Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21707 -2.05423 1.77089 C -0.31924 -1.11781 1.54898 C -0.50089 0.04253 0.60167 C 0.58703 -0.29745 -0.45289 C 1.13583 -1.57251 0.13852 C 1.04367 -2.7605 -0.42044 H -1.03219 -2.86798 2.44599 H 0.63208 -1.16129 2.05187 H 1.61759 -1.46975 1.09619 H 0.57025 -2.90261 -1.37466 H 1.43966 -3.64034 0.04991 H -2.17712 -2.04461 1.28811 H -0.30638 1.00183 1.07112 H -1.49521 0.08199 0.16981 H 0.16997 -0.43842 -1.44431 H 1.33161 0.48993 -0.51668 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58703 -0.29745 -0.45289 C 1.13583 -1.57251 0.13852 C 1.04367 -2.7605 -0.42044 C -1.21707 -2.05423 1.77089 C -0.31924 -1.11781 1.54898 C -0.50089 0.04253 0.60167 H 1.33161 0.48993 -0.51668 H 1.61759 -1.46975 1.09619 H 0.63208 -1.16129 2.05187 H -1.49521 0.08199 0.16981 H -0.30638 1.00183 1.07112 H 0.16997 -0.43842 -1.44431 H 1.43966 -3.64034 0.04991 H 0.57025 -2.90261 -1.37466 H -2.17712 -2.04461 1.28811 H -1.03219 -2.86798 2.44599 Iteration 1 RMS(Cart)= 0.07940223 RMS(Int)= 0.77742900 Iteration 2 RMS(Cart)= 0.05044212 RMS(Int)= 0.77249479 Iteration 3 RMS(Cart)= 0.04735662 RMS(Int)= 0.77117843 Iteration 4 RMS(Cart)= 0.04177178 RMS(Int)= 0.77284183 Iteration 5 RMS(Cart)= 0.03769744 RMS(Int)= 0.77621500 Iteration 6 RMS(Cart)= 0.03452020 RMS(Int)= 0.78026129 Iteration 7 RMS(Cart)= 0.03087524 RMS(Int)= 0.78484919 Iteration 8 RMS(Cart)= 0.00384872 RMS(Int)= 0.78725890 Iteration 9 RMS(Cart)= 0.00182671 RMS(Int)= 0.78813722 Iteration 10 RMS(Cart)= 0.00073775 RMS(Int)= 0.78845568 Iteration 11 RMS(Cart)= 0.00031835 RMS(Int)= 0.78857037 Iteration 12 RMS(Cart)= 0.00014721 RMS(Int)= 0.78861148 Iteration 13 RMS(Cart)= 0.00007236 RMS(Int)= 0.78862613 Iteration 14 RMS(Cart)= 0.00003715 RMS(Int)= 0.78863131 Iteration 15 RMS(Cart)= 0.00001958 RMS(Int)= 0.78863314 Iteration 16 RMS(Cart)= 0.00001048 RMS(Int)= 0.78863378 Iteration 17 RMS(Cart)= 0.00000565 RMS(Int)= 0.78863401 Iteration 18 RMS(Cart)= 0.00000306 RMS(Int)= 0.78863409 Iteration 19 RMS(Cart)= 0.00000166 RMS(Int)= 0.78863412 Iteration 20 RMS(Cart)= 0.00000091 RMS(Int)= 0.78863414 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.78863415 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.78863415 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.78863415 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.78863416 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.78863416 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6474 0.1821 0.1602 0.8798 2 6.0976 4.5506 -1.5816 -1.5470 0.9781 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6567 -0.1821 -0.1947 1.0690 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 4.4810 1.5816 1.5466 0.9779 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0096 -0.0096 10 2.8514 2.6910 -0.1821 -0.1604 0.8807 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6812 0.1821 0.1940 1.0654 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1188 1.4265 0.3132 0.3077 0.9822 18 2.1270 2.1081 -0.0797 -0.0188 0.2363 19 2.1262 2.0909 -0.0783 -0.0353 0.4504 20 1.7118 1.7530 0.1145 0.0412 0.3600 21 1.8995 1.9123 0.0304 0.0128 0.4206 22 2.0300 2.0048 -0.0750 -0.0252 0.3363 23 2.1784 2.1719 0.0000 -0.0064 24 2.0888 2.0479 -0.0364 -0.0409 1.1225 25 2.0159 2.0620 0.0364 0.0461 1.2645 26 1.7453 1.4401 -0.3134 -0.3052 0.9740 27 1.9676 2.0841 0.0797 0.1165 1.4625 28 1.9695 2.0656 0.0783 0.0961 1.2262 29 1.9408 1.9209 -0.1146 -0.0199 0.1733 30 1.9604 2.0159 -0.0302 0.0555 -1.8409 31 1.8800 1.8962 0.0750 0.0163 0.2168 32 1.7453 1.4390 -0.3132 -0.3064 0.9780 33 1.9603 1.9303 -0.0304 -0.0300 0.9855 34 1.9408 1.8833 -0.1145 -0.0575 0.5021 35 1.9695 2.0771 0.0783 0.1075 1.3725 36 1.9676 2.0952 0.0797 0.1276 1.6010 37 1.8800 1.9514 0.0750 0.0714 0.9525 38 2.1783 2.1849 0.0000 0.0066 39 2.0160 2.0383 0.0364 0.0223 0.6124 40 2.0888 2.0574 -0.0364 -0.0314 0.8614 41 1.1186 1.4253 0.3134 0.3066 0.9786 42 1.9000 1.8255 0.0302 -0.0745 -2.4705 43 1.7116 1.7029 0.1146 -0.0087 -0.0757 44 2.1262 2.0978 -0.0783 -0.0284 0.3624 45 2.1270 2.1171 -0.0797 -0.0099 0.1237 46 2.0300 2.0363 -0.0750 0.0064 -0.0847 47 1.6734 1.8525 0.1643 0.1792 1.0908 48 -1.4497 -1.3461 0.1642 0.1037 0.6314 49 3.1260 -2.7330 -2.6725 -5.8590 2.1923 50 0.0029 0.3516 0.4691 0.3487 0.7434 51 -0.0188 -0.0301 -0.0327 -0.0113 0.3454 52 3.1413 3.0545 -0.0328 -0.0868 2.6492 53 0.0000 -0.0023 0.0000 -0.0023 54 -2.0415 -2.0819 -0.0256 -0.0404 1.5771 55 2.1223 2.1039 -0.0201 -0.0184 0.9134 56 -2.1222 -2.0958 0.0200 0.0264 1.3193 57 2.1195 2.1078 -0.0056 -0.0117 58 0.0001 0.0105 -0.0001 0.0104 59 2.0418 2.0707 0.0255 0.0289 1.1350 60 0.0002 -0.0089 -0.0001 -0.0092 61 -2.1191 -2.1062 0.0054 0.0129 62 -2.0014 -1.8587 0.1639 0.1427 0.8709 63 2.2194 2.5247 -2.6726 0.3053 -0.1142 64 0.0846 0.1484 -0.0328 0.0637 -1.9433 65 1.1224 1.3403 0.1633 0.2180 1.3351 66 -0.9400 -0.5595 0.4683 0.3806 0.8126 67 -3.0748 -2.9358 3.1082 0.1389 0.0447 68 0.0000 0.0014 0.0000 0.0014 69 2.0927 2.0646 -0.0255 -0.0281 1.1043 70 -2.0821 -2.0791 -0.0200 0.0030 -0.1507 71 2.0821 2.0721 0.0201 -0.0100 -0.4989 72 -2.1084 -2.1479 -0.0054 -0.0396 73 0.0000 -0.0084 0.0001 -0.0084 74 -2.0927 -2.0564 0.0256 0.0364 1.4204 75 0.0000 0.0068 0.0001 0.0068 76 2.1083 2.1463 0.0056 0.0380 77 2.0019 1.8279 -0.1643 -0.1739 1.0589 78 -1.1213 -1.2341 -0.1642 -0.1128 0.6870 79 -0.0842 -0.0816 0.0327 0.0025 0.0775 80 3.0758 3.1395 0.0328 0.0637 1.9433 81 -2.2189 -2.5990 2.6725 -0.3801 -0.1422 82 0.9411 0.6221 -0.4691 -0.3189 0.6799 83 -1.6736 -1.8203 -0.1639 -0.1467 0.8952 84 0.0191 -0.0387 0.0328 -0.0577 -1.7603 85 -3.1258 2.8253 2.6726 5.9512 2.2267 86 1.4489 1.2409 -0.1633 -0.2079 1.2736 87 3.1416 3.0226 -3.1082 -0.1189 0.0383 88 -0.0033 -0.3966 -0.4683 -0.3932 0.8396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4009 1.3161 1.5089 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4081 3.2267 1.5528 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4059 1.5089 1.3162 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.3713 1.5528 3.2267 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.424 1.5089 1.3161 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0797 1.0848 1.0746 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0795 1.0856 1.0734 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4188 1.3162 1.5089 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0769 1.0769 1.0769 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0797 1.0746 1.0848 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0795 1.0734 1.0856 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 81.7329 64.105 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 120.7878 121.8666 112.7364 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 119.8022 121.8239 112.8457 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 100.4401 98.0776 111.201 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 109.5652 108.8317 112.3193 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 114.8641 116.3092 107.7137 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 124.443 124.8103 124.8076 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.3373 119.6789 115.5069 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 118.1423 115.5031 119.6772 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 82.5129 100.0 64.0919 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 119.4126 112.7354 121.8667 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.3501 112.8461 121.8236 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 110.0621 111.2 98.0659 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 115.503 112.3207 108.8633 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 108.6453 107.7138 116.3095 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 82.4471 100.0 64.105 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 110.6008 112.3193 108.8317 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 107.9064 111.201 98.0776 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 119.0068 112.8457 121.8239 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 120.0452 112.7364 121.8666 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 111.8074 107.7137 116.3092 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 125.1866 124.8076 124.8103 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 116.7844 115.5069 119.6789 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.8795 119.6772 115.5031 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 81.6615 64.0919 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 104.5926 108.8633 112.3207 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 97.5685 98.0659 111.2 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 120.1967 121.8236 112.8461 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 121.3018 121.8667 112.7354 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 116.6737 116.3095 107.7138 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 106.1415 95.8761 114.6983 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -77.1244 -83.0643 -64.2486 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -156.5867 179.1072 -127.1343 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 20.1474 0.1668 53.9189 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -1.7221 -1.0747 -4.8225 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 175.012 179.9849 176.2306 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) -0.1328 0.0002 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -119.2849 -116.9705 -119.9055 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.5469 121.5984 119.2958 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.0778 -121.5906 -119.2973 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 120.77 121.4387 120.7973 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 0.6018 0.0076 -0.0015 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 118.6416 116.9847 119.9044 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) -0.5106 0.014 -0.0011 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -120.6788 -121.417 -120.7998 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -106.4945 -114.6734 -95.8911 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 144.6555 127.1606 -179.0979 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 8.5 4.8491 1.0918 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 76.7956 64.3066 83.0149 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -32.0543 -53.8594 -0.1918 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -168.2099 -176.1708 179.9979 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 0.0804 0.0 0.0002 