Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13244. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_T S_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 1/5=1,14=-1,18=20,26=4,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=1,14=-1,18=20,26=4,27=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; ------------------------------------------------ Opt+Freq_Boat_631Gd_TS_QST2_newgeometry SA4213TS ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.21942 2.29008 1.68757 C 0.36067 1.28822 1.49503 C 0.58459 0.11509 0.58056 C -0.59262 0.31398 -0.40503 C -1.23571 1.57434 0.10539 C -0.9068 2.80875 -0.21419 H 0.99685 3.1156 2.35853 H -0.59526 1.30216 2.02246 H -1.69275 1.50599 1.09465 H -0.46879 2.98744 -1.19453 H -1.23925 3.68566 0.3351 H 2.18352 2.32107 1.18319 H 0.5147 -0.85178 1.09984 H 1.56463 0.13649 0.08599 H -0.21496 0.47626 -1.42315 H -1.34384 -0.48643 -0.47143 ------------------------------------- boat_HF321G_ts_QST2_anti2_newgeometry ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52646 0.0431 -0.6034 C -0.36915 -1.08994 -1.58017 C -1.30195 -2.0007 -1.86058 C 1.12991 -2.77666 0.33084 C 1.12755 -1.56751 -0.23145 C 0.59262 -0.31398 0.40503 H -0.35591 1.02878 -1.06026 H 0.60093 -1.15606 -2.07691 H 1.52961 -1.45239 -1.24005 H 0.21496 -0.47626 1.42315 H 1.34384 0.48643 0.47143 H -1.52233 0.07807 -0.14236 H -1.12552 -2.80207 -2.57326 H -2.28312 -1.97723 -1.38983 H 0.73862 -2.9414 1.33313 H 1.52589 -3.64808 -0.184 Iteration 1 RMS(Cart)= 0.08436936 RMS(Int)= 0.84444527 Iteration 2 RMS(Cart)= 0.05012510 RMS(Int)= 0.84037130 Iteration 3 RMS(Cart)= 0.04571681 RMS(Int)= 0.83958632 Iteration 4 RMS(Cart)= 0.04082108 RMS(Int)= 0.84148619 Iteration 5 RMS(Cart)= 0.03690568 RMS(Int)= 0.84498820 Iteration 6 RMS(Cart)= 0.02806214 RMS(Int)= 0.84905356 Iteration 7 RMS(Cart)= 0.02578939 RMS(Int)= 0.85151152 Iteration 8 RMS(Cart)= 0.02370379 RMS(Int)= 0.85311018 Iteration 9 RMS(Cart)= 0.00171583 RMS(Int)= 0.85374674 Iteration 10 RMS(Cart)= 0.00071818 RMS(Int)= 0.85397072 Iteration 11 RMS(Cart)= 0.00033704 RMS(Int)= 0.85405005 Iteration 12 RMS(Cart)= 0.00017235 RMS(Int)= 0.85407896 Iteration 13 RMS(Cart)= 0.00009444 RMS(Int)= 0.85409010 Iteration 14 RMS(Cart)= 0.00005427 RMS(Int)= 0.85409482 Iteration 15 RMS(Cart)= 0.00003222 RMS(Int)= 0.85409708 Iteration 16 RMS(Cart)= 0.00001958 RMS(Int)= 0.85409830 Iteration 17 RMS(Cart)= 0.00001210 RMS(Int)= 0.85409903 Iteration 18 RMS(Cart)= 0.00000757 RMS(Int)= 0.85409949 Iteration 19 RMS(Cart)= 0.00000478 RMS(Int)= 0.85409979 Iteration 20 RMS(Cart)= 0.00000304 RMS(Int)= 0.85409999 Iteration 21 RMS(Cart)= 0.00000194 RMS(Int)= 0.85410012 Iteration 22 RMS(Cart)= 0.00000125 RMS(Int)= 0.85410021 Iteration 23 RMS(Cart)= 0.00000080 RMS(Int)= 0.85410026 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.85410030 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.85410033 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.85410034 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.85410035 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.85410036 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.85410037 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.85410037 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.85410037 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.85410037 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6821 0.1613 0.1621 1.0054 2 5.4791 4.2333 -1.2767 -1.2458 0.9757 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6907 -0.1613 -0.1518 0.9413 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6106 1.7160 1.6850 0.9820 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6807 -0.1613 -0.1619 1.0036 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.4885 2.6600 0.1770 0.1715 0.9690 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.1235 1.4071 0.3109 0.2837 0.9123 18 2.1270 2.1248 -0.0782 -0.0021 0.0274 19 2.1233 2.0977 -0.0751 -0.0256 0.3407 20 1.6900 1.7250 0.1274 0.0351 0.2754 21 1.9182 1.8513 0.0263 -0.0669 -2.5445 22 2.0329 2.0209 -0.0857 -0.0120 0.1395 23 2.1869 2.1816 0.0000 -0.0053 24 2.0765 2.0531 -0.0284 -0.0235 0.8253 25 2.0197 2.0485 0.0284 0.0288 1.0126 26 1.7453 1.4159 -0.3405 -0.3294 0.9674 27 1.9705 2.0986 0.0782 0.1281 1.6376 28 1.9731 2.0631 0.0751 0.0900 1.1983 29 1.9447 1.8977 -0.1168 -0.0470 0.4021 30 1.9708 2.0403 -0.0079 0.0695 31 1.8614 1.9008 0.0857 0.0393 0.4590 32 1.7892 1.4371 -0.3624 -0.3521 0.9715 33 1.9260 2.0257 0.0145 0.0997 6.8680 34 2.0537 1.9668 -0.1714 -0.0869 0.5074 35 1.9154 2.0388 0.1040 0.1233 1.1863 36 1.9159 2.0789 0.1055 0.1630 1.5446 37 1.8614 1.8870 0.0857 0.0255 0.2980 38 2.2097 2.2236 -0.0114 0.0139 -1.2204 39 2.0197 2.0327 0.0284 0.0130 0.4573 40 1.9640 2.0162 0.0279 0.0523 1.8758 41 1.4266 1.5865 0.1594 0.1599 1.0036 42 1.9018 1.9173 0.0345 0.0155 0.4481 43 1.6080 1.7098 0.1684 0.1018 0.6049 44 2.0634 2.0465 -0.0452 -0.0170 0.3759 45 2.1619 2.1043 -0.0957 -0.0576 0.6017 46 2.0329 1.9941 -0.0857 -0.0388 0.4526 47 1.7069 1.8807 0.1815 0.1737 0.9572 48 -1.4207 -1.2466 0.1813 0.1741 0.9602 49 3.1343 -2.7507 -2.6397 -5.8850 2.2294 50 0.0066 0.4052 0.5017 0.3986 0.7944 51 -0.0122 0.0793 -0.0089 0.0915 52 -3.1399 -3.0480 3.1325 0.0919 0.0293 53 -0.0062 0.0053 0.0031 0.0115 54 -2.0498 -2.0806 -0.0259 -0.0307 1.1886 55 2.1568 2.1180 -0.0348 -0.0387 1.1118 56 -2.1382 -2.1053 0.0256 0.0329 1.2884 57 2.1013 2.0920 -0.0034 -0.0093 58 0.0247 0.0074 -0.0123 -0.0172 1.3973 59 2.0263 2.0800 0.0377 0.0538 1.4280 60 -0.0174 -0.0059 0.0087 0.0116 61 -2.0940 -2.0904 -0.0003 0.0036 62 -2.0700 -1.8909 0.1746 0.1791 1.0259 63 2.1451 2.5324 -2.6397 0.3873 -0.1467 64 0.0300 0.1310 -0.0089 0.1010 65 1.0581 1.2365 0.1744 0.1784 1.0230 66 -1.0100 -0.6235 0.5017 0.3865 0.7705 67 -3.1251 -3.0248 3.1325 0.1003 0.0320 68 0.0274 0.0002 -0.0137 -0.0272 1.9843 69 2.0666 2.0276 -0.0295 -0.0390 1.3246 70 -2.0758 -2.0665 -0.0276 0.0093 -0.3386 71 2.1145 2.0777 0.0083 -0.0368 72 -2.1295 -2.1781 -0.0075 -0.0486 73 0.0112 0.0110 -0.0056 -0.0002 74 -2.0742 -2.0455 0.0332 0.0287 0.8634 75 -0.0350 -0.0181 0.0175 0.0169 0.9648 76 2.1058 2.1710 0.0193 0.0652 3.3747 77 1.5143 1.6495 0.1032 0.1352 1.3092 78 -1.1484 -1.3274 -0.1292 -0.1790 1.3852 79 -0.5324 -0.3645 0.2601 0.1679 0.6457 80 3.0881 2.9418 -3.1140 -0.1462 0.0470 81 -2.5729 -2.6833 2.8536 -0.1105 -0.0387 82 1.0476 0.6230 -0.5205 -0.4246 0.8158 83 -1.3742 -1.7288 -0.3479 -0.3545 1.0191 84 0.4958 0.2429 -0.2329 -0.2529 1.0861 85 -2.8928 2.8126 2.5189 5.7053 2.2650 86 1.3012 1.2495 -0.1215 -0.0517 0.4257 87 -3.1119 -3.0621 -0.0066 0.0498 88 -0.2173 -0.4924 -0.3964 -0.2751 0.6940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4193 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.2402 2.8994 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4239 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4398 1.5482 3.3643 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4185 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4076 1.3168 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.6236 64.3704 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.7427 121.8654 112.9022 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1921 121.659 113.0489 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.8369 96.8277 111.4218 estimate D2E/DX2 ! ! A5 A(6,1,12) 106.0724 109.907 112.9209 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.7899 116.4751 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.9941 125.2996 125.2996 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6326 118.977 115.719 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3685 115.719 118.977 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.1266 100.0 60.9822 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.241 112.9022 121.8654 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.2076 113.0489 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7296 111.4218 98.0324 estimate D2E/DX2 ! ! A14 A(4,3,14) 116.9018 112.9209 112.0146 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.9067 106.6521 116.4751 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.3397 102.5154 60.9822 estimate D2E/DX2 ! ! A17 A(3,4,15) 116.0652 110.3504 112.0146 estimate D2E/DX2 ! ! A18 A(3,4,16) 112.6872 117.6689 98.0324 estimate D2E/DX2 ! ! A19 A(5,4,15) 116.8125 109.747 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.1118 109.7725 121.8654 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.1158 106.6521 116.4751 estimate D2E/DX2 ! ! A22 A(4,5,6) 127.4027 126.6057 125.2996 estimate D2E/DX2 ! ! A23 A(4,5,9) 116.464 115.719 118.977 estimate D2E/DX2 ! ! A24 A(6,5,9) 115.5208 112.5261 115.719 estimate D2E/DX2 ! ! A25 A(1,6,5) 90.9017 81.7376 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 109.8525 108.9665 112.9209 estimate D2E/DX2 ! ! A27 A(1,6,11) 97.9644 92.1293 111.4218 estimate D2E/DX2 ! ! A28 A(5,6,10) 117.2538 118.2269 113.0489 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.5688 123.868 112.9022 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.252 116.4751 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 107.7552 97.8006 118.5995 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.4276 -81.4018 -60.626 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.6024 179.5812 -122.9048 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.2147 0.3789 57.8697 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.5426 -0.7016 -1.7186 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.6402 -179.904 179.0559 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.3038 -0.3527 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.2084 -117.447 -120.4108 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.3542 123.5729 119.5818 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6244 -122.5121 -119.5818 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.8634 120.3936 120.0074 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.426 1.4136 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.1768 116.0962 120.4108 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.3354 -0.9981 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.7728 -119.9781 -120.0074 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.3379 -118.5995 -98.5947 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 145.093 122.9048 -179.5812 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.506 1.7187 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8469 60.626 80.6076 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.7222 -57.8697 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.3092 -179.0559 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0123 1.5701 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.1721 118.4079 115.0322 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.4016 -118.9373 -122.1008 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.045 121.1519 122.1008 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.7952 -122.0103 -122.867 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.6311 0.6445 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.1965 -118.8407 -115.0322 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -1.0368 -2.003 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.3895 120.6519 122.867 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 94.5086 86.765 98.5947 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -76.055 -65.797 -80.6076 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -20.8815 -30.5039 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 168.5549 176.9341 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -153.742 -147.4136 179.5812 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6944 60.0245 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -99.0502 -78.7384 -118.5995 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 13.9143 28.4071 1.7187 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 161.1481 -165.7437 122.9048 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.5895 74.5545 60.626 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.446 -178.3 -179.0559 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -28.2122 -12.4507 -57.8697 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.016920 2.436348 1.440760 2 6 0 0.365165 1.175986 1.474449 3 6 0 0.879124 -0.024506 0.906972 4 6 0 -0.917971 0.405594 -0.686218 5 6 0 -1.130457 1.533432 0.147512 6 6 0 -0.625146 2.835183 -0.029921 7 1 0 0.787652 3.221999 2.165636 8 1 0 -0.610796 1.123410 1.961186 9 1 0 -1.619648 1.345205 1.105343 10 1 0 -0.197996 3.077587 -1.006626 11 1 0 -1.084542 3.684600 0.482625 12 1 0 1.953091 2.556618 0.889134 13 1 0 0.694673 -0.986284 1.392996 14 1 0 1.899858 -0.015377 0.515578 15 1 0 -0.609562 0.604692 -1.715983 16 1 0 -1.665958 -0.391573 -0.703467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419307 0.000000 3 C 2.521849 1.423856 0.000000 4 C 3.520199 2.628389 2.439835 0.000000 5 C 2.664391 2.031112 2.653746 1.418547 0.000000 6 C 2.240168 2.448833 3.364286 2.533649 1.407614 7 H 1.093278 2.200546 3.483159 4.355957 3.256259 8 H 2.155020 1.091869 2.156140 2.760139 1.930694 9 H 2.873080 2.025921 2.856452 2.141241 1.091869 10 H 2.806583 3.176314 3.800662 2.785780 2.141479 11 H 2.625319 3.062435 4.218237 3.485085 2.177598 12 H 1.093239 2.184089 2.795698 3.918117 3.332444 13 H 3.438100 2.188749 1.093278 2.976756 3.351313 14 H 2.765229 2.166578 1.093239 3.092199 3.423023 15 H 3.995677 3.384572 3.080904 1.093239 2.146276 16 H 4.448897 3.365416 3.034088 1.093278 2.171767 6 7 8 9 10 6 C 0.000000 7 H 2.639336 0.000000 8 H 2.625810 2.530125 0.000000 9 H 2.120823 3.231357 1.341432 0.000000 10 H 1.093239 3.324997 3.577306 3.079392 0.000000 11 H 1.093278 2.559616 2.995041 2.479291 1.836382 12 H 2.751285 1.852144 3.126803 3.778721 2.914188 13 H 4.286050 4.279633 2.545172 3.297676 4.803134 14 H 3.846935 3.800039 3.112877 3.819152 4.035408 15 H 2.796094 4.885639 3.713575 3.086829 2.605338 16 H 3.456720 5.225884 3.241746 2.508055 3.779139 11 12 13 14 15 11 H 0.000000 12 H 3.265702 0.000000 13 H 5.080506 3.793369 0.000000 14 H 4.753689 2.599526 1.779043 0.000000 15 H 3.813833 4.142927 3.728000 3.414899 0.000000 16 H 4.284863 4.932111 3.212696 3.787167 1.770227 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 -1.710879 -0.325156 -0.172027 2 6 0 -0.782992 0.562123 0.433112 3 6 0 -0.237802 1.721674 -0.187835 4 6 0 1.751410 0.309215 -0.215941 5 6 0 0.873383 -0.613146 0.409032 6 6 0 0.113859 -1.624113 -0.209391 7 1 0 -2.363322 -0.969174 0.423638 8 1 0 -0.450895 0.332932 1.447686 9 1 0 0.649345 -0.434329 1.462602 10 1 0 0.366687 -1.879524 -1.241870 11 1 0 -0.282188 -2.458537 0.375537 12 1 0 -2.004519 -0.185654 -1.215811 13 1 0 -0.025414 2.615390 0.404973 14 1 0 -0.641385 2.027020 -1.156883 15 1 0 2.132468 0.035763 -1.203458 16 1 0 2.577352 0.732528 0.361886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3327621 3.9166662 2.3844169 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1776927025 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.409619978 A.U. after 18 cycles NFock= 18 Conv=0.19D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19549 -10.19461 -10.18845 -10.18275 -10.17962 Alpha occ. eigenvalues -- -10.17319 -0.82162 -0.73989 -0.68180 -0.64023 Alpha occ. eigenvalues -- -0.60068 -0.51514 -0.48458 -0.43731 -0.43392 Alpha occ. eigenvalues -- -0.40130 -0.38918 -0.37262 -0.35943 -0.35857 Alpha occ. eigenvalues -- -0.30798 -0.21545 -0.17100 Alpha virt. eigenvalues -- -0.03827 -0.01653 0.07272 0.11491 0.12711 Alpha virt. eigenvalues -- 0.14233 0.16085 0.17014 0.17181 0.18014 Alpha virt. eigenvalues -- 0.18315 0.21332 0.27367 0.28204 0.33440 Alpha virt. eigenvalues -- 0.35945 0.39967 0.46763 0.47246 0.52494 Alpha virt. eigenvalues -- 0.54706 0.56609 0.58720 0.60648 0.62381 Alpha virt. eigenvalues -- 0.62974 0.64319 0.67220 0.71980 0.77067 Alpha virt. eigenvalues -- 0.78968 0.80744 0.82639 0.85322 0.85954 Alpha virt. eigenvalues -- 0.86726 0.87622 0.89338 0.92077 0.92740 Alpha virt. eigenvalues -- 0.94466 0.96920 0.97879 1.01499 1.07839 Alpha virt. eigenvalues -- 1.12848 1.22838 1.24855 1.26797 1.35322 Alpha virt. eigenvalues -- 1.43948 1.45499 1.62426 1.64351 1.73115 Alpha virt. eigenvalues -- 1.75598 1.77617 1.81647 1.88683 1.93089 Alpha virt. eigenvalues -- 1.95257 1.97136 1.99282 2.01305 2.02562 Alpha virt. eigenvalues -- 2.11995 2.13465 2.17076 2.27282 2.28513 Alpha virt. eigenvalues -- 2.30593 2.35312 2.40412 2.41842 2.50942 Alpha virt. eigenvalues -- 2.53858 2.55338 2.74884 2.76371 2.82052 Alpha virt. eigenvalues -- 2.87815 4.16964 4.24040 4.25413 4.34528 Alpha virt. eigenvalues -- 4.44341 4.69421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.141977 0.581331 -0.035023 -0.004916 -0.069387 0.027983 2 C 0.581331 4.987527 0.603013 -0.043613 -0.219172 -0.069222 3 C -0.035023 0.603013 5.137619 0.017278 -0.058276 -0.009919 4 C -0.004916 -0.043613 0.017278 5.110630 0.602958 -0.038782 5 C -0.069387 -0.219172 -0.058276 0.602958 5.006831 0.580530 6 C 0.027983 -0.069222 -0.009919 -0.038782 0.580530 5.194657 7 H 0.366612 -0.028116 0.003784 -0.000064 -0.000014 -0.001741 8 H -0.057070 0.396698 -0.053803 0.000982 -0.039383 -0.005186 9 H 0.004701 -0.055600 0.003387 -0.056766 0.413388 -0.066748 10 H -0.000491 -0.000161 0.000682 -0.008882 -0.034168 0.367433 11 H -0.003767 -0.001237 0.000029 0.003901 -0.027174 0.365064 12 H 0.369337 -0.032576 -0.008241 0.000507 0.000483 -0.003742 13 H 0.004016 -0.025231 0.366050 0.000646 -0.000297 0.000104 14 H -0.009517 -0.037999 0.369323 0.000913 0.001354 0.000680 15 H 0.000570 0.000078 0.001112 0.368221 -0.036502 -0.009968 16 H -0.000038 0.000373 -0.000155 0.364043 -0.025861 0.004507 7 8 9 10 11 12 1 C 0.366612 -0.057070 0.004701 -0.000491 -0.003767 0.369337 2 C -0.028116 0.396698 -0.055600 -0.000161 -0.001237 -0.032576 3 C 0.003784 -0.053803 0.003387 0.000682 0.000029 -0.008241 4 C -0.000064 0.000982 -0.056766 -0.008882 0.003901 0.000507 5 C -0.000014 -0.039383 0.413388 -0.034168 -0.027174 0.000483 6 C -0.001741 -0.005186 -0.066748 0.367433 0.365064 -0.003742 7 H 0.548662 -0.004991 0.000714 0.000500 -0.002513 -0.039390 8 H -0.004991 0.648914 -0.040230 -0.000213 0.001057 0.005302 9 H 0.000714 -0.040230 0.659463 0.005984 -0.006207 -0.000387 10 H 0.000500 -0.000213 0.005984 0.555341 -0.039209 -0.001628 11 H -0.002513 0.001057 -0.006207 -0.039209 0.554102 0.000696 12 H -0.039390 0.005302 -0.000387 -0.001628 0.000696 0.549884 13 H -0.000193 -0.005566 0.000537 0.000003 -0.000003 -0.000015 14 H 0.000021 0.005612 -0.000334 -0.000076 0.000005 0.005476 15 H 0.000005 -0.000227 0.006004 0.005537 -0.000027 -0.000069 16 H 0.000000 0.000375 -0.006612 -0.000042 -0.000194 0.000001 13 14 15 16 1 C 0.004016 -0.009517 0.000570 -0.000038 2 C -0.025231 -0.037999 0.000078 0.000373 3 C 0.366050 0.369323 0.001112 -0.000155 4 C 0.000646 0.000913 0.368221 0.364043 5 C -0.000297 0.001354 -0.036502 -0.025861 6 C 0.000104 0.000680 -0.009968 0.004507 7 H -0.000193 0.000021 0.000005 0.000000 8 H -0.005566 0.005612 -0.000227 0.000375 9 H 0.000537 -0.000334 0.006004 -0.006612 10 H 0.000003 -0.000076 0.005537 -0.000042 11 H -0.000003 0.000005 -0.000027 -0.000194 12 H -0.000015 0.005476 -0.000069 0.000001 13 H 0.565441 -0.048509 0.000174 -0.000629 14 H -0.048509 0.581520 -0.000633 0.000174 15 H 0.000174 -0.000633 0.579415 -0.049471 16 H -0.000629 0.000174 -0.049471 0.569869 Mulliken charges: 1 1 C -0.316319 2 C -0.056093 3 C -0.336861 4 C -0.317056 5 C -0.095309 6 C -0.335651 7 H 0.156725 8 H 0.147726 9 H 0.138707 10 H 0.149390 11 H 0.155475 12 H 0.154360 13 H 0.143471 14 H 0.131993 15 H 0.135781 16 H 0.143661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005234 2 C 0.091633 3 C -0.061398 4 C -0.037614 5 C 0.043398 6 C -0.030786 Electronic spatial extent (au): = 591.0432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4819 Y= -0.6068 Z= 0.4386 Tot= 0.8904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3760 YY= -38.7487 ZZ= -36.1791 XY= 2.4090 XZ= 0.1907 YZ= 0.2576 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2747 YY= -0.6475 ZZ= 1.9222 XY= 2.4090 XZ= 0.1907 YZ= 0.2576 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1928 YYY= -0.4614 ZZZ= 0.2682 XYY= -2.8335 XXY= -1.4149 XXZ= -1.8451 XZZ= -0.5627 YZZ= -0.9115 YYZ= 0.6843 XYZ= 3.6352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.0123 YYYY= -328.1951 ZZZZ= -95.6414 XXXY= 17.8981 XXXZ= 0.0499 YYYX= 5.2431 YYYZ= 0.6253 ZZZX= 1.0220 ZZZY= 1.1615 XXYY= -127.2768 XXZZ= -75.6467 YYZZ= -72.0871 XXYZ= -0.1108 YYXZ= -0.1832 ZZXY= -0.0933 N-N= 2.281776927025D+02 E-N=-9.982486765151D+02 KE= 2.322081229539D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011678072 -0.024096595 -0.005331963 2 6 0.112389506 -0.036943366 0.066728047 3 6 0.012073659 0.030052396 0.035937658 4 6 -0.033432260 0.045232740 -0.004264288 5 6 -0.075286019 0.005312561 -0.083775810 6 6 -0.015500988 -0.010603254 -0.014785470 7 1 -0.003940449 -0.004089447 -0.005587503 8 1 0.037793728 -0.005932946 0.025225152 9 1 -0.028949823 0.007055769 -0.031283881 10 1 0.004334088 -0.001086710 0.005141203 11 1 0.003790001 -0.006502760 0.003038359 12 1 -0.003430952 -0.002711532 0.003197504 13 1 -0.017226884 0.002860149 -0.008415056 14 1 -0.004342628 0.006434302 -0.006666771 15 1 0.013830692 0.000465157 0.005178407 16 1 0.009576402 -0.005446464 0.015664412 ------------------------------------------------------------------- Cartesian Forces: Max 0.112389506 RMS 0.030013749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083741421 RMS 0.025109505 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00737 0.01776 0.01804 0.01939 0.03163 Eigenvalues --- 0.03372 0.03909 0.04763 0.04897 0.04948 Eigenvalues --- 0.05167 0.05575 0.06125 0.06205 0.07141 Eigenvalues --- 0.07492 0.07698 0.07920 0.08206 0.08602 Eigenvalues --- 0.08844 0.10153 0.10339 0.12423 0.15819 Eigenvalues --- 0.15996 0.17723 0.21954 0.34433 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.37902 0.40509 Eigenvalues --- 0.41971 0.434131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D11 D15 D12 D29 1 0.22876 0.22758 0.22618 0.22500 0.22210 D26 D30 D13 D10 D27 1 0.21357 0.21179 0.20700 0.20582 0.20326 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05913 0.05913 0.00613 0.05575 2 R2 -0.46925 -0.46925 0.00591 0.01776 3 R3 0.00448 0.00448 -0.01587 0.01804 4 R4 0.00329 0.00329 -0.01347 0.01939 5 R5 -0.05938 -0.05938 -0.02461 0.03163 6 R6 0.00000 0.00000 0.04716 0.03372 7 R7 0.63094 0.63094 0.00002 0.03909 8 R8 -0.00448 -0.00448 0.04395 0.04763 9 R9 -0.00329 -0.00329 0.01238 0.04897 10 R10 -0.05915 -0.05915 0.02865 0.04948 11 R11 -0.00329 -0.00329 -0.01026 0.05167 12 R12 -0.00448 -0.00448 0.00048 0.00737 13 R13 0.06529 0.06529 0.00891 0.06125 14 R14 0.00000 0.00000 -0.00408 0.06205 15 R15 0.00329 0.00329 0.00504 0.07141 16 R16 0.00448 0.00448 0.00737 0.07492 17 A1 0.11115 0.11115 0.00154 0.07698 18 A2 -0.01417 -0.01417 0.00516 0.07920 19 A3 -0.01338 -0.01338 -0.00278 0.08206 20 A4 0.04056 0.04056 -0.00498 0.08602 21 A5 0.00107 0.00107 0.00123 0.08844 22 A6 -0.01892 -0.01892 -0.04841 0.10153 23 A7 0.00120 0.00120 -0.02860 0.10339 24 A8 -0.01091 -0.01091 -0.02816 0.12423 25 A9 0.00971 0.00971 0.00262 0.15819 26 A10 -0.12378 -0.12378 0.00122 0.15996 27 A11 0.03966 0.03966 0.00532 0.17723 28 A12 0.03730 0.03730 0.02984 0.21954 29 A13 -0.03977 -0.03977 -0.00148 0.34433 30 A14 0.00272 0.00272 -0.00150 0.34437 31 A15 0.03379 0.03379 -0.00403 0.34437 32 A16 -0.13012 -0.13012 -0.00029 0.34437 33 A17 0.01168 0.01168 0.00094 0.34440 34 A18 -0.05980 -0.05980 -0.00211 0.34441 35 A19 0.04863 0.04863 -0.00120 0.34441 36 A20 0.05293 0.05293 -0.00119 0.34441 37 A21 0.03540 0.03540 -0.01113 0.34598 38 A22 -0.00675 -0.00675 -0.00784 0.34598 39 A23 0.00774 0.00774 -0.01116 0.37902 40 A24 0.01053 0.01053 -0.00285 0.40509 41 A25 0.05907 0.05907 -0.03621 0.41971 42 A26 0.00921 0.00921 -0.02782 0.43413 43 A27 0.05919 0.05919 0.000001000.00000 44 A28 -0.01435 -0.01435 0.000001000.00000 45 A29 -0.03036 -0.03036 0.000001000.00000 46 A30 -0.02628 -0.02628 0.000001000.00000 47 D1 0.06345 0.06345 0.000001000.00000 48 D2 0.06353 0.06353 0.000001000.00000 49 D3 0.18051 0.18051 0.000001000.00000 50 D4 0.18059 0.18059 0.000001000.00000 51 D5 -0.00036 -0.00036 0.000001000.00000 52 D6 -0.00027 -0.00027 0.000001000.00000 53 D7 0.00123 0.00123 0.000001000.00000 54 D8 -0.01027 -0.01027 0.000001000.00000 55 D9 -0.01330 -0.01330 0.000001000.00000 56 D10 0.01052 0.01052 0.000001000.00000 57 D11 -0.00097 -0.00097 0.000001000.00000 58 D12 -0.00401 -0.00401 0.000001000.00000 59 D13 0.01371 0.01371 0.000001000.00000 60 D14 0.00222 0.00222 0.000001000.00000 61 D15 -0.00082 -0.00082 0.000001000.00000 62 D16 0.06179 0.06179 0.000001000.00000 63 D17 0.17694 0.17694 0.000001000.00000 64 D18 0.00370 0.00370 0.000001000.00000 65 D19 0.06155 0.06155 0.000001000.00000 66 D20 0.17671 0.17671 0.000001000.00000 67 D21 0.00346 0.00346 0.000001000.00000 68 D22 -0.00512 -0.00512 0.000001000.00000 69 D23 -0.01207 -0.01207 0.000001000.00000 70 D24 -0.00586 -0.00586 0.000001000.00000 71 D25 -0.00090 -0.00090 0.000001000.00000 72 D26 -0.00784 -0.00784 0.000001000.00000 73 D27 -0.00164 -0.00164 0.000001000.00000 74 D28 0.01338 0.01338 0.000001000.00000 75 D29 0.00643 0.00643 0.000001000.00000 76 D30 0.01263 0.01263 0.000001000.00000 77 D31 0.04181 0.04181 0.000001000.00000 78 D32 -0.04751 -0.04751 0.000001000.00000 79 D33 0.08874 0.08874 0.000001000.00000 80 D34 -0.00057 -0.00057 0.000001000.00000 81 D35 -0.09373 -0.09373 0.000001000.00000 82 D36 -0.18304 -0.18304 0.000001000.00000 83 D37 -0.12635 -0.12635 0.000001000.00000 84 D38 -0.08570 -0.08570 0.000001000.00000 85 D39 -0.22744 -0.22744 0.000001000.00000 86 D40 -0.03796 -0.03796 0.000001000.00000 87 D41 0.00269 0.00269 0.000001000.00000 88 D42 -0.13905 -0.13905 0.000001000.00000 RFO step: Lambda0=5.641477727D-02 Lambda=-8.25707258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.039 Iteration 1 RMS(Cart)= 0.03438247 RMS(Int)= 0.00158563 Iteration 2 RMS(Cart)= 0.00199128 RMS(Int)= 0.00031118 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00031118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68210 -0.04553 0.00000 -0.02299 -0.02289 2.65921 R2 4.23330 0.08054 0.00000 0.18012 0.18019 4.41350 R3 2.06600 -0.00582 0.00000 -0.00187 -0.00187 2.06413 R4 2.06592 -0.00485 0.00000 -0.00140 -0.00140 2.06452 R5 2.69070 -0.05842 0.00000 0.01898 0.01901 2.70971 R6 2.06333 -0.02225 0.00000 -0.00101 -0.00101 2.06232 R7 4.61062 0.08374 0.00000 -0.21372 -0.21379 4.39682 R8 2.06600 -0.00335 0.00000 0.00145 0.00145 2.06745 R9 2.06592 -0.00161 0.00000 0.00111 0.00111 2.06703 R10 2.68066 -0.05382 0.00000 0.01920 0.01918 2.69984 R11 2.06592 -0.00089 0.00000 0.00114 0.00114 2.06706 R12 2.06600 -0.00283 0.00000 0.00148 0.00148 2.06747 R13 2.66000 -0.02100 0.00000 -0.02414 -0.02426 2.63575 R14 2.06333 -0.01569 0.00000 -0.00071 -0.00071 2.06262 R15 2.06592 -0.00314 0.00000 -0.00132 -0.00132 2.06460 R16 2.06600 -0.00522 0.00000 -0.00184 -0.00184 2.06415 A1 1.40715 0.03566 0.00000 -0.03586 -0.03566 1.37149 A2 2.12481 -0.00001 0.00000 0.00486 0.00395 2.12876 A3 2.09775 -0.00829 0.00000 0.00424 0.00380 2.10155 A4 1.72503 0.00876 0.00000 -0.01370 -0.01368 1.71135 A5 1.85131 -0.03607 0.00000 -0.00368 -0.00368 1.84763 A6 2.02091 0.00533 0.00000 0.00705 0.00673 2.02765 A7 2.18156 0.03731 0.00000 0.00176 0.00206 2.18362 A8 2.05308 -0.02044 0.00000 0.00267 0.00252 2.05560 A9 2.04847 -0.01711 0.00000 -0.00446 -0.00462 2.04385 A10 1.41593 0.02837 0.00000 0.04778 0.04770 1.46362 A11 2.09860 -0.00340 0.00000 -0.01464 -0.01571 2.08289 A12 2.06311 -0.01003 0.00000 -0.01420 -0.01459 2.04853 A13 1.89769 0.00904 0.00000 0.01501 0.01535 1.91304 A14 2.04032 -0.03957 0.00000 -0.00488 -0.00469 2.03564 A15 1.90078 0.01313 0.00000 -0.01115 -0.01162 1.88916 A16 1.43710 0.02740 0.00000 0.05024 0.05005 1.48715 A17 2.02572 -0.04020 0.00000 -0.00828 -0.00808 2.01764 A18 1.96676 0.00812 0.00000 0.02197 0.02255 1.98931 A19 2.03876 -0.00379 0.00000 -0.01797 -0.01835 2.02041 A20 2.07889 -0.00886 0.00000 -0.01958 -0.02088 2.05802 A21 1.88698 0.01426 0.00000 -0.01165 -0.01226 1.87472 A22 2.22360 0.01605 0.00000 0.00280 0.00233 2.22593 A23 2.03268 -0.01382 0.00000 -0.00350 -0.00348 2.02920 A24 2.01622 -0.00451 0.00000 -0.00376 -0.00379 2.01243 A25 1.58653 0.02485 0.00000 -0.01779 -0.01791 1.56863 A26 1.91729 -0.03849 0.00000 -0.00711 -0.00698 1.91031 A27 1.70980 0.01513 0.00000 -0.02006 -0.01995 1.68985 A28 2.04646 0.00084 0.00000 0.00485 0.00446 2.05093 A29 2.10432 -0.00702 0.00000 0.01038 0.01002 2.11434 A30 1.99407 0.00441 0.00000 0.00974 0.00938 2.00345 D1 1.88068 -0.04985 0.00000 -0.02956 -0.02947 1.85122 D2 -1.24665 -0.02871 0.00000 -0.02665 -0.02659 -1.27323 D3 -2.75068 -0.01784 0.00000 -0.06809 -0.06807 -2.81876 D4 0.40517 0.00330 0.00000 -0.06518 -0.06520 0.33998 D5 0.07928 -0.02830 0.00000 -0.00512 -0.00508 0.07420 D6 -3.04805 -0.00717 0.00000 -0.00221 -0.00220 -3.05025 D7 0.00530 0.00384 0.00000 -0.00035 -0.00055 0.00475 D8 -2.08058 0.00096 0.00000 0.00350 0.00349 -2.07709 D9 2.11803 0.00256 0.00000 0.00505 0.00508 2.12311 D10 -2.10529 0.00179 0.00000 -0.00371 -0.00404 -2.10934 D11 2.09201 -0.00109 0.00000 0.00015 -0.00001 2.09200 D12 0.00743 0.00051 0.00000 0.00169 0.00158 0.00902 D13 2.08003 0.00477 0.00000 -0.00436 -0.00445 2.07558 D14 -0.00585 0.00188 0.00000 -0.00050 -0.00041 -0.00627 D15 -2.09043 0.00349 0.00000 0.00104 0.00118 -2.08925 D16 -1.89085 0.05391 0.00000 -0.01485 -0.01496 -1.90581 D17 2.53235 0.02755 0.00000 -0.05891 -0.05862 2.47373 D18 0.13100 0.02278 0.00000 0.00324 0.00299 0.13400 D19 1.23651 0.03280 0.00000 -0.01770 -0.01777 1.21874 D20 -0.62347 0.00644 0.00000 -0.06176 -0.06143 -0.68490 D21 -3.02482 0.00167 0.00000 0.00039 0.00019 -3.02463 D22 0.00021 -0.00452 0.00000 0.00172 0.00189 0.00211 D23 2.02759 0.00074 0.00000 0.00496 0.00477 2.03236 D24 -2.06650 -0.00651 0.00000 0.00116 0.00069 -2.06581 D25 2.07773 0.00053 0.00000 0.00079 0.00136 2.07909 D26 -2.17809 0.00579 0.00000 0.00403 0.00424 -2.17385 D27 0.01101 -0.00147 0.00000 0.00023 0.00016 0.01117 D28 -2.04547 -0.00377 0.00000 -0.00532 -0.00500 -2.05046 D29 -0.01809 0.00149 0.00000 -0.00208 -0.00212 -0.02022 D30 2.17101 -0.00577 0.00000 -0.00588 -0.00620 2.16480 D31 1.64949 -0.04931 0.00000 -0.02165 -0.02173 1.62776 D32 -1.32741 -0.03116 0.00000 0.01290 0.01287 -1.31454 D33 -0.36445 -0.01735 0.00000 -0.03560 -0.03534 -0.39979 D34 2.94184 0.00079 0.00000 -0.00105 -0.00074 2.94110 D35 -2.68330 -0.02572 0.00000 0.02947 0.02894 -2.65437 D36 0.62298 -0.00758 0.00000 0.06402 0.06353 0.68652 D37 -1.72875 0.05191 0.00000 0.05224 0.05212 -1.67664 D38 0.24285 0.02193 0.00000 0.03513 0.03501 0.27786 D39 2.81256 0.02011 0.00000 0.08515 0.08529 2.89785 D40 1.24947 0.03313 0.00000 0.01798 0.01782 1.26729 D41 -3.06211 0.00316 0.00000 0.00087 0.00071 -3.06140 D42 -0.49240 0.00133 0.00000 0.05089 0.05099 -0.44140 Item Value Threshold Converged? Maximum Force 0.083741 0.000450 NO RMS Force 0.025110 0.000300 NO Maximum Displacement 0.099647 0.001800 NO RMS Displacement 0.035417 0.001200 NO Predicted change in Energy=-5.874065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049077 2.422019 1.479284 2 6 0 0.369159 1.189986 1.480904 3 6 0 0.842546 -0.014088 0.862654 4 6 0 -0.876186 0.385282 -0.653919 5 6 0 -1.145712 1.542504 0.139404 6 6 0 -0.663055 2.836721 -0.054109 7 1 0 0.811334 3.214706 2.192180 8 1 0 -0.601851 1.145600 1.977070 9 1 0 -1.641216 1.367566 1.096080 10 1 0 -0.229352 3.073118 -1.028613 11 1 0 -1.103201 3.688033 0.469976 12 1 0 1.982369 2.537857 0.923319 13 1 0 0.676690 -0.973708 1.361213 14 1 0 1.860663 -0.007425 0.462847 15 1 0 -0.562450 0.577590 -1.684005 16 1 0 -1.634409 -0.402843 -0.684312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407195 0.000000 3 C 2.521410 1.433918 0.000000 4 C 3.522143 2.599212 2.326699 0.000000 5 C 2.717705 2.053954 2.626640 1.428695 0.000000 6 C 2.335523 2.476583 3.351776 2.532735 1.394777 7 H 1.092288 2.191101 3.491951 4.353578 3.292442 8 H 2.145366 1.091335 2.161731 2.752353 1.957124 9 H 2.914857 2.054564 2.851759 2.147708 1.091492 10 H 2.889266 3.194069 3.775804 2.789848 2.132313 11 H 2.693287 3.070840 4.200693 3.496117 2.171262 12 H 1.092497 2.174880 2.795586 3.910575 3.374928 13 H 3.418124 2.188714 1.094047 2.884274 3.338456 14 H 2.755723 2.166752 1.093824 2.981900 3.397820 15 H 4.000667 3.355528 2.968091 1.093842 2.143846 16 H 4.456690 3.352543 2.946105 1.094060 2.168342 6 7 8 9 10 6 C 0.000000 7 H 2.713394 0.000000 8 H 2.643732 2.514868 0.000000 9 H 2.106691 3.260116 1.380468 0.000000 10 H 1.092538 3.387710 3.590015 3.068646 0.000000 11 H 1.092303 2.618295 2.997774 2.462931 1.840516 12 H 2.836010 1.854577 3.118808 3.811796 2.998041 13 H 4.279885 4.272170 2.550571 3.305230 4.786333 14 H 3.837389 3.804445 3.112284 3.815067 4.010281 15 H 2.787536 4.885332 3.705085 3.084910 2.601568 16 H 3.440270 5.229008 3.247585 2.510815 3.764975 11 12 13 14 15 11 H 0.000000 12 H 3.324029 0.000000 13 H 5.068939 3.771954 0.000000 14 H 4.737187 2.589460 1.772725 0.000000 15 H 3.821898 4.137256 3.635292 3.289786 0.000000 16 H 4.283670 4.930849 3.138668 3.699710 1.763443 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 -1.759409 -0.227737 -0.173151 2 6 0 -0.778014 0.576313 0.435587 3 6 0 -0.130751 1.697075 -0.181717 4 6 0 1.723922 0.292452 -0.209115 5 6 0 0.859508 -0.663235 0.407829 6 6 0 0.094927 -1.646883 -0.219271 7 1 0 -2.426641 -0.866696 0.409624 8 1 0 -0.470810 0.322310 1.451520 9 1 0 0.636593 -0.501822 1.464054 10 1 0 0.339712 -1.892154 -1.255399 11 1 0 -0.352643 -2.463754 0.351280 12 1 0 -2.037474 -0.065744 -1.217176 13 1 0 0.090230 2.585366 0.417487 14 1 0 -0.511584 2.025395 -1.153120 15 1 0 2.098781 0.023797 -1.200979 16 1 0 2.572738 0.665392 0.371742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3427506 3.9107870 2.3860119 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1039243510 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.004446 0.001482 0.017445 Ang= -2.