2.746967 13 H 3.382483 2.124880 1.076753 4.017903 3.491690 14 H 2.711833 2.126231 1.074149 3.405364 2.747255 15 H 2.310152 2.707308 3.397695 1.075127 2.119637 16 H 2.422096 3.466441 4.040945 1.076945 2.123077 6 7 8 9 10 6 C 0.000000 7 H 4.004045 0.000000 8 H 3.176261 2.448589 0.000000 9 H 2.114754 4.015135 4.418793 0.000000 10 H 1.074154 4.124082 2.865843 3.052413 0.000000 11 H 1.076602 4.968772 4.025027 2.428935 1.805675 12 H 3.407280 1.783262 3.052056 2.908445 3.971675 13 H 2.461687 4.254807 2.429833 4.075348 2.506330 14 H 2.331631 3.758871 3.055049 2.918714 3.027872 15 H 2.683893 2.493192 2.850811 3.052060 2.530918 16 H 3.362024 2.602588 4.023095 2.436147 3.736567 11 12 13 14 15 11 H 0.000000 12 H 4.125166 0.000000 13 H 2.640702 3.760506 0.000000 14 H 2.478334 2.567432 1.801486 0.000000 15 H 3.737937 3.061835 4.125843 3.970299 0.000000 16 H 4.236866 2.549030 5.010379 4.168134 1.796705 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 -0.564106 -1.408228 -0.264558 2 6 0 -1.342931 -0.376262 0.262119 3 6 0 -1.258562 0.906238 -0.252334 4 6 0 1.214683 -0.912233 0.259271 5 6 0 1.356002 0.378144 -0.258707 6 6 0 0.596481 1.410789 0.253456 7 1 0 -0.645741 -2.394473 0.157319 8 1 0 -1.736215 -0.497463 1.256322 9 1 0 1.769552 0.489773 -1.245816 10 1 0 0.383854 1.430199 1.306176 11 1 0 0.666465 2.384526 -0.200427 12 1 0 -0.409187 -1.435199 -1.327221 13 1 0 -1.849076 1.686432 0.197097 14 1 0 -1.096499 1.038433 -1.305926 15 1 0 1.068065 -1.006440 1.320179 16 1 0 1.839375 -1.686479 -0.153177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6190333 4.1867741 2.5263736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6175140613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993049 -0.001924 0.010192 -0.117248 Ang= -13.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618470322 A.U. after 14 cycles NFock= 14 Conv=0.19D-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 0.001936989 0.007130802 -0.009547571 2 6 -0.000286325 -0.002479909 0.009600832 3 6 -0.015095530 0.003943894 0.002778034 4 6 -0.003430735 -0.005290663 -0.002116094 5 6 0.004149728 0.003493169 0.005104360 6 6 0.012615408 -0.004123965 -0.004908892 7 1 -0.000793527 -0.002297535 0.001196837 8 1 -0.000246700 -0.000027063 0.000173535 9 1 -0.000010267 -0.000222449 -0.000488509 10 1 0.002768895 0.000449983 -0.000842292 11 1 0.000105206 -0.000946976 0.000078461 12 1 -0.000922941 0.001356419 0.001681149 13 1 0.002308619 -0.000484141 -0.001642334 14 1 -0.001969344 -0.000121999 0.001156370 15 1 0.001876098 -0.000366423 -0.002833663 16 1 -0.003005574 -0.000013145 0.000609777 ------------------------------------------------------------------- Cartesian Forces: Max 0.015095530 RMS 0.004214538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011468341 RMS 0.003669349 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 --- -0.17228 0.00285 0.00691 0.00796 0.01034 Eigenvalues --- 0.01553 0.01745 0.01900 0.01983 0.02105 Eigenvalues --- 0.02215 0.02688 0.02856 0.03410 0.03663 Eigenvalues --- 0.03975 0.06287 0.06401 0.06805 0.07078 Eigenvalues --- 0.07189 0.07513 0.07686 0.09799 0.11655 Eigenvalues --- 0.13713 0.14054 0.22029 0.37702 0.37988 Eigenvalues --- 0.38237 0.38302 0.38543 0.38669 0.38701 Eigenvalues --- 0.38755 0.38825 0.38836 0.39814 0.41836 Eigenvalues --- 0.47095 0.553321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 D36 1 0.27809 0.26216 -0.24996 -0.23813 -0.20153 D35 D3 R1 D39 R10 1 -0.19967 -0.18397 -0.18034 -0.17000 -0.16752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03228 -0.18034 -0.02161 -0.17228 2 R2 -0.65784 0.06391 -0.00357 0.00285 3 R3 0.00173 -0.00062 0.00046 0.00691 4 R4 0.00144 0.00074 -0.00073 0.00796 5 R5 -0.03365 0.14710 -0.00085 0.01034 6 R6 0.00000 -0.00031 -0.00026 0.01553 7 R7 0.66085 0.03736 0.00040 0.01745 8 R8 -0.00171 -0.00101 -0.00097 0.01900 9 R9 -0.00142 -0.00379 0.00010 0.01983 10 R10 -0.03180 -0.16752 0.00005 0.02105 11 R11 -0.00142 -0.00029 -0.00069 0.02215 12 R12 -0.00171 -0.00448 0.00023 0.02688 13 R13 0.03243 0.16209 0.00108 0.02856 14 R14 0.00000 -0.00016 0.00336 0.03410 15 R15 0.00144 -0.00333 0.00051 0.03663 16 R16 0.00173 -0.00017 -0.00043 0.03975 17 A1 0.07305 -0.23813 0.00801 0.06287 18 A2 -0.00612 0.14282 0.00266 0.06401 19 A3 -0.01569 0.00771 0.00100 0.06805 20 A4 -0.01576 0.03617 -0.00033 0.07078 21 A5 0.00945 -0.04572 0.00055 0.07189 22 A6 -0.01549 0.00963 0.00394 0.07513 23 A7 0.00041 -0.01523 -0.00192 0.07686 24 A8 0.00913 0.04584 0.01538 0.09799 25 A9 -0.00934 -0.03456 0.00410 0.11655 26 A10 -0.07193 0.27809 -0.00043 0.13713 27 A11 0.00421 -0.12409 -0.00049 0.14054 28 A12 0.01328 0.00221 -0.01686 0.22029 29 A13 0.01428 -0.08258 -0.00148 0.37702 30 A14 -0.00730 0.00579 0.00007 0.37988 31 A15 0.01486 0.01902 -0.00025 0.38237 32 A16 -0.07075 -0.24996 -0.00095 0.38302 33 A17 -0.01049 -0.01050 -0.00072 0.38543 34 A18 0.01347 -0.00429 0.00014 0.38669 35 A19 0.01535 0.02459 0.00107 0.38701 36 A20 0.00802 0.15620 0.00028 0.38755 37 A21 0.01589 0.00370 0.00107 0.38825 38 A22 -0.00110 -0.00183 0.00169 0.38836 39 A23 -0.00924 0.03086 -0.00405 0.39814 40 A24 0.01040 -0.02648 -0.00012 0.41836 41 A25 0.07272 0.26216 -0.00335 0.47095 42 A26 0.00750 0.00603 0.00473 0.55332 43 A27 -0.01586 -0.05821 0.000001000.00000 44 A28 -0.01338 -0.00345 0.000001000.00000 45 A29 -0.00252 -0.12429 0.000001000.00000 46 A30 -0.01550 0.01558 0.000001000.00000 47 D1 0.06011 -0.14573 0.000001000.00000 48 D2 0.06141 -0.12681 0.000001000.00000 49 D3 0.05452 -0.18397 0.000001000.00000 50 D4 0.05581 -0.16504 0.000001000.00000 51 D5 -0.01034 0.07301 0.000001000.00000 52 D6 -0.00905 0.09193 0.000001000.00000 53 D7 -0.00101 -0.08853 0.000001000.00000 54 D8 0.03886 -0.01339 0.000001000.00000 55 D9 0.08755 0.03933 0.000001000.00000 56 D10 -0.08944 -0.01877 0.000001000.00000 57 D11 -0.04957 0.05638 0.000001000.00000 58 D12 -0.00088 0.10910 0.000001000.00000 59 D13 -0.03901 -0.00694 0.000001000.00000 60 D14 0.00086 0.06820 0.000001000.00000 61 D15 0.04954 0.12092 0.000001000.00000 62 D16 0.06010 -0.14299 0.000001000.00000 63 D17 0.05213 -0.12093 0.000001000.00000 64 D18 -0.01255 0.06336 0.000001000.00000 65 D19 0.06255 -0.14563 0.000001000.00000 66 D20 0.05458 -0.12357 0.000001000.00000 67 D21 -0.01010 0.06072 0.000001000.00000 68 D22 0.00065 -0.10438 0.000001000.00000 69 D23 0.04049 -0.01575 0.000001000.00000 70 D24 0.09051 -0.04427 0.000001000.00000 71 D25 -0.08902 0.07152 0.000001000.00000 72 D26 -0.04918 0.16015 0.000001000.00000 73 D27 0.00084 0.13163 0.000001000.00000 74 D28 -0.03996 -0.02915 0.000001000.00000 75 D29 -0.00011 0.05948 0.000001000.00000 76 D30 0.04991 0.03096 0.000001000.00000 77 D31 -0.05903 -0.12129 0.000001000.00000 78 D32 -0.06142 -0.12316 0.000001000.00000 79 D33 0.01092 0.06935 0.000001000.00000 80 D34 0.00852 0.06748 0.000001000.00000 81 D35 -0.05220 -0.19967 0.000001000.00000 82 D36 -0.05460 -0.20153 0.000001000.00000 83 D37 -0.06095 -0.15708 0.000001000.00000 84 D38 0.01107 0.03899 0.000001000.00000 85 D39 -0.05370 -0.17000 0.000001000.00000 86 D40 -0.06272 -0.14304 0.000001000.00000 87 D41 0.00930 0.05303 0.000001000.00000 88 D42 -0.05547 -0.15596 0.000001000.00000 RFO step: Lambda0=2.670111501D-03 Lambda=-6.83742968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07901937 RMS(Int)= 0.00282562 Iteration 2 RMS(Cart)= 0.00245177 RMS(Int)= 0.00095665 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00095663 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63812 0.00425 0.00000 -0.01296 -0.01353 2.62459 R2 5.84355 0.00964 0.00000 0.16203 0.16239 6.00594 R3 2.03295 0.00088 0.00000 0.00154 0.00154 2.03449 R4 2.03001 0.00134 0.00000 0.00292 0.00292 2.03293 R5 2.61615 -0.00852 0.00000 0.00954 0.00927 2.62542 R6 2.03337 0.00010 0.00000 -0.00151 -0.00151 2.03186 R7 5.88112 0.00630 0.00000 0.09481 0.09518 5.97631 R8 2.03477 -0.00060 0.00000 -0.00109 -0.00109 2.03367 R9 2.02985 -0.00017 0.00000 0.00020 0.00020 2.03005 R10 2.64112 0.00717 0.00000 -0.01026 -0.01053 2.63060 R11 2.03170 0.00044 0.00000 0.00336 0.00336 2.03506 R12 2.03513 0.00012 0.00000 0.00021 0.00021 2.03534 R13 2.60860 -0.00324 0.00000 0.02347 0.02290 2.63150 R14 2.03343 -0.00015 0.00000 -0.00126 -0.00126 2.03217 R15 2.02986 -0.00045 0.00000 0.00065 0.00065 2.03051 R16 2.03448 -0.00033 0.00000 -0.00111 -0.00111 2.03337 A1 1.01490 0.01147 0.00000 0.02934 0.02927 1.04417 A2 2.07991 -0.00813 0.00000 -0.02394 -0.02383 2.05607 A3 2.06260 0.00051 0.00000 -0.02411 -0.02506 2.03754 A4 2.49566 -0.00507 0.00000 -0.02180 -0.02175 2.47391 A5 1.70568 0.00016 0.00000 0.01765 0.01853 1.72422 A6 1.95612 0.00338 0.00000 0.01564 0.01491 1.97103 A7 2.10669 -0.00606 0.00000 -0.03917 -0.03936 2.06733 A8 2.05921 0.00185 0.00000 0.01606 0.01598 2.07520 A9 2.06006 0.00422 0.00000 0.01771 0.01776 2.07782 A10 0.98369 -0.00300 0.00000 0.07814 0.07989 1.06357 A11 2.07455 0.00250 0.00000 -0.01776 -0.01717 2.05738 A12 2.08025 -0.00127 0.00000 -0.02579 -0.03011 2.05014 A13 2.48258 -0.00014 0.00000 -0.02506 -0.02628 2.45630 A14 1.68429 0.00085 0.00000 0.02587 0.02830 1.71259 A15 1.98556 -0.00041 0.00000 -0.00806 -0.00953 1.97603 A16 1.02389 0.01004 0.00000 -0.00674 -0.00650 1.01739 A17 1.67603 0.00276 0.00000 0.08443 0.08502 1.76105 A18 2.52889 -0.00627 0.00000 -0.06566 -0.06512 2.46377 A19 2.04924 0.00111 0.00000 -0.01126 -0.01203 2.03722 A20 2.05237 -0.00664 0.00000 0.01250 0.01313 2.06550 A21 1.97580 0.00165 0.00000 -0.01973 -0.01967 1.95614 A22 2.09154 -0.00264 0.00000 0.00856 0.00719 2.09873 A23 2.06533 0.00038 0.00000 -0.00459 -0.00387 2.06146 A24 2.06487 0.00288 0.00000 -0.00358 -0.00301 2.06186 A25 1.00319 -0.00556 0.00000 0.02521 0.02575 1.02894 A26 1.67735 0.00276 0.00000 0.08018 0.08225 1.75960 A27 2.46276 0.00078 0.00000 -0.06291 -0.06362 2.39913 A28 2.07836 -0.00090 0.00000 -0.01348 -0.01661 2.06175 A29 2.07648 0.00386 0.00000 0.00838 0.01059 2.08708 A30 1.99292 -0.00224 0.00000 -0.02463 -0.02500 1.96793 D1 0.74737 0.00597 0.00000 -0.04196 -0.04240 0.70497 D2 -2.03033 0.00501 0.00000 -0.02949 -0.02969 -2.06002 D3 3.13627 0.00425 0.00000 -0.05585 -0.05627 3.08000 D4 0.35858 0.00329 0.00000 -0.04338 -0.04356 0.31502 D5 -0.66962 -0.00120 0.00000 -0.10150 -0.10106 -0.77068 D6 2.83587 -0.00216 0.00000 -0.08902 -0.08835 2.74752 D7 3.13419 0.00089 0.00000 -0.02202 -0.02135 3.11284 D8 1.02643 0.00244 0.00000 0.05515 0.05418 1.08061 D9 -1.45324 0.00045 0.00000 0.05203 0.05119 -1.40205 D10 1.43393 -0.00183 0.00000 -0.02757 -0.02637 1.40757 D11 -0.67383 -0.00027 0.00000 0.04961 0.04916 -0.62466 D12 3.12969 -0.00227 0.00000 0.04649 0.04617 -3.10732 D13 -1.08129 -0.00070 0.00000 -0.06728 -0.06624 -1.14753 D14 3.09413 0.00085 0.00000 0.00990 0.00929 3.10342 D15 0.61446 -0.00114 0.00000 0.00678 0.00630 0.62076 D16 -0.73628 0.00092 0.00000 -0.01421 -0.01250 -0.74878 D17 -3.10738 0.00238 0.00000 0.00086 0.00102 -3.10636 D18 0.61691 0.00097 0.00000 0.09897 0.09826 0.71517 D19 2.04124 0.00140 0.00000 -0.02703 -0.02561 2.01563 D20 -0.32986 0.00286 0.00000 -0.01196 -0.01209 -0.34195 D21 -2.88875 0.00145 0.00000 0.08615 0.08515 -2.80360 D22 -3.13819 0.00156 0.00000 -0.05630 -0.05515 3.08984 D23 -1.06935 -0.00099 0.00000 -0.12194 -0.12050 -1.18985 D24 1.49732 -0.00341 0.00000 -0.10252 -0.10111 1.39620 D25 -1.47949 0.00225 0.00000 0.02366 0.02315 -1.45634 D26 0.58936 -0.00030 0.00000 -0.04199 -0.04220 0.54715 D27 -3.12717 -0.00272 0.00000 -0.02257 -0.02282 3.13320 D28 1.03466 0.00292 0.00000 0.01448 0.01355 1.04820 D29 3.10350 0.00037 0.00000 -0.05117 -0.05181 3.05170 D30 -0.61302 -0.00205 0.00000 -0.03175 -0.03242 -0.64544 D31 0.72489 0.00825 0.00000 0.02508 0.02481 0.74970 D32 -2.04132 0.00581 0.00000 0.02473 0.02459 -2.01673 D33 -0.66772 -0.00103 0.00000 -0.09117 -0.09116 -0.75888 D34 2.84926 -0.00346 0.00000 -0.09152 -0.09139 2.75787 D35 -3.12030 0.00395 0.00000 -0.05670 -0.05706 3.10582 D36 0.39668 0.00152 0.00000 -0.05704 -0.05729 0.33939 D37 -0.71963 -0.00122 0.00000 -0.06927 -0.06917 -0.78880 D38 0.63931 -0.00063 0.00000 0.06960 0.06921 0.70852 D39 -3.06871 0.00003 0.00000 0.00510 0.00520 -3.06350 D40 2.04667 0.00068 0.00000 -0.06913 -0.06913 1.97754 D41 -2.87757 0.00127 0.00000 0.06973 0.06925 -2.80832 D42 -0.30240 0.00193 0.00000 0.00523 0.00525 -0.29716 Item Value Threshold Converged? Maximum Force 0.011468 0.000450 NO RMS Force 0.003669 0.000300 NO Maximum Displacement 0.339221 0.001800 NO RMS Displacement 0.079464 0.001200 NO Predicted change in Energy=-2.731589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528058 0.128739 -0.430084 2 6 0 -1.193004 -0.468964 0.777999 3 6 0 -0.184889 0.104390 1.542957 4 6 0 0.216360 -0.152278 -1.583493 5 6 0 1.163253 0.467312 -0.772748 6 6 0 1.517547 -0.097691 0.449706 7 1 0 -2.269671 -0.356128 -1.041630 8 1 0 -1.441006 -1.503756 0.932208 9 1 0 1.345805 1.517061 -0.918135 10 1 0 1.634187 -1.164663 0.499835 11 1 0 2.195888 0.426139 1.100289 12 1 0 -1.619697 1.200606 -0.430876 13 1 0 0.090064 -0.384811 2.461235 14 1 0 -0.163555 1.176258 1.611265 15 1 0 0.296094 -1.220779 -1.691546 16 1 0 -0.059319 0.328561 -2.506988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388875 0.000000 3 C 2.386962 1.389313 0.000000 4 C 2.110052 2.768256 3.162527 0.000000 5 C 2.734082 2.972099 2.704014 1.392051 0.000000 6 C 3.178209 2.755486 2.033304 2.414532 1.392532 7 H 1.076603 2.117308 3.352385 2.552552 3.540526 8 H 2.128017 1.075212 2.130018 3.301834 3.684311 9 H 3.228734 3.642350 3.224227 2.122508 1.075376 10 H 3.540824 2.924787 2.451048 2.715772 2.122402 11 H 4.037111 3.519896 2.442862 3.384640 2.139228 12 H 1.075778 2.104973 2.675141 2.555372 2.898173 13 H 3.352876 2.118166 1.076174 4.053375 3.512334 14 H 2.669508 2.112073 1.074254 3.480779 2.818961 15 H 2.596154 2.980150 3.528376 1.076907 2.108509 16 H 2.551599 3.565449 4.058088 1.077055 2.126388 6 7 8 9 10 6 C 0.000000 7 H 4.078467 0.000000 8 H 3.311021 2.428945 0.000000 9 H 2.123183 4.073789 4.507263 0.000000 10 H 1.074498 4.274337 3.123898 3.047203 0.000000 11 H 1.076013 5.014078 4.120648 2.446791 1.790727 12 H 3.507606 1.794132 3.033728 3.021882 4.128981 13 H 2.483222 4.223652 2.436008 4.076045 2.615257 14 H 2.407959 3.717767 3.045567 2.965161 3.153896 15 H 2.708918 2.784450 3.159379 3.032462 2.568228 16 H 3.377904 2.738929 4.134552 2.431329 3.760142 11 12 13 14 15 11 H 0.000000 12 H 4.183653 0.000000 13 H 2.635205 3.714988 0.000000 14 H 2.527992 2.508243 1.795469 0.000000 15 H 3.757114 3.335064 4.241094 4.106778 0.000000 16 H 4.255341 2.739614 5.021400 4.205885 1.786538 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 -1.037185 -1.177357 -0.265941 2 6 0 -1.471068 0.020441 0.287231 3 6 0 -0.960544 1.207969 -0.222017 4 6 0 1.002809 -1.221705 0.271437 5 6 0 1.443422 -0.027985 -0.293096 6 6 0 1.022095 1.192373 0.228782 7 1 0 -1.394659 -2.092475 0.174339 8 1 0 -1.888887 0.014091 1.277921 9 1 0 1.803526 -0.049079 -1.306167 10 1 0 0.961298 1.292694 1.296858 11 1 0 1.310621 2.106851 -0.259363 12 1 0 -0.980990 -1.222595 -1.339298 13 1 0 -1.277657 2.129117 0.235234 14 1 0 -0.846268 1.281494 -1.287642 15 1 0 0.994791 -1.274826 1.347004 16 1 0 1.321047 -2.147686 -0.177265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6263665 3.8092512 2.3966114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5320537941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989324 0.002827 -0.013756 0.145057 Ang= 16.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612613036 A.U. after 14 cycles NFock= 14 Conv=0.88D-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 -0.012265050 -0.007258051 0.003546810 2 6 0.011455995 -0.003138196 -0.014252953 3 6 0.002664126 0.001410363 0.009622625 4 6 0.012157398 0.005787404 -0.004035317 5 6 -0.011198537 0.002670560 0.002383103 6 6 -0.001967046 -0.002215037 0.004269866 7 1 0.001531654 -0.000002602 -0.002697770 8 1 0.001932848 -0.000719975 -0.000895077 9 1 -0.001431911 0.001092362 0.001110479 10 1 -0.004932454 -0.001397571 0.002208314 11 1 0.001134616 0.001318033 -0.001962086 12 1 0.010358338 0.000559705 -0.008324717 13 1 0.002463783 0.000342384 0.000379536 14 1 0.003445244 0.000889942 -0.001372392 15 1 -0.012683254 -0.001260646 0.008076381 16 1 -0.002665748 0.001921325 0.001943196 ------------------------------------------------------------------- Cartesian Forces: Max 0.014252953 RMS 0.005630357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014198648 RMS 0.005140873 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17381 0.00321 0.00713 0.00975 0.01548 Eigenvalues --- 0.01674 0.01787 0.01899 0.01978 0.02175 Eigenvalues --- 0.02283 0.02819 0.02842 0.03306 0.03817 Eigenvalues --- 0.04820 0.06370 0.06770 0.07056 0.07137 Eigenvalues --- 0.07249 0.07638 0.08660 0.09995 0.11914 Eigenvalues --- 0.13726 0.14011 0.26504 0.37772 0.37991 Eigenvalues --- 0.38241 0.38304 0.38542 0.38669 0.38699 Eigenvalues --- 0.38761 0.38833 0.38891 0.40117 0.41884 Eigenvalues --- 0.48947 0.555861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 D36 1 0.28249 0.26183 -0.25282 -0.24577 -0.21273 D35 D3 R1 D39 D4 1 -0.21128 -0.18778 -0.17687 -0.16986 -0.16912 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03187 -0.17687 0.00016 -0.17381 2 R2 -0.65895 0.06210 -0.00055 0.00321 3 R3 0.00171 -0.00048 -0.00005 0.00713 4 R4 0.00142 0.00073 0.00048 0.00975 5 R5 -0.02958 0.15635 -0.00017 0.01548 6 R6 0.00000 0.00002 -0.00211 0.01674 7 R7 0.65748 0.02601 -0.00150 0.01787 8 R8 -0.00172 -0.00078 -0.00002 0.01899 9 R9 -0.00144 -0.00304 0.00008 0.01978 10 R10 -0.03400 -0.16414 -0.00123 0.02175 11 R11 -0.00143 -0.00046 0.00174 0.02283 12 R12 -0.00172 -0.00476 -0.00104 0.02819 13 R13 0.03112 0.16443 0.00253 0.02842 14 R14 0.00000 0.00040 0.00280 0.03306 15 R15 0.00142 -0.00259 -0.00108 0.03817 16 R16 0.00171 -0.00026 0.00981 0.04820 17 A1 0.07425 -0.24577 -0.00021 0.06370 18 A2 -0.00414 0.14494 -0.00002 0.06770 19 A3 -0.02028 0.01993 0.00005 0.07056 20 A4 -0.01737 0.03079 -0.00332 0.07137 21 A5 0.01308 -0.04966 0.00441 0.07249 22 A6 -0.01664 0.01677 -0.00162 0.07638 23 A7 -0.00165 -0.00209 0.01401 0.08660 24 A8 0.01045 0.03823 -0.00879 0.09995 25 A9 -0.00883 -0.03963 -0.00757 0.11914 26 A10 -0.07444 0.28249 0.00083 0.13726 27 A11 0.00320 -0.11730 -0.00122 0.14011 28 A12 0.01855 -0.01578 0.03033 0.26504 29 A13 0.01799 -0.08962 0.00433 0.37772 30 A14 -0.01169 0.01925 -0.00129 0.37991 31 A15 0.01703 0.00959 -0.00108 0.38241 32 A16 -0.07635 -0.25282 0.00080 0.38304 33 A17 -0.01316 -0.01868 -0.00046 0.38542 34 A18 0.01747 -0.00141 0.00055 0.38669 35 A19 0.02088 0.04296 0.00054 0.38699 36 A20 0.00533 0.14981 -0.00074 0.38761 37 A21 0.01572 0.00716 0.00054 0.38833 38 A22 0.00133 0.00572 -0.00359 0.38891 39 A23 -0.01000 0.02818 -0.01021 0.40117 40 A24 0.00841 -0.03116 -0.00290 0.41884 41 A25 0.07691 0.26183 0.02528 0.48947 42 A26 0.01057 0.02446 0.01125 0.55586 43 A27 -0.01928 -0.07274 0.000001000.00000 44 A28 -0.01937 -0.02220 0.000001000.00000 45 A29 0.00032 -0.11318 0.000001000.00000 46 A30 -0.01641 0.01020 0.000001000.00000 47 D1 0.06108 -0.14315 0.000001000.00000 48 D2 0.06310 -0.12449 0.000001000.00000 49 D3 0.05363 -0.18778 0.000001000.00000 50 D4 0.05564 -0.16912 0.000001000.00000 51 D5 -0.01025 0.07134 0.000001000.00000 52 D6 -0.00823 0.09000 0.000001000.00000 53 D7 0.00335 -0.07486 0.000001000.00000 54 D8 0.03873 -0.01227 0.000001000.00000 55 D9 0.08768 0.04010 0.000001000.00000 56 D10 -0.08614 -0.00857 0.000001000.00000 57 D11 -0.05075 0.05402 0.000001000.00000 58 D12 -0.00181 0.10639 0.000001000.00000 59 D13 -0.03588 0.00380 0.000001000.00000 60 D14 -0.00050 0.06639 0.000001000.00000 61 D15 0.04845 0.11876 0.000001000.00000 62 D16 0.06010 -0.13515 0.000001000.00000 63 D17 0.05435 -0.11550 0.000001000.00000 64 D18 -0.00966 0.06377 0.000001000.00000 65 D19 0.06231 -0.13677 0.000001000.00000 66 D20 0.05655 -0.11711 0.000001000.00000 67 D21 -0.00745 0.06216 0.000001000.00000 68 D22 -0.00170 -0.09336 0.000001000.00000 69 D23 0.03626 -0.01320 0.000001000.00000 70 D24 0.08737 -0.04590 0.000001000.00000 71 D25 -0.08836 0.07277 0.000001000.00000 72 D26 -0.05039 0.15293 0.000001000.00000 73 D27 0.00072 0.12023 0.000001000.00000 74 D28 -0.03862 -0.02993 0.000001000.00000 75 D29 -0.00066 0.05022 0.000001000.00000 76 D30 0.05045 0.01753 0.000001000.00000 77 D31 -0.06259 -0.12284 0.000001000.00000 78 D32 -0.06359 -0.12430 0.000001000.00000 79 D33 0.00948 0.06655 0.000001000.00000 80 D34 0.00847 0.06509 0.000001000.00000 81 D35 -0.05476 -0.21128 0.000001000.00000 82 D36 -0.05576 -0.21273 0.000001000.00000 83 D37 -0.05899 -0.16047 0.000001000.00000 84 D38 0.01188 0.03764 0.000001000.00000 85 D39 -0.05390 -0.16986 0.000001000.00000 86 D40 -0.06186 -0.14652 0.000001000.00000 87 D41 0.00901 0.05159 0.000001000.00000 88 D42 -0.05677 -0.15591 0.000001000.00000 RFO step: Lambda0=1.563904561D-07 Lambda=-1.11656774D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05903448 RMS(Int)= 0.00142848 Iteration 2 RMS(Cart)= 0.00125606 RMS(Int)= 0.00077826 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00077826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62459 0.00621 0.00000 0.00654 0.00639 2.63099 R2 6.00594 -0.01280 0.00000 -0.05800 -0.05790 5.94804 R3 2.03449 0.00048 0.00000 -0.00002 -0.00002 2.03447 R4 2.03293 -0.00032 0.00000 -0.00164 -0.00164 2.03128 R5 2.62542 0.01420 0.00000 0.00268 0.00252 2.62794 R6 2.03186 0.00012 0.00000 0.00163 0.00163 2.03349 R7 5.97631 -0.01221 0.00000 -0.05555 -0.05536 5.92094 R8 2.03367 0.00080 0.00000 0.00074 0.00074 2.03441 R9 2.03005 0.00087 0.00000 0.00102 0.00102 2.03106 R10 2.63060 -0.00122 0.00000 -0.00364 -0.00380 2.62679 R11 2.03506 -0.00050 0.00000 -0.00342 -0.00342 2.03164 R12 2.03534 -0.00013 0.00000 -0.00198 -0.00198 2.03336 R13 2.63150 0.00599 0.00000 -0.00455 -0.00470 2.62681 R14 2.03217 0.00067 0.00000 0.00125 0.00125 2.03342 R15 2.03051 0.00096 0.00000 0.00068 0.00068 2.03119 R16 2.03337 0.00017 0.00000 0.00015 0.00015 2.03352 A1 1.04417 -0.01091 0.00000 -0.03408 -0.03320 1.01096 A2 2.05607 0.00687 0.00000 0.01590 0.01443 2.07051 A3 2.03754 0.00250 0.00000 0.04074 0.03879 2.07633 A4 2.47391 0.00118 0.00000 -0.01999 -0.02023 2.45368 A5 1.72422 -0.00121 0.00000 -0.01748 -0.01664 1.70758 A6 1.97103 -0.00080 0.00000 0.01209 0.00986 1.98089 A7 2.06733 0.01222 0.00000 0.04411 0.04369 2.11102 A8 2.07520 -0.00631 0.00000 -0.01799 -0.01791 2.05728 A9 2.07782 -0.00555 0.00000 -0.01805 -0.01796 2.05986 A10 1.06357 -0.01298 0.00000 -0.05819 -0.05748 1.00609 A11 2.05738 0.00662 0.00000 0.01685 0.01578 2.07316 A12 2.05014 0.00234 0.00000 0.03210 0.03064 2.08078 A13 2.45630 0.00320 0.00000 -0.00829 -0.00854 2.44777 A14 1.71259 0.00105 0.00000 0.00466 0.00583 1.71842 A15 1.97603 -0.00276 0.00000 0.00007 -0.00086 1.97517 A16 1.01739 -0.00754 0.00000 -0.01347 -0.01283 1.00456 A17 1.76105 -0.00436 0.00000 -0.03059 -0.03090 1.73016 A18 2.46377 0.00165 0.00000 -0.03380 -0.03422 2.42954 A19 2.03722 0.00257 0.00000 0.03694 0.03526 2.07247 A20 2.06550 0.00421 0.00000 0.01622 0.01520 2.08070 A21 1.95614 0.00147 0.00000 0.02520 0.02149 1.97762 A22 2.09873 0.00629 0.00000 0.00766 0.00748 2.10621 A23 2.06146 -0.00362 0.00000 -0.00253 -0.00254 2.05893 A24 2.06186 -0.00317 0.00000 -0.00260 -0.00253 2.05933 A25 1.02894 -0.00906 0.00000 -0.03661 -0.03635 0.99260 A26 1.75960 -0.00243 0.00000 -0.02616 -0.02543 1.73417 A27 2.39913 0.00524 0.00000 0.02784 0.02738 2.42651 A28 2.06175 0.00243 0.00000 0.01835 0.01706 2.07881 A29 2.08708 0.00249 0.00000 -0.00474 -0.00372 2.08335 A30 1.96793 -0.00083 0.00000 0.00882 0.00844 1.97637 D1 0.70497 -0.00103 0.00000 0.03352 0.03336 0.73833 D2 -2.06002 -0.00084 0.00000 0.01422 0.01393 -2.04609 D3 3.08000 -0.00336 0.00000 0.00023 -0.00018 3.07983 D4 0.31502 -0.00316 0.00000 -0.01907 -0.01961 0.29540 D5 -0.77068 0.00824 0.00000 0.10089 0.10190 -0.66878 D6 2.74752 0.00843 0.00000 0.08159 0.08246 2.82999 D7 3.11284 0.00274 0.00000 0.02662 0.02730 3.14014 D8 1.08061 -0.00228 0.00000 -0.01310 -0.01321 1.06740 D9 -1.40205 -0.00449 0.00000 -0.02794 -0.02810 -1.43015 D10 1.40757 0.00489 0.00000 0.03274 0.03335 1.44092 D11 -0.62466 -0.00014 0.00000 -0.00699 -0.00716 -0.63182 D12 -3.10732 -0.00235 0.00000 -0.02183 -0.02205 -3.12937 D13 -1.14753 0.00755 0.00000 0.08771 0.08810 -1.05943 D14 3.10342 0.00252 0.00000 0.04798 0.04760 -3.13217 D15 0.62076 0.00031 0.00000 0.03314 0.03271 0.65347 D16 -0.74878 0.00354 0.00000 -0.00484 -0.00453 -0.75331 D17 -3.10636 0.00402 0.00000 0.02027 0.02027 -3.08609 D18 0.71517 -0.00411 0.00000 -0.05247 -0.05317 0.66201 D19 2.01563 0.00319 0.00000 0.01453 0.01497 2.03060 D20 -0.34195 0.00367 0.00000 0.03963 0.03977 -0.30218 D21 -2.80360 -0.00446 0.00000 -0.03310 -0.03367 -2.83727 D22 3.08984 0.00120 0.00000 0.01738 0.01704 3.10688 D23 -1.18985 0.00736 0.00000 0.07997 0.07928 -1.11057 D24 1.39620 0.00384 0.00000 -0.00961 -0.00935 1.38685 D25 -1.45634 -0.00411 0.00000 -0.01911 -0.01911 -1.47545 D26 0.54715 0.00204 0.00000 0.04348 0.04313 0.59028 D27 3.13320 -0.00148 0.00000 -0.04610 -0.04550 3.08770 D28 1.04820 -0.00250 0.00000 -0.02413 -0.02424 1.02397 D29 3.05170 0.00365 0.00000 0.03846 0.03800 3.08970 D30 -0.64544 0.00013 0.00000 -0.05112 -0.05063 -0.69607 D31 0.74970 -0.00475 0.00000 0.01241 0.01196 0.76166 D32 -2.01673 -0.00253 0.00000 0.00557 0.00536 -2.01137 D33 -0.75888 0.00666 0.00000 0.08335 0.08435 -0.67454 D34 2.75787 0.00887 0.00000 0.07651 0.07775 2.83562 D35 3.10582 -0.00530 0.00000 -0.03499 -0.03608 3.06974 D36 0.33939 -0.00309 0.00000 -0.04184 -0.04268 0.29671 D37 -0.78880 0.00700 0.00000 0.01587 0.01670 -0.77211 D38 0.70852 -0.00300 0.00000 -0.05128 -0.05134 0.65717 D39 -3.06350 0.00364 0.00000 -0.01018 -0.00999 -3.07349 D40 1.97754 0.00469 0.00000 0.02273 0.02330 2.00084 D41 -2.80832 -0.00530 0.00000 -0.04442 -0.04474 -2.85306 D42 -0.29716 0.00134 0.00000 -0.00332 -0.00339 -0.30054 Item Value Threshold Converged? Maximum Force 0.014199 0.000450 NO RMS Force 0.005141 0.000300 NO Maximum Displacement 0.221217 0.001800 NO RMS Displacement 0.059203 0.001200 NO Predicted change in Energy=-6.145470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492406 0.117298 -0.474415 2 6 0 -1.139759 -0.461625 0.741673 3 6 0 -0.167996 0.114186 1.552853 4 6 0 0.174783 -0.141270 -1.551075 5 6 0 1.126798 0.470062 -0.743518 6 6 0 1.503326 -0.101775 0.466216 7 1 0 -2.207200 -0.390224 -1.099349 8 1 0 -1.368802 -1.502749 0.888429 9 1 0 1.305866 1.521980 -0.882309 10 1 0 1.587070 -1.171128 0.535466 11 1 0 2.194862 0.420448 1.104208 12 1 0 -1.545946 1.188558 -0.544868 13 1 0 0.114539 -0.390152 2.461041 14 1 0 -0.116063 1.184945 1.630041 15 1 0 0.179031 -1.213111 -1.634607 16 1 0 -0.148104 0.354557 -2.449793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392257 0.000000 3 C 2.421546 1.390646 0.000000 4 C 2.001393 2.662206 3.133229 0.000000 5 C 2.656518 2.865504 2.660161 1.390039 0.000000 6 C 3.147568 2.681653 2.005177 2.415791 1.390045 7 H 1.076593 2.129293 3.383335 2.437186 3.461538 8 H 2.120654 1.076075 2.120819 3.191780 3.575368 9 H 3.157505 3.543034 3.175558 2.119670 1.076040 10 H 3.487559 2.825156 2.401534 2.721913 2.130998 11 H 4.022424 3.468311 2.424495 3.383308 2.134787 12 H 1.074908 2.131497 2.730102 2.396206 2.774754 13 H 3.384772 2.129460 1.076564 4.020280 3.468982 14 H 2.731835 2.132685 1.074793 3.458748 2.773003 15 H 2.430994 2.819688 3.470165 1.075099 2.127292 16 H 2.401158 3.440201 4.009906 1.076009 2.133094 6 7 8 9 10 6 C 0.000000 7 H 4.037597 0.000000 8 H 3.223369 2.427320 0.000000 9 H 2.119927 4.005654 4.408895 0.000000 10 H 1.074860 4.204629 2.995285 3.056467 0.000000 11 H 1.076092 4.989088 4.055237 2.439249 1.796105 12 H 3.461980 1.799238 3.054318 2.890998 4.068295 13 H 2.447697 4.250512 2.431313 4.031563 2.546785 14 H 2.373302 3.782007 3.056639 2.906438 3.106419 15 H 2.720713 2.580260 2.974120 3.052284 2.587190 16 H 3.382095 2.572601 4.010414 2.435963 3.774959 11 12 13 14 15 11 H 0.000000 12 H 4.159699 0.000000 13 H 2.612626 3.779554 0.000000 14 H 2.490248 2.602846 1.795736 0.000000 15 H 3.772691 3.151363 4.178009 4.061487 0.000000 16 H 4.257318 2.505645 4.973919 4.163607 1.796977 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 -1.078575 -1.111605 -0.260541 2 6 0 -1.404807 0.133380 0.270465 3 6 0 -0.843594 1.298434 -0.240989 4 6 0 0.843395 -1.292426 0.267578 5 6 0 1.393786 -0.139960 -0.281148 6 6 0 1.092412 1.110401 0.246106 7 1 0 -1.489954 -1.993069 0.200805 8 1 0 -1.815851 0.164318 1.264458 9 1 0 1.758763 -0.187043 -1.292304 10 1 0 0.987747 1.217624 1.310471 11 1 0 1.479397 1.992576 -0.233460 12 1 0 -0.946565 -1.205925 -1.323134 13 1 0 -1.080249 2.237556 0.229154 14 1 0 -0.686586 1.383809 -1.300818 15 1 0 0.738494 -1.357409 1.335571 16 1 0 1.039101 -2.241777 -0.199569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695872 4.0796333 2.4810287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9800624766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999154 0.000240 0.005548 0.040758 Ang= 4.