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 118.2923 119.9044 116.9847 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -119.1244 -119.2973 -121.5906 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 118.7213 119.2958 121.5984 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -123.0667 -120.7998 -121.417 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) -0.4835 -0.0015 0.0076 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -117.821 -119.9055 -116.9705 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.3909 -0.0011 0.014 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 122.9741 120.7973 121.4387 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 104.7327 114.6983 95.8761 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -70.7115 -64.2486 -83.0643 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -4.6773 -4.8225 -1.0747 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 179.8785 176.2306 179.9849 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -148.9112 -127.1343 179.1072 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 35.6446 53.9189 0.1668 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -104.2977 -95.8911 -114.6734 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) -2.2152 1.0918 4.8491 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 161.8794 -179.0979 127.1606 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 71.1012 83.0149 64.3066 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 173.1836 179.9979 -176.1708 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -22.7218 -0.1918 -53.8594 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 -0.971435 -2.252102 1.447459 2 6 0 -0.275904 -1.036220 1.468888 3 6 0 -0.741611 0.156568 0.888491 4 6 0 0.929162 -0.337910 -0.719896 5 6 0 1.136882 -1.469211 0.119636 6 6 0 0.722769 -2.793689 -0.175900 7 1 0 -0.780083 -3.011287 2.190609 8 1 0 0.653947 -1.007869 2.011433 9 1 0 1.581602 -1.283701 1.082751 10 1 0 0.174342 -3.001693 -1.082391 11 1 0 1.147190 -3.642111 0.339186 12 1 0 -1.945568 -2.304997 0.984818 13 1 0 -0.526105 1.099116 1.368521 14 1 0 -1.753941 0.183405 0.514018 15 1 0 0.487339 -0.483108 -1.694308 16 1 0 1.641006 0.473588 -0.719244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400926 0.000000 3 C 2.483336 1.405876 0.000000 4 C 3.460322 2.594340 2.371265 0.000000 5 C 2.611711 2.000981 2.600582 1.424010 0.000000 6 C 2.408098 2.606027 3.461409 2.523763 1.418828 7 H 1.079468 2.162399 3.425245 4.305753 3.215848 8 H 2.123218 1.076931 2.136467 2.825729 2.006230 9 H 2.754780 1.913289 2.740333 2.137694 1.076931 10 H 2.876600 3.251896 3.833791 2.792292 2.172522 11 H 2.765676 3.176805 4.277764 3.476627 2.183987 12 H 1.079707 2.152184 2.741914 3.878086 3.308863 13 H 3.381599 2.152285 1.079475 2.923068 3.304775 14 H 2.723109 2.140994 1.079705 2.998892 3.353137 15 H 3.889481 3.300649 2.930931 1.079707 2.164416 16 H 4.353026 3.277497 2.891742 1.079468 2.175391 6 7 8 9 10 6 C 0.000000 7 H 2.811810 0.000000 8 H 2.824591 2.470270 0.000000 9 H 2.145195 3.128811 1.341296 0.000000 10 H 1.079705 3.409332 3.711752 3.101567 0.000000 11 H 1.079475 2.745922 3.158945 2.510717 1.837783 12 H 2.950611 1.819652 3.081227 3.673358 3.041834 13 H 4.370223 4.199493 2.499048 3.194042 4.828480 14 H 3.933594 3.737033 3.075599 3.688048 4.051128 15 H 2.774846 4.805271 3.746418 3.090375 2.610686 16 H 3.437074 5.145218 3.259692 2.517693 3.789532 11 12 13 14 15 11 H 0.000000 12 H 3.430724 0.000000 13 H 5.132122 3.708110 0.000000 14 H 4.804341 2.539787 1.753933 0.000000 15 H 3.814419 4.051670 3.593246 3.216252 0.000000 16 H 4.278212 4.846428 3.073502 3.623645 1.788005 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 1.217628 1.217838 -0.196332 2 6 0 0.985838 -0.016335 0.424704 3 6 0 1.159625 -1.264820 -0.197847 4 6 0 -1.211569 -1.246473 -0.198802 5 6 0 -1.014876 0.015925 0.430059 6 6 0 -1.189739 1.277194 -0.195797 7 1 0 1.435141 2.098565 0.388697 8 1 0 0.704269 -0.001822 1.464073 9 1 0 -0.636775 0.002170 1.438341 10 1 0 -1.460712 1.332640 -1.239474 11 1 0 -1.309586 2.179458 0.384566 12 1 0 1.579811 1.247329 -1.213053 13 1 0 1.523242 -2.099998 0.381400 14 1 0 1.624700 -1.291727 -1.171882 15 1 0 -1.591291 -1.274601 -1.209143 16 1 0 -1.550250 -2.091978 0.380566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3212469 3.9213309 2.3852300 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 228.6702578703 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= 2.26D-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. EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.410067687 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0086 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 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= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-01 1.65D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-02 2.82D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-04 2.33D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.91D-07 9.86D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-10 2.08D-06. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.41D-13 6.11D-08. 1 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.44D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 251 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18697 -10.18615 -10.18343 -10.18185 -10.17770 Alpha occ. eigenvalues -- -10.17688 -0.82240 -0.74265 -0.68060 -0.64230 Alpha occ. eigenvalues -- -0.60607 -0.51861 -0.48546 -0.44149 -0.43532 Alpha occ. eigenvalues -- -0.40490 -0.38878 -0.38232 -0.36018 -0.35517 Alpha occ. eigenvalues -- -0.31394 -0.20680 -0.17320 Alpha virt. eigenvalues -- -0.03578 -0.02263 0.07697 0.12106 0.13345 Alpha virt. eigenvalues -- 0.14261 0.16946 0.17357 0.17698 0.18449 Alpha virt. eigenvalues -- 0.18522 0.21694 0.27600 0.28608 0.33728 Alpha virt. eigenvalues -- 0.35931 0.40680 0.46371 0.47295 0.52713 Alpha virt. eigenvalues -- 0.55192 0.57054 0.58026 0.61321 0.61818 Alpha virt. eigenvalues -- 0.63188 0.63970 0.65098 0.71722 0.77030 Alpha virt. eigenvalues -- 0.80188 0.81389 0.82120 0.86115 0.86895 Alpha virt. eigenvalues -- 0.87061 0.88186 0.89819 0.93161 0.93890 Alpha virt. eigenvalues -- 0.95216 0.98086 0.99115 1.00403 1.14657 Alpha virt. eigenvalues -- 1.15653 1.24255 1.26709 1.30013 1.35297 Alpha virt. eigenvalues -- 1.39602 1.45575 1.61420 1.63129 1.71927 Alpha virt. eigenvalues -- 1.75079 1.78498 1.82853 1.87012 1.92726 Alpha virt. eigenvalues -- 1.94988 1.98158 1.99749 2.02014 2.05004 Alpha virt. eigenvalues -- 2.11780 2.14805 2.16794 2.28113 2.29301 Alpha virt. eigenvalues -- 2.31824 2.37592 2.39502 2.44966 2.52222 Alpha virt. eigenvalues -- 2.55917 2.57426 2.76306 2.77919 2.83369 Alpha virt. eigenvalues -- 2.89350 4.17474 4.24315 4.26545 4.34871 Alpha virt. eigenvalues -- 4.43686 4.70580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142738 0.616594 -0.038558 -0.006964 -0.060962 -0.006982 2 C 0.616594 4.969257 0.579972 -0.055444 -0.206315 -0.058376 3 C -0.038558 0.579972 5.132574 0.042374 -0.057688 -0.007138 4 C -0.006964 -0.055444 0.042374 5.129378 0.579237 -0.035649 5 C -0.060962 -0.206315 -0.057688 0.579237 4.973684 0.615972 6 C -0.006982 -0.058376 -0.007138 -0.035649 0.615972 5.139465 7 H 0.366488 -0.027600 0.004635 -0.000042 -0.000194 0.000916 8 H -0.056436 0.411585 -0.057003 0.003235 -0.057801 0.001902 9 H 0.001145 -0.040754 0.002214 -0.060261 0.398717 -0.059499 10 H 0.000137 0.000060 0.000613 -0.009170 -0.032803 0.369790 11 H 0.001626 -0.000774 -0.000053 0.004250 -0.026746 0.366635 12 H 0.373044 -0.034200 -0.010156 0.000591 0.000113 0.000021 13 H 0.004396 -0.026755 0.366606 -0.000905 -0.000020 0.000002 14 H -0.010434 -0.036068 0.372334 0.000483 0.000551 0.000633 15 H 0.000663 0.000490 0.000409 0.369498 -0.035327 -0.009344 16 H -0.000017 -0.000397 -0.000847 0.367199 -0.025971 0.004037 7 8 9 10 11 12 1 C 0.366488 -0.056436 0.001145 0.000137 0.001626 0.373044 2 C -0.027600 0.411585 -0.040754 0.000060 -0.000774 -0.034200 3 C 0.004635 -0.057003 0.002214 0.000613 -0.000053 -0.010156 4 C -0.000042 0.003235 -0.060261 -0.009170 0.004250 0.000591 5 C -0.000194 -0.057801 0.398717 -0.032803 -0.026746 0.000113 6 C 0.000916 0.001902 -0.059499 0.369790 0.366635 0.000021 7 H 0.557695 -0.006023 0.000758 0.000366 -0.001316 -0.042451 8 H -0.006023 0.640829 -0.044709 -0.000370 0.000771 0.005698 9 H 0.000758 -0.044709 0.666417 0.005725 -0.005648 -0.000313 10 H 0.000366 -0.000370 0.005725 0.555206 -0.041075 -0.001103 11 H -0.001316 0.000771 -0.005648 -0.041075 0.551383 0.000336 12 H -0.042451 0.005698 -0.000313 -0.001103 0.000336 0.558528 13 H -0.000246 -0.006332 0.000546 0.000002 -0.000001 0.000003 14 H 0.000048 0.005858 -0.000333 -0.000081 0.000005 0.005839 15 H 0.000005 -0.000360 0.005948 0.005369 0.000015 -0.000082 16 H 0.000000 0.000520 -0.005962 -0.000015 -0.000190 0.000002 13 14 15 16 1 C 0.004396 -0.010434 0.000663 -0.000017 2 C -0.026755 -0.036068 0.000490 -0.000397 3 C 0.366606 0.372334 0.000409 -0.000847 4 C -0.000905 0.000483 0.369498 0.367199 5 C -0.000020 0.000551 -0.035327 -0.025971 6 C 0.000002 0.000633 -0.009344 0.004037 7 H -0.000246 0.000048 0.000005 0.000000 8 H -0.006332 0.005858 -0.000360 0.000520 9 H 0.000546 -0.000333 0.005948 -0.005962 10 H 0.000002 -0.000081 0.005369 -0.000015 11 H -0.000001 0.000005 0.000015 -0.000190 12 H 0.000003 0.005839 -0.000082 0.000002 13 H 0.566436 -0.049055 0.000289 -0.000872 14 H -0.049055 0.570511 -0.000932 0.000266 15 H 0.000289 -0.000932 0.566129 -0.045401 16 H -0.000872 0.000266 -0.045401 0.557745 Mulliken charges: 1 1 C -0.326475 2 C -0.091276 3 C -0.330287 4 C -0.327809 5 C -0.064447 6 C -0.322387 7 H 0.146961 8 H 0.158637 9 H 0.136009 10 H 0.147348 11 H 0.150782 12 H 0.144131 13 H 0.145907 14 H 0.140374 15 H 0.142631 16 H 0.149903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035384 2 C 0.067361 3 C -0.044006 4 C -0.035274 5 C 0.071561 6 C -0.024257 APT charges: 1 1 C -0.823520 2 C -0.584652 3 C -0.919446 4 C -0.890422 5 C -0.543263 6 C -0.779703 7 H 0.524943 8 H 0.346203 9 H 0.303040 10 H 0.412528 11 H 0.523511 12 H 0.432082 13 H 0.549818 14 H 0.457862 15 H 0.438012 16 H 0.553007 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.133504 2 C -0.238449 3 C 0.088234 4 C 0.100598 5 C -0.240223 6 C 0.156336 Electronic spatial extent (au): = 589.8307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1154 Y= 0.2864 Z= 0.4270 Tot= 0.5269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5646 YY= -36.6981 ZZ= -35.8021 XY= 0.1253 XZ= 0.1274 YZ= -0.1890 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5430 YY= 1.3235 ZZ= 2.2195 XY= 0.1253 XZ= 0.1274 