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.417817365 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0096 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 -0.003971525 -0.036368346 0.007075130 2 6 0.107262028 -0.015173596 0.066310559 3 6 0.003794012 0.022067996 0.018684925 4 6 -0.018970073 0.032410463 -0.001538892 5 6 -0.068902731 0.021752862 -0.072825840 6 6 -0.032248091 -0.018605245 -0.024906155 7 1 -0.004810627 -0.002437360 -0.006624388 8 1 0.034143180 -0.005658820 0.022627490 9 1 -0.026394824 0.005287444 -0.028103510 10 1 0.005856713 -0.000405258 0.005274861 11 1 0.005727206 -0.005949062 0.004548359 12 1 -0.003155295 -0.001997141 0.002576382 13 1 -0.016094930 0.003447105 -0.006470239 14 1 -0.004870716 0.006383720 -0.007240553 15 1 0.013755813 0.000330352 0.005351346 16 1 0.008879858 -0.005085114 0.015260526 ------------------------------------------------------------------- Cartesian Forces: Max 0.107262028 RMS 0.027677134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088068951 RMS 0.023200008 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 --- -0.06967 0.00731 0.01759 0.01798 0.01964 Eigenvalues --- 0.03165 0.03251 0.03907 0.04863 0.04970 Eigenvalues --- 0.05103 0.05189 0.05956 0.06087 0.07130 Eigenvalues --- 0.07520 0.07693 0.07871 0.08226 0.08474 Eigenvalues --- 0.08905 0.10167 0.10339 0.12488 0.15740 Eigenvalues --- 0.15987 0.17690 0.21764 0.34433 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34557 0.34598 0.37629 0.37870 Eigenvalues --- 0.40849 0.431591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D36 D4 1 0.64133 -0.47303 -0.22664 -0.17741 0.17346 D3 D17 D20 A16 D42 1 0.17289 0.16989 0.16914 -0.13101 -0.12987 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06009 0.06009 -0.01714 -0.06967 2 R2 -0.47303 -0.47303 0.00084 0.00731 3 R3 0.00452 0.00452 0.00883 0.01759 4 R4 0.00332 0.00332 -0.01257 0.01798 5 R5 -0.05986 -0.05986 -0.01152 0.01964 6 R6 -0.00015 -0.00015 -0.01582 0.03165 7 R7 0.64133 0.64133 0.04519 0.03251 8 R8 -0.00458 -0.00458 -0.00025 0.03907 9 R9 -0.00336 -0.00336 0.04978 0.04863 10 R10 -0.06053 -0.06053 0.00544 0.04970 11 R11 -0.00336 -0.00336 -0.00712 0.05103 12 R12 -0.00458 -0.00458 -0.00998 0.05189 13 R13 0.06582 0.06582 -0.01012 0.05956 14 R14 -0.00011 -0.00011 -0.00689 0.06087 15 R15 0.00333 0.00333 0.00340 0.07130 16 R16 0.00452 0.00452 0.01227 0.07520 17 A1 0.11148 0.11148 0.00172 0.07693 18 A2 -0.00889 -0.00889 0.00453 0.07871 19 A3 -0.01051 -0.01051 -0.00495 0.08226 20 A4 0.03328 0.03328 0.01029 0.08474 21 A5 -0.00768 -0.00768 -0.00163 0.08905 22 A6 -0.01404 -0.01404 -0.05041 0.10167 23 A7 0.00107 0.00107 -0.00112 0.10339 24 A8 -0.01083 -0.01083 -0.02996 0.12488 25 A9 0.00976 0.00976 0.00238 0.15740 26 A10 -0.12448 -0.12448 0.00231 0.15987 27 A11 0.04432 0.04432 0.00344 0.17690 28 A12 0.03794 0.03794 0.02315 0.21764 29 A13 -0.03427 -0.03427 -0.00061 0.34433 30 A14 0.00907 0.00907 -0.00413 0.34435 31 A15 0.02947 0.02947 -0.00003 0.34437 32 A16 -0.13101 -0.13101 -0.00263 0.34437 33 A17 0.01886 0.01886 -0.00145 0.34440 34 A18 -0.05340 -0.05340 -0.00127 0.34441 35 A19 0.04979 0.04979 -0.00007 0.34441 36 A20 0.05798 0.05798 -0.00129 0.34441 37 A21 0.02947 0.02947 -0.01138 0.34557 38 A22 -0.00383 -0.00383 0.00213 0.34598 39 A23 0.00615 0.00615 -0.00306 0.37629 40 A24 0.01299 0.01299 0.01033 0.37870 41 A25 0.06063 0.06063 -0.01555 0.40849 42 A26 0.00717 0.00717 -0.03820 0.43159 43 A27 0.05430 0.05430 0.000001000.00000 44 A28 -0.01199 -0.01199 0.000001000.00000 45 A29 -0.02782 -0.02782 0.000001000.00000 46 A30 -0.02262 -0.02262 0.000001000.00000 47 D1 0.06298 0.06298 0.000001000.00000 48 D2 0.06354 0.06354 0.000001000.00000 49 D3 0.17289 0.17289 0.000001000.00000 50 D4 0.17346 0.17346 0.000001000.00000 51 D5 0.00889 0.00889 0.000001000.00000 52 D6 0.00946 0.00946 0.000001000.00000 53 D7 0.00211 0.00211 0.000001000.00000 54 D8 -0.01083 -0.01083 0.000001000.00000 55 D9 -0.01374 -0.01374 0.000001000.00000 56 D10 0.01138 0.01138 0.000001000.00000 57 D11 -0.00157 -0.00157 0.000001000.00000 58 D12 -0.00447 -0.00447 0.000001000.00000 59 D13 0.01552 0.01552 0.000001000.00000 60 D14 0.00258 0.00258 0.000001000.00000 61 D15 -0.00032 -0.00032 0.000001000.00000 62 D16 0.06464 0.06464 0.000001000.00000 63 D17 0.16989 0.16989 0.000001000.00000 64 D18 0.01485 0.01485 0.000001000.00000 65 D19 0.06389 0.06389 0.000001000.00000 66 D20 0.16914 0.16914 0.000001000.00000 67 D21 0.01411 0.01411 0.000001000.00000 68 D22 -0.00664 -0.00664 0.000001000.00000 69 D23 -0.01287 -0.01287 0.000001000.00000 70 D24 -0.00253 -0.00253 0.000001000.00000 71 D25 -0.00532 -0.00532 0.000001000.00000 72 D26 -0.01154 -0.01154 0.000001000.00000 73 D27 -0.00121 -0.00121 0.000001000.00000 74 D28 0.01274 0.01274 0.000001000.00000 75 D29 0.00651 0.00651 0.000001000.00000 76 D30 0.01685 0.01685 0.000001000.00000 77 D31 0.04435 0.04435 0.000001000.00000 78 D32 -0.05387 -0.05387 0.000001000.00000 79 D33 0.08112 0.08112 0.000001000.00000 80 D34 -0.01710 -0.01710 0.000001000.00000 81 D35 -0.07920 -0.07920 0.000001000.00000 82 D36 -0.17741 -0.17741 0.000001000.00000 83 D37 -0.12834 -0.12834 0.000001000.00000 84 D38 -0.08862 -0.08862 0.000001000.00000 85 D39 -0.22664 -0.22664 0.000001000.00000 86 D40 -0.03157 -0.03157 0.000001000.00000 87 D41 0.00815 0.00815 0.000001000.00000 88 D42 -0.12987 -0.12987 0.000001000.00000 RFO step: Lambda0=3.986587344D-03 Lambda=-7.48566618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.06465603 RMS(Int)= 0.00398118 Iteration 2 RMS(Cart)= 0.00524834 RMS(Int)= 0.00038793 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00038789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65921 -0.05667 0.00000 -0.01931 -0.01915 2.64006 R2 4.41350 0.08807 0.00000 0.10576 0.10563 4.51913 R3 2.06413 -0.00504 0.00000 -0.00258 -0.00258 2.06154 R4 2.06452 -0.00422 0.00000 -0.00222 -0.00222 2.06230 R5 2.70971 -0.04149 0.00000 -0.03345 -0.03350 2.67621 R6 2.06232 -0.01986 0.00000 -0.01253 -0.01253 2.04979 R7 4.39682 0.06318 0.00000 0.23369 0.23382 4.63064 R8 2.06745 -0.00353 0.00000 -0.00277 -0.00277 2.06468 R9 2.06703 -0.00185 0.00000 -0.00156 -0.00156 2.06547 R10 2.69984 -0.03745 0.00000 -0.02971 -0.02968 2.67016 R11 2.06706 -0.00104 0.00000 -0.00108 -0.00108 2.06598 R12 2.06747 -0.00292 0.00000 -0.00241 -0.00241 2.06506 R13 2.63575 -0.03070 0.00000 -0.00351 -0.00366 2.63209 R14 2.06262 -0.01350 0.00000 -0.00862 -0.00862 2.05400 R15 2.06460 -0.00247 0.00000 -0.00116 -0.00116 2.06344 R16 2.06415 -0.00476 0.00000 -0.00235 -0.00235 2.06180 A1 1.37149 0.02803 0.00000 0.06326 0.06309 1.43458 A2 2.12876 0.00109 0.00000 -0.00345 -0.00480 2.12396 A3 2.10155 -0.00667 0.00000 -0.00697 -0.00639 2.09515 A4 1.71135 0.00953 0.00000 0.01630 0.01686 1.72821 A5 1.84763 -0.03296 0.00000 -0.04250 -0.04270 1.80493 A6 2.02765 0.00416 0.00000 0.00102 0.00089 2.02854 A7 2.18362 0.03202 0.00000 0.02708 0.02642 2.21004 A8 2.05560 -0.01908 0.00000 -0.01800 -0.01797 2.03763 A9 2.04385 -0.01322 0.00000 -0.00963 -0.00962 2.03423 A10 1.46362 0.03041 0.00000 0.03103 0.03075 1.49438 A11 2.08289 -0.00426 0.00000 -0.00027 -0.00016 2.08273 A12 2.04853 -0.01077 0.00000 -0.00636 -0.00609 2.04244 A13 1.91304 0.00676 0.00000 0.00284 0.00267 1.91571 A14 2.03564 -0.03748 0.00000 -0.05074 -0.05064 1.98500 A15 1.88916 0.01341 0.00000 0.01765 0.01736 1.90653 A16 1.48715 0.02739 0.00000 0.03130 0.03123 1.51838 A17 2.01764 -0.03769 0.00000 -0.05141 -0.05159 1.96605 A18 1.98931 0.00626 0.00000 -0.00354 -0.00372 1.98559 A19 2.02041 -0.00292 0.00000 -0.00017 0.00062 2.02103 A20 2.05802 -0.00979 0.00000 -0.00008 -0.00033 2.05768 A21 1.87472 0.01416 0.00000 0.01896 0.01846 1.89318 A22 2.22593 0.00966 0.00000 0.00085 0.00136 2.22729 A23 2.02920 -0.01003 0.00000 -0.00684 -0.00719 2.02201 A24 2.01243 -0.00233 0.00000 0.00261 0.00225 2.01468 A25 1.56863 0.02042 0.00000 0.05054 0.04997 1.61859 A26 1.91031 -0.03672 0.00000 -0.04945 -0.04930 1.86102 A27 1.68985 0.01386 0.00000 0.02187 0.02234 1.71219 A28 2.05093 0.00233 0.00000 -0.00403 -0.00316 2.04777 A29 2.11434 -0.00569 0.00000 -0.00935 -0.01052 2.10382 A30 2.00345 0.00373 0.00000 0.00068 0.00068 2.00413 D1 1.85122 -0.04807 0.00000 -0.08265 -0.08295 1.76827 D2 -1.27323 -0.02784 0.00000 -0.04311 -0.04339 -1.31663 D3 -2.81876 -0.01962 0.00000 -0.02364 -0.02386 -2.84262 D4 0.33998 0.00061 0.00000 0.01590 0.01569 0.35567 D5 0.07420 -0.02594 0.00000 -0.06908 -0.06915 0.00505 D6 -3.05025 -0.00571 0.00000 -0.02954 -0.02960 -3.07985 D7 0.00475 0.00366 0.00000 0.00094 0.00113 0.00588 D8 -2.07709 0.00009 0.00000 -0.00545 -0.00446 -2.08155 D9 2.12311 0.00172 0.00000 0.00006 0.00119 2.12430 D10 -2.10934 0.00277 0.00000 0.00418 0.00320 -2.10613 D11 2.09200 -0.00081 0.00000 -0.00221 -0.00238 2.08962 D12 0.00902 0.00083 0.00000 0.00330 0.00327 0.01228 D13 2.07558 0.00516 0.00000 0.01036 0.00954 2.08512 D14 -0.00627 0.00159 0.00000 0.00396 0.00396 -0.00231 D15 -2.08925 0.00322 0.00000 0.00947 0.00961 -2.07965 D16 -1.90581 0.04881 0.00000 0.10332 0.10325 -1.80256 D17 2.47373 0.02442 0.00000 0.08277 0.08285 2.55658 D18 0.13400 0.02073 0.00000 0.06115 0.06114 0.19514 D19 1.21874 0.02864 0.00000 0.06395 0.06369 1.28243 D20 -0.68490 0.00426 0.00000 0.04339 0.04329 -0.64161 D21 -3.02463 0.00057 0.00000 0.02177 0.02158 -3.00305 D22 0.00211 -0.00539 0.00000 -0.00238 -0.00287 -0.00076 D23 2.03236 -0.00055 0.00000 0.00548 0.00477 2.03713 D24 -2.06581 -0.00811 0.00000 -0.01619 -0.01650 -2.08231 D25 2.07909 0.00116 0.00000 0.00833 0.00824 2.08733 D26 -2.17385 0.00599 0.00000 0.01620 0.01588 -2.15797 D27 0.01117 -0.00156 0.00000 -0.00548 -0.00539 0.00579 D28 -2.05046 -0.00347 0.00000 -0.00388 -0.00373 -2.05419 D29 -0.02022 0.00137 0.00000 0.00398 0.00392 -0.01630 D30 2.16480 -0.00618 0.00000 -0.01769 -0.01735 2.14745 D31 1.62776 -0.04507 0.00000 -0.08005 -0.08010 1.54766 D32 -1.31454 -0.02749 0.00000 -0.05887 -0.05888 -1.37343 D33 -0.39979 -0.01605 0.00000 -0.03800 -0.03802 -0.43781 D34 2.94110 0.00152 0.00000 -0.01683 -0.01681 2.92429 D35 -2.65437 -0.02448 0.00000 -0.06706 -0.06716 -2.72152 D36 0.68652 -0.00691 0.00000 -0.04589 -0.04594 0.64058 D37 -1.67664 0.04961 0.00000 0.07474 0.07475 -1.60189 D38 0.27786 0.01944 0.00000 0.04555 0.04563 0.32349 D39 2.89785 0.02138 0.00000 0.01907 0.01942 2.91727 D40 1.26729 0.03140 0.00000 0.05282 0.05269 1.31998 D41 -3.06140 0.00124 0.00000 0.02363 0.02357 -3.03783 D42 -0.44140 0.00318 0.00000 -0.00285 -0.00264 -0.44405 Item Value Threshold Converged? Maximum Force 0.088069 0.000450 NO RMS Force 0.023200 0.000300 NO Maximum Displacement 0.262643 0.001800 NO RMS Displacement 0.067602 0.001200 NO Predicted change in Energy=-7.323865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067435 2.415123 1.492136 2 6 0 0.450827 1.163056 1.554572 3 6 0 0.881304 -0.023671 0.912726 4 6 0 -0.925496 0.408424 -0.685203 5 6 0 -1.222090 1.561620 0.075523 6 6 0 -0.688694 2.839487 -0.074649 7 1 0 0.844522 3.200510 2.215730 8 1 0 -0.478557 1.103770 2.110728 9 1 0 -1.780200 1.393612 0.992964 10 1 0 -0.208150 3.073397 -1.026838 11 1 0 -1.143037 3.692858 0.431060 12 1 0 1.973696 2.548887 0.899023 13 1 0 0.718587 -0.986491 1.402864 14 1 0 1.877760 -0.012006 0.463742 15 1 0 -0.557039 0.588744 -1.698596 16 1 0 -1.676462 -0.384405 -0.725808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397059 0.000000 3 C 2.513578 1.416192 0.000000 4 C 3.569232 2.735019 2.450430 0.000000 5 C 2.824390 2.268279 2.763751 1.412987 0.000000 6 C 2.391419 2.600632 3.411374 2.517721 1.392841 7 H 1.090923 2.177922 3.477717 4.398195 3.396665 8 H 2.119527 1.084702 2.134374 2.915561 2.214618 9 H 3.066216 2.312151 3.016411 2.125409 1.086928 10 H 2.899253 3.278312 3.813220 2.780895 2.128084 11 H 2.764900 3.194147 4.259406 3.475755 2.162136 12 H 1.091322 2.160879 2.794917 3.936580 3.444690 13 H 3.420620 2.171466 1.092582 3.001470 3.467121 14 H 2.757749 2.146350 1.092999 3.058608 3.498011 15 H 4.019371 3.453800 3.043499 1.093270 2.129853 16 H 4.503954 3.481398 3.058936 1.092784 2.153044 6 7 8 9 10 6 C 0.000000 7 H 2.779735 0.000000 8 H 2.798704 2.481508 0.000000 9 H 2.102793 3.413093 1.740023 0.000000 10 H 1.091925 3.411528 3.714414 3.061473 0.000000 11 H 1.091060 2.716219 3.156928 2.451172 1.839351 12 H 2.849702 1.852933 3.093563 3.928768 2.957110 13 H 4.336079 4.267035 2.510660 3.475176 4.821305 14 H 3.873959 3.802276 3.083788 3.954303 4.011554 15 H 2.778557 4.909954 3.844784 3.064055 2.597399 16 H 3.434119 5.278222 3.419880 2.475134 3.768681 11 12 13 14 15 11 H 0.000000 12 H 3.352861 0.000000 13 H 5.128971 3.785241 0.000000 14 H 4.780408 2.599394 1.781924 0.000000 15 H 3.809770 4.122427 3.705083 3.311322 0.000000 16 H 4.271646 4.956604 3.260370 3.766458 1.773821 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 -1.566928 -0.861052 -0.175241 2 6 0 -1.044286 0.282564 0.433660 3 6 0 -0.817045 1.538056 -0.180914 4 6 0 1.545036 0.886535 -0.207401 5 6 0 1.142584 -0.319197 0.409669 6 6 0 0.737751 -1.498248 -0.211583 7 1 0 -1.964661 -1.691190 0.410243 8 1 0 -0.735350 0.186504 1.468991 9 1 0 0.945693 -0.262616 1.477118 10 1 0 1.008848 -1.630564 -1.261011 11 1 0 0.650353 -2.423953 0.359244 12 1 0 -1.840753 -0.841005 -1.231462 13 1 0 -0.941776 2.451427 0.405541 14 1 0 -1.243144 1.688156 -1.176181 15 1 0 1.944348 0.792183 -1.220755 16 1 0 2.193768 1.559115 0.359133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3164896 3.6113736 2.2676590 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5436098344 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981687 0.002180 0.000667 -0.190488 Ang= 21.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.472221178 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0102 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 -0.007176107 -0.021505053 -0.004708351 2 6 0.064908802 -0.015936622 0.036610591 3 6 0.007746806 0.019751153 0.017118119 4 6 -0.017568977 0.028793765 -0.006335585 5 6 -0.034451249 0.008105521 -0.039890843 6 6 -0.016523179 -0.011002389 -0.016100945 7 1 -0.004606804 -0.002013462 -0.005672088 8 1 0.010175190 -0.002482748 0.011468552 9 1 -0.012056980 0.001580300 -0.008052343 10 1 0.005471632 0.000425347 0.004938220 11 1 0.004623226 -0.004621861 0.003782619 12 1 -0.001927728 -0.000880373 0.002349847 13 1 -0.015693109 0.002470168 -0.007172568 14 1 -0.004742455 0.004338573 -0.007765914 15 1 0.013141947 -0.001307166 0.005162626 16 1 0.008678986 -0.005715153 0.014268061 ------------------------------------------------------------------- Cartesian Forces: Max 0.064908802 RMS 0.016653854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038540027 RMS 0.011905857 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09612 0.00678 0.01764 0.01861 0.02080 Eigenvalues --- 0.03140 0.03667 0.04286 0.05209 0.05303 Eigenvalues --- 0.05416 0.06000 0.06198 0.07053 0.07219 Eigenvalues --- 0.07661 0.07711 0.08100 0.08509 0.08567 Eigenvalues --- 0.08713 0.10181 0.12102 0.15649 0.15970 Eigenvalues --- 0.17259 0.17885 0.30098 0.34433 0.34435 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.37267 0.38284 0.38653 Eigenvalues --- 0.41362 0.456011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D3 D4 1 0.62737 -0.53315 -0.18195 0.16627 0.15302 R5 A10 R10 A1 D20 1 -0.14274 -0.13631 -0.13584 0.13124 0.13005 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05755 0.12571 -0.00617 -0.09612 2 R2 -0.45322 -0.53315 0.00028 0.00678 3 R3 0.00413 0.00021 0.00270 0.01764 4 R4 0.00300 -0.00016 -0.00141 0.01861 5 R5 -0.06252 -0.14274 -0.00592 0.02080 6 R6 -0.00157 -0.01124 -0.01566 0.03140 7 R7 0.65656 0.62737 0.01678 0.03667 8 R8 -0.00480 -0.00183 0.00096 0.04286 9 R9 -0.00347 -0.00091 0.01304 0.05209 10 R10 -0.06288 -0.13584 -0.01448 0.05303 11 R11 -0.00341 -0.00171 -0.00200 0.05416 12 R12 -0.00476 -0.00262 0.00010 0.06000 13 R13 0.06327 0.11868 0.01428 0.06198 14 R14 -0.00108 -0.01141 0.00358 0.07053 15 R15 0.00313 -0.00088 0.00457 0.07219 16 R16 0.00416 0.00218 -0.00851 0.07661 17 A1 0.11790 0.13124 0.00250 0.07711 18 A2 -0.01536 -0.00704 0.01312 0.08100 19 A3 -0.01152 -0.02871 -0.00250 0.08509 20 A4 0.03894 0.01010 0.02005 0.08567 21 A5 -0.01050 -0.00798 -0.00185 0.08713 22 A6 -0.01534 -0.00308 -0.00008 0.10181 23 A7 0.00245 0.03422 -0.00484 0.12102 24 A8 -0.01183 -0.00887 0.00840 0.15649 25 A9 0.00915 -0.02471 0.00514 0.15970 26 A10 -0.11823 -0.13631 -0.05205 0.17259 27 A11 0.04635 0.02932 0.00370 0.17885 28 A12 0.03342 0.04874 0.03799 0.30098 29 A13 -0.03718 0.01292 -0.00277 0.34433 30 A14 0.00094 0.00315 -0.00650 0.34435 31 A15 0.03288 0.01047 0.00001 0.34437 32 A16 -0.12477 -0.11244 -0.00017 0.34437 33 A17 0.00958 0.00558 0.00031 0.34441 34 A18 -0.05643 0.00156 -0.00199 0.34441 35 A19 0.04712 0.03062 -0.00040 0.34441 36 A20 0.05843 0.03910 -0.00127 0.34441 37 A21 0.03280 0.01421 0.00086 0.34597 38 A22 -0.00224 0.05730 -0.01181 0.37267 39 A23 0.00557 -0.02981 -0.01940 0.38284 40 A24 0.01239 -0.01680 0.00747 0.38653 41 A25 0.06322 0.06970 0.01291 0.41362 42 A26 0.00243 0.02257 -0.07415 0.45601 43 A27 0.05995 0.04263 0.000001000.00000 44 A28 -0.01167 -0.03218 0.000001000.00000 45 A29 -0.03286 -0.02613 0.000001000.00000 46 A30 -0.02281 -0.01369 0.000001000.00000 47 D1 0.05140 0.07423 0.000001000.00000 48 D2 0.05619 0.06097 0.000001000.00000 49 D3 0.16995 0.16627 0.000001000.00000 50 D4 0.17473 0.15302 0.000001000.00000 51 D5 -0.00310 0.00885 0.000001000.00000 52 D6 0.00169 -0.00441 0.000001000.00000 53 D7 0.00265 0.00201 0.000001000.00000 54 D8 -0.00887 0.00546 0.000001000.00000 55 D9 -0.00992 -0.00491 0.000001000.00000 56 D10 0.00862 -0.00369 0.000001000.00000 57 D11 -0.00290 -0.00024 0.000001000.00000 58 D12 -0.00395 -0.01061 0.000001000.00000 59 D13 0.01425 -0.00152 0.000001000.00000 60 D14 0.00273 0.00193 0.000001000.00000 61 D15 0.00167 -0.00844 0.000001000.00000 62 D16 0.07394 0.05717 0.000001000.00000 63 D17 0.17849 0.11637 0.000001000.00000 64 D18 0.01781 -0.00369 0.000001000.00000 65 D19 0.06856 0.07085 0.000001000.00000 66 D20 0.17312 0.13005 0.000001000.00000 67 D21 0.01244 0.00999 0.000001000.00000 68 D22 -0.00822 0.01497 0.000001000.00000 69 D23 -0.01021 -0.00024 0.000001000.00000 70 D24 -0.00315 0.02479 0.000001000.00000 71 D25 -0.00672 -0.00259 0.000001000.00000 72 D26 -0.00871 -0.01781 0.000001000.00000 73 D27 -0.00165 0.00722 0.000001000.00000 74 D28 0.00876 0.02300 0.000001000.00000 75 D29 0.00677 0.00779 0.000001000.00000 76 D30 0.01383 0.03281 0.000001000.00000 77 D31 0.03305 0.00595 0.000001000.00000 78 D32 -0.05774 -0.05119 0.000001000.00000 79 D33 0.07800 0.05171 0.000001000.00000 80 D34 -0.01280 -0.00542 0.000001000.00000 81 D35 -0.09044 -0.04779 0.000001000.00000 82 D36 -0.18123 -0.10493 0.000001000.00000 83 D37 -0.11679 -0.09369 0.000001000.00000 84 D38 -0.08086 -0.03586 0.000001000.00000 85 D39 -0.22030 -0.18195 0.000001000.00000 86 D40 -0.02705 -0.03821 0.000001000.00000 87 D41 0.00888 0.01962 0.000001000.00000 88 D42 -0.13055 -0.12647 0.000001000.00000 RFO step: Lambda0=3.946920192D-04 Lambda=-4.79286628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.06474112 RMS(Int)= 0.00357630 Iteration 2 RMS(Cart)= 0.00365771 RMS(Int)= 0.00149863 Iteration 3 RMS(Cart)= 0.00001517 RMS(Int)= 0.00149858 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00149858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64006 -0.03058 0.00000 -0.03083 -0.03058 2.60948 R2 4.51913 0.03854 0.00000 0.04846 0.04865 4.56777 R3 2.06154 -0.00427 0.00000 -0.01077 -0.01077 2.05077 R4 2.06230 -0.00299 0.00000 -0.00645 -0.00645 2.05585 R5 2.67621 -0.03060 0.00000 -0.06881 -0.06835 2.60787 R6 2.04979 -0.00270 0.00000 0.01842 0.01842 2.06821 R7 4.63064 0.02776 0.00000 0.12134 0.12115 4.75179 R8 2.06468 -0.00306 0.00000 -0.00849 -0.00849 2.05619 R9 2.06547 -0.00109 0.00000 -0.00223 -0.00223 2.06324 R10 2.67016 -0.02400 0.00000 -0.04849 -0.04894 2.62121 R11 2.06598 -0.00057 0.00000 -0.00123 -0.00123 2.06475 R12 2.06506 -0.00235 0.00000 -0.00631 -0.00631 2.05875 R13 2.63209 -0.01599 0.00000 -0.01166 -0.01190 2.62019 R14 2.05400 -0.00085 0.00000 0.01679 0.01679 2.07079 R15 2.06344 -0.00181 0.00000 -0.00397 -0.00397 2.05947 R16 2.06180 -0.00379 0.00000 -0.00901 -0.00901 2.05279 A1 1.43458 0.01591 0.00000 0.08622 0.08942 1.52400 A2 2.12396 -0.00031 0.00000 -0.00768 -0.00782 2.11615 A3 2.09515 -0.00304 0.00000 -0.00519 -0.00496 2.09019 A4 1.72821 0.00236 0.00000 -0.02039 -0.02201 1.70619 A5 1.80493 -0.01652 0.00000 -0.04429 -0.04505 1.75987 A6 2.02854 0.00265 0.00000 0.00610 0.00543 2.03397 A7 2.21004 0.00603 0.00000 -0.03648 -0.03903 2.17101 A8 2.03763 -0.00436 0.00000 0.01547 0.01423 2.05186 A9 2.03423 -0.00227 0.00000 0.01599 0.01479 2.04902 A10 1.49438 0.01259 0.00000 0.03206 0.03575 1.53012 A11 2.08273 -0.00155 0.00000 0.00619 0.00558 2.08831 A12 2.04244 -0.00286 0.00000 0.01864 0.01790 2.06034 A13 1.91571 0.00015 0.00000 -0.05648 -0.05871 1.85701 A14 1.98500 -0.02092 0.00000 -0.08972 -0.09120 1.89379 A15 1.90653 0.00932 0.00000 0.05530 0.05094 1.95747 A16 1.51838 0.01422 0.00000 0.05275 0.05573 1.57411 A17 1.96605 -0.02188 0.00000 -0.09991 -0.10205 1.86399 A18 1.98559 -0.00241 0.00000 -0.07811 -0.08080 1.90479 A19 2.02103 0.00036 0.00000 0.02540 0.02627 2.04730 A20 2.05768 -0.00380 0.00000 0.01500 0.01511 2.07279 A21 1.89318 0.01053 0.00000 0.05952 0.05211 1.94528 A22 2.22729 -0.00447 0.00000 -0.06211 -0.06216 2.16512 A23 2.02201 -0.00044 0.00000 0.02182 0.02061 2.04262 A24 2.01468 0.00293 0.00000 0.02712 0.02590 2.04059 A25 1.61859 0.00734 0.00000 0.02955 0.03193 1.65053 A26 1.86102 -0.01906 0.00000 -0.06908 -0.06978 1.79124 A27 1.71219 0.00638 0.00000 -0.00775 -0.00885 1.70334 A28 2.04777 0.00370 0.00000 0.02127 0.02161 2.06938 A29 2.10382 -0.00330 0.00000 -0.00619 -0.00688 2.09694 A30 2.00413 0.00201 0.00000 0.00863 0.00765 2.01179 D1 1.76827 -0.02515 0.00000 -0.11878 -0.11742 1.65085 D2 -1.31663 -0.01180 0.00000 -0.00917 -0.00857 -1.32520 D3 -2.84262 -0.01269 0.00000 -0.08991 -0.08892 -2.93154 D4 0.35567 0.00066 0.00000 0.01970 0.01994 0.37560 D5 0.00505 -0.01509 0.00000 -0.11625 -0.11613 -0.11108 D6 -3.07985 -0.00174 0.00000 -0.00664 -0.00728 -3.08712 D7 0.00588 0.00249 0.00000 0.00436 0.00519 0.01107 D8 -2.08155 0.00009 0.00000 -0.01378 -0.01278 -2.09434 D9 2.12430 0.00147 0.00000 0.00273 0.00314 2.12744 D10 -2.10613 0.00131 0.00000 0.00197 0.00224 -2.10389 D11 2.08962 -0.00108 0.00000 -0.01616 -0.01573 2.07389 D12 0.01228 0.00030 0.00000 0.00034 0.00020 0.01248 D13 2.08512 0.00288 0.00000 0.01704 0.01683 2.10195 D14 -0.00231 0.00049 0.00000 -0.00109 -0.00115 -0.00346 D15 -2.07965 0.00187 0.00000 0.01541 0.01478 -2.06487 D16 -1.80256 0.02669 0.00000 0.14212 0.14132 -1.66124 D17 2.55658 0.01953 0.00000 0.18822 0.18783 2.74441 D18 0.19514 0.00919 0.00000 0.06013 0.05950 0.25464 D19 1.28243 0.01330 0.00000 0.03269 0.03262 1.31506 D20 -0.64161 0.00614 0.00000 0.07879 0.07912 -0.56249 D21 -3.00305 -0.00419 0.00000 -0.04930 -0.04920 -3.05226 D22 -0.00076 -0.00230 0.00000 0.00475 0.00453 0.00377 D23 2.03713 0.00104 0.00000 0.04064 0.03824 2.07536 D24 -2.08231 -0.00439 0.00000 -0.02238 -0.02046 -2.10276 D25 2.08733 0.00072 0.00000 0.01665 0.01563 2.10296 D26 -2.15797 0.00406 0.00000 0.05255 0.04934 -2.10863 D27 0.00579 -0.00138 0.00000 -0.01047 -0.00935 -0.00357 D28 -2.05419 -0.00188 0.00000 -0.01750 -0.01652 -2.07071 D29 -0.01630 0.00147 0.00000 0.01839 0.01719 0.00089 D30 2.14745 -0.00397 0.00000 -0.04463 -0.04150 2.10595 D31 1.54766 -0.02222 0.00000 -0.08193 -0.08116 1.46649 D32 -1.37343 -0.01148 0.00000 -0.01193 -0.01176 -1.38519 D33 -0.43781 -0.00491 0.00000 -0.00047 0.00043 -0.43738 D34 2.92429 0.00582 0.00000 0.06953 0.06982 2.99411 D35 -2.72152 -0.01773 0.00000 -0.13910 -0.13913 -2.86066 D36 0.64058 -0.00700 0.00000 -0.06910 -0.06974 0.57084 D37 -1.60189 0.02517 0.00000 0.08834 0.08775 -1.51414 D38 0.32349 0.00830 0.00000 0.03076 0.03080 0.35429 D39 2.91727 0.01375 0.00000 0.08040 0.07991 2.99718 D40 1.31998 0.01412 0.00000 0.01808 0.01787 1.33785 D41 -3.03783 -0.00275 0.00000 -0.03950 -0.03907 -3.07690 D42 -0.44405 0.00269 0.00000 0.01014 0.01004 -0.43401 Item Value Threshold Converged? Maximum Force 0.038540 0.000450 NO RMS Force 0.011906 0.000300 NO Maximum Displacement 0.250272 0.001800 NO RMS Displacement 0.065979 0.001200 NO Predicted change in Energy=-2.959435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058402 2.379040 1.478991 2 6 0 0.504606 1.124536 1.641318 3 6 0 0.907338 -0.000550 0.951062 4 6 0 -0.946527 0.463829 -0.683089 5 6 0 -1.310167 1.588941 0.042100 6 6 0 -0.713033 2.831989 -0.101999 7 1 0 0.843178 3.183693 2.174632 8 1 0 -0.406216 1.047053 2.243167 9 1 0 -1.906418 1.426939 0.947111 10 1 0 -0.164899 3.043567 -1.019878 11 1 0 -1.133030 3.700201 0.397843 12 1 0 1.934349 2.504857 0.846196 13 1 0 0.710373 -0.986520 1.367007 14 1 0 1.858464 0.038244 0.416340 15 1 0 -0.476641 0.625089 -1.656237 16 1 0 -1.625371 -0.387992 -0.704589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380877 0.000000 3 C 2.442126 1.380024 0.000000 4 C 3.516015 2.818721 2.514540 0.000000 5 C 2.880804 2.463041 2.875765 1.387087 0.000000 6 C 2.417162 2.727122 3.428967 2.449565 1.386543 7 H 1.085221 2.153876 3.411839 4.332121 3.424590 8 H 2.122089 1.094451 2.119535 3.032336 2.440382 9 H 3.159043 2.527134 3.155149 2.122857 1.095812 10 H 2.860491 3.348564 3.781659 2.716508 2.134332 11 H 2.777899 3.295774 4.262007 3.417206 2.148336 12 H 1.087907 2.140484 2.709763 3.847591 3.465885 13 H 3.385359 2.138724 1.088091 3.008608 3.531424 14 H 2.692332 2.124508 1.091821 3.042670 3.547526 15 H 3.906706 3.476515 3.017421 1.092618 2.123235 16 H 4.430251 3.511100 3.050558 1.089445 2.136624 6 7 8 9 10 6 C 0.000000 7 H 2.780024 0.000000 8 H 2.963096 2.476068 0.000000 9 H 2.121076 3.486154 2.018584 0.000000 10 H 1.089825 3.352723 3.832984 3.084707 0.000000 11 H 1.086292 2.707241 3.312503 2.463238 1.838037 12 H 2.831028 1.848301 3.091111 3.990437 2.859946 13 H 4.331867 4.249773 2.479887 3.584507 4.764968 14 H 3.832269 3.743828 3.079572 4.047780 3.897266 15 H 2.709603 4.792070 3.922800 3.076466 2.520153 16 H 3.400552 5.209662 3.497850 2.470035 3.742724 11 12 13 14 15 11 H 0.000000 12 H 3.322451 0.000000 13 H 5.128621 3.736185 0.000000 14 H 4.728562 2.504939 1.808873 0.000000 15 H 3.755849 3.950769 3.625781 3.176897 0.000000 16 H 4.262754 4.842016 3.178906 3.684462 1.803205 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 -1.362617 -1.104831 -0.179376 2 6 0 -1.182365 0.108095 0.455557 3 6 0 -1.139911 1.327096 -0.189967 4 6 0 1.365420 1.113094 -0.210741 5 6 0 1.270805 -0.111169 0.434426 6 6 0 1.045095 -1.315433 -0.214653 7 1 0 -1.580395 -2.007420 0.382417 8 1 0 -0.908134 0.089339 1.514928 9 1 0 1.102293 -0.091931 1.517033 10 1 0 1.262906 -1.381838 -1.280424 11 1 0 1.115359 -2.251431 0.332157 12 1 0 -1.585625 -1.129198 -1.243902 13 1 0 -1.365933 2.236891 0.362417 14 1 0 -1.492301 1.373909 -1.222296 15 1 0 1.672950 1.104642 -1.259153 16 1 0 1.800315 1.955927 0.325346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4249260 3.4191741 2.2380006 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7975190771 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995409 0.002205 0.000924 -0.095682 Ang= 10.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506457927 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0099 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 -0.008368518 0.000597934 -0.007347705 2 6 0.025948524 -0.007336599 0.024284926 3 6 0.008542321 -0.002886240 0.006097172 4 6 -0.013416162 0.007565237 -0.010750102 5 6 -0.015125969 0.004200100 -0.014883686 6 6 -0.005081573 0.000573834 -0.002304211 7 1 -0.002822932 0.001028055 -0.002317511 8 1 0.009743230 -0.001145309 0.005452881 9 1 -0.005385023 0.002528883 -0.008586423 10 1 0.003443816 -0.000264611 0.003370554 11 1 0.002587867 -0.000597488 0.002707648 12 1 0.000003640 0.000254070 0.001221592 13 1 -0.011078474 -0.000055627 -0.006661687 14 1 -0.004530477 0.002038881 -0.005325302 15 1 0.008484710 -0.001547911 0.005489236 16 1 0.007055021 -0.004953211 0.009552618 ------------------------------------------------------------------- Cartesian Forces: Max 0.025948524 RMS 0.008153394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016115067 RMS 0.005911358 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 --- -0.07458 0.00626 0.01746 0.01769 0.01999 Eigenvalues --- 0.02978 0.03646 0.04595 0.04920 0.05499 Eigenvalues --- 0.05891 0.05935 0.06468 0.07037 0.07252 Eigenvalues --- 0.07486 0.07659 0.07776 0.08064 0.08349 Eigenvalues --- 0.08673 0.09820 0.12487 0.15123 0.15740 Eigenvalues --- 0.15921 0.17753 0.28789 0.34424 0.34435 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34597 0.36401 0.37959 0.38659 Eigenvalues --- 0.41162 0.452751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D17 D36 1 0.65174 -0.44657 -0.21251 0.19487 -0.18999 D20 D4 D3 D42 A1 1 0.18144 0.17742 0.16575 -0.13230 0.12559 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05669 0.05669 0.00430 -0.07458 2 R2 -0.44657 -0.44657 -0.00018 0.00626 3 R3 0.00324 0.00324 0.00109 0.01746 4 R4 0.00248 0.00248 0.00873 0.01769 5 R5 -0.06514 -0.06514 -0.00568 0.01999 6 R6 0.00042 0.00042 -0.01232 0.02978 7 R7 0.65174 0.65174 0.00416 0.03646 8 R8 -0.00539 -0.00539 0.00113 0.04595 9 R9 -0.00357 -0.00357 -0.00901 0.04920 10 R10 -0.06699 -0.06699 -0.00054 0.05499 11 R11 -0.00345 -0.00345 0.00017 0.05891 12 R12 -0.00517 -0.00517 -0.00172 0.05935 13 R13 0.05976 0.05976 0.00281 0.06468 14 R14 0.00064 0.00064 0.00106 0.07037 15 R15 0.00279 0.00279 0.00174 0.07252 16 R16 0.00341 0.00341 0.00349 0.07486 17 A1 0.12559 0.12559 -0.00181 0.07659 18 A2 -0.02009 -0.02009 -0.00253 0.07776 19 A3 -0.01290 -0.01290 -0.00045 0.08064 20 A4 0.03644 0.03644 0.00026 0.08349 21 A5 -0.00910 -0.00910 -0.00065 0.08673 22 A6 -0.01538 -0.01538 -0.00019 0.09820 23 A7 -0.00287 -0.00287 -0.00275 0.12487 24 A8 -0.00967 -0.00967 0.00706 0.15123 25 A9 0.01080 0.01080 0.00379 0.15740 26 A10 -0.11326 -0.11326 0.00837 0.15921 27 A11 0.04199 0.04199 0.00027 0.17753 28 A12 0.02679 0.02679 0.01027 0.28789 29 A13 -0.04306 -0.04306 -0.00110 0.34424 30 A14 -0.00831 -0.00831 -0.00028 0.34435 31 A15 0.03328 0.03328 0.00000 0.34436 32 A16 -0.12277 -0.12277 0.00006 0.34437 33 A17 -0.00069 -0.00069 -0.00006 0.34440 34 A18 -0.06065 -0.06065 -0.00003 0.34441 35 A19 0.04254 0.04254 0.00000 0.34441 36 A20 0.05394 0.05394 -0.00006 0.34447 37 A21 0.03012 0.03012 -0.00022 0.34597 38 A22 -0.00598 -0.00598 -0.00798 0.36401 39 A23 0.01022 0.01022 0.00082 0.37959 40 A24 0.01506 0.01506 -0.00108 0.38659 41 A25 0.05906 0.05906 0.00244 0.41162 42 A26 0.00085 0.00085 -0.00667 0.45275 43 A27 0.06018 0.06018 0.000001000.00000 44 A28 -0.00609 -0.00609 0.000001000.00000 45 A29 -0.03289 -0.03289 0.000001000.00000 46 A30 -0.01951 -0.01951 0.000001000.00000 47 D1 0.04769 0.04769 0.000001000.00000 48 D2 0.05936 0.05936 0.000001000.00000 49 D3 0.16575 0.16575 0.000001000.00000 50 D4 0.17742 0.17742 0.000001000.00000 51 D5 -0.01300 -0.01300 0.000001000.00000 52 D6 -0.00133 -0.00133 0.000001000.00000 53 D7 0.00389 0.00389 0.000001000.00000 54 D8 -0.00809 -0.00809 0.000001000.00000 55 D9 -0.00722 -0.00722 0.000001000.00000 56 D10 0.00672 0.00672 0.000001000.00000 57 D11 -0.00526 -0.00526 0.000001000.00000 58 D12 -0.00438 -0.00438 0.000001000.00000 59 D13 0.01455 0.01455 0.000001000.00000 60 D14 0.00257 0.00257 0.000001000.00000 61 D15 0.00345 0.00345 0.000001000.00000 62 D16 0.08457 0.08457 0.000001000.00000 63 D17 0.19487 0.19487 0.000001000.00000 64 D18 0.01658 0.01658 0.000001000.00000 65 D19 0.07115 0.07115 0.000001000.00000 66 D20 0.18144 0.18144 0.000001000.00000 67 D21 0.00315 0.00315 0.000001000.00000 68 D22 -0.00866 -0.00866 0.000001000.00000 69 D23 -0.00623 -0.00623 0.000001000.00000 70 D24 -0.00435 -0.00435 0.000001000.00000 71 D25 -0.00585 -0.00585 0.000001000.00000 72 D26 -0.00343 -0.00343 0.000001000.00000 73 D27 -0.00155 -0.00155 0.000001000.00000 74 D28 0.00475 0.00475 0.000001000.00000 75 D29 0.00717 0.00717 0.000001000.00000 76 D30 0.00906 0.00906 0.000001000.00000 77 D31 0.02225 0.02225 0.000001000.00000 78 D32 -0.05878 -0.05878 0.000001000.00000 79 D33 0.08249 0.08249 0.000001000.00000 80 D34 0.00146 0.00146 0.000001000.00000 81 D35 -0.10896 -0.10896 0.000001000.00000 82 D36 -0.18999 -0.18999 0.000001000.00000 83 D37 -0.11249 -0.11249 0.000001000.00000 84 D38 -0.07794 -0.07794 0.000001000.00000 85 D39 -0.21251 -0.21251 0.000001000.00000 86 D40 -0.03228 -0.03228 0.000001000.00000 87 D41 0.00228 0.00228 0.000001000.00000 88 D42 -0.13230 -0.13230 0.000001000.00000 RFO step: Lambda0=2.465344797D-04 Lambda=-1.11310552D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07574810 RMS(Int)= 0.00404119 Iteration 2 RMS(Cart)= 0.00427931 RMS(Int)= 0.00187145 Iteration 3 RMS(Cart)= 0.00001697 RMS(Int)= 0.00187140 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00187140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60948 -0.00147 0.00000 0.00887 0.00933 2.61881 R2 4.56777 0.01303 0.00000 0.00982 0.01011 4.57789 R3 2.05077 -0.00016 0.00000 0.00040 0.00040 2.05117 R4 2.05585 -0.00068 0.00000 -0.00118 -0.00118 2.05466 R5 2.60787 -0.00006 0.00000 0.02547 0.02579 2.63366 R6 2.06821 -0.00503 0.00000 -0.00077 -0.00077 2.06744 R7 4.75179 0.01122 0.00000 -0.11997 -0.12027 4.63152 R8 2.05619 -0.00049 0.00000 -0.00112 -0.00112 2.05507 R9 2.06324 -0.00126 0.00000 -0.00405 -0.00405 2.05920 R10 2.62121 -0.00128 0.00000 0.01801 0.01766 2.63887 R11 2.06475 -0.00147 0.00000 -0.00510 -0.00510 2.05964 R12 2.05875 -0.00071 0.00000 -0.00184 -0.00184 2.05691 R13 2.62019 -0.00012 0.00000 -0.00251 -0.00293 2.61726 R14 2.07079 -0.00453 0.00000 -0.00353 -0.00353 2.06725 R15 2.05947 -0.00116 0.00000 -0.00365 -0.00365 2.05582 R16 2.05279 -0.00023 0.00000 0.00011 0.00011 2.05291 A1 1.52400 0.00936 0.00000 0.06371 0.06604 1.59003 A2 2.11615 -0.00007 0.00000 0.00314 0.00348 2.11963 A3 2.09019 -0.00119 0.00000 -0.00040 -0.00022 2.08997 A4 1.70619 0.00122 0.00000 -0.02236 -0.02365 1.68254 A5 1.75987 -0.00961 0.00000 -0.04250 -0.04351 1.71636 A6 2.03397 0.00086 0.00000 -0.00260 -0.00334 2.03063 A7 2.17101 0.00449 0.00000 -0.02366 -0.02558 2.14544 A8 2.05186 -0.00356 0.00000 0.00369 0.00361 2.05547 A9 2.04902 -0.00196 0.00000 0.01012 0.00990 2.05892 A10 1.53012 0.00636 0.00000 0.06382 0.06556 1.59569 A11 2.08831 0.00031 0.00000 0.01903 0.02006 2.10837 A12 2.06034 -0.00023 0.00000 0.01625 0.01682 2.07716 A13 1.85701 -0.00134 0.00000 -0.07263 -0.07501 1.78199 A14 1.89379 -0.01339 0.00000 -0.10024 -0.10159 1.79220 A15 1.95747 0.00477 0.00000 0.03201 0.02453 1.98199 A16 1.57411 0.00908 0.00000 0.07116 0.07210 1.64621 A17 1.86399 -0.01418 0.00000 -0.10804 -0.10985 1.75415 A18 1.90479 -0.00408 0.00000 -0.08759 -0.08965 1.81515 A19 2.04730 0.00046 0.00000 0.01864 0.02047 2.06777 A20 2.07279 -0.00032 0.00000 0.02780 0.02847 2.10126 A21 1.94528 0.00569 0.00000 0.03765 0.02795 1.97323 A22 2.16512 0.00094 0.00000 -0.02660 -0.02545 2.13967 A23 2.04262 -0.00123 0.00000 0.01457 0.01376 2.05639 A24 2.04059 -0.00094 0.00000 0.00496 0.00424 2.04483 A25 1.65053 0.00539 0.00000 0.02174 0.02272 1.67325 A26 1.79124 -0.01163 0.00000 -0.07377 -0.07422 1.71701 A27 1.70334 0.00294 0.00000 -0.01434 -0.01490 1.68844 A28 2.06938 0.00130 0.00000 0.01051 0.01049 2.07987 A29 2.09694 -0.00080 0.00000 0.01594 0.01519 2.11212 A30 2.01179 0.00094 0.00000 0.00500 0.00323 2.01502 D1 1.65085 -0.01471 0.00000 -0.12647 -0.12616 1.52469 D2 -1.32520 -0.00698 0.00000 -0.05599 -0.05620 -1.38139 D3 -2.93154 -0.00761 0.00000 -0.11394 -0.11318 -3.04472 D4 0.37560 0.00012 0.00000 -0.04346 -0.04322 0.33238 D5 -0.11108 -0.00891 0.00000 -0.11394 -0.11407 -0.22515 D6 -3.08712 -0.00118 0.00000 -0.04346 -0.04411 -3.13124 D7 0.01107 0.00062 0.00000 -0.00892 -0.00802 0.00305 D8 -2.09434 0.00023 0.00000 -0.01000 -0.00901 -2.10334 D9 2.12744 0.00142 0.00000 0.00934 0.00944 2.13688 D10 -2.10389 -0.00057 0.00000 -0.01980 -0.01918 -2.12307 D11 2.07389 -0.00096 0.00000 -0.02089 -0.02017 2.05372 D12 0.01248 0.00023 0.00000 -0.00154 -0.00173 0.01075 D13 2.10195 0.00068 0.00000 0.00065 0.00056 2.10251 D14 -0.00346 0.00029 0.00000 -0.00043 -0.00043 -0.00389 D15 -2.06487 0.00148 0.00000 0.01891 0.01801 -2.04685 D16 -1.66124 0.01612 0.00000 0.12829 0.12761 -1.53362 D17 2.74441 0.01391 0.00000 0.17256 0.17241 2.91681 D18 0.25464 0.00428 0.00000 0.05135 0.05074 0.30538 D19 1.31506 0.00827 0.00000 0.05736 0.05697 1.37203 D20 -0.56249 0.00606 0.00000 0.10163 0.10177 -0.46072 D21 -3.05226 -0.00357 0.00000 -0.01958 -0.01990 -3.07216 D22 0.00377 -0.00036 0.00000 0.00779 0.00683 0.01060 D23 2.07536 0.00086 0.00000 0.03387 0.02996 2.10532 D24 -2.10276 -0.00285 0.00000 -0.03268 -0.02995 -2.13271 D25 2.10296 0.00182 0.00000 0.03895 0.03608 2.13904 D26 -2.10863 0.00304 0.00000 0.06502 0.05921 -2.04942 D27 -0.00357 -0.00067 0.00000 -0.00152 -0.00071 -0.00427 D28 -2.07071 -0.00056 0.00000 -0.01861 -0.01644 -2.08714 D29 0.00089 0.00067 0.00000 0.00746 0.00670 0.00759 D30 2.10595 -0.00304 0.00000 -0.05908 -0.05322 2.05273 D31 1.46649 -0.01197 0.00000 -0.06839 -0.06849 1.39801 D32 -1.38519 -0.00677 0.00000 -0.04095 -0.04101 -1.42620 D33 -0.43738 -0.00086 0.00000 0.01244 0.01296 -0.42442 D34 2.99411 0.00434 0.00000 0.03988 0.04044 3.03455 D35 -2.86066 -0.01140 0.00000 -0.12172 -0.12209 -2.98275 D36 0.57084 -0.00620 0.00000 -0.09428 -0.09461 0.47623 D37 -1.51414 0.01382 0.00000 0.09555 0.09565 -1.41850 D38 0.35429 0.00379 0.00000 0.02509 0.02507 0.37936 D39 2.99718 0.00725 0.00000 0.09595 0.09588 3.09306 D40 1.33785 0.00859 0.00000 0.06961 0.06983 1.40768 D41 -3.07690 -0.00145 0.00000 -0.00085 -0.00074 -3.07764 D42 -0.43401 0.00201 0.00000 0.07001 0.07006 -0.36395 Item Value Threshold Converged? Maximum Force 0.016115 0.000450 NO RMS Force 0.005911 0.000300 NO Maximum Displacement 0.260277 0.001800 NO RMS Displacement 0.076480 0.001200 NO Predicted change in Energy=-1.839610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043976 2.377245 1.472450 2 6 0 0.539086 1.108310 1.707760 3 6 0 0.883262 0.000779 0.934947 4 6 0 -0.922261 0.471762 -0.654126 5 6 0 -1.360089 1.613885 0.019582 6 6 0 -0.732374 2.841872 -0.107827 7 1 0 0.830256 3.204776 2.141542 8 1 0 -0.318585 1.017704 2.380900 9 1 0 -2.018635 1.476815 0.882275 10 1 0 -0.118013 3.034843 -0.984657 11 1 0 -1.121190 3.723939 0.393112 12 1 0 1.889697 2.505435 0.801254 13 1 0 0.639335 -1.006222 1.265244 14 1 0 1.772956 0.049901 0.307705 15 1 0 -0.350192 0.597877 -1.573229 16 1 0 -1.522823 -0.436005 -0.646954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385815 0.000000 3 C 2.441788 1.393672 0.000000 4 C 3.466883 2.849426 2.450896 0.000000 5 C 2.910854 2.590833 2.910778 1.396431 0.000000 6 C 2.422514 2.813930 3.430665 2.439656 1.384995 7 H 1.085435 2.160583 3.424074 4.284442 3.439661 8 H 2.128429 1.094041 2.137604 3.142269 2.648770 9 H 3.246332 2.712777 3.256143 2.138387 1.093943 10 H 2.796431 3.375266 3.727328 2.706557 2.137842 11 H 2.768845 3.365462 4.263020 3.422417 2.156137 12 H 1.087281 2.144262 2.702607 3.763119 3.459332 13 H 3.413872 2.162664 1.087496 2.882186 3.523397 14 H 2.702697 2.145418 1.089679 2.892625 3.513549 15 H 3.792891 3.437477 2.858126 1.089917 2.142244 16 H 4.358292 3.490136 2.912462 1.088469 2.161666 6 7 8 9 10 6 C 0.000000 7 H 2.762820 0.000000 8 H 3.113289 2.482018 0.000000 9 H 2.120884 3.561992 2.312321 0.000000 10 H 1.087892 3.271271 3.928874 3.086301 0.000000 11 H 1.086352 2.671083 3.452418 2.468654 1.838332 12 H 2.795509 1.846041 3.095987 4.042238 2.738731 13 H 4.309842 4.305445 2.501714 3.657451 4.686773 14 H 3.774181 3.768936 3.099890 4.091745 3.762425 15 H 2.707209 4.689234 3.976480 3.096084 2.517763 16 H 3.414665 5.154414 3.568102 2.498650 3.759563 11 12 13 14 15 11 H 0.000000 12 H 3.273648 0.000000 13 H 5.121962 3.756385 0.000000 14 H 4.677813 2.507362 1.821366 0.000000 15 H 3.772692 3.780748 3.407232 2.888936 0.000000 16 H 4.306760 4.732300 2.942206 3.465492 1.817129 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 -1.282333 -1.174072 -0.189898 2 6 0 -1.260632 0.042637 0.473148 3 6 0 -1.187050 1.265857 -0.190659 4 6 0 1.262318 1.180459 -0.204577 5 6 0 1.328249 -0.053904 0.445053 6 6 0 1.138652 -1.256033 -0.216120 7 1 0 -1.429262 -2.107494 0.344239 8 1 0 -1.076779 0.032248 1.551581 9 1 0 1.233518 -0.063030 1.534849 10 1 0 1.284188 -1.297310 -1.293443 11 1 0 1.239803 -2.203689 0.305299 12 1 0 -1.452665 -1.200456 -1.263430 13 1 0 -1.379682 2.197657 0.335923 14 1 0 -1.431100 1.306787 -1.251869 15 1 0 1.456256 1.214509 -1.276560 16 1 0 1.560494 2.091110 0.311729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3864864 3.3924781 2.2290699 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9403674587 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 -0.002080 0.001500 -0.028859 Ang= -3.