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618659128 A.U. after 14 cycles NFock= 14 Conv=0.16D-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 0.000143250 -0.003072550 0.001821425 2 6 0.000107072 -0.001307298 0.000906793 3 6 -0.002928267 0.000526924 0.001439403 4 6 -0.000745368 0.002342909 -0.001837695 5 6 0.002792771 0.001775869 0.000255676 6 6 0.000793363 -0.000453638 -0.001279149 7 1 -0.000619123 0.000241266 0.000721585 8 1 0.000893698 -0.000161010 -0.000427862 9 1 -0.000546323 0.000192976 0.000465573 10 1 -0.002063925 -0.000137759 0.000077229 11 1 0.001042557 0.000579491 -0.001592909 12 1 0.001983721 -0.000235884 -0.000745798 13 1 -0.000375592 -0.000386604 -0.000209149 14 1 -0.000306095 -0.000042210 -0.001087817 15 1 -0.003204196 -0.000051645 0.002779520 16 1 0.003032454 0.000189162 -0.001286826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204196 RMS 0.001406590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003000985 RMS 0.001214475 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17270 -0.00014 0.00711 0.01026 0.01549 Eigenvalues --- 0.01687 0.01793 0.01953 0.01988 0.02154 Eigenvalues --- 0.02337 0.02757 0.02842 0.03741 0.04296 Eigenvalues --- 0.05305 0.06397 0.06800 0.07073 0.07106 Eigenvalues --- 0.07246 0.07909 0.09993 0.10519 0.11997 Eigenvalues --- 0.13791 0.14097 0.26867 0.37779 0.37996 Eigenvalues --- 0.38246 0.38308 0.38544 0.38672 0.38702 Eigenvalues --- 0.38765 0.38833 0.38905 0.40168 0.41935 Eigenvalues --- 0.50463 0.558371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 D35 1 0.28523 0.26873 -0.24870 -0.23967 -0.20495 D36 D3 R1 D39 D4 1 -0.20438 -0.18762 -0.18140 -0.17019 -0.16548 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 0.7679 Tangent TS vect // Eig F Eigenval 1 R1 0.03207 -0.01136 -0.00116 0.03741 2 R2 -0.66054 -0.43294 -0.00103 -0.00014 3 R3 0.00171 -0.00104 -0.00003 0.00711 4 R4 0.00142 0.00391 -0.00082 0.01026 5 R5 -0.03153 0.02558 -0.00014 0.01549 6 R6 0.00000 0.00191 -0.00201 0.01687 7 R7 0.65890 0.53133 0.00111 0.01793 8 R8 -0.00172 -0.00192 0.00046 0.01953 9 R9 -0.00143 -0.00328 0.00027 0.01988 10 R10 -0.03333 -0.00030 -0.00168 0.02154 11 R11 -0.00143 -0.00262 0.00243 0.02337 12 R12 -0.00172 -0.00035 0.00193 0.02757 13 R13 0.03279 -0.03850 -0.00037 0.02842 14 R14 0.00000 0.00077 -0.00217 -0.17270 15 R15 0.00142 0.00113 0.00443 0.04296 16 R16 0.00171 -0.00097 0.00150 0.05305 17 A1 0.07164 0.05019 -0.00005 0.06397 18 A2 -0.00141 0.06032 -0.00015 0.06800 19 A3 -0.01586 0.01988 -0.00109 0.07073 20 A4 -0.01592 -0.15323 -0.00192 0.07106 21 A5 0.00919 0.10687 0.00194 0.07246 22 A6 -0.01611 -0.05210 0.00299 0.07909 23 A7 -0.00063 0.02298 -0.00032 0.09993 24 A8 0.00909 -0.01359 0.00527 0.10519 25 A9 -0.00855 -0.02816 0.00032 0.11997 26 A10 -0.07212 -0.05871 -0.00054 0.13791 27 A11 0.00151 -0.04907 -0.00068 0.14097 28 A12 0.01579 0.03892 -0.00033 0.26867 29 A13 0.01616 -0.00394 0.00061 0.37779 30 A14 -0.00900 0.04056 -0.00001 0.37996 31 A15 0.01589 0.01281 0.00022 0.38246 32 A16 -0.07417 -0.13368 0.00033 0.38308 33 A17 -0.00992 0.05283 -0.00007 0.38544 34 A18 0.01781 -0.01490 0.00027 0.38672 35 A19 0.01603 0.00863 -0.00015 0.38702 36 A20 0.00141 -0.08593 0.00023 0.38765 37 A21 0.01584 0.08013 0.00000 0.38833 38 A22 0.00075 0.05436 0.00037 0.38905 39 A23 -0.00937 -0.03202 -0.00079 0.40168 40 A24 0.00851 0.00720 0.00002 0.41935 41 A25 0.07370 -0.00340 -0.00537 0.50463 42 A26 0.00935 0.08829 -0.00229 0.55837 43 A27 -0.01727 -0.05948 0.000001000.00000 44 A28 -0.01567 -0.00037 0.000001000.00000 45 A29 -0.00100 0.03187 0.000001000.00000 46 A30 -0.01564 -0.04245 0.000001000.00000 47 D1 0.06024 0.02841 0.000001000.00000 48 D2 0.06220 0.09306 0.000001000.00000 49 D3 0.05270 -0.16700 0.000001000.00000 50 D4 0.05465 -0.10234 0.000001000.00000 51 D5 -0.01134 -0.13524 0.000001000.00000 52 D6 -0.00938 -0.07058 0.000001000.00000 53 D7 0.00109 0.04096 0.000001000.00000 54 D8 0.03865 0.09856 0.000001000.00000 55 D9 0.08689 0.11784 0.000001000.00000 56 D10 -0.08625 -0.18854 0.000001000.00000 57 D11 -0.04869 -0.13094 0.000001000.00000 58 D12 -0.00045 -0.11166 0.000001000.00000 59 D13 -0.03774 -0.01363 0.000001000.00000 60 D14 -0.00019 0.04398 0.000001000.00000 61 D15 0.04805 0.06326 0.000001000.00000 62 D16 0.06103 0.03708 0.000001000.00000 63 D17 0.05344 0.03363 0.000001000.00000 64 D18 -0.01070 0.02472 0.000001000.00000 65 D19 0.06258 -0.02476 0.000001000.00000 66 D20 0.05498 -0.02821 0.000001000.00000 67 D21 -0.00916 -0.03712 0.000001000.00000 68 D22 0.00064 -0.06629 0.000001000.00000 69 D23 0.03802 -0.06811 0.000001000.00000 70 D24 0.08655 0.20811 0.000001000.00000 71 D25 -0.08613 -0.21100 0.000001000.00000 72 D26 -0.04876 -0.21281 0.000001000.00000 73 D27 -0.00022 0.06341 0.000001000.00000 74 D28 -0.03745 -0.09774 0.000001000.00000 75 D29 -0.00008 -0.09955 0.000001000.00000 76 D30 0.04846 0.17666 0.000001000.00000 77 D31 -0.06202 0.05368 0.000001000.00000 78 D32 -0.06342 -0.03641 0.000001000.00000 79 D33 0.01024 0.07422 0.000001000.00000 80 D34 0.00885 -0.01587 0.000001000.00000 81 D35 -0.05439 0.04216 0.000001000.00000 82 D36 -0.05578 -0.04793 0.000001000.00000 83 D37 -0.06101 -0.15082 0.000001000.00000 84 D38 0.01161 -0.03252 0.000001000.00000 85 D39 -0.05313 -0.06663 0.000001000.00000 86 D40 -0.06328 -0.06875 0.000001000.00000 87 D41 0.00933 0.04955 0.000001000.00000 88 D42 -0.05541 0.01544 0.000001000.00000 RFO step: Lambda0=3.744727359D-02 Lambda=-2.31355105D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.012 Iteration 1 RMS(Cart)= 0.04535474 RMS(Int)= 0.00157813 Iteration 2 RMS(Cart)= 0.00189340 RMS(Int)= 0.00062044 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00062044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63099 -0.00263 0.00000 -0.00331 -0.00328 2.62771 R2 5.94804 0.00079 0.00000 -0.16973 -0.17028 5.77776 R3 2.03447 -0.00012 0.00000 -0.00039 -0.00039 2.03408 R4 2.03128 -0.00029 0.00000 0.00146 0.00146 2.03274 R5 2.62794 -0.00286 0.00000 0.00899 0.00932 2.63726 R6 2.03349 -0.00009 0.00000 0.00076 0.00076 2.03424 R7 5.92094 0.00234 0.00000 0.21007 0.21029 6.13123 R8 2.03441 -0.00009 0.00000 -0.00072 -0.00072 2.03370 R9 2.03106 -0.00013 0.00000 -0.00132 -0.00132 2.02975 R10 2.62679 -0.00066 0.00000 0.00091 0.00121 2.62800 R11 2.03164 -0.00018 0.00000 -0.00109 -0.00109 2.03055 R12 2.03336 0.00025 0.00000 -0.00015 -0.00015 2.03321 R13 2.62681 -0.00192 0.00000 -0.01608 -0.01602 2.61079 R14 2.03342 0.00004 0.00000 0.00027 0.00027 2.03369 R15 2.03119 -0.00002 0.00000 0.00043 0.00043 2.03162 R16 2.03352 0.00001 0.00000 -0.00039 -0.00039 2.03313 A1 1.01096 0.00245 0.00000 0.02187 0.02233 1.03330 A2 2.07051 -0.00159 0.00000 0.02224 0.02481 2.09532 A3 2.07633 0.00031 0.00000 0.00814 0.00710 2.08342 A4 2.45368 0.00010 0.00000 -0.05975 -0.06064 2.39304 A5 1.70758 -0.00145 0.00000 0.04105 0.04063 1.74821 A6 1.98089 0.00084 0.00000 -0.02014 -0.02150 1.95939 A7 2.11102 0.00025 0.00000 0.00973 0.00985 2.12087 A8 2.05728 -0.00030 0.00000 -0.00572 -0.00585 2.05143 A9 2.05986 -0.00001 0.00000 -0.01100 -0.01122 2.04864 A10 1.00609 0.00107 0.00000 -0.02466 -0.02428 0.98181 A11 2.07316 -0.00152 0.00000 -0.01906 -0.01920 2.05396 A12 2.08078 0.00058 0.00000 0.01585 0.01584 2.09662 A13 2.44777 0.00050 0.00000 -0.00063 -0.00140 2.44636 A14 1.71842 -0.00126 0.00000 0.01518 0.01514 1.73355 A15 1.97517 0.00084 0.00000 0.00521 0.00519 1.98036 A16 1.00456 0.00288 0.00000 -0.04965 -0.04898 0.95559 A17 1.73016 -0.00300 0.00000 0.01915 0.01868 1.74883 A18 2.42954 0.00147 0.00000 -0.00633 -0.00926 2.42028 A19 2.07247 -0.00013 0.00000 0.00329 0.00313 2.07560 A20 2.08070 -0.00152 0.00000 -0.03380 -0.03433 2.04638 A21 1.97762 0.00105 0.00000 0.03174 0.03160 2.00922 A22 2.10621 -0.00037 0.00000 0.02055 0.02071 2.12691 A23 2.05893 -0.00010 0.00000 -0.01239 -0.01284 2.04609 A24 2.05933 0.00039 0.00000 0.00335 0.00311 2.06244 A25 0.99260 0.00202 0.00000 -0.00203 -0.00186 0.99074 A26 1.73417 -0.00263 0.00000 0.03296 0.03304 1.76721 A27 2.42651 0.00148 0.00000 -0.02225 -0.02226 2.40425 A28 2.07881 0.00003 0.00000 -0.00036 -0.00050 2.07831 A29 2.08335 -0.00159 0.00000 0.01313 0.01329 2.09664 A30 1.97637 0.00113 0.00000 -0.01625 -0.01625 1.96012 D1 0.73833 0.00003 0.00000 0.01172 0.01138 0.74971 D2 -2.04609 0.00023 0.00000 0.03590 0.03571 -2.01038 D3 3.07983 0.00107 0.00000 -0.06368 -0.06408 3.01574 D4 0.29540 0.00127 0.00000 -0.03950 -0.03975 0.25565 D5 -0.66878 0.00058 0.00000 -0.05250 -0.05245 -0.72123 D6 2.82999 0.00079 0.00000 -0.02832 -0.02812 2.80187 D7 3.14014 0.00066 0.00000 0.01711 0.01617 -3.12688 D8 1.06740 -0.00076 0.00000 0.03875 0.03779 1.10519 D9 -1.43015 -0.00046 0.00000 0.04699 0.04604 -1.38412 D10 1.44092 0.00050 0.00000 -0.07291 -0.07208 1.36884 D11 -0.63182 -0.00091 0.00000 -0.05127 -0.05045 -0.68227 D12 -3.12937 -0.00061 0.00000 -0.04303 -0.04221 3.11160 D13 -1.05943 0.00148 0.00000 -0.00377 -0.00372 -1.06315 D14 -3.13217 0.00006 0.00000 0.01788 0.01791 -3.11426 D15 0.65347 0.00036 0.00000 0.02612 0.02615 0.67962 D16 -0.75331 0.00135 0.00000 0.01609 0.01644 -0.73687 D17 -3.08609 0.00004 0.00000 0.01397 0.01362 -3.07247 D18 0.66201 -0.00007 0.00000 0.00874 0.00880 0.67081 D19 2.03060 0.00108 0.00000 -0.00707 -0.00680 2.02380 D20 -0.30218 -0.00022 0.00000 -0.00920 -0.00962 -0.31180 D21 -2.83727 -0.00034 0.00000 -0.01442 -0.01444 -2.85171 D22 3.10688 0.00128 0.00000 -0.02566 -0.02537 3.08152 D23 -1.11057 0.00257 0.00000 -0.02593 -0.02584 -1.13640 D24 1.38685 0.00131 0.00000 0.07890 0.07849 1.46534 D25 -1.47545 -0.00023 0.00000 -0.08441 -0.08402 -1.55947 D26 0.59028 0.00106 0.00000 -0.08468 -0.08449 0.50579 D27 3.08770 -0.00021 0.00000 0.02015 0.01983 3.10753 D28 1.02397 -0.00003 0.00000 -0.03947 -0.03917 0.98479 D29 3.08970 0.00127 0.00000 -0.03973 -0.03964 3.05006 D30 -0.69607 0.00000 0.00000 0.06509 0.06468 -0.63139 D31 0.76166 -0.00099 0.00000 0.02082 0.02037 0.78203 D32 -2.01137 -0.00085 0.00000 -0.01441 -0.01500 -2.02637 D33 -0.67454 0.00112 0.00000 0.02915 0.02899 -0.64555 D34 2.83562 0.00126 0.00000 -0.00608 -0.00638 2.82924 D35 3.06974 0.00182 0.00000 0.01624 0.01777 3.08751 D36 0.29671 0.00195 0.00000 -0.01899 -0.01760 0.27912 D37 -0.77211 0.00222 0.00000 -0.05698 -0.05733 -0.82943 D38 0.65717 -0.00006 0.00000 -0.01315 -0.01339 0.64379 D39 -3.07349 -0.00049 0.00000 -0.02491 -0.02513 -3.09862 D40 2.00084 0.00199 0.00000 -0.02498 -0.02486 1.97598 D41 -2.85306 -0.00029 0.00000 0.01885 0.01908 -2.83398 D42 -0.30054 -0.00073 0.00000 0.00709 0.00734 -0.29320 Item Value Threshold Converged? Maximum Force 0.003001 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.175459 0.001800 NO RMS Displacement 0.046232 0.001200 NO Predicted change in Energy= 3.261712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452651 0.123799 -0.451951 2 6 0 -1.128800 -0.440258 0.777080 3 6 0 -0.162595 0.127791 1.608587 4 6 0 0.170961 -0.162685 -1.605631 5 6 0 1.081530 0.457572 -0.757025 6 6 0 1.461126 -0.108597 0.444681 7 1 0 -2.114351 -0.393694 -1.124979 8 1 0 -1.355096 -1.482741 0.921365 9 1 0 1.244353 1.512302 -0.895614 10 1 0 1.577316 -1.175631 0.505965 11 1 0 2.137428 0.414023 1.098144 12 1 0 -1.541037 1.192615 -0.535043 13 1 0 0.086112 -0.394919 2.515833 14 1 0 -0.086639 1.195655 1.695649 15 1 0 0.193049 -1.232939 -1.698707 16 1 0 -0.110706 0.367706 -2.498362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390524 0.000000 3 C 2.431066 1.395577 0.000000 4 C 2.012254 2.728321 3.244508 0.000000 5 C 2.574208 2.836394 2.693088 1.390679 0.000000 6 C 3.057458 2.632147 2.011722 2.423062 1.381570 7 H 1.076388 2.142733 3.399070 2.346708 3.327717 8 H 2.115770 1.076475 2.118524 3.233745 3.538213 9 H 3.065715 3.498892 3.188636 2.112315 1.076185 10 H 3.433194 2.817328 2.437616 2.731800 2.123275 11 H 3.921185 3.391330 2.373307 3.392637 2.135057 12 H 1.075678 2.134919 2.762083 2.431858 2.732659 13 H 3.382987 2.121633 1.076185 4.128873 3.525506 14 H 2.761712 2.146178 1.074097 3.579092 2.815137 15 H 2.470519 2.916358 3.593920 1.074521 2.129317 16 H 2.459290 3.523896 4.114278 1.075928 2.112288 6 7 8 9 10 6 C 0.000000 7 H 3.915245 0.000000 8 H 3.169637 2.439265 0.000000 9 H 2.114402 3.868633 4.362204 0.000000 10 H 1.075089 4.110937 2.977569 3.049634 0.000000 11 H 1.075886 4.865419 3.978276 2.445173 1.786449 12 H 3.415552 1.786921 3.051758 2.826767 4.051717 13 H 2.502461 4.254121 2.408892 4.076393 2.621596 14 H 2.379406 3.820155 3.063054 2.930265 3.131628 15 H 2.732448 2.521426 3.053511 3.047383 2.603854 16 H 3.370315 2.545684 4.082548 2.390624 3.775883 11 12 13 14 15 11 H 0.000000 12 H 4.099343 0.000000 13 H 2.621473 3.804697 0.000000 14 H 2.431961 2.662944 1.797907 0.000000 15 H 3.783578 3.200700 4.298378 4.183055 0.000000 16 H 4.241593 2.565335 5.075676 4.275022 1.814878 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 0.009842 -1.501092 -0.261577 2 6 0 -1.109245 -0.870473 0.270890 3 6 0 -1.564899 0.350699 -0.227860 4 6 0 1.566952 -0.339762 0.263673 5 6 0 1.082793 0.838625 -0.293986 6 6 0 0.006127 1.513564 0.248215 7 1 0 0.409723 -2.380663 0.212830 8 1 0 -1.400442 -1.135692 1.272719 9 1 0 1.350678 1.046520 -1.315354 10 1 0 -0.106125 1.545483 1.316951 11 1 0 -0.370372 2.401477 -0.228638 12 1 0 0.151265 -1.513142 -1.327850 13 1 0 -2.396941 0.815696 0.271800 14 1 0 -1.536394 0.546257 -1.283620 15 1 0 1.573181 -0.444423 1.333066 16 1 0 2.376008 -0.830880 -0.248042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192155 4.0348740 2.4816947 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9645817362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.925525 -0.003321 -0.006232 -0.378620 Ang= -44.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724650. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614236287 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.008487063 -0.003830018 -0.007042144 2 6 -0.000514868 -0.002821629 -0.000562469 3 6 -0.009065080 -0.003504658 -0.008626580 4 6 0.007026342 0.010118952 0.011105081 5 6 0.009445783 0.004229431 -0.006456715 6 6 0.008624540 -0.002208139 0.009586996 7 1 -0.006587842 -0.000866944 0.006436210 8 1 0.001054223 -0.000047390 -0.000141660 9 1 -0.000779854 0.000421593 0.001146294 10 1 -0.004666651 -0.000759347 0.000818893 11 1 0.003564077 0.001783011 -0.004427189 12 1 0.005529522 -0.000164946 -0.001019397 13 1 0.003151763 -0.000178866 -0.000797845 14 1 -0.000660858 0.000447724 -0.001850225 15 1 -0.005662580 -0.000105717 0.002619181 16 1 -0.001971455 -0.002513055 -0.000788431 ------------------------------------------------------------------- Cartesian Forces: Max 0.011105081 RMS 0.004899289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013998431 RMS 0.003106524 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17374 -0.00689 0.00711 0.00970 0.01495 Eigenvalues --- 0.01660 0.01790 0.01958 0.01978 0.02163 Eigenvalues --- 0.02429 0.02782 0.02833 0.04453 0.04716 Eigenvalues --- 0.05169 0.06408 0.06852 0.07086 0.07229 Eigenvalues --- 0.07318 0.08278 0.10008 0.11803 0.12087 Eigenvalues --- 0.13915 0.14126 0.27072 0.37785 0.38000 Eigenvalues --- 0.38246 0.38311 0.38544 0.38673 0.38703 Eigenvalues --- 0.38767 0.38835 0.38915 0.40173 0.42044 Eigenvalues --- 0.50787 0.559711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A25 A16 A1 D36 1 0.27808 0.26322 -0.26103 -0.24146 -0.21217 D35 D3 R1 D4 D39 1 -0.20796 -0.20054 -0.18140 -0.17839 -0.17168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03139 -0.18140 0.00021 -0.17374 2 R2 -0.64867 0.04302 -0.00090 -0.00689 3 R3 0.00178 -0.00058 0.00051 0.00711 4 R4 0.00151 0.00083 -0.00146 0.00970 5 R5 -0.03125 0.15883 0.00143 0.01495 6 R6 0.00001 0.00002 -0.00143 0.01660 7 R7 0.67095 0.05708 0.00109 0.01790 8 R8 -0.00166 -0.00092 0.00016 0.01958 9 R9 -0.00132 -0.00333 0.00058 0.01978 10 R10 -0.03523 -0.16290 0.00059 0.02163 11 R11 -0.00133 -0.00053 0.00112 0.02429 12 R12 -0.00165 -0.00443 -0.00087 0.02782 13 R13 0.03419 0.15930 0.00189 0.02833 14 R14 0.00001 0.00043 0.00526 0.04453 15 R15 0.00152 -0.00261 -0.01334 0.04716 16 R16 0.00179 -0.00034 0.00593 0.05169 17 A1 0.07446 -0.24146 -0.00014 0.06408 18 A2 0.00164 0.12949 0.00233 0.06852 19 A3 -0.01715 0.01436 -0.00066 0.07086 20 A4 -0.02027 0.02857 0.00361 0.07229 21 A5 0.00961 -0.03307 -0.00431 0.07318 22 A6 -0.01648 0.00121 0.00927 0.08278 23 A7 -0.00226 -0.00745 -0.00198 0.10008 24 A8 0.01134 0.03804 0.01817 0.11803 25 A9 -0.00761 -0.03563 -0.00150 0.12087 26 A10 -0.06758 0.27808 0.00056 0.13915 27 A11 -0.00056 -0.12127 -0.00225 0.14126 28 A12 0.01667 -0.00588 -0.00174 0.27072 29 A13 0.01289 -0.07476 0.00112 0.37785 30 A14 -0.00921 0.00515 -0.00051 0.38000 31 A15 0.01624 0.01729 0.00000 0.38246 32 A16 -0.07100 -0.26103 0.00090 0.38311 33 A17 -0.01086 -0.00964 0.00027 0.38544 34 A18 0.01398 0.00472 0.00052 0.38673 35 A19 0.01612 0.02605 -0.00050 0.38703 36 A20 0.00128 0.13422 0.00047 0.38767 37 A21 0.01524 -0.00042 0.00072 0.38835 38 A22 -0.00011 0.01052 0.00102 0.38915 39 A23 -0.00662 0.02497 -0.00148 0.40173 40 A24 0.00788 -0.03244 -0.00191 0.42044 41 A25 0.07805 0.26322 -0.00937 0.50787 42 A26 0.00981 0.02397 -0.00523 0.55971 43 A27 -0.02031 -0.07457 0.000001000.00000 44 A28 -0.01539 -0.01916 0.000001000.00000 45 A29 -0.00290 -0.11202 0.000001000.00000 46 A30 -0.01471 0.01151 0.000001000.00000 47 D1 0.06673 -0.13470 0.000001000.00000 48 D2 0.06393 -0.11256 0.000001000.00000 49 D3 0.06117 -0.20054 0.000001000.00000 50 D4 0.05837 -0.17839 0.000001000.00000 51 D5 -0.00378 0.06941 0.000001000.00000 52 D6 -0.00658 0.09155 0.000001000.00000 53 D7 -0.00001 -0.07131 0.000001000.00000 54 D8 0.03384 -0.00227 0.000001000.00000 55 D9 0.08342 0.05335 0.000001000.00000 56 D10 -0.08238 -0.02246 0.000001000.00000 57 D11 -0.04853 0.04658 0.000001000.00000 58 D12 0.00106 0.10219 0.000001000.00000 59 D13 -0.03434 -0.00715 0.000001000.00000 60 D14 -0.00049 0.06189 0.000001000.00000 61 D15 0.04909 0.11750 0.000001000.00000 62 D16 0.05504 -0.12783 0.000001000.00000 63 D17 0.04508 -0.11285 0.000001000.00000 64 D18 -0.01782 0.07799 0.000001000.00000 65 D19 0.06178 -0.13460 0.000001000.00000 66 D20 0.05182 -0.11962 0.000001000.00000 67 D21 -0.01108 0.07122 0.000001000.00000 68 D22 0.00097 -0.10531 0.000001000.00000 69 D23 0.04112 -0.02018 0.000001000.00000 70 D24 0.08657 -0.03495 0.000001000.00000 71 D25 -0.08548 0.05714 0.000001000.00000 72 D26 -0.04533 0.14227 0.000001000.00000 73 D27 0.00012 0.12750 0.000001000.00000 74 D28 -0.03896 -0.03962 0.000001000.00000 75 D29 0.00119 0.04551 0.000001000.00000 76 D30 0.04664 0.03074 0.000001000.00000 77 D31 -0.05831 -0.13385 0.000001000.00000 78 D32 -0.06363 -0.13805 0.000001000.00000 79 D33 0.01647 0.07257 0.000001000.00000 80 D34 0.01115 0.06836 0.000001000.00000 81 D35 -0.04575 -0.20796 0.000001000.00000 82 D36 -0.05107 -0.21217 0.000001000.00000 83 D37 -0.06822 -0.16624 0.000001000.00000 84 D38 0.00459 0.04368 0.000001000.00000 85 D39 -0.06085 -0.17168 0.000001000.00000 86 D40 -0.06551 -0.15143 0.000001000.00000 87 D41 0.00729 0.05849 0.000001000.00000 88 D42 -0.05814 -0.15687 0.000001000.00000 RFO step: Lambda0=2.457485003D-07 Lambda=-9.39487809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.09154737 RMS(Int)= 0.01500414 Iteration 2 RMS(Cart)= 0.01321972 RMS(Int)= 0.00226786 Iteration 3 RMS(Cart)= 0.00020109 RMS(Int)= 0.00226003 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00226003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62771 -0.00521 0.00000 0.00155 0.00141 2.62911 R2 5.77776 0.01400 0.00000 0.10603 0.10616 5.88392 R3 2.03408 0.00044 0.00000 0.00354 0.00354 2.03761 R4 2.03274 -0.00054 0.00000 -0.00519 -0.00519 2.02754 R5 2.63726 -0.00467 0.00000 -0.00584 -0.00654 2.63072 R6 2.03424 -0.00019 0.00000 0.00072 0.00072 2.03497 R7 6.13123 -0.00679 0.00000 0.03561 0.03620 6.16743 R8 2.03370 0.00014 0.00000 0.00406 0.00406 2.03775 R9 2.02975 0.00025 0.00000 -0.00305 -0.00305 2.02669 R10 2.62800 -0.00272 0.00000 -0.00094 -0.00171 2.62630 R11 2.03055 -0.00024 0.00000 -0.00463 -0.00463 2.02592 R12 2.03321 -0.00007 0.00000 -0.00215 -0.00215 2.03105 R13 2.61079 0.00044 0.00000 0.01313 0.01304 2.62383 R14 2.03369 0.00015 0.00000 -0.00158 -0.00158 2.03211 R15 2.03162 0.00030 0.00000 -0.00104 -0.00104 2.03059 R16 2.03313 0.00042 0.00000 0.00120 0.00120 2.03433 A1 1.03330 0.00202 0.00000 0.05353 0.05089 1.08419 A2 2.09532 -0.00278 0.00000 -0.05400 -0.05415 2.04117 A3 2.08342 0.00042 0.00000 0.03855 0.04139 2.12481 A4 2.39304 0.00442 0.00000 0.04636 0.05061 2.44365 A5 1.74821 -0.00447 0.00000 -0.08353 -0.08420 1.66401 A6 1.95939 0.00123 0.00000 0.02096 0.02031 1.97970 A7 2.12087 0.00060 0.00000 0.05212 0.05256 2.17343 A8 2.05143 -0.00050 0.00000 -0.01592 -0.01703 2.03440 A9 2.04864 -0.00010 0.00000 -0.01706 -0.01851 2.03013 A10 0.98181 0.00507 0.00000 0.02517 0.02255 1.00436 A11 2.05396 -0.00316 0.00000 -0.05885 -0.05752 1.99644 A12 2.09662 0.00012 0.00000 0.04641 0.04746 2.14408 A13 2.44636 -0.00044 0.00000 0.00669 0.00790 2.45427 A14 1.73355 -0.00301 0.00000 -0.02248 -0.02227 1.71128 A15 1.98036 0.00233 0.00000 0.01773 0.01705 1.99742 A16 0.95559 0.00642 0.00000 0.09587 0.09873 1.05432 A17 1.74883 -0.00497 0.00000 -0.09828 -0.10292 1.64592 A18 2.42028 0.00186 0.00000 -0.01812 -0.02885 2.39143 A19 2.07560 -0.00021 0.00000 -0.00304 -0.00208 2.07352 A20 2.04638 -0.00144 0.00000 0.03671 0.03988 2.08625 A21 2.00922 0.00099 0.00000 0.02231 0.01347 2.02270 A22 2.12691 -0.00172 0.00000 -0.04995 -0.05333 2.07358 A23 2.04609 0.00099 0.00000 0.02650 0.02802 2.07411 A24 2.06244 0.00011 0.00000 0.02008 0.02227 2.08471 A25 0.99074 0.00479 0.00000 0.05180 0.05292 1.04366 A26 1.76721 -0.00592 0.00000 -0.10787 -0.10821 1.65900 A27 2.40425 0.00365 0.00000 0.06944 0.07066 2.47490 A28 2.07831 0.00091 0.00000 -0.01038 -0.00945 2.06886 A29 2.09664 -0.00446 0.00000 -0.02534 -0.02773 2.06892 A30 1.96012 0.00234 0.00000 0.03088 0.03182 1.99194 D1 0.74971 -0.00255 0.00000 -0.07346 -0.07652 0.67318 D2 -2.01038 -0.00252 0.00000 -0.12538 -0.12675 -2.13713 D3 3.01574 0.00405 0.00000 0.01138 0.00841 3.02415 D4 0.25565 0.00408 0.00000 -0.04054 -0.04182 0.21384 D5 -0.72123 0.00237 0.00000 0.02872 0.02851 -0.69272 D6 2.80187 0.00240 0.00000 -0.02320 -0.02171 2.78016 D7 -3.12688 0.00078 0.00000 0.04603 0.04274 -3.08414 D8 1.10519 -0.00351 0.00000 -0.00395 -0.00452 1.10067 D9 -1.38412 -0.00311 0.00000 0.02556 0.02563 -1.35849 D10 1.36884 0.00469 0.00000 0.09323 0.09149 1.46033 D11 -0.68227 0.00039 0.00000 0.04324 0.04423 -0.63805 D12 3.11160 0.00080 0.00000 0.07276 0.07437 -3.09721 D13 -1.06315 0.00363 0.00000 0.13337 0.13017 -0.93297 D14 -3.11426 -0.00066 0.00000 0.08338 0.08291 -3.03135 D15 0.67962 -0.00025 0.00000 0.11290 0.11306 0.79268 D16 -0.73687 0.00155 0.00000 0.07367 0.07583 -0.66104 D17 -3.07247 0.00031 0.00000 0.03857 0.04051 -3.03195 D18 0.67081 0.00081 0.00000 0.02412 0.02424 0.69505 D19 2.02380 0.00143 0.00000 0.12571 0.12620 2.14999 D20 -0.31180 0.00019 0.00000 0.09062 0.09088 -0.22092 D21 -2.85171 0.00070 0.00000 0.07616 0.07461 -2.77710 D22 3.08152 0.00165 0.00000 -0.05271 -0.04974 3.03178 D23 -1.13640 0.00377 0.00000 -0.00403 -0.00563 -1.14203 D24 1.46534 -0.00186 0.00000 -0.23123 -0.22831 1.23702 D25 -1.55947 0.00249 0.00000 -0.12565 -0.12465 -1.68412 D26 0.50579 0.00461 0.00000 -0.07698 -0.08054 0.42525 D27 3.10753 -0.00102 0.00000 -0.30417 -0.30323 2.80431 D28 0.98479 0.00048 0.00000 -0.11951 -0.11728 0.86751 D29 3.05006 0.00259 0.00000 -0.07083 -0.07318 2.97688 D30 -0.63139 -0.00304 0.00000 -0.29803 -0.29586 -0.92725 D31 0.78203 -0.00331 0.00000 -0.07740 -0.07610 0.70593 D32 -2.02637 -0.00125 0.00000 -0.07053 -0.07072 -2.09709 D33 -0.64555 -0.00080 0.00000 -0.00639 -0.00390 -0.64945 D34 2.82924 0.00126 0.00000 0.00048 0.00148 2.83072 D35 3.08751 0.00002 0.00000 -0.11216 -0.10949 2.97803 D36 0.27912 0.00208 0.00000 -0.10529 -0.10410 0.17501 D37 -0.82943 0.00600 0.00000 0.09741 0.09560 -0.73383 D38 0.64379 0.00035 0.00000 -0.00834 -0.00870 0.63509 D39 -3.09862 -0.00108 0.00000 -0.00695 -0.00769 -3.10630 D40 1.97598 0.00407 0.00000 0.09148 0.09112 2.06710 D41 -2.83398 -0.00157 0.00000 -0.01427 -0.01318 -2.84717 D42 -0.29320 -0.00300 0.00000 -0.01288 -0.01217 -0.30537 Item Value Threshold Converged? Maximum Force 0.013998 0.000450 NO RMS Force 0.003107 0.000300 NO Maximum Displacement 0.310686 0.001800 NO RMS Displacement 0.097392 0.001200 NO Predicted change in Energy=-7.027566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467696 0.070441 -0.469428 2 6 0 -1.180871 -0.438535 0.793228 3 6 0 -0.201894 0.067055 1.644096 4 6 0 0.209599 -0.111727 -1.588585 5 6 0 1.169260 0.522452 -0.808620 6 6 0 1.516284 -0.038891 0.412985 7 1 0 -2.172212 -0.481855 -1.070484 8 1 0 -1.519504 -1.440257 0.996948 9 1 0 1.387004 1.558891 -0.995052 10 1 0 1.551776 -1.109765 0.494274 11 1 0 2.235794 0.473272 1.028528 12 1 0 -1.475611 1.125494 -0.664311 13 1 0 -0.044654 -0.515484 2.537809 14 1 0 -0.018655 1.117285 1.760950 15 1 0 0.189624 -1.183330 -1.613094 16 1 0 -0.178242 0.384952 -2.459250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391268 0.000000 3 C 2.463584 1.392117 0.000000 4 C 2.024603 2.777273 3.263666 0.000000 5 C 2.696832 3.002088 2.846624 1.389776 0.000000 6 C 3.113638 2.752988 2.116364 2.391446 1.388471 7 H 1.078259 2.111412 3.398882 2.465451 3.498949 8 H 2.105980 1.076857 2.104016 3.382273 3.787051 9 H 3.262067 3.712363 3.422758 2.128269 1.075349 10 H 3.382132 2.829714 2.404652 2.671296 2.123202 11 H 4.015219 3.544059 2.546814 3.361097 2.124860 12 H 1.072930 2.158120 2.841019 2.285811 2.716584 13 H 3.378140 2.083380 1.078332 4.153889 3.708031 14 H 2.858354 2.169748 1.072481 3.575186 2.892690 15 H 2.372051 2.867641 3.510845 1.072069 2.125219 16 H 2.391862 3.501716 4.115709 1.074788 2.135239 6 7 8 9 10 6 C 0.000000 7 H 4.000237 0.000000 8 H 3.394237 2.370409 0.000000 9 H 2.133586 4.103456 4.627174 0.000000 10 H 1.074541 4.087888 3.129643 3.060550 0.000000 11 H 1.076522 4.974800 4.214837 2.448242 1.805357 12 H 3.386413 1.798277 3.056925 2.914067 3.937483 13 H 2.679281 4.188963 2.324788 4.339791 2.660413 14 H 2.347294 3.900266 3.062232 3.125130 3.005074 15 H 2.678575 2.522849 3.130408 3.055401 2.510353 16 H 3.361665 2.579911 4.132273 2.443768 3.735030 11 12 13 14 15 11 H 0.000000 12 H 4.131057 0.000000 13 H 2.907922 3.872211 0.000000 14 H 2.456366 2.829254 1.808347 0.000000 15 H 3.729519 3.000645 4.210808 4.089056 0.000000 16 H 4.242637 2.335246 5.079295 4.286242 1.819565 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 -0.600402 -1.401977 -0.255003 2 6 0 -1.433616 -0.381107 0.191321 3 6 0 -1.346097 0.945788 -0.220602 4 6 0 1.291195 -0.911849 0.274764 5 6 0 1.439684 0.361801 -0.261188 6 6 0 0.667561 1.396710 0.249340 7 1 0 -0.702402 -2.361555 0.226087 8 1 0 -1.967965 -0.562002 1.108583 9 1 0 1.888236 0.466579 -1.232886 10 1 0 0.456111 1.407973 1.302811 11 1 0 0.762033 2.374485 -0.191036 12 1 0 -0.289301 -1.469381 -1.279625 13 1 0 -2.001780 1.619962 0.307005 14 1 0 -1.142790 1.227703 -1.235198 15 1 0 1.122062 -1.012299 1.328631 16 1 0 1.765844 -1.747663 -0.206165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6364068 3.7780887 2.3511967 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1743479230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978529 -0.008102 0.015856 0.205336 Ang= -23.