YZ= -0.1890 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6547 YYY= 2.5756 ZZZ= 0.1773 XYY= -0.1405 XXY= -2.0939 XXZ= -4.2073 XZZ= 0.1923 YZZ= 0.5572 YYZ= 3.0116 XYZ= 0.1541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -397.8820 YYYY= -333.2779 ZZZZ= -94.3654 XXXY= 1.2182 XXXZ= -0.4037 YYYX= 0.0565 YYYZ= 0.1704 ZZZX= 0.7806 ZZZY= -0.8161 XXYY= -107.0369 XXZZ= -74.5275 YYZZ= -71.9616 XXYZ= -0.3111 YYXZ= 0.0452 ZZXY= 0.1173 N-N= 2.286702578703D+02 E-N=-9.993936462042D+02 KE= 2.324147108631D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 144.090 1.007 226.444 -0.763 -2.429 81.422 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002707543 0.034638107 0.014003717 2 6 -0.110155892 0.012881859 0.075852418 3 6 -0.003825035 -0.014148107 0.018157613 4 6 0.008873965 -0.032237212 0.011500079 5 6 0.063408474 -0.041121617 -0.107218676 6 6 0.022645633 0.044388398 -0.000903310 7 1 0.008757506 -0.006182714 -0.001882304 8 1 -0.025197581 0.009003120 0.028197777 9 1 0.036074320 -0.010647138 -0.028209371 10 1 -0.001426036 0.000259476 -0.004415638 11 1 -0.003098031 -0.001417280 0.007965599 12 1 -0.002591038 0.000222293 -0.006584482 13 1 0.017439617 0.005639530 -0.003740152 14 1 -0.003570966 -0.007088554 -0.011987075 15 1 -0.007718556 -0.003374922 -0.002953443 16 1 -0.002323922 0.009184758 0.012217248 ------------------------------------------------------------------- Cartesian Forces: Max 0.110155892 RMS 0.030891411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089356387 RMS 0.025543355 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06905 -0.04557 -0.02652 -0.02478 0.00972 Eigenvalues --- 0.01057 0.01597 0.01920 0.02022 0.02096 Eigenvalues --- 0.02191 0.02204 0.02422 0.02484 0.02647 Eigenvalues --- 0.04913 0.05005 0.05121 0.05341 0.05371 Eigenvalues --- 0.05961 0.06068 0.06313 0.11071 0.11438 Eigenvalues --- 0.11692 0.12038 0.31090 0.34110 0.34995 Eigenvalues --- 0.36468 0.37238 0.37458 0.37552 0.37733 Eigenvalues --- 0.37812 0.38028 0.38090 0.38202 0.38981 Eigenvalues --- 0.44036 0.565481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D42 D35 1 0.57862 -0.57860 -0.16924 0.16840 0.16634 D4 D39 D20 D36 D17 1 -0.16565 0.16552 -0.16405 0.16246 -0.15960 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06534 -0.06534 0.00910 -0.06905 2 R2 -0.57862 0.57862 -0.00027 -0.04557 3 R3 0.00421 -0.00421 -0.01212 -0.02652 4 R4 0.00350 -0.00350 0.00299 -0.02478 5 R5 -0.06749 0.06749 -0.00068 0.00972 6 R6 0.00000 0.00000 0.00107 0.01057 7 R7 0.57860 -0.57860 0.00166 0.01597 8 R8 -0.00422 0.00422 -0.00311 0.01920 9 R9 -0.00350 0.00350 0.00447 0.02022 10 R10 -0.06575 0.06575 0.00215 0.02096 11 R11 -0.00350 0.00350 -0.00085 0.02191 12 R12 -0.00421 0.00421 -0.00012 0.02204 13 R13 0.06789 -0.06789 0.00941 0.02422 14 R14 0.00000 0.00000 -0.00790 0.02484 15 R15 0.00350 -0.00350 0.00089 0.02647 16 R16 0.00422 -0.00422 0.00693 0.04913 17 A1 0.11251 -0.11251 0.00530 0.05005 18 A2 -0.02100 0.02100 -0.00202 0.05121 19 A3 -0.02465 0.02465 0.00029 0.05341 20 A4 0.03815 -0.03815 0.00281 0.05371 21 A5 0.00765 -0.00765 0.00127 0.05961 22 A6 -0.02173 0.02173 0.00040 0.06068 23 A7 -0.00013 0.00013 -0.00490 0.06313 24 A8 -0.01385 0.01385 0.00271 0.11071 25 A9 0.01379 -0.01379 0.00357 0.11438 26 A10 -0.11219 0.11219 -0.01668 0.11692 27 A11 0.04112 -0.04112 -0.00124 0.12038 28 A12 0.03874 -0.03874 0.00041 0.31090 29 A13 -0.03828 0.03828 0.03868 0.34110 30 A14 -0.00489 0.00489 -0.00097 0.34995 31 A15 0.03110 -0.03110 -0.00093 0.36468 32 A16 -0.11347 0.11347 -0.00079 0.37238 33 A17 -0.00807 0.00807 0.00147 0.37458 34 A18 -0.03952 0.03952 -0.00224 0.37552 35 A19 0.03045 -0.03045 0.00481 0.37733 36 A20 0.03667 -0.03667 0.00642 0.37812 37 A21 0.02844 -0.02844 0.01051 0.38028 38 A22 0.00037 -0.00037 0.00036 0.38090 39 A23 0.01228 -0.01228 -0.00173 0.38202 40 A24 -0.01287 0.01287 -0.01008 0.38981 41 A25 0.11343 -0.11343 0.00716 0.44036 42 A26 0.00104 -0.00104 -0.10833 0.56548 43 A27 0.03426 -0.03426 0.000001000.00000 44 A28 -0.01423 0.01423 0.000001000.00000 45 A29 -0.01300 0.01300 0.000001000.00000 46 A30 -0.01341 0.01341 0.000001000.00000 47 D1 0.05777 -0.05777 0.000001000.00000 48 D2 0.05419 -0.05419 0.000001000.00000 49 D3 0.16924 -0.16924 0.000001000.00000 50 D4 0.16565 -0.16565 0.000001000.00000 51 D5 -0.01269 0.01269 0.000001000.00000 52 D6 -0.01628 0.01628 0.000001000.00000 53 D7 -0.00044 0.00044 0.000001000.00000 54 D8 -0.01025 0.01025 0.000001000.00000 55 D9 -0.00908 0.00908 0.000001000.00000 56 D10 0.00879 -0.00879 0.000001000.00000 57 D11 -0.00102 0.00102 0.000001000.00000 58 D12 0.00015 -0.00015 0.000001000.00000 59 D13 0.01025 -0.01025 0.000001000.00000 60 D14 0.00044 -0.00044 0.000001000.00000 61 D15 0.00161 -0.00161 0.000001000.00000 62 D16 0.05602 -0.05602 0.000001000.00000 63 D17 0.15960 -0.15960 0.000001000.00000 64 D18 -0.00535 0.00535 0.000001000.00000 65 D19 0.06047 -0.06047 0.000001000.00000 66 D20 0.16405 -0.16405 0.000001000.00000 67 D21 -0.00091 0.00091 0.000001000.00000 68 D22 -0.00031 0.00031 0.000001000.00000 69 D23 -0.00848 0.00848 0.000001000.00000 70 D24 -0.00413 0.00413 0.000001000.00000 71 D25 0.00299 -0.00299 0.000001000.00000 72 D26 -0.00519 0.00519 0.000001000.00000 73 D27 -0.00084 0.00084 0.000001000.00000 74 D28 0.00984 -0.00984 0.000001000.00000 75 D29 0.00167 -0.00167 0.000001000.00000 76 D30 0.00602 -0.00602 0.000001000.00000 77 D31 -0.05784 0.05784 0.000001000.00000 78 D32 -0.05396 0.05396 0.000001000.00000 79 D33 0.01113 -0.01113 0.000001000.00000 80 D34 0.01501 -0.01501 0.000001000.00000 81 D35 -0.16634 0.16634 0.000001000.00000 82 D36 -0.16246 0.16246 0.000001000.00000 83 D37 -0.05587 0.05587 0.000001000.00000 84 D38 0.00963 -0.00963 0.000001000.00000 85 D39 -0.16552 0.16552 0.000001000.00000 86 D40 -0.05874 0.05874 0.000001000.00000 87 D41 0.00676 -0.00676 0.000001000.00000 88 D42 -0.16840 0.16840 0.000001000.00000 RFO step: Lambda0=1.178750980D-03 Lambda=-4.55789631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.08517915 RMS(Int)= 0.00791229 Iteration 2 RMS(Cart)= 0.00802823 RMS(Int)= 0.00342452 Iteration 3 RMS(Cart)= 0.00014491 RMS(Int)= 0.00342362 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00342362 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00342362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64737 -0.04378 0.00000 -0.02739 -0.03154 2.61583 R2 4.55065 0.08936 0.00000 -0.04767 -0.04637 4.50427 R3 2.03990 0.00460 0.00000 0.00313 0.00313 2.04303 R4 2.04035 0.00515 0.00000 0.00575 0.00575 2.04610 R5 2.65672 -0.02827 0.00000 -0.00160 -0.00696 2.64976 R6 2.03511 -0.00731 0.00000 -0.00588 -0.00588 2.02922 R7 4.48104 0.07594 0.00000 0.00742 0.00614 4.48718 R8 2.03991 0.00674 0.00000 0.00193 0.00193 2.04184 R9 2.04035 0.00733 0.00000 0.00536 0.00536 2.04571 R10 2.69099 -0.04223 0.00000 -0.01559 -0.01010 2.68089 R11 2.04035 0.00628 0.00000 0.00036 0.00036 2.04071 R12 2.03990 0.00538 0.00000 0.00436 0.00436 2.04426 R13 2.68120 -0.05760 0.00000 0.00536 0.00917 2.69037 R14 2.03511 -0.01217 0.00000 0.02067 0.02067 2.05577 R15 2.04035 0.00438 0.00000 0.00039 0.00039 2.04074 R16 2.03991 0.00370 0.00000 0.00372 0.00372 2.04363 A1 1.42651 0.02723 0.00000 -0.04467 -0.04402 1.38249 A2 2.10814 -0.00198 0.00000 0.02029 0.01777 2.12592 A3 2.09094 -0.00500 0.00000 -0.00538 -0.00310 2.08785 A4 1.75301 0.01209 0.00000 -0.00070 -0.00117 1.75184 A5 1.91227 -0.03826 0.00000 0.02727 0.02752 1.93980 A6 2.00476 0.00606 0.00000 -0.00602 -0.00614 1.99862 A7 2.17194 0.04323 0.00000 -0.00915 -0.00840 2.16354 A8 2.04792 -0.02111 0.00000 -0.02559 -0.02662 2.02130 A9 2.06197 -0.02103 0.00000 0.03741 0.03638 2.09835 A10 1.44012 0.03181 0.00000 0.02020 0.01860 1.45872 A11 2.08414 -0.00577 0.00000 0.04175 0.04193 2.12607 A12 2.06560 -0.00918 0.00000 -0.04335 -0.04213 2.02347 A13 1.92095 0.00755 0.00000 -0.05481 -0.05382 1.86713 A14 2.01591 -0.04039 0.00000 0.00324 0.00345 2.01936 A15 1.89622 0.01385 0.00000 0.02375 0.02315 1.91937 A16 1.43897 0.03593 0.00000 0.04919 0.06455 1.50352 A17 1.93035 -0.03921 0.00000 -0.10733 -0.11215 1.81819 A18 1.88332 0.00664 0.00000 0.01274 0.00753 1.89085 A19 2.07706 -0.00742 0.00000 0.02697 0.02555 2.10261 A20 2.09518 -0.00710 0.00000 -0.02386 -0.02682 2.06837 A21 1.95141 0.01126 0.00000 0.02259 0.02354 1.97495 A22 2.18492 0.03709 0.00000 -0.12279 -0.12728 2.05764 A23 2.03827 -0.01790 0.00000 0.02599 0.02471 2.06299 A24 2.05738 -0.02031 0.00000 0.08713 0.08368 2.14106 A25 1.42526 0.03372 0.00000 0.13369 0.14637 1.57163 A26 1.82549 -0.03744 0.00000 -0.11453 -0.11505 1.71044 A27 1.70289 0.00949 0.00000 0.02071 0.01231 1.71520 A28 2.09783 -0.00417 0.00000 -0.01425 -0.01303 2.08480 A29 2.11712 -0.00222 0.00000 -0.00622 -0.00990 2.10722 A30 2.03634 0.00450 0.00000 0.00880 0.00895 2.04529 D1 1.85252 -0.05381 0.00000 -0.01185 -0.00997 1.84255 D2 -1.34608 -0.03150 0.00000 0.04588 0.04663 -1.29945 D3 -2.73295 -0.02372 0.00000 -0.04009 -0.03923 -2.77218 D4 0.35164 -0.00141 0.00000 0.01764 0.01737 0.36901 D5 -0.03006 -0.02466 0.00000 -0.01833 -0.01762 -0.04768 D6 3.05454 -0.00235 0.00000 0.03940 0.03898 3.09351 D7 -0.00232 0.00110 0.00000 0.04977 0.04306 0.04074 D8 -2.08191 -0.00272 0.00000 0.03298 0.03216 -2.04975 D9 2.10394 0.00026 0.00000 0.05060 0.05043 2.15437 D10 -2.09575 0.00035 0.00000 0.03481 0.02986 -2.06589 D11 2.10783 -0.00348 0.00000 0.01803 0.01896 2.12680 D12 0.01050 -0.00049 0.00000 0.03565 0.03723 0.04773 D13 2.07069 0.00353 0.00000 0.03032 0.02543 2.09612 D14 -0.00891 -0.00030 0.00000 0.01353 0.01453 0.00562 D15 -2.10624 0.00269 0.00000 0.03115 0.03280 -2.07344 D16 -1.85868 0.05200 0.00000 0.00585 0.00704 -1.85164 D17 2.52472 0.02611 0.00000 0.05547 0.05642 2.58113 D18 0.14835 0.02192 0.00000 0.01571 0.01591 0.16426 D19 1.34034 0.02950 0.00000 -0.05040 -0.04996 1.29037 D20 -0.55945 0.00361 0.00000 -0.00078 -0.00059 -0.56004 D21 -2.93582 -0.00058 0.00000 -0.04053 -0.04110 -2.97692 D22 0.00140 -0.00178 0.00000 -0.10684 -0.10423 -0.10283 D23 2.06459 0.00105 0.00000 -0.06600 -0.06470 1.99989 D24 -2.07911 -0.00514 0.00000 -0.09668 -0.09703 -2.17614 D25 2.07208 0.00339 0.00000 -0.05812 -0.05689 2.01519 D26 -2.14792 0.00623 0.00000 -0.01728 -0.01736 -2.16528 D27 -0.00844 0.00003 0.00000 -0.04796 -0.04969 -0.05813 D28 -2.05636 -0.00233 0.00000 -0.06843 -0.06650 -2.12286 D29 0.00682 0.00051 0.00000 -0.02759 -0.02697 -0.02015 D30 2.14630 -0.00569 0.00000 -0.05827 -0.05930 2.08700 D31 1.82793 -0.04966 0.00000 -0.20192 -0.19711 1.63082 D32 -1.23415 -0.03158 0.00000 -0.05942 -0.06141 -1.29556 D33 -0.08163 -0.02382 0.00000 -0.10716 -0.10599 -0.18763 D34 3.13947 -0.00574 0.00000 0.03534 0.02971 -3.11400 D35 -2.59899 -0.02195 0.00000 -0.16021 -0.15447 -2.75346 D36 0.62212 -0.00387 0.00000 -0.01772 -0.01877 0.60335 D37 -1.82034 0.05079 0.00000 0.18718 0.17982 -1.64052 D38 -0.03866 0.02658 0.00000 0.13035 0.12995 0.09128 D39 2.82533 0.01918 0.00000 0.08202 0.07783 2.90316 D40 1.24095 0.03267 0.00000 0.04060 0.03462 1.27557 D41 3.02262 0.00845 0.00000 -0.01622 -0.01525 3.00738 D42 -0.39657 0.00106 0.00000 -0.06455 -0.06737 -0.46393 Item Value Threshold Converged? Maximum Force 0.089356 0.000450 NO RMS Force 0.025543 0.000300 NO Maximum Displacement 0.460587 0.001800 NO RMS Displacement 0.087721 0.001200 NO Predicted change in Energy=-4.090074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018330 -2.257607 1.434526 2 6 0 -0.309986 -1.069098 1.476979 3 6 0 -0.744727 0.123588 0.881461 4 6 0 0.945752 -0.368039 -0.711929 5 6 0 1.300642 -1.446032 0.139304 6 6 0 0.724114 -2.720731 -0.124562 7 1 0 -0.850606 -3.046908 2.154043 8 1 0 0.623625 -1.099882 2.006607 9 1 0 1.825334 -1.218996 1.064836 10 1 0 0.109073 -2.853903 -1.002172 11 1 0 1.118012 -3.612903 0.342761 12 1 0 -1.988816 -2.285448 0.955224 13 1 0 -0.509052 1.089908 1.303542 14 1 0 -1.759615 0.122208 0.504771 15 1 0 0.401897 -0.549106 -1.627142 16 1 0 1.612275 0.481730 -0.774178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384235 0.000000 3 C 2.459843 1.402191 0.000000 4 C 3.469201 2.619099 2.374512 0.000000 5 C 2.777388 2.127340 2.682916 1.418666 0.000000 6 C 2.383558 2.522338 3.355552 2.435012 1.423681 7 H 1.081125 2.159263 3.417999 4.314747 3.354079 8 H 2.088928 1.073817 2.152956 2.833690 2.016182 9 H 3.049886 2.179890 2.905404 2.157473 1.087868 10 H 2.750292 3.083396 3.625259 2.638900 2.169079 11 H 2.755492 3.129948 4.209674 3.416312 2.184051 12 H 1.082750 2.137804 2.712314 3.881693 3.491543 13 H 3.388565 2.175089 1.080495 2.881699 3.325873 14 H 2.660351 2.113249 1.082541 3.006611 3.458050 15 H 3.782833 3.226877 2.839076 1.079897 2.175442 16 H 4.393452 3.341835 2.902562 1.081773 2.155883 6 7 8 9 10 6 C 0.000000 7 H 2.788938 0.000000 8 H 2.679390 2.446631 0.000000 9 H 2.209652 3.418814 1.531412 0.000000 10 H 1.079912 3.304532 3.520526 3.144996 0.000000 11 H 1.081442 2.734328 3.054190 2.598555 1.844691 12 H 2.952185 1.820030 3.055457 3.961953 2.925009 13 H 4.252193 4.237128 2.563676 3.292017 4.609993 14 H 3.827175 3.686420 3.070643 3.868379 3.823625 15 H 2.660362 4.701610 3.681935 3.117960 2.405914 16 H 3.386235 5.204954 3.348386 2.513928 3.665793 11 12 13 14 15 11 H 0.000000 12 H 3.433603 0.000000 13 H 5.068221 3.701898 0.000000 14 H 4.717843 2.460132 1.771549 0.000000 15 H 3.712168 3.924156 3.479239 3.109316 0.000000 16 H 4.272922 4.859625 3.030979 3.624170 1.804213 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 1.564261 0.790022 -0.183549 2 6 0 0.948269 -0.277174 0.447128 3 6 0 0.740023 -1.527412 -0.152603 4 6 0 -1.517807 -0.800546 -0.262964 5 6 0 -1.091223 0.326629 0.485446 6 6 0 -0.711575 1.496898 -0.230937 7 1 0 2.008813 1.602292 0.374504 8 1 0 0.623902 -0.100539 1.455428 9 1 0 -0.877082 0.190244 1.543274 10 1 0 -0.837239 1.527280 -1.303082 11 1 0 -0.591418 2.442720 0.279456 12 1 0 1.955685 0.666224 -1.185452 13 1 0 0.749060 -2.442965 0.421113 14 1 0 1.230182 -1.683127 -1.105174 15 1 0 -1.715834 -0.712402 -1.320883 16 1 0 -2.137754 -1.540221 0.225688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441251 3.7922547 2.4062144 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 228.3366694589 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= 2.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988340 0.004025 0.020099 0.150880 Ang= 17.52 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) = -234.447906861 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0091 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 -0.000789642 0.017507160 0.006013502 2 6 -0.086212552 0.016029178 0.054535059 3 6 -0.004028702 -0.013493721 0.012294825 4 6 0.018768264 -0.017023932 0.020754294 5 6 0.026134354 -0.031407385 -0.092835021 6 6 0.031145468 0.032446931 0.012934993 7 1 0.008172355 -0.004601597 -0.001947506 8 1 -0.012501200 0.007169178 0.017883962 9 1 0.021228377 -0.009401730 -0.020806570 10 1 -0.000098447 0.000527184 -0.003618091 11 1 -0.003570555 -0.002227747 0.005565925 12 1 -0.001696429 -0.000387038 -0.004980456 13 1 0.015603566 0.002775265 -0.002373426 14 1 -0.002208860 -0.003272647 -0.010280667 15 1 -0.005512064 -0.004383574 -0.001141249 16 1 -0.004433935 0.009744477 0.008000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.092835021 RMS 0.023802937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061398610 RMS 0.018455385 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 --- -0.06836 -0.03545 -0.02682 -0.01233 0.00971 Eigenvalues --- 0.01123 0.01590 0.01919 0.02008 0.02095 Eigenvalues --- 0.02184 0.02202 0.02385 0.02483 0.02708 Eigenvalues --- 0.04924 0.04992 0.05119 0.05333 0.05371 Eigenvalues --- 0.05951 0.06055 0.06323 0.11007 0.11446 Eigenvalues --- 0.12000 0.12362 0.31053 0.34103 0.35038 Eigenvalues --- 0.36459 0.37237 0.37459 0.37552 0.37731 Eigenvalues --- 0.37813 0.38029 0.38089 0.38200 0.38967 Eigenvalues --- 0.44082 0.571221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D42 D4 1 0.57464 -0.57324 0.17190 0.17145 -0.16884 D3 D17 D20 D39 D36 1 -0.16846 -0.16780 -0.16741 0.16657 0.16424 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06108 -0.06108 0.00489 -0.06836 2 R2 -0.57464 0.57464 -0.00366 -0.03545 3 R3 0.00430 -0.00430 0.01049 -0.02682 4 R4 0.00369 -0.00369 0.00545 -0.01233 5 R5 -0.06830 0.06830 -0.00059 0.00971 6 R6 -0.00022 0.00022 -0.00009 0.01123 7 R7 0.57324 -0.57324 0.00151 0.01590 8 R8 -0.00412 0.00412 -0.00270 0.01919 9 R9 -0.00328 0.00328 0.00475 0.02008 10 R10 -0.06457 0.06457 0.00225 0.02095 11 R11 -0.00346 0.00346 -0.00145 0.02184 12 R12 -0.00403 0.00403 0.00060 0.02202 13 R13 0.07009 -0.07009 0.00898 0.02385 14 R14 0.00075 -0.00075 -0.00442 0.02483 15 R15 0.00349 -0.00349 0.00096 0.02708 16 R16 0.00432 -0.00432 0.00537 0.04924 17 A1 0.10443 -0.10443 0.00432 0.04992 18 A2 -0.01619 0.01619 -0.00161 0.05119 19 A3 -0.02366 0.02366 0.00036 0.05333 20 A4 0.03599 -0.03599 0.00248 0.05371 21 A5 0.01397 -0.01397 0.00047 0.05951 22 A6 -0.02244 0.02244 0.00023 0.06055 23 A7 -0.00116 0.00116 -0.00328 0.06323 24 A8 -0.01406 0.01406 -0.00079 0.11007 25 A9 0.01522 -0.01522 0.00336 0.11446 26 A10 -0.11169 0.11169 0.00230 0.12000 27 A11 0.03893 -0.03893 -0.00857 0.12362 28 A12 0.03812 -0.03812 -0.00019 0.31053 29 A13 -0.03473 0.03473 0.02859 0.34103 30 A14 -0.01261 0.01261 -0.00037 0.35038 31 A15 0.03167 -0.03167 -0.00099 0.36459 32 A16 -0.10644 0.10644 -0.00071 0.37237 33 A17 -0.01410 0.01410 0.00089 0.37459 34 A18 -0.04190 0.04190 -0.00168 0.37552 35 A19 0.02415 -0.02415 0.00383 0.37731 36 A20 0.03836 -0.03836 0.00530 0.37813 37 A21 0.02688 -0.02688 0.00762 0.38029 38 A22 -0.00296 0.00296 0.00038 0.38089 39 A23 0.01257 -0.01257 -0.00085 0.38200 40 A24 -0.01088 0.01088 -0.00823 0.38967 41 A25 0.12125 -0.12125 0.00838 0.44082 42 A26 0.00180 -0.00180 -0.07728 0.57122 43 A27 0.03427 -0.03427 0.000001000.00000 44 A28 -0.01336 0.01336 0.000001000.00000 45 A29 -0.02483 0.02483 0.000001000.00000 46 A30 -0.01303 0.01303 0.000001000.00000 47 D1 0.06061 -0.06061 0.000001000.00000 48 D2 0.06099 -0.06099 0.000001000.00000 49 D3 0.16846 -0.16846 0.000001000.00000 50 D4 0.16884 -0.16884 0.000001000.00000 51 D5 -0.01173 0.01173 0.000001000.00000 52 D6 -0.01134 0.01134 0.000001000.00000 53 D7 -0.00252 0.00252 0.000001000.00000 54 D8 -0.00883 0.00883 0.000001000.00000 55 D9 -0.00402 0.00402 0.000001000.00000 56 D10 0.00769 -0.00769 0.000001000.00000 57 D11 0.00138 -0.00138 0.000001000.00000 58 D12 0.00620 -0.00620 0.000001000.00000 59 D13 0.00711 -0.00711 0.000001000.00000 60 D14 0.00080 -0.00080 0.000001000.00000 61 D15 0.00561 -0.00561 0.000001000.00000 62 D16 0.06077 -0.06077 0.000001000.00000 63 D17 0.16780 -0.16780 0.000001000.00000 64 D18 -0.00342 0.00342 0.000001000.00000 65 D19 0.06037 -0.06037 0.000001000.00000 66 D20 0.16741 -0.16741 0.000001000.00000 67 D21 -0.00381 0.00381 0.000001000.00000 68 D22 -0.00700 0.00700 0.000001000.00000 69 D23 -0.01000 0.01000 0.000001000.00000 70 D24 -0.00689 0.00689 0.000001000.00000 71 D25 -0.00040 0.00040 0.000001000.00000 72 D26 -0.00340 0.00340 0.000001000.00000 73 D27 -0.00028 0.00028 0.000001000.00000 74 D28 0.00546 -0.00546 0.000001000.00000 75 D29 0.00246 -0.00246 0.000001000.00000 76 D30 0.00557 -0.00557 0.000001000.00000 77 D31 -0.06971 0.06971 0.000001000.00000 78 D32 -0.06205 0.06205 0.000001000.00000 79 D33 0.00756 -0.00756 0.000001000.00000 80 D34 0.01521 -0.01521 0.000001000.00000 81 D35 -0.17190 0.17190 0.000001000.00000 82 D36 -0.16424 0.16424 0.000001000.00000 83 D37 -0.05593 0.05593 0.000001000.00000 84 D38 0.01428 -0.01428 0.000001000.00000 85 D39 -0.16657 0.16657 0.000001000.00000 86 D40 -0.06081 0.06081 0.000001000.00000 87 D41 0.00940 -0.00940 0.000001000.00000 88 D42 -0.17145 0.17145 0.000001000.00000 RFO step: Lambda0=3.482111102D-04 Lambda=-3.69858072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.08291337 RMS(Int)= 0.00812799 Iteration 2 RMS(Cart)= 0.00839901 RMS(Int)= 0.00334903 Iteration 3 RMS(Cart)= 0.00015258 RMS(Int)= 0.00334807 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00334807 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00334807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61583 -0.02563 0.00000 0.01171 0.01502 2.63085 R2 4.50427 0.06140 0.00000 -0.08286 -0.08243 4.42184 R3 2.04303 0.00333 0.00000 0.00353 0.00353 2.04656 R4 2.04610 0.00374 0.00000 -0.00017 -0.00017 2.04593 R5 2.64976 -0.02039 0.00000 -0.00262 0.00220 2.65196 R6 2.02922 -0.00225 0.00000 0.01585 0.01585 2.04507 R7 4.48718 0.05048 0.00000 -0.06925 -0.06966 4.41752 R8 2.04184 0.00496 0.00000 0.00403 0.00403 2.04587 R9 2.04571 0.00565 0.00000 -0.00031 -0.00031 2.04540 R10 2.68089 -0.03072 0.00000 0.00007 -0.00468 2.67621 R11 2.04071 0.00448 0.00000 0.00330 0.00330 2.04401 R12 2.04426 0.00446 0.00000 0.00188 0.00188 2.04614 R13 2.69037 -0.04076 0.00000 -0.02021 -0.02355 2.66682 R14 2.05577 -0.00942 0.00000 -0.00234 -0.00234 2.05343 R15 2.04074 0.00293 0.00000 0.00360 0.00360 2.04434 R16 2.04363 0.00294 0.00000 0.00257 0.00257 2.04620 A1 1.38249 0.02048 0.00000 0.10621 0.11924 1.50173 A2 2.12592 -0.00085 0.00000 -0.00069 -0.00301 2.12290 A3 2.08785 -0.00463 0.00000 -0.01767 -0.01790 2.06995 A4 1.75184 0.00620 0.00000 0.01294 0.00455 1.75639 A5 1.93980 -0.02686 0.00000 -0.10278 -0.10404 1.83576 A6 1.99862 0.00509 0.00000 0.01090 0.01150 2.01011 A7 2.16354 0.03263 0.00000 -0.12486 -0.13148 2.03206 A8 2.02130 -0.01486 0.00000 0.08220 0.07812 