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524367227 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0104 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 -0.009482308 -0.003723564 -0.002317990 2 6 0.023331774 -0.004932893 0.007592401 3 6 -0.003612673 0.002914429 0.004345954 4 6 -0.006272818 0.004613904 -0.000307817 5 6 -0.004279869 0.000124876 -0.013939429 6 6 -0.003483117 -0.000103604 0.000772277 7 1 -0.001381273 -0.000002884 -0.000935896 8 1 0.006697791 -0.001265074 0.002436260 9 1 -0.003229467 0.000625242 -0.005885501 10 1 0.002608246 -0.000184875 0.002040149 11 1 0.000836122 -0.000900182 0.001211391 12 1 -0.000252605 0.000438786 0.000300684 13 1 -0.006446451 0.001461131 -0.002702867 14 1 -0.003115684 0.002097050 -0.002700830 15 1 0.004561322 -0.000018734 0.003785106 16 1 0.003521010 -0.001143609 0.006306107 ------------------------------------------------------------------- Cartesian Forces: Max 0.023331774 RMS 0.005279698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010440296 RMS 0.003980100 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 --- -0.08798 0.00607 0.01656 0.01715 0.01985 Eigenvalues --- 0.02778 0.03842 0.04798 0.05253 0.05507 Eigenvalues --- 0.05932 0.06247 0.06625 0.07128 0.07384 Eigenvalues --- 0.07544 0.07658 0.07815 0.07930 0.08658 Eigenvalues --- 0.09045 0.09470 0.13057 0.15022 0.15515 Eigenvalues --- 0.15879 0.18005 0.28893 0.34423 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34447 0.34598 0.36505 0.38777 0.38848 Eigenvalues --- 0.41214 0.453651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D17 D39 1 0.59802 -0.55543 0.17185 0.16961 -0.15549 A1 D36 D3 D4 R1 1 0.14586 -0.14514 0.14043 0.13949 0.13542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05861 0.13542 0.00127 -0.08798 2 R2 -0.44531 -0.55543 -0.00016 0.00607 3 R3 0.00314 0.00101 -0.01702 0.01656 4 R4 0.00227 -0.00023 0.00403 0.01715 5 R5 -0.06284 -0.12916 0.00494 0.01985 6 R6 0.00040 -0.01219 -0.01380 0.02778 7 R7 0.64639 0.59802 0.00243 0.03842 8 R8 -0.00565 -0.00163 0.00094 0.04798 9 R9 -0.00402 -0.00203 -0.01241 0.05253 10 R10 -0.06741 -0.12933 0.00112 0.05507 11 R11 -0.00398 -0.00332 -0.00083 0.05932 12 R12 -0.00547 -0.00270 -0.00236 0.06247 13 R13 0.05804 0.11901 0.00097 0.06625 14 R14 0.00038 -0.01342 0.00109 0.07128 15 R15 0.00239 -0.00205 0.00051 0.07384 16 R16 0.00331 0.00290 0.00246 0.07544 17 A1 0.13483 0.14586 -0.00263 0.07658 18 A2 -0.02121 -0.00682 -0.00044 0.07815 19 A3 -0.01258 -0.03022 -0.00005 0.07930 20 A4 0.03204 0.00376 0.00167 0.08658 21 A5 -0.01537 -0.01542 0.00024 0.09045 22 A6 -0.01453 -0.00599 -0.00005 0.09470 23 A7 -0.00729 0.02859 -0.00454 0.13057 24 A8 -0.00886 -0.00887 0.00650 0.15022 25 A9 0.01197 -0.01897 0.00410 0.15515 26 A10 -0.10289 -0.12016 0.00996 0.15879 27 A11 0.03959 0.02897 0.00129 0.18005 28 A12 0.01980 0.03876 0.01141 0.28893 29 A13 -0.05004 -0.00489 -0.00157 0.34423 30 A14 -0.01850 -0.02311 -0.00009 0.34436 31 A15 0.02810 0.00892 0.00001 0.34437 32 A16 -0.11451 -0.09958 0.00009 0.34437 33 A17 -0.01175 -0.02427 0.00014 0.34441 34 A18 -0.06591 -0.01485 -0.00001 0.34441 35 A19 0.03688 0.02406 0.00045 0.34442 36 A20 0.04989 0.04045 -0.00035 0.34447 37 A21 0.02154 0.01365 0.00003 0.34598 38 A22 -0.00738 0.05270 -0.00811 0.36505 39 A23 0.01191 -0.02137 -0.00448 0.38777 40 A24 0.01603 -0.01637 0.00241 0.38848 41 A25 0.05859 0.06359 0.00499 0.41214 42 A26 -0.00689 0.00766 -0.01596 0.45365 43 A27 0.05897 0.04301 0.000001000.00000 44 A28 -0.00011 -0.02342 0.000001000.00000 45 A29 -0.03105 -0.01731 0.000001000.00000 46 A30 -0.01517 -0.00696 0.000001000.00000 47 D1 0.03468 0.04622 0.000001000.00000 48 D2 0.05383 0.04528 0.000001000.00000 49 D3 0.15379 0.14043 0.000001000.00000 50 D4 0.17294 0.13949 0.000001000.00000 51 D5 -0.02474 -0.01742 0.000001000.00000 52 D6 -0.00559 -0.01836 0.000001000.00000 53 D7 0.00463 0.00029 0.000001000.00000 54 D8 -0.00744 0.00809 0.000001000.00000 55 D9 -0.00366 0.00398 0.000001000.00000 56 D10 0.00369 -0.01417 0.000001000.00000 57 D11 -0.00838 -0.00637 0.000001000.00000 58 D12 -0.00460 -0.01048 0.000001000.00000 59 D13 0.01460 -0.00569 0.000001000.00000 60 D14 0.00253 0.00211 0.000001000.00000 61 D15 0.00630 -0.00200 0.000001000.00000 62 D16 0.09977 0.09426 0.000001000.00000 63 D17 0.21560 0.16961 0.000001000.00000 64 D18 0.02201 0.00448 0.000001000.00000 65 D19 0.07793 0.09650 0.000001000.00000 66 D20 0.19376 0.17185 0.000001000.00000 67 D21 0.00017 0.00672 0.000001000.00000 68 D22 -0.00969 0.01563 0.000001000.00000 69 D23 -0.00331 0.01015 0.000001000.00000 70 D24 -0.00654 0.01084 0.000001000.00000 71 D25 -0.00444 0.01261 0.000001000.00000 72 D26 0.00194 0.00712 0.000001000.00000 73 D27 -0.00129 0.00781 0.000001000.00000 74 D28 0.00100 0.01215 0.000001000.00000 75 D29 0.00739 0.00667 0.000001000.00000 76 D30 0.00416 0.00735 0.000001000.00000 77 D31 0.01296 -0.02352 0.000001000.00000 78 D32 -0.06503 -0.07446 0.000001000.00000 79 D33 0.08491 0.05706 0.000001000.00000 80 D34 0.00691 0.00612 0.000001000.00000 81 D35 -0.12564 -0.09420 0.000001000.00000 82 D36 -0.20363 -0.14514 0.000001000.00000 83 D37 -0.10150 -0.06796 0.000001000.00000 84 D38 -0.07462 -0.02656 0.000001000.00000 85 D39 -0.20172 -0.15549 0.000001000.00000 86 D40 -0.02466 -0.01829 0.000001000.00000 87 D41 0.00223 0.02310 0.000001000.00000 88 D42 -0.12488 -0.10583 0.000001000.00000 RFO step: Lambda0=1.821398494D-05 Lambda=-1.84024070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.07722986 RMS(Int)= 0.00359070 Iteration 2 RMS(Cart)= 0.00426949 RMS(Int)= 0.00145762 Iteration 3 RMS(Cart)= 0.00001320 RMS(Int)= 0.00145759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61881 -0.00563 0.00000 -0.00598 -0.00549 2.61332 R2 4.57789 0.00696 0.00000 -0.05090 -0.05084 4.52705 R3 2.05117 -0.00031 0.00000 -0.00064 -0.00064 2.05053 R4 2.05466 -0.00033 0.00000 -0.00088 -0.00088 2.05379 R5 2.63366 -0.00789 0.00000 -0.01175 -0.01149 2.62217 R6 2.06744 -0.00365 0.00000 -0.00512 -0.00512 2.06232 R7 4.63152 0.00175 0.00000 -0.15563 -0.15570 4.47582 R8 2.05507 -0.00073 0.00000 -0.00328 -0.00328 2.05179 R9 2.05920 -0.00089 0.00000 -0.00468 -0.00468 2.05452 R10 2.63887 -0.00671 0.00000 -0.01190 -0.01218 2.62669 R11 2.05964 -0.00080 0.00000 -0.00470 -0.00470 2.05495 R12 2.05691 -0.00095 0.00000 -0.00442 -0.00442 2.05249 R13 2.61726 -0.00152 0.00000 -0.00350 -0.00397 2.61329 R14 2.06725 -0.00278 0.00000 -0.00485 -0.00485 2.06240 R15 2.05582 -0.00020 0.00000 -0.00131 -0.00131 2.05450 R16 2.05291 -0.00047 0.00000 -0.00143 -0.00143 2.05148 A1 1.59003 0.00612 0.00000 0.07439 0.07522 1.66525 A2 2.11963 -0.00051 0.00000 -0.00216 -0.00276 2.11687 A3 2.08997 -0.00030 0.00000 -0.00118 -0.00042 2.08955 A4 1.68254 0.00173 0.00000 0.00074 0.00014 1.68268 A5 1.71636 -0.00717 0.00000 -0.05963 -0.06003 1.65633 A6 2.03063 0.00050 0.00000 -0.00233 -0.00277 2.02786 A7 2.14544 0.00368 0.00000 -0.01310 -0.01533 2.13010 A8 2.05547 -0.00210 0.00000 0.00278 0.00269 2.05816 A9 2.05892 -0.00252 0.00000 -0.00455 -0.00468 2.05424 A10 1.59569 0.00567 0.00000 0.07560 0.07642 1.67210 A11 2.10837 -0.00056 0.00000 0.00365 0.00489 2.11326 A12 2.07716 -0.00046 0.00000 0.00698 0.00814 2.08530 A13 1.78199 -0.00071 0.00000 -0.05873 -0.05997 1.72202 A14 1.79220 -0.00921 0.00000 -0.10608 -0.10668 1.68553 A15 1.98199 0.00291 0.00000 0.03164 0.02586 2.00785 A16 1.64621 0.00542 0.00000 0.06606 0.06606 1.71227 A17 1.75415 -0.00909 0.00000 -0.10657 -0.10738 1.64677 A18 1.81515 -0.00164 0.00000 -0.07254 -0.07287 1.74227 A19 2.06777 0.00044 0.00000 0.01122 0.01282 2.08059 A20 2.10126 -0.00079 0.00000 0.01247 0.01249 2.11375 A21 1.97323 0.00300 0.00000 0.03564 0.02841 2.00164 A22 2.13967 0.00204 0.00000 -0.00935 -0.00815 2.13152 A23 2.05639 -0.00236 0.00000 -0.00395 -0.00467 2.05172 A24 2.04483 -0.00052 0.00000 0.00619 0.00537 2.05020 A25 1.67325 0.00289 0.00000 0.02795 0.02725 1.70050 A26 1.71701 -0.00769 0.00000 -0.08188 -0.08170 1.63532 A27 1.68844 0.00280 0.00000 0.00966 0.00981 1.69825 A28 2.07987 0.00100 0.00000 0.00889 0.00941 2.08928 A29 2.11212 -0.00081 0.00000 0.00502 0.00422 2.11634 A30 2.01502 0.00053 0.00000 0.00326 0.00261 2.01762 D1 1.52469 -0.01042 0.00000 -0.13576 -0.13569 1.38900 D2 -1.38139 -0.00539 0.00000 -0.06150 -0.06152 -1.44292 D3 -3.04472 -0.00463 0.00000 -0.08895 -0.08873 -3.13344 D4 0.33238 0.00039 0.00000 -0.01469 -0.01455 0.31783 D5 -0.22515 -0.00565 0.00000 -0.11000 -0.11015 -0.33530 D6 -3.13124 -0.00062 0.00000 -0.03574 -0.03598 3.11597 D7 0.00305 0.00023 0.00000 -0.00763 -0.00631 -0.00325 D8 -2.10334 0.00012 0.00000 -0.00635 -0.00500 -2.10834 D9 2.13688 0.00055 0.00000 0.00513 0.00619 2.14307 D10 -2.12307 -0.00030 0.00000 -0.01623 -0.01618 -2.13925 D11 2.05372 -0.00041 0.00000 -0.01495 -0.01487 2.03885 D12 0.01075 0.00002 0.00000 -0.00347 -0.00368 0.00707 D13 2.10251 0.00027 0.00000 -0.00180 -0.00214 2.10037 D14 -0.00389 0.00016 0.00000 -0.00052 -0.00083 -0.00472 D15 -2.04685 0.00058 0.00000 0.01096 0.01036 -2.03650 D16 -1.53362 0.01044 0.00000 0.13540 0.13488 -1.39874 D17 2.91681 0.00785 0.00000 0.15679 0.15644 3.07326 D18 0.30538 0.00299 0.00000 0.05788 0.05748 0.36286 D19 1.37203 0.00546 0.00000 0.06193 0.06181 1.43383 D20 -0.46072 0.00287 0.00000 0.08332 0.08337 -0.37736 D21 -3.07216 -0.00199 0.00000 -0.01558 -0.01559 -3.08775 D22 0.01060 -0.00035 0.00000 0.00602 0.00477 0.01537 D23 2.10532 -0.00026 0.00000 0.01395 0.01044 2.11576 D24 -2.13271 -0.00097 0.00000 -0.01184 -0.01025 -2.14296 D25 2.13904 0.00047 0.00000 0.02051 0.01802 2.15706 D26 -2.04942 0.00056 0.00000 0.02844 0.02369 -2.02573 D27 -0.00427 -0.00015 0.00000 0.00265 0.00300 -0.00127 D28 -2.08714 0.00004 0.00000 -0.00506 -0.00304 -2.09018 D29 0.00759 0.00013 0.00000 0.00287 0.00263 0.01022 D30 2.05273 -0.00058 0.00000 -0.02292 -0.01806 2.03468 D31 1.39801 -0.00817 0.00000 -0.07726 -0.07778 1.32023 D32 -1.42620 -0.00494 0.00000 -0.05252 -0.05289 -1.47910 D33 -0.42442 -0.00087 0.00000 0.00546 0.00560 -0.41882 D34 3.03455 0.00236 0.00000 0.03019 0.03049 3.06504 D35 -2.98275 -0.00684 0.00000 -0.11760 -0.11805 -3.10080 D36 0.47623 -0.00361 0.00000 -0.09286 -0.09317 0.38306 D37 -1.41850 0.00936 0.00000 0.09826 0.09858 -1.31992 D38 0.37936 0.00232 0.00000 0.02130 0.02136 0.40072 D39 3.09306 0.00438 0.00000 0.06791 0.06824 -3.12189 D40 1.40768 0.00583 0.00000 0.07197 0.07200 1.47968 D41 -3.07764 -0.00121 0.00000 -0.00499 -0.00522 -3.08286 D42 -0.36395 0.00085 0.00000 0.04162 0.04166 -0.32229 Item Value Threshold Converged? Maximum Force 0.010440 0.000450 NO RMS Force 0.003980 0.000300 NO Maximum Displacement 0.229677 0.001800 NO RMS Displacement 0.077466 0.001200 NO Predicted change in Energy=-1.106031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018343 2.370738 1.456663 2 6 0 0.586853 1.090581 1.752386 3 6 0 0.846906 0.014366 0.915999 4 6 0 -0.894880 0.478646 -0.620371 5 6 0 -1.387863 1.629163 -0.015936 6 6 0 -0.734661 2.844748 -0.105788 7 1 0 0.814493 3.202220 2.123383 8 1 0 -0.205998 0.976968 2.493660 9 1 0 -2.111085 1.504819 0.791894 10 1 0 -0.047776 3.027774 -0.928397 11 1 0 -1.122959 3.730661 0.387063 12 1 0 1.822831 2.516249 0.740564 13 1 0 0.555841 -0.994209 1.193359 14 1 0 1.663570 0.077487 0.201095 15 1 0 -0.228652 0.571855 -1.474747 16 1 0 -1.440556 -0.459151 -0.570851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382909 0.000000 3 C 2.423674 1.387591 0.000000 4 C 3.399192 2.863560 2.368504 0.000000 5 C 2.916900 2.704910 2.910372 1.389986 0.000000 6 C 2.395612 2.876858 3.399480 2.426707 1.382894 7 H 1.085095 2.156033 3.408994 4.227055 3.449864 8 H 2.125316 1.091333 2.127022 3.228014 2.849602 9 H 3.314370 2.893615 3.314599 2.127599 1.091375 10 H 2.693848 3.367799 3.644568 2.703796 2.141152 11 H 2.752927 3.428934 4.239221 3.412117 2.156126 12 H 1.086818 2.141017 2.691212 3.659225 3.415812 13 H 3.406774 2.158662 1.085759 2.750184 3.481732 14 H 2.692911 2.142938 1.087204 2.716874 3.430167 15 H 3.658434 3.368756 2.680166 1.087431 2.142381 16 H 4.262073 3.451013 2.769011 1.086130 2.161426 6 7 8 9 10 6 C 0.000000 7 H 2.738040 0.000000 8 H 3.244258 2.475934 0.000000 9 H 2.120327 3.634974 2.608446 0.000000 10 H 1.087196 3.176051 3.992657 3.088047 0.000000 11 H 1.085596 2.654765 3.586278 2.468735 1.838615 12 H 2.713851 1.843771 3.091743 4.062182 2.558566 13 H 4.253325 4.306026 2.481274 3.676793 4.587216 14 H 3.674701 3.765644 3.091958 4.078522 3.592861 15 H 2.701136 4.577500 3.989095 3.090572 2.522449 16 H 3.410326 5.074424 3.602471 2.482713 3.771779 11 12 13 14 15 11 H 0.000000 12 H 3.205845 0.000000 13 H 5.078669 3.759468 0.000000 14 H 4.598371 2.502788 1.833081 0.000000 15 H 3.774146 3.591219 3.191673 2.575530 0.000000 16 H 4.309640 4.606789 2.717411 3.243375 1.829949 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 -1.201071 -1.216975 -0.189368 2 6 0 -1.332288 -0.006947 0.467178 3 6 0 -1.200307 1.206697 -0.192412 4 6 0 1.168152 1.220489 -0.197035 5 6 0 1.372480 0.002692 0.441153 6 6 0 1.194455 -1.206056 -0.206634 7 1 0 -1.314139 -2.158982 0.337197 8 1 0 -1.250228 -0.004428 1.555418 9 1 0 1.358117 -0.004093 1.532413 10 1 0 1.256942 -1.250462 -1.291124 11 1 0 1.340475 -2.149243 0.310663 12 1 0 -1.301535 -1.256932 -1.270794 13 1 0 -1.368345 2.146684 0.324367 14 1 0 -1.327106 1.245726 -1.271490 15 1 0 1.248275 1.271948 -1.280288 16 1 0 1.349020 2.160385 0.316347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4233316 3.4155375 2.2462101 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6680457149 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.000900 0.002382 -0.022086 Ang= 2.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535424894 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0102 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 -0.006838160 0.001008599 -0.000139138 2 6 0.012404931 -0.000050918 0.002579999 3 6 -0.007223498 -0.002028121 -0.002550522 4 6 0.002008606 -0.002915996 0.002270582 5 6 -0.001472394 0.001491544 -0.007124368 6 6 0.000477098 0.001157830 0.003041709 7 1 0.000116290 0.000089709 0.000118440 8 1 0.004218880 -0.000770926 0.002792899 9 1 -0.003179488 0.000828231 -0.003651770 10 1 0.000821574 -0.000044154 0.000809375 11 1 -0.000302602 -0.000216050 0.000151841 12 1 -0.000148950 0.000606803 0.000034649 13 1 -0.001681168 0.000328050 -0.000247672 14 1 -0.000731726 0.000535458 -0.000952460 15 1 0.001182607 0.000031384 0.000823799 16 1 0.000348001 -0.000051444 0.002042639 ------------------------------------------------------------------- Cartesian Forces: Max 0.012404931 RMS 0.002951489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006622133 RMS 0.002185819 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08777 0.00588 0.01542 0.01643 0.02004 Eigenvalues --- 0.02828 0.03943 0.04996 0.05352 0.05458 Eigenvalues --- 0.05886 0.06206 0.06542 0.07100 0.07221 Eigenvalues --- 0.07813 0.07935 0.07964 0.07989 0.08835 Eigenvalues --- 0.08957 0.09468 0.13662 0.14926 0.15243 Eigenvalues --- 0.15704 0.18350 0.28856 0.34425 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34447 0.34598 0.36491 0.38837 0.38870 Eigenvalues --- 0.41256 0.454241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D17 D39 1 0.60759 -0.55372 0.16754 0.16218 -0.15613 D3 D36 D4 A1 R1 1 0.14374 -0.14148 0.13993 0.13953 0.13528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05924 0.13528 -0.00143 -0.08777 2 R2 -0.45107 -0.55372 -0.00002 0.00588 3 R3 0.00307 0.00099 -0.01182 0.01542 4 R4 0.00218 -0.00020 -0.00168 0.01643 5 R5 -0.06360 -0.12928 0.00225 0.02004 6 R6 -0.00010 -0.01211 -0.00713 0.02828 7 R7 0.63239 0.60759 -0.00054 0.03943 8 R8 -0.00598 -0.00157 0.00039 0.04996 9 R9 -0.00449 -0.00193 -0.00451 0.05352 10 R10 -0.06898 -0.12942 0.00313 0.05458 11 R11 -0.00445 -0.00320 -0.00007 0.05886 12 R12 -0.00591 -0.00259 -0.00048 0.06206 13 R13 0.05635 0.11822 -0.00018 0.06542 14 R14 -0.00009 -0.01334 0.00018 0.07100 15 R15 0.00225 -0.00197 -0.00001 0.07221 16 R16 0.00317 0.00291 0.00036 0.07813 17 A1 0.14459 0.13953 -0.00016 0.07935 18 A2 -0.02632 -0.00900 0.00009 0.07964 19 A3 -0.01178 -0.02982 -0.00011 0.07989 20 A4 0.03146 0.00466 -0.00119 0.08835 21 A5 -0.02254 -0.01227 -0.00029 0.08957 22 A6 -0.01440 -0.00651 -0.00105 0.09468 23 A7 -0.01120 0.02766 -0.00383 0.13662 24 A8 -0.00753 -0.00816 0.00265 0.14926 25 A9 0.01128 -0.01756 0.00049 0.15243 26 A10 -0.09385 -0.12400 0.00471 0.15704 27 A11 0.03883 0.02619 0.00129 0.18350 28 A12 0.01310 0.03112 0.00973 0.28856 29 A13 -0.05742 -0.00274 0.00012 0.34425 30 A14 -0.02774 -0.01650 0.00000 0.34436 31 A15 0.02287 0.00356 0.00003 0.34437 32 A16 -0.10746 -0.10259 0.00011 0.34437 33 A17 -0.02189 -0.01927 -0.00001 0.34441 34 A18 -0.07123 -0.01020 0.00001 0.34441 35 A19 0.03100 0.01734 -0.00017 0.34442 36 A20 0.04481 0.03499 -0.00006 0.34447 37 A21 0.01365 0.00694 0.00012 0.34598 38 A22 -0.00579 0.05177 -0.00586 0.36491 39 A23 0.01098 -0.02007 0.00052 0.38837 40 A24 0.01633 -0.01583 0.00153 0.38870 41 A25 0.05934 0.05746 0.00198 0.41256 42 A26 -0.01480 0.01228 -0.00221 0.45424 43 A27 0.06073 0.04385 0.000001000.00000 44 A28 0.00471 -0.02060 0.000001000.00000 45 A29 -0.03211 -0.01696 0.000001000.00000 46 A30 -0.01179 -0.00462 0.000001000.00000 47 D1 0.02126 0.05122 0.000001000.00000 48 D2 0.04685 0.04742 0.000001000.00000 49 D3 0.14518 0.14374 0.000001000.00000 50 D4 0.17077 0.13993 0.000001000.00000 51 D5 -0.03593 -0.01163 0.000001000.00000 52 D6 -0.01035 -0.01543 0.000001000.00000 53 D7 0.00613 0.00226 0.000001000.00000 54 D8 -0.00490 0.01219 0.000001000.00000 55 D9 0.00143 0.00879 0.000001000.00000 56 D10 -0.00065 -0.01634 0.000001000.00000 57 D11 -0.01168 -0.00640 0.000001000.00000 58 D12 -0.00534 -0.00981 0.000001000.00000 59 D13 0.01301 -0.00834 0.000001000.00000 60 D14 0.00198 0.00160 0.000001000.00000 61 D15 0.00832 -0.00181 0.000001000.00000 62 D16 0.11137 0.08547 0.000001000.00000 63 D17 0.23074 0.16218 0.000001000.00000 64 D18 0.02587 -0.00102 0.000001000.00000 65 D19 0.08268 0.09083 0.000001000.00000 66 D20 0.20206 0.16754 0.000001000.00000 67 D21 -0.00281 0.00434 0.000001000.00000 68 D22 -0.01138 0.01382 0.000001000.00000 69 D23 -0.00265 0.00994 0.000001000.00000 70 D24 -0.00568 0.01093 0.000001000.00000 71 D25 -0.00687 0.00978 0.000001000.00000 72 D26 0.00186 0.00590 0.000001000.00000 73 D27 -0.00117 0.00688 0.000001000.00000 74 D28 -0.00140 0.00912 0.000001000.00000 75 D29 0.00733 0.00524 0.000001000.00000 76 D30 0.00430 0.00622 0.000001000.00000 77 D31 0.00465 -0.02258 0.000001000.00000 78 D32 -0.07027 -0.07162 0.000001000.00000 79 D33 0.08639 0.05648 0.000001000.00000 80 D34 0.01147 0.00745 0.000001000.00000 81 D35 -0.13931 -0.09245 0.000001000.00000 82 D36 -0.21423 -0.14148 0.000001000.00000 83 D37 -0.09120 -0.07052 0.000001000.00000 84 D38 -0.07210 -0.02634 0.000001000.00000 85 D39 -0.19414 -0.15613 0.000001000.00000 86 D40 -0.01734 -0.02233 0.000001000.00000 87 D41 0.00176 0.02185 0.000001000.00000 88 D42 -0.12027 -0.10794 0.000001000.00000 RFO step: Lambda0=2.318118698D-05 Lambda=-8.70255960D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.07544910 RMS(Int)= 0.00312873 Iteration 2 RMS(Cart)= 0.00415984 RMS(Int)= 0.00095606 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00095604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 -0.00019 0.00000 0.01039 0.01070 2.62402 R2 4.52705 0.00254 0.00000 -0.12265 -0.12258 4.40447 R3 2.05053 0.00012 0.00000 0.00066 0.00066 2.05119 R4 2.05379 -0.00005 0.00000 -0.00021 -0.00021 2.05358 R5 2.62217 0.00147 0.00000 0.00854 0.00866 2.63083 R6 2.06232 -0.00109 0.00000 0.00047 0.00047 2.06279 R7 4.47582 -0.00133 0.00000 -0.16989 -0.16996 4.30586 R8 2.05179 0.00008 0.00000 -0.00077 -0.00077 2.05101 R9 2.05452 0.00011 0.00000 -0.00115 -0.00115 2.05337 R10 2.62669 0.00103 0.00000 0.00193 0.00178 2.62847 R11 2.05495 0.00008 0.00000 -0.00154 -0.00154 2.05341 R12 2.05249 -0.00004 0.00000 -0.00177 -0.00177 2.05072 R13 2.61329 0.00120 0.00000 0.00767 0.00738 2.62067 R14 2.06240 -0.00069 0.00000 0.00030 0.00030 2.06270 R15 2.05450 -0.00010 0.00000 -0.00109 -0.00109 2.05341 R16 2.05148 0.00000 0.00000 -0.00011 -0.00011 2.05137 A1 1.66525 0.00262 0.00000 0.07339 0.07252 1.73778 A2 2.11687 -0.00039 0.00000 -0.00088 -0.00263 2.11424 A3 2.08955 0.00018 0.00000 -0.00277 -0.00193 2.08762 A4 1.68268 0.00249 0.00000 0.02568 0.02541 1.70809 A5 1.65633 -0.00454 0.00000 -0.06557 -0.06523 1.59110 A6 2.02786 -0.00003 0.00000 -0.00869 -0.00854 2.01932 A7 2.13010 0.00351 0.00000 0.00079 -0.00149 2.12861 A8 2.05816 -0.00214 0.00000 -0.00464 -0.00386 2.05430 A9 2.05424 -0.00186 0.00000 -0.00668 -0.00596 2.04828 A10 1.67210 0.00349 0.00000 0.07390 0.07300 1.74510 A11 2.11326 -0.00045 0.00000 0.00146 0.00220 2.11546 A12 2.08530 -0.00023 0.00000 0.00415 0.00544 2.09073 A13 1.72202 0.00100 0.00000 -0.02779 -0.02798 1.69404 A14 1.68553 -0.00510 0.00000 -0.09349 -0.09326 1.59226 A15 2.00785 0.00083 0.00000 0.01186 0.00905 2.01690 A16 1.71227 0.00253 0.00000 0.05241 0.05112 1.76338 A17 1.64677 -0.00439 0.00000 -0.08265 -0.08269 1.56408 A18 1.74227 0.00086 0.00000 -0.03797 -0.03718 1.70509 A19 2.08059 0.00042 0.00000 0.01017 0.01160 2.09219 A20 2.11375 -0.00097 0.00000 0.00189 0.00165 2.11540 A21 2.00164 0.00090 0.00000 0.01586 0.01274 2.01437 A22 2.13152 0.00280 0.00000 0.00659 0.00774 2.13926 A23 2.05172 -0.00167 0.00000 -0.00434 -0.00492 2.04680 A24 2.05020 -0.00143 0.00000 -0.00165 -0.00231 2.04789 A25 1.70050 0.00199 0.00000 0.03476 0.03308 1.73358 A26 1.63532 -0.00424 0.00000 -0.07186 -0.07136 1.56395 A27 1.69825 0.00213 0.00000 0.02896 0.02954 1.72779 A28 2.08928 0.00034 0.00000 0.00366 0.00466 2.09394 A29 2.11634 -0.00063 0.00000 -0.00089 -0.00209 2.11425 A30 2.01762 0.00028 0.00000 -0.00095 -0.00062 2.01701 D1 1.38900 -0.00662 0.00000 -0.13640 -0.13662 1.25238 D2 -1.44292 -0.00445 0.00000 -0.09618 -0.09630 -1.53922 D3 -3.13344 -0.00208 0.00000 -0.05929 -0.05943 3.09032 D4 0.31783 0.00009 0.00000 -0.01907 -0.01911 0.29872 D5 -0.33530 -0.00291 0.00000 -0.10290 -0.10288 -0.43818 D6 3.11597 -0.00074 0.00000 -0.06268 -0.06256 3.05341 D7 -0.00325 0.00010 0.00000 -0.00276 -0.00120 -0.00445 D8 -2.10834 0.00025 0.00000 0.00186 0.00350 -2.10485 D9 2.14307 0.00042 0.00000 0.01148 0.01350 2.15656 D10 -2.13925 -0.00046 0.00000 -0.02074 -0.02154 -2.16079 D11 2.03885 -0.00031 0.00000 -0.01612 -0.01684 2.02201 D12 0.00707 -0.00014 0.00000 -0.00650 -0.00684 0.00023 D13 2.10037 -0.00004 0.00000 -0.00469 -0.00509 2.09528 D14 -0.00472 0.00011 0.00000 -0.00008 -0.00039 -0.00511 D15 -2.03650 0.00028 0.00000 0.00954 0.00961 -2.02689 D16 -1.39874 0.00619 0.00000 0.13712 0.13719 -1.26155 D17 3.07326 0.00286 0.00000 0.12224 0.12220 -3.08773 D18 0.36286 0.00226 0.00000 0.07278 0.07264 0.43550 D19 1.43383 0.00397 0.00000 0.09733 0.09735 1.53119 D20 -0.37736 0.00064 0.00000 0.08246 0.08236 -0.29499 D21 -3.08775 0.00004 0.00000 0.03299 0.03281 -3.05495 D22 0.01537 -0.00049 0.00000 -0.00073 -0.00219 0.01317 D23 2.11576 -0.00055 0.00000 0.00136 -0.00105 2.11471 D24 -2.14296 -0.00049 0.00000 -0.00773 -0.00781 -2.15078 D25 2.15706 0.00012 0.00000 0.01291 0.01159 2.16865 D26 -2.02573 0.00007 0.00000 0.01500 0.01273 -2.01300 D27 -0.00127 0.00013 0.00000 0.00591 0.00597 0.00470 D28 -2.09018 0.00002 0.00000 -0.00191 -0.00073 -2.09091 D29 0.01022 -0.00004 0.00000 0.00018 0.00041 0.01063 D30 2.03468 0.00002 0.00000 -0.00891 -0.00635 2.02832 D31 1.32023 -0.00499 0.00000 -0.07958 -0.08041 1.23982 D32 -1.47910 -0.00369 0.00000 -0.08115 -0.08151 -1.56061 D33 -0.41882 -0.00145 0.00000 -0.01627 -0.01646 -0.43529 D34 3.06504 -0.00014 0.00000 -0.01785 -0.01757 3.04747 D35 -3.10080 -0.00256 0.00000 -0.08977 -0.09047 3.09191 D36 0.38306 -0.00125 0.00000 -0.09135 -0.09158 0.29148 D37 -1.31992 0.00528 0.00000 0.08976 0.09023 -1.22969 D38 0.40072 0.00157 0.00000 0.02710 0.02721 0.42793 D39 -3.12189 0.00159 0.00000 0.03246 0.03309 -3.08880 D40 1.47968 0.00393 0.00000 0.09084 0.09086 1.57054 D41 -3.08286 0.00022 0.00000 0.02817 0.02784 -3.05502 D42 -0.32229 0.00024 0.00000 0.03353 0.03372 -0.28857 Item Value Threshold Converged? Maximum Force 0.006622 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.259480 0.001800 NO RMS Displacement 0.075228 0.001200 NO Predicted change in Energy=-5.357502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980417 2.380686 1.437966 2 6 0 0.634461 1.079140 1.776222 3 6 0 0.804021 0.017884 0.891271 4 6 0 -0.864452 0.470631 -0.593003 5 6 0 -1.392858 1.637860 -0.051673 6 6 0 -0.718621 2.849206 -0.087199 7 1 0 0.798965 3.205060 2.120368 8 1 0 -0.068687 0.938546 2.599248 9 1 0 -2.192975 1.530928 0.683051 10 1 0 0.029816 3.031660 -0.853550 11 1 0 -1.131117 3.735282 0.385145 12 1 0 1.739258 2.554819 0.679830 13 1 0 0.483829 -0.986450 1.149675 14 1 0 1.552269 0.083959 0.106127 15 1 0 -0.129015 0.528612 -1.390818 16 1 0 -1.390905 -0.474907 -0.512684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388569 0.000000 3 C 2.431630 1.392176 0.000000 4 C 3.343156 2.868842 2.278564 0.000000 5 C 2.898836 2.786286 2.887861 1.390926 0.000000 6 C 2.330745 2.904532 3.360391 2.436129 1.386801 7 H 1.085444 2.159869 3.415962 4.196003 3.460920 8 H 2.128136 1.091584 2.127539 3.323049 3.044643 9 H 3.370816 3.064886 3.363724 2.125445 1.091532 10 H 2.564850 3.330710 3.567441 2.725155 2.147018 11 H 2.720650 3.479576 4.221370 3.418454 2.158355 12 H 1.086707 2.144827 2.712088 3.569770 3.344557 13 H 3.415745 2.163773 1.085349 2.641567 3.442702 14 H 2.715837 2.149878 1.086597 2.545356 3.333659 15 H 3.558516 3.303955 2.517802 1.086617 2.149660 16 H 4.193163 3.428740 2.651722 1.085193 2.162479 6 7 8 9 10 6 C 0.000000 7 H 2.702415 0.000000 8 H 3.360064 2.473708 0.000000 9 H 2.122466 3.717566 2.921528 0.000000 10 H 1.086619 3.076661 4.038891 3.090976 0.000000 11 H 1.085537 2.649028 3.721927 2.464846 1.837719 12 H 2.591557 1.839052 3.092761 4.063351 2.345383 13 H 4.205711 4.313967 2.472275 3.704080 4.512676 14 H 3.583421 3.790239 3.094103 4.056280 3.453662 15 H 2.726209 4.511424 4.011522 3.092814 2.564982 16 H 3.418001 5.026992 3.664728 2.469104 3.798769 11 12 13 14 15 11 H 0.000000 12 H 3.117592 0.000000 13 H 5.048496 3.786482 0.000000 14 H 4.539887 2.543473 1.837480 0.000000 15 H 3.800130 3.447252 3.020777 2.294618 0.000000 16 H 4.312688 4.516553 2.557292 3.059007 1.835901 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 -1.127586 -1.247398 -0.184898 2 6 0 -1.388132 -0.037526 0.444744 3 6 0 -1.180163 1.183657 -0.190563 4 6 0 1.097498 1.247734 -0.187715 5 6 0 1.397094 0.037800 0.429517 6 6 0 1.202340 -1.186133 -0.192798 7 1 0 -1.249623 -2.190339 0.338704 8 1 0 -1.438811 -0.033496 1.535143 9 1 0 1.481768 0.038929 1.517759 10 1 0 1.192856 -1.248167 -1.277603 11 1 0 1.398400 -2.118167 0.328032 12 1 0 -1.151843 -1.304268 -1.269845 13 1 0 -1.340709 2.122656 0.329519 14 1 0 -1.203688 1.238670 -1.275512 15 1 0 1.089667 1.314734 -1.272237 16 1 0 1.215670 2.190640 0.336317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4187709 3.4883570 2.2633903 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3299084657 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000624 0.003228 -0.012214 Ang= 1.