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724422. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610095163 A.U. after 14 cycles NFock= 14 Conv=0.68D-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 0.001348372 0.007743326 -0.011951545 2 6 0.015241646 0.000141234 0.001078200 3 6 -0.014605857 0.004065456 -0.006862620 4 6 -0.015711570 -0.004306777 0.005608912 5 6 -0.006296953 -0.003274453 0.018235136 6 6 0.014676356 -0.005845231 -0.005354301 7 1 -0.000947429 0.002589180 0.000434845 8 1 0.002412768 -0.001060232 -0.001492911 9 1 -0.001519323 0.000487704 0.001941636 10 1 0.000376296 0.000972261 0.000360536 11 1 -0.001673296 -0.001016131 0.001768408 12 1 -0.004866214 0.001110835 0.006774306 13 1 0.009522298 0.002619666 -0.001099428 14 1 -0.004655637 0.000232311 -0.001294635 15 1 0.001306203 -0.000855562 -0.003553583 16 1 0.005392341 -0.003603586 -0.004592956 ------------------------------------------------------------------- Cartesian Forces: Max 0.018235136 RMS 0.006415615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015425958 RMS 0.004548859 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17226 0.00326 0.00709 0.01318 0.01483 Eigenvalues --- 0.01738 0.01786 0.01973 0.02061 0.02160 Eigenvalues --- 0.02514 0.02780 0.02892 0.04375 0.04711 Eigenvalues --- 0.05104 0.06387 0.06844 0.07134 0.07257 Eigenvalues --- 0.07476 0.08682 0.09964 0.11842 0.13850 Eigenvalues --- 0.14124 0.14651 0.26893 0.37833 0.37994 Eigenvalues --- 0.38242 0.38309 0.38544 0.38680 0.38702 Eigenvalues --- 0.38766 0.38842 0.38926 0.40306 0.41989 Eigenvalues --- 0.51448 0.559981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A10 A1 A25 D36 1 0.27539 -0.27306 0.25200 -0.25146 0.20880 D35 D3 R1 D37 D39 1 0.20495 0.19113 0.18730 0.17960 0.16853 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03090 0.18730 0.01021 -0.17226 2 R2 -0.65291 -0.04447 0.00283 0.00326 3 R3 0.00175 0.00110 0.00093 0.00709 4 R4 0.00154 -0.00124 0.00355 0.01318 5 R5 -0.03101 -0.15871 0.00234 0.01483 6 R6 0.00000 0.00011 0.00161 0.01738 7 R7 0.66884 -0.04474 0.00061 0.01786 8 R8 -0.00171 0.00152 0.00027 0.01973 9 R9 -0.00132 0.00309 0.00314 0.02061 10 R10 -0.03513 0.15892 0.00100 0.02160 11 R11 -0.00132 -0.00012 0.00434 0.02514 12 R12 -0.00165 0.00428 -0.00012 0.02780 13 R13 0.03588 -0.15033 -0.00734 0.02892 14 R14 0.00002 -0.00054 -0.00753 0.04375 15 R15 0.00152 0.00262 -0.00728 0.04711 16 R16 0.00177 0.00056 0.00478 0.05104 17 A1 0.07551 0.25200 -0.00175 0.06387 18 A2 -0.00090 -0.14550 0.00073 0.06844 19 A3 -0.01619 0.00244 0.00223 0.07134 20 A4 -0.01249 -0.00646 -0.00192 0.07257 21 A5 0.00016 0.00458 0.00808 0.07476 22 A6 -0.01578 0.00334 -0.00857 0.08682 23 A7 -0.00280 0.01803 0.00212 0.09964 24 A8 0.01179 -0.03925 -0.00017 0.11842 25 A9 -0.00808 0.02711 -0.00067 0.13850 26 A10 -0.07088 -0.27306 0.00752 0.14124 27 A11 0.00132 0.11618 -0.02790 0.14651 28 A12 0.01659 0.00770 0.00338 0.26893 29 A13 0.00496 0.05830 -0.00453 0.37833 30 A14 0.00024 0.00982 0.00087 0.37994 31 A15 0.01470 -0.01721 0.00027 0.38242 32 A16 -0.07973 0.27539 -0.00084 0.38309 33 A17 -0.00385 0.00001 0.00086 0.38544 34 A18 0.01850 -0.02159 -0.00184 0.38680 35 A19 0.01229 -0.01511 -0.00051 0.38702 36 A20 -0.00079 -0.12180 -0.00067 0.38766 37 A21 0.01642 0.01162 -0.00157 0.38842 38 A22 0.00176 -0.01465 -0.00270 0.38926 39 A23 -0.00943 -0.02372 0.00860 0.40306 40 A24 0.00879 0.03504 0.00889 0.41989 41 A25 0.08067 -0.25146 0.01585 0.51448 42 A26 0.00680 -0.03273 -0.00527 0.55998 43 A27 -0.01822 0.07560 0.000001000.00000 44 A28 -0.01096 0.00756 0.000001000.00000 45 A29 -0.00974 0.11653 0.000001000.00000 46 A30 -0.01467 -0.00506 0.000001000.00000 47 D1 0.05684 0.11513 0.000001000.00000 48 D2 0.05485 0.09005 0.000001000.00000 49 D3 0.05720 0.19113 0.000001000.00000 50 D4 0.05521 0.16605 0.000001000.00000 51 D5 -0.01022 -0.07636 0.000001000.00000 52 D6 -0.01221 -0.10144 0.000001000.00000 53 D7 0.00067 0.08948 0.000001000.00000 54 D8 0.03695 0.00064 0.000001000.00000 55 D9 0.08803 -0.04679 0.000001000.00000 56 D10 -0.08660 0.03678 0.000001000.00000 57 D11 -0.05032 -0.05206 0.000001000.00000 58 D12 0.00076 -0.09949 0.000001000.00000 59 D13 -0.03588 0.03044 0.000001000.00000 60 D14 0.00040 -0.05840 0.000001000.00000 61 D15 0.05148 -0.10582 0.000001000.00000 62 D16 0.04740 0.12552 0.000001000.00000 63 D17 0.04181 0.10712 0.000001000.00000 64 D18 -0.02206 -0.08483 0.000001000.00000 65 D19 0.05278 0.13921 0.000001000.00000 66 D20 0.04719 0.12080 0.000001000.00000 67 D21 -0.01668 -0.07114 0.000001000.00000 68 D22 0.00481 0.10620 0.000001000.00000 69 D23 0.04172 0.01910 0.000001000.00000 70 D24 0.08969 0.01478 0.000001000.00000 71 D25 -0.08262 -0.06675 0.000001000.00000 72 D26 -0.04572 -0.15384 0.000001000.00000 73 D27 0.00225 -0.15817 0.000001000.00000 74 D28 -0.03347 0.03289 0.000001000.00000 75 D29 0.00344 -0.05420 0.000001000.00000 76 D30 0.05141 -0.05853 0.000001000.00000 77 D31 -0.05123 0.12602 0.000001000.00000 78 D32 -0.05655 0.12986 0.000001000.00000 79 D33 0.01733 -0.07383 0.000001000.00000 80 D34 0.01201 -0.06999 0.000001000.00000 81 D35 -0.05009 0.20495 0.000001000.00000 82 D36 -0.05541 0.20880 0.000001000.00000 83 D37 -0.06416 0.17960 0.000001000.00000 84 D38 0.00708 -0.03910 0.000001000.00000 85 D39 -0.06007 0.16853 0.000001000.00000 86 D40 -0.06240 0.16409 0.000001000.00000 87 D41 0.00883 -0.05461 0.000001000.00000 88 D42 -0.05831 0.15302 0.000001000.00000 RFO step: Lambda0=6.024490515D-04 Lambda=-1.34852134D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07447694 RMS(Int)= 0.00264321 Iteration 2 RMS(Cart)= 0.00275842 RMS(Int)= 0.00103183 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00103181 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62911 0.00647 0.00000 -0.01038 -0.01029 2.61883 R2 5.88392 -0.00254 0.00000 0.07021 0.07043 5.95435 R3 2.03761 -0.00095 0.00000 -0.00377 -0.00377 2.03385 R4 2.02754 -0.00010 0.00000 0.00137 0.00137 2.02891 R5 2.63072 -0.00473 0.00000 -0.00286 -0.00415 2.62657 R6 2.03497 -0.00005 0.00000 -0.00087 -0.00087 2.03409 R7 6.16743 -0.01354 0.00000 -0.16737 -0.16651 6.00092 R8 2.03775 -0.00094 0.00000 -0.00319 -0.00319 2.03456 R9 2.02669 -0.00071 0.00000 0.00072 0.00072 2.02741 R10 2.62630 0.01543 0.00000 0.00276 0.00137 2.62766 R11 2.02592 0.00091 0.00000 0.00467 0.00467 2.03058 R12 2.03105 0.00011 0.00000 -0.00049 -0.00049 2.03056 R13 2.62383 -0.00025 0.00000 0.00199 0.00214 2.62597 R14 2.03211 -0.00017 0.00000 0.00040 0.00040 2.03252 R15 2.03059 -0.00093 0.00000 -0.00054 -0.00054 2.03005 R16 2.03433 -0.00059 0.00000 -0.00265 -0.00265 2.03169 A1 1.08419 -0.00508 0.00000 -0.07076 -0.07112 1.01307 A2 2.04117 0.00358 0.00000 0.02743 0.02767 2.06884 A3 2.12481 -0.00307 0.00000 -0.03200 -0.03120 2.09361 A4 2.44365 -0.00187 0.00000 0.00151 0.00319 2.44684 A5 1.66401 0.00593 0.00000 0.03664 0.03381 1.69782 A6 1.97970 -0.00153 0.00000 0.00347 0.00278 1.98248 A7 2.17343 -0.00286 0.00000 -0.02950 -0.02998 2.14346 A8 2.03440 0.00164 0.00000 0.01509 0.01580 2.05020 A9 2.03013 0.00201 0.00000 0.01646 0.01602 2.04616 A10 1.00436 -0.00695 0.00000 0.00698 0.00506 1.00942 A11 1.99644 0.00571 0.00000 0.03205 0.03444 2.03088 A12 2.14408 -0.00282 0.00000 -0.03321 -0.03311 2.11096 A13 2.45427 -0.00417 0.00000 -0.03711 -0.03818 2.41609 A14 1.71128 0.00472 0.00000 0.02448 0.02663 1.73791 A15 1.99742 -0.00069 0.00000 -0.00387 -0.00495 1.99247 A16 1.05432 -0.00656 0.00000 -0.05692 -0.05612 0.99819 A17 1.64592 0.00683 0.00000 0.02258 0.02203 1.66795 A18 2.39143 0.00070 0.00000 0.05172 0.05009 2.44152 A19 2.07352 -0.00230 0.00000 -0.01504 -0.01537 2.05815 A20 2.08625 0.00574 0.00000 0.02661 0.02843 2.11469 A21 2.02270 -0.00458 0.00000 -0.02640 -0.02789 1.99480 A22 2.07358 0.00183 0.00000 0.01655 0.01465 2.08823 A23 2.07411 -0.00005 0.00000 -0.00008 0.00052 2.07463 A24 2.08471 -0.00023 0.00000 -0.00756 -0.00663 2.07808 A25 1.04366 -0.01088 0.00000 -0.03832 -0.03768 1.00597 A26 1.65900 0.00553 0.00000 0.03370 0.03318 1.69218 A27 2.47490 -0.00190 0.00000 -0.02612 -0.02549 2.44941 A28 2.06886 -0.00225 0.00000 -0.01076 -0.01013 2.05873 A29 2.06892 0.00828 0.00000 0.02346 0.02235 2.09126 A30 1.99194 -0.00276 0.00000 -0.00251 -0.00230 1.98963 D1 0.67318 0.00795 0.00000 0.06185 0.05860 0.73178 D2 -2.13713 0.00472 0.00000 0.05076 0.04845 -2.08867 D3 3.02415 0.00397 0.00000 0.04340 0.04189 3.06604 D4 0.21384 0.00074 0.00000 0.03231 0.03175 0.24558 D5 -0.69272 0.00165 0.00000 0.04336 0.04197 -0.65074 D6 2.78016 -0.00158 0.00000 0.03227 0.03183 2.81199 D7 -3.08414 -0.00065 0.00000 -0.02531 -0.02578 -3.10992 D8 1.10067 0.00287 0.00000 -0.00072 -0.00092 1.09974 D9 -1.35849 0.00087 0.00000 -0.02189 -0.02191 -1.38040 D10 1.46033 -0.00128 0.00000 0.01076 0.01082 1.47115 D11 -0.63805 0.00224 0.00000 0.03536 0.03568 -0.60237 D12 -3.09721 0.00024 0.00000 0.01419 0.01469 -3.08252 D13 -0.93297 -0.00639 0.00000 -0.06659 -0.06676 -0.99973 D14 -3.03135 -0.00287 0.00000 -0.04199 -0.04190 -3.07325 D15 0.79268 -0.00487 0.00000 -0.06316 -0.06289 0.72978 D16 -0.66104 -0.00752 0.00000 -0.09082 -0.09136 -0.75240 D17 -3.03195 -0.00006 0.00000 -0.03251 -0.03186 -3.06381 D18 0.69505 -0.00409 0.00000 -0.02395 -0.02518 0.66986 D19 2.14999 -0.00436 0.00000 -0.07996 -0.08125 2.06875 D20 -0.22092 0.00310 0.00000 -0.02165 -0.02175 -0.24266 D21 -2.77710 -0.00093 0.00000 -0.01310 -0.01507 -2.79217 D22 3.03178 0.00122 0.00000 0.02265 0.02422 3.05600 D23 -1.14203 -0.00405 0.00000 0.00535 0.00575 -1.13628 D24 1.23702 -0.00081 0.00000 0.05536 0.05664 1.29367 D25 -1.68412 0.00511 0.00000 0.10946 0.10925 -1.57487 D26 0.42525 -0.00015 0.00000 0.09216 0.09078 0.51603 D27 2.80431 0.00308 0.00000 0.14217 0.14167 2.94598 D28 0.86751 0.00602 0.00000 0.08118 0.08249 0.95000 D29 2.97688 0.00075 0.00000 0.06387 0.06402 3.04090 D30 -0.92725 0.00398 0.00000 0.11389 0.11491 -0.81234 D31 0.70593 0.00978 0.00000 0.06360 0.06525 0.77117 D32 -2.09709 0.00486 0.00000 0.03640 0.03755 -2.05954 D33 -0.64945 0.00353 0.00000 0.06191 0.06247 -0.58698 D34 2.83072 -0.00139 0.00000 0.03471 0.03478 2.86550 D35 2.97803 0.00737 0.00000 0.10264 0.10293 3.08096 D36 0.17501 0.00245 0.00000 0.07544 0.07524 0.25025 D37 -0.73383 -0.00715 0.00000 -0.06593 -0.06596 -0.79979 D38 0.63509 -0.00550 0.00000 -0.03905 -0.03900 0.59609 D39 -3.10630 -0.00068 0.00000 -0.02197 -0.02204 -3.12834 D40 2.06710 -0.00216 0.00000 -0.03705 -0.03679 2.03031 D41 -2.84717 -0.00050 0.00000 -0.01017 -0.00983 -2.85700 D42 -0.30537 0.00432 0.00000 0.00691 0.00713 -0.29825 Item Value Threshold Converged? Maximum Force 0.015426 0.000450 NO RMS Force 0.004549 0.000300 NO Maximum Displacement 0.239283 0.001800 NO RMS Displacement 0.074364 0.001200 NO Predicted change in Energy=-7.781016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505563 0.109908 -0.466613 2 6 0 -1.144270 -0.444803 0.750872 3 6 0 -0.169057 0.109747 1.571432 4 6 0 0.206504 -0.136172 -1.572230 5 6 0 1.127908 0.504496 -0.751225 6 6 0 1.502586 -0.083124 0.450987 7 1 0 -2.218379 -0.414451 -1.079220 8 1 0 -1.408561 -1.473491 0.925744 9 1 0 1.317064 1.552520 -0.901876 10 1 0 1.557543 -1.155190 0.491959 11 1 0 2.205516 0.415615 1.093666 12 1 0 -1.545317 1.176936 -0.578875 13 1 0 0.081969 -0.446215 2.458594 14 1 0 -0.078263 1.173297 1.679350 15 1 0 0.212425 -1.210498 -1.592769 16 1 0 -0.142104 0.321422 -2.479803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385823 0.000000 3 C 2.437186 1.389923 0.000000 4 C 2.052832 2.704931 3.175553 0.000000 5 C 2.678035 2.884486 2.689364 1.390500 0.000000 6 C 3.150906 2.688232 2.021629 2.403341 1.389603 7 H 1.076265 2.122232 3.391233 2.490092 3.485639 8 H 2.110739 1.076396 2.111854 3.261400 3.627442 9 H 3.199657 3.574779 3.226051 2.129413 1.075561 10 H 3.449920 2.805616 2.397180 2.669191 2.117699 11 H 4.037330 3.475471 2.441395 3.377502 2.138402 12 H 1.073654 2.135206 2.767094 2.404139 2.761885 13 H 3.374369 2.102375 1.076645 4.044648 3.507247 14 H 2.788035 2.148649 1.072861 3.516898 2.794609 15 H 2.441963 2.814172 3.449745 1.074539 2.118375 16 H 2.440634 3.468242 4.056851 1.074527 2.152772 6 7 8 9 10 6 C 0.000000 7 H 4.036940 0.000000 8 H 3.260873 2.407748 0.000000 9 H 2.130726 4.049664 4.463852 0.000000 10 H 1.074255 4.156306 3.014508 3.054882 0.000000 11 H 1.075122 4.998128 4.081480 2.462537 1.802595 12 H 3.455152 1.798852 3.050794 2.904929 4.026566 13 H 2.486056 4.220040 2.372047 4.100386 2.558831 14 H 2.363588 3.835459 3.056650 2.958627 3.083441 15 H 2.666914 2.608875 3.006604 3.054805 2.481631 16 H 3.384996 2.610375 4.052576 2.476818 3.728345 11 12 13 14 15 11 H 0.000000 12 H 4.176811 0.000000 13 H 2.667439 3.809055 0.000000 14 H 2.476439 2.692924 1.804361 0.000000 15 H 3.719354 3.133286 4.124887 4.058786 0.000000 16 H 4.276666 2.512854 5.002724 4.245977 1.805353 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 -0.871170 -1.293143 -0.261172 2 6 0 -1.416539 -0.125547 0.248532 3 6 0 -1.083038 1.134661 -0.233691 4 6 0 1.101678 -1.112680 0.276808 5 6 0 1.405416 0.116718 -0.297485 6 6 0 0.875108 1.279779 0.247546 7 1 0 -1.124077 -2.227176 0.209960 8 1 0 -1.876114 -0.175283 1.220615 9 1 0 1.794536 0.139618 -1.299928 10 1 0 0.739445 1.320606 1.312418 11 1 0 1.098231 2.230767 -0.201591 12 1 0 -0.680691 -1.380796 -1.314152 13 1 0 -1.511639 1.974336 0.286321 14 1 0 -0.926695 1.300676 -1.282035 15 1 0 0.965328 -1.150547 1.341989 16 1 0 1.452938 -2.030929 -0.156833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5749839 3.9928877 2.4471022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1490947563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996005 0.005409 -0.010305 0.088539 Ang= 10.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618044160 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 -0.001482788 0.000186236 0.002361484 2 6 -0.003796223 -0.002241435 -0.002787434 3 6 0.003047914 -0.000674128 -0.001542121 4 6 0.001675248 0.002401419 0.006035819 5 6 -0.001436002 -0.002089707 -0.007622874 6 6 -0.002540567 -0.002406047 0.003940720 7 1 -0.000202745 0.000149027 0.000126313 8 1 0.002048095 -0.000752472 -0.001404933 9 1 -0.001430835 0.000242649 0.001142352 10 1 0.000647609 -0.000196851 0.000919330 11 1 0.000994839 0.000380736 -0.000994202 12 1 0.001766401 0.000166725 0.000126033 13 1 0.002426480 0.002585689 0.001069725 14 1 -0.002503989 0.000763202 -0.000508289 15 1 -0.002839350 0.000287847 0.000137250 16 1 0.003625914 0.001197110 -0.000999174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007622874 RMS 0.002263102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005105217 RMS 0.001156517 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 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17948 0.00307 0.00730 0.01319 0.01391 Eigenvalues --- 0.01743 0.01833 0.01972 0.02056 0.02159 Eigenvalues --- 0.02627 0.02756 0.03093 0.04234 0.04761 Eigenvalues --- 0.05267 0.06444 0.06868 0.07104 0.07222 Eigenvalues --- 0.07619 0.08692 0.09959 0.12015 0.13976 Eigenvalues --- 0.14171 0.14935 0.27117 0.37867 0.38000 Eigenvalues --- 0.38246 0.38313 0.38548 0.38684 0.38705 Eigenvalues --- 0.38767 0.38843 0.38939 0.40451 0.42290 Eigenvalues --- 0.51393 0.559921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A16 A1 A25 D36 1 0.27036 -0.26746 -0.25306 0.24498 -0.19575 D37 R1 D3 D39 D35 1 -0.19093 -0.18567 -0.18252 -0.18138 -0.17841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03200 -0.18567 0.00570 -0.17948 2 R2 -0.65786 0.05215 0.00440 0.00307 3 R3 0.00173 -0.00157 -0.00031 0.00730 4 R4 0.00145 0.00111 0.00207 0.01319 5 R5 -0.03052 0.16002 0.00088 0.01391 6 R6 0.00000 -0.00019 0.00086 0.01743 7 R7 0.66097 0.01466 -0.00127 0.01833 8 R8 -0.00171 -0.00163 0.00011 0.01972 9 R9 -0.00141 -0.00265 -0.00137 0.02056 10 R10 -0.03524 -0.16511 0.00051 0.02159 11 R11 -0.00141 0.00002 0.00024 0.02627 12 R12 -0.00170 -0.00434 -0.00181 0.02756 13 R13 0.03387 0.15837 0.00061 0.03093 14 R14 0.00000 0.00017 -0.00157 0.04234 15 R15 0.00144 -0.00244 -0.00090 0.04761 16 R16 0.00173 -0.00078 0.00042 0.05267 17 A1 0.07314 -0.25306 0.00032 0.06444 18 A2 -0.00058 0.14261 -0.00049 0.06868 19 A3 -0.01585 -0.00319 0.00098 0.07104 20 A4 -0.01507 0.01595 -0.00082 0.07222 21 A5 0.00606 -0.01821 -0.00027 0.07619 22 A6 -0.01553 0.00265 -0.00123 0.08692 23 A7 -0.00126 -0.01235 -0.00187 0.09959 24 A8 0.00857 0.04091 -0.00050 0.12015 25 A9 -0.00712 -0.03181 0.00042 0.13976 26 A10 -0.07209 0.27036 -0.00037 0.14171 27 A11 -0.00040 -0.10647 -0.00065 0.14935 28 A12 0.01715 -0.01308 -0.00026 0.27117 29 A13 0.01317 -0.08455 0.00184 0.37867 30 A14 -0.00667 0.01155 -0.00026 0.38000 31 A15 0.01574 0.01553 -0.00004 0.38246 32 A16 -0.07499 -0.26746 -0.00026 0.38313 33 A17 -0.00908 -0.01396 -0.00052 0.38548 34 A18 0.02017 0.03003 0.00027 0.38684 35 A19 0.01171 0.00939 0.00031 0.38705 36 A20 0.00164 0.13798 -0.00011 0.38767 37 A21 0.01574 -0.01283 0.00016 0.38843 38 A22 0.00132 0.00886 0.00031 0.38939 39 A23 -0.00710 0.02955 -0.00351 0.40451 40 A24 0.00590 -0.03197 0.00457 0.42290 41 A25 0.07501 0.24498 0.00087 0.51393 42 A26 0.01046 0.03254 0.00171 0.55992 43 A27 -0.01919 -0.07737 0.000001000.00000 44 A28 -0.01255 -0.00864 0.000001000.00000 45 A29 -0.00417 -0.11147 0.000001000.00000 46 A30 -0.01569 0.00929 0.000001000.00000 47 D1 0.06011 -0.11317 0.000001000.00000 48 D2 0.06065 -0.09619 0.000001000.00000 49 D3 0.05378 -0.18252 0.000001000.00000 50 D4 0.05431 -0.16554 0.000001000.00000 51 D5 -0.01162 0.08801 0.000001000.00000 52 D6 -0.01108 0.10499 0.000001000.00000 53 D7 0.00267 -0.08283 0.000001000.00000 54 D8 0.04031 0.00016 0.000001000.00000 55 D9 0.08851 0.04463 0.000001000.00000 56 D10 -0.08599 -0.02252 0.000001000.00000 57 D11 -0.04835 0.06046 0.000001000.00000 58 D12 -0.00015 0.10493 0.000001000.00000 59 D13 -0.03672 -0.01798 0.000001000.00000 60 D14 0.00093 0.06500 0.000001000.00000 61 D15 0.04912 0.10947 0.000001000.00000 62 D16 0.05858 -0.14630 0.000001000.00000 63 D17 0.04976 -0.11465 0.000001000.00000 64 D18 -0.01351 0.06843 0.000001000.00000 65 D19 0.06074 -0.15074 0.000001000.00000 66 D20 0.05193 -0.11910 0.000001000.00000 67 D21 -0.01135 0.06398 0.000001000.00000 68 D22 -0.00034 -0.09465 0.000001000.00000 69 D23 0.03942 -0.00492 0.000001000.00000 70 D24 0.08693 -0.01397 0.000001000.00000 71 D25 -0.08594 0.07248 0.000001000.00000 72 D26 -0.04618 0.16221 0.000001000.00000 73 D27 0.00133 0.15316 0.000001000.00000 74 D28 -0.03777 -0.02395 0.000001000.00000 75 D29 0.00199 0.06578 0.000001000.00000 76 D30 0.04950 0.05673 0.000001000.00000 77 D31 -0.06222 -0.10880 0.000001000.00000 78 D32 -0.06370 -0.12614 0.000001000.00000 79 D33 0.01038 0.09986 0.000001000.00000 80 D34 0.00891 0.08252 0.000001000.00000 81 D35 -0.05561 -0.17841 0.000001000.00000 82 D36 -0.05708 -0.19575 0.000001000.00000 83 D37 -0.06360 -0.19093 0.000001000.00000 84 D38 0.00862 0.01887 0.000001000.00000 85 D39 -0.05618 -0.18138 0.000001000.00000 86 D40 -0.06443 -0.16258 0.000001000.00000 87 D41 0.00778 0.04721 0.000001000.00000 88 D42 -0.05702 -0.15303 0.000001000.00000 RFO step: Lambda0=1.806601224D-04 Lambda=-3.72229249D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06147190 RMS(Int)= 0.00310978 Iteration 2 RMS(Cart)= 0.00329666 RMS(Int)= 0.00070363 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00070358 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61883 -0.00200 0.00000 0.01381 0.01318 2.63201 R2 5.95435 -0.00095 0.00000 -0.04495 -0.04498 5.90937 R3 2.03385 -0.00001 0.00000 -0.00074 -0.00074 2.03310 R4 2.02891 0.00009 0.00000 0.00111 0.00111 2.03002 R5 2.62657 0.00392 0.00000 -0.00450 -0.00391 2.62266 R6 2.03409 -0.00001 0.00000 -0.00192 -0.00192 2.03217 R7 6.00092 -0.00255 0.00000 -0.05612 -0.05604 5.94488 R8 2.03456 0.00011 0.00000 -0.00169 -0.00169 2.03287 R9 2.02741 0.00049 0.00000 0.00408 0.00408 2.03150 R10 2.62766 -0.00511 0.00000 -0.00642 -0.00586 2.62181 R11 2.03058 -0.00031 0.00000 -0.00091 -0.00091 2.02967 R12 2.03056 0.00018 0.00000 0.00457 0.00457 2.03513 R13 2.62597 0.00416 0.00000 -0.00210 -0.00272 2.62325 R14 2.03252 -0.00018 0.00000 -0.00036 -0.00036 2.03215 R15 2.03005 0.00026 0.00000 -0.00037 -0.00037 2.02968 R16 2.03169 0.00023 0.00000 0.00211 0.00211 2.03379 A1 1.01307 -0.00156 0.00000 -0.00034 -0.00202 1.01105 A2 2.06884 0.00071 0.00000 0.00102 0.00179 2.07063 A3 2.09361 -0.00019 0.00000 -0.02445 -0.02442 2.06919 A4 2.44684 0.00030 0.00000 0.02311 0.02279 2.46963 A5 1.69782 -0.00026 0.00000 -0.02307 -0.02228 1.67554 A6 1.98248 0.00020 0.00000 0.01396 0.01344 1.99593 A7 2.14346 -0.00082 0.00000 -0.05626 -0.05602 2.08743 A8 2.05020 0.00031 0.00000 0.02043 0.01972 2.06992 A9 2.04616 0.00039 0.00000 0.02681 0.02668 2.07284 A10 1.00942 0.00102 0.00000 -0.01584 -0.01683 0.99259 A11 2.03088 -0.00010 0.00000 0.06799 0.06645 2.09733 A12 2.11096 -0.00052 0.00000 -0.04984 -0.05072 2.06024 A13 2.41609 0.00022 0.00000 0.06033 0.06015 2.47624 A14 1.73791 -0.00022 0.00000 -0.06053 -0.06149 1.67642 A15 1.99247 -0.00004 0.00000 -0.00905 -0.00757 1.98489 A16 0.99819 -0.00100 0.00000 0.03313 0.03433 1.03252 A17 1.66795 -0.00028 0.00000 0.00367 0.00275 1.67070 A18 2.44152 0.00135 0.00000 0.03242 0.03313 2.47465 A19 2.05815 -0.00004 0.00000 0.02326 0.02307 2.08122 A20 2.11469 0.00070 0.00000 -0.03296 -0.03429 2.08040 A21 1.99480 -0.00064 0.00000 -0.01970 -0.02004 1.97476 A22 2.08823 -0.00036 0.00000 0.00008 -0.00117 2.08706 A23 2.07463 0.00030 0.00000 -0.00824 -0.00876 2.06587 A24 2.07808 -0.00007 0.00000 -0.01293 -0.01377 2.06431 A25 1.00597 0.00070 0.00000 0.01507 0.01438 1.02035 A26 1.69218 0.00058 0.00000 -0.00664 -0.00612 1.68606 A27 2.44941 -0.00016 0.00000 -0.00004 -0.00042 2.44900 A28 2.05873 0.00065 0.00000 0.01964 0.01950 2.07823 A29 2.09126 -0.00069 0.00000 -0.01498 -0.01445 2.07681 A30 1.98963 -0.00039 0.00000 -0.00134 -0.00152 1.98811 D1 0.73178 0.00006 0.00000 0.06376 0.06447 0.79625 D2 -2.08867 0.00039 0.00000 0.09053 0.09132 -1.99736 D3 3.06604 -0.00007 0.00000 0.09083 0.09065 -3.12649 D4 0.24558 0.00025 0.00000 0.11760 0.11750 0.36309 D5 -0.65074 0.00137 0.00000 0.07747 0.07811 -0.57264 D6 2.81199 0.00170 0.00000 0.10424 0.10495 2.91694 D7 -3.10992 -0.00043 0.00000 -0.04724 -0.04790 3.12536 D8 1.09974 -0.00067 0.00000 -0.07205 -0.07213 1.02761 D9 -1.38040 -0.00070 0.00000 -0.05476 -0.05509 -1.43550 D10 1.47115 0.00031 0.00000 -0.03764 -0.03770 1.43345 D11 -0.60237 0.00006 0.00000 -0.06245 -0.06193 -0.66430 D12 -3.08252 0.00003 0.00000 -0.04516 -0.04489 -3.12741 D13 -0.99973 -0.00013 0.00000 -0.06149 -0.06215 -1.06188 D14 -3.07325 -0.00038 0.00000 -0.08630 -0.08638 3.12355 D15 0.72978 -0.00041 0.00000 -0.06901 -0.06934 0.66044 D16 -0.75240 -0.00062 0.00000 -0.02275 -0.02122 -0.77362 D17 -3.06381 -0.00102 0.00000 -0.06560 -0.06619 -3.13000 D18 0.66986 0.00016 0.00000 -0.08082 -0.07914 0.59073 D19 2.06875 -0.00096 0.00000 -0.05051 -0.04934 2.01940 D20 -0.24266 -0.00136 0.00000 -0.09336 -0.09431 -0.33698 D21 -2.79217 -0.00018 0.00000 -0.10858 -0.10726 -2.89943 D22 3.05600 0.00063 0.00000 0.12910 0.12960 -3.09758 D23 -1.13628 0.00103 0.00000 0.14638 0.14701 -0.98927 D24 1.29367 0.00116 0.00000 0.16007 0.16036 1.45402 D25 -1.57487 0.00145 0.00000 0.18831 0.18896 -1.38591 D26 0.51603 0.00186 0.00000 0.20560 0.20637 0.72240 D27 2.94598 0.00199 0.00000 0.21929 0.21971 -3.11749 D28 0.95000 0.00129 0.00000 0.14762 0.14657 1.09657 D29 3.04090 0.00169 0.00000 0.16491 0.16398 -3.07830 D30 -0.81234 0.00182 0.00000 0.17860 0.17733 -0.63501 D31 0.77117 -0.00063 0.00000 -0.02429 -0.02409 0.74708 D32 -2.05954 -0.00015 0.00000 0.05343 0.05344 -2.00609 D33 -0.58698 0.00041 0.00000 -0.03389 -0.03417 -0.62115 D34 2.86550 0.00089 0.00000 0.04383 0.04336 2.90886 D35 3.08096 0.00055 0.00000 0.03323 0.03304 3.11400 D36 0.25025 0.00103 0.00000 0.11096 0.11057 0.36082 D37 -0.79979 -0.00030 0.00000 0.06823 0.06705 -0.73274 D38 0.59609 0.00046 0.00000 0.05459 0.05404 0.65013 D39 -3.12834 -0.00048 0.00000 0.06048 0.06021 -3.06814 D40 2.03031 -0.00072 0.00000 -0.00881 -0.00953 2.02078 D41 -2.85700 0.00005 0.00000 -0.02245 -0.02253 -2.87953 D42 -0.29825 -0.00089 0.00000 -0.01656 -0.01637 -0.31462 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.224900 0.001800 NO RMS Displacement 0.062121 0.001200 NO Predicted change in Energy=-2.616042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484555 0.102543 -0.460470 2 6 0 -1.117997 -0.499291 0.740913 3 6 0 -0.194947 0.126111 1.567342 4 6 0 0.170874 -0.112328 -1.548100 5 6 0 1.148717 0.477532 -0.760212 6 6 0 1.500131 -0.107750 0.448484 7 1 0 -2.211894 -0.388896 -1.082537 8 1 0 -1.289550 -1.554012 0.861643 9 1 0 1.353024 1.524313 -0.897797 10 1 0 1.532352 -1.178952 0.519827 11 1 0 2.209706 0.393284 1.083900 12 1 0 -1.511510 1.175297 -0.510165 13 1 0 0.102719 -0.335691 2.492203 14 1 0 -0.192205 1.200636 1.599875 15 1 0 0.100318 -1.183509 -1.582574 16 1 0 -0.115184 0.360710 -2.472339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392800 0.000000 3 C 2.403262 1.387852 0.000000 4 C 1.992374 2.655280 3.145895 0.000000 5 C 2.676674 2.888867 2.710431 1.387400 0.000000 6 C 3.127103 2.663346 2.044461 2.398602 1.388162 7 H 1.075873 2.129265 3.369743 2.443527 3.485441 8 H 2.128423 1.075380 2.125789 3.165146 3.564089 9 H 3.203831 3.589747 3.229256 2.121076 1.075370 10 H 3.421248 2.745026 2.405003 2.695854 2.128290 11 H 4.014620 3.462360 2.467276 3.367477 2.129212 12 H 1.074243 2.127039 2.673980 2.359175 2.761559 13 H 3.380794 2.141011 1.075748 4.047046 3.511930 14 H 2.668520 2.117701 1.075021 3.430080 2.809086 15 H 2.329135 2.711280 3.424070 1.074056 2.129432 16 H 2.447334 3.474223 4.047274 1.076946 2.131308 6 7 8 9 10 6 C 0.000000 7 H 4.025196 0.000000 8 H 3.169336 2.447049 0.000000 9 H 2.120789 4.050079 4.422093 0.000000 10 H 1.074059 4.148631 2.867165 3.057689 0.000000 11 H 1.076236 4.985559 4.010754 2.437264 1.802474 12 H 3.411041 1.806889 3.062720 2.911636 3.983525 13 H 2.486263 4.258994 2.466059 4.063863 2.577830 14 H 2.429316 3.714982 3.055690 2.954804 3.130981 15 H 2.691084 2.495551 2.836053 3.061126 2.543783 16 H 3.370446 2.624815 4.020041 2.447200 3.746731 11 12 13 14 15 11 H 0.000000 12 H 4.123110 0.000000 13 H 2.637065 3.728678 0.000000 14 H 2.585966 2.488670 1.800981 0.000000 15 H 3.747783 3.051561 4.162044 3.987192 0.000000 16 H 4.248884 2.542323 5.017882 4.158646 1.795198 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 -0.853620 -1.279338 -0.259517 2 6 0 -1.397620 -0.122275 0.292897 3 6 0 -1.099385 1.111307 -0.268766 4 6 0 1.065999 -1.111709 0.246955 5 6 0 1.425153 0.124825 -0.269642 6 6 0 0.867361 1.278594 0.263912 7 1 0 -1.106352 -2.228475 0.179536 8 1 0 -1.759938 -0.156140 1.304837 9 1 0 1.822040 0.165589 -1.268260 10 1 0 0.690807 1.331874 1.322020 11 1 0 1.099533 2.227404 -0.187908 12 1 0 -0.686082 -1.312336 -1.320101 13 1 0 -1.505964 2.011670 0.156996 14 1 0 -0.959190 1.161268 -1.333435 15 1 0 0.874978 -1.205135 1.299751 16 1 0 1.482837 -2.004155 -0.188473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6210257 4.0279663 2.4819336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0318130410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000480 0.001271 -0.001290 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618614799 A.U. after 13 cycles NFock= 13 Conv=0.71D-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 0.002736833 0.000728994 -0.002214124 2 6 0.001326318 0.004785190 0.004550484 3 6 -0.005070008 -0.001228998 -0.002183375 4 6 -0.008405047 -0.005716702 -0.005845351 5 6 -0.000361446 0.000403030 0.009947362 6 6 0.005699977 0.002807871 -0.001422758 7 1 0.000592991 0.000592701 -0.001215811 8 1 -0.000946445 0.000159565 0.000504912 9 1 0.000882519 -0.000048919 -0.000750504 10 1 -0.000585842 0.000357754 0.000378487 11 1 0.000438104 -0.000499734 -0.000143186 12 1 -0.003366201 -0.000073910 0.001425704 13 1 0.000778425 -0.001625810 -0.001290568 14 1 0.001971341 -0.000568887 -0.000456814 15 1 0.004517106 -0.000540315 -0.002020053 16 1 -0.000208624 0.000468169 0.000735596 ------------------------------------------------------------------- Cartesian Forces: Max 0.009947362 RMS 0.002970224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008636923 RMS 0.001586481 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17470 0.00682 0.00748 0.01462 0.01560 Eigenvalues --- 0.01774 0.01891 0.01987 0.02107 0.02163 Eigenvalues --- 0.02718 0.03071 0.03462 0.04233 0.04766 Eigenvalues --- 0.05201 0.06416 0.06926 0.07096 0.07287 Eigenvalues --- 0.07635 0.08605 0.10128 0.12042 0.13681 Eigenvalues --- 0.14080 0.15310 0.27341 0.37902 0.38000 Eigenvalues --- 0.38245 0.38315 0.38554 0.38687 0.38708 Eigenvalues --- 0.38768 0.38845 0.38942 0.40610 0.42404 Eigenvalues --- 0.51580 0.564401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A10 A1 A25 D36 1 0.26861 -0.26408 0.25051 -0.24545 0.19352 D3 R1 D35 D37 D4 1 0.19186 0.17741 0.17738 0.17438 0.17388 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03265 0.17741 0.00466 -0.17470 2 R2 -0.65696 -0.04421 -0.00057 0.00682 3 R3 0.00172 0.00107 -0.00041 0.00748 4 R4 0.00143 -0.00137 -0.00016 0.01462 5 R5 -0.03420 -0.14977 0.00136 0.01560 6 R6 0.00000 0.00003 -0.00090 0.01774 7 R7 0.65862 -0.02271 -0.00002 0.01891 8 R8 -0.00171 0.00131 -0.00023 0.01987 9 R9 -0.00142 0.00308 0.00019 0.02107 10 R10 -0.03043 0.17000 0.00094 0.02163 11 R11 -0.00142 -0.00068 0.00039 0.02718 12 R12 -0.00171 0.00486 -0.00012 0.03071 13 R13 0.03150 -0.16385 -0.00432 0.03462 14 R14 0.00000 -0.00038 0.00168 0.04233 15 R15 0.00143 0.00253 -0.00177 0.04766 16 R16 0.00172 0.00093 0.00239 0.05201 17 A1 0.07407 0.25051 -0.00012 0.06416 18 A2 -0.00509 -0.14500 0.00179 0.06926 19 A3 -0.01259 0.00656 0.00036 0.07096 20 A4 -0.01781 -0.03117 -0.00052 0.07287 21 A5 0.00974 0.03037 -0.00151 0.07635 22 A6 -0.01536 -0.00308 0.00053 0.08605 23 A7 0.00108 0.00963 0.00350 0.10128 24 A8 0.00735 -0.04533 0.00298 0.12042 25 A9 -0.00833 0.03895 -0.00046 0.13681 26 A10 -0.07394 -0.26408 0.00050 0.14080 27 A11 0.00416 0.11354 -0.00389 0.15310 28 A12 0.01320 -0.00044 0.00149 0.27341 29 A13 0.01832 0.10425 -0.00253 0.37902 30 A14 -0.00957 -0.03211 0.00045 0.38000 31 A15 0.01510 -0.01333 0.00023 0.38245 32 A16 -0.07229 0.26861 0.00037 0.38315 33 A17 -0.00837 0.00198 0.00084 0.38554 34 A18 0.01755 -0.01463 -0.00063 0.38687 35 A19 0.01440 -0.01075 -0.00033 0.38708 36 A20 0.00257 -0.14853 -0.00022 0.38768 37 A21 0.01603 0.00879 -0.00025 0.38845 38 A22 -0.00143 -0.00647 -0.00064 0.38942 39 A23 -0.00892 -0.02771 0.00453 0.40610 40 A24 0.01048 0.02637 -0.00663 0.42404 41 A25 0.07323 -0.24545 0.00157 0.51580 42 A26 0.00902 -0.02112 -0.00668 0.56440 43 A27 -0.01817 0.06793 0.000001000.00000 44 A28 -0.01510 0.00847 0.000001000.00000 45 A29 -0.00103 0.11026 0.000001000.00000 46 A30 -0.01594 -0.00971 0.000001000.00000 47 D1 0.06373 0.14375 0.000001000.00000 48 D2 0.06507 0.12577 0.000001000.00000 49 D3 0.05492 0.19186 0.000001000.00000 50 D4 0.05626 0.17388 0.000001000.00000 51 D5 -0.00967 -0.06403 0.000001000.00000 52 D6 -0.00833 -0.08200 0.000001000.00000 53 D7 -0.00096 0.08367 0.000001000.00000 54 D8 0.03921 0.00520 0.000001000.00000 55 D9 0.08772 -0.04300 0.000001000.00000 56 D10 -0.08910 0.01364 0.000001000.00000 57 D11 -0.04893 -0.06483 0.000001000.00000 58 D12 -0.00042 -0.11303 0.000001000.00000 59 D13 -0.04048 0.01092 0.000001000.00000 60 D14 -0.00031 -0.06754 0.000001000.00000 61 D15 0.04820 -0.11575 0.000001000.00000 62 D16 0.06307 0.16267 0.000001000.00000 63 D17 0.05492 0.12044 0.000001000.00000 64 D18 -0.01070 -0.06093 0.000001000.00000 65 D19 0.06485 0.16392 0.000001000.00000 66 D20 0.05670 0.12170 0.000001000.00000 67 D21 -0.00892 -0.05968 0.000001000.00000 68 D22 0.00099 0.10751 0.000001000.00000 69 D23 0.04073 0.02922 0.000001000.00000 70 D24 0.08973 0.02937 0.000001000.00000 71 D25 -0.08906 -0.06604 0.000001000.00000 72 D26 -0.04932 -0.14433 0.000001000.00000 73 D27 -0.00032 -0.14418 0.000001000.00000 74 D28 -0.04021 0.01983 0.000001000.00000 75 D29 -0.00047 -0.05846 0.000001000.00000 76 D30 0.04852 -0.05831 0.000001000.00000 77 D31 -0.06031 0.10192 0.000001000.00000 78 D32 -0.06298 0.11807 0.000001000.00000 79 D33 0.01166 -0.09502 0.000001000.00000 80 D34 0.00899 -0.07888 0.000001000.00000 81 D35 -0.05398 0.17738 0.000001000.00000 82 D36 -0.05665 0.19352 0.000001000.00000 83 D37 -0.06270 0.17438 0.000001000.00000 84 D38 0.01057 -0.02804 0.000001000.00000 85 D39 -0.05459 0.17289 0.000001000.00000 86 D40 -0.06430 0.14634 0.000001000.00000 87 D41 0.00897 -0.05608 0.000001000.00000 88 D42 -0.05619 0.14485 0.000001000.00000 RFO step: Lambda0=1.241210974D-04 Lambda=-1.64927926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02466575 RMS(Int)= 0.00041313 Iteration 2 RMS(Cart)= 0.00049455 RMS(Int)= 0.00016421 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 0.00062 0.00000 -0.00395 -0.00399 2.62802 R2 5.90937 0.00235 0.00000 0.03381 0.03374 5.94311 R3 2.03310 0.00003 0.00000 0.00041 0.00041 2.03352 R4 2.03002 -0.00006 0.00000 0.00012 0.00012 2.03015 R5 2.62266 -0.00622 0.00000 -0.00044 -0.00028 2.62238 R6 2.03217 0.00005 0.00000 0.00056 0.00056 2.03274 R7 5.94488 -0.00006 0.00000 -0.00480 -0.00485 5.94003 R8 2.03287 -0.00020 0.00000 0.00020 0.00020 2.03307 R9 2.03150 -0.00058 0.00000 -0.00135 -0.00135 2.03015 R10 2.62181 0.00864 0.00000 0.00565 0.00580 2.62761 R11 2.02967 0.00031 0.00000 0.00076 0.00076 2.03043 R12 2.03513 -0.00037 0.00000 -0.00123 -0.00123 2.03390 R13 2.62325 -0.00238 0.00000 0.00090 0.00087 2.62412 R14 2.03215 0.00022 0.00000 0.00120 0.00120 2.03336 R15 2.02968 -0.00035 0.00000 0.00028 0.00028 2.02996 R16 2.03379 -0.00003 0.00000 -0.00027 -0.00027 2.03352 A1 1.01105 0.00092 0.00000 0.00451 0.00409 1.01513 A2 2.07063 -0.00044 0.00000 0.00259 0.00288 2.07351 A3 2.06919 0.00013 0.00000 0.00550 0.00547 2.07466 A4 2.46963 -0.00021 0.00000 -0.01107 -0.01111 2.45852 A5 1.67554 0.00093 0.00000 0.01136 0.01152 1.68706 A6 1.99593 -0.00060 0.00000 -0.00733 -0.00747 1.98846 A7 2.08743 -0.00028 0.00000 0.00470 0.00471 2.09215 A8 2.06992 0.00011 0.00000 -0.00403 -0.00415 2.06577 A9 2.07284 -0.00006 0.00000 -0.00440 -0.00439 2.06845 A10 0.99259 -0.00073 0.00000 0.01954 0.01964 1.01223 A11 2.09733 0.00067 0.00000 -0.01208 -0.01193 2.08540 A12 2.06024 -0.00014 0.00000 0.01030 0.01021 2.07045 A13 2.47624 -0.00089 0.00000 -0.01711 -0.01702 2.45922 A14 1.67642 -0.00009 0.00000 0.00387 0.00359 1.68001 A15 1.98489 0.00044 0.00000 0.00263 0.00257 1.98746 A16 1.03252 -0.00133 0.00000 -0.02484 -0.02470 1.00782 A17 1.67070 0.00252 0.00000 0.02963 0.02945 1.70015 A18 2.47465 -0.00122 0.00000 -0.01556 -0.01587 2.45878 A19 2.08122 -0.00030 0.00000 -0.00341 -0.00315 2.07807 A20 2.08040 0.00015 0.00000 -0.00513 -0.00574 2.07466 A21 1.97476 -0.00033 0.00000 0.00548 0.00558 1.98035 A22 2.08706 0.00264 0.00000 0.02303 0.02303 2.11009 A23 2.06587 -0.00090 0.00000 -0.00692 -0.00715 2.05872 A24 2.06431 -0.00114 0.00000 -0.00487 -0.00512 2.05919 A25 1.02035 -0.00276 0.00000 -0.01675 -0.01651 1.00385 A26 1.68606 0.00097 0.00000 0.01087 0.01085 1.69691 A27 2.44900 0.00013 0.00000 0.00380 0.00356 2.45256 A28 2.07823 -0.00074 0.00000 0.00013 0.00014 2.07837 A29 2.07681 0.00218 0.00000 0.00191 0.00188 2.07869 A30 1.98811 -0.00075 0.00000 -0.00362 -0.00365 1.98447 D1 0.79625 -0.00076 0.00000 -0.04007 -0.04002 0.75623 D2 -1.99736 -0.00002 0.00000 -0.02734 -0.02721 -2.02456 D3 -3.12649 -0.00072 0.00000 -0.05346 -0.05357 3.10312 D4 0.36309 0.00002 0.00000 -0.04074 -0.04076 0.32233 D5 -0.57264 -0.00256 0.00000 -0.05451 -0.05442 -0.62706 D6 2.91694 -0.00182 0.00000 -0.04179 -0.04161 2.87533 D7 3.12536 -0.00053 0.00000 0.00894 0.00870 3.13406 D8 1.02761 0.00037 0.00000 0.01203 0.01195 1.03956 D9 -1.43550 -0.00014 0.00000 -0.00847 -0.00855 -1.44404 D10 1.43345 -0.00099 0.00000 -0.00607 -0.00609 1.42736 D11 -0.66430 -0.00010 0.00000 -0.00298 -0.00284 -0.66714 D12 -3.12741 -0.00061 0.00000 -0.02348 -0.02334 3.13244 D13 -1.06188 -0.00121 0.00000 0.00694 0.00677 -1.05512 D14 3.12355 -0.00031 0.00000 0.01003 0.01001 3.13356 D15 0.66044 -0.00082 0.00000 -0.01047 -0.01048 0.64996 D16 -0.77362 0.00044 0.00000 0.01660 0.01691 -0.75672 D17 -3.13000 0.00187 0.00000 0.02980 0.02993 -3.10007 D18 0.59073 -0.00006 0.00000 0.02721 0.02741 0.61813 D19 2.01940 -0.00026 0.00000 0.00393 0.00413 2.02353 D20 -0.33698 0.00116 0.00000 0.01713 0.01715 -0.31983 D21 -2.89943 -0.00077 0.00000 0.01454 0.01463 -2.88480 D22 -3.09758 -0.00087 0.00000 -0.04058 -0.04028 -3.13787 D23 -0.98927 -0.00251 0.00000 -0.05752 -0.05744 -1.04671 D24 1.45402 -0.00003 0.00000 -0.00867 -0.00873 1.44529 D25 -1.38591 -0.00019 0.00000 -0.02946 -0.02932 -1.41523 D26 0.72240 -0.00183 0.00000 -0.04640 -0.04648 0.67592 D27 -3.11749 0.00065 0.00000 0.00245 0.00223 -3.11526 D28 1.09657 -0.00094 0.00000 -0.04559 -0.04547 1.05110 D29 -3.07830 -0.00258 0.00000 -0.06253 -0.06263 -3.14093 D30 -0.63501 -0.00010 0.00000 -0.01368 -0.01392 -0.64893 D31 0.74708 0.00215 0.00000 0.01571 0.01570 0.76279 D32 -2.00609 0.00069 0.00000 -0.01477 -0.01492 -2.02101 D33 -0.62115 -0.00057 0.00000 -0.00969 -0.00969 -0.63084 D34 2.90886 -0.00203 0.00000 -0.04018 -0.04032 2.86854 D35 3.11400 0.00042 0.00000 -0.00588 -0.00555 3.10845 D36 0.36082 -0.00104 0.00000 -0.03637 -0.03618 0.32464 D37 -0.73274 -0.00184 0.00000 -0.02992 -0.03022 -0.76296 D38 0.65013 -0.00186 0.00000 -0.02671 -0.02681 0.62332 D39 -3.06814 -0.00081 0.00000 -0.03083 -0.03103 -3.09917 D40 2.02078 -0.00033 0.00000 0.00007 -0.00003 2.02076 D41 -2.87953 -0.00035 0.00000 0.00329 0.00338 -2.87615 D42 -0.31462 0.00070 0.00000 -0.00083 -0.00084 -0.31546 Item Value Threshold Converged? Maximum Force 0.008637 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.095081 0.001800 NO RMS Displacement 0.024712 0.001200 NO Predicted change in Energy=-7.953035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496681 0.104520 -0.458260 2 6 0 -1.138767 -0.483699 0.750009 3 6 0 -0.182897 0.118770 1.555653 4 6 0 0.175435 -0.123481 -1.557774 5 6 0 1.131721 0.475208 -0.745063 6 6 0 1.503488 -0.101355 0.462263 7 1 0 -2.213265 -0.395624 -1.086222 8 1 0 -1.339864 -1.531414 0.887624 9 1 0 1.327944 1.523824 -0.885396 10 1 0 1.548531 -1.171969 0.537645 11 1 0 2.217346 0.406679 1.086994 12 1 0 -1.534086 1.176256 -0.522427 13 1 0 0.117288 -0.361203 2.470518 14 1 0 -0.144854 1.191692 1.594773 15 1 0 0.139261 -1.195613 -1.618448 16 1 0 -0.110600 0.367408 -2.471896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390689 0.000000 3 C 2.404595 1.387703 0.000000 4 C 2.014172 2.680064 3.143329 0.000000 5 C 2.669862 2.882683 2.673681 1.390472 0.000000 6 C 3.144958 2.685236 2.021844 2.417595 1.388623 7 H 1.076092 2.129330 3.371424 2.449961 3.473280 8 H 2.124211 1.075679 2.123192 3.202870 3.577839 9 H 3.189886 3.576221 3.196175 2.119902 1.076007 10 H 3.448850 2.782155 2.387508 2.715787 2.128911 11 H 4.033994 3.488528 2.462458 3.383085 2.130660 12 H 1.074307 2.128572 2.694885 2.384055 2.765423 13 H 3.376319 2.133736 1.075854 4.035719 3.473992 14 H 2.687810 2.123305 1.074309 3.430863 2.760042 15 H 2.390123 2.783840 3.450552 1.074456 2.130592 16 H 2.458671 3.487432 4.035865 1.076294 2.130008 6 7 8 9 10 6 C 0.000000 7 H 4.037159 0.000000 8 H 3.211020 2.439040 0.000000 9 H 2.118539 4.032961 4.426655 0.000000 10 H 1.074209 4.170224 2.931640 3.056306 0.000000 11 H 1.076095 4.999687 4.055823 2.435030 1.800341 12 H 3.439296 1.802764 3.058993 2.905815 4.017517 13 H 2.454008 4.252418 2.449131 4.034993 2.538069 14 H 2.381508 3.739737 3.056700 2.903564 3.093859 15 H 2.718064 2.541186 2.929329 3.057069 2.575915 16 H 3.381466 2.631257 4.050061 2.433863 3.765599 11 12 13 14 15 11 H 0.000000 12 H 4.154001 0.000000 13 H 2.629453 3.748137 0.000000 14 H 2.540487 2.532339 1.801979 0.000000 15 H 3.768978 3.102759 4.173292 4.013071 0.000000 16 H 4.252831 2.545776 5.001026 4.149508 1.798288 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 -0.980374 -1.196179 -0.259630 2 6 0 -1.418264 0.009031 0.278642 3 6 0 -0.969322 1.208387 -0.255882 4 6 0 0.966083 -1.214572 0.257918 5 6 0 1.411021 -0.009080 -0.273334 6 6 0 0.986845 1.202932 0.255226 7 1 0 -1.311113 -2.115787 0.190822 8 1 0 -1.812180 0.008457 1.279599 9 1 0 1.802480 -0.013426 -1.275598 10 1 0 0.827476 1.283414 1.314494 11 1 0 1.318208 2.118400 -0.203138 12 1 0 -0.820523 -1.263089 -1.319868 13 1 0 -1.281689 2.136529 0.189587 14 1 0 -0.802136 1.269179 -1.315359 15 1 0 0.812148 -1.292453 1.318434 16 1 0 1.291397 -2.134342 -0.196617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950930 4.0349818 2.4726091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8114410526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998852 0.000420 -0.000461 0.047909 Ang= 5.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619262232 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000160296 -0.000835814 -0.001985299 2 6 0.002034673 0.000740691 -0.000595804 3 6 -0.000353061 0.001189944 0.001710781 4 6 -0.000878321 -0.000950066 0.000552592 5 6 0.001005118 0.000361360 0.000745372 6 6 0.000189313 -0.001257748 -0.001813299 7 1 -0.000267358 0.000486531 -0.000138041 8 1 -0.000166621 0.000111169 0.000153554 9 1 0.000179595 -0.000003515 -0.000148259 10 1 0.000075924 -0.000041568 -0.000475492 11 1 -0.000408145 0.000330533 -0.000026226 12 1 -0.000670237 -0.000147276 0.000331343 13 1 -0.000371738 -0.000212186 0.000008884 14 1 -0.000394075 -0.000128800 0.000781775 15 1 0.000443923 -0.000021109 0.000489543 16 1 -0.000258695 0.000377852 0.000408577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034673 RMS 0.000737032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846709 RMS 0.000596143 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16362 0.00684 0.00751 0.01111 0.01650 Eigenvalues --- 0.01778 0.01940 0.02028 0.02142 0.02150 Eigenvalues --- 0.02672 0.03123 0.04121 0.04443 0.04990 Eigenvalues --- 0.05402 0.06422 0.06959 0.07200 0.07566 Eigenvalues --- 0.07815 0.08534 0.10008 0.12952 0.13840 Eigenvalues --- 0.14086 0.15365 0.27384 0.37911 0.38003 Eigenvalues --- 0.38250 0.38316 0.38554 0.38688 0.38709 Eigenvalues --- 0.38775 0.38850 0.38943 0.40694 0.42471 Eigenvalues --- 0.51763 0.571241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 A16 A25 A10 D36 1 0.26339 0.25807 -0.25772 -0.25305 0.18201 R1 D35 R10 D16 D3 1 0.18146 0.17459 0.17458 0.17424 0.17134 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03241 0.18146 0.00289 -0.16362 2 R2 -0.65892 -0.03174 -0.00038 0.00684 3 R3 0.00172 0.00171 -0.00058 0.00751 4 R4 0.00143 -0.00095 -0.00090 0.01111 5 R5 -0.03251 -0.16063 -0.00012 0.01650 6 R6 0.00000 0.00004 0.00017 0.01778 7 R7 0.65859 -0.02650 0.00005 0.01940 8 R8 -0.00172 0.00147 -0.00027 0.02028 9 R9 -0.00143 0.00319 -0.00005 0.02142 10 R10 -0.03251 0.17458 0.00001 0.02150 11 R11 -0.00143 0.00063 0.00030 0.02672 12 R12 -0.00172 0.00517 0.00023 0.03123 13 R13 0.03252 -0.16100 0.00090 0.04121 14 R14 0.00000 0.00021 0.00040 0.04443 15 R15 0.00143 0.00261 0.00081 0.04990 16 R16 0.00172 0.00118 -0.00020 0.05402 17 A1 0.07319 0.26339 -0.00027 0.06422 18 A2 -0.00288 -0.15273 -0.00002 0.06959 19 A3 -0.01412 0.00920 -0.00028 0.07200 20 A4 -0.01729 -0.02800 0.00056 0.07566 21 A5 0.00915 0.01932 0.00164 0.07815 22 A6 -0.01578 0.00133 0.00025 0.08534 23 A7 0.00003 -0.00404 0.00138 0.10008 24 A8 0.00868 -0.04013 -0.00240 0.12952 25 A9 -0.00872 0.04373 0.00019 0.13840 26 A10 -0.07347 -0.25305 0.00013 0.14086 27 A11 0.00258 0.10776 0.00126 0.15365 28 A12 0.01375 0.00322 -0.00059 0.27384 29 A13 0.01777 0.09895 -0.00004 0.37911 30 A14 -0.00886 -0.04590 -0.00011 0.38003 31 A15 0.01575 -0.00375 -0.00021 0.38250 32 A16 -0.07331 0.25807 0.00013 0.38316 33 A17 -0.00866 0.02247 -0.00003 0.38554 34 A18 0.01662 -0.02065 0.00006 0.38688 35 A19 0.01486 -0.00759 0.00007 0.38709 36 A20 0.00289 -0.14495 0.00026 0.38775 37 A21 0.01552 -0.00082 -0.00018 0.38850 38 A22 -0.00007 0.01359 -0.00008 0.38943 39 A23 -0.00861 -0.03655 -0.00019 0.40694 40 A24 0.00866 0.01940 -0.00032 0.42471 41 A25 0.07345 -0.25772 -0.00037 0.51763 42 A26 0.00832 -0.01910 0.00252 0.57124 43 A27 -0.01676 0.06772 0.000001000.00000 44 A28 -0.01455 0.01448 0.000001000.00000 45 A29 -0.00222 0.11542 0.000001000.00000 46 A30 -0.01550 -0.01276 0.000001000.00000 47 D1 0.06183 0.11175 0.000001000.00000 48 D2 0.06363 0.10413 0.000001000.00000 49 D3 0.05402 0.17134 0.000001000.00000 50 D4 0.05582 0.16373 0.000001000.00000 51 D5 -0.01071 -0.08656 0.000001000.00000 52 D6 -0.00891 -0.09418 0.000001000.00000 53 D7 -0.00034 0.08148 0.000001000.00000 54 D8 0.03896 -0.00566 0.000001000.00000 55 D9 0.08769 -0.05473 0.000001000.00000 56 D10 -0.08809 0.01623 0.000001000.00000 57 D11 -0.04879 -0.07091 0.000001000.00000 58 D12 -0.00007 -0.11998 0.000001000.00000 59 D13 -0.03955 0.02113 0.000001000.00000 60 D14 -0.00025 -0.06600 0.000001000.00000 61 D15 0.04848 -0.11508 0.000001000.00000 62 D16 0.06166 0.17424 0.000001000.00000 63 D17 0.05454 0.13651 0.000001000.00000 64 D18 -0.01066 -0.06288 0.000001000.00000 65 D19 0.06342 0.16470 0.000001000.00000 66 D20 0.05630 0.12697 0.000001000.00000 67 D21 -0.00890 -0.07241 0.000001000.00000 68 D22 0.00008 0.09894 0.000001000.00000 69 D23 0.03911 0.02051 0.000001000.00000 70 D24 0.08810 0.03017 0.000001000.00000 71 D25 -0.08801 -0.05839 0.000001000.00000 72 D26 -0.04898 -0.13681 0.000001000.00000 73 D27 0.00001 -0.12715 0.000001000.00000 74 D28 -0.03948 0.00561 0.000001000.00000 75 D29 -0.00044 -0.07281 0.000001000.00000 76 D30 0.04854 -0.06315 0.000001000.00000 77 D31 -0.06141 0.10978 0.000001000.00000 78 D32 -0.06303 0.11720 0.000001000.00000 79 D33 0.01108 -0.10134 0.000001000.00000 80 D34 0.00946 -0.09393 0.000001000.00000 81 D35 -0.05385 0.17459 0.000001000.00000 82 D36 -0.05547 0.18201 0.000001000.00000 83 D37 -0.06120 0.17080 0.000001000.00000 84 D38 0.01141 -0.04267 0.000001000.00000 85 D39 -0.05368 0.17125 0.000001000.00000 86 D40 -0.06300 0.15227 0.000001000.00000 87 D41 0.00960 -0.06120 0.000001000.00000 88 D42 -0.05549 0.15272 0.000001000.00000 RFO step: Lambda0=5.110966741D-05 Lambda=-3.11195645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01730175 RMS(Int)= 0.00024981 Iteration 2 RMS(Cart)= 0.00024857 RMS(Int)= 0.00010457 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00143 0.00000 -0.00432 -0.00424 2.62378 R2 5.94311 0.00025 0.00000 0.01410 0.01400 5.95711 R3 2.03352 0.00003 0.00000 -0.00027 -0.00027 2.03325 R4 2.03015 -0.00014 0.00000 -0.00007 -0.00007 2.03007 R5 2.62238 0.00073 0.00000 0.00465 0.00474 2.62712 R6 2.03274 -0.00006 0.00000 0.00054 0.00054 2.03328 R7 5.94003 0.00021 0.00000 0.01875 0.01869 5.95873 R8 2.03307 0.00000 0.00000 0.00028 0.00028 2.03334 R9 2.03015 -0.00011 0.00000 -0.00020 -0.00020 2.02995 R10 2.62761 -0.00043 0.00000 -0.00507 -0.00499 2.62262 R11 2.03043 -0.00002 0.00000 -0.00088 -0.00088 2.02955 R12 2.03390 -0.00011 0.00000 -0.00098 -0.00098 2.03292 R13 2.62412 -0.00185 0.00000 0.00148 0.00156 2.62568 R14 2.03336 0.00005 0.00000 -0.00053 -0.00053 2.03283 R15 2.02996 0.00001 0.00000 -0.00003 -0.00003 2.02993 R16 2.03352 -0.00013 0.00000 -0.00038 -0.00038 2.03315 A1 1.01513 0.00025 0.00000 -0.01473 -0.01461 1.00052 A2 2.07351 0.00019 0.00000 0.00668 0.00635 2.07986 A3 2.07466 -0.00033 0.00000 0.00580 0.00589 2.08055 A4 2.45852 -0.00057 0.00000 -0.02593 -0.02585 2.43267 A5 1.68706 0.00077 0.00000 0.02785 0.02784 1.71490 A6 1.98846 -0.00024 0.00000 -0.00506 -0.00499 1.98347 A7 2.09215 0.00094 0.00000 0.02434 0.02442 2.11657 A8 2.06577 -0.00049 0.00000 -0.00840 -0.00847 2.05731 A9 2.06845 -0.00020 0.00000 -0.01126 -0.01135 2.05710 A10 1.01223 -0.00165 0.00000 -0.01154 -0.01157 1.00066 A11 2.08540 0.00095 0.00000 -0.00873 -0.00912 2.07628 A12 2.07045 -0.00008 0.00000 0.01124 0.01128 2.08173 A13 2.45922 0.00008 0.00000 -0.02124 -0.02142 2.43781 A14 1.68001 0.00099 0.00000 0.03469 0.03472 1.71473 A15 1.98746 -0.00064 0.00000 -0.00508 -0.00489 1.98257 A16 1.00782 0.00135 0.00000 0.00353 0.00357 1.01139 A17 1.70015 -0.00026 0.00000 -0.00940 -0.00948 1.69067 A18 2.45878 -0.00077 0.00000 -0.01198 -0.01200 2.44677 A19 2.07807 -0.00011 0.00000 -0.00483 -0.00483 2.07324 A20 2.07466 -0.00093 0.00000 0.00382 0.00387 2.07853 A21 1.98035 0.00076 0.00000 0.01113 0.01099 1.99133 A22 2.11009 -0.00120 0.00000 -0.01400 -0.01385 2.09623 A23 2.05872 0.00036 0.00000 0.00914 0.00902 2.06775 A24 2.05919 0.00076 0.00000 0.00957 0.00946 2.06864 A25 1.00385 -0.00045 0.00000 0.00821 0.00809 1.01194 A26 1.69691 -0.00017 0.00000 -0.01668 -0.01669 1.68022 A27 2.45256 0.00017 0.00000 0.01592 0.01603 2.46859 A28 2.07837 -0.00012 0.00000 -0.00601 -0.00597 2.07240 A29 2.07869 0.00012 0.00000 -0.00515 -0.00518 2.07351 A30 1.98447 0.00017 0.00000 0.00518 0.00513 1.98960 D1 0.75623 0.00166 0.00000 0.01730 0.01748 0.77371 D2 -2.02456 0.00093 0.00000 0.00547 0.00551 -2.01906 D3 3.10312 0.00096 0.00000 -0.01809 -0.01799 3.08513 D4 0.32233 0.00023 0.00000 -0.02992 -0.02996 0.29236 D5 -0.62706 0.00020 0.00000 -0.00627 -0.00621 -0.63326 D6 2.87533 -0.00052 0.00000 -0.01810 -0.01818 2.85715 D7 3.13406 0.00089 0.00000 0.01083 0.01100 -3.13812 D8 1.03956 0.00082 0.00000 0.00885 0.00901 1.04857 D9 -1.44404 0.00049 0.00000 0.00409 0.00422 -1.43983 D10 1.42736 0.00001 0.00000 0.00493 0.00487 1.43223 D11 -0.66714 -0.00006 0.00000 0.00295 0.00288 -0.66426 D12 3.13244 -0.00038 0.00000 -0.00180 -0.00191 3.13053 D13 -1.05512 -0.00006 0.00000 0.00298 0.00298 -1.05214 D14 3.13356 -0.00013 0.00000 0.00100 0.00099 3.13456 D15 0.64996 -0.00045 0.00000 -0.00376 -0.00380 0.64616 D16 -0.75672 -0.00053 0.00000 -0.01714 -0.01725 -0.77397 D17 -3.10007 -0.00002 0.00000 0.00747 0.00721 -3.09286 D18 0.61813 -0.00025 0.00000 0.01385 0.01386 0.63199 D19 2.02353 0.00013 0.00000 -0.00469 -0.00469 2.01884 D20 -0.31983 0.00064 0.00000 0.01992 0.01977 -0.30005 D21 -2.88480 0.00042 0.00000 0.02631 0.02642 -2.85838 D22 -3.13787 0.00008 0.00000 -0.00757 -0.00776 3.13756 D23 -1.04671 -0.00016 0.00000 -0.00798 -0.00814 -1.05485 D24 1.44529 -0.00030 0.00000 -0.02369 -0.02378 1.42151 D25 -1.41523 -0.00029 0.00000 -0.02578 -0.02568 -1.44092 D26 0.67592 -0.00054 0.00000 -0.02619 -0.02607 0.64986 D27 -3.11526 -0.00068 0.00000 -0.04190 -0.04171 3.12622 D28 1.05110 0.00044 0.00000 -0.00095 -0.00103 1.05006 