2.09942 A9 2.09835 -0.01777 0.00000 0.04272 0.03966 2.13801 A10 1.45872 0.02237 0.00000 0.05746 0.07291 1.53163 A11 2.12607 -0.00469 0.00000 -0.01180 -0.01431 2.11175 A12 2.02347 -0.00494 0.00000 0.01374 0.01176 2.03523 A13 1.86713 0.00334 0.00000 -0.00369 -0.01069 1.85644 A14 2.01936 -0.02900 0.00000 -0.09825 -0.10204 1.91732 A15 1.91937 0.01011 0.00000 0.02521 0.02578 1.94515 A16 1.50352 0.02908 0.00000 0.04855 0.04934 1.55287 A17 1.81819 -0.03018 0.00000 -0.01087 -0.01014 1.80806 A18 1.89085 0.00268 0.00000 -0.05429 -0.05570 1.83516 A19 2.10261 -0.00559 0.00000 -0.04072 -0.04007 2.06254 A20 2.06837 -0.00401 0.00000 0.03648 0.03681 2.10518 A21 1.97495 0.00811 0.00000 0.01167 0.01096 1.98591 A22 2.05764 0.02512 0.00000 -0.05809 -0.05973 1.99791 A23 2.06299 -0.01257 0.00000 0.03819 0.03588 2.09886 A24 2.14106 -0.01562 0.00000 -0.00109 -0.00258 2.13848 A25 1.57163 0.02706 0.00000 0.00636 0.00904 1.58067 A26 1.71044 -0.02864 0.00000 0.01408 0.01352 1.72396 A27 1.71520 0.00663 0.00000 0.00118 -0.00018 1.71502 A28 2.08480 -0.00203 0.00000 -0.02298 -0.02165 2.06315 A29 2.10722 -0.00265 0.00000 0.02306 0.02107 2.12828 A30 2.04529 0.00279 0.00000 -0.00693 -0.00676 2.03852 D1 1.84255 -0.03787 0.00000 -0.19056 -0.18390 1.65865 D2 -1.29945 -0.02042 0.00000 -0.01488 -0.01081 -1.31025 D3 -2.77218 -0.01804 0.00000 -0.11095 -0.10602 -2.87821 D4 0.36901 -0.00059 0.00000 0.06473 0.06707 0.43608 D5 -0.04768 -0.01800 0.00000 -0.12946 -0.12880 -0.17648 D6 3.09351 -0.00055 0.00000 0.04622 0.04429 3.13781 D7 0.04074 -0.00044 0.00000 -0.04310 -0.03792 0.00282 D8 -2.04975 -0.00045 0.00000 -0.02199 -0.01871 -2.06846 D9 2.15437 0.00207 0.00000 -0.01852 -0.01498 2.13939 D10 -2.06589 -0.00091 0.00000 -0.05153 -0.05120 -2.11709 D11 2.12680 -0.00091 0.00000 -0.03042 -0.03199 2.09481 D12 0.04773 0.00160 0.00000 -0.02695 -0.02826 0.01947 D13 2.09612 0.00180 0.00000 -0.02507 -0.02367 2.07245 D14 0.00562 0.00180 0.00000 -0.00396 -0.00445 0.00117 D15 -2.07344 0.00431 0.00000 -0.00049 -0.00072 -2.07417 D16 -1.85164 0.03776 0.00000 0.19814 0.19284 -1.65880 D17 2.58113 0.02039 0.00000 0.16798 0.16208 2.74322 D18 0.16426 0.01568 0.00000 0.11774 0.11657 0.28082 D19 1.29037 0.01958 0.00000 0.01510 0.01557 1.30594 D20 -0.56004 0.00221 0.00000 -0.01506 -0.01519 -0.57523 D21 -2.97692 -0.00250 0.00000 -0.06530 -0.06070 -3.03762 D22 -0.10283 0.00134 0.00000 0.06915 0.06673 -0.03610 D23 1.99989 0.00081 0.00000 0.03859 0.03719 2.03708 D24 -2.17614 -0.00462 0.00000 0.01968 0.01903 -2.15711 D25 2.01519 0.00308 0.00000 0.07320 0.07293 2.08813 D26 -2.16528 0.00254 0.00000 0.04264 0.04340 -2.12188 D27 -0.05813 -0.00288 0.00000 0.02373 0.02524 -0.03289 D28 -2.12286 -0.00079 0.00000 0.03677 0.03523 -2.08763 D29 -0.02015 -0.00132 0.00000 0.00621 0.00569 -0.01446 D30 2.08700 -0.00675 0.00000 -0.01270 -0.01247 2.07454 D31 1.63082 -0.03840 0.00000 -0.05380 -0.05409 1.57673 D32 -1.29556 -0.02127 0.00000 0.04988 0.05015 -1.24540 D33 -0.18763 -0.02001 0.00000 -0.06657 -0.06643 -0.25406 D34 -3.11400 -0.00288 0.00000 0.03711 0.03781 -3.07619 D35 -2.75346 -0.01977 0.00000 -0.08500 -0.08477 -2.83823 D36 0.60335 -0.00264 0.00000 0.01868 0.01947 0.62282 D37 -1.64052 0.04064 0.00000 0.06566 0.06439 -1.57613 D38 0.09128 0.02294 0.00000 0.08339 0.08277 0.17406 D39 2.90316 0.01685 0.00000 0.05809 0.05664 2.95980 D40 1.27557 0.02342 0.00000 -0.03828 -0.03768 1.23789 D41 3.00738 0.00572 0.00000 -0.02056 -0.01930 2.98808 D42 -0.46393 -0.00037 0.00000 -0.04585 -0.04543 -0.50936 Item Value Threshold Converged? Maximum Force 0.061399 0.000450 NO RMS Force 0.018455 0.000300 NO Maximum Displacement 0.354820 0.001800 NO RMS Displacement 0.086026 0.001200 NO Predicted change in Energy=-3.095732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965942 -2.214897 1.417307 2 6 0 -0.284464 -1.019054 1.626406 3 6 0 -0.732710 0.091468 0.894818 4 6 0 0.913700 -0.403208 -0.689239 5 6 0 1.342149 -1.476882 0.128839 6 6 0 0.707423 -2.707808 -0.142246 7 1 0 -0.861739 -3.053895 2.094134 8 1 0 0.636654 -1.007870 2.194369 9 1 0 1.860503 -1.280143 1.063380 10 1 0 0.090935 -2.781084 -1.028195 11 1 0 1.053696 -3.638303 0.289884 12 1 0 -1.886690 -2.194004 0.848147 13 1 0 -0.535223 1.100006 1.235309 14 1 0 -1.713161 0.010989 0.443393 15 1 0 0.347073 -0.635098 -1.580928 16 1 0 1.507386 0.498562 -0.771308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392183 0.000000 3 C 2.376281 1.403355 0.000000 4 C 3.354520 2.679006 2.337650 0.000000 5 C 2.744467 2.257915 2.711363 1.416191 0.000000 6 C 2.339939 2.638913 3.314428 2.377590 1.411221 7 H 1.082992 2.166240 3.368726 4.233850 3.347608 8 H 2.151524 1.082204 2.184614 2.959318 2.232512 9 H 2.997969 2.232947 2.938450 2.176493 1.086629 10 H 2.723607 3.208205 3.553580 2.538923 2.145976 11 H 2.715898 3.230700 4.179520 3.382916 2.186523 12 H 1.082662 2.133852 2.560709 3.662334 3.384830 13 H 3.347718 2.169389 1.082628 2.839527 3.374782 14 H 2.541931 2.121717 1.082379 2.890470 3.412862 15 H 3.634444 3.291390 2.796989 1.081642 2.149903 16 H 4.274370 3.356026 2.821300 1.082768 2.177141 6 7 8 9 10 6 C 0.000000 7 H 2.753805 0.000000 8 H 2.890427 2.538001 0.000000 9 H 2.195758 3.408703 1.688513 0.000000 10 H 1.081819 3.275813 3.718470 3.123921 0.000000 11 H 1.082803 2.695504 3.274166 2.609626 1.843656 12 H 2.823880 1.828229 3.096206 3.863020 2.788606 13 H 4.235714 4.254301 2.595425 3.381446 4.536340 14 H 3.687012 3.583766 3.102519 3.849998 3.635383 15 H 2.548683 4.562662 3.804693 3.114308 2.230780 16 H 3.363995 5.142320 3.438423 2.579643 3.581676 11 12 13 14 15 11 H 0.000000 12 H 3.323180 0.000000 13 H 5.086262 3.581460 0.000000 14 H 4.582182 2.248540 1.789029 0.000000 15 H 3.608115 3.649697 3.423481 2.959708 0.000000 16 H 4.294835 4.625181 2.925833 3.476370 1.813007 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 1.295510 1.069346 -0.216878 2 6 0 1.086557 -0.090736 0.523880 3 6 0 1.045232 -1.293641 -0.197728 4 6 0 -1.281888 -1.077496 -0.246734 5 6 0 -1.163053 0.102733 0.526915 6 6 0 -1.034241 1.287098 -0.229544 7 1 0 1.580761 2.001226 0.255460 8 1 0 0.807618 -0.028981 1.567693 9 1 0 -0.879278 0.044617 1.574224 10 1 0 -1.199313 1.232403 -1.297296 11 1 0 -1.101392 2.267467 0.225242 12 1 0 1.577176 0.975714 -1.258057 13 1 0 1.253583 -2.240377 0.284311 14 1 0 1.438122 -1.267917 -1.205955 15 1 0 -1.505768 -0.977225 -1.300192 16 1 0 -1.660217 -1.990751 0.195103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187208 3.7496891 2.4621904 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 228.5731975204 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= 2.35D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993809 -0.002556 -0.012080 -0.110413 Ang= -12.76 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) = -234.474700924 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0094 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 0.012091878 0.009587129 0.016340690 2 6 -0.081573653 0.009395271 0.021797730 3 6 0.009429025 -0.002498995 0.019438492 4 6 0.019141697 -0.009897089 0.020306097 5 6 0.004924434 -0.021133153 -0.080063954 6 6 0.024759341 0.018534286 0.016136540 7 1 0.005772725 -0.004391705 -0.001992779 8 1 -0.011145401 0.004871696 0.010885395 9 1 0.015424806 -0.006683693 -0.015659290 10 1 0.000277741 -0.001605923 -0.002461016 11 1 -0.002550031 -0.001558237 0.004412427 12 1 -0.000928647 -0.000690831 -0.003189378 13 1 0.011919096 0.003470804 -0.003978910 14 1 -0.000562033 -0.003169045 -0.007760422 15 1 -0.003649141 -0.001295077 -0.001279899 16 1 -0.003331837 0.007064563 0.007068275 ------------------------------------------------------------------- Cartesian Forces: Max 0.081573653 RMS 0.019599180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042735954 RMS 0.014815373 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08518 -0.03263 -0.01449 0.00003 0.00971 Eigenvalues --- 0.01131 0.01783 0.01910 0.01999 0.02092 Eigenvalues --- 0.02187 0.02351 0.02371 0.02485 0.02721 Eigenvalues --- 0.05005 0.05053 0.05120 0.05329 0.05369 Eigenvalues --- 0.05992 0.06101 0.06475 0.10725 0.11360 Eigenvalues --- 0.11829 0.14144 0.31849 0.34114 0.35042 Eigenvalues --- 0.36598 0.37238 0.37461 0.37551 0.37751 Eigenvalues --- 0.37820 0.38034 0.38090 0.38214 0.39041 Eigenvalues --- 0.44426 0.571841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63964 -0.54249 -0.15794 -0.14925 0.13973 R1 A1 A10 D39 D4 1 0.13726 0.13056 -0.12884 -0.11649 0.11647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06334 0.13726 -0.00300 -0.08518 2 R2 -0.57215 -0.54249 -0.00072 -0.03263 3 R3 0.00435 -0.00297 -0.00661 -0.01449 4 R4 0.00361 -0.00280 -0.02163 0.00003 5 R5 -0.06656 -0.14925 -0.00069 0.00971 6 R6 0.00025 0.00171 0.00092 0.01131 7 R7 0.56722 0.63964 -0.00449 0.01783 8 R8 -0.00403 0.00052 -0.00656 0.01910 9 R9 -0.00334 0.00183 0.00945 0.01999 10 R10 -0.06569 -0.15794 0.00476 0.02092 11 R11 -0.00337 0.00259 -0.00198 0.02187 12 R12 -0.00401 0.00033 0.01498 0.02351 13 R13 0.06753 0.13973 0.00627 0.02371 14 R14 0.00047 -0.00051 -0.00434 0.02485 15 R15 0.00357 -0.00246 -0.00017 0.02721 16 R16 0.00434 -0.00320 0.00324 0.05005 17 A1 0.10819 0.13056 0.01022 0.05053 18 A2 -0.02474 -0.01589 -0.00185 0.05120 19 A3 -0.02200 -0.04299 0.00065 0.05329 20 A4 0.03426 -0.03711 0.00434 0.05369 21 A5 0.01592 0.02078 0.00027 0.05992 22 A6 -0.02104 0.00898 0.00067 0.06101 23 A7 -0.00407 0.00074 -0.00494 0.06475 24 A8 -0.01328 0.01548 -0.00017 0.10725 25 A9 0.01661 -0.01709 0.00153 0.11360 26 A10 -0.10532 -0.12884 -0.00056 0.11829 27 A11 0.04016 0.02683 -0.00644 0.14144 28 A12 0.03299 0.05389 -0.00226 0.31849 29 A13 -0.03531 0.02977 0.04737 0.34114 30 A14 -0.02029 -0.01794 -0.00223 0.35042 31 A15 0.03079 -0.00332 -0.00086 0.36598 32 A16 -0.10403 -0.10580 -0.00134 0.37238 33 A17 -0.02062 -0.00905 0.00035 0.37461 34 A18 -0.03790 0.00362 -0.00243 0.37551 35 A19 0.02342 0.02690 0.00217 0.37751 36 A20 0.03803 0.03795 0.00709 0.37820 37 A21 0.02586 -0.00353 0.01093 0.38034 38 A22 -0.00472 0.01346 0.00068 0.38090 39 A23 0.01545 0.00421 -0.00132 0.38214 40 A24 -0.01296 -0.01595 -0.01019 0.39041 41 A25 0.11464 0.08653 0.01899 0.44426 42 A26 0.01142 0.03747 -0.12337 0.57184 43 A27 0.03172 -0.01610 0.000001000.00000 44 A28 -0.01560 -0.02696 0.000001000.00000 45 A29 -0.02486 -0.01662 0.000001000.00000 46 A30 -0.01489 0.00573 0.000001000.00000 47 D1 0.06339 0.07337 0.000001000.00000 48 D2 0.06621 0.08062 0.000001000.00000 49 D3 0.16904 0.10922 0.000001000.00000 50 D4 0.17186 0.11647 0.000001000.00000 51 D5 -0.01219 -0.01838 0.000001000.00000 52 D6 -0.00937 -0.01113 0.000001000.00000 53 D7 -0.00130 0.00455 0.000001000.00000 54 D8 -0.00733 0.01268 0.000001000.00000 55 D9 -0.00282 