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540593276 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0102 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 -0.004407919 -0.001871338 0.000969621 2 6 0.006820757 0.001632657 -0.001063068 3 6 -0.008111526 0.001447567 -0.002990182 4 6 0.005651739 -0.002410931 0.005510240 5 6 -0.001350197 0.002672641 -0.005113473 6 6 0.001702524 -0.002474298 0.003373251 7 1 0.000905022 -0.000379598 0.000846942 8 1 0.002793870 -0.000223560 0.001170979 9 1 -0.001471561 0.000634396 -0.002455677 10 1 -0.001095369 0.000255393 -0.000723850 11 1 -0.000804575 -0.000051959 -0.000475836 12 1 0.000200933 0.000208129 0.000503984 13 1 0.001961541 -0.000275751 0.001826256 14 1 0.001245485 -0.000443385 0.001476264 15 1 -0.002144202 0.000580765 -0.001538427 16 1 -0.001896522 0.000699271 -0.001317025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111526 RMS 0.002587918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003146772 RMS 0.001274271 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 --- -0.08750 0.00581 0.01498 0.01566 0.02007 Eigenvalues --- 0.02759 0.03959 0.05051 0.05281 0.05797 Eigenvalues --- 0.05980 0.06155 0.06283 0.06835 0.06994 Eigenvalues --- 0.08013 0.08080 0.08183 0.08249 0.08692 Eigenvalues --- 0.09279 0.09637 0.14162 0.15064 0.15117 Eigenvalues --- 0.15727 0.18810 0.28775 0.34426 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34448 0.34598 0.36477 0.38801 0.38899 Eigenvalues --- 0.41329 0.454811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D39 D17 1 0.62096 -0.54989 0.16068 -0.15607 0.15342 D3 D4 D36 R1 A1 1 0.14527 0.13984 -0.13555 0.13467 0.13305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06108 0.13467 -0.00170 -0.08750 2 R2 -0.46420 -0.54989 -0.00007 0.00581 3 R3 0.00322 0.00097 -0.00492 0.01498 4 R4 0.00224 -0.00020 -0.00189 0.01566 5 R5 -0.06218 -0.12956 0.00081 0.02007 6 R6 -0.00005 -0.01214 -0.00234 0.02759 7 R7 0.61715 0.62096 -0.00020 0.03959 8 R8 -0.00594 -0.00151 0.00007 0.05051 9 R9 -0.00450 -0.00186 -0.00004 0.05281 10 R10 -0.06749 -0.12899 0.00148 0.05797 11 R11 -0.00450 -0.00311 -0.00026 0.05980 12 R12 -0.00596 -0.00247 0.00010 0.06155 13 R13 0.05587 0.11744 -0.00128 0.06283 14 R14 -0.00006 -0.01334 0.00002 0.06835 15 R15 0.00222 -0.00192 -0.00136 0.06994 16 R16 0.00324 0.00293 0.00059 0.08013 17 A1 0.15009 0.13305 0.00033 0.08080 18 A2 -0.03472 -0.01347 0.00078 0.08183 19 A3 -0.01081 -0.02931 0.00106 0.08249 20 A4 0.03482 0.00569 0.00069 0.08692 21 A5 -0.02790 -0.01014 -0.00020 0.09279 22 A6 -0.01526 -0.00739 -0.00089 0.09637 23 A7 -0.01311 0.02665 -0.00419 0.14162 24 A8 -0.00582 -0.00693 0.00001 0.15064 25 A9 0.01013 -0.01692 0.00048 0.15117 26 A10 -0.08841 -0.12831 0.00322 0.15727 27 A11 0.04137 0.02641 0.00187 0.18810 28 A12 0.00800 0.02567 0.00494 0.28775 29 A13 -0.06109 -0.00155 -0.00018 0.34426 30 A14 -0.03154 -0.00954 -0.00015 0.34436 31 A15 0.01761 0.00062 -0.00006 0.34437 32 A16 -0.10320 -0.10473 -0.00021 0.34437 33 A17 -0.02644 -0.01420 -0.00023 0.34441 34 A18 -0.07315 -0.00714 -0.00007 0.34441 35 A19 0.02734 0.01297 -0.00011 0.34442 36 A20 0.04115 0.03181 0.00029 0.34448 37 A21 0.00747 0.00293 0.00002 0.34598 38 A22 -0.00189 0.05051 -0.00293 0.36477 39 A23 0.00867 -0.01983 0.00135 0.38801 40 A24 0.01473 -0.01547 0.00209 0.38899 41 A25 0.05978 0.05244 0.00079 0.41329 42 A26 -0.01940 0.01622 -0.00501 0.45481 43 A27 0.06513 0.04431 0.000001000.00000 44 A28 0.00710 -0.01983 0.000001000.00000 45 A29 -0.03568 -0.01782 0.000001000.00000 46 A30 -0.00992 -0.00366 0.000001000.00000 47 D1 0.00983 0.05345 0.000001000.00000 48 D2 0.03639 0.04803 0.000001000.00000 49 D3 0.14132 0.14527 0.000001000.00000 50 D4 0.16788 0.13984 0.000001000.00000 51 D5 -0.04379 -0.00652 0.000001000.00000 52 D6 -0.01724 -0.01195 0.000001000.00000 53 D7 0.00853 0.00381 0.000001000.00000 54 D8 -0.00035 0.01634 0.000001000.00000 55 D9 0.00857 0.01419 0.000001000.00000 56 D10 -0.00686 -0.02063 0.000001000.00000 57 D11 -0.01574 -0.00810 0.000001000.00000 58 D12 -0.00682 -0.01024 0.000001000.00000 59 D13 0.01003 -0.01199 0.000001000.00000 60 D14 0.00115 0.00053 0.000001000.00000 61 D15 0.01007 -0.00161 0.000001000.00000 62 D16 0.11609 0.07428 0.000001000.00000 63 D17 0.23582 0.15342 0.000001000.00000 64 D18 0.02790 -0.00746 0.000001000.00000 65 D19 0.08661 0.08155 0.000001000.00000 66 D20 0.20634 0.16068 0.000001000.00000 67 D21 -0.00158 -0.00019 0.000001000.00000 68 D22 -0.01404 0.01260 0.000001000.00000 69 D23 -0.00291 0.01156 0.000001000.00000 70 D24 -0.00343 0.01204 0.000001000.00000 71 D25 -0.01197 0.00585 0.000001000.00000 72 D26 -0.00085 0.00481 0.000001000.00000 73 D27 -0.00137 0.00529 0.000001000.00000 74 D28 -0.00398 0.00494 0.000001000.00000 75 D29 0.00714 0.00390 0.000001000.00000 76 D30 0.00663 0.00437 0.000001000.00000 77 D31 -0.00007 -0.01962 0.000001000.00000 78 D32 -0.07510 -0.06686 0.000001000.00000 79 D33 0.08586 0.05646 0.000001000.00000 80 D34 0.01083 0.00922 0.000001000.00000 81 D35 -0.14527 -0.08831 0.000001000.00000 82 D36 -0.22030 -0.13555 0.000001000.00000 83 D37 -0.08389 -0.07267 0.000001000.00000 84 D38 -0.06968 -0.02678 0.000001000.00000 85 D39 -0.19141 -0.15607 0.000001000.00000 86 D40 -0.00993 -0.02619 0.000001000.00000 87 D41 0.00428 0.01970 0.000001000.00000 88 D42 -0.11745 -0.10959 0.000001000.00000 RFO step: Lambda0=3.309997192D-05 Lambda=-2.32450185D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03746377 RMS(Int)= 0.00111478 Iteration 2 RMS(Cart)= 0.00146474 RMS(Int)= 0.00033508 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00033508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.00315 0.00000 -0.00202 -0.00196 2.62205 R2 4.40447 0.00190 0.00000 -0.10956 -0.10953 4.29493 R3 2.05119 0.00009 0.00000 0.00046 0.00046 2.05166 R4 2.05358 -0.00018 0.00000 -0.00072 -0.00072 2.05286 R5 2.63083 -0.00071 0.00000 -0.00135 -0.00131 2.62952 R6 2.06279 -0.00089 0.00000 0.00139 0.00139 2.06418 R7 4.30586 0.00090 0.00000 -0.08829 -0.08831 4.21755 R8 2.05101 0.00011 0.00000 -0.00015 -0.00015 2.05087 R9 2.05337 -0.00024 0.00000 -0.00161 -0.00161 2.05176 R10 2.62847 0.00022 0.00000 -0.00049 -0.00054 2.62793 R11 2.05341 -0.00029 0.00000 -0.00202 -0.00202 2.05139 R12 2.05072 0.00021 0.00000 0.00010 0.00010 2.05082 R13 2.62067 -0.00167 0.00000 -0.00054 -0.00058 2.62009 R14 2.06270 -0.00064 0.00000 0.00105 0.00105 2.06374 R15 2.05341 -0.00020 0.00000 -0.00118 -0.00118 2.05223 R16 2.05137 0.00006 0.00000 0.00020 0.00020 2.05157 A1 1.73778 0.00080 0.00000 0.04442 0.04403 1.78180 A2 2.11424 -0.00054 0.00000 -0.00603 -0.00746 2.10678 A3 2.08762 0.00008 0.00000 -0.00460 -0.00469 2.08293 A4 1.70809 0.00215 0.00000 0.03183 0.03174 1.73983 A5 1.59110 -0.00179 0.00000 -0.02660 -0.02630 1.56480 A6 2.01932 0.00000 0.00000 -0.00895 -0.00897 2.01035 A7 2.12861 0.00150 0.00000 -0.00469 -0.00537 2.12324 A8 2.05430 -0.00099 0.00000 0.00067 0.00098 2.05528 A9 2.04828 -0.00061 0.00000 0.00124 0.00154 2.04982 A10 1.74510 0.00192 0.00000 0.04267 0.04228 1.78738 A11 2.11546 -0.00074 0.00000 -0.00690 -0.00765 2.10781 A12 2.09073 -0.00060 0.00000 -0.00453 -0.00464 2.08609 A13 1.69404 0.00227 0.00000 0.01727 0.01733 1.71137 A14 1.59226 -0.00104 0.00000 -0.02083 -0.02055 1.57172 A15 2.01690 0.00016 0.00000 -0.00380 -0.00389 2.01301 A16 1.76338 0.00040 0.00000 0.02292 0.02243 1.78582 A17 1.56408 -0.00004 0.00000 -0.00630 -0.00618 1.55790 A18 1.70509 0.00269 0.00000 0.01076 0.01109 1.71618 A19 2.09219 -0.00017 0.00000 -0.00113 -0.00104 2.09115 A20 2.11540 -0.00113 0.00000 -0.00815 -0.00855 2.10685 A21 2.01437 0.00019 0.00000 -0.00118 -0.00127 2.01310 A22 2.13926 0.00088 0.00000 -0.00280 -0.00247 2.13679 A23 2.04680 -0.00046 0.00000 0.00224 0.00205 2.04885 A24 2.04789 -0.00058 0.00000 0.00106 0.00088 2.04876 A25 1.73358 0.00140 0.00000 0.02940 0.02894 1.76252 A26 1.56395 -0.00101 0.00000 -0.01799 -0.01783 1.54613 A27 1.72779 0.00123 0.00000 0.02567 0.02593 1.75372 A28 2.09394 -0.00008 0.00000 -0.00199 -0.00184 2.09209 A29 2.11425 -0.00069 0.00000 -0.00796 -0.00888 2.10537 A30 2.01701 0.00018 0.00000 -0.00404 -0.00407 2.01293 D1 1.25238 -0.00305 0.00000 -0.08021 -0.08021 1.17217 D2 -1.53922 -0.00258 0.00000 -0.07148 -0.07145 -1.61067 D3 3.09032 -0.00009 0.00000 -0.01367 -0.01387 3.07645 D4 0.29872 0.00039 0.00000 -0.00493 -0.00511 0.29362 D5 -0.43818 -0.00144 0.00000 -0.07420 -0.07407 -0.51225 D6 3.05341 -0.00096 0.00000 -0.06546 -0.06530 2.98810 D7 -0.00445 0.00014 0.00000 0.00135 0.00191 -0.00254 D8 -2.10485 0.00029 0.00000 0.00413 0.00483 -2.10002 D9 2.15656 0.00020 0.00000 0.00956 0.01054 2.16711 D10 -2.16079 -0.00015 0.00000 -0.01399 -0.01465 -2.17544 D11 2.02201 0.00000 0.00000 -0.01120 -0.01174 2.01027 D12 0.00023 -0.00009 0.00000 -0.00577 -0.00602 -0.00579 D13 2.09528 -0.00005 0.00000 -0.00344 -0.00357 2.09171 D14 -0.00511 0.00010 0.00000 -0.00065 -0.00065 -0.00576 D15 -2.02689 0.00001 0.00000 0.00478 0.00506 -2.02183 D16 -1.26155 0.00272 0.00000 0.08365 0.08362 -1.17793 D17 -3.08773 -0.00108 0.00000 0.03629 0.03644 -3.05129 D18 0.43550 0.00249 0.00000 0.08353 0.08340 0.51890 D19 1.53119 0.00216 0.00000 0.07484 0.07479 1.60597 D20 -0.29499 -0.00163 0.00000 0.02747 0.02760 -0.26739 D21 -3.05495 0.00193 0.00000 0.07472 0.07456 -2.98039 D22 0.01317 -0.00052 0.00000 -0.00595 -0.00649 0.00668 D23 2.11471 -0.00066 0.00000 -0.00606 -0.00654 2.10817 D24 -2.15078 -0.00032 0.00000 -0.00756 -0.00813 -2.15891 D25 2.16865 -0.00013 0.00000 0.00319 0.00341 2.17206 D26 -2.01300 -0.00027 0.00000 0.00307 0.00337 -2.00963 D27 0.00470 0.00007 0.00000 0.00158 0.00177 0.00647 D28 -2.09091 0.00007 0.00000 -0.00229 -0.00234 -2.09325 D29 0.01063 -0.00007 0.00000 -0.00240 -0.00238 0.00824 D30 2.02832 0.00027 0.00000 -0.00390 -0.00398 2.02435 D31 1.23982 -0.00266 0.00000 -0.05287 -0.05301 1.18681 D32 -1.56061 -0.00199 0.00000 -0.05480 -0.05479 -1.61540 D33 -0.43529 -0.00280 0.00000 -0.05884 -0.05886 -0.49415 D34 3.04747 -0.00213 0.00000 -0.06077 -0.06064 2.98683 D35 3.09191 0.00049 0.00000 -0.02699 -0.02728 3.06463 D36 0.29148 0.00116 0.00000 -0.02891 -0.02906 0.26243 D37 -1.22969 0.00235 0.00000 0.05173 0.05186 -1.17783 D38 0.42793 0.00197 0.00000 0.04761 0.04762 0.47555 D39 -3.08880 0.00014 0.00000 0.00325 0.00359 -3.08521 D40 1.57054 0.00170 0.00000 0.05387 0.05386 1.62440 D41 -3.05502 0.00132 0.00000 0.04975 0.04962 -3.00541 D42 -0.28857 -0.00051 0.00000 0.00540 0.00558 -0.28299 Item Value Threshold Converged? Maximum Force 0.003147 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.177630 0.001800 NO RMS Displacement 0.037323 0.001200 NO Predicted change in Energy=-1.263584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950564 2.383922 1.423945 2 6 0 0.660566 1.076145 1.785691 3 6 0 0.777761 0.025234 0.881213 4 6 0 -0.848630 0.467858 -0.581662 5 6 0 -1.394068 1.641516 -0.072833 6 6 0 -0.701252 2.842493 -0.068285 7 1 0 0.796483 3.199833 2.123424 8 1 0 0.025311 0.919169 2.660314 9 1 0 -2.240123 1.547068 0.611216 10 1 0 0.063370 3.028608 -0.816682 11 1 0 -1.134792 3.729424 0.383397 12 1 0 1.691243 2.570834 0.651570 13 1 0 0.468306 -0.978720 1.153476 14 1 0 1.512425 0.084854 0.083994 15 1 0 -0.105692 0.516126 -1.371683 16 1 0 -1.387065 -0.471446 -0.507120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387530 0.000000 3 C 2.426485 1.391484 0.000000 4 C 3.306186 2.872638 2.231830 0.000000 5 C 2.879030 2.827592 2.870438 1.390642 0.000000 6 C 2.272781 2.900304 3.320538 2.433962 1.386492 7 H 1.085690 2.154667 3.409035 4.181816 3.471371 8 H 2.128427 1.092317 2.128498 3.387900 3.163308 9 H 3.397254 3.164673 3.390648 2.126947 1.092086 10 H 2.494623 3.307733 3.523273 2.728446 2.145102 11 H 2.691064 3.497088 4.198417 3.413363 2.152842 12 H 1.086326 2.140705 2.714270 3.520558 3.302656 13 H 3.407798 2.158502 1.085271 2.614883 3.440627 14 H 2.719719 2.145715 1.085746 2.482815 3.300832 15 H 3.524184 3.296935 2.469211 1.085551 2.147889 16 H 4.164931 3.441630 2.619281 1.085247 2.157143 6 7 8 9 10 6 C 0.000000 7 H 2.678525 0.000000 8 H 3.416478 2.466655 0.000000 9 H 2.123199 3.773511 3.118533 0.000000 10 H 1.085994 3.034963 4.067024 3.088678 0.000000 11 H 1.085643 2.652920 3.798384 2.456896 1.834919 12 H 2.513170 1.833737 3.088427 4.062679 2.239485 13 H 4.178784 4.302186 2.463491 3.742891 4.483768 14 H 3.539510 3.791430 3.089501 4.061729 3.402450 15 H 2.732311 4.497998 4.054209 3.090393 2.578599 16 H 3.412493 5.016567 3.736477 2.460240 3.801311 11 12 13 14 15 11 H 0.000000 12 H 3.066060 0.000000 13 H 5.032849 3.787719 0.000000 14 H 4.514453 2.556211 1.834439 0.000000 15 H 3.803241 3.397698 2.990062 2.218849 0.000000 16 H 4.301625 4.480403 2.541124 3.010968 1.834308 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 -1.101828 -1.238566 -0.181564 2 6 0 -1.416845 -0.031994 0.426865 3 6 0 -1.145875 1.187515 -0.186000 4 6 0 1.085317 1.240801 -0.182420 5 6 0 1.410026 0.031768 0.423128 6 6 0 1.170469 -1.191671 -0.183642 7 1 0 -1.264626 -2.179327 0.335339 8 1 0 -1.560146 -0.030413 1.509741 9 1 0 1.557687 0.035488 1.505179 10 1 0 1.144136 -1.262114 -1.267029 11 1 0 1.387612 -2.119235 0.337025 12 1 0 -1.094991 -1.302115 -1.266009 13 1 0 -1.321143 2.122488 0.336417 14 1 0 -1.146713 1.253570 -1.269734 15 1 0 1.071269 1.315454 -1.265310 16 1 0 1.219331 2.179087 0.346180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483643 3.5334765 2.2793686 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0590281426 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000094 0.002209 0.002598 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542137825 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0101 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 -0.001059039 0.001118154 0.001391796 2 6 0.002444020 0.000447845 0.000633972 3 6 -0.005770428 -0.000611015 -0.002912886 4 6 0.004521452 -0.003088985 0.005323099 5 6 -0.002851724 0.001669800 -0.003652163 6 6 0.001647393 -0.000515374 0.002719635 7 1 0.000857025 -0.000043305 0.000823936 8 1 0.001338793 0.000248343 -0.000429133 9 1 0.000128251 0.000242988 -0.001306876 10 1 -0.001415743 0.000407988 -0.001348655 11 1 -0.000517563 0.000353227 -0.000451234 12 1 0.000466188 0.000106555 0.000473183 13 1 0.002531701 -0.000830265 0.001808825 14 1 0.001501557 -0.000544850 0.001054825 15 1 -0.001853935 0.000577625 -0.002002376 16 1 -0.001967950 0.000461270 -0.002125947 ------------------------------------------------------------------- Cartesian Forces: Max 0.005770428 RMS 0.001972160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358657 RMS 0.000962685 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 --- -0.08742 0.00577 0.01193 0.01504 0.01998 Eigenvalues --- 0.02676 0.04001 0.05092 0.05131 0.05775 Eigenvalues --- 0.06162 0.06214 0.06226 0.06616 0.06890 Eigenvalues --- 0.07920 0.08117 0.08249 0.08312 0.08726 Eigenvalues --- 0.09603 0.09797 0.14285 0.15046 0.15222 Eigenvalues --- 0.15869 0.19033 0.28556 0.34426 0.34436 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34442 Eigenvalues --- 0.34447 0.34598 0.36390 0.38759 0.38915 Eigenvalues --- 0.41352 0.454901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D20 D17 1 0.63689 -0.53699 -0.15560 0.15434 0.14608 D3 D4 R1 A10 D36 1 0.14557 0.13933 0.13455 -0.13426 -0.13063 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06136 0.13455 -0.00141 -0.08742 2 R2 -0.47395 -0.53699 -0.00013 0.00577 3 R3 0.00333 0.00095 -0.00303 0.01193 4 R4 0.00224 -0.00015 -0.00035 0.01504 5 R5 -0.06202 -0.12974 0.00023 0.01998 6 R6 0.00007 -0.01244 -0.00088 0.02676 7 R7 0.61028 0.63689 -0.00029 0.04001 8 R8 -0.00585 -0.00146 0.00006 0.05092 9 R9 -0.00456 -0.00171 0.00010 0.05131 10 R10 -0.06629 -0.12866 0.00238 0.05775 11 R11 -0.00459 -0.00294 0.00267 0.06162 12 R12 -0.00585 -0.00242 0.00023 0.06214 13 R13 0.05502 0.11722 -0.00065 0.06226 14 R14 0.00003 -0.01356 -0.00005 0.06616 15 R15 0.00218 -0.00183 -0.00095 0.06890 16 R16 0.00333 0.00293 0.00110 0.07920 17 A1 0.15218 0.12634 0.00072 0.08117 18 A2 -0.04313 -0.01727 0.00120 0.08249 19 A3 -0.01245 -0.02981 0.00024 0.08312 20 A4 0.03834 0.00317 -0.00035 0.08726 21 A5 -0.02828 -0.00786 0.00039 0.09603 22 A6 -0.01706 -0.00804 -0.00038 0.09797 23 A7 -0.01443 0.02689 0.00237 0.14285 24 A8 -0.00418 -0.00656 0.00035 0.15046 25 A9 0.01001 -0.01716 -0.00067 0.15222 26 A10 -0.08712 -0.13426 -0.00128 0.15869 27 A11 0.04675 0.03180 0.00098 0.19033 28 A12 0.00853 0.02709 0.00483 0.28556 29 A13 -0.06057 -0.00405 0.00054 0.34426 30 A14 -0.03006 -0.00655 0.00003 0.34436 31 A15 0.01843 0.00268 0.00002 0.34437 32 A16 -0.10254 -0.10762 0.00008 0.34437 33 A17 -0.02549 -0.01359 -0.00027 0.34440 34 A18 -0.07197 -0.00832 0.00000 0.34441 35 A19 0.02972 0.01458 -0.00023 0.34442 36 A20 0.04265 0.03442 0.00036 0.34447 37 A21 0.00872 0.00402 -0.00007 0.34598 38 A22 0.00013 0.05048 -0.00407 0.36390 39 A23 0.00772 -0.02006 0.00116 0.38759 40 A24 0.01370 -0.01563 0.00055 0.38915 41 A25 0.06069 0.04786 0.00060 0.41352 42 A26 -0.01856 0.01878 0.00039 0.45490 43 A27 0.06837 0.04227 0.000001000.00000 44 A28 0.00608 -0.02105 0.000001000.00000 45 A29 -0.04014 -0.01900 0.000001000.00000 46 A30 -0.01082 -0.00441 0.000001000.00000 47 D1 0.00520 0.06031 0.000001000.00000 48 D2 0.03019 0.05407 0.000001000.00000 49 D3 0.14108 0.14557 0.000001000.00000 50 D4 0.16607 0.13933 0.000001000.00000 51 D5 -0.04775 0.00336 0.000001000.00000 52 D6 -0.02276 -0.00288 0.000001000.00000 53 D7 0.01029 0.00455 0.000001000.00000 54 D8 0.00287 0.01808 0.000001000.00000 55 D9 0.01331 0.01638 0.000001000.00000 56 D10 -0.01141 -0.02271 0.000001000.00000 57 D11 -0.01884 -0.00918 0.000001000.00000 58 D12 -0.00839 -0.01089 0.000001000.00000 59 D13 0.00834 -0.01331 0.000001000.00000 60 D14 0.00092 0.00023 0.000001000.00000 61 D15 0.01136 -0.00148 0.000001000.00000 62 D16 0.11686 0.06135 0.000001000.00000 63 D17 0.23258 0.14608 0.000001000.00000 64 D18 0.03155 -0.01886 0.000001000.00000 65 D19 0.08918 0.06961 0.000001000.00000 66 D20 0.20490 0.15434 0.000001000.00000 67 D21 0.00387 -0.01060 0.000001000.00000 68 D22 -0.01612 0.01293 0.000001000.00000 69 D23 -0.00338 0.01243 0.000001000.00000 70 D24 -0.00253 0.01391 0.000001000.00000 71 D25 -0.01569 0.00266 0.000001000.00000 72 D26 -0.00296 0.00216 0.000001000.00000 73 D27 -0.00211 0.00364 0.000001000.00000 74 D28 -0.00594 0.00406 0.000001000.00000 75 D29 0.00680 0.00356 0.000001000.00000 76 D30 0.00765 0.00504 0.000001000.00000 77 D31 -0.00250 -0.01415 0.000001000.00000 78 D32 -0.07773 -0.06020 0.000001000.00000 79 D33 0.08094 0.06249 0.000001000.00000 80 D34 0.00570 0.01644 0.000001000.00000 81 D35 -0.14464 -0.08458 0.000001000.00000 82 D36 -0.21987 -0.13063 0.000001000.00000 83 D37 -0.08154 -0.07804 0.000001000.00000 84 D38 -0.06599 -0.03267 0.000001000.00000 85 D39 -0.19148 -0.15560 0.000001000.00000 86 D40 -0.00740 -0.03281 0.000001000.00000 87 D41 0.00815 0.01257 0.000001000.00000 88 D42 -0.11734 -0.11037 0.000001000.00000 RFO step: Lambda0=2.273282283D-05 Lambda=-1.20773507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02071634 RMS(Int)= 0.00049170 Iteration 2 RMS(Cart)= 0.00049582 RMS(Int)= 0.00029780 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62205 0.00056 0.00000 0.00785 0.00781 2.62986 R2 4.29493 0.00207 0.00000 -0.08487 -0.08487 4.21007 R3 2.05166 0.00038 0.00000 0.00186 0.00186 2.05351 R4 2.05286 0.00000 0.00000 -0.00001 -0.00001 2.05284 R5 2.62952 0.00189 0.00000 0.00635 0.00632 2.63584 R6 2.06418 -0.00116 0.00000 -0.00092 -0.00092 2.06326 R7 4.21755 0.00150 0.00000 -0.03808 -0.03809 4.17946 R8 2.05087 0.00050 0.00000 0.00214 0.00214 2.05300 R9 2.05176 0.00021 0.00000 0.00075 0.00075 2.05251 R10 2.62793 0.00170 0.00000 0.00527 0.00530 2.63323 R11 2.05139 0.00021 0.00000 0.00064 0.00064 2.05204 R12 2.05082 0.00043 0.00000 0.00189 0.00189 2.05271 R13 2.62009 0.00081 0.00000 0.00689 0.00693 2.62702 R14 2.06374 -0.00094 0.00000 -0.00099 -0.00099 2.06276 R15 2.05223 0.00000 0.00000 -0.00016 -0.00016 2.05207 R16 2.05157 0.00031 0.00000 0.00155 0.00155 2.05312 A1 1.78180 -0.00047 0.00000 0.02309 0.02275 1.80455 A2 2.10678 -0.00020 0.00000 -0.00608 -0.00693 2.09985 A3 2.08293 -0.00007 0.00000 -0.00618 -0.00651 2.07642 A4 1.73983 0.00152 0.00000 0.02908 0.02921 1.76904 A5 1.56480 -0.00017 0.00000 0.00049 0.00066 1.56546 A6 2.01035 -0.00011 0.00000 -0.01110 -0.01149 1.99885 A7 2.12324 0.00192 0.00000 0.00459 0.00437 2.12761 A8 2.05528 -0.00108 0.00000 -0.00332 -0.00322 2.05206 A9 2.04982 -0.00079 0.00000 -0.00176 -0.00167 2.04814 A10 1.78738 0.00038 0.00000 0.01903 0.01870 1.80608 A11 2.10781 -0.00055 0.00000 -0.00897 -0.00991 2.09789 A12 2.08609 -0.00056 0.00000 -0.00758 -0.00814 2.07795 A13 1.71137 0.00218 0.00000 0.03365 0.03384 1.74521 A14 1.57172 0.00046 0.00000 0.01208 0.01228 1.58400 A15 2.01301 -0.00013 0.00000 -0.01043 -0.01125 2.00176 A16 1.78582 -0.00010 0.00000 0.00976 0.00959 1.79541 A17 1.55790 0.00103 0.00000 0.02617 0.02631 1.58421 A18 1.71618 0.00236 0.00000 0.02876 0.02893 1.74511 A19 2.09115 -0.00038 0.00000 -0.00830 -0.00891 2.08224 A20 2.10685 -0.00084 0.00000 -0.00927 -0.00991 2.09694 A21 2.01310 -0.00006 0.00000 -0.00822 -0.00924 2.00386 A22 2.13679 0.00135 0.00000 0.00072 0.00065 2.13744 A23 2.04885 -0.00079 0.00000 -0.00156 -0.00156 2.04729 A24 2.04876 -0.00066 0.00000 -0.00123 -0.00121 2.04755 A25 1.76252 0.00072 0.00000 0.02370 0.02356 1.78608 A26 1.54613 0.00044 0.00000 0.01538 0.01549 1.56162 A27 1.75372 0.00056 0.00000 0.01954 0.01969 1.77341 A28 2.09209 -0.00032 0.00000 -0.00776 -0.00838 2.08372 A29 2.10537 -0.00035 0.00000 -0.00745 -0.00818 2.09719 A30 2.01293 -0.00004 0.00000 -0.00877 -0.00937 2.00356 D1 1.17217 -0.00116 0.00000 -0.04383 -0.04394 1.12823 D2 -1.61067 -0.00114 0.00000 -0.04185 -0.04188 -1.65255 D3 3.07645 0.00032 0.00000 0.00586 0.00559 3.08204 D4 0.29362 0.00034 0.00000 0.00784 0.00765 0.30126 D5 -0.51225 -0.00065 0.00000 -0.05631 -0.05619 -0.56844 D6 2.98810 -0.00063 0.00000 -0.05433 -0.05414 2.93396 D7 -0.00254 0.00011 0.00000 0.00168 0.00184 -0.00070 D8 -2.10002 0.00028 0.00000 0.00438 0.00454 -2.09548 D9 2.16711 0.00020 0.00000 0.00915 0.00944 2.17654 D10 -2.17544 -0.00008 0.00000 -0.01089 -0.01113 -2.18657 D11 2.01027 0.00009 0.00000 -0.00820 -0.00843 2.00184 D12 -0.00579 0.00001 0.00000 -0.00342 -0.00353 -0.00933 D13 2.09171 -0.00005 0.00000 -0.00187 -0.00191 2.08981 D14 -0.00576 0.00012 0.00000 0.00083 0.00079 -0.00498 D15 -2.02183 0.00004 0.00000 0.00560 0.00569 -2.01614 D16 -1.17793 0.00090 0.00000 0.04956 0.04960 -1.12833 D17 -3.05129 -0.00183 0.00000 -0.00147 -0.00114 -3.05243 D18 0.51890 0.00151 0.00000 0.07305 0.07285 0.59175 D19 1.60597 0.00082 0.00000 0.04728 0.04725 1.65322 D20 -0.26739 -0.00191 0.00000 -0.00375 -0.00349 -0.27088 D21 -2.98039 0.00143 0.00000 0.07077 0.07050 -2.90989 D22 0.00668 -0.00037 0.00000 -0.00802 -0.00814 -0.00146 D23 2.10817 -0.00052 0.00000 -0.00903 -0.00927 2.09890 D24 -2.15891 -0.00029 0.00000 -0.01166 -0.01173 -2.17064 D25 2.17206 -0.00006 0.00000 0.00060 0.00073 2.17279 D26 -2.00963 -0.00021 0.00000 -0.00041 -0.00040 -2.01003 D27 0.00647 0.00002 0.00000 -0.00304 -0.00286 0.00361 D28 -2.09325 0.00004 0.00000 -0.00574 -0.00568 -2.09893 D29 0.00824 -0.00011 0.00000 -0.00675 -0.00681 0.00143 D30 2.02435 0.00012 0.00000 -0.00939 -0.00927 2.01508 D31 1.18681 -0.00125 0.00000 -0.03486 -0.03489 1.15192 D32 -1.61540 -0.00075 0.00000 -0.02761 -0.02759 -1.64299 D33 -0.49415 -0.00230 0.00000 -0.06943 -0.06923 -0.56338 D34 2.98683 -0.00180 0.00000 -0.06218 -0.06194 2.92489 D35 3.06463 0.00125 0.00000 0.00357 0.00331 3.06795 D36 0.26243 0.00175 0.00000 0.01082 0.01061 0.27304 D37 -1.17783 0.00098 0.00000 0.03113 0.03125 -1.14658 D38 0.47555 0.00185 0.00000 0.06142 0.06127 0.53683 D39 -3.08521 -0.00008 0.00000 -0.00637 -0.00612 -3.09133 D40 1.62440 0.00045 0.00000 0.02383 0.02389 1.64828 D41 -3.00541 0.00133 0.00000 0.05411 0.05391 -2.95149 D42 -0.28299 -0.00060 0.00000 -0.01368 -0.01348 -0.29647 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.102093 0.001800 NO RMS Displacement 0.020677 0.001200 NO Predicted change in Energy=-6.235610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930645 2.392778 1.415796 2 6 0 0.674020 1.076567 1.787896 3 6 0 0.763022 0.022719 0.878488 4 6 0 -0.841739 0.462178 -0.578608 5 6 0 -1.393639 1.642939 -0.085751 6 6 0 -0.686483 2.839271 -0.050135 7 1 0 0.800056 3.200353 2.131077 8 1 0 0.079336 0.912829 2.688803 9 1 0 -2.261427 1.554277 0.570446 10 1 0 0.067311 3.035446 -0.806779 11 1 0 -1.137077 3.726956 0.385041 12 1 0 1.673174 2.586989 0.647016 13 1 0 0.476975 -0.982044 1.176648 14 1 0 1.509857 0.067045 0.091100 15 1 0 -0.116232 0.510713 -1.385107 16 1 0 -1.403394 -0.466100 -0.525957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391663 0.000000 3 C 2.435976 1.394826 0.000000 4 C 3.293358 2.876689 2.211676 0.000000 5 C 2.866914 2.847198 2.864621 1.393448 0.000000 6 C 2.227871 2.887290 3.300964 2.440073 1.390161 7 H 1.086672 2.155023 3.415802 4.187539 3.485994 8 H 2.129678 1.091830 2.130015 3.424535 3.225037 9 H 3.406908 3.213602 3.404093 2.128032 1.091564 10 H 2.469454 3.307210 3.521457 2.738639 2.143206 11 H 2.667950 3.503232 4.192283 3.416815 2.151883 12 H 1.086319 2.140394 2.730830 3.513085 3.291431 13 H 3.413566 2.156462 1.086403 2.627871 3.461701 14 H 2.738492 2.144032 1.086143 2.476821 3.308323 15 H 3.533153 3.318528 2.476910 1.085890 2.145234 16 H 4.170291 3.471223 2.627693 1.086245 2.154512 6 7 8 9 10 6 C 0.000000 7 H 2.664181 0.000000 8 H 3.435031 2.462369 0.000000 9 H 2.125271 3.810224 3.221500 0.000000 10 H 1.085910 3.032343 4.089590 3.084418 0.000000 11 H 1.086462 2.660533 3.834878 2.453380 1.830074 12 H 2.473388 1.827836 3.084157 4.068592 2.212110 13 H 4.178645 4.302064 2.456679 3.781434 4.499114 14 H 3.539645 3.805645 3.083796 4.082183 3.420311 15 H 2.743997 4.520762 4.098376 3.084652 2.596619 16 H 3.415530 5.035663 3.799292 2.453619 3.808236 11 12 13 14 15 11 H 0.000000 12 H 3.043956 0.000000 13 H 5.040485 3.801236 0.000000 14 H 4.526324 2.585697 1.829166 0.000000 15 H 3.810482 3.412099 3.023706 2.240579 0.000000 16 H 4.299136 4.490266 2.588600 3.025234 1.830052 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 -1.094461 -1.230237 -0.179604 2 6 0 -1.429681 -0.017092 0.414226 3 6 0 -1.118681 1.205618 -0.180583 4 6 0 1.092839 1.231861 -0.179362 5 6 0 1.417325 0.015724 0.418481 6 6 0 1.133296 -1.207876 -0.177068 7 1 0 -1.299671 -2.166624 0.332182 8 1 0 -1.624864 -0.017087 1.488469 9 1 0 1.596425 0.019176 1.495246 10 1 0 1.125329 -1.284237 -1.260260 11 1 0 1.360640 -2.134099 0.343340 12 1 0 -1.086714 -1.301078 -1.263582 13 1 0 -1.318545 2.135380 0.344648 14 1 0 -1.133356 1.284198 -1.263781 15 1 0 1.107046 1.312317 -1.262175 16 1 0 1.269892 2.164074 0.349371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4405701 3.5585073 2.2798619 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0904851918 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000253 0.001290 0.006043 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542873866 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0102 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 0.000594330 -0.000302183 0.001219175 2 6 0.001244545 -0.000171310 -0.000065679 3 6 -0.002496343 0.000581852 -0.000583439 4 6 0.001841984 -0.000679539 0.003593973 5 6 -0.001965156 0.000605204 -0.002992609 6 6 0.000234917 -0.000759347 0.001201292 7 1 0.000149749 -0.000333130 0.000496574 8 1 -0.000231828 0.000434385 -0.000851698 9 1 0.000618755 -0.000028524 0.000056358 10 1 -0.000563007 0.000214440 -0.000955427 11 1 -0.000235457 0.000036058 -0.000092640 12 1 0.000293663 -0.000001497 -0.000029110 13 1 0.001556207 -0.000241706 0.001194282 14 1 0.000178784 0.000017360 -0.000296987 15 1 -0.000086941 0.000191874 -0.000626547 16 1 -0.001134205 0.000436062 -0.001267518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593973 RMS 0.001052419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390054 RMS 0.000463755 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08750 0.00578 0.01203 0.01466 0.01995 Eigenvalues --- 0.02664 0.04047 0.05022 0.05175 0.05659 Eigenvalues --- 0.06123 0.06304 0.06401 0.06540 0.06901 Eigenvalues --- 0.07841 0.08050 0.08209 0.08319 0.08745 Eigenvalues --- 0.09834 0.09945 0.14365 0.15046 0.15243 Eigenvalues --- 0.16038 0.19191 0.28448 0.34425 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34447 0.34598 0.36350 0.38756 0.38913 Eigenvalues --- 0.41372 0.454801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D20 D3 1 0.65245 -0.51727 -0.15376 0.15065 0.14353 D17 A10 D4 R1 R5 1 0.14146 -0.13969 0.13654 0.13351 -0.13054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06213 0.13351 -0.00143 -0.08750 2 R2 -0.48110 -0.51727 -0.00008 0.00578 3 R3 0.00353 0.00069 -0.00104 0.01203 4 R4 0.00228 -0.00016 -0.00012 0.01466 5 R5 -0.06136 -0.13054 0.00012 0.01995 6 R6 -0.00001 -0.01254 -0.00071 0.02664 7 R7 0.60835 0.65245 -0.00045 0.04047 8 R8 -0.00560 -0.00172 0.00084 0.05022 9 R9 -0.00443 -0.00180 0.00017 0.05175 10 R10 -0.06481 -0.12904 0.00061 0.05659 11 R11 -0.00447 -0.00300 -0.00140 0.06123 12 R12 -0.00563 -0.00266 0.00002 0.06304 13 R13 0.05504 0.11614 -0.00003 0.06401 14 R14 -0.00005 -0.01362 0.00009 0.06540 15 R15 0.00222 -0.00182 -0.00019 0.06901 16 R16 0.00350 0.00273 0.00060 0.07841 17 A1 0.15218 0.11953 0.00060 0.08050 18 A2 -0.04997 -0.01919 0.00003 0.08209 19 A3 -0.01552 -0.03010 0.00009 0.08319 20 A4 0.04186 -0.00249 -0.00029 0.08745 21 A5 -0.02673 -0.00773 -0.00002 0.09834 22 A6 -0.01960 -0.00734 -0.00099 0.09945 23 A7 -0.01445 0.02665 0.00118 0.14365 24 A8 -0.00333 -0.00587 0.00006 0.15046 25 A9 0.00956 -0.01733 0.00053 0.15243 26 A10 -0.08729 -0.13969 -0.00081 0.16038 27 A11 0.05200 0.03944 0.00039 0.19191 28 A12 0.01088 0.03177 0.00154 0.28448 29 A13 -0.05918 -0.01159 0.00056 0.34425 30 A14 -0.02708 -0.00751 0.00019 0.34436 31 A15 0.02122 0.00772 0.00001 0.34437 32 A16 -0.10261 -0.11037 0.00018 0.34437 33 A17 -0.02300 -0.01816 0.00019 0.34441 34 A18 -0.07060 -0.01469 0.00006 0.34441 35 A19 0.03406 0.01995 0.00009 0.34442 36 A20 0.04655 0.04020 -0.00008 0.34447 37 A21 0.01271 0.00840 0.00000 0.34598 38 A22 0.00152 0.05076 -0.00138 0.36350 39 A23 0.00705 -0.01985 -0.00024 0.38756 40 A24 0.01332 -0.01551 0.00047 0.38913 41 A25 0.06158 0.04191 0.00056 0.41372 42 A26 -0.01565 0.01703 -0.00155 0.45480 43 A27 0.07092 0.03842 0.000001000.00000 44 A28 0.00295 -0.02181 0.000001000.00000 45 A29 -0.04424 -0.01939 0.000001000.00000 46 A30 -0.01369 -0.00480 0.000001000.00000 47 D1 0.00279 0.06930 0.000001000.00000 48 D2 0.02652 0.06231 0.000001000.00000 49 D3 0.14140 0.14353 0.000001000.00000 50 D4 0.16512 0.13654 0.000001000.00000 51 D5 -0.05024 0.01748 0.000001000.00000 52 D6 -0.02652 0.01049 0.000001000.00000 53 D7 0.01108 0.00454 0.000001000.00000 54 D8 0.00478 0.01795 0.000001000.00000 55 D9 0.01614 0.01575 0.000001000.00000 56 D10 -0.01472 -0.02262 0.000001000.00000 57 D11 -0.02102 -0.00921 0.000001000.00000 58 D12 -0.00965 -0.01141 0.000001000.00000 59 D13 0.00753 -0.01320 0.000001000.00000 60 D14 0.00124 0.00021 0.000001000.00000 61 D15 0.01260 -0.00199 0.000001000.00000 62 D16 0.11606 0.04652 0.000001000.00000 63 D17 0.22739 0.14146 0.000001000.00000 64 D18 0.03521 -0.03557 0.000001000.00000 65 D19 0.08988 0.05572 0.000001000.00000 66 D20 0.20121 0.15065 0.000001000.00000 67 D21 0.00903 -0.02637 0.000001000.00000 68 D22 -0.01756 0.01460 0.000001000.00000 69 D23 -0.00384 0.01385 0.000001000.00000 70 D24 -0.00245 0.01732 0.000001000.00000 71 D25 -0.01808 0.00007 0.000001000.00000 72 D26 -0.00436 -0.00068 0.000001000.00000 73 D27 -0.00297 0.00279 0.000001000.00000 74 D28 -0.00766 0.00530 0.000001000.00000 75 D29 0.00606 0.00455 0.000001000.00000 76 D30 0.00745 0.00802 0.000001000.00000 77 D31 -0.00321 -0.00562 0.000001000.00000 78 D32 -0.07792 -0.05250 0.000001000.00000 79 D33 0.07510 0.07600 0.000001000.00000 80 D34 0.00038 0.02911 0.000001000.00000 81 D35 -0.14159 -0.08289 0.000001000.00000 82 D36 -0.21630 -0.12977 0.000001000.00000 83 D37 -0.08033 -0.08512 0.000001000.00000 84 D38 -0.06157 -0.04639 0.000001000.00000 85 D39 -0.19192 -0.15376 0.000001000.00000 86 D40 -0.00677 -0.03904 0.000001000.00000 87 D41 0.01199 -0.00031 0.000001000.00000 88 D42 -0.11836 -0.10768 0.000001000.00000 RFO step: Lambda0=2.330011169D-05 Lambda=-2.26092871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808036 RMS(Int)= 0.00010063 Iteration 2 RMS(Cart)= 0.00008423 RMS(Int)= 0.00006521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62986 -0.00076 0.00000 0.00220 0.00219 2.63206 R2 4.21007 0.00139 0.00000 -0.04121 -0.04122 4.16885 R3 2.05351 0.00006 0.00000 0.00050 0.00050 2.05401 R4 2.05284 0.00022 0.00000 0.00088 0.00088 2.05372 R5 2.63584 -0.00044 0.00000 -0.00320 -0.00322 2.63262 R6 2.06326 -0.00064 0.00000 -0.00147 -0.00147 2.06179 R7 4.17946 0.00026 0.00000 0.00019 0.00020 4.17967 R8 2.05300 0.00014 0.00000 0.00072 0.00072 2.05373 R9 2.05251 0.00034 0.00000 0.00133 0.00133 2.05384 R10 2.63323 -0.00027 0.00000 -0.00202 -0.00200 2.63123 R11 2.05204 0.00042 0.00000 0.00156 0.00156 2.05360 R12 2.05271 0.00015 0.00000 0.00074 0.00074 2.05344 R13 2.62702 -0.00021 0.00000 0.00371 0.00371 2.63074 R14 2.06276 -0.00046 0.00000 -0.00113 -0.00113 2.06163 R15 2.05207 0.00031 0.00000 0.00113 0.00113 2.05321 R16 2.05312 0.00009 0.00000 0.00063 0.00063 2.05374 A1 1.80455 -0.00036 0.00000 0.00926 0.00920 1.81375 A2 2.09985 -0.00023 0.00000 -0.00685 -0.00701 2.09284 A3 2.07642 -0.00002 0.00000 -0.00253 -0.00261 2.07380 A4 1.76904 0.00065 0.00000 0.01207 0.01214 1.78118 A5 1.56546 0.00006 0.00000 0.00479 0.00481 1.57026 A6 1.99885 0.00010 0.00000 -0.00339 -0.00351 1.99534 A7 2.12761 0.00073 0.00000 0.00260 0.00258 2.13019 A8 2.05206 -0.00044 0.00000 -0.00382 -0.00383 2.04822 A9 2.04814 -0.00029 0.00000 -0.00206 -0.00208 2.04606 A10 1.80608 0.00021 0.00000 0.00312 0.00306 1.80913 A11 2.09789 -0.00051 0.00000 -0.00606 -0.00619 2.09171 A12 2.07795 -0.00008 0.00000 -0.00085 -0.00088 2.07707 A13 1.74521 0.00114 0.00000 0.01865 0.01870 1.76391 A14 1.58400 -0.00016 0.00000 -0.00063 -0.00060 1.58340 A15 2.00176 0.00002 0.00000 -0.00328 -0.00336 1.99840 A16 1.79541 0.00019 0.00000 0.00486 0.00485 1.80026 A17 1.58421 -0.00003 0.00000 0.00484 0.00486 1.58907 A18 1.74511 0.00124 0.00000 0.01631 0.01633 1.76144 A19 2.08224 -0.00001 0.00000 -0.00390 -0.00399 2.07826 A20 2.09694 -0.00064 0.00000 -0.00490 -0.00504 2.09190 A21 2.00386 0.00001 0.00000 -0.00343 -0.00358 2.00028 A22 2.13744 0.00024 0.00000 -0.00103 -0.00113 2.13631 A23 2.04729 -0.00029 0.00000 -0.00224 -0.00225 2.04504 A24 2.04755 -0.00012 0.00000 -0.00179 -0.00181 2.04575 A25 1.78608 0.00034 0.00000 0.01391 0.01389 1.79998 A26 1.56162 0.00028 0.00000 0.01230 0.01235 1.57397 A27 1.77341 0.00025 0.00000 0.00845 0.00849 1.78190 A28 2.08372 -0.00016 0.00000 -0.00617 -0.00644 2.07728 A29 2.09719 -0.00027 0.00000 -0.00539 -0.00559 2.09160 A30 2.00356 0.00003 0.00000 -0.00477 -0.00498 1.99858 D1 1.12823 -0.00036 0.00000 -0.01239 -0.01242 1.11581 D2 -1.65255 -0.00026 0.00000 -0.00161 -0.00162 -1.65417 D3 3.08204 0.00009 0.00000 0.00615 0.00607 3.08811 D4 0.30126 0.00019 0.00000 0.01693 0.01686 0.31812 D5 -0.56844 -0.00022 0.00000 -0.02273 -0.02271 -0.59115 D6 2.93396 -0.00011 0.00000 -0.01195 -0.01191 2.92205 D7 -0.00070 0.00006 0.00000 -0.00123 -0.00123 -0.00193 D8 -2.09548 0.00012 0.00000 0.00048 0.00046 -2.09502 D9 2.17654 0.00000 0.00000 0.00189 0.00191 2.17845 D10 -2.18657 0.00018 0.00000 -0.00270 -0.00274 -2.18930 D11 2.00184 0.00024 0.00000 -0.00100 -0.00105 2.00079 D12 -0.00933 0.00012 0.00000 0.00041 0.00040 -0.00893 D13 2.08981 0.00001 0.00000 -0.00134 -0.00135 2.08845 D14 -0.00498 0.00006 0.00000 0.00036 0.00033 -0.00464 D15 -2.01614 -0.00005 0.00000 0.00177 0.00178 -2.01436 D16 -1.12833 0.00015 0.00000 0.01777 0.01776 -1.11056 D17 -3.05243 -0.00120 0.00000 -0.00489 -0.00483 -3.05725 D18 0.59175 0.00006 0.00000 0.01860 0.01859 0.61034 D19 1.65322 0.00001 0.00000 0.00667 0.00664 1.65986 D20 -0.27088 -0.00133 0.00000 -0.01599 -0.01595 -0.28683 D21 -2.90989 -0.00007 0.00000 0.00750 0.00746 -2.90243 D22 -0.00146 -0.00018 0.00000 -0.00327 -0.00326 -0.00472 D23 2.09890 -0.00017 0.00000 -0.00527 -0.00530 2.09360 D24 -2.17064 -0.00004 0.00000 -0.00619 -0.00622 -2.17686 D25 2.17279 -0.00019 0.00000 -0.00104 -0.00098 2.17181 D26 -2.01003 -0.00018 0.00000 -0.00304 -0.00303 -2.01306 D27 0.00361 -0.00005 0.00000 -0.00396 -0.00395 -0.00034 D28 -2.09893 -0.00009 0.00000 -0.00269 -0.00264 -2.10158 D29 0.00143 -0.00008 0.00000 -0.00469 -0.00469 -0.00326 D30 2.01508 0.00005 0.00000 -0.00561 -0.00561 2.00947 D31 1.15192 -0.00069 0.00000 -0.01967 -0.01966 1.13226 D32 -1.64299 -0.00011 0.00000 -0.00266 -0.00265 -1.64564 D33 -0.56338 -0.00078 0.00000 -0.02712 -0.02708 -0.59047 D34 2.92489 -0.00019 0.00000 -0.01011 -0.01008 2.91481 D35 3.06795 0.00069 0.00000 0.00176 0.00172 3.06967 D36 0.27304 0.00127 0.00000 0.01877 0.01873 0.29176 D37 -1.14658 0.00068 0.00000 0.01739 0.01741 -1.12917 D38 0.53683 0.00117 0.00000 0.03841 0.03833 0.57516 D39 -3.09133 0.00026 0.00000 -0.00052 -0.00045 -3.09178 D40 1.64828 0.00006 0.00000 0.00029 0.00031 1.64859 D41 -2.95149 0.00055 0.00000 0.02131 0.02123 -2.93026 D42 -0.29647 -0.00036 0.00000 -0.01761 -0.01755 -0.31402 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.033519 0.001800 NO RMS Displacement 0.008082 0.001200 NO Predicted change in Energy=-1.018019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923194 2.395027 1.410278 2 6 0 0.679981 1.076458 1.787345 3 6 0 0.761195 0.021421 0.881204 4 6 0 -0.841613 0.461751 -0.577940 5 6 0 -1.395324 1.643729 -0.093092 6 6 0 -0.679173 2.836358 -0.040359 7 1 0 0.801495 3.196924 2.133868 8 1 0 0.090866 0.914030 2.691201 9 1 0 -2.266220 1.555549 0.558039 10 1 0 0.064834 3.038683 -0.805881 11 1 0 -1.137060 3.723543 0.389018 12 1 0 1.669377 2.591971 0.645084 13 1 0 0.488028 -0.982769 1.194385 14 1 0 1.508381 0.060081 0.092879 15 1 0 -0.118472 0.510551 -1.387655 16 1 0 -1.415083 -0.460391 -0.538399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392824 0.000000 3 C 2.437247 1.393123 0.000000 4 C 3.287113 2.878835 2.211784 0.000000 5 C 2.863582 2.857400 2.869096 1.392389 0.000000 6 C 2.206060 2.878377 3.293601 2.440110 1.392126 7 H 1.086936 2.152027 3.413885 4.187466 3.492532 8 H 2.127648 1.091052 2.126542 3.429483 3.239369 9 H 3.406377 3.228131 3.409286 2.125170 1.090966 10 H 2.462202 3.309616 3.526336 2.741200 2.141501 11 H 2.655668 3.502002 4.189431 3.414906 2.150524 12 H 1.086783 2.140198 2.736471 3.512647 3.291877 13 H 3.412549 2.151480 1.086784 2.644943 3.478953 14 H 2.744077 2.142541 1.086847 2.476653 3.312708 15 H 3.530545 3.322409 2.482092 1.086716 2.142507 16 H 4.173524 3.487160 2.642651 1.086636 2.150816 6 7 8 9 10 6 C 0.000000 7 H 2.655117 0.000000 8 H 3.427787 2.455039 0.000000 9 H 2.125387 3.819453 3.243113 0.000000 10 H 1.086511 3.034771 4.091993 3.081198 0.000000 11 H 1.086795 2.660794 3.834216 2.450259 1.827940 12 H 2.458707 1.826380 3.081197 4.070709 2.208938 13 H 4.180034 4.295431 2.448682 3.799195 4.511345 14 H 3.537069 3.808557 3.080560 4.086614 3.429820 15 H 2.745718 4.523722 4.104105 3.080676 2.600675 16 H 3.414405 5.042835 3.819323 2.447575 3.808572 11 12 13 14 15 11 H 0.000000 12 H 3.036793 0.000000 13 H 5.043700 3.804745 0.000000 14 H 4.528467 2.596404 1.828106 0.000000 15 H 3.810171 3.414782 3.043810 2.245341 0.000000 16 H 4.294497 4.497937 2.626263 3.035795 1.828979 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 -1.088370 -1.227537 -0.178789 2 6 0 -1.433604 -0.013195 0.409552 3 6 0 -1.115554 1.209558 -0.177399 4 6 0 1.096146 1.228680 -0.178494 5 6 0 1.423677 0.012358 0.414828 6 6 0 1.117626 -1.211331 -0.174182 7 1 0 -1.309586 -2.160299 0.333509 8 1 0 -1.634776 -0.014914 1.481895 9 1 0 1.608177 0.016221 1.490073 10 1 0 1.123925 -1.290964 -1.257752 11 1 0 1.351060 -2.135876 0.347209 12 1 0 -1.084978 -1.302177 -1.263001 13 1 0 -1.331876 2.135044 0.349651 14 1 0 -1.130516 1.293827 -1.260872 15 1 0 1.114769 1.309691 -1.262026 16 1 0 1.294284 2.158245 0.348221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456573 3.5639316 2.2801259 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1609442465 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.000052 