D29 -3.14093 0.00020 0.00000 -0.00136 -0.00141 3.14084 D30 -0.64893 0.00006 0.00000 -0.01707 -0.01706 -0.66599 D31 0.76279 0.00053 0.00000 -0.00066 -0.00073 0.76206 D32 -2.02101 0.00060 0.00000 -0.01746 -0.01749 -2.03850 D33 -0.63084 -0.00011 0.00000 0.00619 0.00619 -0.62465 D34 2.86854 -0.00004 0.00000 -0.01062 -0.01057 2.85797 D35 3.10845 0.00014 0.00000 -0.01571 -0.01577 3.09267 D36 0.32464 0.00021 0.00000 -0.03252 -0.03253 0.29211 D37 -0.76296 0.00066 0.00000 0.00029 0.00038 -0.76258 D38 0.62332 0.00021 0.00000 -0.01241 -0.01241 0.61091 D39 -3.09917 0.00057 0.00000 -0.02186 -0.02177 -3.12094 D40 2.02076 0.00051 0.00000 0.01702 0.01706 2.03781 D41 -2.87615 0.00006 0.00000 0.00432 0.00427 -2.87189 D42 -0.31546 0.00043 0.00000 -0.00513 -0.00509 -0.32055 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.081520 0.001800 NO RMS Displacement 0.017271 0.001200 NO Predicted change in Energy=-1.323825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507756 0.106490 -0.461160 2 6 0 -1.131059 -0.470150 0.744398 3 6 0 -0.182207 0.128501 1.565359 4 6 0 0.184490 -0.124202 -1.556256 5 6 0 1.138097 0.480275 -0.749210 6 6 0 1.500125 -0.103350 0.458635 7 1 0 -2.206103 -0.411722 -1.094748 8 1 0 -1.325569 -1.519306 0.882721 9 1 0 1.349402 1.524355 -0.898986 10 1 0 1.527472 -1.175030 0.526769 11 1 0 2.227430 0.393065 1.076817 12 1 0 -1.572897 1.176387 -0.532781 13 1 0 0.115348 -0.373141 2.469567 14 1 0 -0.151277 1.199804 1.637912 15 1 0 0.151228 -1.196656 -1.603081 16 1 0 -0.116725 0.364676 -2.465961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388447 0.000000 3 C 2.421641 1.390209 0.000000 4 C 2.028830 2.672706 3.153222 0.000000 5 C 2.687606 2.878062 2.687783 1.387833 0.000000 6 C 3.152365 2.671953 2.027025 2.406474 1.389450 7 H 1.075948 2.131101 3.385878 2.451651 3.478322 8 H 2.117173 1.075963 2.118618 3.189859 3.568077 9 H 3.219532 3.582102 3.219819 2.122914 1.075726 10 H 3.439609 2.758986 2.387648 2.691994 2.125975 11 H 4.049583 3.483547 2.472856 3.372572 2.128057 12 H 1.074268 2.130138 2.726587 2.414010 2.807295 13 H 3.384328 2.130529 1.076000 4.034105 3.483513 14 H 2.727907 2.132391 1.074203 3.473966 2.806877 15 H 2.398833 2.771774 3.450541 1.073991 2.124877 16 H 2.453743 3.468748 4.038764 1.075777 2.129595 6 7 8 9 10 6 C 0.000000 7 H 4.030412 0.000000 8 H 3.188939 2.431556 0.000000 9 H 2.124918 4.053188 4.426492 0.000000 10 H 1.074193 4.141441 2.895699 3.057968 0.000000 11 H 1.075895 5.001959 4.039634 2.440194 1.803169 12 H 3.473341 1.799679 3.054763 2.965640 4.032877 13 H 2.456469 4.253818 2.430642 4.058390 2.532111 14 H 2.411645 3.779783 3.056606 2.965336 3.113306 15 H 2.695463 2.536046 2.909338 3.055368 2.535898 16 H 3.374392 2.616967 4.027948 2.439221 3.745733 11 12 13 14 15 11 H 0.000000 12 H 4.200820 0.000000 13 H 2.643429 3.776944 0.000000 14 H 2.573694 2.594891 1.799137 0.000000 15 H 3.744287 3.122416 4.155230 4.042099 0.000000 16 H 4.248194 2.552743 4.995766 4.188127 1.803918 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 -0.983968 -1.209965 -0.255846 2 6 0 -1.407013 0.000379 0.276961 3 6 0 -0.982277 1.211675 -0.256933 4 6 0 0.979202 -1.203323 0.256083 5 6 0 1.416243 -0.001027 -0.282026 6 6 0 0.978825 1.203151 0.255741 7 1 0 -1.291552 -2.126718 0.215982 8 1 0 -1.790685 0.000846 1.282193 9 1 0 1.819324 -0.001941 -1.279378 10 1 0 0.813809 1.265986 1.315322 11 1 0 1.315687 2.122655 -0.189888 12 1 0 -0.848614 -1.296403 -1.318042 13 1 0 -1.296858 2.127096 0.212981 14 1 0 -0.845362 1.298486 -1.318832 15 1 0 0.826238 -1.269881 1.317039 16 1 0 1.291939 -2.125457 -0.201259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5836342 4.0207308 2.4653485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5576300945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000178 -0.001918 -0.002910 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619154605 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.001040907 -0.000390024 0.000576377 2 6 -0.001657300 -0.000624641 0.001430184 3 6 0.000548544 -0.000168256 -0.001594763 4 6 -0.000803989 0.001865991 -0.000856833 5 6 -0.000403460 -0.000751001 0.000170350 6 6 0.000197684 0.001001947 0.000410357 7 1 -0.000602438 -0.000215979 0.000895095 8 1 0.000452059 -0.000260386 -0.000222652 9 1 -0.000348021 -0.000031377 0.000436315 10 1 0.000664581 0.000088925 -0.000012167 11 1 -0.000458150 -0.000200994 0.000881690 12 1 0.001609393 0.000133086 -0.000297674 13 1 -0.000596528 -0.000195462 0.000072877 14 1 0.000440760 0.000194444 -0.001230838 15 1 -0.000673709 0.000021565 -0.000056069 16 1 0.000589667 -0.000467838 -0.000602250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865991 RMS 0.000736040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667915 RMS 0.000649376 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16953 0.00682 0.00814 0.01426 0.01639 Eigenvalues --- 0.01789 0.01937 0.02117 0.02162 0.02312 Eigenvalues --- 0.02787 0.03162 0.04429 0.04860 0.04876 Eigenvalues --- 0.05412 0.06425 0.07093 0.07253 0.07632 Eigenvalues --- 0.08060 0.08508 0.10520 0.13576 0.13908 Eigenvalues --- 0.14124 0.16154 0.27682 0.37914 0.38006 Eigenvalues --- 0.38256 0.38316 0.38555 0.38689 0.38712 Eigenvalues --- 0.38789 0.38853 0.38946 0.40739 0.42500 Eigenvalues --- 0.51997 0.575081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 A10 A25 D36 1 0.26311 0.25859 -0.25504 -0.25383 0.19891 R1 D3 D35 D37 D4 1 0.18258 0.18225 0.18094 0.17814 0.17591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03285 0.18258 -0.00106 -0.16953 2 R2 -0.65889 -0.03904 0.00015 0.00682 3 R3 0.00172 0.00178 0.00011 0.00814 4 R4 0.00143 -0.00087 0.00060 0.01426 5 R5 -0.03270 -0.15935 0.00019 0.01639 6 R6 0.00000 -0.00051 0.00012 0.01789 7 R7 0.65896 -0.04309 0.00015 0.01937 8 R8 -0.00172 0.00130 0.00013 0.02117 9 R9 -0.00143 0.00308 0.00007 0.02162 10 R10 -0.03244 0.17096 0.00069 0.02312 11 R11 -0.00143 0.00062 0.00069 0.02787 12 R12 -0.00172 0.00537 -0.00070 0.03162 13 R13 0.03253 -0.16184 0.00006 0.04429 14 R14 0.00000 0.00062 -0.00124 0.04860 15 R15 0.00143 0.00258 0.00131 0.04876 16 R16 0.00172 0.00124 0.00006 0.05412 17 A1 0.07397 0.25859 -0.00026 0.06425 18 A2 -0.00110 -0.14571 -0.00075 0.07093 19 A3 -0.01520 0.00611 0.00075 0.07253 20 A4 -0.01730 -0.02299 0.00011 0.07632 21 A5 0.00863 0.01744 0.00132 0.08060 22 A6 -0.01558 0.00047 -0.00052 0.08508 23 A7 -0.00025 -0.00680 -0.00148 0.10520 24 A8 0.00832 -0.03848 0.00277 0.13576 25 A9 -0.00807 0.04456 -0.00083 0.13908 26 A10 -0.07393 -0.25504 0.00010 0.14124 27 A11 0.00172 0.11531 -0.00233 0.16154 28 A12 0.01510 0.00347 0.00153 0.27682 29 A13 0.01703 0.10181 0.00008 0.37914 30 A14 -0.00863 -0.04925 0.00003 0.38006 31 A15 0.01548 -0.00830 0.00029 0.38256 32 A16 -0.07316 0.26311 -0.00004 0.38316 33 A17 -0.00925 0.02022 0.00003 0.38555 34 A18 0.01766 -0.01517 -0.00010 0.38689 35 A19 0.01420 -0.00520 -0.00010 0.38712 36 A20 0.00172 -0.14775 -0.00049 0.38789 37 A21 0.01593 -0.00018 0.00017 0.38853 38 A22 0.00044 0.00540 -0.00003 0.38946 39 A23 -0.00812 -0.03401 0.00009 0.40739 40 A24 0.00773 0.02182 0.00002 0.42500 41 A25 0.07268 -0.25383 0.00046 0.51997 42 A26 0.00927 -0.02271 -0.00294 0.57508 43 A27 -0.01702 0.06756 0.000001000.00000 44 A28 -0.01363 0.01380 0.000001000.00000 45 A29 -0.00351 0.11620 0.000001000.00000 46 A30 -0.01569 -0.01075 0.000001000.00000 47 D1 0.06164 0.11363 0.000001000.00000 48 D2 0.06320 0.10729 0.000001000.00000 49 D3 0.05384 0.18225 0.000001000.00000 50 D4 0.05540 0.17591 0.000001000.00000 51 D5 -0.01118 -0.07958 0.000001000.00000 52 D6 -0.00962 -0.08592 0.000001000.00000 53 D7 -0.00062 0.07373 0.000001000.00000 54 D8 0.03903 -0.01770 0.000001000.00000 55 D9 0.08760 -0.06444 0.000001000.00000 56 D10 -0.08751 0.01635 0.000001000.00000 57 D11 -0.04787 -0.07507 0.000001000.00000 58 D12 0.00071 -0.12182 0.000001000.00000 59 D13 -0.03909 0.01888 0.000001000.00000 60 D14 0.00055 -0.07255 0.000001000.00000 61 D15 0.04912 -0.11929 0.000001000.00000 62 D16 0.06166 0.16680 0.000001000.00000 63 D17 0.05370 0.12722 0.000001000.00000 64 D18 -0.01126 -0.07520 0.000001000.00000 65 D19 0.06324 0.15717 0.000001000.00000 66 D20 0.05529 0.11759 0.000001000.00000 67 D21 -0.00967 -0.08483 0.000001000.00000 68 D22 -0.00019 0.10223 0.000001000.00000 69 D23 0.03896 0.02499 0.000001000.00000 70 D24 0.08709 0.04080 0.000001000.00000 71 D25 -0.08721 -0.04177 0.000001000.00000 72 D26 -0.04806 -0.11900 0.000001000.00000 73 D27 0.00007 -0.10320 0.000001000.00000 74 D28 -0.03864 0.01540 0.000001000.00000 75 D29 0.00051 -0.06184 0.000001000.00000 76 D30 0.04864 -0.04603 0.000001000.00000 77 D31 -0.06198 0.10412 0.000001000.00000 78 D32 -0.06359 0.12209 0.000001000.00000 79 D33 0.01050 -0.10494 0.000001000.00000 80 D34 0.00889 -0.08697 0.000001000.00000 81 D35 -0.05413 0.18094 0.000001000.00000 82 D36 -0.05574 0.19891 0.000001000.00000 83 D37 -0.06227 0.17814 0.000001000.00000 84 D38 0.01029 -0.03683 0.000001000.00000 85 D39 -0.05420 0.17501 0.000001000.00000 86 D40 -0.06371 0.14940 0.000001000.00000 87 D41 0.00885 -0.06557 0.000001000.00000 88 D42 -0.05564 0.14626 0.000001000.00000 RFO step: Lambda0=6.663332624D-06 Lambda=-3.35066209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01174046 RMS(Int)= 0.00011105 Iteration 2 RMS(Cart)= 0.00010588 RMS(Int)= 0.00003064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62378 -0.00131 0.00000 0.00140 0.00142 2.62520 R2 5.95711 -0.00073 0.00000 -0.00867 -0.00870 5.94840 R3 2.03325 -0.00003 0.00000 0.00009 0.00009 2.03334 R4 2.03007 0.00005 0.00000 -0.00014 -0.00014 2.02993 R5 2.62712 -0.00122 0.00000 -0.00245 -0.00243 2.62469 R6 2.03328 0.00014 0.00000 -0.00016 -0.00016 2.03311 R7 5.95873 -0.00047 0.00000 -0.00929 -0.00930 5.94943 R8 2.03334 -0.00001 0.00000 -0.00011 -0.00011 2.03324 R9 2.02995 0.00012 0.00000 -0.00003 -0.00003 2.02992 R10 2.62262 0.00108 0.00000 0.00278 0.00280 2.62543 R11 2.02955 0.00000 0.00000 0.00043 0.00043 2.02998 R12 2.03292 0.00013 0.00000 0.00034 0.00034 2.03326 R13 2.62568 0.00130 0.00000 -0.00115 -0.00113 2.62455 R14 2.03283 -0.00016 0.00000 0.00016 0.00016 2.03299 R15 2.02993 -0.00007 0.00000 0.00001 0.00001 2.02994 R16 2.03315 0.00010 0.00000 0.00007 0.00007 2.03321 A1 1.00052 0.00019 0.00000 0.00640 0.00642 1.00694 A2 2.07986 -0.00016 0.00000 -0.00249 -0.00259 2.07728 A3 2.08055 -0.00020 0.00000 -0.00475 -0.00473 2.07582 A4 2.43267 0.00112 0.00000 0.02003 0.02007 2.45273 A5 1.71490 -0.00151 0.00000 -0.02020 -0.02020 1.69470 A6 1.98347 0.00047 0.00000 0.00334 0.00336 1.98683 A7 2.11657 -0.00097 0.00000 -0.01218 -0.01215 2.10442 A8 2.05731 0.00046 0.00000 0.00501 0.00500 2.06230 A9 2.05710 0.00027 0.00000 0.00565 0.00563 2.06272 A10 1.00066 0.00130 0.00000 0.00793 0.00792 1.00858 A11 2.07628 -0.00100 0.00000 0.00187 0.00174 2.07802 A12 2.08173 0.00005 0.00000 -0.00592 -0.00589 2.07584 A13 2.43781 0.00057 0.00000 0.01406 0.01404 2.45184 A14 1.71473 -0.00146 0.00000 -0.02009 -0.02008 1.69466 A15 1.98257 0.00077 0.00000 0.00356 0.00362 1.98618 A16 1.01139 -0.00133 0.00000 -0.00537 -0.00535 1.00603 A17 1.69067 0.00026 0.00000 0.00310 0.00308 1.69375 A18 2.44677 0.00069 0.00000 0.00688 0.00686 2.45363 A19 2.07324 0.00002 0.00000 0.00143 0.00144 2.07468 A20 2.07853 0.00091 0.00000 0.00033 0.00036 2.07889 A21 1.99133 -0.00067 0.00000 -0.00456 -0.00459 1.98674 A22 2.09623 0.00166 0.00000 0.00646 0.00649 2.10272 A23 2.06775 -0.00070 0.00000 -0.00440 -0.00444 2.06331 A24 2.06864 -0.00092 0.00000 -0.00457 -0.00460 2.06404 A25 1.01194 -0.00017 0.00000 -0.00394 -0.00396 1.00798 A26 1.68022 0.00061 0.00000 0.01305 0.01304 1.69326 A27 2.46859 -0.00048 0.00000 -0.01445 -0.01440 2.45419 A28 2.07240 0.00019 0.00000 0.00175 0.00176 2.07415 A29 2.07351 0.00015 0.00000 0.00460 0.00461 2.07812 A30 1.98960 -0.00025 0.00000 -0.00278 -0.00280 1.98680 D1 0.77371 -0.00167 0.00000 -0.00976 -0.00971 0.76400 D2 -2.01906 -0.00094 0.00000 -0.00610 -0.00608 -2.02514 D3 3.08513 -0.00023 0.00000 0.01626 0.01628 3.10141 D4 0.29236 0.00049 0.00000 0.01992 0.01991 0.31227 D5 -0.63326 0.00012 0.00000 0.00998 0.00999 -0.62327 D6 2.85715 0.00084 0.00000 0.01365 0.01362 2.87078 D7 -3.13812 -0.00042 0.00000 0.00001 0.00005 -3.13807 D8 1.04857 -0.00029 0.00000 0.00558 0.00562 1.05419 D9 -1.43983 -0.00014 0.00000 0.00982 0.00984 -1.42999 D10 1.43223 0.00018 0.00000 0.00671 0.00669 1.43892 D11 -0.66426 0.00031 0.00000 0.01228 0.01226 -0.65201 D12 3.13053 0.00045 0.00000 0.01651 0.01647 -3.13619 D13 -1.05214 0.00029 0.00000 0.00626 0.00628 -1.04586 D14 3.13456 0.00042 0.00000 0.01184 0.01184 -3.13679 D15 0.64616 0.00057 0.00000 0.01607 0.01606 0.66222 D16 -0.77397 0.00125 0.00000 0.01039 0.01034 -0.76362 D17 -3.09286 0.00000 0.00000 -0.00706 -0.00712 -3.09998 D18 0.63199 0.00010 0.00000 -0.00731 -0.00731 0.62468 D19 2.01884 0.00056 0.00000 0.00660 0.00659 2.02543 D20 -0.30005 -0.00069 0.00000 -0.01085 -0.01088 -0.31093 D21 -2.85838 -0.00059 0.00000 -0.01110 -0.01107 -2.86945 D22 3.13756 0.00042 0.00000 0.00286 0.00280 3.14036 D23 -1.05485 0.00056 0.00000 0.00374 0.00369 -1.05116 D24 1.42151 0.00074 0.00000 0.01149 0.01145 1.43296 D25 -1.44092 -0.00005 0.00000 0.00776 0.00779 -1.43313 D26 0.64986 0.00009 0.00000 0.00864 0.00868 0.65854 D27 3.12622 0.00027 0.00000 0.01639 0.01645 -3.14052 D28 1.05006 -0.00034 0.00000 -0.00161 -0.00162 1.04844 D29 3.14084 -0.00019 0.00000 -0.00072 -0.00073 3.14011 D30 -0.66599 -0.00002 0.00000 0.00702 0.00703 -0.65895 D31 0.76206 -0.00009 0.00000 0.00406 0.00404 0.76610 D32 -2.03850 -0.00004 0.00000 0.01320 0.01320 -2.02531 D33 -0.62465 0.00046 0.00000 0.00454 0.00454 -0.62011 D34 2.85797 0.00051 0.00000 0.01368 0.01370 2.87167 D35 3.09267 0.00019 0.00000 0.01122 0.01121 3.10388 D36 0.29211 0.00024 0.00000 0.02037 0.02037 0.31248 D37 -0.76258 -0.00038 0.00000 -0.00332 -0.00330 -0.76588 D38 0.61091 0.00019 0.00000 0.01047 0.01047 0.62137 D39 -3.12094 0.00026 0.00000 0.01599 0.01603 -3.10491 D40 2.03781 -0.00040 0.00000 -0.01244 -0.01243 2.02538 D41 -2.87189 0.00018 0.00000 0.00135 0.00134 -2.87055 D42 -0.32055 0.00025 0.00000 0.00688 0.00690 -0.31364 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.050742 0.001800 NO RMS Displacement 0.011749 0.001200 NO Predicted change in Energy=-1.653922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502574 0.103193 -0.459784 2 6 0 -1.134244 -0.476745 0.747643 3 6 0 -0.180144 0.124637 1.558287 4 6 0 0.181822 -0.123201 -1.559301 5 6 0 1.133520 0.478992 -0.745768 6 6 0 1.500683 -0.104747 0.459785 7 1 0 -2.216594 -0.403003 -1.085650 8 1 0 -1.334653 -1.524177 0.889894 9 1 0 1.332958 1.526818 -0.885980 10 1 0 1.544157 -1.176098 0.524730 11 1 0 2.214724 0.398258 1.088081 12 1 0 -1.546045 1.174204 -0.530072 13 1 0 0.115067 -0.365155 2.469663 14 1 0 -0.144375 1.196924 1.611215 15 1 0 0.147506 -1.195622 -1.611078 16 1 0 -0.111808 0.365720 -2.471671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389199 0.000000 3 C 2.412859 1.388925 0.000000 4 C 2.024199 2.679368 3.148301 0.000000 5 C 2.678059 2.878622 2.675808 1.389317 0.000000 6 C 3.147760 2.676581 2.021015 2.411730 1.388854 7 H 1.075997 2.130230 3.378748 2.460698 3.480905 8 H 2.120886 1.075878 2.120903 3.203277 3.574906 9 H 3.201342 3.573524 3.198442 2.121565 1.075814 10 H 3.447958 2.777159 2.394445 2.703281 2.126525 11 H 4.037480 3.478090 2.455881 3.378349 2.130381 12 H 1.074194 2.127854 2.707124 2.393345 2.776674 13 H 3.379019 2.130395 1.075942 4.036774 3.476899 14 H 2.707394 2.127619 1.074188 3.449827 2.775574 15 H 2.394820 2.779070 3.448958 1.074218 2.127279 16 H 2.459846 3.481250 4.037741 1.075956 2.131294 6 7 8 9 10 6 C 0.000000 7 H 4.036765 0.000000 8 H 3.199828 2.436724 0.000000 9 H 2.121608 4.045170 4.424754 0.000000 10 H 1.074197 4.163441 2.922678 3.056217 0.000000 11 H 1.075930 5.000370 4.041424 2.438868 1.801561 12 H 3.449360 1.801634 3.056509 2.922272 4.023167 13 H 2.455067 4.251861 2.437353 4.040193 2.546113 14 H 2.392980 3.758582 3.056379 2.920159 3.108508 15 H 2.703621 2.548194 2.925680 3.056590 2.551996 16 H 3.378594 2.634789 4.045637 2.439244 3.754709 11 12 13 14 15 11 H 0.000000 12 H 4.167001 0.000000 13 H 2.626809 3.758633 0.000000 14 H 2.544972 2.559356 1.801203 0.000000 15 H 3.754903 3.106890 4.164513 4.024008 0.000000 16 H 4.252722 2.545681 5.000243 4.166763 1.801570 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 -0.977431 -1.207742 -0.255927 2 6 0 -1.412684 -0.001088 0.277378 3 6 0 -0.978496 1.205117 -0.257096 4 6 0 0.980845 -1.205081 0.256453 5 6 0 1.411591 0.002229 -0.279329 6 6 0 0.975848 1.206644 0.257726 7 1 0 -1.299965 -2.126962 0.200991 8 1 0 -1.805871 -0.000949 1.278835 9 1 0 1.802924 0.003265 -1.281443 10 1 0 0.822928 1.275714 1.318738 11 1 0 1.296620 2.127880 -0.196204 12 1 0 -0.821652 -1.281282 -1.316219 13 1 0 -1.300273 2.124898 0.199098 14 1 0 -0.824029 1.278073 -1.317613 15 1 0 0.826934 -1.276279 1.317201 16 1 0 1.304344 -2.124834 -0.198611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900815 4.0306307 2.4706365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7269023219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000031 0.000922 -0.000867 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619318883 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 0.000097825 -0.000049324 0.000262170 2 6 -0.000557102 -0.000169968 -0.000415305 3 6 0.000750390 0.000011428 0.000031466 4 6 0.000169710 0.000157650 0.000383881 5 6 -0.000098695 -0.000181887 -0.001032746 6 6 -0.000201342 0.000109361 0.000527057 7 1 0.000031540 0.000006577 0.000011291 8 1 0.000088272 -0.000010490 -0.000035616 9 1 -0.000062612 0.000021808 0.000083791 10 1 -0.000049483 -0.000029426 0.000096229 11 1 0.000093107 0.000024598 -0.000080579 12 1 -0.000010523 0.000002718 0.000056650 13 1 -0.000256769 -0.000019909 0.000107564 14 1 -0.000034114 0.000035517 -0.000068157 15 1 -0.000024662 0.000004032 0.000014695 16 1 0.000064457 0.000087313 0.000057608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032746 RMS 0.000247979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516844 RMS 0.000105445 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.16998 0.00730 0.00830 0.01477 0.01613 Eigenvalues --- 0.01793 0.01948 0.02134 0.02183 0.02453 Eigenvalues --- 0.02897 0.03232 0.04461 0.04819 0.05153 Eigenvalues --- 0.05405 0.06397 0.07188 0.07275 0.07636 Eigenvalues --- 0.08126 0.08473 0.10538 0.13776 0.13982 Eigenvalues --- 0.14166 0.16352 0.27602 0.37929 0.38009 Eigenvalues --- 0.38257 0.38316 0.38559 0.38690 0.38713 Eigenvalues --- 0.38792 0.38856 0.38947 0.40894 0.42839 Eigenvalues --- 0.52164 0.577991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 A16 A25 A10 D36 1 0.26006 0.25926 -0.25526 -0.25183 0.18703 R1 D37 R10 D39 D35 1 0.18390 0.17727 0.17400 0.17366 0.17284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03249 0.18390 -0.00036 -0.16998 2 R2 -0.65875 -0.03693 -0.00003 0.00730 3 R3 0.00172 0.00207 -0.00011 0.00830 4 R4 0.00143 -0.00076 0.00004 0.01477 5 R5 -0.03246 -0.16213 -0.00003 0.01613 6 R6 0.00000 -0.00027 -0.00006 0.01793 7 R7 0.65879 -0.04280 -0.00002 0.01948 8 R8 -0.00172 0.00124 -0.00003 0.02134 9 R9 -0.00143 0.00316 -0.00001 0.02183 10 R10 -0.03263 0.17400 -0.00012 0.02453 11 R11 -0.00143 0.00088 -0.00005 0.02897 12 R12 -0.00172 0.00569 -0.00022 0.03232 13 R13 0.03262 -0.16282 0.00002 0.04461 14 R14 0.00000 0.00058 0.00000 0.04819 15 R15 0.00143 0.00236 -0.00012 0.05153 16 R16 0.00172 0.00129 -0.00010 0.05405 17 A1 0.07331 0.26006 -0.00002 0.06397 18 A2 -0.00234 -0.15040 0.00007 0.07188 19 A3 -0.01439 0.00896 0.00004 0.07275 20 A4 -0.01712 -0.02752 -0.00004 0.07636 21 A5 0.00886 0.01989 0.00003 0.08126 22 A6 -0.01564 0.00139 0.00004 0.08473 23 A7 0.00005 -0.00923 -0.00012 0.10538 24 A8 0.00834 -0.03905 -0.00008 0.13776 25 A9 -0.00838 0.04632 0.00002 0.13982 26 A10 -0.07334 -0.25183 -0.00020 0.14166 27 A11 0.00223 0.11656 -0.00033 0.16352 28 A12 0.01445 0.00233 0.00003 0.27602 29 A13 0.01722 0.09761 0.00010 0.37929 30 A14 -0.00886 -0.04880 -0.00006 0.38009 31 A15 0.01569 -0.00724 -0.00002 0.38257 32 A16 -0.07338 0.25926 -0.00003 0.38316 33 A17 -0.00895 0.02742 -0.00005 0.38559 34 A18 0.01726 -0.01914 0.00004 0.38690 35 A19 0.01423 -0.00301 0.00003 0.38713 36 A20 0.00249 -0.14673 0.00000 0.38792 37 A21 0.01562 -0.00401 0.00002 0.38856 38 A22 -0.00004 0.01235 0.00004 0.38947 39 A23 -0.00823 -0.03786 -0.00036 0.40894 40 A24 0.00826 0.01987 0.00063 0.42839 41 A25 0.07339 -0.25526 -0.00005 0.52164 42 A26 0.00901 -0.02151 0.00013 0.57799 43 A27 -0.01728 0.06980 0.000001000.00000 44 A28 -0.01429 0.01812 0.000001000.00000 45 A29 -0.00254 0.11173 0.000001000.00000 46 A30 -0.01566 -0.01229 0.000001000.00000 47 D1 0.06179 0.10778 0.000001000.00000 48 D2 0.06342 0.10477 0.000001000.00000 49 D3 0.05397 0.16852 0.000001000.00000 50 D4 0.05559 0.16551 0.000001000.00000 51 D5 -0.01086 -0.08944 0.000001000.00000 52 D6 -0.00923 -0.09244 0.000001000.00000 53 D7 0.00006 0.07068 0.000001000.00000 54 D8 0.03927 -0.02126 0.000001000.00000 55 D9 0.08783 -0.06995 0.000001000.00000 56 D10 -0.08773 0.00838 0.000001000.00000 57 D11 -0.04851 -0.08356 0.000001000.00000 58 D12 0.00004 -0.13225 0.000001000.00000 59 D13 -0.03918 0.01126 0.000001000.00000 60 D14 0.00003 -0.08068 0.000001000.00000 61 D15 0.04859 -0.12936 0.000001000.00000 62 D16 0.06167 0.17042 0.000001000.00000 63 D17 0.05399 0.13515 0.000001000.00000 64 D18 -0.01089 -0.06868 0.000001000.00000 65 D19 0.06334 0.15660 0.000001000.00000 66 D20 0.05566 0.12133 0.000001000.00000 67 D21 -0.00922 -0.08250 0.000001000.00000 68 D22 -0.00005 0.10216 0.000001000.00000 69 D23 0.03922 0.02314 0.000001000.00000 70 D24 0.08775 0.03855 0.000001000.00000 71 D25 -0.08775 -0.03837 0.000001000.00000 72 D26 -0.04848 -0.11739 0.000001000.00000 73 D27 0.00005 -0.10198 0.000001000.00000 74 D28 -0.03921 0.01246 0.000001000.00000 75 D29 0.00005 -0.06655 0.000001000.00000 76 D30 0.04858 -0.05114 0.000001000.00000 77 D31 -0.06190 0.10315 0.000001000.00000 78 D32 -0.06352 0.11734 0.000001000.00000 79 D33 0.01079 -0.11261 0.000001000.00000 80 D34 0.00917 -0.09842 0.000001000.00000 81 D35 -0.05407 0.17284 0.000001000.00000 82 D36 -0.05569 0.18703 0.000001000.00000 83 D37 -0.06187 0.17727 0.000001000.00000 84 D38 0.01074 -0.03838 0.000001000.00000 85 D39 -0.05410 0.17366 0.000001000.00000 86 D40 -0.06349 0.15175 0.000001000.00000 87 D41 0.00912 -0.06391 0.000001000.00000 88 D42 -0.05572 0.14814 0.000001000.00000 RFO step: Lambda0=7.419758804D-07 Lambda=-6.99267820D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163485 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62520 -0.00031 0.00000 -0.00023 -0.00023 2.62497 R2 5.94840 -0.00003 0.00000 -0.00028 -0.00028 5.94812 R3 2.03334 -0.00003 0.00000 -0.00003 -0.00003 2.03331 R4 2.02993 0.00000 0.00000 0.00006 0.00006 2.02999 R5 2.62469 0.00037 0.00000 0.00054 0.00054 2.62523 R6 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R7 5.94943 -0.00004 0.00000 -0.00145 -0.00145 5.94798 R8 2.03324 0.00003 0.00000 0.00002 0.00002 2.03326 R9 2.02992 0.00003 0.00000 0.00006 0.00006 2.02998 R10 2.62543 -0.00052 0.00000 -0.00049 -0.00049 2.62494 R11 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 R12 2.03326 -0.00003 0.00000 0.00003 0.00003 2.03329 R13 2.62455 0.00041 0.00000 0.00062 0.00062 2.62517 R14 2.03299 0.00000 0.00000 0.00006 0.00006 2.03306 R15 2.02994 0.00003 0.00000 0.00006 0.00006 2.03000 R16 2.03321 0.00003 0.00000 0.00004 0.00004 2.03326 A1 1.00694 -0.00001 0.00000 0.00060 0.00060 1.00753 A2 2.07728 -0.00004 0.00000 -0.00019 -0.00020 2.07708 A3 2.07582 0.00003 0.00000 -0.00068 -0.00068 2.07514 A4 2.45273 0.00004 0.00000 0.00128 0.00128 2.45401 A5 1.69470 -0.00004 0.00000 -0.00080 -0.00080 1.69391 A6 1.98683 0.00001 0.00000 0.00004 0.00004 1.98687 A7 2.10442 0.00001 0.00000 -0.00102 -0.00102 2.10340 A8 2.06230 0.00002 0.00000 0.00049 0.00049 2.06279 A9 2.06272 -0.00006 0.00000 0.00003 0.00003 2.06275 A10 1.00858 0.00008 0.00000 -0.00058 -0.00058 1.00800 A11 2.07802 -0.00008 0.00000 0.00041 0.00042 2.07844 A12 2.07584 -0.00002 0.00000 -0.00129 -0.00129 2.07455 A13 2.45184 0.00010 0.00000 0.00250 0.00250 2.45434 A14 1.69466 -0.00008 0.00000 -0.00093 -0.00093 1.69373 A15 1.98618 0.00003 0.00000 -0.00019 -0.00019 1.98599 A16 1.00603 0.00005 0.00000 0.00147 0.00147 1.00751 A17 1.69375 -0.00007 0.00000 -0.00008 -0.00008 1.69367 A18 2.45363 0.00004 0.00000 -0.00004 -0.00004 2.45360 A19 2.07468 0.00003 0.00000 0.00061 0.00061 2.07529 A20 2.07889 -0.00007 0.00000 -0.00147 -0.00147 2.07742 A21 1.98674 0.00004 0.00000 0.00021 0.00021 1.98696 A22 2.10272 0.00002 0.00000 0.00013 0.00013 2.10285 A23 2.06331 0.00003 0.00000 -0.00039 -0.00039 2.06292 A24 2.06404 -0.00008 0.00000 -0.00103 -0.00103 2.06301 A25 1.00798 0.00009 0.00000 -0.00004 -0.00004 1.00794 A26 1.69326 -0.00006 0.00000 0.00083 0.00083 1.69410 A27 2.45419 0.00005 0.00000 -0.00041 -0.00041 2.45378 A28 2.07415 0.00000 0.00000 0.00024 0.00024 2.07439 A29 2.07812 -0.00003 0.00000 -0.00019 -0.00019 2.07793 A30 1.98680 0.00000 0.00000 -0.00028 -0.00028 1.98652 D1 0.76400 -0.00012 0.00000 -0.00034 -0.00034 0.76366 D2 -2.02514 -0.00006 0.00000 0.00124 0.00124 -2.02389 D3 3.10141 -0.00005 0.00000 0.00135 0.00135 3.10276 D4 0.31227 0.00001 0.00000 0.00293 0.00294 0.31521 D5 -0.62327 -0.00004 0.00000 -0.00016 -0.00016 -0.62343 D6 2.87078 0.00002 0.00000 0.00142 0.00142 2.87220 D7 -3.13807 -0.00010 0.00000 -0.00380 -0.00380 3.14131 D8 1.05419 -0.00013 0.00000 -0.00355 -0.00355 1.05064 D9 -1.42999 -0.00008 0.00000 -0.00396 -0.00396 -1.43395 D10 1.43892 -0.00001 0.00000 -0.00356 -0.00356 1.43536 D11 -0.65201 -0.00003 0.00000 -0.00331 -0.00331 -0.65531 D12 -3.13619 0.00001 0.00000 -0.00372 -0.00372 -3.13990 D13 -1.04586 -0.00004 0.00000 -0.00423 -0.00423 -1.05009 D14 -3.13679 -0.00006 0.00000 -0.00397 -0.00397 -3.14076 D15 0.66222 -0.00002 0.00000 -0.00438 -0.00438 0.65784 D16 -0.76362 0.00005 0.00000 -0.00093 -0.00093 -0.76456 D17 -3.09998 -0.00011 0.00000 -0.00368 -0.00368 -3.10366 D18 0.62468 0.00001 0.00000 -0.00163 -0.00163 0.62305 D19 2.02543 0.00000 0.00000 -0.00243 -0.00243 2.02300 D20 -0.31093 -0.00016 0.00000 -0.00517 -0.00517 -0.31610 D21 -2.86945 -0.00003 0.00000 -0.00313 -0.00313 -2.87258 D22 3.14036 -0.00002 0.00000 -0.00009 -0.00009 3.14027 D23 -1.05116 0.00006 0.00000 0.00038 0.00038 -1.05078 D24 1.43296 0.00006 0.00000 0.00064 0.00064 1.43360 D25 -1.43313 -0.00011 0.00000 -0.00123 -0.00123 -1.43436 D26 0.65854 -0.00003 0.00000 -0.00077 -0.00077 0.65777 D27 -3.14052 -0.00002 0.00000 -0.00051 -0.00051 -3.14103 D28 1.04844 -0.00003 0.00000 0.00073 0.00073 1.04918 