0.00142 0.000001000.00000 56 D10 0.00349 -0.00123 0.000001000.00000 57 D11 -0.00254 0.00690 0.000001000.00000 58 D12 0.00198 -0.00436 0.000001000.00000 59 D13 0.00630 -0.00324 0.000001000.00000 60 D14 0.00027 0.00489 0.000001000.00000 61 D15 0.00478 -0.00636 0.000001000.00000 62 D16 0.07295 0.07491 0.000001000.00000 63 D17 0.17352 0.11549 0.000001000.00000 64 D18 0.00008 -0.00442 0.000001000.00000 65 D19 0.06679 0.07105 0.000001000.00000 66 D20 0.16736 0.11163 0.000001000.00000 67 D21 -0.00609 -0.00828 0.000001000.00000 68 D22 -0.00146 0.01751 0.000001000.00000 69 D23 -0.00722 0.01618 0.000001000.00000 70 D24 -0.00386 0.00972 0.000001000.00000 71 D25 0.00215 0.00837 0.000001000.00000 72 D26 -0.00360 0.00705 0.000001000.00000 73 D27 -0.00024 0.00058 0.000001000.00000 74 D28 0.00681 0.01211 0.000001000.00000 75 D29 0.00106 0.01079 0.000001000.00000 76 D30 0.00442 0.00432 0.000001000.00000 77 D31 -0.07441 -0.05294 0.000001000.00000 78 D32 -0.06454 -0.05552 0.000001000.00000 79 D33 0.00338 0.01218 0.000001000.00000 80 D34 0.01326 0.00961 0.000001000.00000 81 D35 -0.17652 -0.10743 0.000001000.00000 82 D36 -0.16664 -0.11001 0.000001000.00000 83 D37 -0.06167 -0.08262 0.000001000.00000 84 D38 0.01237 0.00452 0.000001000.00000 85 D39 -0.16904 -0.11649 0.000001000.00000 86 D40 -0.06595 -0.07569 0.000001000.00000 87 D41 0.00810 0.01146 0.000001000.00000 88 D42 -0.17332 -0.10955 0.000001000.00000 RFO step: Lambda0=1.058094723D-04 Lambda=-5.03555408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.07288151 RMS(Int)= 0.00390307 Iteration 2 RMS(Cart)= 0.00428446 RMS(Int)= 0.00193787 Iteration 3 RMS(Cart)= 0.00002902 RMS(Int)= 0.00193776 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00193776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 -0.01691 0.00000 0.01598 0.01716 2.64801 R2 4.42184 0.04274 0.00000 -0.01356 -0.01298 4.40887 R3 2.04656 0.00271 0.00000 0.00365 0.00365 2.05021 R4 2.04593 0.00245 0.00000 0.00075 0.00075 2.04668 R5 2.65196 -0.01392 0.00000 0.01094 0.01174 2.66370 R6 2.04507 -0.00372 0.00000 0.01655 0.01655 2.06162 R7 4.41752 0.03444 0.00000 -0.02833 -0.02889 4.38863 R8 2.04587 0.00416 0.00000 0.00479 0.00479 2.05066 R9 2.04540 0.00398 0.00000 0.00095 0.00095 2.04635 R10 2.67621 -0.02233 0.00000 -0.03526 -0.03613 2.64008 R11 2.04401 0.00324 0.00000 0.00600 0.00600 2.05000 R12 2.04614 0.00352 0.00000 0.00203 0.00203 2.04817 R13 2.66682 -0.02645 0.00000 -0.04009 -0.04128 2.62554 R14 2.05343 -0.00732 0.00000 -0.00067 -0.00067 2.05276 R15 2.04434 0.00197 0.00000 0.00527 0.00527 2.04962 R16 2.04620 0.00228 0.00000 0.00163 0.00163 2.04783 A1 1.50173 0.01880 0.00000 0.12879 0.13352 1.63525 A2 2.12290 -0.00133 0.00000 -0.01747 -0.01874 2.10416 A3 2.06995 -0.00263 0.00000 0.00499 0.00811 2.07806 A4 1.75639 0.00427 0.00000 -0.00899 -0.01188 1.74451 A5 1.83576 -0.02254 0.00000 -0.11528 -0.11674 1.71902 A6 2.01011 0.00333 0.00000 0.00892 0.00664 2.01675 A7 2.03206 0.03466 0.00000 -0.04129 -0.04709 1.98497 A8 2.09942 -0.01728 0.00000 0.02218 0.02042 2.11984 A9 2.13801 -0.01965 0.00000 -0.00214 -0.00299 2.13502 A10 1.53163 0.01959 0.00000 0.10052 0.10541 1.63704 A11 2.11175 -0.00331 0.00000 -0.01798 -0.01715 2.09461 A12 2.03523 -0.00298 0.00000 0.02217 0.02453 2.05975 A13 1.85644 0.00160 0.00000 -0.03301 -0.03586 1.82058 A14 1.91732 -0.02443 0.00000 -0.12383 -0.12662 1.79070 A15 1.94515 0.00730 0.00000 0.02903 0.02461 1.96976 A16 1.55287 0.02309 0.00000 -0.01766 -0.01631 1.53655 A17 1.80806 -0.02311 0.00000 0.03236 0.03167 1.83973 A18 1.83516 0.00082 0.00000 -0.05125 -0.05064 1.78452 A19 2.06254 -0.00333 0.00000 -0.01463 -0.01353 2.04901 A20 2.10518 -0.00304 0.00000 0.02998 0.02760 2.13278 A21 1.98591 0.00527 0.00000 0.00474 0.00505 1.99097 A22 1.99791 0.03122 0.00000 0.08746 0.09114 2.08905 A23 2.09886 -0.01607 0.00000 -0.03054 -0.03187 2.06700 A24 2.13848 -0.01830 0.00000 -0.05445 -0.05642 2.08207 A25 1.58067 0.02103 0.00000 -0.05119 -0.05006 1.53061 A26 1.72396 -0.02161 0.00000 0.05460 0.05500 1.77896 A27 1.71502 0.00461 0.00000 -0.01080 -0.01155 1.70347 A28 2.06315 -0.00094 0.00000 -0.00401 -0.00224 2.06091 A29 2.12828 -0.00241 0.00000 0.01735 0.01548 2.14376 A30 2.03852 0.00160 0.00000 -0.00977 -0.00980 2.02873 D1 1.65865 -0.03188 0.00000 -0.16744 -0.16456 1.49408 D2 -1.31025 -0.01592 0.00000 -0.03425 -0.03191 -1.34216 D3 -2.87821 -0.01538 0.00000 -0.09969 -0.09851 -2.97671 D4 0.43608 0.00058 0.00000 0.03350 0.03414 0.47022 D5 -0.17648 -0.01622 0.00000 -0.10656 -0.10688 -0.28336 D6 3.13781 -0.00026 0.00000 0.02663 0.02577 -3.11961 D7 0.00282 0.00046 0.00000 -0.06099 -0.05729 -0.05447 D8 -2.06846 -0.00033 0.00000 -0.05286 -0.04951 -2.11797 D9 2.13939 0.00225 0.00000 -0.05361 -0.05024 2.08915 D10 -2.11709 -0.00167 0.00000 -0.06580 -0.06513 -2.18223 D11 2.09481 -0.00246 0.00000 -0.05767 -0.05735 2.03746 D12 0.01947 0.00012 0.00000 -0.05842 -0.05808 -0.03860 D13 2.07245 0.00128 0.00000 -0.02882 -0.03041 2.04204 D14 0.00117 0.00049 0.00000 -0.02069 -0.02263 -0.02146 D15 -2.07417 0.00307 0.00000 -0.02145 -0.02336 -2.09752 D16 -1.65880 0.03138 0.00000 0.17062 0.16817 -1.49062 D17 2.74322 0.01789 0.00000 0.15003 0.14816 2.89137 D18 0.28082 0.01358 0.00000 0.08668 0.08619 0.36702 D19 1.30594 0.01546 0.00000 0.03671 0.03669 1.34263 D20 -0.57523 0.00197 0.00000 0.01612 0.01667 -0.55856 D21 -3.03762 -0.00234 0.00000 -0.04723 -0.04529 -3.08291 D22 -0.03610 0.00042 0.00000 0.08616 0.08262 0.04652 D23 2.03708 0.00053 0.00000 0.06995 0.06748 2.10457 D24 -2.15711 -0.00359 0.00000 0.06764 0.06458 -2.09253 D25 2.08813 0.00345 0.00000 0.09505 0.09282 2.18095 D26 -2.12188 0.00355 0.00000 0.07884 0.07769 -2.04419 D27 -0.03289 -0.00057 0.00000 0.07654 0.07479 0.04190 D28 -2.08763 -0.00044 0.00000 0.04134 0.04301 -2.04462 D29 -0.01446 -0.00033 0.00000 0.02513 0.02788 0.01342 D30 2.07454 -0.00445 0.00000 0.02282 0.02498 2.09952 D31 1.57673 -0.02967 0.00000 0.03818 0.03827 1.61500 D32 -1.24540 -0.01649 0.00000 0.03947 0.03888 -1.20652 D33 -0.25406 -0.01557 0.00000 0.01277 0.01270 -0.24136 D34 -3.07619 -0.00239 0.00000 0.01406 0.01331 -3.06288 D35 -2.83823 -0.01504 0.00000 -0.02791 -0.02787 -2.86611 D36 0.62282 -0.00186 0.00000 -0.02663 -0.02726 0.59555 D37 -1.57613 0.03101 0.00000 -0.02936 -0.03105 -1.60719 D38 0.17406 0.01779 0.00000 0.00445 0.00417 0.17823 D39 2.95980 0.01248 0.00000 0.01384 0.01340 2.97320 D40 1.23789 0.01826 0.00000 -0.02493 -0.02632 1.21157 D41 2.98808 0.00503 0.00000 0.00888 0.00890 2.99698 D42 -0.50936 -0.00027 0.00000 0.01826 0.01813 -0.49123 Item Value Threshold Converged? Maximum Force 0.042736 0.000450 NO RMS Force 0.014815 0.000300 NO Maximum Displacement 0.347605 0.001800 NO RMS Displacement 0.074265 0.001200 NO Predicted change in Energy=-2.451427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914621 -2.200182 1.430811 2 6 0 -0.312297 -0.976948 1.753995 3 6 0 -0.703691 0.086939 0.916235 4 6 0 0.892142 -0.395445 -0.700551 5 6 0 1.268752 -1.498895 0.069108 6 6 0 0.690001 -2.738157 -0.175114 7 1 0 -0.814128 -3.055795 2.090271 8 1 0 0.581114 -0.929610 2.378314 9 1 0 1.764307 -1.321716 1.019382 10 1 0 0.084449 -2.851846 -1.067727 11 1 0 1.047826 -3.653777 0.280882 12 1 0 -1.788551 -2.203548 0.791083 13 1 0 -0.491914 1.111331 1.204939 14 1 0 -1.632480 -0.012259 0.368382 15 1 0 0.332363 -0.588435 -1.609521 16 1 0 1.476321 0.517123 -0.726418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401265 0.000000 3 C 2.353763 1.409569 0.000000 4 C 3.326285 2.795284 2.322363 0.000000 5 C 2.667050 2.368753 2.668899 1.397072 0.000000 6 C 2.333072 2.797842 3.333855 2.409408 1.389377 7 H 1.084924 2.164838 3.356685 4.216338 3.293544 8 H 2.179298 1.090963 2.195853 3.140299 2.475755 9 H 2.849146 2.229530 2.843583 2.139350 1.086273 10 H 2.768664 3.410977 3.632317 2.611722 2.127309 11 H 2.699347 3.344459 4.179047 3.406490 2.176505 12 H 1.083058 2.147340 2.537501 3.560944 3.219454 13 H 3.346015 2.166710 1.085163 2.795867 3.347138 14 H 2.535958 2.143229 1.082881 2.768241 3.273651 15 H 3.660098 3.446703 2.812290 1.084815 2.126865 16 H 4.213548 3.403506 2.763299 1.083843 2.177217 6 7 8 9 10 6 C 0.000000 7 H 2.737749 0.000000 8 H 3.130925 2.559363 0.000000 9 H 2.141789 3.286664 1.844014 0.000000 10 H 1.084610 3.289679 3.977043 3.085328 0.000000 11 H 1.083665 2.664272 3.469600 2.548967 1.841177 12 H 2.713405 1.834043 3.123705 3.667771 2.717277 13 H 4.256763 4.272303 2.587207 3.323354 4.604778 14 H 3.622130 3.591339 3.127516 3.698194 3.615730 15 H 2.608972 4.592469 4.010125 3.082093 2.340520 16 H 3.393978 5.093687 3.540310 2.551879 3.661114 11 12 13 14 15 11 H 0.000000 12 H 3.226221 0.000000 13 H 5.092242 3.583429 0.000000 14 H 4.522426 2.237137 1.806425 0.000000 15 H 3.671761 3.587445 3.389663 2.846872 0.000000 16 H 4.312153 4.512677 2.820846 3.338184 1.819552 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 1.125832 1.183311 -0.253073 2 6 0 1.234818 0.014543 0.512202 3 6 0 1.144873 -1.170364 -0.245948 4 6 0 -1.176201 -1.216697 -0.183966 5 6 0 -1.133831 -0.007475 0.514460 6 6 0 -1.206141 1.192524 -0.182061 7 1 0 1.330715 2.152894 0.188506 8 1 0 1.093916 0.027106 1.593955 9 1 0 -0.748617 -0.010108 1.530133 10 1 0 -1.462606 1.156853 -1.235309 11 1 0 -1.330820 2.150356 0.309203 12 1 0 1.252912 1.122817 -1.326948 13 1 0 1.443832 -2.117911 0.190352 14 1 0 1.351714 -1.112051 -1.307290 15 1 0 -1.492954 -1.183426 -1.220973 16 1 0 -1.374192 -2.161579 0.308693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5025658 3.7098656 2.4319749 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 227.9359423793 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= 2.