0.001492 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543008571 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0102 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 0.000885327 0.000860827 0.000046313 2 6 -0.000186230 -0.000495442 -0.000080304 3 6 -0.000275268 -0.000273481 -0.000167378 4 6 0.000456450 -0.000300512 0.001026968 5 6 -0.001247834 -0.000275032 -0.001106204 6 6 0.000720542 0.000122425 0.000559758 7 1 -0.000133718 -0.000090613 0.000164029 8 1 -0.000475978 0.000252877 -0.000254489 9 1 0.000183877 -0.000016434 0.000376048 10 1 -0.000300342 0.000152327 -0.000437903 11 1 -0.000032811 0.000019646 0.000085198 12 1 0.000209581 -0.000055144 0.000152090 13 1 0.000815810 -0.000156038 0.000491378 14 1 -0.000463690 0.000167997 -0.000398790 15 1 0.000340726 -0.000082588 0.000228928 16 1 -0.000496442 0.000169184 -0.000685642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247834 RMS 0.000462584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712749 RMS 0.000244168 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08681 0.00582 0.01108 0.01449 0.02001 Eigenvalues --- 0.02598 0.04034 0.04911 0.05195 0.05638 Eigenvalues --- 0.05971 0.06329 0.06438 0.06585 0.06910 Eigenvalues --- 0.07786 0.07987 0.08209 0.08322 0.08756 Eigenvalues --- 0.09925 0.09952 0.14384 0.14997 0.15195 Eigenvalues --- 0.16108 0.19255 0.28348 0.34421 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34447 0.34598 0.36317 0.38752 0.38923 Eigenvalues --- 0.41377 0.455081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D20 A10 1 0.66009 -0.50461 -0.15268 0.15033 -0.14270 D3 D17 R1 D36 D4 1 0.14180 0.13737 0.13401 -0.13118 0.13118 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06231 0.13401 -0.00031 -0.08681 2 R2 -0.48404 -0.50461 -0.00006 0.00582 3 R3 0.00360 0.00064 -0.00072 0.01108 4 R4 0.00238 -0.00024 -0.00005 0.01449 5 R5 -0.06144 -0.13022 -0.00005 0.02001 6 R6 -0.00012 -0.01232 -0.00033 0.02598 7 R7 0.60907 0.66009 -0.00031 0.04034 8 R8 -0.00551 -0.00175 -0.00109 0.04911 9 R9 -0.00429 -0.00207 0.00007 0.05195 10 R10 -0.06451 -0.12889 -0.00014 0.05638 11 R11 -0.00431 -0.00314 0.00051 0.05971 12 R12 -0.00553 -0.00266 -0.00006 0.06329 13 R13 0.05515 0.11663 -0.00004 0.06438 14 R14 -0.00013 -0.01329 0.00002 0.06585 15 R15 0.00234 -0.00170 -0.00005 0.06910 16 R16 0.00358 0.00270 0.00024 0.07786 17 A1 0.15176 0.11481 0.00017 0.07987 18 A2 -0.05308 -0.01879 0.00022 0.08209 19 A3 -0.01732 -0.03040 0.00003 0.08322 20 A4 0.04368 -0.00612 -0.00017 0.08756 21 A5 -0.02534 -0.00736 -0.00063 0.09925 22 A6 -0.02082 -0.00639 0.00067 0.09952 23 A7 -0.01427 0.02765 0.00007 0.14384 24 A8 -0.00319 -0.00554 -0.00006 0.14997 25 A9 0.00903 -0.01731 0.00005 0.15195 26 A10 -0.08802 -0.14270 -0.00050 0.16108 27 A11 0.05366 0.04304 0.00027 0.19255 28 A12 0.01137 0.03365 0.00082 0.28348 29 A13 -0.05822 -0.01537 0.00015 0.34421 30 A14 -0.02588 -0.00918 0.00003 0.34436 31 A15 0.02216 0.01021 0.00000 0.34437 32 A16 -0.10313 -0.11272 0.00001 0.34437 33 A17 -0.02205 -0.02256 -0.00002 0.34441 34 A18 -0.06949 -0.01743 -0.00002 0.34441 35 A19 0.03522 0.02352 0.00009 0.34442 36 A20 0.04860 0.04283 -0.00007 0.34447 37 A21 0.01421 0.01090 0.00005 0.34598 38 A22 0.00193 0.05122 -0.00043 0.36317 39 A23 0.00709 -0.01903 -0.00042 0.38752 40 A24 0.01360 -0.01490 -0.00002 0.38923 41 A25 0.06219 0.03848 0.00028 0.41377 42 A26 -0.01365 0.01498 0.00066 0.45508 43 A27 0.07202 0.03551 0.000001000.00000 44 A28 0.00081 -0.02139 0.000001000.00000 45 A29 -0.04653 -0.01956 0.000001000.00000 46 A30 -0.01549 -0.00436 0.000001000.00000 47 D1 0.00334 0.07535 0.000001000.00000 48 D2 0.02695 0.06473 0.000001000.00000 49 D3 0.14207 0.14180 0.000001000.00000 50 D4 0.16567 0.13118 0.000001000.00000 51 D5 -0.05037 0.02632 0.000001000.00000 52 D6 -0.02677 0.01570 0.000001000.00000 53 D7 0.01099 0.00528 0.000001000.00000 54 D8 0.00527 0.01807 0.000001000.00000 55 D9 0.01695 0.01529 0.000001000.00000 56 D10 -0.01587 -0.02113 0.000001000.00000 57 D11 -0.02159 -0.00833 0.000001000.00000 58 D12 -0.00991 -0.01111 0.000001000.00000 59 D13 0.00717 -0.01223 0.000001000.00000 60 D14 0.00145 0.00056 0.000001000.00000 61 D15 0.01313 -0.00222 0.000001000.00000 62 D16 0.11467 0.03741 0.000001000.00000 63 D17 0.22412 0.13737 0.000001000.00000 64 D18 0.03503 -0.04769 0.000001000.00000 65 D19 0.08865 0.05037 0.000001000.00000 66 D20 0.19810 0.15033 0.000001000.00000 67 D21 0.00901 -0.03473 0.000001000.00000 68 D22 -0.01797 0.01563 0.000001000.00000 69 D23 -0.00378 0.01600 0.000001000.00000 70 D24 -0.00187 0.02021 0.000001000.00000 71 D25 -0.01944 -0.00134 0.000001000.00000 72 D26 -0.00526 -0.00096 0.000001000.00000 73 D27 -0.00335 0.00324 0.000001000.00000 74 D28 -0.00864 0.00546 0.000001000.00000 75 D29 0.00554 0.00583 0.000001000.00000 76 D30 0.00746 0.01004 0.000001000.00000 77 D31 -0.00331 -0.00012 0.000001000.00000 78 D32 -0.07679 -0.05020 0.000001000.00000 79 D33 0.07328 0.08658 0.000001000.00000 80 D34 -0.00020 0.03649 0.000001000.00000 81 D35 -0.13965 -0.08110 0.000001000.00000 82 D36 -0.21313 -0.13118 0.000001000.00000 83 D37 -0.08002 -0.09019 0.000001000.00000 84 D38 -0.05918 -0.05632 0.000001000.00000 85 D39 -0.19203 -0.15268 0.000001000.00000 86 D40 -0.00778 -0.04089 0.000001000.00000 87 D41 0.01305 -0.00701 0.000001000.00000 88 D42 -0.11980 -0.10338 0.000001000.00000 RFO step: Lambda0=1.103969239D-06 Lambda=-1.00338735D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625683 RMS(Int)= 0.00005697 Iteration 2 RMS(Cart)= 0.00004709 RMS(Int)= 0.00003156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 0.00057 0.00000 0.00317 0.00316 2.63521 R2 4.16885 0.00015 0.00000 -0.02758 -0.02759 4.14126 R3 2.05401 0.00006 0.00000 0.00043 0.00043 2.05444 R4 2.05372 0.00003 0.00000 0.00026 0.00026 2.05398 R5 2.63262 0.00022 0.00000 -0.00014 -0.00015 2.63247 R6 2.06179 0.00001 0.00000 0.00011 0.00011 2.06190 R7 4.17967 0.00004 0.00000 -0.00260 -0.00259 4.17707 R8 2.05373 0.00008 0.00000 0.00055 0.00055 2.05428 R9 2.05384 -0.00002 0.00000 0.00009 0.00009 2.05394 R10 2.63123 0.00015 0.00000 0.00040 0.00041 2.63164 R11 2.05360 0.00005 0.00000 0.00047 0.00047 2.05407 R12 2.05344 0.00009 0.00000 0.00061 0.00061 2.05406 R13 2.63074 0.00071 0.00000 0.00457 0.00458 2.63532 R14 2.06163 0.00008 0.00000 0.00040 0.00040 2.06203 R15 2.05321 0.00013 0.00000 0.00077 0.00077 2.05398 R16 2.05374 0.00006 0.00000 0.00048 0.00048 2.05422 A1 1.81375 -0.00040 0.00000 0.00200 0.00197 1.81572 A2 2.09284 0.00000 0.00000 -0.00524 -0.00527 2.08757 A3 2.07380 -0.00005 0.00000 -0.00067 -0.00070 2.07310 A4 1.78118 0.00016 0.00000 0.00472 0.00475 1.78593 A5 1.57026 0.00032 0.00000 0.00926 0.00925 1.57952 A6 1.99534 0.00003 0.00000 -0.00197 -0.00203 1.99331 A7 2.13019 0.00044 0.00000 0.00382 0.00383 2.13402 A8 2.04822 -0.00023 0.00000 -0.00409 -0.00410 2.04412 A9 2.04606 -0.00018 0.00000 -0.00183 -0.00185 2.04422 A10 1.80913 -0.00007 0.00000 0.00029 0.00027 1.80940 A11 2.09171 -0.00014 0.00000 -0.00254 -0.00259 2.08912 A12 2.07707 0.00006 0.00000 0.00024 0.00023 2.07730 A13 1.76391 0.00049 0.00000 0.01499 0.01501 1.77892 A14 1.58340 -0.00024 0.00000 -0.00690 -0.00688 1.57652 A15 1.99840 0.00000 0.00000 -0.00208 -0.00207 1.99633 A16 1.80026 0.00005 0.00000 0.00364 0.00364 1.80390 A17 1.58907 -0.00037 0.00000 -0.00481 -0.00480 1.58427 A18 1.76144 0.00059 0.00000 0.01370 0.01369 1.77512 A19 2.07826 0.00017 0.00000 -0.00191 -0.00193 2.07632 A20 2.09190 -0.00029 0.00000 -0.00163 -0.00171 2.09020 A21 2.00028 -0.00002 0.00000 -0.00295 -0.00296 1.99733 A22 2.13631 0.00006 0.00000 -0.00116 -0.00121 2.13510 A23 2.04504 -0.00009 0.00000 -0.00135 -0.00137 2.04367 A24 2.04575 -0.00005 0.00000 -0.00187 -0.00188 2.04387 A25 1.79998 0.00026 0.00000 0.01102 0.01102 1.81100 A26 1.57397 0.00016 0.00000 0.01117 0.01119 1.58516 A27 1.78190 -0.00006 0.00000 0.00274 0.00277 1.78467 A28 2.07728 -0.00005 0.00000 -0.00384 -0.00401 2.07327 A29 2.09160 -0.00013 0.00000 -0.00454 -0.00462 2.08698 A30 1.99858 0.00000 0.00000 -0.00422 -0.00432 1.99426 D1 1.11581 0.00007 0.00000 -0.00448 -0.00449 1.11132 D2 -1.65417 0.00000 0.00000 0.00238 0.00238 -1.65180 D3 3.08811 -0.00003 0.00000 0.00024 0.00022 3.08833 D4 0.31812 -0.00009 0.00000 0.00711 0.00709 0.32521 D5 -0.59115 -0.00007 0.00000 -0.01642 -0.01642 -0.60757 D6 2.92205 -0.00013 0.00000 -0.00956 -0.00955 2.91250 D7 -0.00193 0.00005 0.00000 -0.00149 -0.00150 -0.00342 D8 -2.09502 0.00002 0.00000 -0.00207 -0.00211 -2.09713 D9 2.17845 -0.00001 0.00000 -0.00067 -0.00068 2.17777 D10 -2.18930 0.00015 0.00000 0.00135 0.00137 -2.18793 D11 2.00079 0.00013 0.00000 0.00078 0.00076 2.00155 D12 -0.00893 0.00009 0.00000 0.00218 0.00219 -0.00674 D13 2.08845 0.00003 0.00000 0.00073 0.00074 2.08919 D14 -0.00464 0.00000 0.00000 0.00016 0.00013 -0.00452 D15 -2.01436 -0.00003 0.00000 0.00155 0.00155 -2.01280 D16 -1.11056 -0.00018 0.00000 0.00745 0.00746 -1.10311 D17 -3.05725 -0.00068 0.00000 -0.01029 -0.01027 -3.06752 D18 0.61034 -0.00050 0.00000 -0.00050 -0.00049 0.60984 D19 1.65986 -0.00013 0.00000 0.00014 0.00013 1.65999 D20 -0.28683 -0.00063 0.00000 -0.01760 -0.01759 -0.30442 D21 -2.90243 -0.00045 0.00000 -0.00781 -0.00782 -2.91025 D22 -0.00472 -0.00012 0.00000 -0.00244 -0.00241 -0.00713 D23 2.09360 -0.00003 0.00000 -0.00521 -0.00521 2.08839 D24 -2.17686 -0.00007 0.00000 -0.00778 -0.00781 -2.18467 D25 2.17181 -0.00009 0.00000 0.00133 0.00139 2.17319 D26 -2.01306 -0.00001 0.00000 -0.00144 -0.00141 -2.01447 D27 -0.00034 -0.00004 0.00000 -0.00401 -0.00401 -0.00435 D28 -2.10158 -0.00010 0.00000 -0.00075 -0.00073 -2.10230 D29 -0.00326 -0.00001 0.00000 -0.00352 -0.00352 -0.00678 D30 2.00947 -0.00004 0.00000 -0.00608 -0.00612 2.00334 D31 1.13226 -0.00027 0.00000 -0.01439 -0.01437 1.11789 D32 -1.64564 -0.00003 0.00000 -0.00033 -0.00033 -1.64597 D33 -0.59047 0.00008 0.00000 -0.01023 -0.01022 -0.60069 D34 2.91481 0.00032 0.00000 0.00382 0.00383 2.91864 D35 3.06967 0.00036 0.00000 0.00448 0.00447 3.07414 D36 0.29176 0.00061 0.00000 0.01853 0.01852 0.31028 D37 -1.12917 0.00021 0.00000 0.01286 0.01287 -1.11631 D38 0.57516 0.00054 0.00000 0.03143 0.03138 0.60654 D39 -3.09178 0.00016 0.00000 0.00375 0.00378 -3.08801 D40 1.64859 -0.00004 0.00000 -0.00109 -0.00108 1.64751 D41 -2.93026 0.00029 0.00000 0.01747 0.01743 -2.91282 D42 -0.31402 -0.00009 0.00000 -0.01021 -0.01017 -0.32419 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.022261 0.001800 NO RMS Displacement 0.006253 0.001200 NO Predicted change in Energy=-4.986925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920862 2.398113 1.405934 2 6 0 0.682471 1.077443 1.784897 3 6 0 0.759235 0.019221 0.882211 4 6 0 -0.842051 0.459644 -0.576497 5 6 0 -1.396954 1.643641 -0.097348 6 6 0 -0.673357 2.834040 -0.033137 7 1 0 0.800476 3.196053 2.134441 8 1 0 0.093153 0.918137 2.689245 9 1 0 -2.269270 1.556414 0.552369 10 1 0 0.060797 3.042748 -0.806993 11 1 0 -1.134969 3.720062 0.395295 12 1 0 1.673232 2.597120 0.647166 13 1 0 0.497967 -0.985035 1.206165 14 1 0 1.500913 0.055925 0.088541 15 1 0 -0.114601 0.507722 -1.382724 16 1 0 -1.423496 -0.458332 -0.549592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394494 0.000000 3 C 2.441216 1.393043 0.000000 4 C 3.285660 2.877852 2.210412 0.000000 5 C 2.863801 2.861370 2.871833 1.392606 0.000000 6 C 2.191459 2.868650 3.288372 2.441610 1.394549 7 H 1.087163 2.150492 3.414974 4.187484 3.495649 8 H 2.126574 1.091109 2.125344 3.427813 3.242202 9 H 3.407928 3.234395 3.412271 2.124663 1.091180 10 H 2.460144 3.311616 3.533121 2.746032 2.141527 11 H 2.644878 3.495357 4.185848 3.414748 2.150083 12 H 1.086919 2.141369 2.745215 3.520342 3.299920 13 H 3.415324 2.150066 1.087077 2.657185 3.492822 14 H 2.749150 2.142655 1.086898 2.468754 3.309536 15 H 3.524539 3.315680 2.476319 1.086967 2.141713 16 H 4.180834 3.499077 2.653758 1.086960 2.150237 6 7 8 9 10 6 C 0.000000 7 H 2.646059 0.000000 8 H 3.416078 2.448880 0.000000 9 H 2.126519 3.822919 3.248796 0.000000 10 H 1.086920 3.036883 4.091295 3.079978 0.000000 11 H 1.087048 2.654272 3.823777 2.447996 1.825953 12 H 2.454674 1.825489 3.079890 4.078649 2.216554 13 H 4.182488 4.293566 2.446521 3.813661 4.524042 14 H 3.529898 3.812706 3.080399 4.084223 3.434680 15 H 2.746880 4.520502 4.097870 3.080087 2.605492 16 H 3.416014 5.050210 3.832096 2.447213 3.811423 11 12 13 14 15 11 H 0.000000 12 H 3.034869 0.000000 13 H 5.045981 3.811241 0.000000 14 H 4.524143 2.607571 1.827178 0.000000 15 H 3.810726 3.417951 3.050560 2.231284 0.000000 16 H 4.293604 4.511956 2.655583 3.037078 1.827725 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 -1.091892 -1.222093 -0.178832 2 6 0 -1.433170 -0.003756 0.407510 3 6 0 -1.106717 1.219075 -0.174454 4 6 0 1.103689 1.222285 -0.178322 5 6 0 1.428188 0.003349 0.411801 6 6 0 1.099557 -1.219315 -0.172889 7 1 0 -1.324202 -2.150336 0.337232 8 1 0 -1.632914 -0.006650 1.480177 9 1 0 1.615851 0.005929 1.486719 10 1 0 1.118214 -1.303228 -1.256404 11 1 0 1.330028 -2.143625 0.350758 12 1 0 -1.098330 -1.301148 -1.262854 13 1 0 -1.331752 2.143198 0.351940 14 1 0 -1.114956 1.306366 -1.257809 15 1 0 1.116320 1.302256 -1.262270 16 1 0 1.323809 2.149969 0.343629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417754 3.5718402 2.2804608 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1706007301 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000071 -0.000378 0.003527 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=19629291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543072322 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0102 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 0.000268754 0.000804172 -0.000753620 2 6 -0.000709726 -0.001148731 -0.000300566 3 6 0.000993328 0.000268268 0.000889465 4 6 -0.000858038 0.000795791 -0.000381749 5 6 -0.000325068 -0.001063249 0.000053471 6 6 0.000748932 0.000218612 0.000209610 7 1 -0.000186834 -0.000021784 -0.000030726 8 1 -0.000302720 0.000059209 -0.000128784 9 1 0.000139779 -0.000027270 0.000194931 10 1 0.000023634 -0.000012785 -0.000033486 11 1 0.000024927 -0.000000187 0.000122594 12 1 0.000124253 -0.000079466 0.000052584 13 1 0.000152224 0.000023018 0.000074892 14 1 -0.000329067 0.000200742 -0.000228023 15 1 0.000339136 -0.000079562 0.000376247 16 1 -0.000103517 0.000063220 -0.000116839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148731 RMS 0.000438433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767913 RMS 0.000206519 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09052 0.00591 0.01381 0.01443 0.02000 Eigenvalues --- 0.02462 0.03932 0.04486 0.05200 0.05605 Eigenvalues --- 0.05982 0.06340 0.06451 0.06624 0.06913 Eigenvalues --- 0.07770 0.07944 0.08191 0.08329 0.08765 Eigenvalues --- 0.09799 0.09996 0.14405 0.14965 0.15159 Eigenvalues --- 0.16138 0.19299 0.28387 0.34420 0.34435 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34447 0.34598 0.36326 0.38736 0.38921 Eigenvalues --- 0.41378 0.455031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 R1 D4 1 0.63937 -0.55675 -0.14179 0.13921 0.13826 A10 D3 R5 R10 R13 1 -0.13816 0.13764 -0.13306 -0.13009 0.12354 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06244 0.13921 0.00105 -0.09052 2 R2 -0.48646 -0.55675 0.00000 0.00591 3 R3 0.00364 0.00121 0.00018 0.01381 4 R4 0.00240 0.00042 0.00005 0.01443 5 R5 -0.06144 -0.13306 -0.00008 0.02000 6 R6 -0.00011 -0.01202 0.00025 0.02462 7 R7 0.60925 0.63937 -0.00036 0.03932 8 R8 -0.00546 -0.00110 0.00066 0.04486 9 R9 -0.00428 -0.00200 -0.00001 0.05200 10 R10 -0.06431 -0.13009 -0.00006 0.05605 11 R11 -0.00427 -0.00266 -0.00003 0.05982 12 R12 -0.00548 -0.00170 0.00001 0.06340 13 R13 0.05549 0.12354 0.00003 0.06451 14 R14 -0.00010 -0.01288 -0.00001 0.06624 15 R15 0.00240 -0.00043 -0.00014 0.06913 16 R16 0.00362 0.00364 -0.00005 0.07770 17 A1 0.15170 0.11883 0.00013 0.07944 18 A2 -0.05441 -0.02828 -0.00005 0.08191 19 A3 -0.01877 -0.03293 0.00000 0.08329 20 A4 0.04496 0.00226 -0.00003 0.08765 21 A5 -0.02470 0.00959 -0.00051 0.09799 22 A6 -0.02170 -0.01104 0.00013 0.09996 23 A7 -0.01430 0.03131 -0.00017 0.14405 24 A8 -0.00318 -0.01060 0.00009 0.14965 25 A9 0.00874 -0.01936 -0.00012 0.15159 26 A10 -0.08801 -0.13816 -0.00030 0.16138 27 A11 0.05475 0.03789 0.00005 0.19299 28 A12 0.01121 0.03231 -0.00042 0.28387 29 A13 -0.05734 0.01235 -0.00003 0.34420 30 A14 -0.02627 -0.01799 0.00006 0.34435 31 A15 0.02245 0.00600 -0.00001 0.34437 32 A16 -0.10294 -0.10314 -0.00002 0.34437 33 A17 -0.02250 -0.02874 -0.00001 0.34441 34 A18 -0.06859 0.00773 0.00006 0.34441 35 A19 0.03543 0.01968 0.00004 0.34442 36 A20 0.05033 0.03912 -0.00005 0.34447 37 A21 0.01466 0.00546 -0.00003 0.34598 38 A22 0.00208 0.04598 0.00016 0.36326 39 A23 0.00713 -0.01965 -0.00112 0.38736 40 A24 0.01394 -0.01632 -0.00013 0.38921 41 A25 0.06316 0.05863 0.00011 0.41378 42 A26 -0.01283 0.03358 0.00011 0.45503 43 A27 0.07270 0.04009 0.000001000.00000 44 A28 -0.00063 -0.02903 0.000001000.00000 45 A29 -0.04820 -0.02867 0.000001000.00000 46 A30 -0.01689 -0.01299 0.000001000.00000 47 D1 0.00283 0.06311 0.000001000.00000 48 D2 0.02691 0.06372 0.000001000.00000 49 D3 0.14157 0.13764 0.000001000.00000 50 D4 0.16565 0.13826 0.000001000.00000 51 D5 -0.05142 -0.00770 0.000001000.00000 52 D6 -0.02734 -0.00709 0.000001000.00000 53 D7 0.01072 0.00292 0.000001000.00000 54 D8 0.00514 0.01413 0.000001000.00000 55 D9 0.01716 0.01453 0.000001000.00000 56 D10 -0.01616 -0.01908 0.000001000.00000 57 D11 -0.02174 -0.00787 0.000001000.00000 58 D12 -0.00972 -0.00747 0.000001000.00000 59 D13 0.00723 -0.01031 0.000001000.00000 60 D14 0.00165 0.00090 0.000001000.00000 61 D15 0.01367 0.00129 0.000001000.00000 62 D16 0.11478 0.05272 0.000001000.00000 63 D17 0.22261 0.11755 0.000001000.00000 64 D18 0.03480 -0.04040 0.000001000.00000 65 D19 0.08827 0.05389 0.000001000.00000 66 D20 0.19609 0.11872 0.000001000.00000 67 D21 0.00829 -0.03923 0.000001000.00000 68 D22 -0.01829 0.01085 0.000001000.00000 69 D23 -0.00357 0.00741 0.000001000.00000 70 D24 -0.00150 0.00712 0.000001000.00000 71 D25 -0.02037 -0.00049 0.000001000.00000 72 D26 -0.00564 -0.00393 0.000001000.00000 73 D27 -0.00358 -0.00422 0.000001000.00000 74 D28 -0.00951 0.00273 0.000001000.00000 75 D29 0.00521 -0.00071 0.000001000.00000 76 D30 0.00727 -0.00100 0.000001000.00000 77 D31 -0.00405 -0.02699 0.000001000.00000 78 D32 -0.07644 -0.05271 0.000001000.00000 79 D33 0.07249 0.06216 0.000001000.00000 80 D34 0.00010 0.03644 0.000001000.00000 81 D35 -0.13873 -0.07180 0.000001000.00000 82 D36 -0.21112 -0.09752 0.000001000.00000 83 D37 -0.07878 -0.06371 0.000001000.00000 84 D38 -0.05675 0.00135 0.000001000.00000 85 D39 -0.19120 -0.14179 0.000001000.00000 86 D40 -0.00777 -0.03866 0.000001000.00000 87 D41 0.01426 0.02640 0.000001000.00000 88 D42 -0.12019 -0.11674 0.000001000.00000 RFO step: Lambda0=1.223913220D-05 Lambda=-2.66634668D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288688 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63521 0.00064 0.00000 -0.00072 -0.00072 2.63449 R2 4.14126 -0.00073 0.00000 0.00321 0.00321 4.14446 R3 2.05444 -0.00002 0.00000 -0.00008 -0.00008 2.05436 R4 2.05398 0.00003 0.00000 0.00012 0.00012 2.05410 R5 2.63247 -0.00077 0.00000 -0.00036 -0.00036 2.63211 R6 2.06190 0.00005 0.00000 0.00023 0.00023 2.06212 R7 4.17707 0.00044 0.00000 -0.00728 -0.00728 4.16979 R8 2.05428 -0.00004 0.00000 -0.00010 -0.00010 2.05418 R9 2.05394 -0.00005 0.00000 -0.00015 -0.00015 2.05379 R10 2.63164 -0.00070 0.00000 0.00019 0.00019 2.63183 R11 2.05407 -0.00006 0.00000 -0.00012 -0.00012 2.05395 R12 2.05406 0.00000 0.00000 0.00004 0.00004 2.05409 R13 2.63532 0.00051 0.00000 -0.00036 -0.00036 2.63496 R14 2.06203 0.00001 0.00000 0.00017 0.00017 2.06220 R15 2.05398 0.00004 0.00000 0.00019 0.00019 2.05417 R16 2.05422 0.00004 0.00000 0.00007 0.00007 2.05429 A1 1.81572 -0.00008 0.00000 -0.00319 -0.00319 1.81253 A2 2.08757 0.00005 0.00000 -0.00106 -0.00107 2.08649 A3 2.07310 -0.00007 0.00000 0.00122 0.00123 2.07433 A4 1.78593 -0.00021 0.00000 -0.00317 -0.00318 1.78275 A5 1.57952 0.00028 0.00000 0.00508 0.00508 1.58460 A6 1.99331 0.00003 0.00000 0.00086 0.00087 1.99418 A7 2.13402 -0.00010 0.00000 -0.00023 -0.00023 2.13379 A8 2.04412 0.00010 0.00000 -0.00041 -0.00041 2.04371 A9 2.04422 0.00003 0.00000 0.00015 0.00015 2.04436 A10 1.80940 -0.00018 0.00000 0.00009 0.00008 1.80949 A11 2.08912 0.00001 0.00000 -0.00035 -0.00036 2.08876 A12 2.07730 0.00006 0.00000 -0.00044 -0.00044 2.07686 A13 1.77892 0.00005 0.00000 0.00324 0.00324 1.78216 A14 1.57652 -0.00006 0.00000 -0.00222 -0.00222 1.57430 A15 1.99633 0.00004 0.00000 0.00017 0.00017 1.99651 A16 1.80390 0.00001 0.00000 0.00207 0.00207 1.80598 A17 1.58427 -0.00029 0.00000 -0.00398 -0.00398 1.58029 A18 1.77512 0.00009 0.00000 0.00353 0.00352 1.77865 A19 2.07632 0.00011 0.00000 -0.00063 -0.00063 2.07569 A20 2.09020 -0.00005 0.00000 0.00003 0.00002 2.09022 A21 1.99733 0.00004 0.00000 -0.00041 -0.00041 1.99692 A22 2.13510 -0.00024 0.00000 -0.00201 -0.00201 2.13309 A23 2.04367 0.00010 0.00000 0.00057 0.00057 2.04423 A24 2.04387 0.00013 0.00000 0.00017 0.00017 2.04404 A25 1.81100 0.00012 0.00000 0.00133 0.00133 1.81233 A26 1.58516 0.00001 0.00000 0.00214 0.00214 1.58730 A27 1.78467 -0.00016 0.00000 -0.00310 -0.00310 1.78156 A28 2.07327 0.00002 0.00000 0.00054 0.00054 2.07381 A29 2.08698 -0.00003 0.00000 -0.00057 -0.00057 2.08641 A30 1.99426 0.00003 0.00000 -0.00011 -0.00011 1.99416 D1 1.11132 0.00030 0.00000 0.00231 0.00231 1.11362 D2 -1.65180 0.00021 0.00000 0.00373 0.00373 -1.64807 D3 3.08833 0.00001 0.00000 -0.00455 -0.00455 3.08378 D4 0.32521 -0.00008 0.00000 -0.00313 -0.00312 0.32209 D5 -0.60757 0.00004 0.00000 -0.00225 -0.00226 -0.60982 D6 2.91250 -0.00004 0.00000 -0.00083 -0.00083 2.91167 D7 -0.00342 0.00003 0.00000 -0.00040 -0.00040 -0.00382 D8 -2.09713 -0.00001 0.00000 -0.00180 -0.00180 -2.09893 D9 2.17777 -0.00003 0.00000 -0.00185 -0.00185 2.17592 D10 -2.18793 0.00010 0.00000 0.00365 0.00365 -2.18428 D11 2.00155 0.00006 0.00000 0.00226 0.00225 2.00380 D12 -0.00674 0.00005 0.00000 0.00220 0.00220 -0.00454 D13 2.08919 0.00002 0.00000 0.00187 0.00187 2.09106 D14 -0.00452 -0.00002 0.00000 0.00047 0.00047 -0.00404 D15 -2.01280 -0.00003 0.00000 0.00042 0.00042 -2.01238 D16 -1.10311 -0.00025 0.00000 -0.00377 -0.00378 -1.10688 D17 -3.06752 -0.00019 0.00000 -0.00773 -0.00773 -3.07525 D18 0.60984 -0.00041 0.00000 -0.00651 -0.00651 0.60334 D19 1.65999 -0.00015 0.00000 -0.00531 -0.00531 1.65467 D20 -0.30442 -0.00009 0.00000 -0.00926 -0.00926 -0.31369 D21 -2.91025 -0.00031 0.00000 -0.00804 -0.00804 -2.91829 D22 -0.00713 0.00001 0.00000 0.00045 0.00045 -0.00668 D23 2.08839 0.00004 0.00000 -0.00101 -0.00101 2.08737 D24 -2.18467 0.00002 0.00000 -0.00198 -0.00198 -2.18665 D25 2.17319 -0.00004 0.00000 0.00153 0.00153 2.17473 D26 -2.01447 0.00000 0.00000 0.00007 0.00007 -2.01440 D27 -0.00435 -0.00002 0.00000 -0.00090 -0.00090 -0.00524 D28 -2.10230 -0.00001 0.00000 0.00152 0.00152 -2.10078 D29 -0.00678 0.00003 0.00000 0.00006 0.00006 -0.00672 D30 2.00334 0.00001 0.00000 -0.00090 -0.00091 2.00244 D31 1.11789 0.00003 0.00000 -0.00180 -0.00180 1.11609 D32 -1.64597 0.00002 0.00000 0.00193 0.00193 -1.64404 D33 -0.60069 0.00033 0.00000 0.00190 0.00190 -0.59879 D34 2.91864 0.00032 0.00000 0.00562 0.00562 2.92427 D35 3.07414 0.00012 0.00000 0.00411 0.00411 3.07825 D36 0.31028 0.00011 0.00000 0.00784 0.00784 0.31812 D37 -1.11631 -0.00009 0.00000 0.00231 0.00231 -1.11400 D38 0.60654 0.00000 0.00000 0.00582 0.00582 0.61236 D39 -3.08801 0.00003 0.00000 0.00554 0.00553 -3.08247 D40 1.64751 -0.00008 0.00000 -0.00134 -0.00134 1.64617 D41 -2.91282 0.00001 0.00000 0.00217 0.00217 -2.91065 D42 -0.32419 0.00004 0.00000 0.00189 0.00189 -0.32230 Item Value Threshold Converged? Maximum Force 0.000768 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.011244 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-7.215327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923450 2.397706 1.405492 2 6 0 0.681433 1.077884 1.783705 3 6 0 0.757910 0.019929 0.880975 4 6 0 -0.841673 0.459077 -0.574150 5 6 0 -1.398230 1.643254 -0.097078 6 6 0 -0.673321 2.832675 -0.033626 7 1 0 0.798805 3.195447 2.133437 8 1 0 0.088559 0.920192 2.686154 9 1 0 -2.269647 1.556548 0.554058 10 1 0 0.058495 3.042362 -0.809567 11 1 0 -1.133153 3.718280 0.397662 12 1 0 1.679182 2.596634 0.649961 13 1 0 0.500668 -0.984854 1.206332 14 1 0 1.497420 0.058571 0.085481 15 1 0 -0.111498 0.507683 -1.377792 16 1 0 -1.423993 -0.458472 -0.551071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394112 0.000000 3 C 2.440562 1.392852 0.000000 4 C 3.285259 2.874414 2.206560 0.000000 5 C 2.866551 2.860417 2.870663 1.392705 0.000000 6 C 2.193156 2.866590 3.285796 2.440179 1.394361 7 H 1.087120 2.149456 3.413831 4.184485 3.494491 8 H 2.126074 1.091229 2.125365 3.421628 3.237243 9 H 3.410038 3.232649 3.410890 2.125183 1.091267 10 H 2.463780 3.312444 3.533018 2.745740 2.141774 11 H 2.643719 3.490778 4.181807 3.413471 2.149597 12 H 1.086982 2.141841 2.746182 3.524529 3.307184 13 H 3.414693 2.149634 1.087024 2.656489 3.494516 14 H 2.746529 2.142148 1.086820 2.463103 3.305955 15 H 3.519940 3.308917 2.468968 1.086904 2.141361 16 H 4.182868 3.499198 2.653361 1.086980 2.150354 6 7 8 9 10 6 C 0.000000 7 H 2.644791 0.000000 8 H 3.411049 2.446780 0.000000 9 H 2.126530 3.820449 3.242209 0.000000 10 H 1.087018 3.038547 4.089569 3.080157 0.000000 11 H 1.087084 2.649289 3.815635 2.447277 1.826004 12 H 2.461153 1.826018 3.080037 4.084633 2.226100 13 H 4.182018 4.292240 2.447225 3.815604 4.525245 14 H 3.524479 3.810797 3.080711 4.080967 3.431418 15 H 2.743723 4.514583 4.089725 3.080547 2.603147 16 H 3.415099 5.049607 3.829903 2.448825 3.810568 11 12 13 14 15 11 H 0.000000 12 H 3.038252 0.000000 13 H 5.044085 3.811234 0.000000 14 H 4.517836 2.606422 1.827172 0.000000 15 H 3.808405 3.417899 3.046328 2.220696 0.000000 16 H 4.293011 4.517283 2.658922 3.034335 1.827448 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 -1.098171 -1.218150 -0.179117 2 6 0 -1.431198 0.001286 0.408776 3 6 0 -1.100690 1.222405 -0.174036 4 6 0 1.105861 1.218070 -0.178611 5 6 0 1.429217 -0.001320 0.411435 6 6 0 1.094975 -1.222080 -0.173605 7 1 0 -1.329838 -2.144684 0.340206 8 1 0 -1.625697 -0.001253 1.482529 9 1 0 1.616509 0.000278 1.486508 10 1 0 1.115482 -1.306972 -1.257109 11 1 0 1.319427 -2.147266 0.351183 12 1 0 -1.110594 -1.298601 -1.263047 13 1 0 -1.325835 2.147542 0.350419 14 1 0 -1.106574 1.307812 -1.257479 15 1 0 1.114085 1.296169 -1.262674 16 1 0 1.333067 2.145709 0.340415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440250 3.5743250 2.2824866 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2267797354 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000109 -0.000386 0.001779 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543077150 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0102 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 0.000017962 0.000832256 -0.000527237 2 6 -0.000617252 -0.000945817 -0.000122919 3 6 0.000922663 0.000034295 0.000695040 4 6 -0.000824629 0.000528963 -0.000521984 5 6 -0.000049142 -0.000919604 0.000313372 6 6 0.000506548 0.000552368 0.000152740 7 1 -0.000033234 0.000046389 -0.000042537 8 1 -0.000139423 -0.000000311 -0.000135382 9 1 0.000120730 -0.000040111 0.000047360 10 1 0.000150717 -0.000111028 0.000132551 11 1 0.000012185 0.000041754 0.000005658 12 1 -0.000077112 -0.000062192 -0.000087380 13 1 -0.000019039 -0.000020339 -0.000037260 14 1 -0.000055323 0.000090848 -0.000024302 15 1 0.000117147 -0.000028476 0.000150615 16 1 -0.000032795 0.000001005 0.000001667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945817 RMS 0.000369301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773704 RMS 0.000169430 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07796 0.00587 0.01438 0.01607 0.01928 Eigenvalues --- 0.02208 0.03302 0.04154 0.05205 0.05611 Eigenvalues --- 0.05983 0.06347 0.06450 0.06624 0.07054 Eigenvalues --- 0.07776 0.07919 0.08280 0.08329 0.08772 Eigenvalues --- 0.09541 0.09980 0.14397 0.14951 0.15146 Eigenvalues --- 0.16098 0.19325 0.28368 0.34420 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34442 Eigenvalues --- 0.34448 0.34598 0.36333 0.38521 0.38919 Eigenvalues --- 0.41369 0.455821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D21 A10 R5 1 0.59226 -0.57846 -0.14810 -0.14146 -0.13243 R1 D4 R13 D42 R10 1 0.13220 0.13187 0.12383 -0.12380 -0.12361 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06232 0.13220 0.00107 -0.07796 2 R2 -0.48706 -0.57846 0.00002 0.00587 3 R3 0.00361 0.00111 -0.00002 0.01438 4 R4 0.00239 0.00150 -0.00022 0.01607 5 R5 -0.06163 -0.13243 0.00025 0.01928 6 R6 -0.00010 -0.01028 -0.00012 0.02208 7 R7 0.60840 0.59226 -0.00016 0.03302 8 R8 -0.00550 -0.00111 0.00007 0.04154 9 R9 -0.00432 -0.00272 0.00002 0.05205 10 R10 -0.06456 -0.12361 0.00004 0.05611 11 R11 -0.00431 -0.00256 0.00004 0.05983 12 R12 -0.00551 -0.00078 -0.00002 0.06347 13 R13 0.05554 0.12383 -0.00001 0.06450 14 R14 -0.00009 -0.01088 0.00001 0.06624 15 R15 0.00239 0.00191 0.00031 0.07054 16 R16 0.00360 0.00442 -0.00006 0.07776 17 A1 0.15261 0.09680 0.00009 0.07919 18 A2 -0.05387 -0.05292 -0.00021 0.08280 19 A3 -0.01900 -0.01873 0.00003 0.08329 20 A4 0.04494 -0.02211 0.00006 0.08772 21 A5 -0.02535 0.07437 -0.00023 0.09541 22 A6 -0.02172 -0.00595 0.00002 0.09980 23 A7 -0.01471 0.03597 -0.00019 0.14397 24 A8 -0.00324 -0.02426 0.00003 0.14951 25 A9 0.00881 -0.02213 -0.00014 0.15146 26 A10 -0.08707 -0.14146 -0.00008 0.16098 27 A11 0.05493 0.03497 -0.00014 0.19325 28 A12 0.01121 0.02870 -0.00017 0.28368 29 A13 -0.05718 0.06604 -0.00001 0.34420 30 A14 -0.02767 -0.05630 0.00003 0.34434 31 A15 0.02255 0.00550 0.00000 0.34437 32 A16 -0.10205 -0.08124 -0.00001 0.34437 33 A17 -0.02385 -0.07691 0.00001 0.34440 34 A18 -0.06854 0.06099 0.00001 0.34441 35 A19 0.03546 0.00642 -0.00001 0.34442 36 A20 0.05095 0.04496 0.00005 0.34448 37 A21 0.01460 -0.00350 -0.00003 0.34598 38 A22 0.00187 0.02961 -0.00008 0.36333 39 A23 0.00720 -0.01924 -0.00081 0.38521 40 A24 0.01416 -0.02220 -0.00012 0.38919 41 A25 0.06395 0.09063 0.00009 0.41369 42 A26 -0.01364 0.07817 0.00045 0.45582 43 A27 0.07267 0.01602 0.000001000.00000 44 A28 -0.00045 -0.03154 0.000001000.00000 45 A29 -0.04834 -0.04323 0.000001000.00000 46 A30 -0.01694 -0.02314 0.000001000.00000 47 D1 0.00123 0.08039 0.000001000.00000 48 D2 0.02637 0.11684 0.000001000.00000 49 D3 0.14015 0.09542 0.000001000.00000 50 D4 0.16529 0.13187 0.000001000.00000 51 D5 -0.05311 -0.05945 0.000001000.00000 52 D6 -0.02797 -0.02300 0.000001000.00000 53 D7 0.01064 -0.00502 0.000001000.00000 54 D8 0.00480 -0.00976 0.000001000.00000 55 D9 0.01697 -0.00690 0.000001000.00000 56 D10 -0.01574 0.02204 0.000001000.00000 57 D11 -0.02158 0.01730 0.000001000.00000 58 D12 -0.00941 0.02016 0.000001000.00000 59 D13 0.00760 0.01258 0.000001000.00000 60 D14 0.00176 0.00784 0.000001000.00000 61 D15 0.01393 0.01070 0.000001000.00000 62 D16 0.11684 0.03039 0.000001000.00000 63 D17 0.22374 0.03173 0.000001000.00000 64 D18 0.03588 -0.11121 0.000001000.00000 65 D19 0.08922 -0.00650 0.000001000.00000 66 D20 0.19612 -0.00516 0.000001000.00000 67 D21 0.00827 -0.14810 0.000001000.00000 68 D22 -0.01840 0.01427 0.000001000.00000 69 D23 -0.00352 -0.01288 0.000001000.00000 70 D24 -0.00167 -0.02807 0.000001000.00000 71 D25 -0.02029 0.02170 0.000001000.00000 72 D26 -0.00540 -0.00545 0.000001000.00000 73 D27 -0.00355 -0.02063 0.000001000.00000 74 D28 -0.00965 0.02080 0.000001000.00000 75 D29 0.00524 -0.00635 0.000001000.00000 76 D30 0.00708 -0.02153 0.000001000.00000 77 D31 -0.00551 -0.07116 0.000001000.00000 78 D32 -0.07735 -0.03080 0.000001000.00000 79 D33 0.07192 0.06627 0.000001000.00000 80 D34 0.00008 0.10663 0.000001000.00000 81 D35 -0.13943 -0.03072 0.000001000.00000 82 D36 -0.21128 0.00965 0.000001000.00000 83 D37 -0.07714 -0.02069 0.000001000.00000 84 D38 -0.05544 0.11569 0.000001000.00000 85 D39 -0.18989 -0.08405 0.000001000.00000 86 D40 -0.00674 -0.06044 0.000001000.00000 87 D41 0.01497 0.07594 0.000001000.00000 88 D42 -0.11948 -0.12380 0.000001000.00000 RFO step: Lambda0=1.468015985D-05 Lambda=-1.35644030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220693 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00077 0.00000 -0.00083 -0.00083 2.63366 R2 4.14446 -0.00070 0.00000 0.01288 0.01287 4.15734 R3 2.05436 0.00001 0.00000 -0.00010 -0.00010 2.05426 R4 2.05410 0.00000 0.00000 -0.00010 -0.00010 2.05400 R5 2.63211 -0.00039 0.00000 0.00081 0.00081 2.63292 R6 2.06212 -0.00004 0.00000 0.00000 0.00000 2.06212 R7 4.16979 0.00051 0.00000 -0.00213 -0.00213 4.16766 R8 2.05418 0.00001 0.00000 -0.00007 -0.00007 2.05411 R9 2.05379 -0.00002 0.00000 -0.00004 -0.00004 2.05375 R10 2.63183 -0.00040 0.00000 0.00068 0.00068 2.63251 R11 2.05395 -0.00003 0.00000 -0.00012 -0.00012 2.05383 R12 2.05409 0.00002 0.00000 -0.00007 -0.00007 2.05402 R13 2.63496 0.00060 0.00000 -0.00120 -0.00120 2.63376 R14 2.06220 -0.00006 0.00000 -0.00005 -0.00005 2.06215 R15 2.05417 -0.00001 0.00000 -0.00017 -0.00017 2.05400 R16 2.05429 0.00003 0.00000 -0.00010 -0.00010 2.05419 A1 1.81253 0.00001 0.00000 -0.00286 -0.00287 1.80966 A2 2.08649 0.00008 0.00000 0.00221 0.00220 2.08870 A3 2.07433 -0.00005 0.00000 0.00048 0.00047 2.07480 A4 1.78275 -0.00018 0.00000 -0.00254 -0.00254 1.78022 A5 1.58460 0.00007 0.00000 -0.00194 -0.00194 1.58266 A6 1.99418 0.00002 0.00000 0.00118 0.00117 1.99535 A7 2.13379 0.00001 0.00000 -0.00050 -0.00050 2.13329 A8 2.04371 0.00003 0.00000 0.00086 0.00086 2.04458 A9 2.04436 -0.00001 0.00000 0.00039 0.00039 2.04475 A10 1.80949 -0.00025 0.00000 -0.00068 -0.00068 1.80881 A11 2.08876 0.00006 0.00000 0.00072 0.00072 2.08948 A12 2.07686 0.00001 0.00000 -0.00031 -0.00031 2.07655 A13 1.78216 0.00001 0.00000 -0.00353 -0.00353 1.77863 A14 1.57430 0.00011 0.00000 0.00249 0.00249 1.57679 A15 1.99651 0.00000 0.00000 0.00054 0.00054 1.99704 A16 1.80598 -0.00003 0.00000 -0.00052 -0.00052 1.80546 A17 1.58029 -0.00007 0.00000 0.00081 0.00081 1.58110 A18 1.77865 -0.00001 0.00000 -0.00270 -0.00270 1.77595 A19 2.07569 0.00001 0.00000 0.00045 0.00045 2.07614 A20 2.09022 0.00002 0.00000 0.00020 0.00020 2.09042 A21 1.99692 0.00002 0.00000 0.00065 0.00065 1.99756 A22 2.13309 -0.00001 0.00000 0.00022 0.00021 2.13330 A23 2.04423 0.00001 0.00000 0.00040 0.00040 2.04463 A24 2.04404 0.00003 0.00000 0.00052 0.00052 2.04456 A25 1.81233 -0.00002 0.00000 -0.00387 -0.00388 1.80846 A26 1.58730 -0.00007 0.00000 -0.00341 -0.00341 1.58388 A27 1.78156 -0.00005 0.00000 -0.00206 -0.00206 1.77951 A28 2.07381 0.00002 0.00000 0.00144 0.00142 2.07523 A29 2.08641 0.00003 0.00000 0.00191 0.00190 2.08831 A30 1.99416 0.00002 0.00000 0.00162 0.00161 1.99576 D1 1.11362 0.00024 0.00000 0.00312 0.00312 1.11674 D2 -1.64807 0.00017 0.00000 0.00079 0.00079 -1.64728 D3 3.08378 0.00007 0.00000 -0.00101 -0.00102 3.08276 D4 0.32209 0.00000 0.00000 -0.00335 -0.00335 0.31874 D5 -0.60982 0.00017 0.00000 0.00698 0.00698 -0.60284 D6 2.91167 0.00010 0.00000 0.00465 0.00465 2.91632 D7 -0.00382 0.00002 0.00000 0.00087 0.00087 -0.00296 D8 -2.09893 0.00003 0.00000 0.00100 0.00099 -2.09793 D9 2.17592 0.00003 0.00000 0.00040 0.00040 2.17633 D10 -2.18428 0.00001 0.00000 0.00079 0.00078 -2.18350 D11 2.00380 0.00001 0.00000 0.00091 0.00091 2.00471 D12 -0.00454 0.00001 0.00000 0.00032 0.00032 -0.00422 D13 2.09106 -0.00001 0.00000 0.00034 0.00034 2.09140 D14 -0.00404 -0.00001 0.00000 0.00047 0.00047 -0.00358 D15 -2.01238 -0.00001 0.00000 -0.00012 -0.00012 -2.01250 D16 -1.10688 -0.00015 0.00000 -0.00534 -0.00534 -1.11223 D17 -3.07525 -0.00001 0.00000 -0.00079 -0.00078 -3.07603 D18 0.60334 -0.00016 0.00000 -0.00289 -0.00289 0.60045 D19 1.65467 -0.00007 0.00000 -0.00291 -0.00291 1.65176 D20 -0.31369 0.00007 0.00000 0.00165 0.00165 -0.31204 D21 -2.91829 -0.00008 0.00000 -0.00046 -0.00046 -2.91875 D22 -0.00668 0.00005 0.00000 0.00139 0.00139 -0.00529 D23 2.08737 0.00004 0.00000 0.00201 0.00201 2.08939 D24 -2.18665 0.00004 0.00000 0.00257 0.00257 -2.18408 D25 2.17473 0.00001 0.00000 0.00033 0.00033 2.17506 D26 -2.01440 0.00000 0.00000 0.00095 0.00095 -2.01345 D27 -0.00524 0.00000 0.00000 0.00151 0.00151 -0.00373 D28 -2.10078 0.00004 0.00000 0.00111 0.00111 -2.09967 D29 -0.00672 0.00003 0.00000 0.00173 0.00173 -0.00499 D30 2.00244 0.00003 0.00000 0.00229 0.00229 2.00472 D31 1.11609 0.00009 0.00000 0.00470 0.00470 1.12079 D32 -1.64404 0.00000 0.00000 0.00124 0.00124 -1.64280 D33 -0.59879 0.00018 0.00000 0.00390 0.00390 -0.59489 D34 2.92427 0.00010 0.00000 0.00044 0.00044 2.92470 D35 3.07825 0.00007 0.00000 0.00105 0.00105 3.07929 D36 0.31812 -0.00002 0.00000 -0.00242 -0.00242 0.31570 D37 -1.11400 -0.00013 0.00000 -0.00419 -0.00419 -1.11819 D38 0.61236 -0.00021 0.00000 -0.01007 -0.01008 0.60229 D39 -3.08247 -0.00006 0.00000 0.00022 0.00022 -3.08225 D40 1.64617 -0.00004 0.00000 -0.00075 -0.00075 1.64542 D41 -2.91065 -0.00013 0.00000 -0.00664 -0.00664 -2.91729 D42 -0.32230 0.00002 0.00000 0.00365 0.00366 -0.31864 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.007721 0.001800 NO RMS Displacement 0.002208 0.001200 NO Predicted change in Energy= 5.570950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925572 2.397049 1.407648 2 6 0 0.679771 1.077786 1.783740 3 6 0 0.758341 0.020497 0.879749 4 6 0 -0.841368 0.459100 -0.573691 5 6 0 -1.397998 1.643106 -0.095234 6 6 0 -0.675577 2.833540 -0.036534 7 1 0 0.799031 3.196128 2.133720 8 1 0 0.084855 0.919527 2.684745 9 1 0 -2.268170 1.556109 0.557482 10 1 0 0.059201 3.040824 -0.810196 11 1 0 -1.133371 3.719653 0.395739 12 1 0 1.680031 2.595215 0.650720 13 1 0 0.498966 -0.984622 1.202246 14 1 0 1.499527 0.060470 0.085915 15 1 0 -0.112378 0.507911 -1.378314 16 1 0 -1.422027 -0.459379 -0.547761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393671 0.000000 3 C 2.440213 1.393282 0.000000 4 C 3.286857 2.872998 2.205432 0.000000 5 C 2.868111 2.857841 2.869364 1.393065 0.000000 6 C 2.199969 2.869327 3.287690 2.440080 1.393726 7 H 1.087070 2.150367 3.414488 4.184771 3.493859 8 H 2.126230 1.091229 2.125993 3.418667 3.232755 9 H 3.410272 3.228445 3.409066 2.125734 1.091240 10 H 2.466551 3.311665 3.530876 2.744496 2.142012 11 H 2.648111 3.491918 4.182893 3.414127 2.150146 12 H 1.086930 2.141692 2.744292 3.524148 3.307147 13 H 3.414656 2.150431 1.086988 2.652316 3.490971 14 H 2.745178 2.142322 1.086797 2.464503 3.306540 15 H 3.522466 3.309206 2.468719 1.086842 2.141911 16 H 4.182586 3.495186 2.649919 1.086942 2.150768 6 7 8 9 10 6 C 0.000000 7 H 2.648763 0.000000 8 H 3.412780 2.448793 0.000000 9 H 2.126274 3.818627 3.235307 0.000000 10 H 1.086930 3.039426 4.088419 3.080841 0.000000 11 H 1.087029 2.651195 3.816324 2.448440 1.826832 12 H 2.465361 1.826622 3.080548 4.083715 2.227090 13 H 4.182402 4.293757 2.448483 3.811571 4.521894 14 H 3.526470 3.810059 3.081102 4.081036 3.429295 15 H 2.743377 4.515701 4.088615 3.081146 2.601508 16 H 3.414946 5.048383 3.823764 2.449430 3.809768 11 12 13 14 15 11 H 0.000000 12 H 3.040495 0.000000 13 H 5.044322 3.809767 0.000000 14 H 4.518602 2.603174 1.827440 0.000000 15 H 3.808540 3.418559 3.043138 2.223153 0.000000 16 H 4.293929 4.515492 2.651154 3.034348 1.827744 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 -1.100155 -1.219117 -0.178944 2 6 0 -1.430023 0.000127 0.410081 3 6 0 -1.101349 1.221094 -0.175108 4 6 0 1.104079 1.219075 -0.178654 5 6 0 1.427817 -0.000174 0.412324 6 6 0 1.099809 -1.220998 -0.174593 7 1 0 -1.327969 -2.146679 0.340142 8 1 0 -1.622037 -0.001672 1.484282 9 1 0 1.613267 0.001385 1.487690 10 1 0 1.116107 -1.304149 -1.258215 11 1 0 1.323210 -2.146850 0.349354 12 1 0 -1.110971 -1.298370 -1.262927 13 1 0 -1.323949 2.147067 0.348882 14 1 0 -1.109526 1.304801 -1.258646 15 1 0 1.113611 1.297354 -1.262632 16 1 0 1.327195 2.147069 0.341430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429584 3.5724781 2.2823191 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2048900920 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000051 -0.000488 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543075640 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0102 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 0.000121947 0.000395925 -0.000178108 2 6 -0.000236426 -0.000523001 -0.000082384 3 6 0.000356880 0.000077280 0.000365599 4 6 -0.000374064 0.000251601 0.000019380 5 6 -0.000092827 -0.000426562 -0.000066959 6 6 0.000223069 0.000263847 0.000133472 7 1 0.000000321 -0.000028408 0.000016155 8 1 -0.000129992 0.000026400 -0.000155472 9 1 0.000123286 -0.000031182 0.000032290 10 1 0.000075581 -0.000079159 0.000070271 11 1 -0.000021862 0.000015548 -0.000034086 12 1 -0.000092886 -0.000025470 -0.000097155 13 1 0.000122760 -0.000018347 0.000057964 14 1 -0.000010330 0.000055467 -0.000010231 15 1 0.000032736 0.000002222 0.000046623 16 1 -0.000098191 0.000043840 -0.000117358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523001 RMS 0.000176223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331960 RMS 0.000090756 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 0.00314 0.00677 0.01443 0.01890 Eigenvalues --- 0.02211 0.03302 0.04178 0.05207 0.05633 Eigenvalues --- 0.05995 0.06351 0.06443 0.06609 0.07036 Eigenvalues --- 0.07765 0.07922 0.08282 0.08324 0.08761 Eigenvalues --- 0.09458 0.09965 0.14378 0.14961 0.15143 Eigenvalues --- 0.16056 0.19302 0.28369 0.34419 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34442 Eigenvalues --- 0.34448 0.34598 0.36343 0.38360 0.38914 Eigenvalues --- 0.41363 0.455901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D18 A10 1 0.64615 -0.48723 -0.18766 -0.16977 -0.15606 D34 D33 D2 R5 R1 1 0.14599 0.13993 0.13562 -0.12902 0.12460 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06225 0.12460 0.00057 -0.06836 2 R2 -0.48639 -0.48723 0.00013 0.00314 3 R3 0.00359 0.00041 0.00004 0.00677 4 R4 0.00236 0.00071 0.00000 0.01443 5 R5 -0.06166 -0.12902 -0.00006 0.01890 6 R6 -0.00010 -0.00845 0.00006 0.02211 7 R7 0.60798 0.64615 -0.00006 0.03302 8 R8 -0.00553 -0.00275 0.00000 0.04178 9 R9 -0.00435 -0.00429 0.00002 0.05207 10 R10 -0.06470 -0.12245 0.00001 0.05633 11 R11 -0.00434 -0.00406 0.00009 0.05995 12 R12 -0.00554 -0.00273 -0.00002 0.06351 13 R13 0.05549 0.11550 -0.00001 0.06443 14 R14 -0.00010 -0.00888 0.00002 0.06609 15 R15 0.00236 0.00105 -0.00024 0.07036 16 R16 0.00358 0.00321 -0.00001 0.07765 17 A1 0.15301 0.07891 0.00008 0.07922 18 A2 -0.05310 -0.04019 -0.00015 0.08282 19 A3 -0.01845 -0.01267 0.00004 0.08324 20 A4 0.04446 -0.05030 0.00004 0.08761 21 A5 -0.02599 0.06943 -0.00014 0.09458 22 A6 -0.02135 0.00326 -0.00005 0.09965 23 A7 -0.01482 0.03097 0.00005 0.14378 24 A8 -0.00330 -0.01748 0.00002 0.14961 25 A9 0.00892 -0.01804 0.00000 0.15143 26 A10 -0.08662 -0.15606 -0.00010 0.16056 27 A11 0.05463 0.05151 -0.00009 0.19302 28 A12 0.01134 0.03534 0.00002 0.28369 29 A13 -0.05747 0.01823 -0.00001 0.34419 30 A14 -0.02813 -0.06309 0.00001 0.34434 31 A15 0.02255 0.01767 0.00000 0.34437 32 A16 -0.10165 -0.10221 -0.00002 0.34437 33 A17 -0.02428 -0.09122 -0.00001 0.34440 34 A18 -0.06892 0.01773 0.00001 0.34441 35 A19 0.03551 0.01927 0.00000 0.34442 36 A20 0.05066 0.05999 0.00001 0.34448 37 A21 0.01450 0.00884 -0.00003 0.34598 38 A22 0.00176 0.03481 -0.00013 0.36343 39 A23 0.00717 -0.01541 -0.00045 0.38360 40 A24 0.01413 -0.01982 0.00002 0.38914 41 A25 0.06395 0.06045 0.00007 0.41363 42 A26 -0.01442 0.06078 0.00003 0.45590 43 A27 0.07243 -0.00527 0.000001000.00000 44 A28 0.00017 -0.01763 0.000001000.00000 45 A29 -0.04776 -0.03135 0.000001000.00000 46 A30 -0.01643 -0.01073 0.000001000.00000 47 D1 0.00051 0.11761 0.000001000.00000 48 D2 0.02599 0.13562 0.000001000.00000 49 D3 0.13971 0.09104 0.000001000.00000 50 D4 0.16519 0.10905 0.000001000.00000 51 D5 -0.05344 -0.00762 0.000001000.00000 52 D6 -0.02796 0.01040 0.000001000.00000 53 D7 0.01077 -0.00230 0.000001000.00000 54 D8 0.00482 -0.01080 0.000001000.00000 55 D9 0.01694 -0.01375 0.000001000.00000 56 D10 -0.01551 0.03105 0.000001000.00000 57 D11 -0.02147 0.02255 0.000001000.00000 58 D12 -0.00934 0.01960 0.000001000.00000 59 D13 0.00769 0.01669 0.000001000.00000 60 D14 0.00173 0.00818 0.000001000.00000 61 D15 0.01386 0.00523 0.000001000.00000 62 D16 0.11777 -0.01354 0.000001000.00000 63 D17 0.22485 0.04999 0.000001000.00000 64 D18 0.03655 -0.16977 0.000001000.00000 65 D19 0.08980 -0.03144 0.000001000.00000 66 D20 0.19688 0.03209 0.000001000.00000 67 D21 0.00859 -0.18766 0.000001000.00000 68 D22 -0.01831 0.02177 0.000001000.00000 69 D23 -0.00351 0.00073 0.000001000.00000 70 D24 -0.00184 -0.00966 0.000001000.00000 71 D25 -0.01987 0.02065 0.000001000.00000 72 D26 -0.00508 -0.00039 0.000001000.00000 73 D27 -0.00340 -0.01078 0.000001000.00000 74 D28 -0.00938 0.02587 0.000001000.00000 75 D29 0.00541 0.00483 0.000001000.00000 76 D30 0.00709 -0.00557 0.000001000.00000 77 D31 -0.00590 -0.02289 0.000001000.00000 78 D32 -0.07791 -0.01683 0.000001000.00000 79 D33 0.07187 0.13993 0.000001000.00000 80 D34 -0.00013 0.14599 0.000001000.00000 81 D35 -0.14005 -0.04432 0.000001000.00000 82 D36 -0.21206 -0.03825 0.000001000.00000 83 D37 -0.07677 -0.07013 0.000001000.00000 84 D38 -0.05581 0.03228 0.000001000.00000 85 D39 -0.18963 -0.09123 0.000001000.00000 86 D40 -0.00618 -0.07530 0.000001000.00000 87 D41 0.01477 0.02711 0.000001000.00000 88 D42 -0.11904 -0.09639 0.000001000.00000 RFO step: Lambda0=4.806800141D-06 Lambda=-8.18391798D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406874 RMS(Int)= 0.00001418 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 0.00033 0.00000 -0.00132 -0.00132 2.63234 R2 4.15734 -0.00028 0.00000 0.01747 0.01747 4.17481 R3 2.05426 -0.00001 0.00000 -0.00028 -0.00028 2.05399 R4 2.05400 0.00000 0.00000 -0.00010 -0.00010 2.05390 R5 2.63292 -0.00030 0.00000 0.00028 0.00028 2.63320 R6 2.06212 -0.00006 0.00000 -0.00014 -0.00014 2.06198 R7 4.16766 0.00033 0.00000 -0.00329 -0.00329 4.16437 R8 2.05411 0.00000 0.00000 -0.00011 -0.00011 2.05400 R9 2.05375 0.00000 0.00000 0.00000 0.00000 2.05374 R10 2.63251 -0.00028 0.00000 0.00068 0.00068 2.63320 R11 2.05383 -0.00001 0.00000 -0.00014 -0.00014 2.05369 R12 2.05402 0.00001 0.00000 -0.00003 -0.00003 2.05399 R13 2.63376 0.00026 0.00000 -0.00171 -0.00171 2.63205 R14 2.06215 -0.00008 0.00000 -0.00027 -0.00027 2.06187 R15 2.05400 -0.00001 0.00000 -0.00023 -0.00023 2.05377 R16 2.05419 0.00001 0.00000 -0.00017 -0.00017 2.05401 A1 1.80966 0.00001 0.00000 -0.00488 -0.00489 1.80477 A2 2.08870 0.00001 0.00000 0.00187 0.00184 2.09054 A3 2.07480 -0.00001 0.00000 0.00153 0.00151 2.07631 A4 1.78022 -0.00005 0.00000 -0.00416 -0.00416 1.77606 A5 1.58266 -0.00001 0.00000 -0.00199 -0.00199 1.58067 A6 1.99535 0.00003 0.00000 0.00248 0.00246 1.99781 A7 2.13329 0.00005 0.00000 -0.00043 -0.00044 2.13285 A8 2.04458 -0.00001 0.00000 0.00047 0.00047 2.04505 A9 2.04475 -0.00003 0.00000 -0.00009 -0.00009 2.04466 A10 1.80881 -0.00014 0.00000 -0.00217 -0.00218 1.80663 A11 2.08948 -0.00001 0.00000 0.00060 0.00060 2.09008 A12 2.07655 0.00000 0.00000 -0.00107 -0.00107 2.07549 A13 1.77863 0.00010 0.00000 -0.00152 -0.00152 1.77711 A14 1.57679 0.00007 0.00000 0.00394 0.00395 1.58073 A15 1.99704 0.00000 0.00000 0.00046 0.00046 1.99751 A16 1.80546 0.00002 0.00000 0.00088 0.00088 1.80633 A17 1.58110 -0.00005 0.00000 -0.00015 -0.00014 1.58096 A18 1.77595 0.00010 0.00000 0.00046 0.00046 1.77641 A19 2.07614 -0.00001 0.00000 -0.00075 -0.00075 2.07540 A20 2.09042 -0.00003 0.00000 0.00011 0.00011 2.09053 A21 1.99756 0.00001 0.00000 -0.00003 -0.00003 1.99754 A22 2.13330 0.00002 0.00000 -0.00023 -0.00023 2.13307 A23 2.04463 -0.00002 0.00000 0.00022 0.00022 2.04485 A24 2.04456 0.00001 0.00000 0.00029 0.00030 2.04485 A25 1.80846 0.00001 0.00000 -0.00416 -0.00416 1.80430 A26 1.58388 -0.00007 0.00000 -0.00441 -0.00441 1.57948 A27 1.77951 0.00002 0.00000 -0.00324 -0.00323 1.77627 A28 2.07523 0.00001 0.00000 0.00149 0.00147 2.07670 A29 2.08831 -0.00001 0.00000 0.00245 0.00242 2.09073 A30 1.99576 0.00002 0.00000 0.00221 0.00218 1.99795 D1 1.11674 0.00011 0.00000 0.00527 0.00526 1.12200 D2 -1.64728 0.00009 0.00000 0.00543 0.00543 -1.64185 D3 3.08276 0.00006 0.00000 -0.00254 -0.00255 3.08021 D4 0.31874 0.00003 0.00000 -0.00237 -0.00238 0.31636 D5 -0.60284 0.00013 0.00000 0.01003 0.01004 -0.59281 D6 2.91632 0.00010 0.00000 0.01020 0.01021 2.92653 D7 -0.00296 0.00002 0.00000 0.00282 0.00282 -0.00013 D8 -2.09793 0.00002 0.00000 0.00318 0.00318 -2.09476 D9 2.17633 0.00001 0.00000 0.00233 0.00234 2.17866 D10 -2.18350 0.00002 0.00000 0.00469 0.00468 -2.17882 D11 2.00471 0.00003 0.00000 0.00504 0.00504 2.00974 D12 -0.00422 0.00002 0.00000 0.00420 0.00420 -0.00002 D13 2.09140 0.00000 0.00000 0.00309 0.00309 2.09449 D14 -0.00358 0.00001 0.00000 0.00344 0.00344 -0.00013 D15 -2.01250 0.00000 0.00000 0.00260 0.00261 -2.00990 D16 -1.11223 -0.00007 0.00000 -0.01049 -0.01049 -1.12272 D17 -3.07603 -0.00009 0.00000 -0.00733 -0.00732 -3.08336 D18 0.60045 -0.00007 0.00000 -0.00744 -0.00745 0.59300 D19 1.65176 -0.00004 0.00000 -0.01055 -0.01055 1.64121 D20 -0.31204 -0.00006 0.00000 -0.00738 -0.00738 -0.31942 D21 -2.91875 -0.00004 0.00000 -0.00750 -0.00750 -2.92625 D22 -0.00529 0.00003 0.00000 0.00503 0.00503 -0.00026 D23 2.08939 0.00001 0.00000 0.00435 0.00435 2.09373 D24 -2.18408 0.00001 0.00000 0.00434 0.00433 -2.17975 D25 2.17506 0.00001 0.00000 0.00410 0.00410 2.17916 D26 -2.01345 -0.00001 0.00000 0.00342 0.00342 -2.01003 D27 -0.00373 0.00000 0.00000 0.00341 0.00341 -0.00033 D28 -2.09967 0.00004 0.00000 0.00534 0.00534 -2.09433 D29 -0.00499 0.00001 0.00000 0.00466 0.00466 -0.00034 D30 2.00472 0.00002 0.00000 0.00465 0.00465 2.00937 D31 1.12079 -0.00002 0.00000 0.00287 0.00286 1.12365 D32 -1.64280 -0.00003 0.00000 0.00195 0.00195 -1.64086 D33 -0.59489 0.00003 0.00000 0.00275 0.00275 -0.59214 D34 2.92470 0.00003 0.00000 0.00184 0.00184 2.92654 D35 3.07929 0.00011 0.00000 0.00413 0.00413 3.08342 D36 0.31570 0.00010 0.00000 0.00321 0.00321 0.31891 D37 -1.11819 0.00000 0.00000 -0.00425 -0.00425 -1.12243 D38 0.60229 -0.00008 0.00000 -0.01148 -0.01149 0.59080 D39 -3.08225 -0.00003 0.00000 0.00157 0.00158 -3.08067 D40 1.64542 0.00000 0.00000 -0.00335 -0.00335 1.64207 D41 -2.91729 -0.00007 0.00000 -0.01058 -0.01058 -2.92787 D42 -0.31864 -0.00003 0.00000 0.00247 0.00248 -0.31616 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.018000 0.001800 NO RMS Displacement 0.004071 0.001200 NO Predicted change in Energy=-1.695091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928936 2.395930 1.410957 2 6 0 0.677302 1.077355 1.782993 3 6 0 0.760127 0.021544 0.877425 4 6 0 -0.842198 0.458576 -0.570956 5 6 0 -1.398442 1.643333 -0.092855 6 6 0 -0.677679 2.834023 -0.040763 7 1 0 0.797266 3.195676 2.135162 8 1 0 0.075330 0.918660 2.679130 9 1 0 -2.265872 1.557071 0.563356 10 1 0 0.061147 3.036585 -0.811645 11 1 0 -1.131746 3.721640 0.392122 12 1 0 1.682459 2.594364 0.653247 13 1 0 0.502739 -0.984868 1.197275 14 1 0 1.502969 0.065621 0.085362 15 1 0 -0.115219 0.507342 -1.377297 16 1 0 -1.422709 -0.459935 -0.543539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392972 0.000000 3 C 2.439439 1.393431 0.000000 4 C 3.289109 2.869294 2.203690 0.000000 5 C 2.871331 2.854444 2.868983 1.393427 0.000000 6 C 2.209215 2.871923 3.289437 2.439452 1.392823 7 H 1.086924 2.150744 3.414440 4.183616 3.492129 8 H 2.125848 1.091153 2.126007 3.408313 3.221964 9 H 3.410119 3.221788 3.407807 2.126077 1.091095 10 H 2.470518 3.309135 3.525905 2.742279 2.142011 11 H 2.653666 3.492767 4.183948 3.414521 2.150742 12 H 1.086875 2.141958 2.742327 3.526210 3.309543 13 H 3.414249 2.150883 1.086930 2.649345 3.490897 14 H 2.741725 2.141794 1.086794 2.466774 3.307434 15 H 3.525817 3.307633 2.466982 1.086766 2.141712 16 H 4.184048 3.490853 2.648723 1.086925 2.151149 6 7 8 9 10 6 C 0.000000 7 H 2.653471 0.000000 8 H 3.410785 2.449876 0.000000 9 H 2.125542 3.812928 3.219518 0.000000 10 H 1.086809 3.041522 4.083052 3.081332 0.000000 11 H 1.086937 2.652530 3.813677 2.449679 1.827937 12 H 2.471707 1.827899 3.081403 4.083305 2.229377 13 H 4.184502 4.294569 2.449896 3.811629 4.516951 14 H 3.526355 3.807485 3.081146 4.081307 3.422001 15 H 2.741556 4.516319 4.081677 3.081132 2.597718 16 H 3.414384 5.046506 3.811855 2.450398 3.807803 11 12 13 14 15 11 H 0.000000 12 H 3.042810 0.000000 13 H 5.046883 3.807703 0.000000 14 H 4.516891 2.597932 1.827659 0.000000 15 H 3.807347 3.422049 3.039240 2.225538 0.000000 16 H 4.294845 4.516980 2.648271 3.038309 1.827651 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 -1.103771 -1.220264 -0.177552 2 6 0 -1.427371 -0.000680 0.412591 3 6 0 -1.102436 1.219175 -0.177343 4 6 0 1.101254 1.220249 -0.177520 5 6 0 1.427072 0.000783 0.412719 6 6 0 1.105443 -1.219199 -0.177329 7 1 0 -1.324920 -2.147887 0.343996 8 1 0 -1.610045 -0.000548 1.488344 9 1 0 1.609472 0.001059 1.488460 10 1 0 1.115023 -1.298797 -1.261177 11 1 0 1.327610 -2.146567 0.344265 12 1 0 -1.114354 -1.299731 -1.261466 13 1 0 -1.325509 2.146682 0.343603 14 1 0 -1.113362 1.298200 -1.261205 15 1 0 1.112175 1.298919 -1.261381 16 1 0 1.322761 2.148275 0.343161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429573 3.5700961 2.2825221 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1966029670 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000374 -0.000557 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543077617 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0102 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 0.000056211 -0.000152153 0.000281124 2 6 0.000124401 0.000290325 0.000021488 3 6 -0.000275695 -0.000097556 -0.000260991 4 6 0.000273296 -0.000243214 0.000281662 5 6 -0.000033756 0.000241649 -0.000127168 6 6 -0.000164220 -0.000017340 0.000024410 7 1 0.000095871 -0.000020414 0.000059377 8 1 0.000062979 0.000015860 0.000006410 9 1 -0.000041769 0.000011723 -0.000045040 10 1 0.000003245 -0.000012152 -0.000006119 11 1 -0.000061013 0.000006682 -0.000086406 12 1 -0.000081609 0.000003985 -0.000038110 13 1 0.000092098 -0.000026238 0.000056653 14 1 0.000098115 -0.000043278 0.000041942 15 1 -0.000049577 -0.000003273 -0.000114824 16 1 -0.000098578 0.000045395 -0.000094408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290325 RMS 0.000127377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264997 RMS 0.000067720 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06595 0.00479 0.00922 0.01447 0.01850 Eigenvalues --- 0.02199 0.03382 0.04203 0.05208 0.05652 Eigenvalues --- 0.05870 0.06355 0.06434 0.06593 0.06892 Eigenvalues --- 0.07759 0.07910 0.08212 0.08315 0.08750 Eigenvalues --- 0.09446 0.09933 0.14321 0.14962 0.15131 Eigenvalues --- 0.16013 0.19281 0.28350 0.34417 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34442 Eigenvalues --- 0.34448 0.34598 0.36301 0.38434 0.38909 Eigenvalues --- 0.41354 0.455971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D21 A10 D18 1 0.63555 -0.52574 -0.15389 -0.14416 -0.14325 D33 D34 R5 R1 R10 1 0.13057 0.12856 -0.12739 0.12603 -0.12226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06211 0.12603 -0.00033 -0.06595 2 R2 -0.48580 -0.52574 -0.00001 0.00479 3 R3 0.00353 0.00125 -0.00010 0.00922 4 R4 0.00232 0.00156 -0.00002 0.01447 5 R5 -0.06181 -0.12739 -0.00004 0.01850 6 R6 -0.00012 -0.00671 0.00002 0.02199 7 R7 0.60729 0.63555 0.00002 0.03382 8 R8 -0.00559 -0.00271 -0.00004 0.04203 9 R9 -0.00439 -0.00519 0.00003 0.05208 10 R10 -0.06507 -0.12226 -0.00001 0.05652 11 R11 -0.00440 -0.00464 0.00016 0.05870 12 R12 -0.00559 -0.00287 -0.00001 0.06355 13 R13 0.05544 0.11717 -0.00003 0.06434 14 R14 -0.00013 -0.00715 -0.00004 0.06593 15 R15 0.00231 0.00184 -0.00004 0.06892 16 R16 0.00353 0.00379 0.00002 0.07759 17 A1 0.15398 0.09050 0.00001 0.07910 18 A2 -0.05190 -0.04133 -0.00001 0.08212 19 A3 -0.01769 -0.01722 0.00001 0.08315 20 A4 0.04385 -0.04108 0.00002 0.08750 21 A5 -0.02727 0.07634 -0.00002 0.09446 22 A6 -0.02078 -0.00457 -0.00008 0.09933 23 A7 -0.01522 0.02913 0.00018 0.14321 24 A8 -0.00341 -0.01498 0.00004 0.14962 25 A9 0.00903 -0.01646 0.00008 0.15131 26 A10 -0.08565 -0.14416 -0.00008 0.16013 27 A11 0.05440 0.05013 0.00002 0.19281 28 A12 0.01155 0.03723 0.00029 0.28350 29 A13 -0.05771 0.01543 0.00004 0.34417 30 A14 -0.02928 -0.07090 -0.00003 0.34434 31 A15 0.02275 0.01603 0.00000 0.34437 32 A16 -0.10070 -0.10612 0.00002 0.34437 33 A17 -0.02551 -0.08491 -0.00004 0.34440 34 A18 -0.06925 0.00846 0.00000 0.34441 35 A19 0.03569 0.02341 -0.00003 0.34442 36 A20 0.05097 0.05974 -0.00002 0.34448 37 A21 0.01452 0.00905 0.00002 0.34598 38 A22 0.00160 0.03401 -0.00014 0.36301 39 A23 0.00711 -0.01372 0.00029 0.38434 40 A24 0.01422 -0.01815 -0.00003 0.38909 41 A25 0.06437 0.06800 0.00004 0.41354 42 A26 -0.01595 0.07290 -0.00004 0.45597 43 A27 0.07217 -0.00224 0.000001000.00000 44 A28 0.00107 -0.01924 0.000001000.00000 45 A29 -0.04716 -0.03520 0.000001000.00000 46 A30 -0.01575 -0.01533 0.000001000.00000 47 D1 -0.00108 0.09698 0.000001000.00000 48 D2 0.02554 0.10792 0.000001000.00000 49 D3 0.13850 0.08998 0.000001000.00000 50 D4 0.16512 0.10091 0.000001000.00000 51 D5 -0.05446 -0.04186 0.000001000.00000 52 D6 -0.02784 -0.03093 0.000001000.00000 53 D7 0.01117 -0.00382 0.000001000.00000 54 D8 0.00503 -0.01426 0.000001000.00000 55 D9 0.01720 -0.01535 0.000001000.00000 56 D10 -0.01488 0.02199 0.000001000.00000 57 D11 -0.02102 0.01155 0.000001000.00000 58 D12 -0.00886 0.01046 0.000001000.00000 59 D13 0.00809 0.01323 0.000001000.00000 60 D14 0.00195 0.00280 0.000001000.00000 61 D15 0.01412 0.00170 0.000001000.00000 62 D16 0.11973 0.01443 0.000001000.00000 63 D17 0.22656 0.07360 0.000001000.00000 64 D18 0.03788 -0.14325 0.000001000.00000 65 D19 0.09059 0.00379 0.000001000.00000 66 D20 0.19741 0.06297 0.000001000.00000 67 D21 0.00874 -0.15389 0.000001000.00000 68 D22 -0.01804 0.01026 0.000001000.00000 69 D23 -0.00328 -0.00537 0.000001000.00000 70 D24 -0.00192 -0.01512 0.000001000.00000 71 D25 -0.01907 0.01185 0.000001000.00000 72 D26 -0.00431 -0.00378 0.000001000.00000 73 D27 -0.00294 -0.01352 0.000001000.00000 74 D28 -0.00890 0.01328 0.000001000.00000 75 D29 0.00586 -0.00235 0.000001000.00000 76 D30 0.00723 -0.01209 0.000001000.00000 77 D31 -0.00722 -0.02562 0.000001000.00000 78 D32 -0.07904 -0.02764 0.000001000.00000 79 D33 0.07125 0.13057 0.000001000.00000 80 D34 -0.00056 0.12856 0.000001000.00000 81 D35 -0.14103 -0.06158 0.000001000.00000 82 D36 -0.21285 -0.06359 0.000001000.00000 83 D37 -0.07543 -0.06635 0.000001000.00000 84 D38 -0.05580 0.05441 0.000001000.00000 85 D39 -0.18872 -0.09492 0.000001000.00000 86 D40 -0.00506 -0.06344 0.000001000.00000 87 D41 0.01457 0.05732 0.000001000.00000 88 D42 -0.11835 -0.09201 0.000001000.00000 RFO step: Lambda0=1.663163277D-06 Lambda=-2.70224593D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121870 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 -0.00017 0.00000 0.00060 0.00060 2.63293 R2 4.17481 0.00026 0.00000 -0.00648 -0.00648 4.16833 R3 2.05399 0.00001 0.00000 0.00010 0.00010 2.05409 R4 2.05390 -0.00003 0.00000 -0.00003 -0.00003 2.05387 R5 2.63320 0.00023 0.00000 -0.00011 -0.00011 2.63309 R6 2.06198 -0.00003 0.00000 -0.00001 -0.00001 2.06197 R7 4.16437 -0.00002 0.00000 0.00174 0.00174 4.16611 R8 2.05400 0.00002 0.00000 0.00009 0.00009 2.05409 R9 2.05374 0.00003 0.00000 0.00010 0.00010 2.05384 R10 2.63320 0.00019 0.00000 -0.00013 -0.00013 2.63307 R11 2.05369 0.00005 0.00000 0.00017 0.00017 2.05386 R12 2.05399 0.00001 0.00000 0.00007 0.00007 2.05406 R13 2.63205 -0.00008 0.00000 0.00079 0.00079 2.63284 R14 2.06187 0.00001 0.00000 0.00008 0.00008 2.06195 R15 2.05377 0.00000 0.00000 0.00008 0.00008 2.05386 R16 2.05401 0.00000 0.00000 0.00006 0.00006 2.05408 A1 1.80477 -0.00001 0.00000 0.00159 0.00159 1.80636 A2 2.09054 -0.00002 0.00000 -0.00077 -0.00078 2.08976 A3 2.07631 0.00001 0.00000 -0.00049 -0.00050 2.07581 A4 1.77606 0.00012 0.00000 0.00199 0.00199 1.77805 A5 1.58067 -0.00010 0.00000 0.00007 0.00007 1.58074 A6 1.99781 0.00000 0.00000 -0.00063 -0.00063 1.99717 A7 2.13285 0.00010 0.00000 0.00041 0.00041 2.13327 A8 2.04505 -0.00007 0.00000 -0.00044 -0.00044 2.04461 A9 2.04466 -0.00002 0.00000 -0.00011 -0.00011 2.04455 A10 1.80663 0.00003 0.00000 0.00008 0.00008 1.80671 A11 2.09008 -0.00004 0.00000 -0.00030 -0.00030 2.08978 A12 2.07549 -0.00002 0.00000 0.00005 0.00005 2.07554 A13 1.77711 0.00009 0.00000 0.00171 0.00171 1.77882 A14 1.58073 0.00002 0.00000 -0.00053 -0.00053 1.58021 A15 1.99751 -0.00001 0.00000 -0.00042 -0.00042 1.99709 A16 1.80633 0.00003 0.00000 0.00016 0.00016 1.80650 A17 1.58096 0.00001 0.00000 -0.00011 -0.00011 1.58085 A18 1.77641 0.00013 0.00000 0.00174 0.00174 1.77815 A19 2.07540 0.00000 0.00000 -0.00002 -0.00002 2.07537 A20 2.09053 -0.00007 0.00000 -0.00046 -0.00046 2.09007 A21 1.99754 -0.00001 0.00000 -0.00044 -0.00044 1.99709 A22 2.13307 0.00007 0.00000 0.00018 0.00018 2.13325 A23 2.04485 -0.00003 0.00000 -0.00018 -0.00018 2.04467 A24 2.04485 -0.00004 0.00000 -0.00029 -0.00029 2.04456 A25 1.80430 0.00001 0.00000 0.00172 0.00172 1.80602 A26 1.57948 -0.00005 0.00000 0.00117 0.00117 1.58064 A27 1.77627 0.00011 0.00000 0.00169 0.00169 1.77796 A28 2.07670 -0.00001 0.00000 -0.00085 -0.00085 2.07584 A29 2.09073 -0.00003 0.00000 -0.00077 -0.00077 2.08996 A30 1.99795 0.00001 0.00000 -0.00074 -0.00074 1.99721 D1 1.12200 -0.00008 0.00000 -0.00183 -0.00183 1.12017 D2 -1.64185 -0.00009 0.00000 -0.00137 -0.00137 -1.64322 D3 3.08021 0.00005 0.00000 0.00141 0.00141 3.08162 D4 0.31636 0.00004 0.00000 0.00187 0.00187 0.31823 D5 -0.59281 0.00004 0.00000 -0.00270 -0.00270 -0.59551 D6 2.92653 0.00003 0.00000 -0.00224 -0.00224 2.92429 D7 -0.00013 0.00000 0.00000 0.00040 0.00040 0.00027 D8 -2.09476 0.00002 0.00000 0.00070 0.00071 -2.09405 D9 2.17866 0.00002 0.00000 0.00101 0.00101 2.17967 D10 -2.17882 -0.00002 0.00000 -0.00027 -0.00027 -2.17909 D11 2.00974 0.00000 0.00000 0.00003 0.00003 2.00978 D12 -0.00002 0.00000 0.00000 0.00033 0.00033 0.00031 D13 2.09449 -0.00001 0.00000 0.00015 0.00014 2.09463 D14 -0.00013 0.00001 0.00000 0.00045 0.00045 0.00031 D15 -2.00990 0.00000 0.00000 0.00075 0.00075 -2.00915 D16 -1.12272 0.00006 0.00000 0.00227 0.00227 -1.12045 D17 -3.08336 -0.00005 0.00000 0.00022 0.00022 -3.08314 D18 0.59300 0.00009 0.00000 0.00171 0.00171 0.59471 D19 1.64121 0.00006 0.00000 0.00174 0.00174 1.64295 D20 -0.31942 -0.00006 0.00000 -0.00031 -0.00031 -0.31973 D21 -2.92625 0.00009 0.00000 0.00118 0.00118 -2.92507 D22 -0.00026 -0.00001 0.00000 0.00021 0.00021 -0.00005 D23 2.09373 -0.00001 0.00000 0.00018 0.00018 2.09391 D24 -2.17975 0.00000 0.00000 -0.00011 -0.00011 -2.17986 D25 2.17916 0.00000 0.00000 0.00066 0.00066 2.17982 D26 -2.01003 0.00000 0.00000 0.00063 0.00063 -2.00940 D27 -0.00033 0.00001 0.00000 0.00034 0.00034 0.00001 D28 -2.09433 0.00000 0.00000 0.00029 0.00029 -2.09403 D29 -0.00034 0.00000 0.00000 0.00026 0.00026 -0.00008 D30 2.00937 0.00001 0.00000 -0.00003 -0.00003 2.00934 D31 1.12365 -0.00008 0.00000 -0.00261 -0.00261 1.12104 D32 -1.64086 -0.00007 0.00000 -0.00170 -0.00170 -1.64256 D33 -0.59214 -0.00011 0.00000 -0.00257 -0.00257 -0.59470 D34 2.92654 -0.00009 0.00000 -0.00166 -0.00166 2.92488 D35 3.08342 0.00006 0.00000 -0.00054 -0.00054 3.08288 D36 0.31891 0.00007 0.00000 0.00037 0.00037 0.31928 D37 -1.12243 0.00008 0.00000 0.00152 0.00152 -1.12091 D38 0.59080 0.00003 0.00000 0.00366 0.00366 0.59446 D39 -3.08067 -0.00004 0.00000 -0.00145 -0.00144 -3.08211 D40 1.64207 0.00007 0.00000 0.00063 0.00063 1.64271 D41 -2.92787 0.00002 0.00000 0.00277 0.00277 -2.92510 D42 -0.31616 -0.00005 0.00000 -0.00234 -0.00233 -0.31850 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004244 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-5.194948D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927434 2.396456 1.410400 2 6 0 0.678086 1.077278 1.783023 3 6 0 0.760397 0.021222 0.877786 4 6 0 -0.842696 0.458371 -0.571108 5 6 0 -1.398485 1.643535 -0.093685 6 6 0 -0.676377 2.833800 -0.039430 7 1 0 0.797145 3.195396 2.135821 8 1 0 0.077576 0.918337 2.680089 9 1 0 -2.266896 1.557811 0.561366 10 1 0 0.061715 3.036735 -0.810981 11 1 0 -1.131651 3.721618 0.391856 12 1 0 1.681175 2.595456 0.653077 13 1 0 0.504514 -0.985249 1.198813 14 1 0 1.502764 0.065028 0.085193 15 1 0 -0.115699 0.506453 -1.377592 16 1 0 -1.424596 -0.459330 -0.544653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.439942 1.393372 0.000000 4 C 3.288755 2.870150 2.204609 0.000000 5 C 2.870377 2.855666 2.869918 1.393358 0.000000 6 C 2.205785 2.870762 3.288799 2.439878 1.393239 7 H 1.086976 2.150596 3.414584 4.184238 3.492816 8 H 2.125843 1.091147 2.125878 3.410096 3.224670 9 H 3.409975 3.224326 3.409653 2.125937 1.091136 10 H 2.468594 3.308812 3.526104 2.742892 2.141892 11 H 2.652040 3.493283 4.184365 3.414612 2.150670 12 H 1.086860 2.141922 2.743174 3.526427 3.308793 13 H 3.414609 2.150685 1.086976 2.651723 3.493202 14 H 2.742760 2.141815 1.086845 2.467111 3.307707 15 H 3.526065 3.308387 2.467736 1.086855 2.141708 16 H 4.184470 3.492923 2.651124 1.086960 2.150836 6 7 8 9 10 6 C 0.000000 7 H 2.652119 0.000000 8 H 3.410752 2.449286 0.000000 9 H 2.125760 3.814307 3.224045 0.000000 10 H 1.086854 3.041327 4.083556 3.081068 0.000000 11 H 1.086970 2.653031 3.815315 2.449404 1.827568 12 H 2.468689 1.827558 3.081078 4.083183 2.227295 13 H 4.184839 4.294345 2.449509 3.814997 4.517930 14 H 3.525661 3.808172 3.081037 4.082338 3.422103 15 H 2.742550 4.517495 4.083109 3.081000 2.599010 16 H 3.414643 5.047583 3.814898 2.449817 3.808218 11 12 13 14 15 11 H 0.000000 12 H 3.041130 0.000000 13 H 5.048050 3.808386 0.000000 14 H 4.517171 2.599497 1.827494 0.000000 15 H 3.807938 3.422909 3.041002 2.225762 0.000000 16 H 4.294555 4.517974 2.652872 3.039917 1.827495 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 -1.102585 -1.220150 -0.177169 2 6 0 -1.427973 -0.000194 0.411968 3 6 0 -1.102445 1.219792 -0.177229 4 6 0 1.102164 1.220134 -0.177070 5 6 0 1.427693 0.000230 0.412259 6 6 0 1.103199 -1.219743 -0.177218 7 1 0 -1.326072 -2.147308 0.344317 8 1 0 -1.612464 -0.000140 1.487405 9 1 0 1.611581 0.000157 1.487789 10 1 0 1.113893 -1.299432 -1.261094 11 1 0 1.326959 -2.146994 0.343975 12 1 0 -1.113402 -1.300183 -1.261024 13 1 0 -1.327114 2.147037 0.343595 14 1 0 -1.112609 1.299314 -1.261113 15 1 0 1.113153 1.299578 -1.260962 16 1 0 1.325757 2.147560 0.343862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425525 3.5706687 2.2821920 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1909264226 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000028 0.000180 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543078341 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 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 0.000026291 -0.000046237 0.000098344 2 6 -0.000007902 0.000069334 -0.000031971 3 6 -0.000004768 -0.000007861 -0.000027688 4 6 0.000034136 -0.000027772 0.000030648 5 6 0.000006447 0.000045356 -0.000007285 6 6 -0.000060826 -0.000009997 -0.000001419 7 1 0.000046678 -0.000012963 0.000022231 8 1 0.000037140 -0.000001491 0.000004536 9 1 -0.000013028 0.000002841 -0.000032996 10 1 0.000010608 -0.000012407 0.000010335 11 1 -0.000032887 0.000000572 -0.000038585 12 1 -0.000033816 -0.000003040 -0.000025121 13 1 0.000016120 -0.000000760 0.000015823 14 1 0.000027086 -0.000008704 0.000017602 15 1 -0.000004440 -0.000008108 -0.000007233 16 1 -0.000046840 0.000021238 -0.000027221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098344 RMS 0.000030092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090646 RMS 0.000023099 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05964 0.00488 0.00852 0.01434 0.01901 Eigenvalues --- 0.02237 0.03323 0.04157 0.05169 0.05549 Eigenvalues --- 0.05651 0.06353 0.06432 0.06584 0.06782 Eigenvalues --- 0.07755 0.07899 0.08175 0.08316 0.08743 Eigenvalues --- 0.09439 0.09902 0.14142 0.14956 0.15100 Eigenvalues --- 0.15973 0.19287 0.28193 0.34417 0.34433 Eigenvalues --- 0.34437 0.34437 0.34438 0.34441 0.34442 Eigenvalues --- 0.34448 0.34598 0.36245 0.38368 0.38908 Eigenvalues --- 0.41352 0.455811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D18 D33 1 0.64583 -0.50286 -0.15649 -0.15393 0.15056 A10 D34 R5 R1 R10 1 -0.14520 0.14012 -0.12557 0.12200 -0.12099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06216 0.12200 -0.00007 -0.05964 2 R2 -0.48611 -0.50286 0.00000 0.00488 3 R3 0.00355 0.00112 -0.00004 0.00852 4 R4 0.00233 0.00143 -0.00001 0.01434 5 R5 -0.06175 -0.12557 0.00001 0.01901 6 R6 -0.00012 -0.00615 -0.00001 0.02237 7 R7 0.60759 0.64583 0.00001 0.03323 8 R8 -0.00556 -0.00305 -0.00002 0.04157 9 R9 -0.00437 -0.00561 0.00004 0.05169 10 R10 -0.06498 -0.12099 -0.00007 0.05549 11 R11 -0.00437 -0.00520 -0.00001 0.05651 12 R12 -0.00557 -0.00291 0.00000 0.06353 13 R13 0.05548 0.11416 -0.00001 0.06432 14 R14 -0.00012 -0.00649 0.00002 0.06584 15 R15 0.00233 0.00181 -0.00001 0.06782 16 R16 0.00355 0.00363 0.00000 0.07755 17 A1 0.15368 0.08487 0.00001 0.07899 18 A2 -0.05234 -0.04087 0.00000 0.08175 19 A3 -0.01792 -0.01565 0.00000 0.08316 20 A4 0.04411 -0.04541 0.00002 0.08743 21 A5 -0.02690 0.07868 -0.00002 0.09439 22 A6 -0.02095 -0.00286 -0.00004 0.09902 23 A7 -0.01515 0.02854 0.00009 0.14142 24 A8 -0.00337 -0.01368 0.00001 0.14956 25 A9 0.00901 -0.01457 0.00004 0.15100 26 A10 -0.08595 -0.14520 -0.00006 0.15973 27 A11 0.05455 0.05183 0.00002 0.19287 28 A12 0.01151 0.03858 0.00008 0.28193 29 A13 -0.05757 0.00971 0.00000 0.34417 30 A14 -0.02891 -0.07477 -0.00001 0.34433 31 A15 0.02278 0.01871 0.00000 0.34437 32 A16 -0.10095 -0.10997 0.00000 0.34437 33 A17 -0.02518 -0.09144 0.00001 0.34438 34 A18 -0.06904 0.00463 0.00000 0.34441 35 A19 0.03571 0.02680 0.00000 0.34442 36 A20 0.05110 0.06088 0.00000 0.34448 37 A21 0.01461 0.01223 0.00000 0.34598 38 A22 0.00171 0.03286 -0.00005 0.36245 39 A23 0.00709 -0.01195 0.00006 0.38368 40 A24 0.01419 -0.01609 -0.00001 0.38908 41 A25 0.06432 0.06461 0.00001 0.41352 42 A26 -0.01553 0.07059 -0.00007 0.45581 43 A27 0.07234 -0.00583 0.000001000.00000 44 A28 0.00077 -0.01637 0.000001000.00000 45 A29 -0.04748 -0.03604 0.000001000.00000 46 A30 -0.01599 -0.01303 0.000001000.00000 47 D1 -0.00062 0.10583 0.000001000.00000 48 D2 0.02570 0.10856 0.000001000.00000 49 D3 0.13890 0.08950 0.000001000.00000 50 D4 0.16522 0.09224 0.000001000.00000 51 D5 -0.05412 -0.03294 0.000001000.00000 52 D6 -0.02780 -0.03020 0.000001000.00000 53 D7 0.01122 -0.00871 0.000001000.00000 54 D8 0.00518 -0.02130 0.000001000.00000 55 D9 0.01737 -0.02399 0.000001000.00000 56 D10 -0.01502 0.02074 0.000001000.00000 57 D11 -0.02106 0.00815 0.000001000.00000 58 D12 -0.00887 0.00546 0.000001000.00000 59 D13 0.00805 0.01002 0.000001000.00000 60 D14 0.00201 -0.00257 0.000001000.00000 61 D15 0.01419 -0.00526 0.000001000.00000 62 D16 0.11906 0.00852 0.000001000.00000 63 D17 0.22585 0.07479 0.000001000.00000 64 D18 0.03747 -0.15393 0.000001000.00000 65 D19 0.09022 0.00596 0.000001000.00000 66 D20 0.19702 0.07223 0.000001000.00000 67 D21 0.00863 -0.15649 0.000001000.00000 68 D22 -0.01804 0.00437 0.000001000.00000 69 D23 -0.00320 -0.01016 0.000001000.00000 70 D24 -0.00174 -0.01876 0.000001000.00000 