D29 3.14011 0.00005 0.00000 0.00120 0.00120 3.14131 D30 -0.65895 0.00005 0.00000 0.00146 0.00146 -0.65749 D31 0.76610 -0.00019 0.00000 -0.00210 -0.00210 0.76400 D32 -2.02531 -0.00005 0.00000 0.00219 0.00219 -2.02311 D33 -0.62011 -0.00010 0.00000 -0.00253 -0.00253 -0.62264 D34 2.87167 0.00004 0.00000 0.00176 0.00176 2.87343 D35 3.10388 -0.00011 0.00000 -0.00140 -0.00140 3.10248 D36 0.31248 0.00002 0.00000 0.00289 0.00289 0.31537 D37 -0.76588 0.00010 0.00000 0.00101 0.00101 -0.76487 D38 0.62137 0.00007 0.00000 0.00195 0.00195 0.62332 D39 -3.10491 0.00001 0.00000 0.00144 0.00144 -3.10346 D40 2.02538 -0.00002 0.00000 -0.00316 -0.00316 2.02222 D41 -2.87055 -0.00005 0.00000 -0.00223 -0.00223 -2.87277 D42 -0.31364 -0.00010 0.00000 -0.00273 -0.00273 -0.31637 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.005142 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-3.125461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501879 0.104301 -0.459654 2 6 0 -1.134253 -0.477650 0.746876 3 6 0 -0.180168 0.123448 1.558236 4 6 0 0.181251 -0.124298 -1.558649 5 6 0 1.134143 0.477979 -0.747021 6 6 0 1.501223 -0.103827 0.459867 7 1 0 -2.216584 -0.400304 -1.085995 8 1 0 -1.333278 -1.525580 0.887173 9 1 0 1.331979 1.526159 -0.887114 10 1 0 1.544946 -1.175073 0.526850 11 1 0 2.215412 0.400281 1.087150 12 1 0 -1.545150 1.175514 -0.527427 13 1 0 0.113028 -0.365094 2.470947 14 1 0 -0.144877 1.195831 1.610107 15 1 0 0.146254 -1.196705 -1.610422 16 1 0 -0.112046 0.365015 -2.470933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389075 0.000000 3 C 2.412295 1.389209 0.000000 4 C 2.023111 2.677846 3.147535 0.000000 5 C 2.677840 2.879336 2.677184 1.389058 0.000000 6 C 3.147611 2.677284 2.021173 2.411878 1.389181 7 H 1.075980 2.129986 3.378353 2.459512 3.480468 8 H 2.121056 1.075849 2.121151 3.199912 3.573934 9 H 3.199243 3.573160 3.199050 2.121119 1.075847 10 H 3.448642 2.777215 2.392892 2.704274 2.126990 11 H 4.037135 3.479484 2.457104 3.378350 2.130578 12 H 1.074227 2.127354 2.705552 2.394450 2.777298 13 H 3.378858 2.130915 1.075954 4.037361 3.479765 14 H 2.704960 2.127104 1.074218 3.448205 2.776194 15 H 2.394415 2.777336 3.448151 1.074226 2.127429 16 H 2.458628 3.479841 4.036979 1.075970 2.130169 6 7 8 9 10 6 C 0.000000 7 H 4.037286 0.000000 8 H 3.199744 2.437184 0.000000 9 H 2.121287 4.042662 4.423211 0.000000 10 H 1.074228 4.165411 2.921791 3.056354 0.000000 11 H 1.075953 5.000609 4.042540 2.438396 1.801444 12 H 3.448456 1.801673 3.056451 2.920650 4.023115 13 H 2.457598 4.252078 2.438620 4.042184 2.546757 14 H 2.392030 3.756140 3.056307 2.919988 3.106467 15 H 2.704888 2.547996 2.921498 3.056650 2.554357 16 H 3.378171 2.633030 4.042602 2.437611 3.755555 11 12 13 14 15 11 H 0.000000 12 H 4.165293 0.000000 13 H 2.630725 3.756763 0.000000 14 H 2.545063 2.555431 1.801124 0.000000 15 H 3.756151 3.108238 4.165364 4.022536 0.000000 16 H 4.251854 2.547138 5.000590 4.164880 1.801712 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 -0.979371 -1.205240 -0.257098 2 6 0 -1.412553 0.001189 0.278077 3 6 0 -0.976359 1.207053 -0.256273 4 6 0 0.977263 -1.206788 0.257255 5 6 0 1.412490 -0.001342 -0.278431 6 6 0 0.978683 1.205089 0.256508 7 1 0 -1.303851 -2.124524 0.198274 8 1 0 -1.803598 0.001329 1.280342 9 1 0 1.802477 -0.001959 -1.281105 10 1 0 0.825030 1.276403 1.317296 11 1 0 1.302154 2.124875 -0.198503 12 1 0 -0.824918 -1.276968 -1.317740 13 1 0 -1.298477 2.127551 0.198261 14 1 0 -0.821561 1.278460 -1.316878 15 1 0 0.822651 -1.277952 1.317912 16 1 0 1.299175 -2.126978 -0.198086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908380 4.0306725 2.4708878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7341423052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000028 0.000021 0.001032 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321692 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000006968 -0.000141772 0.000138308 2 6 -0.000101367 -0.000064570 -0.000080557 3 6 0.000383062 0.000207147 -0.000106060 4 6 -0.000001475 0.000198407 0.000000009 5 6 -0.000117336 -0.000030738 -0.000165552 6 6 -0.000174317 -0.000102278 0.000321542 7 1 0.000036074 0.000007169 -0.000037354 8 1 -0.000033158 0.000001420 0.000011403 9 1 0.000043102 -0.000014432 -0.000031089 10 1 0.000042174 -0.000016997 -0.000001431 11 1 0.000029427 0.000040460 -0.000045810 12 1 0.000051436 -0.000015757 -0.000025384 13 1 -0.000072484 -0.000110425 -0.000026972 14 1 -0.000074345 0.000036694 0.000031089 15 1 -0.000010200 0.000020127 0.000024907 16 1 0.000006377 -0.000014454 -0.000007049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383062 RMS 0.000105227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267863 RMS 0.000062326 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17143 0.00652 0.00726 0.01565 0.01683 Eigenvalues --- 0.01946 0.02049 0.02138 0.02189 0.02270 Eigenvalues --- 0.02918 0.03093 0.04462 0.04855 0.05128 Eigenvalues --- 0.05335 0.06368 0.07192 0.07326 0.07626 Eigenvalues --- 0.08187 0.08578 0.10621 0.13780 0.14001 Eigenvalues --- 0.14214 0.16373 0.27657 0.37922 0.38007 Eigenvalues --- 0.38258 0.38317 0.38560 0.38691 0.38714 Eigenvalues --- 0.38794 0.38857 0.38949 0.40801 0.42711 Eigenvalues --- 0.52336 0.578661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 A25 A16 A10 R1 1 0.25974 -0.25548 0.25481 -0.24960 0.18515 D16 D40 D35 D37 R10 1 0.17829 0.17603 0.17587 0.17523 0.17481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03256 0.18515 -0.00032 -0.17143 2 R2 -0.65877 -0.03692 0.00003 0.00652 3 R3 0.00172 0.00224 -0.00001 0.00726 4 R4 0.00143 -0.00106 0.00001 0.01565 5 R5 -0.03250 -0.16503 -0.00001 0.01683 6 R6 0.00000 -0.00013 0.00000 0.01946 7 R7 0.65875 -0.03505 -0.00007 0.02049 8 R8 -0.00172 0.00122 0.00008 0.02138 9 R9 -0.00143 0.00296 0.00001 0.02189 10 R10 -0.03259 0.17481 -0.00003 0.02270 11 R11 -0.00143 0.00096 -0.00007 0.02918 12 R12 -0.00172 0.00567 0.00002 0.03093 13 R13 0.03252 -0.16625 -0.00001 0.04462 14 R14 0.00000 0.00022 -0.00006 0.04855 15 R15 0.00143 0.00203 0.00000 0.05128 16 R16 0.00172 0.00124 -0.00002 0.05335 17 A1 0.07332 0.25974 -0.00002 0.06368 18 A2 -0.00247 -0.15255 0.00001 0.07192 19 A3 -0.01437 0.01646 0.00009 0.07326 20 A4 -0.01715 -0.04150 -0.00007 0.07626 21 A5 0.00893 0.02781 -0.00006 0.08187 22 A6 -0.01564 0.00171 -0.00014 0.08578 23 A7 -0.00004 -0.00373 -0.00018 0.10621 24 A8 0.00842 -0.04202 -0.00003 0.13780 25 A9 -0.00839 0.04652 0.00003 0.14001 26 A10 -0.07334 -0.24960 0.00006 0.14214 27 A11 0.00246 0.11858 -0.00017 0.16373 28 A12 0.01438 0.01091 0.00016 0.27657 29 A13 0.01721 0.07969 0.00006 0.37922 30 A14 -0.00893 -0.04385 -0.00003 0.38007 31 A15 0.01566 -0.00690 0.00000 0.38258 32 A16 -0.07337 0.25481 -0.00001 0.38317 33 A17 -0.00892 0.02958 0.00001 0.38560 34 A18 0.01720 -0.02059 -0.00001 0.38691 35 A19 0.01432 -0.00349 -0.00001 0.38714 36 A20 0.00246 -0.13959 -0.00002 0.38794 37 A21 0.01564 -0.00773 0.00001 0.38857 38 A22 0.00003 0.01264 0.00000 0.38949 39 A23 -0.00843 -0.03523 -0.00013 0.40801 40 A24 0.00840 0.02511 0.00019 0.42711 41 A25 0.07339 -0.25548 0.00018 0.52336 42 A26 0.00897 -0.03060 -0.00004 0.57866 43 A27 -0.01722 0.07664 0.000001000.00000 44 A28 -0.01438 0.01896 0.000001000.00000 45 A29 -0.00248 0.11153 0.000001000.00000 46 A30 -0.01566 -0.01050 0.000001000.00000 47 D1 0.06180 0.10921 0.000001000.00000 48 D2 0.06347 0.09752 0.000001000.00000 49 D3 0.05398 0.15367 0.000001000.00000 50 D4 0.05564 0.14198 0.000001000.00000 51 D5 -0.01084 -0.09275 0.000001000.00000 52 D6 -0.00918 -0.10444 0.000001000.00000 53 D7 0.00005 0.08954 0.000001000.00000 54 D8 0.03926 -0.00911 0.000001000.00000 55 D9 0.08783 -0.05474 0.000001000.00000 56 D10 -0.08778 0.02398 0.000001000.00000 57 D11 -0.04857 -0.07467 0.000001000.00000 58 D12 0.00000 -0.12029 0.000001000.00000 59 D13 -0.03921 0.03399 0.000001000.00000 60 D14 -0.00001 -0.06466 0.000001000.00000 61 D15 0.04857 -0.11029 0.000001000.00000 62 D16 0.06173 0.17829 0.000001000.00000 63 D17 0.05404 0.16437 0.000001000.00000 64 D18 -0.01083 -0.05867 0.000001000.00000 65 D19 0.06339 0.17243 0.000001000.00000 66 D20 0.05571 0.15851 0.000001000.00000 67 D21 -0.00917 -0.06453 0.000001000.00000 68 D22 -0.00001 0.10411 0.000001000.00000 69 D23 0.03924 0.02433 0.000001000.00000 70 D24 0.08779 0.03298 0.000001000.00000 71 D25 -0.08782 -0.02340 0.000001000.00000 72 D26 -0.04857 -0.10318 0.000001000.00000 73 D27 -0.00002 -0.09453 0.000001000.00000 74 D28 -0.03924 0.00754 0.000001000.00000 75 D29 0.00002 -0.07225 0.000001000.00000 76 D30 0.04857 -0.06359 0.000001000.00000 77 D31 -0.06184 0.11149 0.000001000.00000 78 D32 -0.06350 0.09872 0.000001000.00000 79 D33 0.01083 -0.10455 0.000001000.00000 80 D34 0.00917 -0.11732 0.000001000.00000 81 D35 -0.05402 0.17587 0.000001000.00000 82 D36 -0.05568 0.16310 0.000001000.00000 83 D37 -0.06176 0.17523 0.000001000.00000 84 D38 0.01083 -0.05346 0.000001000.00000 85 D39 -0.05402 0.16343 0.000001000.00000 86 D40 -0.06344 0.17603 0.000001000.00000 87 D41 0.00915 -0.05266 0.000001000.00000 88 D42 -0.05570 0.16423 0.000001000.00000 RFO step: Lambda0=5.851510851D-07 Lambda=-2.25678835D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074850 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62497 -0.00013 0.00000 0.00026 0.00026 2.62523 R2 5.94812 -0.00009 0.00000 -0.00104 -0.00104 5.94708 R3 2.03331 -0.00001 0.00000 0.00001 0.00001 2.03331 R4 2.02999 -0.00002 0.00000 0.00001 0.00001 2.03000 R5 2.62523 0.00016 0.00000 0.00002 0.00002 2.62525 R6 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R7 5.94798 -0.00008 0.00000 -0.00207 -0.00207 5.94591 R8 2.03326 0.00001 0.00000 0.00006 0.00006 2.03332 R9 2.02998 0.00004 0.00000 0.00005 0.00005 2.03003 R10 2.62494 -0.00009 0.00000 0.00025 0.00025 2.62519 R11 2.02999 -0.00002 0.00000 0.00002 0.00002 2.03001 R12 2.03329 0.00000 0.00000 0.00002 0.00002 2.03331 R13 2.62517 0.00027 0.00000 0.00018 0.00018 2.62535 R14 2.03306 0.00000 0.00000 0.00003 0.00003 2.03309 R15 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 R16 2.03326 0.00001 0.00000 0.00007 0.00007 2.03333 A1 1.00753 -0.00014 0.00000 0.00007 0.00007 1.00761 A2 2.07708 0.00010 0.00000 0.00021 0.00021 2.07729 A3 2.07514 -0.00002 0.00000 -0.00046 -0.00046 2.07468 A4 2.45401 0.00005 0.00000 0.00018 0.00018 2.45419 A5 1.69391 -0.00002 0.00000 -0.00009 -0.00009 1.69382 A6 1.98687 -0.00002 0.00000 0.00001 0.00001 1.98689 A7 2.10340 0.00001 0.00000 -0.00060 -0.00060 2.10280 A8 2.06279 -0.00002 0.00000 0.00006 0.00006 2.06285 A9 2.06275 0.00000 0.00000 0.00022 0.00022 2.06297 A10 1.00800 0.00008 0.00000 0.00002 0.00002 1.00802 A11 2.07844 -0.00012 0.00000 -0.00120 -0.00120 2.07724 A12 2.07455 0.00004 0.00000 0.00008 0.00008 2.07463 A13 2.45434 -0.00003 0.00000 -0.00016 -0.00016 2.45418 A14 1.69373 0.00000 0.00000 0.00100 0.00100 1.69473 A15 1.98599 0.00004 0.00000 0.00024 0.00024 1.98623 A16 1.00751 -0.00015 0.00000 0.00005 0.00005 1.00756 A17 1.69367 -0.00002 0.00000 0.00045 0.00045 1.69411 A18 2.45360 0.00008 0.00000 0.00078 0.00078 2.45437 A19 2.07529 -0.00006 0.00000 -0.00050 -0.00051 2.07478 A20 2.07742 0.00013 0.00000 -0.00020 -0.00020 2.07722 A21 1.98696 -0.00003 0.00000 -0.00034 -0.00034 1.98662 A22 2.10285 0.00007 0.00000 0.00059 0.00059 2.10344 A23 2.06292 -0.00003 0.00000 -0.00031 -0.00031 2.06261 A24 2.06301 -0.00004 0.00000 -0.00034 -0.00034 2.06267 A25 1.00794 0.00005 0.00000 -0.00027 -0.00027 1.00767 A26 1.69410 0.00000 0.00000 0.00056 0.00056 1.69466 A27 2.45378 0.00001 0.00000 0.00055 0.00055 2.45433 A28 2.07439 0.00003 0.00000 0.00046 0.00046 2.07485 A29 2.07793 -0.00006 0.00000 -0.00089 -0.00089 2.07704 A30 1.98652 0.00000 0.00000 -0.00017 -0.00017 1.98635 D1 0.76366 -0.00009 0.00000 -0.00036 -0.00036 0.76330 D2 -2.02389 -0.00005 0.00000 0.00063 0.00063 -2.02326 D3 3.10276 -0.00009 0.00000 -0.00020 -0.00020 3.10256 D4 0.31521 -0.00005 0.00000 0.00078 0.00078 0.31599 D5 -0.62343 0.00002 0.00000 -0.00063 -0.00063 -0.62406 D6 2.87220 0.00006 0.00000 0.00036 0.00036 2.87256 D7 3.14131 0.00002 0.00000 -0.00009 -0.00009 3.14122 D8 1.05064 -0.00001 0.00000 -0.00033 -0.00033 1.05030 D9 -1.43395 -0.00003 0.00000 -0.00212 -0.00212 -1.43607 D10 1.43536 0.00004 0.00000 -0.00043 -0.00043 1.43493 D11 -0.65531 0.00001 0.00000 -0.00067 -0.00067 -0.65599 D12 -3.13990 -0.00001 0.00000 -0.00246 -0.00246 3.14082 D13 -1.05009 0.00004 0.00000 -0.00059 -0.00059 -1.05068 D14 -3.14076 0.00001 0.00000 -0.00084 -0.00084 3.14159 D15 0.65784 -0.00001 0.00000 -0.00263 -0.00263 0.65521 D16 -0.76456 0.00005 0.00000 0.00100 0.00100 -0.76356 D17 -3.10366 0.00003 0.00000 0.00078 0.00078 -3.10288 D18 0.62305 0.00007 0.00000 0.00232 0.00232 0.62536 D19 2.02300 0.00001 0.00000 -0.00002 -0.00002 2.02299 D20 -0.31610 -0.00001 0.00000 -0.00023 -0.00023 -0.31634 D21 -2.87258 0.00003 0.00000 0.00130 0.00130 -2.87128 D22 3.14027 0.00008 0.00000 0.00157 0.00157 -3.14135 D23 -1.05078 0.00005 0.00000 0.00066 0.00066 -1.05013 D24 1.43360 0.00008 0.00000 0.00220 0.00220 1.43580 D25 -1.43436 -0.00002 0.00000 -0.00031 -0.00031 -1.43466 D26 0.65777 -0.00004 0.00000 -0.00122 -0.00122 0.65656 D27 -3.14103 -0.00002 0.00000 0.00033 0.00033 -3.14070 D28 1.04918 0.00004 0.00000 0.00213 0.00213 1.05131 D29 3.14131 0.00002 0.00000 0.00122 0.00122 -3.14066 D30 -0.65749 0.00004 0.00000 0.00277 0.00277 -0.65473 D31 0.76400 -0.00008 0.00000 -0.00052 -0.00052 0.76348 D32 -2.02311 -0.00006 0.00000 -0.00026 -0.00026 -2.02337 D33 -0.62264 0.00001 0.00000 -0.00154 -0.00154 -0.62418 D34 2.87343 0.00002 0.00000 -0.00128 -0.00128 2.87215 D35 3.10248 -0.00006 0.00000 0.00049 0.00049 3.10297 D36 0.31537 -0.00004 0.00000 0.00074 0.00074 0.31611 D37 -0.76487 0.00004 0.00000 0.00133 0.00133 -0.76354 D38 0.62332 0.00004 0.00000 0.00157 0.00157 0.62488 D39 -3.10346 0.00000 0.00000 0.00042 0.00042 -3.10305 D40 2.02222 0.00002 0.00000 0.00108 0.00108 2.02330 D41 -2.87277 0.00003 0.00000 0.00131 0.00131 -2.87146 D42 -0.31637 -0.00002 0.00000 0.00016 0.00016 -0.31621 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002596 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-8.358433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501277 0.103970 -0.460001 2 6 0 -1.134101 -0.477797 0.746913 3 6 0 -0.179901 0.123841 1.557760 4 6 0 0.179987 -0.123778 -1.558206 5 6 0 1.133930 0.477473 -0.746824 6 6 0 1.501004 -0.103953 0.460357 7 1 0 -2.215859 -0.400504 -1.086594 8 1 0 -1.332665 -1.525817 0.887189 9 1 0 1.332753 1.525432 -0.887294 10 1 0 1.545167 -1.175149 0.528099 11 1 0 2.215836 0.400727 1.086511 12 1 0 -1.544582 1.175206 -0.527479 13 1 0 0.113052 -0.365380 2.470222 14 1 0 -0.145862 1.196246 1.610559 15 1 0 0.144880 -1.196167 -1.610469 16 1 0 -0.112359 0.365648 -2.470750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389213 0.000000 3 C 2.412009 1.389222 0.000000 4 C 2.021033 2.676889 3.146439 0.000000 5 C 2.676954 2.878846 2.676250 1.389190 0.000000 6 C 3.147059 2.676873 2.020303 2.412483 1.389275 7 H 1.075984 2.130241 3.378264 2.457453 3.479565 8 H 2.121216 1.075849 2.121297 3.199029 3.573130 9 H 3.199196 3.573363 3.198573 2.121057 1.075863 10 H 3.448668 2.777167 2.392371 2.705876 2.127370 11 H 4.036916 3.479829 2.457295 3.378508 2.130148 12 H 1.074232 2.127202 2.704800 2.392467 2.776575 13 H 3.378247 2.130216 1.075986 4.036221 3.478790 14 H 2.705076 2.127186 1.074244 3.448147 2.777005 15 H 2.392439 2.776526 3.447546 1.074235 2.127245 16 H 2.457779 3.479757 4.036325 1.075983 2.130178 6 7 8 9 10 6 C 0.000000 7 H 4.036839 0.000000 8 H 3.198994 2.437659 0.000000 9 H 2.121171 4.042473 4.423049 0.000000 10 H 1.074244 4.165649 2.921272 3.056402 0.000000 11 H 1.075991 5.000428 4.042667 2.437356 1.801390 12 H 3.447848 1.801689 3.056423 2.920818 4.023054 13 H 2.456483 4.251588 2.437766 4.041751 2.545294 14 H 2.392833 3.756213 3.056370 2.921290 3.107220 15 H 2.705609 2.545705 2.920634 3.056325 2.556310 16 H 3.378587 2.632031 4.042590 2.437371 3.756933 11 12 13 14 15 11 H 0.000000 12 H 4.164796 0.000000 13 H 2.631212 3.755977 0.000000 14 H 2.546585 2.555008 1.801314 0.000000 15 H 3.756678 3.106535 4.164524 4.022834 0.000000 16 H 4.251568 2.546163 4.999841 4.165105 1.801533 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 -0.980663 -1.203528 -0.256813 2 6 0 -1.412427 0.003734 0.277987 3 6 0 -0.973632 1.208471 -0.256806 4 6 0 0.974025 -1.208754 0.256744 5 6 0 1.412262 -0.003712 -0.277737 6 6 0 0.980318 1.203721 0.256693 7 1 0 -1.306534 -2.122385 0.198433 8 1 0 -1.803262 0.004804 1.280334 9 1 0 1.803409 -0.004804 -1.279977 10 1 0 0.826566 1.276205 1.317404 11 1 0 1.306664 2.122348 -0.198694 12 1 0 -0.826336 -1.275322 -1.317475 13 1 0 -1.294416 2.129185 0.198306 14 1 0 -0.820067 1.279678 -1.317630 15 1 0 0.819287 -1.280094 1.317380 16 1 0 1.295386 -2.129205 -0.198490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907709 4.0336805 2.4717996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7620434360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000096 0.000869 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322321 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 -0.000012542 -0.000043742 0.000076445 2 6 -0.000060785 -0.000010583 -0.000160062 3 6 0.000176488 -0.000002230 0.000128861 4 6 0.000101892 -0.000023515 0.000024207 5 6 -0.000033432 0.000053305 -0.000131888 6 6 -0.000105547 0.000000630 0.000089502 7 1 0.000000370 0.000014856 -0.000002720 8 1 -0.000025593 0.000009939 0.000023033 9 1 0.000034177 -0.000009393 -0.000013115 10 1 -0.000008369 -0.000004633 -0.000017781 11 1 -0.000014126 0.000016393 0.000006840 12 1 -0.000035248 -0.000005360 -0.000010127 13 1 -0.000030676 -0.000017115 0.000014563 14 1 0.000024428 0.000008326 -0.000029674 15 1 0.000008146 0.000000304 -0.000013686 16 1 -0.000019184 0.000012817 0.000015602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176488 RMS 0.000055224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156183 RMS 0.000034441 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17696 0.00441 0.00824 0.01617 0.01683 Eigenvalues --- 0.01726 0.01957 0.02112 0.02245 0.02363 Eigenvalues --- 0.02718 0.03060 0.04489 0.04909 0.05221 Eigenvalues --- 0.05327 0.06354 0.07160 0.07526 0.07675 Eigenvalues --- 0.08217 0.08527 0.10740 0.13811 0.14071 Eigenvalues --- 0.14295 0.16494 0.27769 0.37913 0.38002 Eigenvalues --- 0.38258 0.38316 0.38562 0.38691 0.38714 Eigenvalues --- 0.38795 0.38858 0.38951 0.40663 0.42620 Eigenvalues --- 0.52422 0.579351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 A16 A10 A25 R1 1 0.25844 0.25510 -0.25109 -0.25002 0.18484 D20 D35 D19 D40 R10 1 0.18186 0.18159 0.18067 0.17811 0.17425 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.18484 -0.00022 -0.17696 2 R2 -0.65884 -0.03222 0.00000 0.00441 3 R3 0.00172 0.00232 0.00000 0.00824 4 R4 0.00143 -0.00125 -0.00003 0.01617 5 R5 -0.03254 -0.16963 0.00000 0.01683 6 R6 0.00000 -0.00022 0.00002 0.01726 7 R7 0.65876 -0.00946 0.00000 0.01957 8 R8 -0.00172 0.00004 0.00000 0.02112 9 R9 -0.00143 0.00215 -0.00001 0.02245 10 R10 -0.03254 0.17425 0.00002 0.02363 11 R11 -0.00143 0.00094 -0.00003 0.02718 12 R12 -0.00172 0.00573 -0.00001 0.03060 13 R13 0.03253 -0.17374 0.00003 0.04489 14 R14 0.00000 -0.00046 0.00002 0.04909 15 R15 0.00143 0.00104 -0.00005 0.05221 16 R16 0.00172 0.00021 -0.00005 0.05327 17 A1 0.07333 0.25844 0.00000 0.06354 18 A2 -0.00249 -0.15587 0.00002 0.07160 19 A3 -0.01436 0.02621 -0.00006 0.07526 20 A4 -0.01713 -0.04735 0.00005 0.07675 21 A5 0.00894 0.03362 0.00002 0.08217 22 A6 -0.01565 -0.00090 -0.00006 0.08527 23 A7 0.00000 0.00413 -0.00006 0.10740 24 A8 0.00845 -0.04325 0.00002 0.13811 25 A9 -0.00846 0.04629 -0.00004 0.14071 26 A10 -0.07335 -0.25109 -0.00008 0.14295 27 A11 0.00251 0.14617 0.00008 0.16494 28 A12 0.01443 0.01273 0.00001 0.27769 29 A13 0.01715 0.07480 0.00001 0.37913 30 A14 -0.00898 -0.06346 -0.00001 0.38002 31 A15 0.01566 -0.01107 0.00000 0.38258 32 A16 -0.07333 0.25510 0.00000 0.38316 33 A17 -0.00893 0.02120 0.00000 0.38562 34 A18 0.01711 -0.02175 0.00000 0.38691 35 A19 0.01438 0.00265 0.00000 0.38714 36 A20 0.00251 -0.13553 0.00000 0.38795 37 A21 0.01564 -0.00812 0.00001 0.38858 38 A22 0.00000 0.00074 0.00000 0.38951 39 A23 -0.00845 -0.02820 -0.00008 0.40663 40 A24 0.00844 0.03479 0.00003 0.42620 41 A25 0.07331 -0.25002 0.00003 0.52422 42 A26 0.00894 -0.05072 0.00011 0.57935 43 A27 -0.01709 0.07537 0.000001000.00000 44 A28 -0.01443 0.01373 0.000001000.00000 45 A29 -0.00250 0.12475 0.000001000.00000 46 A30 -0.01565 -0.00558 0.000001000.00000 47 D1 0.06173 0.11895 0.000001000.00000 48 D2 0.06342 0.08727 0.000001000.00000 49 D3 0.05396 0.15739 0.000001000.00000 50 D4 0.05565 0.12571 0.000001000.00000 51 D5 -0.01086 -0.08256 0.000001000.00000 52 D6 -0.00916 -0.11425 0.000001000.00000 53 D7 0.00001 0.09810 0.000001000.00000 54 D8 0.03921 -0.00623 0.000001000.00000 55 D9 0.08781 -0.01817 0.000001000.00000 56 D10 -0.08779 0.03672 0.000001000.00000 57 D11 -0.04859 -0.06761 0.000001000.00000 58 D12 0.00000 -0.07956 0.000001000.00000 59 D13 -0.03923 0.05084 0.000001000.00000 60 D14 -0.00002 -0.05349 0.000001000.00000 61 D15 0.04857 -0.06544 0.000001000.00000 62 D16 0.06175 0.16678 0.000001000.00000 63 D17 0.05400 0.16797 0.000001000.00000 64 D18 -0.01081 -0.09900 0.000001000.00000 65 D19 0.06342 0.18067 0.000001000.00000 66 D20 0.05567 0.18186 0.000001000.00000 67 D21 -0.00915 -0.08511 0.000001000.00000 68 D22 -0.00004 0.08942 0.000001000.00000 69 D23 0.03918 0.02280 0.000001000.00000 70 D24 0.08777 0.01036 0.000001000.00000 71 D25 -0.08781 0.00762 0.000001000.00000 72 D26 -0.04859 -0.05900 0.000001000.00000 73 D27 0.00000 -0.07143 0.000001000.00000 74 D28 -0.03922 -0.02208 0.000001000.00000 75 D29 0.00001 -0.08870 0.000001000.00000 76 D30 0.04860 -0.10114 0.000001000.00000 77 D31 -0.06174 0.12014 0.000001000.00000 78 D32 -0.06340 0.09022 0.000001000.00000 79 D33 0.01083 -0.07971 0.000001000.00000 80 D34 0.00917 -0.10963 0.000001000.00000 81 D35 -0.05398 0.18159 0.000001000.00000 82 D36 -0.05564 0.15167 0.000001000.00000 83 D37 -0.06170 0.16068 0.000001000.00000 84 D38 0.01087 -0.08800 0.000001000.00000 85 D39 -0.05393 0.15359 0.000001000.00000 86 D40 -0.06339 0.17811 0.000001000.00000 87 D41 0.00918 -0.07057 0.000001000.00000 88 D42 -0.05563 0.17101 0.000001000.00000 RFO step: Lambda0=2.681912832D-07 Lambda=-5.62313584D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036920 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00004 0.00000 0.00006 0.00006 2.62529 R2 5.94708 -0.00002 0.00000 -0.00052 -0.00052 5.94656 R3 2.03331 -0.00001 0.00000 0.00001 0.00001 2.03332 R4 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R5 2.62525 0.00016 0.00000 0.00013 0.00013 2.62538 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94591 0.00003 0.00000 0.00045 0.00045 5.94636 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R10 2.62519 -0.00010 0.00000 0.00009 0.00009 2.62528 R11 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R12 2.03331 0.00000 0.00000 0.00002 0.00002 2.03334 R13 2.62535 0.00005 0.00000 -0.00001 -0.00001 2.62534 R14 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00761 -0.00007 0.00000 0.00015 0.00015 1.00775 A2 2.07729 0.00005 0.00000 -0.00013 -0.00013 2.07716 A3 2.07468 0.00000 0.00000 -0.00003 -0.00003 2.07466 A4 2.45419 0.00004 0.00000 0.00015 0.00015 2.45434 A5 1.69382 0.00001 0.00000 0.00054 0.00054 1.69436 A6 1.98689 -0.00004 0.00000 -0.00038 -0.00038 1.98651 A7 2.10280 0.00004 0.00000 0.00029 0.00029 2.10309 A8 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 A9 2.06297 -0.00003 0.00000 -0.00012 -0.00012 2.06285 A10 1.00802 0.00005 0.00000 -0.00023 -0.00023 1.00779 A11 2.07724 -0.00003 0.00000 -0.00007 -0.00007 2.07717 A12 2.07463 -0.00001 0.00000 0.00001 0.00001 2.07463 A13 2.45418 -0.00001 0.00000 0.00037 0.00037 2.45455 A14 1.69473 -0.00002 0.00000 -0.00068 -0.00068 1.69405 A15 1.98623 0.00002 0.00000 0.00036 0.00036 1.98659 A16 1.00756 -0.00005 0.00000 0.00021 0.00021 1.00776 A17 1.69411 -0.00001 0.00000 0.00041 0.00041 1.69452 A18 2.45437 0.00003 0.00000 -0.00018 -0.00018 2.45420 A19 2.07478 0.00001 0.00000 0.00011 0.00011 2.07489 A20 2.07722 0.00002 0.00000 -0.00021 -0.00021 2.07701 A21 1.98662 -0.00001 0.00000 -0.00015 -0.00015 1.98647 A22 2.10344 -0.00003 0.00000 -0.00018 -0.00018 2.10327 A23 2.06261 0.00003 0.00000 0.00018 0.00018 2.06279 A24 2.06267 -0.00001 0.00000 0.00009 0.00009 2.06276 A25 1.00767 0.00009 0.00000 0.00008 0.00008 1.00775 A26 1.69466 -0.00003 0.00000 -0.00022 -0.00022 1.69443 A27 2.45433 -0.00002 0.00000 0.00014 0.00014 2.45447 A28 2.07485 0.00000 0.00000 -0.00009 -0.00009 2.07476 A29 2.07704 -0.00006 0.00000 -0.00012 -0.00012 2.07692 A30 1.98635 0.00004 0.00000 0.00016 0.00016 1.98651 D1 0.76330 -0.00004 0.00000 -0.00003 -0.00003 0.76327 D2 -2.02326 -0.00005 0.00000 -0.00057 -0.00057 -2.02383 D3 3.10256 -0.00003 0.00000 0.00021 0.00021 3.10277 D4 0.31599 -0.00003 0.00000 -0.00032 -0.00032 0.31567 D5 -0.62406 -0.00001 0.00000 -0.00089 -0.00089 -0.62496 D6 2.87256 -0.00002 0.00000 -0.00143 -0.00143 2.87113 D7 3.14122 0.00000 0.00000 0.00031 0.00031 3.14154 D8 1.05030 -0.00001 0.00000 0.00029 0.00029 1.05060 D9 -1.43607 0.00001 0.00000 0.00014 0.00014 -1.43593 D10 1.43493 0.00001 0.00000 0.00042 0.00042 1.43536 D11 -0.65599 0.00001 0.00000 0.00041 0.00041 -0.65558 D12 3.14082 0.00003 0.00000 0.00026 0.00026 3.14108 D13 -1.05068 0.00000 0.00000 -0.00011 -0.00011 -1.05079 D14 3.14159 0.00000 0.00000 -0.00013 -0.00013 3.14146 D15 0.65521 0.00002 0.00000 -0.00028 -0.00028 0.65493 D16 -0.76356 -0.00002 0.00000 0.00033 0.00033 -0.76322 D17 -3.10288 -0.00003 0.00000 -0.00009 -0.00009 -3.10297 D18 0.62536 -0.00002 0.00000 -0.00075 -0.00075 0.62461 D19 2.02299 -0.00001 0.00000 0.00090 0.00090 2.02388 D20 -0.31634 -0.00002 0.00000 0.00047 0.00047 -0.31587 D21 -2.87128 0.00000 0.00000 -0.00019 -0.00019 -2.87147 D22 -3.14135 -0.00004 0.00000 -0.00004 -0.00004 -3.14138 D23 -1.05013 -0.00001 0.00000 -0.00021 -0.00021 -1.05034 D24 1.43580 0.00000 0.00000 -0.00001 -0.00001 1.43579 D25 -1.43466 -0.00003 0.00000 -0.00058 -0.00058 -1.43525 D26 0.65656 0.00000 0.00000 -0.00076 -0.00076 0.65579 D27 -3.14070 0.00002 0.00000 -0.00056 -0.00056 -3.14126 D28 1.05131 -0.00004 0.00000 -0.00054 -0.00054 1.05077 D29 -3.14066 -0.00001 0.00000 -0.00072 -0.00072 -3.14137 D30 -0.65473 0.00001 0.00000 -0.00051 -0.00051 -0.65524 D31 0.76348 -0.00007 0.00000 -0.00025 -0.00025 0.76323 D32 -2.02337 -0.00005 0.00000 -0.00053 -0.00053 -2.02391 D33 -0.62418 -0.00002 0.00000 -0.00086 -0.00086 -0.62504 D34 2.87215 0.00000 0.00000 -0.00114 -0.00114 2.87101 D35 3.10297 -0.00005 0.00000 -0.00035 -0.00035 3.10261 D36 0.31611 -0.00003 0.00000 -0.00064 -0.00064 0.31547 D37 -0.76354 0.00000 0.00000 0.00039 0.00039 -0.76315 D38 0.62488 0.00002 0.00000 0.00021 0.00021 0.62509 D39 -3.10305 0.00000 0.00000 0.00016 0.00016 -3.10289 D40 2.02330 -0.00001 0.00000 0.00069 0.00069 2.02399 D41 -2.87146 0.00001 0.00000 0.00051 0.00051 -2.87095 D42 -0.31621 -0.00002 0.00000 0.00047 0.00047 -0.31574 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-1.470606D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1471 5.9356 1.5532 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5088 1.3162 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1464 1.5532 5.9356 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 1.5088 1.3162 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7315 29.3779 111.3423 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 119.02 121.8622 109.9689 -DE/DX = 0.0001 ! ! A3 A(2,1,12) 118.8706 121.8248 109.9778 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6148 145.9644 108.3308 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0487 95.249 109.4046 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8403 116.3126 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4813 124.8021 124.8019 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1926 119.6773 115.5119 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1993 115.5121 119.6776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7553 111.3421 29.3783 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0168 109.9691 121.8622 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8675 109.9779 121.8248 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6139 108.3308 145.9649 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1007 109.4045 95.2488 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8026 107.7302 116.3125 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7287 111.3423 29.3779 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0656 109.4046 95.249 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6253 108.3308 145.9644 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8763 109.9778 121.8248 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0161 109.9689 121.8622 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8248 107.7302 116.3126 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5185 124.8019 124.8021 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1788 115.5119 119.6773 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1823 119.6776 115.5121 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7352 29.3783 111.3421 -DE/DX = 0.0001 ! ! A26 A(1,6,10) 97.0967 95.2488 109.4045 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6225 145.9649 108.3308 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8802 121.8248 109.9779 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0056 121.8622 109.9691 -DE/DX = -0.0001 ! ! A30 A(10,6,11) 113.8095 116.3125 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.734 26.8483 114.6276 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9245 -152.0418 -64.3033 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7634 179.088 -125.2908 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1049 0.198 55.7782 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.756 -1.1523 -6.8108 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5854 179.9577 174.2583 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9789 -180.0 -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.178 23.6146 58.2284 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2809 -135.0273 -58.9549 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2157 135.0266 58.9551 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5852 -21.3589 -62.8165 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9558 179.9992 -179.9998 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1994 -23.6144 -58.2282 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9997 -179.9998 -179.9999 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5407 21.3582 62.8168 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7486 -114.6278 -26.848 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7819 125.2906 -179.0886 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8307 6.8104 1.1527 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9086 64.3036 152.0415 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1247 -55.778 -0.1991 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5121 -174.2582 -179.9578 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9858 -180.0 -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1678 -58.2282 -23.6144 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2655 58.9551 135.0266 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2002 -58.9549 -135.0273 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.6178 62.8168 21.3582 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.9489 -179.9998 179.9992 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2356 58.2284 23.6146 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.9464 -179.9999 -179.9998 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5131 -62.8165 -21.3589 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7441 114.6276 26.8483 -DE/DX = -0.0001 ! ! D32 D(3,4,5,9) -115.9308 -64.3033 -152.0418 -DE/DX = -0.0001 ! ! D33 D(15,4,5,6) -35.7628 -6.8108 -1.1523 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5623 174.2583 179.9577 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7869 -125.2908 179.088 -DE/DX = -0.0001 ! ! D36 D(16,4,5,9) 18.112 55.7782 0.198 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7475 -26.848 -114.6278 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8032 1.1527 6.8104 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7916 -179.0886 125.2906 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9267 152.0415 64.3036 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5226 -179.9578 -174.2582 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1174 -0.1991 -55.778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501277 0.103970 -0.460001 2 6 0 -1.134101 -0.477797 0.746913 3 6 0 -0.179901 0.123841 1.557760 4 6 0 0.179987 -0.123778 -1.558206 5 6 0 1.133930 0.477473 -0.746824 6 6 0 1.501004 -0.103953 0.460357 7 1 0 -2.215859 -0.400504 -1.086594 8 1 0 -1.332665 -1.525817 0.887189 9 1 0 1.332753 1.525432 -0.887294 10 1 0 1.545167 -1.175149 0.528099 11 1 0 2.215836 0.400727 1.086511 12 1 0 -1.544582 1.175206 -0.527479 13 1 0 0.113052 -0.365380 2.470222 14 1 0 -0.145862 1.196246 1.610559 15 1 0 0.144880 -1.196167 -1.610469 16 1 0 -0.112359 0.365648 -2.470750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389213 0.000000 3 C 2.412009 1.389222 0.000000 4 C 2.021033 2.676889 3.146439 0.000000 5 C 2.676954 2.878846 2.676250 1.389190 0.000000 6 C 3.147059 2.676873 2.020303 2.412483 1.389275 7 H 1.075984 2.130241 3.378264 2.457453 3.479565 8 H 2.121216 1.075849 2.121297 3.199029 3.573130 9 H 3.199196 3.573363 3.198573 2.121057 1.075863 10 H 3.448668 2.777167 2.392371 2.705876 2.127370 11 H 4.036916 3.479829 2.457295 3.378508 2.130148 12 H 1.074232 2.127202 2.704800 2.392467 2.776575 13 H 3.378247 2.130216 1.075986 4.036221 3.478790 14 H 2.705076 2.127186 1.074244 3.448147 2.777005 15 H 2.392439 2.776526 3.447546 1.074235 2.127245 16 H 2.457779 3.479757 4.036325 1.075983 2.130178 6 7 8 9 10 6 C 0.000000 7 H 4.036839 0.000000 8 H 3.198994 2.437659 0.000000 9 H 2.121171 4.042473 4.423049 0.000000 10 H 1.074244 4.165649 2.921272 3.056402 0.000000 11 H 1.075991 5.000428 4.042667 2.437356 1.801390 12 H 3.447848 1.801689 3.056423 2.920818 4.023054 13 H 2.456483 4.251588 2.437766 4.041751 2.545294 14 H 2.392833 3.756213 3.056370 2.921290 3.107220 15 H 2.705609 2.545705 2.920634 3.056325 2.556310 16 H 3.378587 2.632031 4.042590 2.437371 3.756933 11 12 13 14 15 11 H 0.000000 12 H 4.164796 0.000000 13 H 2.631212 3.755977 0.000000 14 H 2.546585 2.555008 1.801314 0.000000 15 H 3.756678 3.106535 4.164524 4.022834 0.000000 16 H 4.251568 2.546163 4.999841 4.165105 1.801533 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 -0.980663 -1.203528 -0.256813 2 6 0 -1.412427 0.003734 0.277987 3 6 0 -0.973632 1.208471 -0.256806 4 6 0 0.974025 -1.208754 0.256744 5 6 0 1.412262 -0.003712 -0.277737 6 6 0 0.980318 1.203721 0.256693 7 1 0 -1.306534 -2.122385 0.198433 8 1 0 -1.803262 0.004804 1.280334 9 1 0 1.803409 -0.004804 -1.279977 10 1 0 0.826566 1.276205 1.317404 11 1 0 1.306664 2.122348 -0.198694 12 1 0 -0.826336 -1.275322 -1.317475 13 1 0 -1.294416 2.129185 0.198306 14 1 0 -0.820067 1.279678 -1.317630 15 1 0 0.819287 -1.280094 1.317380 16 1 0 1.295386 -2.129205 -0.198490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907709 4.0336805 2.4717996 ********************************************************************** 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 -11.16991 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15031 -1.10055 -1.03227 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74768 -0.65470 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50788 -0.50752 -0.50300 Alpha occ. eigenvalues -- -0.47906 -0.33706 -0.28110 Alpha virt. eigenvalues -- 0.14420 0.20671 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32780 0.33096 0.34100 0.37757 0.38020 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41869 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57317 0.57357 0.88000 0.88844 0.89362 Alpha virt. eigenvalues -- 0.93600 0.97941 0.98264 1.06963 1.07135 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12119 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26124 1.28954 1.29570 1.31549 1.33179 Alpha virt. eigenvalues -- 1.34291 1.38372 1.40634 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45981 1.48866 1.61252 1.62763 1.67679 Alpha virt. eigenvalues -- 1.77695 1.95826 2.00082 2.28230 2.30809 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373032 0.438671 -0.112962 0.093047 -0.055741 -0.018437 2 C 0.438671 5.303766 0.438309 -0.055791 -0.052688 -0.055818 3 C -0.112962 0.438309 5.373149 -0.018468 -0.055876 0.093576 4 C 0.093047 -0.055791 -0.018468 5.373115 0.438673 -0.112785 5 C -0.055741 -0.052688 -0.055876 0.438673 5.303644 0.438270 6 C -0.018437 -0.055818 0.093576 -0.112785 0.438270 5.373082 7 H 0.387660 -0.044473 0.003387 -0.010535 0.001079 0.000186 8 H -0.042376 0.407688 -0.042364 0.000213 0.000010 0.000219 9 H 0.000215 0.000012 0.000219 -0.042403 0.407681 -0.042395 10 H 0.000460 -0.006369 -0.020997 0.000553 -0.049718 0.397064 11 H 0.000187 0.001082 -0.010549 0.003384 -0.044483 0.387649 12 H 0.397089 -0.049753 0.000556 -0.020979 -0.006385 0.000461 13 H 0.003389 -0.044461 0.387642 0.000187 0.001084 -0.010594 14 H 0.000545 -0.049743 0.397078 0.000460 -0.006377 -0.020973 15 H -0.020975 -0.006385 0.000462 0.397087 -0.049748 0.000555 16 H -0.010512 0.001080 0.000187 0.387663 -0.044483 0.003382 7 8 9 10 11 12 1 C 0.387660 -0.042376 0.000215 0.000460 0.000187 0.397089 2 C -0.044473 0.407688 0.000012 -0.006369 0.001082 -0.049753 3 C 0.003387 -0.042364 0.000219 -0.020997 -0.010549 0.000556 4 C -0.010535 0.000213 -0.042403 0.000553 0.003384 -0.020979 5 C 0.001079 0.000010 0.407681 -0.049718 -0.044483 -0.006385 6 C 0.000186 0.000219 -0.042395 0.397064 0.387649 0.000461 7 H 0.471672 -0.002373 -0.000016 -0.000011 0.000000 -0.024052 8 H -0.002373 0.468736 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468792 0.002275 -0.002380 0.000400 10 H -0.000011 0.000398 0.002275 0.474412 -0.024084 -0.000005 11 H 0.000000 -0.000016 -0.002380 -0.024084 0.471750 -0.000011 12 H -0.024052 0.002274 0.000400 -0.000005 -0.000011 0.474356 13 H -0.000062 -0.002379 -0.000016 -0.000565 -0.000292 -0.000042 14 H -0.000041 0.002275 0.000399 0.000958 -0.000560 0.001859 15 H -0.000563 0.000399 0.002276 0.001855 -0.000042 0.000959 16 H -0.000291 -0.000016 -0.002378 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003389 0.000545 -0.020975 -0.010512 2 C -0.044461 -0.049743 -0.006385 0.001080 3 C 0.387642 0.397078 0.000462 0.000187 4 C 0.000187 0.000460 0.397087 0.387663 5 C 0.001084 -0.006377 -0.049748 -0.044483 6 C -0.010594 -0.020973 0.000555 0.003382 7 H -0.000062 -0.000041 -0.000563 -0.000291 8 H -0.002379 0.002275 0.000399 -0.000016 9 H -0.000016 0.000399 0.002276 -0.002378 10 H -0.000565 0.000958 0.001855 -0.000042 11 H -0.000292 -0.000560 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000959 -0.000562 13 H 0.471771 -0.024088 -0.000011 0.000000 14 H -0.024088 0.474449 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474399 -0.024075 16 H 0.000000 -0.000011 -0.024075 0.471706 Mulliken charges: 1 1 C -0.433292 2 C -0.225129 3 C -0.433347 4 C -0.433421 5 C -0.224944 6 C -0.433442 7 H 0.218434 8 H 0.207307 9 H 0.207316 10 H 0.223815 11 H 0.218426 12 H 0.223835 13 H 0.218437 14 H 0.223777 15 H 0.223812 16 H 0.218414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008977 2 C -0.017822 3 C 0.008867 4 C 0.008806 5 C -0.017628 6 C 0.008800 Electronic spatial extent (au): = 569.8685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0000 Z= -0.0003 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3796 YY= -35.6408 ZZ= -36.8746 XY= 0.0250 XZ= -2.0223 YZ= 0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3242 ZZ= 2.0904 XY= 0.0250 XZ= -2.0223 YZ= 0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= -0.0036 ZZZ= -0.0002 XYY= 0.0037 XXY= 0.0014 XXZ= -0.0029 XZZ= -0.0025 YZZ= 0.0010 YYZ= 0.0022 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6644 YYYY= -308.1807 ZZZZ= -86.5093 XXXY= 0.1707 XXXZ= -13.2104 YYYX= 0.0551 YYYZ= 0.0312 ZZZX= -2.6529 ZZZY= 0.0084 XXYY= -111.4718 XXZZ= -73.4658 YYZZ= -68.8264 XXYZ= 0.0114 YYXZ= -4.0231 ZZXY= 0.0051 N-N= 2.317620434360D+02 E-N=-1.001865047078D+03 KE= 2.312270387454D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RHF|3-21G|C6H10|AM5713|27-Jan-2016| 0||# opt=(calcfc,qst2) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.5012769236,0.1039703652,-0.460 0007305|C,-1.1341011452,-0.4777967389,0.7469134113|C,-0.1799012748,0.1 238408445,1.5577598142|C,0.1799871304,-0.1237784593,-1.5582060305|C,1. 1339295639,0.4774725317,-0.746824313|C,1.501003551,-0.1039529749,0.460 3568375|H,-2.2158590428,-0.4005037453,-1.0865943488|H,-1.3326648557,-1 .5258173423,0.8871888172|H,1.332752523,1.5254316398,-0.8872942633|H,1. 5451670616,-1.1751492292,0.528099162|H,2.2158357529,0.4007271078,1.086 5111017|H,-1.5445821951,1.1752056862,-0.5274787034|H,0.1130517759,-0.3 653798826,2.4702217605|H,-0.1458622752,1.1962463256,1.6105590856|H,0.1 448798098,-1.1961667099,-1.6104689224|H,-0.112359376,0.3656479917,-2.4 707495582||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=1.8 41e-009|RMSF=5.522e-005|Dipole=0.000282,0.0001623,-0.0001743|Quadrupol e=-2.2993036,1.8663306,0.4329729,0.5458987,3.1185372,-0.3514366|PG=C01 [X(C6H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 14:03:25 2016. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5012769236,0.1039703652,-0.4600007305 C,0,-1.1341011452,-0.4777967389,0.7469134113 C,0,-0.1799012748,0.1238408445,1.5577598142 C,0,0.1799871304,-0.1237784593,-1.5582060305 C,0,1.1339295639,0.4774725317,-0.746824313 C,0,1.501003551,-0.1039529749,0.4603568375 H,0,-2.2158590428,-0.4005037453,-1.0865943488 H,0,-1.3326648557,-1.5258173423,0.8871888172 H,0,1.332752523,1.5254316398,-0.8872942633 H,0,1.5451670616,-1.1751492292,0.528099162 H,0,2.2158357529,0.4007271078,1.0865111017 H,0,-1.5445821951,1.1752056862,-0.5274787034 H,0,0.1130517759,-0.3653798826,2.4702217605 H,0,-0.1458622752,1.1962463256,1.6105590856 H,0,0.1448798098,-1.1961667099,-1.6104689224 H,0,-0.112359376,0.3656479917,-2.4707495582 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1471 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) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1464 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) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0759 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) 57.7315 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.02 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8706 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6148 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0487 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8403 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4813 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1926 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1993 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7553 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0168 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8675 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6139 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1007 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8026 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7287 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0656 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6253 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8763 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0161 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8248 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.5185 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1788 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1823 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7352 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0967 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6225 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8802 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0056 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8095 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.734 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9245 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7634 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.1049 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.756 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5854 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9789 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.178 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2809 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2157 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5852 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9558 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.1994 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9997 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5407 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7486 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7819 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8307 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9086 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.1247 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5121 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.9858 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1678 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2655 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2002 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.6178 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -179.9489 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2356 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -179.9464 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5131 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7441 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9308 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7628 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5623 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7869 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.112 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7475 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8032 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7916 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9267 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.5226 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.1174 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 -1.501277 0.103970 -0.460001 2 6 0 -1.134101 -0.477797 0.746913 3 6 0 -0.179901 0.123841 1.557760 4 6 0 0.179987 -0.123778 -1.558206 5 6 0 1.133930 0.477473 -0.746824 6 6 0 1.501004 -0.103953 0.460357 7 1 0 -2.215859 -0.400504 -1.086594 8 1 0 -1.332665 -1.525817 0.887189 9 1 0 1.332753 1.525432 -0.887294 10 1 0 1.545167 -1.175149 0.528099 11 1 0 2.215836 0.400727 1.086511 12 1 0 -1.544582 1.175206 -0.527479 13 1 0 0.113052 -0.365380 2.470222 14 1 0 -0.145862 1.196246 1.610559 15 1 0 0.144880 -1.196167 -1.610469 16 1 0 -0.112359 0.365648 -2.470750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389213 0.000000 3 C 2.412009 1.389222 0.000000 4 C 2.021033 2.676889 3.146439 0.000000 5 C 2.676954 2.878846 2.676250 1.389190 0.000000 6 C 3.147059 2.676873 2.020303 2.412483 1.389275 7 H 1.075984 2.130241 3.378264 2.457453 3.479565 8 H 2.121216 1.075849 2.121297 3.199029 3.573130 9 H 3.199196 3.573363 3.198573 2.121057 1.075863 10 H 3.448668 2.777167 2.392371 2.705876 2.127370 11 H 4.036916 3.479829 2.457295 3.378508 2.130148 12 H 1.074232 2.127202 2.704800 2.392467 2.776575 13 H 3.378247 2.130216 1.075986 4.036221 3.478790 14 H 2.705076 2.127186 1.074244 3.448147 2.777005 15 H 2.392439 2.776526 3.447546 1.074235 2.127245 16 H 2.457779 3.479757 4.036325 1.075983 2.130178 6 7 8 9 10 6 C 0.000000 7 H 4.036839 0.000000 8 H 3.198994 2.437659 0.000000 9 H 2.121171 4.042473 4.423049 0.000000 10 H 1.074244 4.165649 2.921272 3.056402 0.000000 11 H 1.075991 5.000428 4.042667 2.437356 1.801390 12 H 3.447848 1.801689 3.056423 2.920818 4.023054 13 H 2.456483 4.251588 2.437766 4.041751 2.545294 14 H 2.392833 3.756213 3.056370 2.921290 3.107220 15 H 2.705609 2.545705 2.920634 3.056325 2.556310 16 H 3.378587 2.632031 4.042590 2.437371 3.756933 11 12 13 14 15 11 H 0.000000 12 H 4.164796 0.000000 13 H 2.631212 3.755977 0.000000 14 H 2.546585 2.555008 1.801314 0.000000 15 H 3.756678 3.106535 4.164524 4.022834 0.000000 16 H 4.251568 2.546163 4.999841 4.165105 1.801533 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 -0.980663 -1.203528 -0.256813 2 6 0 -1.412427 0.003734 0.277987 3 6 0 -0.973632 1.208471 -0.256806 4 6 0 0.974025 -1.208754 0.256744 5 6 0 1.412262 -0.003712 -0.277737 6 6 0 0.980318 1.203721 0.256693 7 1 0 -1.306534 -2.122385 0.198433 8 1 0 -1.803262 0.004804 1.280334 9 1 0 1.803409 -0.004804 -1.279977 10 1 0 0.826566 1.276205 1.317404 11 1 0 1.306664 2.122348 -0.198694 12 1 0 -0.826336 -1.275322 -1.317475 13 1 0 -1.294416 2.129185 0.198306 14 1 0 -0.820067 1.279678 -1.317630 15 1 0 0.819287 -1.280094 1.317380 16 1 0 1.295386 -2.129205 -0.198490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907709 4.0336805 2.4717996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7620434360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\boat guess\boat_ts_first_qst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322321 A.U. after 1 cycles NFock= 1 Conv=0.93D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-08 6.88D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-09 1.75D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-10 3.83D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D-12 5.47D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.67D-14 8.19D-08. InvSVY: IOpt=1 It= 1 EMax= 9.76D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-12 5.60D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15031 -1.10055 -1.03227 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74768 -0.65470 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50788 -0.50752 -0.50300 Alpha occ. eigenvalues -- -0.47906 -0.33706 -0.28110 Alpha virt. eigenvalues -- 0.14420 0.20671 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32780 0.33096 0.34100 0.37757 0.38020 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41869 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57317 0.57357 0.88000 0.88844 0.89362 Alpha virt. eigenvalues -- 0.93600 0.97941 0.98264 1.06963 1.07135 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12119 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26124 1.28954 1.29570 1.31549 1.33179 Alpha virt. eigenvalues -- 1.34291 1.38372 1.40634 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45981 1.48866 1.61252 1.62763 1.67679 Alpha virt. eigenvalues -- 1.77695 1.95826 2.00082 2.28230 2.30809 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373032 0.438671 -0.112962 0.093047 -0.055741 -0.018437 2 C 0.438671 5.303766 0.438309 -0.055791 -0.052688 -0.055818 3 C -0.112962 0.438309 5.373149 -0.018468 -0.055876 0.093576 4 C 0.093047 -0.055791 -0.018468 5.373115 0.438673 -0.112785 5 C -0.055741 -0.052688 -0.055876 0.438673 5.303645 0.438270 6 C -0.018437 -0.055818 0.093576 -0.112785 0.438270 5.373082 7 H 0.387660 -0.044473 0.003387 -0.010535 0.001079 0.000186 8 H -0.042376 0.407688 -0.042364 0.000213 0.000010 0.000219 9 H 0.000215 0.000012 0.000219 -0.042403 0.407681 -0.042395 10 H 0.000460 -0.006369 -0.020997 0.000553 -0.049718 0.397064 11 H 0.000187 0.001082 -0.010549 0.003384 -0.044483 0.387649 12 H 0.397089 -0.049753 0.000556 -0.020979 -0.006385 0.000461 13 H 0.003389 -0.044461 0.387642 0.000187 0.001084 -0.010594 14 H 0.000545 -0.049743 0.397078 0.000460 -0.006377 -0.020973 15 H -0.020975 -0.006385 0.000462 0.397087 -0.049748 0.000555 16 H -0.010512 0.001080 0.000187 0.387663 -0.044483 0.003382 7 8 9 10 11 12 1 C 0.387660 -0.042376 0.000215 0.000460 0.000187 0.397089 2 C -0.044473 0.407688 0.000012 -0.006369 0.001082 -0.049753 3 C 0.003387 -0.042364 0.000219 -0.020997 -0.010549 0.000556 4 C -0.010535 0.000213 -0.042403 0.000553 0.003384 -0.020979 5 C 0.001079 0.000010 0.407681 -0.049718 -0.044483 -0.006385 6 C 0.000186 0.000219 -0.042395 0.397064 0.387649 0.000461 7 H 0.471672 -0.002373 -0.000016 -0.000011 0.000000 -0.024052 8 H -0.002373 0.468736 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468792 0.002275 -0.002380 0.000400 10 H -0.000011 0.000398 0.002275 0.474412 -0.024084 -0.000005 11 H 0.000000 -0.000016 -0.002380 -0.024084 0.471750 -0.000011 12 H -0.024052 0.002274 0.000400 -0.000005 -0.000011 0.474356 13 H -0.000062 -0.002379 -0.000016 -0.000565 -0.000292 -0.000042 14 H -0.000041 0.002275 0.000399 0.000958 -0.000560 0.001859 15 H -0.000563 0.000399 0.002276 0.001855 -0.000042 0.000959 16 H -0.000291 -0.000016 -0.002378 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003389 0.000545 -0.020975 -0.010512 2 C -0.044461 -0.049743 -0.006385 0.001080 3 C 0.387642 0.397078 0.000462 0.000187 4 C 0.000187 0.000460 0.397087 0.387663 5 C 0.001084 -0.006377 -0.049748 -0.044483 6 C -0.010594 -0.020973 0.000555 0.003382 7 H -0.000062 -0.000041 -0.000563 -0.000291 8 H -0.002379 0.002275 0.000399 -0.000016 9 H -0.000016 0.000399 0.002276 -0.002378 10 H -0.000565 0.000958 0.001855 -0.000042 11 H -0.000292 -0.000560 -0.000042 -0.000062 12 H -0.000042 0.001859 0.000959 -0.000562 13 H 0.471771 -0.024088 -0.000011 0.000000 14 H -0.024088 0.474449 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474399 -0.024075 16 H 0.000000 -0.000011 -0.024075 0.471706 Mulliken charges: 1 1 C -0.433292 2 C -0.225129 3 C -0.433347 4 C -0.433421 5 C -0.224944 6 C -0.433442 7 H 0.218434 8 H 0.207307 9 H 0.207316 10 H 0.223815 11 H 0.218426 12 H 0.223835 13 H 0.218437 14 H 0.223777 15 H 0.223812 16 H 0.218414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008977 2 C -0.017822 3 C 0.008867 4 C 0.008806 5 C -0.017628 6 C 0.008800 APT charges: 1 1 C 0.084394 2 C -0.212667 3 C 0.084357 4 C 0.083827 5 C -0.212265 6 C 0.084149 7 H 0.018092 8 H 0.027489 9 H 0.027410 10 H -0.009731 11 H 0.017992 12 H -0.009674 13 H 0.017971 14 H -0.009780 15 H -0.009690 16 H 0.018125 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092812 2 C -0.185178 3 C 0.092549 4 C 0.092262 5 C -0.184855 6 C 0.092410 Electronic spatial extent (au): = 569.8685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.0000 Z= -0.0003 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3796 YY= -35.6408 ZZ= -36.8746 XY= 0.0250 XZ= -2.0223 YZ= 0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3242 ZZ= 2.0904 XY= 0.0250 XZ= -2.0223 YZ= 0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= -0.0036 ZZZ= -0.0002 XYY= 0.0037 XXY= 0.0014 XXZ= -0.0029 XZZ= -0.0025 YZZ= 0.0010 YYZ= 0.0022 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6644 YYYY= -308.1807 ZZZZ= -86.5093 XXXY= 0.1707 XXXZ= -13.2104 YYYX= 0.0551 YYYZ= 0.0312 ZZZX= -2.6529 ZZZY= 0.0084 XXYY= -111.4718 XXZZ= -73.4658 YYZZ= -68.8264 XXYZ= 0.0114 YYXZ= -4.0231 ZZXY= 0.0051 N-N= 2.317620434360D+02 E-N=-1.001865047204D+03 KE= 2.312270387868D+02 Exact polarizability: 64.149 0.025 70.941 -5.794 0.017 49.774 Approx polarizability: 63.854 0.022 69.194 -7.392 0.021 45.887 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 --- -817.8247 -5.0537 -2.1087 -0.0010 -0.0009 -0.0006 Low frequencies --- 1.9038 209.5561 395.9556 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0469491 2.5588508 0.4532163 Diagonal vibrational hyperpolarizability: 0.0405215 0.0897203 -0.0062401 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 -- -817.8247 209.5559 395.9556 Red. masses -- 9.8924 2.2191 6.7640 Frc consts -- 3.8983 0.0574 0.6248 IR Inten -- 5.8502 1.5780 0.0000 Raman Activ -- 0.0009 0.0000 16.9660 Depolar (P) -- 0.2714 0.7267 0.3834 Depolar (U) -- 0.4270 0.8417 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.06 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.06 -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 -0.07 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 0.25 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.04 -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 -0.25 -0.01 -0.02 12 1 -0.20 -0.04 -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 0.24 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1458 422.0421 497.1480 Red. masses -- 4.3759 1.9981 1.8039 Frc consts -- 0.4530 0.2097 0.2627 IR Inten -- 0.0002 6.3630 0.0000 Raman Activ -- 17.2237 0.0010 3.8734 Depolar (P) -- 0.7500 0.7485 0.5429 Depolar (U) -- 0.8571 0.8562 0.7038 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 -0.03 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.03 -0.28 14 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0196 574.7428 876.1308 Red. masses -- 1.5777 2.6366 1.6009 Frc consts -- 0.2592 0.5131 0.7240 IR Inten -- 1.2904 0.0000 170.5905 Raman Activ -- 0.0000 36.1891 0.0662 Depolar (P) -- 0.5568 0.7495 0.7248 Depolar (U) -- 0.7153 0.8568 0.8404 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 0.00 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 -0.33 0.03 -0.10 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.29 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 -0.39 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 0.04 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.39 -0.03 -0.13 10 11 12 A A A Frequencies -- 876.7020 905.1163 909.5975 Red. masses -- 1.3925 1.1813 1.1446 Frc consts -- 0.6306 0.5702 0.5580 IR Inten -- 1.1554 30.2195 0.0042 Raman Activ -- 9.6829 0.0003 0.7420 Depolar (P) -- 0.7222 0.4222 0.7500 Depolar (U) -- 0.8387 0.5937 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 -0.02 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 0.03 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 0.18 -0.03 0.05 -0.29 -0.19 -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 -0.03 0.05 0.29 0.19 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 -0.12 0.05 -0.03 -0.18 -0.03 -0.05 0.29 -0.20 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 -- 1019.1394 1087.1985 1097.1511 Red. masses -- 1.2972 1.9458 1.2732 Frc consts -- 0.7938 1.3551 0.9030 IR Inten -- 3.4739 0.0000 38.4618 Raman Activ -- 0.0001 36.3633 0.0000 Depolar (P) -- 0.1999 0.1282 0.3652 Depolar (U) -- 0.3331 0.2273 0.5351 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 0.12 0.14 0.20 8 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 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 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -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 -0.24 0.08 -0.05 16 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3481 1135.4117 1137.2185 Red. masses -- 1.0525 1.7021 1.0261 Frc consts -- 0.7604 1.2928 0.7818 IR Inten -- 0.0003 4.2992 2.7715 Raman Activ -- 3.5545 0.0001 0.0000 Depolar (P) -- 0.7500 0.6779 0.5801 Depolar (U) -- 0.8571 0.8080 0.7342 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 -0.27 -0.10 -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 -0.27 -0.09 -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 0.26 -0.10 0.24 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 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8984 1221.9967 1247.2392 Red. masses -- 1.2573 1.1708 1.2331 Frc consts -- 1.0053 1.0301 1.1302 IR Inten -- 0.0001 0.0000 0.0009 Raman Activ -- 20.9759 12.5348 7.7175 Depolar (P) -- 0.6642 0.0858 0.7500 Depolar (U) -- 0.7983 0.1580 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 -0.02 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 -0.06 -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 -0.06 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 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 -0.07 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 0.04 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 1 0.16 0.00 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 -0.35 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0335 1367.9081 1391.5791 Red. masses -- 1.3423 1.4597 1.8730 Frc consts -- 1.2697 1.6092 2.1370 IR Inten -- 6.1942 2.9421 0.0000 Raman Activ -- 0.0008 0.0001 23.8882 Depolar (P) -- 0.7498 0.6410 0.2103 Depolar (U) -- 0.8570 0.7812 0.3476 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 -0.02 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 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.24 0.03 -0.14 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.20 -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 -- 1411.9320 1414.4262 1575.2332 Red. masses -- 1.3653 1.9628 1.4005 Frc consts -- 1.6036 2.3136 2.0474 IR Inten -- 0.0000 1.1746 4.9125 Raman Activ -- 26.1336 0.0004 0.0001 Depolar (P) -- 0.7500 0.5282 0.5467 Depolar (U) -- 0.8571 0.6912 0.7069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 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 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.03 -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 0.04 -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 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 0.07 -0.20 -0.04 0.12 -0.38 -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 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 -0.08 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9586 1677.7610 1679.4730 Red. masses -- 1.2439 1.4325 1.2233 Frc consts -- 1.8902 2.3758 2.0329 IR Inten -- 0.0000 0.2026 11.5228 Raman Activ -- 18.3271 0.0046 0.0002 Depolar (P) -- 0.7500 0.7198 0.7480 Depolar (U) -- 0.8571 0.8370 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 -0.03 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 -0.02 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -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 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.09 -0.30 -0.07 0.15 0.31 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 0.02 -0.11 -0.34 0.03 0.07 0.32 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 1 0.08 0.26 -0.02 -0.11 -0.35 0.03 0.07 0.32 -0.04 13 1 0.07 0.19 -0.29 0.01 -0.08 0.28 -0.07 -0.15 0.33 14 1 -0.08 0.26 0.02 0.10 -0.33 -0.03 0.07 -0.33 -0.05 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.7164 1732.1051 3299.2447 Red. masses -- 1.2187 2.5181 1.0605 Frc consts -- 2.0283 4.4511 6.8011 IR Inten -- 0.0001 0.0000 19.0084 Raman Activ -- 18.7331 3.3411 0.0300 Depolar (P) -- 0.7470 0.7500 0.7343 Depolar (U) -- 0.8552 0.8571 0.8468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -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 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.05 0.03 -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 0.03 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 7 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.11 0.31 -0.16 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 10 1 -0.08 -0.33 0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 11 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.33 -0.17 12 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 13 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.33 -0.17 14 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 15 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 16 1 0.06 0.15 -0.32 0.03 0.02 -0.22 0.11 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.7416 3304.0202 3306.0991 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7928 6.8401 6.8076 IR Inten -- 0.0102 0.0018 42.1010 Raman Activ -- 48.6124 148.3034 0.0021 Depolar (P) -- 0.7500 0.2710 0.3977 Depolar (U) -- 0.8571 0.4264 0.5691 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 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 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 -0.05 0.02 0.33 11 1 0.11 0.31 -0.16 -0.10 -0.29 0.15 0.11 0.31 -0.16 12 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.33 13 1 0.10 -0.31 -0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 14 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 0.05 0.01 -0.33 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8406 3319.4449 3372.5453 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0503 7.0344 7.4695 IR Inten -- 26.5808 0.0135 6.2405 Raman Activ -- 0.1843 320.4911 0.0343 Depolar (P) -- 0.1168 0.1408 0.6329 Depolar (U) -- 0.2091 0.2469 0.7752 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 -0.05 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 0.04 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 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.28 0.14 8 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 9 1 -0.23 0.00 0.59 0.20 0.00 -0.51 0.00 0.00 0.00 10 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 -0.06 0.03 0.37 11 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.30 0.14 12 1 0.04 -0.01 -0.21 0.04 -0.02 -0.27 -0.06 0.03 0.35 13 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 14 1 0.04 0.01 -0.21 0.04 0.02 -0.27 0.06 0.03 -0.37 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.36 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1738 3378.5263 3383.0476 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0019 0.0177 43.2634 Raman Activ -- 124.7465 93.2903 0.0369 Depolar (P) -- 0.6438 0.7494 0.7417 Depolar (U) -- 0.7833 0.8568 0.8517 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 -0.04 -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 -0.05 -0.01 -0.02 0.04 7 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 0.09 0.28 -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 -0.01 0.00 0.01 0.06 0.00 -0.16 10 1 0.05 -0.03 -0.32 -0.06 0.03 0.40 0.05 -0.03 -0.36 11 1 0.09 0.26 -0.13 -0.10 -0.30 0.14 0.09 0.26 -0.13 12 1 -0.06 0.03 0.33 0.06 -0.03 -0.39 0.06 -0.03 -0.37 13 1 -0.10 0.30 0.14 -0.09 0.27 0.13 0.09 -0.26 -0.13 14 1 -0.06 -0.03 0.36 -0.05 -0.02 0.36 0.06 0.03 -0.36 15 1 0.06 0.03 -0.38 0.05 0.02 -0.34 0.06 0.03 -0.37 16 1 0.10 -0.31 -0.15 0.09 -0.25 -0.12 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 393.12378 447.41799 730.13250 X 0.99990 0.00165 -0.01380 Y -0.00165 1.00000 0.00004 Z 0.01380 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11863 Rotational constants (GHZ): 4.59077 4.03368 2.47180 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77211 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.69 603.06 607.22 715.28 (Kelvin) 759.70 826.93 1260.56 1261.38 1302.26 1308.71 1466.31 1564.23 1578.55 1593.22 1633.60 1636.20 1676.03 1758.18 1794.50 1822.98 1968.11 2002.17 2031.45 2035.04 2266.41 2310.61 2413.92 2416.38 2418.17 2492.11 4746.87 4747.59 4753.74 4756.73 4772.19 4775.93 4852.33 4860.43 4860.94 4867.44 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.888 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 0.813621D-57 -57.089578 -131.453611 Total V=0 0.129356D+14 13.111785 30.191001 Vib (Bot) 0.216998D-69 -69.663544 -160.406237 Vib (Bot) 1 0.947964D+00 -0.023208 -0.053438 Vib (Bot) 2 0.451471D+00 -0.345370 -0.795244 Vib (Bot) 3 0.419195D+00 -0.377584 -0.869418 Vib (Bot) 4 0.415397D+00 -0.381537 -0.878521 Vib (Bot) 5 0.331428D+00 -0.479611 -1.104345 Vib (Bot) 6 0.303443D+00 -0.517923 -1.192562 Vib (Bot) 7 0.266526D+00 -0.574261 -1.322285 Vib (V=0) 0.345000D+01 0.537819 1.238374 Vib (V=0) 1 0.157174D+01 0.196382 0.452186 Vib (V=0) 2 0.117367D+01 0.069545 0.160132 Vib (V=0) 3 0.115248D+01 0.061632 0.141913 Vib (V=0) 4 0.115004D+01 0.060714 0.139798 Vib (V=0) 5 0.109987D+01 0.041341 0.095192 Vib (V=0) 6 0.108487D+01 0.035379 0.081464 Vib (V=0) 7 0.106660D+01 0.028002 0.064476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108169 11.761993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012546 -0.000043744 0.000076452 2 6 -0.000060783 -0.000010587 -0.000160066 3 6 0.000176489 -0.000002231 0.000128861 4 6 0.000101891 -0.000023515 0.000024208 5 6 -0.000033432 0.000053302 -0.000131890 6 6 -0.000105552 0.000000629 0.000089509 7 1 0.000000371 0.000014856 -0.000002722 8 1 -0.000025592 0.000009942 0.000023032 9 1 0.000034177 -0.000009390 -0.000013116 10 1 -0.000008369 -0.000004633 -0.000017782 11 1 -0.000014125 0.000016395 0.000006838 12 1 -0.000035247 -0.000005359 -0.000010128 13 1 -0.000030675 -0.000017113 0.000014561 14 1 0.000024428 0.000008326 -0.000029674 15 1 0.000008147 0.000000303 -0.000013685 16 1 -0.000019183 0.000012818 0.000015600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176489 RMS 0.000055225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156185 RMS 0.000034442 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27704 0.00750 0.00888 0.01580 0.01604 Eigenvalues --- 0.01703 0.02539 0.02690 0.02834 0.02950 Eigenvalues --- 0.03104 0.03641 0.03927 0.04882 0.05160 Eigenvalues --- 0.05725 0.07219 0.07924 0.08185 0.08290 Eigenvalues --- 0.08510 0.08843 0.09571 0.14239 0.14939 Eigenvalues --- 0.15540 0.16614 0.29217 0.38964 0.39051 Eigenvalues --- 0.39059 0.39124 0.39259 0.39441 0.39647 Eigenvalues --- 0.39762 0.39762 0.39920 0.46507 0.47702 Eigenvalues --- 0.53297 0.59841 Eigenvectors required to have negative eigenvalues: A25 A10 A16 A1 R5 1 -0.25448 -0.25436 0.25430 0.25430 -0.24265 R10 R13 R1 A29 A11 1 0.24264 -0.24258 0.24257 0.15545 0.15537 Angle between quadratic step and forces= 77.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039055 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00004 0.00000 0.00010 0.00010 2.62534 R2 5.94708 -0.00002 0.00000 -0.00074 -0.00074 5.94634 R3 2.03331 -0.00001 0.00000 0.00002 0.00002 2.03333 R4 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R5 2.62525 0.00016 0.00000 0.00009 0.00009 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94591 0.00003 0.00000 0.00043 0.00043 5.94634 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R10 2.62519 -0.00010 0.00000 0.00015 0.00015 2.62534 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R13 2.62535 0.00005 0.00000 -0.00001 -0.00001 2.62534 R14 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03306 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.00761 -0.00007 0.00000 0.00018 0.00018 1.00778 A2 2.07729 0.00005 0.00000 -0.00022 -0.00022 2.07708 A3 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 A4 2.45419 0.00004 0.00000 0.00014 0.00014 2.45433 A5 1.69382 0.00001 0.00000 0.00055 0.00055 1.69437 A6 1.98689 -0.00004 0.00000 -0.00038 -0.00038 1.98651 A7 2.10280 0.00004 0.00000 0.00035 0.00035 2.10314 A8 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A9 2.06297 -0.00003 0.00000 -0.00014 -0.00014 2.06283 A10 1.00802 0.00005 0.00000 -0.00024 -0.00024 1.00778 A11 2.07724 -0.00003 0.00000 -0.00016 -0.00016 2.07708 A12 2.07463 -0.00001 0.00000 0.00012 0.00012 2.07474 A13 2.45418 -0.00001 0.00000 0.00016 0.00016 2.45433 A14 1.69473 -0.00002 0.00000 -0.00035 -0.00035 1.69437 A15 1.98623 0.00002 0.00000 0.00028 0.00028 1.98651 A16 1.00756 -0.00005 0.00000 0.00023 0.00023 1.00778 A17 1.69411 -0.00001 0.00000 0.00026 0.00026 1.69437 A18 2.45437 0.00003 0.00000 -0.00004 -0.00004 2.45433 A19 2.07478 0.00001 0.00000 -0.00004 -0.00004 2.07474 A20 2.07722 0.00002 0.00000 -0.00015 -0.00015 2.07707 A21 1.98662 -0.00001 0.00000 -0.00011 -0.00011 1.98651 A22 2.10344 -0.00003 0.00000 -0.00030 -0.00030 2.10314 A23 2.06261 0.00003 0.00000 0.00022 0.00022 2.06283 A24 2.06267 -0.00001 0.00000 0.00016 0.00016 2.06283 A25 1.00767 0.00009 0.00000 0.00011 0.00011 1.00778 A26 1.69466 -0.00003 0.00000 -0.00028 -0.00028 1.69437 A27 2.45433 -0.00002 0.00000 0.00001 0.00001 2.45433 A28 2.07485 0.00000 0.00000 -0.00011 -0.00011 2.07474 A29 2.07704 -0.00006 0.00000 0.00004 0.00004 2.07707 A30 1.98635 0.00004 0.00000 0.00016 0.00016 1.98651 D1 0.76330 -0.00004 0.00000 -0.00014 -0.00014 0.76316 D2 -2.02326 -0.00005 0.00000 -0.00069 -0.00069 -2.02396 D3 3.10256 -0.00003 0.00000 0.00013 0.00013 3.10268 D4 0.31599 -0.00003 0.00000 -0.00042 -0.00042 0.31557 D5 -0.62406 -0.00001 0.00000 -0.00097 -0.00097 -0.62503 D6 2.87256 -0.00002 0.00000 -0.00152 -0.00152 2.87104 D7 3.14122 0.00000 0.00000 0.00037 0.00037 3.14159 D8 1.05030 -0.00001 0.00000 0.00033 0.00033 1.05064 D9 -1.43607 0.00001 0.00000 0.00055 0.00055 -1.43552 D10 1.43493 0.00001 0.00000 0.00059 0.00059 1.43552 D11 -0.65599 0.00001 0.00000 0.00055 0.00055 -0.65543 D12 3.14082 0.00003 0.00000 0.00077 0.00077 3.14159 D13 -1.05068 0.00000 0.00000 0.00004 0.00004 -1.05064 D14 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D15 0.65521 0.00002 0.00000 0.00022 0.00022 0.65543 D16 -0.76356 -0.00002 0.00000 0.00040 0.00040 -0.76316 D17 -3.10288 -0.00003 0.00000 0.00020 0.00020 -3.10268 D18 0.62536 -0.00002 0.00000 -0.00033 -0.00033 0.62503 D19 2.02299 -0.00001 0.00000 0.00097 0.00097 2.02396 D20 -0.31634 -0.00002 0.00000 0.00077 0.00077 -0.31556 D21 -2.87128 0.00000 0.00000 0.00024 0.00024 -2.87104 D22 -3.14135 -0.00004 0.00000 -0.00025 -0.00025 -3.14159 D23 -1.05013 -0.00001 0.00000 -0.00051 -0.00051 -1.05064 D24 1.43580 0.00000 0.00000 -0.00028 -0.00028 1.43552 D25 -1.43466 -0.00003 0.00000 -0.00085 -0.00085 -1.43552 D26 0.65656 0.00000 0.00000 -0.00112 -0.00112 0.65543 D27 -3.14070 0.00002 0.00000 -0.00089 -0.00089 -3.14159 D28 1.05131 -0.00004 0.00000 -0.00067 -0.00067 1.05064 D29 -3.14066 -0.00001 0.00000 -0.00094 -0.00094 -3.14159 D30 -0.65473 0.00001 0.00000 -0.00071 -0.00071 -0.65543 D31 0.76348 -0.00007 0.00000 -0.00032 -0.00032 0.76316 D32 -2.02337 -0.00005 0.00000 -0.00058 -0.00058 -2.02396 D33 -0.62418 -0.00002 0.00000 -0.00085 -0.00085 -0.62503 D34 2.87215 0.00000 0.00000 -0.00112 -0.00112 2.87104 D35 3.10297 -0.00005 0.00000 -0.00028 -0.00028 3.10268 D36 0.31611 -0.00003 0.00000 -0.00055 -0.00055 0.31557 D37 -0.76354 0.00000 0.00000 0.00038 0.00038 -0.76316 D38 0.62488 0.00002 0.00000 0.00015 0.00015 0.62503 D39 -3.10305 0.00000 0.00000 0.00037 0.00037 -3.10268 D40 2.02330 -0.00001 0.00000 0.00066 0.00066 2.02396 D41 -2.87146 0.00001 0.00000 0.00043 0.00043 -2.87103 D42 -0.31621 -0.00002 0.00000 0.00064 0.00064 -0.31556 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.564450D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1471 -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) 1.3892 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1464 -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 = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0759 -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) 57.7315 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 119.02 -DE/DX = 0.0001 ! ! A3 A(2,1,12) 118.8706 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6148 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0487 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8403 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4813 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1926 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7553 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0168 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8675 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6139 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1007 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8026 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7287 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0656 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6253 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8763 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0161 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8248 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.5185 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1788 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1823 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7352 -DE/DX = 0.0001 ! ! A26 A(1,6,10) 97.0967 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6225 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8802 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0056 -DE/DX = -0.0001 ! ! A30 A(10,6,11) 113.8095 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.734 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9245 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7634 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.1049 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.756 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5854 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9789 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.178 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2809 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2157 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5852 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9558 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.1994 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.9997 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5407 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7486 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7819 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8307 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9086 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.1247 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5121 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.9858 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1678 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2655 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2002 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.6178 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -179.9489 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2356 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.9464 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5131 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7441 -DE/DX = -0.0001 ! ! D32 D(3,4,5,9) -115.9308 -DE/DX = -0.0001 ! ! D33 D(15,4,5,6) -35.7628 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5623 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7869 -DE/DX = -0.0001 ! ! D36 D(16,4,5,9) 18.112 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7475 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8032 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7916 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9267 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.5226 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.1174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RHF|3-21G|C6H10|AM5713|27-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.5012769236,0.1039703652,-0.4600007305|C,-1 .1341011452,-0.4777967389,0.7469134113|C,-0.1799012748,0.1238408445,1. 5577598142|C,0.1799871304,-0.1237784593,-1.5582060305|C,1.1339295639,0 .4774725317,-0.746824313|C,1.501003551,-0.1039529749,0.4603568375|H,-2 .2158590428,-0.4005037453,-1.0865943488|H,-1.3326648557,-1.5258173423, 0.8871888172|H,1.332752523,1.5254316398,-0.8872942633|H,1.5451670616,- 1.1751492292,0.528099162|H,2.2158357529,0.4007271078,1.0865111017|H,-1 .5445821951,1.1752056862,-0.5274787034|H,0.1130517759,-0.3653798826,2. 4702217605|H,-0.1458622752,1.1962463256,1.6105590856|H,0.1448798098,-1 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 14:03:32 2016.