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998227 -0.001135 -0.027314 -0.052879 Ang= -6.83 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) = -234.496529224 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0097 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 0.015245000 0.007060962 0.022671365 2 6 -0.063418633 0.002823223 -0.002808402 3 6 0.014104157 0.002483528 0.022302862 4 6 0.004574370 -0.005415654 0.009754720 5 6 0.015010861 -0.013433711 -0.049837212 6 6 0.007566285 0.010067565 0.007677112 7 1 0.003374074 -0.003753901 -0.002358930 8 1 -0.011914957 0.003213029 0.006136052 9 1 0.013875065 -0.004610089 -0.011175758 10 1 0.000102893 -0.002231169 -0.001814227 11 1 -0.001271999 0.000337813 0.004088545 12 1 -0.000539168 0.000049369 -0.001554313 13 1 0.007798007 0.002349613 -0.004226598 14 1 0.000222731 -0.002984448 -0.004565413 15 1 -0.002765059 0.000592200 -0.001299479 16 1 -0.001963626 0.003451670 0.007009677 ------------------------------------------------------------------- Cartesian Forces: Max 0.063418633 RMS 0.014117595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029163366 RMS 0.010415428 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08507 -0.02148 -0.00660 0.00852 0.00971 Eigenvalues --- 0.01234 0.01778 0.01921 0.01965 0.02101 Eigenvalues --- 0.02191 0.02353 0.02364 0.02495 0.03008 Eigenvalues --- 0.05000 0.05105 0.05190 0.05329 0.05469 Eigenvalues --- 0.05941 0.06089 0.06464 0.10693 0.11164 Eigenvalues --- 0.11926 0.13865 0.31858 0.33963 0.35047 Eigenvalues --- 0.36451 0.37235 0.37461 0.37549 0.37750 Eigenvalues --- 0.37863 0.38033 0.38088 0.38194 0.39241 Eigenvalues --- 0.44365 0.571181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64487 -0.54200 -0.15629 -0.15142 0.14143 R1 A10 A1 D39 D4 1 0.13627 -0.13446 0.12300 -0.11509 0.11368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06670 0.13627 -0.00345 -0.08507 2 R2 -0.57315 -0.54200 0.00603 -0.02148 3 R3 0.00439 -0.00307 -0.00771 -0.00660 4 R4 0.00360 -0.00262 -0.01328 0.00852 5 R5 -0.06687 -0.15142 0.00078 0.00971 6 R6 0.00055 0.00078 0.00502 0.01234 7 R7 0.56824 0.64487 0.00491 0.01778 8 R8 -0.00395 0.00040 -0.00707 0.01921 9 R9 -0.00334 0.00207 0.00889 0.01965 10 R10 -0.06602 -0.15629 0.00489 0.02101 11 R11 -0.00326 0.00242 -0.00337 0.02191 12 R12 -0.00400 0.00039 0.01058 0.02353 13 R13 0.06408 0.14143 0.00223 0.02364 14 R14 0.00037 0.00007 -0.00649 0.02495 15 R15 0.00366 -0.00264 -0.00949 0.03008 16 R16 0.00434 -0.00316 0.00278 0.05000 17 A1 0.11377 0.12300 -0.00144 0.05105 18 A2 -0.03328 -0.01621 0.00665 0.05190 19 A3 -0.01902 -0.04146 0.00165 0.05329 20 A4 0.03679 -0.03534 0.00668 0.05469 21 A5 0.01048 0.02646 0.00011 0.05941 22 A6 -0.01835 0.00683 0.00058 0.06089 23 A7 -0.00394 0.00687 0.00404 0.06464 24 A8 -0.01298 0.01231 0.00048 0.10693 25 A9 0.01516 -0.01850 -0.00024 0.11164 26 A10 -0.10337 -0.13446 -0.00309 0.11926 27 A11 0.04282 0.02734 -0.00407 0.13865 28 A12 0.02744 0.04592 -0.00210 0.31858 29 A13 -0.04012 0.02915 0.03339 0.33963 30 A14 -0.01926 -0.00837 -0.00273 0.35047 31 A15 0.02631 -0.00378 -0.00015 0.36451 32 A16 -0.10465 -0.10019 -0.00066 0.37235 33 A17 -0.01984 -0.01411 0.00042 0.37461 34 A18 -0.03696 0.00676 -0.00127 0.37549 35 A19 0.02458 0.02804 0.00041 0.37750 36 A20 0.03189 0.03134 0.00126 0.37863 37 A21 0.02427 -0.00432 0.00640 0.38033 38 A22 -0.00251 0.00735 0.00037 0.38088 39 A23 0.01465 0.00648 -0.00085 0.38194 40 A24 -0.01394 -0.01291 -0.00106 0.39241 41 A25 0.10911 0.08931 0.01440 0.44365 42 A26 0.01388 0.03184 -0.08529 0.57118 43 A27 0.03248 -0.01449 0.000001000.00000 44 A28 -0.01744 -0.02716 0.000001000.00000 45 A29 -0.01952 -0.01612 0.000001000.00000 46 A30 -0.01599 0.00675 0.000001000.00000 47 D1 0.05977 0.08091 0.000001000.00000 48 D2 0.06286 0.08207 0.000001000.00000 49 D3 0.16715 0.11251 0.000001000.00000 50 D4 0.17024 0.11368 0.000001000.00000 51 D5 -0.01504 -0.01368 0.000001000.00000 52 D6 -0.01195 -0.01252 0.000001000.00000 53 D7 0.00058 0.01141 0.000001000.00000 54 D8 -0.00631 0.01758 0.000001000.00000 55 D9 -0.00339 0.00644 0.000001000.00000 56 D10 0.00001 0.00431 0.000001000.00000 57 D11 -0.00687 0.01049 0.000001000.00000 58 D12 -0.00395 -0.00065 0.000001000.00000 59 D13 0.00669 -0.00094 0.000001000.00000 60 D14 -0.00019 0.00524 0.000001000.00000 61 D15 0.00273 -0.00590 0.000001000.00000 62 D16 0.07345 0.06379 0.000001000.00000 63 D17 0.17501 0.10706 0.000001000.00000 64 D18 -0.00196 -0.01271 0.000001000.00000 65 D19 0.06474 0.06874 0.000001000.00000 66 D20 0.16630 0.11201 0.000001000.00000 67 D21 -0.01066 -0.00776 0.000001000.00000 68 D22 0.00230 0.01450 0.000001000.00000 69 D23 -0.00493 0.01279 0.000001000.00000 70 D24 -0.00220 0.00522 0.000001000.00000 71 D25 0.00252 0.00424 0.000001000.00000 72 D26 -0.00471 0.00253 0.000001000.00000 73 D27 -0.00198 -0.00504 0.000001000.00000 74 D28 0.00813 0.00798 0.000001000.00000 75 D29 0.00089 0.00627 0.000001000.00000 76 D30 0.00363 -0.00129 0.000001000.00000 77 D31 -0.07073 -0.05636 0.000001000.00000 78 D32 -0.06197 -0.05713 0.000001000.00000 79 D33 0.00435 0.00947 0.000001000.00000 80 D34 0.01312 0.00871 0.000001000.00000 81 D35 -0.17786 -0.10880 0.000001000.00000 82 D36 -0.16909 -0.10956 0.000001000.00000 83 D37 -0.06113 -0.07543 0.000001000.00000 84 D38 0.01195 0.00668 0.000001000.00000 85 D39 -0.16936 -0.11509 0.000001000.00000 86 D40 -0.06471 -0.07106 0.000001000.00000 87 D41 0.00837 0.01105 0.000001000.00000 88 D42 -0.17294 -0.11072 0.000001000.00000 RFO step: Lambda0=1.393118617D-04 Lambda=-3.43237820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.07981556 RMS(Int)= 0.00393576 Iteration 2 RMS(Cart)= 0.00449421 RMS(Int)= 0.00160283 Iteration 3 RMS(Cart)= 0.00001565 RMS(Int)= 0.00160279 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00160279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64801 -0.01390 0.00000 0.01077 0.00889 2.65690 R2 4.40887 0.02916 0.00000 -0.09379 -0.09448 4.31438 R3 2.05021 0.00184 0.00000 0.00036 0.00036 2.05057 R4 2.04668 0.00135 0.00000 0.00216 0.00216 2.04884 R5 2.66370 -0.01197 0.00000 -0.03175 -0.03218 2.63152 R6 2.06162 -0.00611 0.00000 -0.00315 -0.00315 2.05847 R7 4.38863 0.02208 0.00000 -0.09652 -0.09591 4.29273 R8 2.05066 0.00262 0.00000 0.00140 0.00140 2.05207 R9 2.04635 0.00239 0.00000 0.00285 0.00285 2.04920 R10 2.64008 -0.00964 0.00000 0.02521 0.02584 2.66592 R11 2.05000 0.00241 0.00000 0.00040 0.00040 2.05041 R12 2.04817 0.00168 0.00000 0.00182 0.00182 2.04999 R13 2.62554 -0.01209 0.00000 -0.00522 -0.00340 2.62214 R14 2.05276 -0.00420 0.00000 0.01336 0.01336 2.06612 R15 2.04962 0.00167 0.00000 0.00155 0.00155 2.05117 R16 2.04783 0.00101 0.00000 0.00294 0.00294 2.05077 A1 1.63525 0.01214 0.00000 0.08462 0.08258 1.71783 A2 2.10416 0.00056 0.00000 0.03691 0.03790 2.14207 A3 2.07806 -0.00227 0.00000 -0.04631 -0.04599 2.03207 A4 1.74451 0.00369 0.00000 -0.05424 -0.05462 1.68989 A5 1.71902 -0.01598 0.00000 -0.01217 -0.01055 1.70846 A6 2.01675 0.00149 0.00000 0.00027 -0.00073 2.01602 A7 1.98497 0.02544 0.00000 0.01333 0.01350 1.99847 A8 2.11984 -0.01332 0.00000 0.04158 0.03875 2.15859 A9 2.13502 -0.01482 0.00000 -0.07972 -0.08054 2.05448 A10 1.63704 0.01335 0.00000 -0.02338 -0.02332 1.61372 A11 2.09461 -0.00012 0.00000 0.01658 0.01376 2.10837 A12 2.05975 -0.00270 0.00000 0.03423 0.03383 2.09358 A13 1.82058 0.00100 0.00000 -0.03762 -0.03713 1.78345 A14 1.79070 -0.01757 0.00000 -0.03935 -0.03894 1.75176 A15 1.96976 0.00411 0.00000 0.00843 0.00593 1.97569 A16 1.53655 0.01497 0.00000 0.12809 0.12969 1.66624 A17 1.83973 -0.01674 0.00000 -0.07254 -0.07142 1.76830 A18 1.78452 0.00137 0.00000 -0.05017 -0.05395 1.73057 A19 2.04901 -0.00017 0.00000 -0.02692 -0.02568 2.02334 A20 2.13278 -0.00375 0.00000 0.00756 0.00939 2.14217 A21 1.99097 0.00355 0.00000 0.01496 0.01196 2.00293 A22 2.08905 0.02122 0.00000 -0.04445 -0.04679 2.04226 A23 2.06700 -0.01079 0.00000 0.07036 0.06730 2.13429 A24 2.08207 -0.01228 0.00000 -0.05415 -0.05330 2.02877 A25 1.53061 0.01366 0.00000 0.02075 0.02450 1.55512 A26 1.77896 -0.01518 0.00000 -0.04811 -0.04991 1.72904 A27 1.70347 0.00381 0.00000 0.03623 0.03627 1.73974 A28 2.06091 0.00067 0.00000 0.03700 0.03677 2.09768 A29 2.14376 -0.00301 0.00000 -0.03166 -0.03243 2.11134 A30 2.02873 0.00125 0.00000 -0.00928 -0.00858 2.02015 D1 1.49408 -0.02386 0.00000 -0.05088 -0.05429 1.43979 D2 -1.34216 -0.01243 0.00000 0.04883 0.04843 -1.29373 D3 -2.97671 -0.01180 0.00000 -0.05428 -0.05560 -3.03232 D4 0.47022 -0.00037 0.00000 0.04543 0.04712 0.51734 D5 -0.28336 -0.01199 0.00000 -0.07752 -0.07822 -0.36158 D6 -3.11961 -0.00056 0.00000 0.02219 0.02450 -3.09510 D7 -0.05447 0.00387 0.00000 0.08965 0.08824 0.03377 D8 -2.11797 0.00124 0.00000 0.05048 0.04952 -2.06845 D9 2.08915 0.00280 0.00000 0.06182 0.06159 2.15074 D10 -2.18223 -0.00039 0.00000 0.04072 0.04086 -2.14137 D11 2.03746 -0.00302 0.00000 0.00155 0.00213 2.03959 D12 -0.03860 -0.00146 0.00000 0.01289 0.01420 -0.02440 D13 2.04204 0.00152 0.00000 0.05804 0.05722 2.09926 D14 -0.02146 -0.00111 0.00000 0.01888 0.01850 -0.00296 D15 -2.09752 0.00045 0.00000 0.03022 0.03057 -2.06696 D16 -1.49062 0.02295 0.00000 0.06300 0.06200 -1.42862 D17 2.89137 0.01335 0.00000 0.11797 0.11740 3.00877 D18 0.36702 0.00971 0.00000 0.01186 0.00998 0.37700 D19 1.34263 0.01180 0.00000 -0.01358 -0.01192 1.33071 D20 -0.55856 0.00219 0.00000 0.04139 0.04347 -0.51508 D21 -3.08291 -0.00144 0.00000 -0.06473 -0.06395 3.13632 D22 0.04652 -0.00369 0.00000 0.02045 0.02294 0.06946 D23 2.10457 -0.00126 0.00000 0.02222 0.02173 2.12629 D24 -2.09253 -0.00349 0.00000 -0.01259 -0.01008 -2.10261 D25 2.18095 0.00101 0.00000 0.02095 0.02217 2.20312 D26 -2.04419 0.00344 0.00000 0.02273 0.02096 -2.02323 D27 0.04190 0.00121 0.00000 -0.01208 -0.01085 0.03105 D28 -2.04462 -0.00122 0.00000 -0.00036 0.00122 -2.04340 D29 0.01342 0.00121 0.00000 0.00142 0.00000 0.01343 D30 2.09952 -0.00102 0.00000 -0.03340 -0.03181 2.06771 D31 1.61500 -0.02178 0.00000 -0.11718 -0.11688 1.49812 D32 -1.20652 -0.01304 0.00000 -0.01017 -0.00739 -1.21391 D33 -0.24136 -0.01074 0.00000 -0.09982 -0.10028 -0.34164 D34 -3.06288 -0.00200 0.00000 0.00720 0.00920 -3.05367 D35 -2.86611 -0.01101 0.00000 -0.09406 -0.09388 -2.95999 D36 0.59555 -0.00227 0.00000 0.01295 0.01561 0.61116 D37 -1.60719 0.02233 0.00000 0.12498 0.12337 -1.48382 D38 0.17823 0.01248 0.00000 0.08426 0.08284 0.26107 D39 2.97320 0.00911 0.00000 0.06987 0.06755 3.04075 D40 1.21157 0.01386 0.00000 0.03988 0.04282 1.25439 D41 2.99698 0.00401 0.00000 -0.00084 0.00230 2.99928 D42 -0.49123 0.00065 0.00000 -0.01523 -0.01299 -0.50422 Item Value Threshold Converged? Maximum Force 0.029163 0.000450 NO RMS Force 0.010415 0.000300 NO Maximum Displacement 0.317593 0.001800 NO RMS Displacement 0.079221 0.001200 NO Predicted change in Energy=-1.607439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862941 -2.190219 1.408921 2 6 0 -0.351794 -0.927061 1.755202 3 6 0 -0.739155 0.105606 0.905072 4 6 0 0.869605 -0.409758 -0.613648 5 6 0 1.335605 -1.554087 0.067204 6 6 0 0.675461 -2.748674 -0.182892 7 1 0 -0.728488 -3.068464 2.031884 8 1 0 0.549077 -0.782390 2.350234 9 1 0 1.876075 -1.489779 1.015444 10 1 0 0.012548 -2.837333 -1.037788 11 1 0 1.036626 -3.683908 0.232555 12 1 0 -1.742436 -2.197653 0.774945 13 1 0 -0.506467 1.139110 1.143649 14 1 0 -1.627458 -0.001804 0.292473 15 1 0 0.273202 -0.595584 -1.500811 16 1 0 1.410134 0.530779 -0.618376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405969 0.000000 3 C 2.353720 1.392541 0.000000 4 C 3.203521 2.714935 2.271612 0.000000 5 C 2.653012 2.467755 2.785899 1.410747 0.000000 6 C 2.283073 2.851270 3.366263 2.386163 1.387579 7 H 1.085115 2.191816 3.368166 4.076943 3.227039 8 H 2.204960 