71 D25 -0.01922 0.00462 0.000001000.00000 72 D26 -0.00438 -0.00992 0.000001000.00000 73 D27 -0.00291 -0.01852 0.000001000.00000 74 D28 -0.00897 0.00715 0.000001000.00000 75 D29 0.00586 -0.00739 0.000001000.00000 76 D30 0.00733 -0.01599 0.000001000.00000 77 D31 -0.00695 -0.01457 0.000001000.00000 78 D32 -0.07877 -0.02501 0.000001000.00000 79 D33 0.07127 0.15056 0.000001000.00000 80 D34 -0.00054 0.14012 0.000001000.00000 81 D35 -0.14061 -0.05748 0.000001000.00000 82 D36 -0.21243 -0.06792 0.000001000.00000 83 D37 -0.07574 -0.07211 0.000001000.00000 84 D38 -0.05575 0.04478 0.000001000.00000 85 D39 -0.18902 -0.09329 0.000001000.00000 86 D40 -0.00537 -0.06083 0.000001000.00000 87 D41 0.01461 0.05606 0.000001000.00000 88 D42 -0.11866 -0.08201 0.000001000.00000 RFO step: Lambda0=7.304610062D-08 Lambda=-4.86719808D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060578 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00006 0.00000 0.00010 0.00010 2.63303 R2 4.16833 0.00009 0.00000 -0.00173 -0.00173 4.16660 R3 2.05409 0.00000 0.00000 0.00002 0.00002 2.05410 R4 2.05387 -0.00001 0.00000 -0.00001 -0.00001 2.05386 R5 2.63309 0.00002 0.00000 -0.00009 -0.00009 2.63300 R6 2.06197 -0.00002 0.00000 -0.00001 -0.00001 2.06196 R7 4.16611 0.00004 0.00000 0.00070 0.00070 4.16681 R8 2.05409 0.00000 0.00000 0.00002 0.00002 2.05410 R9 2.05384 0.00001 0.00000 0.00003 0.00003 2.05386 R10 2.63307 0.00001 0.00000 -0.00007 -0.00007 2.63299 R11 2.05386 0.00000 0.00000 0.00002 0.00002 2.05388 R12 2.05406 0.00001 0.00000 0.00003 0.00003 2.05409 R13 2.63284 -0.00004 0.00000 0.00014 0.00014 2.63298 R14 2.06195 -0.00001 0.00000 0.00001 0.00001 2.06196 R15 2.05386 0.00000 0.00000 0.00001 0.00001 2.05386 R16 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 A1 1.80636 0.00000 0.00000 0.00058 0.00058 1.80694 A2 2.08976 -0.00001 0.00000 -0.00019 -0.00019 2.08957 A3 2.07581 0.00000 0.00000 -0.00026 -0.00026 2.07555 A4 1.77805 0.00005 0.00000 0.00110 0.00110 1.77915 A5 1.58074 -0.00004 0.00000 -0.00043 -0.00043 1.58031 A6 1.99717 0.00000 0.00000 -0.00023 -0.00023 1.99695 A7 2.13327 0.00002 0.00000 -0.00002 -0.00002 2.13324 A8 2.04461 -0.00002 0.00000 0.00004 0.00004 2.04464 A9 2.04455 0.00000 0.00000 0.00010 0.00010 2.04465 A10 1.80671 0.00001 0.00000 0.00008 0.00008 1.80679 A11 2.08978 -0.00001 0.00000 -0.00011 -0.00011 2.08967 A12 2.07554 -0.00001 0.00000 0.00000 0.00000 2.07554 A13 1.77882 0.00002 0.00000 0.00037 0.00037 1.77919 A14 1.58021 0.00000 0.00000 -0.00005 -0.00005 1.58016 A15 1.99709 0.00000 0.00000 -0.00009 -0.00009 1.99699 A16 1.80650 0.00001 0.00000 0.00012 0.00012 1.80661 A17 1.58085 -0.00002 0.00000 -0.00025 -0.00025 1.58059 A18 1.77815 0.00005 0.00000 0.00070 0.00070 1.77886 A19 2.07537 0.00001 0.00000 0.00018 0.00018 2.07555 A20 2.09007 -0.00003 0.00000 -0.00037 -0.00037 2.08970 A21 1.99709 0.00000 0.00000 -0.00009 -0.00009 1.99701 A22 2.13325 0.00001 0.00000 0.00003 0.00003 2.13329 A23 2.04467 -0.00001 0.00000 0.00000 0.00000 2.04467 A24 2.04456 0.00000 0.00000 0.00001 0.00001 2.04457 A25 1.80602 0.00002 0.00000 0.00053 0.00053 1.80655 A26 1.58064 -0.00004 0.00000 0.00004 0.00004 1.58069 A27 1.77796 0.00005 0.00000 0.00095 0.00095 1.77891 A28 2.07584 0.00000 0.00000 -0.00035 -0.00035 2.07549 A29 2.08996 -0.00002 0.00000 -0.00024 -0.00024 2.08972 A30 1.99721 0.00001 0.00000 -0.00020 -0.00020 1.99700 D1 1.12017 -0.00002 0.00000 -0.00072 -0.00072 1.11945 D2 -1.64322 -0.00004 0.00000 -0.00108 -0.00108 -1.64431 D3 3.08162 0.00003 0.00000 0.00098 0.00098 3.08261 D4 0.31823 0.00002 0.00000 0.00062 0.00062 0.31885 D5 -0.59551 0.00003 0.00000 -0.00046 -0.00046 -0.59597 D6 2.92429 0.00001 0.00000 -0.00083 -0.00083 2.92346 D7 0.00027 0.00000 0.00000 0.00033 0.00033 0.00060 D8 -2.09405 0.00001 0.00000 0.00060 0.00060 -2.09345 D9 2.17967 0.00001 0.00000 0.00070 0.00070 2.18037 D10 -2.17909 -0.00001 0.00000 -0.00019 -0.00019 -2.17928 D11 2.00978 0.00000 0.00000 0.00008 0.00008 2.00986 D12 0.00031 0.00000 0.00000 0.00018 0.00018 0.00049 D13 2.09463 -0.00001 0.00000 0.00002 0.00002 2.09466 D14 0.00031 0.00000 0.00000 0.00030 0.00030 0.00061 D15 -2.00915 0.00000 0.00000 0.00039 0.00039 -2.00876 D16 -1.12045 0.00002 0.00000 0.00059 0.00059 -1.11986 D17 -3.08314 -0.00001 0.00000 0.00012 0.00012 -3.08301 D18 0.59471 0.00002 0.00000 0.00058 0.00058 0.59530 D19 1.64295 0.00003 0.00000 0.00095 0.00095 1.64390 D20 -0.31973 0.00000 0.00000 0.00048 0.00048 -0.31926 D21 -2.92507 0.00003 0.00000 0.00094 0.00094 -2.92413 D22 -0.00005 0.00000 0.00000 0.00042 0.00042 0.00037 D23 2.09391 0.00000 0.00000 0.00055 0.00055 2.09445 D24 -2.17986 0.00000 0.00000 0.00047 0.00047 -2.17939 D25 2.17982 0.00000 0.00000 0.00049 0.00049 2.18031 D26 -2.00940 0.00000 0.00000 0.00062 0.00062 -2.00878 D27 0.00001 0.00000 0.00000 0.00055 0.00055 0.00056 D28 -2.09403 0.00000 0.00000 0.00042 0.00042 -2.09361 D29 -0.00008 0.00000 0.00000 0.00055 0.00055 0.00048 D30 2.00934 0.00001 0.00000 0.00048 0.00048 2.00982 D31 1.12104 -0.00003 0.00000 -0.00104 -0.00104 1.12000 D32 -1.64256 -0.00004 0.00000 -0.00115 -0.00115 -1.64371 D33 -0.59470 -0.00002 0.00000 -0.00086 -0.00086 -0.59556 D34 2.92488 -0.00002 0.00000 -0.00098 -0.00098 2.92391 D35 3.08288 0.00003 0.00000 -0.00025 -0.00025 3.08262 D36 0.31928 0.00002 0.00000 -0.00037 -0.00037 0.31891 D37 -1.12091 0.00003 0.00000 0.00046 0.00046 -1.12045 D38 0.59446 0.00000 0.00000 0.00071 0.00071 0.59517 D39 -3.08211 -0.00003 0.00000 -0.00099 -0.00099 -3.08310 D40 1.64271 0.00004 0.00000 0.00057 0.00057 1.64328 D41 -2.92510 0.00000 0.00000 0.00082 0.00082 -2.92428 D42 -0.31850 -0.00002 0.00000 -0.00087 -0.00087 -0.31937 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002242 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-2.068351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926851 2.396559 1.410444 2 6 0 0.678353 1.077195 1.783165 3 6 0 0.760630 0.021280 0.877834 4 6 0 -0.842952 0.458348 -0.571109 5 6 0 -1.398587 1.643671 -0.094013 6 6 0 -0.676019 2.833715 -0.039088 7 1 0 0.797445 3.195176 2.136393 8 1 0 0.078762 0.917880 2.680776 9 1 0 -2.267598 1.558253 0.560290 10 1 0 0.062185 3.036410 -0.810601 11 1 0 -1.131829 3.721776 0.391152 12 1 0 1.680393 2.595713 0.652971 13 1 0 0.505291 -0.985285 1.199024 14 1 0 1.502877 0.065255 0.085119 15 1 0 -0.115908 0.505943 -1.377594 16 1 0 -1.425489 -0.458973 -0.544789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393339 0.000000 3 C 2.439929 1.393323 0.000000 4 C 3.288680 2.870531 2.204980 0.000000 5 C 2.870173 2.856287 2.870341 1.393321 0.000000 6 C 2.204868 2.870591 3.288540 2.439935 1.393314 7 H 1.086985 2.150534 3.414519 4.184698 3.493485 8 H 2.125910 1.091145 2.125896 3.411082 3.226265 9 H 3.410282 3.225751 3.410760 2.125905 1.091141 10 H 2.467812 3.308445 3.525570 2.742815 2.141745 11 H 2.652041 3.494034 4.184725 3.414580 2.150596 12 H 1.086855 2.141803 2.743033 3.526184 3.308245 13 H 3.414569 2.150579 1.086984 2.652396 3.494010 14 H 2.742859 2.141780 1.086859 2.467401 3.307866 15 H 3.526320 3.308712 2.467827 1.086865 2.141791 16 H 4.184556 3.493613 2.652096 1.086977 2.150590 6 7 8 9 10 6 C 0.000000 7 H 2.652258 0.000000 8 H 3.411419 2.449272 0.000000 9 H 2.125836 3.815509 3.226755 0.000000 10 H 1.086858 3.041478 4.083890 3.080937 0.000000 11 H 1.086978 2.654294 3.817033 2.449369 1.827458 12 H 2.467442 1.827428 3.080964 4.083081 2.225950 13 H 4.184874 4.294213 2.449398 3.816606 4.517628 14 H 3.525250 3.808119 3.080992 4.083052 3.421355 15 H 2.742962 4.518218 4.083865 3.080993 2.599319 16 H 3.414562 5.048067 3.816119 2.449398 3.808088 11 12 13 14 15 11 H 0.000000 12 H 3.040585 0.000000 13 H 5.048687 3.808226 0.000000 14 H 4.517242 2.599459 1.827456 0.000000 15 H 3.808167 3.423015 3.041152 2.225803 0.000000 16 H 4.294285 4.517991 2.654392 3.040875 1.827465 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 -1.102354 -1.220014 -0.176886 2 6 0 -1.428280 0.000059 0.411831 3 6 0 -1.102423 1.219915 -0.177337 4 6 0 1.102557 1.220025 -0.176807 5 6 0 1.428006 -0.000066 0.412095 6 6 0 1.102514 -1.219910 -0.177277 7 1 0 -1.327059 -2.147031 0.344347 8 1 0 -1.613904 0.000255 1.487071 9 1 0 1.612851 -0.000333 1.487466 10 1 0 1.113073 -1.299312 -1.261180 11 1 0 1.327234 -2.147202 0.343445 12 1 0 -1.112877 -1.300079 -1.260737 13 1 0 -1.327479 2.147182 0.343297 14 1 0 -1.112340 1.299380 -1.261241 15 1 0 1.113462 1.300007 -1.260670 16 1 0 1.326913 2.147083 0.344488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428398 3.5703529 2.2819818 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1881343284 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000006 0.000081 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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(RB3LYP) = -234.543078589 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0102 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 0.000047763 0.000016044 0.000039914 2 6 -0.000039366 -0.000001120 -0.000032302 3 6 0.000054259 -0.000017909 0.000037051 4 6 -0.000048363 0.000000082 -0.000027149 5 6 0.000013100 -0.000017027 0.000019164 6 6 -0.000028063 0.000020874 -0.000019217 7 1 0.000011063 -0.000001395 0.000006687 8 1 0.000015058 -0.000001081 -0.000007377 9 1 0.000000053 -0.000001569 -0.000019243 10 1 0.000008750 -0.000002949 0.000009072 11 1 -0.000011717 0.000001045 -0.000006741 12 1 -0.000012799 -0.000003256 -0.000011228 13 1 0.000001762 -0.000000438 0.000003682 14 1 -0.000004196 0.000003458 0.000002841 15 1 0.000009231 -0.000000636 0.000019160 16 1 -0.000016533 0.000005877 -0.000014314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054259 RMS 0.000020082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046067 RMS 0.000010681 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05718 0.00540 0.01355 0.01420 0.01905 Eigenvalues --- 0.02226 0.03339 0.04128 0.04987 0.05348 Eigenvalues --- 0.05627 0.06353 0.06429 0.06561 0.06729 Eigenvalues --- 0.07751 0.07892 0.08152 0.08316 0.08729 Eigenvalues --- 0.09402 0.09862 0.13986 0.14959 0.15075 Eigenvalues --- 0.15896 0.19283 0.28058 0.34417 0.34433 Eigenvalues --- 0.34436 0.34437 0.34438 0.34441 0.34442 Eigenvalues --- 0.34449 0.34598 0.36193 0.38391 0.38909 Eigenvalues --- 0.41348 0.455601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D18 A10 1 0.64109 -0.51586 0.14506 -0.14392 -0.13894 D21 D34 R5 R1 R10 1 -0.13713 0.13006 -0.12375 0.12222 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06216 0.12222 0.00002 -0.05718 2 R2 -0.48615 -0.51586 0.00001 0.00540 3 R3 0.00355 0.00182 0.00000 0.01355 4 R4 0.00233 0.00161 -0.00001 0.01420 5 R5 -0.06173 -0.12375 0.00001 0.01905 6 R6 -0.00012 -0.00618 -0.00001 0.02226 7 R7 0.60770 0.64109 -0.00001 0.03339 8 R8 -0.00556 -0.00278 0.00000 0.04128 9 R9 -0.00437 -0.00648 0.00003 0.04987 10 R10 -0.06495 -0.11930 -0.00002 0.05348 11 R11 -0.00436 -0.00650 -0.00001 0.05627 12 R12 -0.00556 -0.00199 0.00000 0.06353 13 R13 0.05549 0.11565 0.00000 0.06429 14 R14 -0.00012 -0.00628 0.00001 0.06561 15 R15 0.00233 0.00225 0.00000 0.06729 16 R16 0.00355 0.00444 -0.00001 0.07751 17 A1 0.15355 0.08692 0.00000 0.07892 18 A2 -0.05253 -0.04428 0.00000 0.08152 19 A3 -0.01798 -0.01789 0.00000 0.08316 20 A4 0.04421 -0.03111 0.00001 0.08729 21 A5 -0.02677 0.08059 -0.00001 0.09402 22 A6 -0.02100 -0.00682 -0.00001 0.09862 23 A7 -0.01513 0.03071 0.00003 0.13986 24 A8 -0.00334 -0.01354 0.00000 0.14959 25 A9 0.00903 -0.01375 0.00001 0.15075 26 A10 -0.08607 -0.13894 -0.00003 0.15896 27 A11 0.05459 0.04921 0.00001 0.19283 28 A12 0.01150 0.03754 0.00006 0.28058 29 A13 -0.05754 0.01744 0.00000 0.34417 30 A14 -0.02876 -0.07885 0.00000 0.34433 31 A15 0.02279 0.01712 0.00000 0.34436 32 A16 -0.10105 -0.10727 0.00000 0.34437 33 A17 -0.02505 -0.09935 0.00000 0.34438 34 A18 -0.06897 0.01873 0.00000 0.34441 35 A19 0.03572 0.02925 0.00000 0.34442 36 A20 0.05113 0.05497 0.00001 0.34449 37 A21 0.01464 0.01123 0.00000 0.34598 38 A22 0.00176 0.03161 -0.00004 0.36193 39 A23 0.00707 -0.01206 0.00001 0.38391 40 A24 0.01417 -0.01340 0.00000 0.38909 41 A25 0.06430 0.07489 0.00001 0.41348 42 A26 -0.01540 0.07333 -0.00001 0.45560 43 A27 0.07242 0.00420 0.000001000.00000 44 A28 0.00067 -0.01944 0.000001000.00000 45 A29 -0.04761 -0.04165 0.000001000.00000 46 A30 -0.01605 -0.01656 0.000001000.00000 47 D1 -0.00042 0.09518 0.000001000.00000 48 D2 0.02573 0.08842 0.000001000.00000 49 D3 0.13910 0.09653 0.000001000.00000 50 D4 0.16525 0.08977 0.000001000.00000 51 D5 -0.05393 -0.04630 0.000001000.00000 52 D6 -0.02778 -0.05306 0.000001000.00000 53 D7 0.01128 -0.00990 0.000001000.00000 54 D8 0.00530 -0.02169 0.000001000.00000 55 D9 0.01750 -0.02257 0.000001000.00000 56 D10 -0.01509 0.01611 0.000001000.00000 57 D11 -0.02108 0.00433 0.000001000.00000 58 D12 -0.00888 0.00344 0.000001000.00000 59 D13 0.00801 0.00736 0.000001000.00000 60 D14 0.00203 -0.00443 0.000001000.00000 61 D15 0.01423 -0.00531 0.000001000.00000 62 D16 0.11878 0.01998 0.000001000.00000 63 D17 0.22559 0.07337 0.000001000.00000 64 D18 0.03729 -0.14392 0.000001000.00000 65 D19 0.09011 0.02678 0.000001000.00000 66 D20 0.19692 0.08017 0.000001000.00000 67 D21 0.00863 -0.13713 0.000001000.00000 68 D22 -0.01802 0.00063 0.000001000.00000 69 D23 -0.00314 -0.01318 0.000001000.00000 70 D24 -0.00163 -0.02320 0.000001000.00000 71 D25 -0.01925 0.00396 0.000001000.00000 72 D26 -0.00437 -0.00985 0.000001000.00000 73 D27 -0.00286 -0.01988 0.000001000.00000 74 D28 -0.00897 0.00470 0.000001000.00000 75 D29 0.00591 -0.00911 0.000001000.00000 76 D30 0.00742 -0.01913 0.000001000.00000 77 D31 -0.00685 -0.02710 0.000001000.00000 78 D32 -0.07871 -0.04210 0.000001000.00000 79 D33 0.07130 0.14506 0.000001000.00000 80 D34 -0.00056 0.13006 0.000001000.00000 81 D35 -0.14044 -0.05328 0.000001000.00000 82 D36 -0.21230 -0.06829 0.000001000.00000 83 D37 -0.07588 -0.06036 0.000001000.00000 84 D38 -0.05580 0.06485 0.000001000.00000 85 D39 -0.18918 -0.09868 0.000001000.00000 86 D40 -0.00547 -0.04508 0.000001000.00000 87 D41 0.01461 0.08013 0.000001000.00000 88 D42 -0.11877 -0.08340 0.000001000.00000 RFO step: Lambda0=6.834057889D-09 Lambda=-1.06309986D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031037 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00001 0.00000 -0.00003 -0.00003 2.63300 R2 4.16660 0.00003 0.00000 0.00081 0.00081 4.16741 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R4 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R5 2.63300 0.00000 0.00000 0.00003 0.00003 2.63303 R6 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16681 0.00005 0.00000 0.00030 0.00030 4.16710 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R9 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05386 R10 2.63299 -0.00001 0.00000 0.00005 0.00005 2.63304 R11 2.05388 -0.00001 0.00000 -0.00002 -0.00002 2.05386 R12 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R13 2.63298 0.00001 0.00000 -0.00004 -0.00004 2.63294 R14 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06194 R15 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05385 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80694 -0.00001 0.00000 -0.00019 -0.00019 1.80675 A2 2.08957 0.00000 0.00000 0.00009 0.00009 2.08966 A3 2.07555 0.00000 0.00000 0.00001 0.00001 2.07557 A4 1.77915 0.00002 0.00000 0.00016 0.00016 1.77931 A5 1.58031 -0.00001 0.00000 -0.00032 -0.00032 1.57999 A6 1.99695 0.00000 0.00000 0.00007 0.00007 1.99702 A7 2.13324 0.00003 0.00000 0.00001 0.00001 2.13325 A8 2.04464 -0.00001 0.00000 0.00007 0.00007 2.04471 A9 2.04465 -0.00001 0.00000 0.00003 0.00003 2.04468 A10 1.80679 -0.00001 0.00000 -0.00016 -0.00016 1.80664 A11 2.08967 0.00000 0.00000 0.00008 0.00008 2.08975 A12 2.07554 0.00000 0.00000 -0.00006 -0.00006 2.07547 A13 1.77919 0.00001 0.00000 -0.00011 -0.00011 1.77908 A14 1.58016 0.00000 0.00000 0.00017 0.00017 1.58033 A15 1.99699 0.00000 0.00000 0.00003 0.00003 1.99703 A16 1.80661 0.00000 0.00000 0.00002 0.00002 1.80663 A17 1.58059 -0.00002 0.00000 -0.00024 -0.00024 1.58036 A18 1.77886 0.00002 0.00000 0.00023 0.00023 1.77909 A19 2.07555 0.00001 0.00000 0.00005 0.00005 2.07560 A20 2.08970 -0.00001 0.00000 -0.00007 -0.00007 2.08963 A21 1.99701 0.00000 0.00000 0.00000 0.00000 1.99701 A22 2.13329 0.00002 0.00000 0.00008 0.00008 2.13337 A23 2.04467 -0.00001 0.00000 -0.00001 -0.00001 2.04466 A24 2.04457 0.00000 0.00000 0.00004 0.00004 2.04461 A25 1.80655 0.00001 0.00000 -0.00014 -0.00014 1.80641 A26 1.58069 -0.00002 0.00000 -0.00032 -0.00032 1.58037 A27 1.77891 0.00001 0.00000 0.00016 0.00016 1.77907 A28 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A29 2.08972 -0.00001 0.00000 0.00009 0.00009 2.08980 A30 1.99700 0.00000 0.00000 0.00006 0.00006 1.99706 D1 1.11945 0.00000 0.00000 0.00017 0.00017 1.11963 D2 -1.64431 -0.00001 0.00000 -0.00017 -0.00017 -1.64447 D3 3.08261 0.00001 0.00000 0.00029 0.00029 3.08289 D4 0.31885 0.00000 0.00000 -0.00005 -0.00005 0.31880 D5 -0.59597 0.00002 0.00000 0.00066 0.00066 -0.59531 D6 2.92346 0.00001 0.00000 0.00032 0.00032 2.92378 D7 0.00060 0.00000 0.00000 0.00032 0.00032 0.00091 D8 -2.09345 0.00000 0.00000 0.00043 0.00043 -2.09302 D9 2.18037 0.00000 0.00000 0.00042 0.00042 2.18079 D10 -2.17928 0.00000 0.00000 0.00023 0.00023 -2.17906 D11 2.00986 0.00000 0.00000 0.00034 0.00034 2.01019 D12 0.00049 0.00000 0.00000 0.00034 0.00034 0.00083 D13 2.09466 0.00000 0.00000 0.00021 0.00021 2.09487 D14 0.00061 0.00000 0.00000 0.00032 0.00032 0.00093 D15 -2.00876 0.00000 0.00000 0.00032 0.00032 -2.00843 D16 -1.11986 0.00000 0.00000 -0.00061 -0.00061 -1.12047 D17 -3.08301 -0.00001 0.00000 -0.00040 -0.00040 -3.08341 D18 0.59530 -0.00001 0.00000 -0.00052 -0.00052 0.59477 D19 1.64390 0.00001 0.00000 -0.00026 -0.00026 1.64364 D20 -0.31926 0.00000 0.00000 -0.00005 -0.00005 -0.31931 D21 -2.92413 0.00000 0.00000 -0.00018 -0.00018 -2.92431 D22 0.00037 0.00000 0.00000 0.00054 0.00054 0.00090 D23 2.09445 0.00000 0.00000 0.00053 0.00053 2.09498 D24 -2.17939 0.00000 0.00000 0.00050 0.00050 -2.17888 D25 2.18031 0.00000 0.00000 0.00052 0.00052 2.18083 D26 -2.00878 0.00000 0.00000 0.00051 0.00051 -2.00828 D27 0.00056 0.00000 0.00000 0.00048 0.00048 0.00104 D28 -2.09361 0.00000 0.00000 0.00058 0.00058 -2.09303 D29 0.00048 0.00000 0.00000 0.00057 0.00057 0.00105 D30 2.00982 0.00000 0.00000 0.00055 0.00055 2.01037 D31 1.12000 -0.00001 0.00000 -0.00012 -0.00012 1.11988 D32 -1.64371 -0.00002 0.00000 -0.00046 -0.00046 -1.64417 D33 -0.59556 0.00001 0.00000 0.00013 0.00013 -0.59543 D34 2.92391 0.00000 0.00000 -0.00021 -0.00021 2.92369 D35 3.08262 0.00001 0.00000 0.00015 0.00015 3.08277 D36 0.31891 0.00000 0.00000 -0.00019 -0.00019 0.31872 D37 -1.12045 0.00001 0.00000 -0.00022 -0.00022 -1.12067 D38 0.59517 -0.00001 0.00000 -0.00068 -0.00068 0.59449 D39 -3.08310 -0.00001 0.00000 -0.00037 -0.00037 -3.08347 D40 1.64328 0.00002 0.00000 0.00011 0.00011 1.64339 D41 -2.92428 0.00000 0.00000 -0.00035 -0.00035 -2.92463 D42 -0.31937 0.00000 0.00000 -0.00004 -0.00004 -0.31941 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-4.973668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2049 2.8994 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.205 1.5482 3.3643 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 1.3168 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5298 64.3704 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7236 121.8654 112.9022 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9205 121.659 113.0489 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9378 96.8277 111.4218 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5448 109.907 112.9209 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4167 116.4751 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2259 125.2996 125.2996 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1495 118.977 115.719 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1496 115.719 118.977 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5216 100.0 60.9822 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7293 112.9022 121.8654 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9194 113.0489 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9401 111.4218 98.0324 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5364 112.9209 112.0146 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4192 106.6521 116.4751 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5113 102.5154 60.9822 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5613 110.3504 112.0146 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9209 117.6689 98.0324 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9201 109.747 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.731 109.7725 121.8654 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.42 106.6521 116.4751 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2285 126.6057 125.2996 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1509 115.719 118.977 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1452 112.5261 115.719 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5077 81.7376 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5666 108.9665 112.9209 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9239 92.1293 111.4218 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9169 118.2269 113.0489 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.732 123.868 112.9022 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4198 116.4751 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1399 97.8006 118.5995 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2118 -81.4018 -60.626 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6205 179.5812 -122.9048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2688 0.3789 57.8697 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.1465 -0.7016 -1.7186 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5019 -179.904 179.0559 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0341 -0.3527 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9458 -117.447 -120.4108 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9259 123.5729 119.5818 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8638 -122.5121 -119.5818 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1563 120.3936 120.0074 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.028 1.4136 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0149 116.0962 120.4108 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.035 -0.9981 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.0933 -119.9781 -120.0074 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1632 -118.5995 -98.5947 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6436 122.9048 -179.5812 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.108 1.7187 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.1884 60.626 80.6076 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.292 -57.8697 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5404 -179.0559 179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.021 1.5701 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0034 118.4079 115.0322 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8698 -118.9373 -122.1008 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9228 121.1519 122.1008 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.0949 -122.0103 -122.867 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.032 0.6445 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9551 -118.8407 -115.0322 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0273 -2.003 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1541 120.6519 122.867 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1715 86.765 98.5947 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.1775 -65.797 -80.6076 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.1233 -30.5039 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5277 176.9341 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6213 -147.4136 179.5812 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2723 60.0245 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1971 -78.7384 -118.5995 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.1008 28.4071 1.7187 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6487 -165.7437 122.9048 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.1531 74.5545 60.626 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.549 -178.3 -179.0559 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2985 -12.4507 -57.8697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926851 2.396559 1.410444 2 6 0 0.678353 1.077195 1.783165 3 6 0 0.760630 0.021280 0.877834 4 6 0 -0.842952 0.458348 -0.571109 5 6 0 -1.398587 1.643671 -0.094013 6 6 0 -0.676019 2.833715 -0.039088 7 1 0 0.797445 3.195176 2.136393 8 1 0 0.078762 0.917880 2.680776 9 1 0 -2.267598 1.558253 0.560290 10 1 0 0.062185 3.036410 -0.810601 11 1 0 -1.131829 3.721776 0.391152 12 1 0 1.680393 2.595713 0.652971 13 1 0 0.505291 -0.985285 1.199024 14 1 0 1.502877 0.065255 0.085119 15 1 0 -0.115908 0.505943 -1.377594 16 1 0 -1.425489 -0.458973 -0.544789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393339 0.000000 3 C 2.439929 1.393323 0.000000 4 C 3.288680 2.870531 2.204980 0.000000 5 C 2.870173 2.856287 2.870341 1.393321 0.000000 6 C 2.204868 2.870591 3.288540 2.439935 1.393314 7 H 1.086985 2.150534 3.414519 4.184698 3.493485 8 H 2.125910 1.091145 2.125896 3.411082 3.226265 9 H 3.410282 3.225751 3.410760 2.125905 1.091141 10 H 2.467812 3.308445 3.525570 2.742815 2.141745 11 H 2.652041 3.494034 4.184725 3.414580 2.150596 12 H 1.086855 2.141803 2.743033 3.526184 3.308245 13 H 3.414569 2.150579 1.086984 2.652396 3.494010 14 H 2.742859 2.141780 1.086859 2.467401 3.307866 15 H 3.526320 3.308712 2.467827 1.086865 2.141791 16 H 4.184556 3.493613 2.652096 1.086977 2.150590 6 7 8 9 10 6 C 0.000000 7 H 2.652258 0.000000 8 H 3.411419 2.449272 0.000000 9 H 2.125836 3.815509 3.226755 0.000000 10 H 1.086858 3.041478 4.083890 3.080937 0.000000 11 H 1.086978 2.654294 3.817033 2.449369 1.827458 12 H 2.467442 1.827428 3.080964 4.083081 2.225950 13 H 4.184874 4.294213 2.449398 3.816606 4.517628 14 H 3.525250 3.808119 3.080992 4.083052 3.421355 15 H 2.742962 4.518218 4.083865 3.080993 2.599319 16 H 3.414562 5.048067 3.816119 2.449398 3.808088 11 12 13 14 15 11 H 0.000000 12 H 3.040585 0.000000 13 H 5.048687 3.808226 0.000000 14 H 4.517242 2.599459 1.827456 0.000000 15 H 3.808167 3.423015 3.041152 2.225803 0.000000 16 H 4.294285 4.517991 2.654392 3.040875 1.827465 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 -1.102354 -1.220014 -0.176886 2 6 0 -1.428280 0.000059 0.411831 3 6 0 -1.102423 1.219915 -0.177337 4 6 0 1.102557 1.220025 -0.176807 5 6 0 1.428006 -0.000066 0.412095 6 6 0 1.102514 -1.219910 -0.177277 7 1 0 -1.327059 -2.147031 0.344347 8 1 0 -1.613904 0.000255 1.487071 9 1 0 1.612851 -0.000333 1.487466 10 1 0 1.113073 -1.299312 -1.261180 11 1 0 1.327234 -2.147202 0.343445 12 1 0 -1.112877 -1.300079 -1.260737 13 1 0 -1.327479 2.147182 0.343297 14 1 0 -1.112340 1.299380 -1.261241 15 1 0 1.113462 1.300007 -1.260670 16 1 0 1.326913 2.147083 0.344488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428398 3.5703529 2.2819818 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18444 -10.18443 -10.18443 -10.18442 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79556 -0.75753 -0.68445 -0.63880 Alpha occ. eigenvalues -- -0.56266 -0.52543 -0.47620 -0.44909 -0.43518 Alpha occ. eigenvalues -- -0.39876 -0.37908 -0.36762 -0.35427 -0.34044 Alpha occ. eigenvalues -- -0.33396 -0.22885 -0.21262 Alpha virt. eigenvalues -- 0.00159 0.00874 0.09659 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13505 0.14042 0.17725 0.18730 0.19103 Alpha virt. eigenvalues -- 0.19586 0.23228 0.23473 0.26864 0.32830 Alpha virt. eigenvalues -- 0.36272 0.40844 0.48511 0.49970 0.54638 Alpha virt. eigenvalues -- 0.55126 0.55857 0.58257 0.60947 0.62016 Alpha virt. eigenvalues -- 0.64523 0.64791 0.67158 0.70513 0.72830 Alpha virt. eigenvalues -- 0.78185 0.79567 0.83964 0.85399 0.87101 Alpha virt. eigenvalues -- 0.87689 0.88166 0.89956 0.91142 0.92627 Alpha virt. eigenvalues -- 0.94168 0.95478 0.98043 1.01347 1.09381 Alpha virt. eigenvalues -- 1.13671 1.21486 1.21916 1.27719 1.42537 Alpha virt. eigenvalues -- 1.52999 1.53180 1.53297 1.60786 1.64561 Alpha virt. eigenvalues -- 1.73584 1.78137 1.81257 1.86655 1.89425 Alpha virt. eigenvalues -- 1.96350 2.01962 2.05495 2.05752 2.06512 Alpha virt. eigenvalues -- 2.07143 2.13767 2.17935 2.25936 2.25937 Alpha virt. eigenvalues -- 2.30171 2.31315 2.35446 2.50873 2.51884 Alpha virt. eigenvalues -- 2.56685 2.58144 2.76024 2.81148 2.85039 Alpha virt. eigenvalues -- 2.89293 4.11772 4.27101 4.29086 4.38738 Alpha virt. eigenvalues -- 4.42737 4.53562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092820 0.566466 -0.042828 -0.021272 -0.023413 0.107865 2 C 0.566466 4.724333 0.566518 -0.023408 -0.041700 -0.023423 3 C -0.042828 0.566518 5.092755 0.107821 -0.023417 -0.021258 4 C -0.021272 -0.023408 0.107821 5.092830 0.566503 -0.042827 5 C -0.023413 -0.041700 -0.023417 0.566503 4.724277 0.566484 6 C 0.107865 -0.023423 -0.021258 -0.042827 0.566484 5.092777 7 H 0.364831 -0.025880 0.005214 0.000208 0.000375 -0.007240 8 H -0.054233 0.377137 -0.054231 0.000338 -0.001137 0.000340 9 H 0.000337 -0.001134 0.000339 -0.054226 0.377134 -0.054234 10 H -0.013151 -0.001339 0.001186 -0.008934 -0.035413 0.370468 11 H -0.007247 0.000375 0.000208 0.005214 -0.025874 0.364838 12 H 0.370470 -0.035396 -0.008935 0.001186 -0.001343 -0.013154 13 H 0.005214 -0.025877 0.364832 -0.007240 0.000376 0.000208 14 H -0.008933 -0.035407 0.370469 -0.013157 -0.001346 0.001188 15 H 0.001185 -0.001337 -0.013147 0.370469 -0.035402 -0.008936 16 H 0.000208 0.000374 -0.007238 0.364837 -0.025875 0.005213 7 8 9 10 11 12 1 C 0.364831 -0.054233 0.000337 -0.013151 -0.007247 0.370470 2 C -0.025880 0.377137 -0.001134 -0.001339 0.000375 -0.035396 3 C 0.005214 -0.054231 0.000339 0.001186 0.000208 -0.008935 4 C 0.000208 0.000338 -0.054226 -0.008934 0.005214 0.001186 5 C 0.000375 -0.001137 0.377134 -0.035413 -0.025874 -0.001343 6 C -0.007240 0.000340 -0.054234 0.370468 0.364838 -0.013154 7 H 0.567574 -0.007033 0.000055 0.000866 -0.001482 -0.041525 8 H -0.007033 0.617633 -0.000316 -0.000052 0.000054 0.005749 9 H 0.000055 -0.000316 0.617619 0.005751 -0.007030 -0.000052 10 H 0.000866 -0.000052 0.005751 0.575647 -0.041522 -0.003877 11 H -0.001482 0.000054 -0.007030 -0.041522 0.567537 0.000865 12 H -0.041525 0.005749 -0.000052 -0.003877 0.000865 0.575623 13 H -0.000209 -0.007030 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005004 15 H -0.000008 -0.000052 0.005749 0.005007 -0.000054 -0.000174 16 H -0.000002 0.000055 -0.007031 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008933 0.001185 0.000208 2 C -0.025877 -0.035407 -0.001337 0.000374 3 C 0.364832 0.370469 -0.013147 -0.007238 4 C -0.007240 -0.013157 0.370469 0.364837 5 C 0.000376 -0.001346 -0.035402 -0.025875 6 C 0.000208 0.001188 -0.008936 0.005213 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007030 0.005750 -0.000052 0.000055 9 H 0.000054 -0.000052 0.005749 -0.007031 10 H -0.000008 -0.000175 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005004 -0.000174 -0.000008 13 H 0.567560 -0.041524 0.000866 -0.001482 14 H -0.041524 0.575649 -0.003877 0.000866 15 H 0.000866 -0.003877 0.575628 -0.041524 16 H -0.001482 0.000866 -0.041524 0.567537 Mulliken charges: 1 1 C -0.338320 2 C -0.020300 3 C -0.338289 4 C -0.338341 5 C -0.020230 6 C -0.338309 7 H 0.144308 8 H 0.117028 9 H 0.117036 10 H 0.145599 11 H 0.144335 12 H 0.145621 13 H 0.144315 14 H 0.145606 15 H 0.145609 16 H 0.144330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048390 2 C 0.096727 3 C -0.048367 4 C -0.048402 5 C 0.096807 6 C -0.048375 Electronic spatial extent (au): = 605.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.0617 Tot= 0.0617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4958 YY= -35.5682 ZZ= -35.6111 XY= -0.0009 XZ= -0.0019 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6041 YY= 2.3235 ZZ= 2.2806 XY= -0.0009 XZ= -0.0019 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= 0.0008 ZZZ= -1.2120 XYY= 0.0004 XXY= -0.0005 XXZ= 2.5107 XZZ= 0.0013 YZZ= -0.0002 YYZ= 1.5471 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.7700 YYYY= -319.0405 ZZZZ= -94.8497 XXXY= -0.0069 XXXZ= -0.0132 YYYX= -0.0086 YYYZ= 0.0001 ZZZX= -0.0025 ZZZY= -0.0003 XXYY= -119.4299 XXZZ= -78.9658 YYZZ= -70.2657 XXYZ= 0.0005 YYXZ= -0.0015 ZZXY= 0.0035 N-N= 2.251881343284D+02 E-N=-9.925240330793D+02 KE= 2.321699083755D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G(d)|C6H10|SA4213|08-Dec -2015|0||# opt=qst2 freq b3lyp/6-31g(d) geom=connectivity integral=gri d=ultrafine||Opt+Freq_Boat_631Gd_TS_QST2_newgeometry SA4213TS||0,1|C,0 .9268512195,2.3965591796,1.4104442112|C,0.6783533563,1.0771947097,1.78 31652268|C,0.7606299507,0.0212804787,0.8778337193|C,-0.8429515539,0.45 83476779,-0.571108879|C,-1.3985867141,1.6436713455,-0.0940130363|C,-0. 6760188756,2.8337149422,-0.0390883194|H,0.7974453179,3.195175789,2.136 3934283|H,0.0787620924,0.9178797195,2.6807762755|H,-2.2675979095,1.558 2534305,0.5602901621|H,0.0621846423,3.0364098601,-0.8106007002|H,-1.13 18287471,3.7217759136,0.3911517562|H,1.6803932338,2.5957130893,0.65297 12071|H,0.5052908364,-0.9852845805,1.1990242487|H,1.5028767574,0.06525 49482,0.085118516|H,-0.1159081343,0.5059430104,-1.3775935549|H,-1.4254 886424,-0.4589733337,-0.5447891613||Version=EM64W-G09RevD.01|State=1-A |HF=-234.5430786|RMSD=5.175e-009|RMSF=2.008e-005|Dipole=0.0164863,0.00 27948,-0.0175902|Quadrupole=-1.0117402,1.5248434,-0.5131032,0.739621,- 2.4457654,0.6732525|PG=C01 [X(C6H10)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 7 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:45:31 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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; 11/6=1,8=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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.chk" ------------------------------------------------ Opt+Freq_Boat_631Gd_TS_QST2_newgeometry SA4213TS ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9268512195,2.3965591796,1.4104442112 C,0,0.6783533563,1.0771947097,1.7831652268 C,0,0.7606299507,0.0212804787,0.8778337193 C,0,-0.8429515539,0.4583476779,-0.571108879 C,0,-1.3985867141,1.6436713455,-0.0940130363 C,0,-0.6760188756,2.8337149422,-0.0390883194 H,0,0.7974453179,3.195175789,2.1363934283 H,0,0.0787620924,0.9178797195,2.6807762755 H,0,-2.2675979095,1.5582534305,0.5602901621 H,0,0.0621846423,3.0364098601,-0.8106007002 H,0,-1.1318287471,3.7217759136,0.3911517562 H,0,1.6803932338,2.5957130893,0.6529712071 H,0,0.5052908364,-0.9852845805,1.1990242487 H,0,1.5028767574,0.0652549482,0.085118516 H,0,-0.1159081343,0.5059430104,-1.3775935549 H,0,-1.4254886424,-0.4589733337,-0.5447891613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2049 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.205 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5298 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7236 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9205 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9378 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5448 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4167 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2259 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1495 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1496 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5216 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7293 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9194 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9401 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5364 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4192 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5113 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5613 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9209 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9201 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.731 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.42 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2285 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1509 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1452 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5077 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5666 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9239 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9169 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.732 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4198 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1399 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2118 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6205 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2688 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.1465 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5019 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0341 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9458 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.9259 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8638 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1563 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.028 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0149 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.035 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.0933 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1632 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6436 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.108 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.1884 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.292 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5404 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.021 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0034 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8698 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.9228 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.0949 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.032 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9551 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0273 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1541 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1715 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.1775 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.1233 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5277 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6213 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2723 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1971 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.1008 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6487 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.1531 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.549 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2985 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926851 2.396559 1.410444 2 6 0 0.678353 1.077195 1.783165 3 6 0 0.760630 0.021280 0.877834 4 6 0 -0.842952 0.458348 -0.571109 5 6 0 -1.398587 1.643671 -0.094013 6 6 0 -0.676019 2.833715 -0.039088 7 1 0 0.797445 3.195176 2.136393 8 1 0 0.078762 0.917880 2.680776 9 1 0 -2.267598 1.558253 0.560290 10 1 0 0.062185 3.036410 -0.810601 11 1 0 -1.131829 3.721776 0.391152 12 1 0 1.680393 2.595713 0.652971 13 1 0 0.505291 -0.985285 1.199024 14 1 0 1.502877 0.065255 0.085119 15 1 0 -0.115908 0.505943 -1.377594 16 1 0 -1.425489 -0.458973 -0.544789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393339 0.000000 3 C 2.439929 1.393323 0.000000 4 C 3.288680 2.870531 2.204980 0.000000 5 C 2.870173 2.856287 2.870341 1.393321 0.000000 6 C 2.204868 2.870591 3.288540 2.439935 1.393314 7 H 1.086985 2.150534 3.414519 4.184698 3.493485 8 H 2.125910 1.091145 2.125896 3.411082 3.226265 9 H 3.410282 3.225751 3.410760 2.125905 1.091141 10 H 2.467812 3.308445 3.525570 2.742815 2.141745 11 H 2.652041 3.494034 4.184725 3.414580 2.150596 12 H 1.086855 2.141803 2.743033 3.526184 3.308245 13 H 3.414569 2.150579 1.086984 2.652396 3.494010 14 H 2.742859 2.141780 1.086859 2.467401 3.307866 15 H 3.526320 3.308712 2.467827 1.086865 2.141791 16 H 4.184556 3.493613 2.652096 1.086977 2.150590 6 7 8 9 10 6 C 0.000000 7 H 2.652258 0.000000 8 H 3.411419 2.449272 0.000000 9 H 2.125836 3.815509 3.226755 0.000000 10 H 1.086858 3.041478 4.083890 3.080937 0.000000 11 H 1.086978 2.654294 3.817033 2.449369 1.827458 12 H 2.467442 1.827428 3.080964 4.083081 2.225950 13 H 4.184874 4.294213 2.449398 3.816606 4.517628 14 H 3.525250 3.808119 3.080992 4.083052 3.421355 15 H 2.742962 4.518218 4.083865 3.080993 2.599319 16 H 3.414562 5.048067 3.816119 2.449398 3.808088 11 12 13 14 15 11 H 0.000000 12 H 3.040585 0.000000 13 H 5.048687 3.808226 0.000000 14 H 4.517242 2.599459 1.827456 0.000000 15 H 3.808167 3.423015 3.041152 2.225803 0.000000 16 H 4.294285 4.517991 2.654392 3.040875 1.827465 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 -1.102354 -1.220014 -0.176886 2 6 0 -1.428280 0.000059 0.411831 3 6 0 -1.102423 1.219915 -0.177337 4 6 0 1.102557 1.220025 -0.176807 5 6 0 1.428006 -0.000066 0.412095 6 6 0 1.102514 -1.219910 -0.177277 7 1 0 -1.327059 -2.147031 0.344347 8 1 0 -1.613904 0.000255 1.487071 9 1 0 1.612851 -0.000333 1.487466 10 1 0 1.113073 -1.299312 -1.261180 11 1 0 1.327234 -2.147202 0.343445 12 1 0 -1.112877 -1.300079 -1.260737 13 1 0 -1.327479 2.147182 0.343297 14 1 0 -1.112340 1.299380 -1.261241 15 1 0 1.113462 1.300007 -1.260670 16 1 0 1.326913 2.147083 0.344488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428398 3.5703529 2.2819818 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1881343284 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\3 Boat\3g\OptFreq_Boat_TS_QST2_newgeometry_ReOptimisation_631Gd SA4213TS.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=19629291. 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(RB3LYP) = -234.543078589 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.73D-08 6.25D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.64 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18444 -10.18443 -10.18443 -10.18442 -10.17262 Alpha occ. eigenvalues -- -10.17260 -0.79556 -0.75753 -0.68445 -0.63880 Alpha occ. eigenvalues -- -0.56266 -0.52543 -0.47620 -0.44909 -0.43518 Alpha occ. eigenvalues -- -0.39876 -0.37908 -0.36762 -0.35427 -0.34044 Alpha occ. eigenvalues -- -0.33396 -0.22885 -0.21262 Alpha virt. eigenvalues -- 0.00159 0.00874 0.09659 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13505 0.14042 0.17725 0.18730 0.19103 Alpha virt. eigenvalues -- 0.19586 0.23228 0.23473 0.26864 0.32830 Alpha virt. eigenvalues -- 0.36272 0.40844 0.48511 0.49970 0.54638 Alpha virt. eigenvalues -- 0.55126 0.55857 0.58257 0.60947 0.62016 Alpha virt. eigenvalues -- 0.64523 0.64791 0.67158 0.70513 0.72830 Alpha virt. eigenvalues -- 0.78185 0.79567 0.83964 0.85399 0.87101 Alpha virt. eigenvalues -- 0.87689 0.88166 0.89956 0.91142 0.92627 Alpha virt. eigenvalues -- 0.94168 0.95478 0.98043 1.01347 1.09381 Alpha virt. eigenvalues -- 1.13671 1.21486 1.21916 1.27719 1.42537 Alpha virt. eigenvalues -- 1.52999 1.53180 1.53297 1.60786 1.64561 Alpha virt. eigenvalues -- 1.73584 1.78137 1.81257 1.86655 1.89425 Alpha virt. eigenvalues -- 1.96350 2.01962 2.05495 2.05752 2.06512 Alpha virt. eigenvalues -- 2.07143 2.13767 2.17935 2.25936 2.25937 Alpha virt. eigenvalues -- 2.30171 2.31315 2.35446 2.50873 2.51884 Alpha virt. eigenvalues -- 2.56685 2.58144 2.76024 2.81148 2.85039 Alpha virt. eigenvalues -- 2.89293 4.11772 4.27101 4.29086 4.38738 Alpha virt. eigenvalues -- 4.42737 4.53562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092820 0.566466 -0.042828 -0.021272 -0.023413 0.107865 2 C 0.566466 4.724333 0.566518 -0.023408 -0.041700 -0.023423 3 C -0.042828 0.566518 5.092755 0.107821 -0.023417 -0.021258 4 C -0.021272 -0.023408 0.107821 5.092830 0.566503 -0.042827 5 C -0.023413 -0.041700 -0.023417 0.566503 4.724277 0.566483 6 C 0.107865 -0.023423 -0.021258 -0.042827 0.566483 5.092777 7 H 0.364831 -0.025880 0.005214 0.000208 0.000375 -0.007240 8 H -0.054233 0.377137 -0.054231 0.000338 -0.001137 0.000340 9 H 0.000337 -0.001134 0.000339 -0.054226 0.377134 -0.054234 10 H -0.013151 -0.001339 0.001186 -0.008934 -0.035413 0.370468 11 H -0.007247 0.000375 0.000208 0.005214 -0.025874 0.364838 12 H 0.370470 -0.035396 -0.008935 0.001186 -0.001343 -0.013154 13 H 0.005214 -0.025877 0.364832 -0.007240 0.000376 0.000208 14 H -0.008933 -0.035407 0.370469 -0.013157 -0.001346 0.001188 15 H 0.001185 -0.001337 -0.013147 0.370469 -0.035402 -0.008936 16 H 0.000208 0.000374 -0.007238 0.364837 -0.025875 0.005213 7 8 9 10 11 12 1 C 0.364831 -0.054233 0.000337 -0.013151 -0.007247 0.370470 2 C -0.025880 0.377137 -0.001134 -0.001339 0.000375 -0.035396 3 C 0.005214 -0.054231 0.000339 0.001186 0.000208 -0.008935 4 C 0.000208 0.000338 -0.054226 -0.008934 0.005214 0.001186 5 C 0.000375 -0.001137 0.377134 -0.035413 -0.025874 -0.001343 6 C -0.007240 0.000340 -0.054234 0.370468 0.364838 -0.013154 7 H 0.567574 -0.007033 0.000055 0.000866 -0.001482 -0.041525 8 H -0.007033 0.617634 -0.000316 -0.000052 0.000054 0.005749 9 H 0.000055 -0.000316 0.617619 0.005751 -0.007030 -0.000052 10 H 0.000866 -0.000052 0.005751 0.575647 -0.041522 -0.003877 11 H -0.001482 0.000054 -0.007030 -0.041522 0.567537 0.000865 12 H -0.041525 0.005749 -0.000052 -0.003877 0.000865 0.575623 13 H -0.000209 -0.007030 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005004 15 H -0.000008 -0.000052 0.005749 0.005007 -0.000054 -0.000174 16 H -0.000002 0.000055 -0.007031 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008933 0.001185 0.000208 2 C -0.025877 -0.035407 -0.001337 0.000374 3 C 0.364832 0.370469 -0.013147 -0.007238 4 C -0.007240 -0.013157 0.370469 0.364837 5 C 0.000376 -0.001346 -0.035402 -0.025875 6 C 0.000208 0.001188 -0.008936 0.005213 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007030 0.005750 -0.000052 0.000055 9 H 0.000054 -0.000052 0.005749 -0.007031 10 H -0.000008 -0.000175 0.005007 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005004 -0.000174 -0.000008 13 H 0.567560 -0.041524 0.000866 -0.001482 14 H -0.041524 0.575649 -0.003877 0.000866 15 H 0.000866 -0.003877 0.575628 -0.041524 16 H -0.001482 0.000866 -0.041524 0.567537 Mulliken charges: 1 1 C -0.338319 2 C -0.020300 3 C -0.338288 4 C -0.338341 5 C -0.020230 6 C -0.338309 7 H 0.144308 8 H 0.117028 9 H 0.117036 10 H 0.145599 11 H 0.144335 12 H 0.145621 13 H 0.144315 14 H 0.145606 15 H 0.145609 16 H 0.144330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048390 2 C 0.096727 3 C -0.048367 4 C -0.048402 5 C 0.096806 6 C -0.048375 APT charges: 1 1 C 0.081650 2 C -0.122695 3 C 0.081716 4 C 0.081573 5 C -0.122643 6 C 0.081689 7 H -0.008612 8 H 0.004317 9 H 0.004316 10 H -0.013915 11 H -0.008559 12 H -0.013901 13 H -0.008581 14 H -0.013906 15 H -0.013892 16 H -0.008557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059136 2 C -0.118378 3 C 0.059229 4 C 0.059124 5 C -0.118327 6 C 0.059216 Electronic spatial extent (au): = 605.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.0617 Tot= 0.0617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4958 YY= -35.5682 ZZ= -35.6111 XY= -0.0009 XZ= -0.0019 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6041 YY= 2.3235 ZZ= 2.2806 XY= -0.0009 XZ= -0.0019 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= 0.0008 ZZZ= -1.2120 XYY= 0.0004 XXY= -0.0005 XXZ= 2.5107 XZZ= 0.0013 YZZ= -0.0002 YYZ= 1.5471 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.7700 YYYY= -319.0405 ZZZZ= -94.8497 XXXY= -0.0069 XXXZ= -0.0132 YYYX= -0.0086 YYYZ= 0.0001 ZZZX= -0.0025 ZZZY= -0.0003 XXYY= -119.4299 XXZZ= -78.9658 YYZZ= -70.2657 XXYZ= 0.0005 YYXZ= -0.0015 ZZXY= 0.0035 N-N= 2.251881343284D+02 E-N=-9.925240327974D+02 KE= 2.321699082734D+02 Exact polarizability: 72.743 0.000 80.922 -0.006 -0.001 55.249 Approx polarizability: 124.792 0.001 140.022 -0.009 -0.003 81.690 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 --- -532.8402 -11.9629 -2.7484 -0.0007 -0.0007 -0.0002 Low frequencies --- 6.9335 133.7893 260.2894 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.6123313 1.2026142 0.5229868 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 -- -532.8402 133.7893 260.2894 Red. masses -- 9.1973 2.2384 6.8050 Frc consts -- 1.5385 0.0236 0.2716 IR Inten -- 0.3204 0.0000 0.2946 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 0.35 0.01 0.01 2 6 0.00 0.06 0.00 0.00 0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 0.35 -0.01 0.01 4 6 0.43 -0.03 0.01 0.01 0.04 0.16 -0.35 -0.01 0.01 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 -0.35 0.01 0.01 7 1 0.20 0.01 -0.02 0.04 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.02 0.00 0.00 0.19 0.00 0.20 0.00 -0.02 9 1 0.00 0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 -0.02 10 1 0.15 -0.04 -0.02 -0.11 0.22 -0.17 -0.14 -0.02 0.01 11 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.15 -0.04 -0.02 -0.11 -0.22 0.17 0.14 -0.02 0.01 13 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 0.28 -0.02 0.01 14 1 0.15 -0.04 0.02 0.11 -0.22 -0.17 0.14 0.02 0.01 15 1 -0.15 -0.04 0.02 0.11 0.22 0.17 -0.14 0.02 0.01 16 1 0.20 0.01 0.02 -0.04 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 339.3488 383.2848 400.9313 Red. masses -- 4.4939 2.0932 2.0880 Frc consts -- 0.3049 0.1812 0.1978 IR Inten -- 0.0000 5.6274 0.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.05 0.08 0.01 0.09 -0.04 0.04 -0.05 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.11 3 6 -0.21 0.16 -0.05 0.08 -0.01 0.09 -0.04 -0.04 -0.05 4 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 0.04 -0.03 -0.05 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.11 6 6 0.21 -0.16 -0.05 0.08 -0.01 -0.09 0.04 0.03 -0.05 7 1 0.24 0.15 0.04 0.02 0.00 0.05 0.07 -0.02 -0.11 8 1 0.00 0.17 0.00 -0.54 0.00 -0.06 0.52 0.00 0.17 9 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.51 0.00 0.16 10 1 0.21 -0.16 -0.05 0.26 0.02 -0.09 0.18 0.16 -0.06 11 1 0.24 -0.15 -0.04 0.02 0.00 -0.05 -0.07 -0.02 -0.10 12 1 0.21 0.16 0.05 0.26 -0.02 0.09 -0.18 0.17 -0.06 13 1 -0.24 0.15 -0.04 0.02 0.00 0.05 0.07 0.02 -0.11 14 1 -0.21 0.16 -0.05 0.26 0.02 0.09 -0.18 -0.17 -0.06 15 1 -0.21 -0.16 0.05 0.26 -0.02 -0.09 0.18 -0.16 -0.06 16 1 -0.24 -0.15 0.04 0.02 0.00 -0.05 -0.07 0.02 -0.10 7 8 9 A A A Frequencies -- 403.2387 436.6178 747.3391 Red. masses -- 1.7292 1.8299 1.4160 Frc consts -- 0.1657 0.2055 0.4659 IR Inten -- 2.6996 0.0487 0.0113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.04 0.03 0.09 -0.02 0.00 -0.03 0.01 2 6 0.02 0.00 -0.12 -0.10 0.00 0.09 0.13 0.00 0.00 3 6 -0.01 0.09 0.04 0.03 -0.09 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.04 -0.03 -0.09 -0.02 0.00 0.03 0.01 5 6 0.02 0.00 0.12 0.10 0.00 0.09 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.04 -0.03 0.09 -0.02 0.00 -0.03 0.01 7 1 0.02 0.04 0.28 -0.01 -0.03 -0.26 -0.38 -0.02 -0.13 8 1 0.08 0.00 -0.11 -0.27 0.00 0.06 -0.24 0.00 -0.06 9 1 0.06 0.00 0.11 0.26 0.00 0.06 0.23 0.00 -0.06 10 1 -0.06 0.37 -0.06 -0.10 0.34 -0.04 -0.21 0.08 0.01 11 1 0.02 -0.04 -0.28 0.01 -0.03 -0.26 0.38 -0.02 -0.13 12 1 -0.07 -0.37 0.06 0.10 0.34 -0.04 0.21 0.08 0.01 13 1 0.02 -0.04 0.28 -0.01 0.03 -0.26 -0.38 0.02 -0.13 14 1 -0.07 0.37 0.06 0.10 -0.34 -0.04 0.21 -0.08 0.01 15 1 -0.06 -0.37 -0.06 -0.10 -0.34 -0.04 -0.21 -0.08 0.01 16 1 0.02 0.04 -0.28 0.01 0.03 -0.26 0.38 0.02 -0.13 10 11 12 A A A Frequencies -- 768.1021 784.1227 834.0238 Red. masses -- 1.4576 1.1053 1.1000 Frc consts -- 0.5067 0.4004 0.4508 IR Inten -- 40.3238 2.2240 22.7910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 2 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.00 3 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.03 0.02 4 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.03 0.02 5 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 6 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 7 1 -0.39 0.01 -0.06 0.29 0.07 0.20 -0.37 0.06 -0.01 8 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 0.07 0.00 9 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 0.07 0.00 10 1 0.14 -0.03 -0.02 0.28 -0.19 -0.03 0.31 -0.06 -0.02 11 1 -0.39 -0.01 0.06 -0.30 0.07 0.20 0.37 0.06 -0.01 12 1 0.14 0.03 0.02 -0.28 -0.19 -0.03 -0.32 -0.06 -0.02 13 1 -0.39 -0.01 -0.06 -0.30 0.07 -0.20 0.37 0.06 0.01 14 1 0.14 -0.03 0.02 0.28 -0.19 0.03 0.32 -0.06 0.02 15 1 0.14 0.03 -0.02 -0.28 -0.19 0.03 -0.31 -0.06 0.02 16 1 -0.39 0.01 0.06 0.30 0.07 -0.20 -0.37 0.06 0.01 13 14 15 A A A Frequencies -- 864.6757 961.7664 981.9190 Red. masses -- 1.1942 1.0607 1.2489 Frc consts -- 0.5261 0.5781 0.7094 IR Inten -- 0.0001 0.0000 2.4791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 3 6 0.00 -0.03 -0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 4 6 0.00 0.03 0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 6 6 0.00 0.03 -0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 7 1 -0.30 -0.09 -0.17 0.21 -0.17 -0.16 0.35 -0.01 0.08 8 1 0.00 0.12 0.00 0.00 0.22 0.00 -0.29 0.00 -0.06 9 1 0.00 -0.12 0.00 0.00 -0.22 0.00 0.29 0.00 -0.06 10 1 0.29 -0.17 -0.05 -0.22 -0.28 -0.01 -0.27 -0.03 0.00 11 1 -0.30 0.09 0.17 0.21 0.17 0.16 -0.35 -0.01 0.08 12 1 0.29 0.17 0.05 -0.22 0.28 0.01 0.27 -0.03 0.00 13 1 0.30 -0.08 0.17 -0.21 -0.17 0.16 0.35 0.01 0.08 14 1 -0.29 0.17 -0.05 0.22 0.28 -0.01 0.27 0.03 0.00 15 1 -0.29 -0.17 0.05 0.22 -0.28 0.01 -0.27 0.03 0.00 16 1 0.30 0.09 -0.17 -0.21 0.17 -0.16 -0.35 0.01 0.08 16 17 18 A A A Frequencies -- 991.3385 1013.6128 1021.5211 Red. masses -- 1.0815 1.3833 1.2404 Frc consts -- 0.6262 0.8373 0.7626 IR Inten -- 0.0909 0.2582 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 3 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 4 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 6 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 7 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.06 0.03 8 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 0.01 0.00 9 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 10 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 11 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.06 -0.03 12 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 13 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.06 -0.03 14 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 15 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 16 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.06 0.03 19 20 21 A A A Frequencies -- 1037.6532 1039.9852 1080.0185 Red. masses -- 1.4044 1.4109 1.3603 Frc consts -- 0.8910 0.8991 0.9348 IR Inten -- 0.1334 42.6494 0.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 4 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 7 1 0.12 -0.24 -0.20 -0.13 -0.18 -0.20 -0.13 0.16 0.10 8 1 0.33 0.00 0.07 0.44 0.00 0.09 0.41 0.00 0.03 9 1 -0.33 0.00 0.07 0.44 0.00 -0.09 -0.41 0.00 0.02 10 1 -0.25 0.08 0.00 0.20 -0.07 -0.01 -0.32 -0.03 0.03 11 1 -0.12 -0.24 -0.20 -0.13 0.18 0.20 0.13 0.16 0.10 12 1 0.25 0.08 0.00 0.20 0.07 0.01 0.32 -0.03 0.03 13 1 0.12 0.24 -0.20 -0.13 0.18 -0.20 -0.13 -0.16 0.10 14 1 0.25 -0.08 0.00 0.20 -0.07 0.01 0.32 0.03 0.03 15 1 -0.25 -0.08 0.00 0.20 0.07 -0.01 -0.32 0.03 0.03 16 1 -0.12 0.24 -0.20 -0.13 -0.18 0.20 0.13 -0.16 0.10 22 23 24 A A A Frequencies -- 1081.2158 1284.7852 1287.3343 Red. masses -- 1.3329 1.3790 2.1687 Frc consts -- 0.9180 1.3412 2.1176 IR Inten -- 7.1321 0.8879 0.2134 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.03 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 7 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.03 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 -0.01 0.18 9 1 -0.28 0.00 0.03 0.00 0.55 0.00 -0.06 -0.01 -0.18 10 1 -0.37 -0.09 0.02 -0.18 -0.20 -0.04 0.05 0.43 0.07 11 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 12 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.04 -0.43 -0.07 13 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 14 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.05 0.43 -0.07 15 1 -0.37 0.09 0.02 0.18 -0.21 0.05 0.04 -0.43 0.07 16 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.03 0.02 25 26 27 A A A Frequencies -- 1294.3178 1304.3115 1447.5506 Red. masses -- 2.0108 1.2589 1.3224 Frc consts -- 1.9847 1.2619 1.6326 IR Inten -- 0.5627 0.0000 3.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 4 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 7 1 -0.09 0.04 0.02 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 11 1 0.09 0.04 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 12 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 13 1 -0.09 -0.04 0.02 0.01 -0.03 0.05 -0.06 -0.20 0.27 14 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 15 1 -0.16 0.42 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 16 1 0.09 -0.04 0.02 0.01 0.03 -0.05 0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1459.3722 1543.1970 1557.0736 Red. masses -- 1.1888 1.3400 1.2927 Frc consts -- 1.4917 1.8802 1.8466 IR Inten -- 0.0000 0.3498 5.4670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 -0.07 -0.04 0.01 -0.06 -0.04 2 6 0.00 -0.08 0.00 -0.02 0.00 0.04 -0.02 0.00 0.03 3 6 0.01 -0.01 0.02 0.01 0.07 -0.04 0.01 0.06 -0.04 4 6 0.01 0.01 -0.02 0.01 -0.07 0.04 -0.01 0.06 -0.04 5 6 0.00 0.08 0.00 -0.02 0.00 -0.04 0.02 0.00 0.03 6 6 -0.01 0.01 0.02 0.01 0.07 0.04 -0.01 -0.06 -0.04 7 1 -0.03 0.20 0.31 -0.03 0.16 0.33 -0.02 0.15 0.33 8 1 0.00 0.25 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 -0.28 0.03 0.05 -0.31 0.07 -0.07 0.31 -0.06 11 1 -0.03 -0.19 -0.31 -0.03 -0.15 -0.33 0.02 0.15 0.33 12 1 0.05 0.28 -0.03 0.05 0.31 -0.07 0.07 0.31 -0.06 13 1 0.03 0.20 -0.31 -0.03 -0.15 0.33 -0.02 -0.15 0.33 14 1 -0.05 0.28 0.03 0.05 -0.31 -0.07 0.07 -0.31 -0.06 15 1 -0.05 -0.28 -0.03 0.05 0.31 0.07 -0.07 -0.31 -0.06 16 1 0.03 -0.20 0.31 -0.03 0.16 -0.33 0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1574.7958 1638.4711 3133.5568 Red. masses -- 1.8732 3.4657 1.0846 Frc consts -- 2.7370 5.4817 6.2745 IR Inten -- 0.1970 0.0000 8.7064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 -0.06 3 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 0.01 0.00 4 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 0.06 6 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 0.01 0.00 7 1 0.05 0.05 0.26 -0.01 0.01 -0.20 0.02 0.10 -0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 0.68 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 -0.67 10 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 -0.02 11 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 0.02 -0.10 0.06 12 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 0.02 13 1 -0.05 0.05 -0.26 0.01 0.01 0.20 0.02 -0.10 -0.06 14 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 0.02 15 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 -0.02 16 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3136.9025 3147.3249 3151.4436 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2943 6.1760 6.2102 IR Inten -- 33.3288 0.0001 10.5993 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 7 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 -0.06 -0.26 0.15 8 1 -0.12 0.00 0.67 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 0.02 0.39 11 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 -0.06 0.26 -0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 -0.02 -0.39 13 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 -0.06 0.25 0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 0.02 -0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 -0.02 0.39 16 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 -0.06 -0.25 -0.15 37 38 39 A A A Frequencies -- 3156.4987 3162.2340 3225.6322 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1946 6.2426 6.8448 IR Inten -- 31.5936 5.3146 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.07 -0.28 0.17 0.06 0.28 -0.17 0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 -0.02 -0.37 0.01 0.02 0.36 0.00 0.02 0.31 11 1 0.07 -0.29 0.17 -0.06 0.28 -0.17 0.08 -0.33 0.18 12 1 0.00 -0.02 -0.36 -0.01 0.02 0.36 0.00 -0.03 -0.31 13 1 0.07 -0.29 -0.17 0.06 -0.28 -0.17 -0.08 0.33 0.19 14 1 0.00 -0.02 0.37 -0.01 -0.02 0.36 0.00 -0.03 0.31 15 1 0.00 -0.02 0.37 0.01 -0.02 0.36 0.00 0.03 -0.31 16 1 -0.07 -0.29 -0.17 -0.06 -0.28 -0.17 -0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3226.7681 3236.7823 3240.5861 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8438 6.8819 6.8947 IR Inten -- 1.1687 14.5975 48.3860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 4 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 8 1 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 14 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.21343 505.47979 790.86572 X 1.00000 -0.00001 -0.00002 Y 0.00001 1.00000 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21322 0.17135 0.10952 Rotational constants (GHZ): 4.44284 3.57035 2.28198 1 imaginary frequencies ignored. Zero-point vibrational energy 369489.0 (Joules/Mol) 88.30998 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.49 374.50 488.25 551.46 576.85 (Kelvin) 580.17 628.19 1075.25 1105.13 1128.18 1199.97 1244.07 1383.77 1412.76 1426.31 1458.36 1469.74 1492.95 1496.30 1553.90 1555.63 1848.52 1852.18 1862.23 1876.61 2082.70 2099.71 2220.31 2240.28 2265.78 2357.39 4508.48 4513.30 4528.29 4534.22 4541.49 4549.74 4640.96 4642.59 4657.00 4662.47 Zero-point correction= 0.140731 (Hartree/Particle) Thermal correction to Energy= 0.147073 Thermal correction to Enthalpy= 0.148017 Thermal correction to Gibbs Free Energy= 0.111308 Sum of electronic and zero-point Energies= -234.402348 Sum of electronic and thermal Energies= -234.396006 Sum of electronic and thermal Enthalpies= -234.395062 Sum of electronic and thermal Free Energies= -234.431770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.290 24.523 77.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.587 Vibrational 90.512 18.561 11.543 Vibration 1 0.613 1.920 2.891 Vibration 2 0.668 1.745 1.660 Vibration 3 0.719 1.597 1.215 Vibration 4 0.752 1.506 1.026 Vibration 5 0.767 1.468 0.959 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.633629D-51 -51.198165 -117.888131 Total V=0 0.341527D+14 13.533425 31.161862 Vib (Bot) 0.150283D-63 -63.823089 -146.958094 Vib (Bot) 1 0.152231D+01 0.182504 0.420231 Vib (Bot) 2 0.746108D+00 -0.127198 -0.292884 Vib (Bot) 3 0.547406D+00 -0.261691 -0.602565 Vib (Bot) 4 0.470640D+00 -0.327311 -0.753661 Vib (Bot) 5 0.444253D+00 -0.352370 -0.811362 Vib (Bot) 6 0.440962D+00 -0.355599 -0.818797 Vib (Bot) 7 0.396996D+00 -0.401214 -0.923829 Vib (V=0) 0.810029D+01 0.908501 2.091900 Vib (V=0) 1 0.210232D+01 0.322699 0.743042 Vib (V=0) 2 0.139815D+01 0.145555 0.335152 Vib (V=0) 3 0.124139D+01 0.093907 0.216228 Vib (V=0) 4 0.118666D+01 0.074326 0.171143 Vib (V=0) 5 0.116885D+01 0.067759 0.156020 Vib (V=0) 6 0.116667D+01 0.066948 0.154153 Vib (V=0) 7 0.113844D+01 0.056310 0.129659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144254D+06 5.159127 11.879329 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047784 0.000015993 0.000039920 2 6 -0.000039376 -0.000001130 -0.000032382 3 6 0.000054298 -0.000017864 0.000037090 4 6 -0.000048310 0.000000028 -0.000027170 5 6 0.000013051 -0.000017046 0.000019132 6 6 -0.000027996 0.000020931 -0.000019196 7 1 0.000011060 -0.000001392 0.000006684 8 1 0.000015053 -0.000001079 -0.000007371 9 1 0.000000030 -0.000001568 -0.000019223 10 1 0.000008743 -0.000002951 0.000009067 11 1 -0.000011732 0.000001057 -0.000006735 12 1 -0.000012813 -0.000003254 -0.000011216 13 1 0.000001759 -0.000000426 0.000003675 14 1 -0.000004221 0.000003456 0.000002860 15 1 0.000009215 -0.000000630 0.000019173 16 1 -0.000016545 0.000005876 -0.000014310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054298 RMS 0.000020084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046067 RMS 0.000010682 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 --- -0.03689 0.00226 0.00729 0.00806 0.01304 Eigenvalues --- 0.01450 0.02376 0.02477 0.02976 0.03108 Eigenvalues --- 0.03794 0.03898 0.04165 0.04863 0.05288 Eigenvalues --- 0.05340 0.05493 0.05500 0.05609 0.05883 Eigenvalues --- 0.06543 0.06999 0.07622 0.10547 0.10800 Eigenvalues --- 0.12081 0.13113 0.17809 0.34673 0.34920 Eigenvalues --- 0.35531 0.35669 0.35858 0.36061 0.36087 Eigenvalues --- 0.36128 0.36154 0.36371 0.37882 0.43293 Eigenvalues --- 0.43547 0.51504 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D21 D34 1 -0.57622 0.57613 -0.11784 -0.11773 0.11768 D41 D5 D18 D33 D38 1 0.11761 -0.11552 -0.11546 0.11537 0.11534 Angle between quadratic step and forces= 48.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065565 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00001 0.00000 -0.00015 -0.00015 2.63288 R2 4.16660 0.00003 0.00000 0.00318 0.00318 4.16978 R3 2.05410 0.00000 0.00000 -0.00003 -0.00003 2.05408 R4 2.05386 0.00000 0.00000 -0.00003 -0.00003 2.05383 R5 2.63300 0.00000 0.00000 -0.00012 -0.00012 2.63288 R6 2.06196 -0.00001 0.00000 -0.00005 -0.00005 2.06192 R7 4.16681 0.00005 0.00000 0.00297 0.00297 4.16978 R8 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R9 2.05386 0.00000 0.00000 -0.00004 -0.00004 2.05383 R10 2.63299 -0.00001 0.00000 -0.00012 -0.00012 2.63288 R11 2.05388 -0.00001 0.00000 -0.00005 -0.00005 2.05383 R12 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 R13 2.63298 0.00001 0.00000 -0.00011 -0.00011 2.63288 R14 2.06196 -0.00001 0.00000 -0.00004 -0.00004 2.06192 R15 2.05386 0.00000 0.00000 -0.00004 -0.00004 2.05383 R16 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05408 A1 1.80694 -0.00001 0.00000 -0.00064 -0.00064 1.80630 A2 2.08957 0.00000 0.00000 0.00022 0.00022 2.08979 A3 2.07555 0.00000 0.00000 0.00016 0.00016 2.07571 A4 1.77915 0.00002 0.00000 0.00000 0.00000 1.77915 A5 1.58031 -0.00001 0.00000 -0.00060 -0.00060 1.57971 A6 1.99695 0.00000 0.00000 0.00027 0.00027 1.99722 A7 2.13324 0.00003 0.00000 0.00042 0.00042 2.13366 A8 2.04464 -0.00001 0.00000 0.00003 0.00003 2.04467 A9 2.04465 -0.00001 0.00000 0.00003 0.00003 2.04467 A10 1.80679 -0.00001 0.00000 -0.00049 -0.00049 1.80630 A11 2.08967 0.00000 0.00000 0.00012 0.00012 2.08979 A12 2.07554 0.00000 0.00000 0.00017 0.00017 2.07571 A13 1.77919 0.00001 0.00000 -0.00004 -0.00004 1.77915 A14 1.58016 0.00000 0.00000 -0.00045 -0.00045 1.57971 A15 1.99699 0.00000 0.00000 0.00022 0.00022 1.99722 A16 1.80661 0.00000 0.00000 -0.00031 -0.00031 1.80630 A17 1.58059 -0.00002 0.00000 -0.00089 -0.00089 1.57971 A18 1.77886 0.00002 0.00000 0.00029 0.00029 1.77915 A19 2.07555 0.00001 0.00000 0.00016 0.00016 2.07571 A20 2.08970 -0.00001 0.00000 0.00009 0.00009 2.08979 A21 1.99701 0.00000 0.00000 0.00021 0.00021 1.99722 A22 2.13329 0.00002 0.00000 0.00037 0.00037 2.13366 A23 2.04467 -0.00001 0.00000 0.00001 0.00001 2.04467 A24 2.04457 0.00000 0.00000 0.00011 0.00010 2.04467 A25 1.80655 0.00001 0.00000 -0.00025 -0.00025 1.80630 A26 1.58069 -0.00002 0.00000 -0.00098 -0.00098 1.57971 A27 1.77891 0.00001 0.00000 0.00024 0.00024 1.77915 A28 2.07549 0.00000 0.00000 0.00022 0.00022 2.07571 A29 2.08972 -0.00001 0.00000 0.00007 0.00007 2.08979 A30 1.99700 0.00000 0.00000 0.00021 0.00021 1.99722 D1 1.11945 0.00000 0.00000 0.00117 0.00117 1.12062 D2 -1.64431 -0.00001 0.00000 -0.00026 -0.00026 -1.64456 D3 3.08261 0.00001 0.00000 0.00081 0.00081 3.08342 D4 0.31885 0.00000 0.00000 -0.00061 -0.00061 0.31824 D5 -0.59597 0.00002 0.00000 0.00220 0.00220 -0.59376 D6 2.92346 0.00001 0.00000 0.00078 0.00078 2.92424 D7 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D8 -2.09345 0.00000 0.00000 -0.00051 -0.00051 -2.09396 D9 2.18037 0.00000 0.00000 -0.00052 -0.00052 2.17985 D10 -2.17928 0.00000 0.00000 -0.00057 -0.00057 -2.17985 D11 2.00986 0.00000 0.00000 -0.00048 -0.00048 2.00938 D12 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D13 2.09466 0.00000 0.00000 -0.00070 -0.00070 2.09396 D14 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D15 -2.00876 0.00000 0.00000 -0.00062 -0.00062 -2.00938 D16 -1.11986 0.00000 0.00000 -0.00076 -0.00076 -1.12062 D17 -3.08301 -0.00001 0.00000 -0.00041 -0.00041 -3.08342 D18 0.59530 -0.00001 0.00000 -0.00153 -0.00153 0.59376 D19 1.64390 0.00001 0.00000 0.00067 0.00066 1.64456 D20 -0.31926 0.00000 0.00000 0.00102 0.00102 -0.31824 D21 -2.92413 0.00000 0.00000 -0.00011 -0.00011 -2.92424 D22 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D23 2.09445 0.00000 0.00000 -0.00050 -0.00050 2.09396 D24 -2.17939 0.00000 0.00000 -0.00046 -0.00046 -2.17985 D25 2.18031 0.00000 0.00000 -0.00047 -0.00047 2.17985 D26 -2.00878 0.00000 0.00000 -0.00059 -0.00059 -2.00938 D27 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D28 -2.09361 0.00000 0.00000 -0.00035 -0.00035 -2.09396 D29 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D30 2.00982 0.00000 0.00000 -0.00044 -0.00044 2.00938 D31 1.12000 -0.00001 0.00000 0.00061 0.00061 1.12062 D32 -1.64371 -0.00002 0.00000 -0.00086 -0.00086 -1.64456 D33 -0.59556 0.00001 0.00000 0.00180 0.00180 -0.59376 D34 2.92391 0.00000 0.00000 0.00033 0.00033 2.92424 D35 3.08262 0.00001 0.00000 0.00080 0.00080 3.08342 D36 0.31891 0.00000 0.00000 -0.00067 -0.00067 0.31824 D37 -1.12045 0.00001 0.00000 -0.00017 -0.00017 -1.12062 D38 0.59517 -0.00001 0.00000 -0.00141 -0.00141 0.59377 D39 -3.08310 -0.00001 0.00000 -0.00032 -0.00032 -3.08342 D40 1.64328 0.00002 0.00000 0.00128 0.00128 1.64456 D41 -2.92428 0.00000 0.00000 0.00004 0.00004 -2.92424 D42 -0.31937 0.00000 0.00000 0.00113 0.00113 -0.31824 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002341 0.001800 NO RMS Displacement 0.000656 0.001200 YES Predicted change in Energy=-2.382665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H10|SA4213|08-De c-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Opt+Freq_Boat_631Gd_TS_QST2_newgeometry SA4213TS||0,1|C,0.92 68512195,2.3965591796,1.4104442112|C,0.6783533563,1.0771947097,1.78316 52268|C,0.7606299507,0.0212804787,0.8778337193|C,-0.8429515539,0.45834 76779,-0.571108879|C,-1.3985867141,1.6436713455,-0.0940130363|C,-0.676 0188756,2.8337149422,-0.0390883194|H,0.7974453179,3.195175789,2.136393 4283|H,0.0787620924,0.9178797195,2.6807762755|H,-2.2675979095,1.558253 4305,0.5602901621|H,0.0621846423,3.0364098601,-0.8106007002|H,-1.13182 87471,3.7217759136,0.3911517562|H,1.6803932338,2.5957130893,0.65297120 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Job cpu time: 0 days 0 hours 2 minutes 55.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:48:27 2015.