1.089294 2.129923 3.004362 2.535028 9 H 2.854409 2.413979 3.065431 2.198492 1.093344 10 H 2.677988 3.403333 3.605642 2.609131 2.149001 11 H 2.687620 3.441856 4.238644 3.385856 2.157050 12 H 1.084201 2.123486 2.515653 3.456519 3.223260 13 H 3.358850 2.160320 1.085906 2.716737 3.435880 14 H 2.572956 2.150115 1.084388 2.687528 3.352621 15 H 3.507167 3.331984 2.702741 1.085028 2.122758 16 H 4.084193 3.295992 2.668541 1.084806 2.195961 6 7 8 9 10 6 C 0.000000 7 H 2.641699 0.000000 8 H 3.209202 2.638115 0.000000 9 H 2.112416 3.210785 2.010719 0.000000 10 H 1.085431 3.166297 3.998668 3.082920 0.000000 11 H 1.085219 2.594606 3.625062 2.476245 1.838259 12 H 2.658440 1.834747 3.120182 3.694935 2.602914 13 H 4.274521 4.306034 2.502435 3.550212 4.565101 14 H 3.615896 3.638420 3.095319 3.874468 3.535454 15 H 2.556271 4.427014 3.865430 3.114535 2.303860 16 H 3.388835 4.955011 3.358345 2.639910 3.670604 11 12 13 14 15 11 H 0.000000 12 H 3.197863 0.000000 13 H 5.145166 3.577366 0.000000 14 H 4.545198 2.251167 1.811852 0.000000 15 H 3.622861 3.436348 3.257333 2.679730 0.000000 16 H 4.315922 4.395951 2.673604 3.215627 1.827566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623265 1.459683 -0.206658 2 6 0 1.194998 0.396444 0.514032 3 6 0 1.501506 -0.723523 -0.254666 4 6 0 -0.637036 -1.485334 -0.174034 5 6 0 -1.149737 -0.372902 0.525851 6 6 0 -1.537749 0.723572 -0.230831 7 1 0 0.424145 2.429511 0.237481 8 1 0 1.065582 0.254915 1.586312 9 1 0 -0.898724 -0.174347 1.571303 10 1 0 -1.673280 0.626159 -1.303353 11 1 0 -2.026011 1.575891 0.230527 12 1 0 0.791546 1.462303 -1.277716 13 1 0 2.056941 -1.554377 0.170031 14 1 0 1.633307 -0.624995 -1.326496 15 1 0 -0.884504 -1.537196 -1.229191 16 1 0 -0.460485 -2.445505 0.298939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636491 3.6954899 2.4515945 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 228.2392814628 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= 2.60D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985242 -0.001402 0.008666 -0.170943 Ang= -19.71 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) = -234.508617958 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0098 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 0.010828713 0.007634505 0.020043619 2 6 -0.046060612 -0.007209415 -0.004242999 3 6 0.011811413 0.008290482 0.007518226 4 6 0.012457662 -0.006787088 0.013277607 5 6 -0.000548169 -0.001427715 -0.042142975 6 6 0.006799649 0.002998690 0.011678818 7 1 0.002412760 -0.000449889 0.000326547 8 1 -0.009071966 -0.002736480 0.008085770 9 1 0.010041424 0.001878856 -0.013361029 10 1 0.001338975 -0.000333208 -0.001992843 11 1 -0.002374895 -0.000715367 0.002920203 12 1 -0.000951618 -0.002336781 -0.000903021 13 1 0.005325499 0.001102305 -0.002161491 14 1 -0.000465453 -0.002859622 -0.001914984 15 1 -0.001431325 0.001825830 -0.001516554 16 1 -0.000112055 0.001124897 0.004385109 ------------------------------------------------------------------- Cartesian Forces: Max 0.046060612 RMS 0.011112655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021019914 RMS 0.008309740 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 --- -0.08487 -0.01903 0.00471 0.00807 0.01132 Eigenvalues --- 0.01704 0.01809 0.01928 0.01991 0.02090 Eigenvalues --- 0.02250 0.02335 0.02389 0.02888 0.04398 Eigenvalues --- 0.04980 0.05104 0.05310 0.05441 0.05762 Eigenvalues --- 0.05933 0.06304 0.06937 0.10263 0.11005 Eigenvalues --- 0.11833 0.13670 0.31811 0.33834 0.35060 Eigenvalues --- 0.36699 0.37234 0.37461 0.37547 0.37746 Eigenvalues --- 0.37866 0.38031 0.38104 0.38211 0.39228 Eigenvalues --- 0.44382 0.572121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.65243 -0.53913 -0.16359 -0.14512 0.13962 R1 A10 A1 D3 D39 1 0.13792 -0.12168 0.11828 0.11633 -0.11452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06931 0.13792 -0.00351 -0.08487 2 R2 -0.57304 -0.53913 -0.01835 -0.01903 3 R3 0.00429 -0.00298 -0.01045 0.00471 4 R4 0.00356 -0.00256 0.00630 0.00807 5 R5 -0.06408 -0.14512 0.00174 0.01132 6 R6 0.00028 0.00135 -0.00822 0.01704 7 R7 0.56803 0.65243 0.00322 0.01809 8 R8 -0.00403 0.00041 0.00202 0.01928 9 R9 -0.00336 0.00207 -0.00200 0.01991 10 R10 -0.06875 -0.16359 0.00208 0.02090 11 R11 -0.00334 0.00258 0.00251 0.02250 12 R12 -0.00405 0.00041 0.00370 0.02335 13 R13 0.06215 0.13962 -0.00489 0.02389 14 R14 0.00037 -0.00070 -0.00355 0.02888 15 R15 0.00359 -0.00266 -0.00164 0.04398 16 R16 0.00430 -0.00331 -0.00179 0.04980 17 A1 0.11529 0.11828 -0.00329 0.05104 18 A2 -0.03407 -0.01821 0.00156 0.05310 19 A3 -0.02327 -0.04065 0.00411 0.05441 20 A4 0.03212 -0.03305 0.00247 0.05762 21 A5 0.01491 0.02918 0.00117 0.05933 22 A6 -0.01782 0.00636 -0.00161 0.06304 23 A7 -0.00035 0.00770 -0.00136 0.06937 24 A8 -0.01371 0.00593 0.00011 0.10263 25 A9 0.01294 -0.01068 0.00243 0.11005 26 A10 -0.09973 -0.12168 -0.00147 0.11833 27 A11 0.03582 0.02190 0.00085 0.13670 28 A12 0.02068 0.03441 -0.00499 0.31811 29 A13 -0.04187 0.02700 0.02491 0.33834 30 A14 -0.01731 -0.00568 -0.00003 0.35060 31 A15 0.02150 -0.00504 -0.00630 0.36699 32 A16 -0.10785 -0.11329 -0.00006 0.37234 33 A17 -0.02072 -0.01231 0.00088 0.37461 34 A18 -0.03514 0.01236 -0.00093 0.37547 35 A19 0.02589 0.03305 0.00072 0.37746 36 A20 0.03598 0.03045 0.00216 0.37866 37 A21 0.02168 -0.00526 0.00417 0.38031 38 A22 -0.00366 0.01117 0.00120 0.38104 39 A23 0.01542 -0.00152 -0.00273 0.38211 40 A24 -0.01419 -0.00743 -0.00330 0.39228 41 A25 0.10341 0.08418 0.01536 0.44382 42 A26 0.01292 0.03348 0.06638 0.57212 43 A27 0.03951 -0.01294 0.000001000.00000 44 A28 -0.01344 -0.02847 0.000001000.00000 45 A29 -0.02506 -0.01553 0.000001000.00000 46 A30 -0.01659 0.00634 0.000001000.00000 47 D1 0.06230 0.08000 0.000001000.00000 48 D2 0.06200 0.07444 0.000001000.00000 49 D3 0.17168 0.11633 0.000001000.00000 50 D4 0.17137 0.11077 0.000001000.00000 51 D5 -0.01143 -0.00709 0.000001000.00000 52 D6 -0.01174 -0.01265 0.000001000.00000 53 D7 0.00124 0.00197 0.000001000.00000 54 D8 -0.00428 0.01354 0.000001000.00000 55 D9 -0.00125 0.00106 0.000001000.00000 56 D10 -0.00029 0.00030 0.000001000.00000 57 D11 -0.00581 0.01187 0.000001000.00000 58 D12 -0.00278 -0.00061 0.000001000.00000 59 D13 0.00806 -0.00508 0.000001000.00000 60 D14 0.00254 0.00649 0.000001000.00000 61 D15 0.00557 -0.00599 0.000001000.00000 62 D16 0.06985 0.05981 0.000001000.00000 63 D17 0.17475 0.10004 0.000001000.00000 64 D18 -0.00673 -0.01391 0.000001000.00000 65 D19 0.06373 0.06883 0.000001000.00000 66 D20 0.16863 0.10905 0.000001000.00000 67 D21 -0.01285 -0.00490 0.000001000.00000 68 D22 0.00046 0.00871 0.000001000.00000 69 D23 -0.00687 0.00915 0.000001000.00000 70 D24 -0.00076 0.00389 0.000001000.00000 71 D25 0.00172 0.00217 0.000001000.00000 72 D26 -0.00560 0.00261 0.000001000.00000 73 D27 0.00050 -0.00265 0.000001000.00000 74 D28 0.00583 0.00335 0.000001000.00000 75 D29 -0.00150 0.00379 0.000001000.00000 76 D30 0.00461 -0.00148 0.000001000.00000 77 D31 -0.07154 -0.05325 0.000001000.00000 78 D32 -0.06149 -0.05742 0.000001000.00000 79 D33 0.00321 0.01315 0.000001000.00000 80 D34 0.01325 0.00898 0.000001000.00000 81 D35 -0.17910 -0.10817 0.000001000.00000 82 D36 -0.16906 -0.11233 0.000001000.00000 83 D37 -0.06164 -0.08001 0.000001000.00000 84 D38 0.01298 0.00586 0.000001000.00000 85 D39 -0.16830 -0.11452 0.000001000.00000 86 D40 -0.06386 -0.07498 0.000001000.00000 87 D41 0.01076 0.01089 0.000001000.00000 88 D42 -0.17051 -0.10949 0.000001000.00000 RFO step: Lambda0=1.450970541D-04 Lambda=-3.61608961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.07441947 RMS(Int)= 0.00312627 Iteration 2 RMS(Cart)= 0.00359489 RMS(Int)= 0.00118897 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00118895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65690 -0.01338 0.00000 -0.01513 -0.01542 2.64148 R2 4.31438 0.02102 0.00000 -0.13631 -0.13607 4.17831 R3 2.05057 0.00085 0.00000 0.00166 0.00166 2.05223 R4 2.04884 0.00131 0.00000 0.00263 0.00263 2.05148 R5 2.63152 -0.00013 0.00000 0.02023 0.01930 2.65082 R6 2.05847 -0.00345 0.00000 0.00443 0.00443 2.06290 R7 4.29273 0.01578 0.00000 -0.10138 -0.10162 4.19110 R8 2.05207 0.00171 0.00000 0.00044 0.00044 2.05251 R9 2.04920 0.00175 0.00000 0.00147 0.00147 2.05067 R10 2.66592 -0.01433 0.00000 -0.02676 -0.02588 2.64005 R11 2.05041 0.00171 0.00000 0.00145 0.00145 2.05186 R12 2.04999 0.00090 0.00000 0.00196 0.00196 2.05195 R13 2.62214 -0.00430 0.00000 0.03314 0.03350 2.65564 R14 2.06612 -0.00651 0.00000 0.00466 0.00466 2.07078 R15 2.05117 0.00078 0.00000 0.00022 0.00022 2.05139 R16 2.05077 0.00094 0.00000 0.00031 0.00031 2.05108 A1 1.71783 0.00424 0.00000 -0.00859 -0.00876 1.70908 A2 2.14207 -0.00308 0.00000 -0.01307 -0.01360 2.12847 A3 2.03207 0.00274 0.00000 0.02581 0.02627 2.05835 A4 1.68989 0.00786 0.00000 0.02470 0.02499 1.71487 A5 1.70846 -0.01260 0.00000 -0.02440 -0.02422 1.68425 A6 2.01602 0.00019 0.00000 -0.00965 -0.00952 2.00651 A7 1.99847 0.02094 0.00000 -0.00646 -0.00698 1.99149 A8 2.15859 -0.01486 0.00000 -0.06168 -0.06225 2.09634 A9 2.05448 -0.00810 0.00000 0.03650 0.03394 2.08842 A10 1.61372 0.01204 0.00000 0.09425 0.09364 1.70736 A11 2.10837 0.00085 0.00000 0.02850 0.03046 2.13882 A12 2.09358 -0.00419 0.00000 -0.02848 -0.02723 2.06635 A13 1.78345 -0.00068 0.00000 -0.07788 -0.07890 1.70455 A14 1.75176 -0.01194 0.00000 -0.04439 -0.04400 1.70776 A15 1.97569 0.00317 0.00000 0.01064 0.00760 1.98329 A16 1.66624 0.00748 0.00000 0.01013 0.01213 1.67837 A17 1.76830 -0.01329 0.00000 -0.05416 -0.05490 1.71340 A18 1.73057 0.00544 0.00000 -0.00642 -0.00693 1.72363 A19 2.02334 0.00311 0.00000 0.04303 0.04258 2.06592 A20 2.14217 -0.00464 0.00000 -0.01556 -0.01579 2.12638 A21 2.00293 0.00121 0.00000 -0.00336 -0.00413 1.99880 A22 2.04226 0.01964 0.00000 -0.02607 -0.02807 2.01419 A23 2.13429 -0.01418 0.00000 -0.05790 -0.05759 2.07670 A24 2.02877 -0.00693 0.00000 0.04700 0.04411 2.07289 A25 1.55512 0.01340 0.00000 0.12546 0.12629 1.68141 A26 1.72904 -0.01076 0.00000 -0.03344 -0.03126 1.69778 A27 1.73974 0.00020 0.00000 -0.03629 -0.03890 1.70084 A28 2.09768 -0.00295 0.00000 -0.04096 -0.04179 2.05589 A29 2.11134 0.00049 0.00000 0.01514 0.01524 2.12657 A30 2.02015 0.00127 0.00000 0.00489 0.00352 2.02366 D1 1.43979 -0.02013 0.00000 -0.08243 -0.08151 1.35828 D2 -1.29373 -0.01354 0.00000 -0.00639 -0.00769 -1.30142 D3 -3.03232 -0.00848 0.00000 -0.06214 -0.06121 -3.09352 D4 0.51734 -0.00189 0.00000 0.01390 0.01262 0.52996 D5 -0.36158 -0.00871 0.00000 -0.05666 -0.05553 -0.41711 D6 -3.09510 -0.00211 0.00000 0.01938 0.01830 -3.07681 D7 0.03377 -0.00255 0.00000 -0.03283 -0.03381 -0.00005 D8 -2.06845 -0.00110 0.00000 -0.01077 -0.01121 -2.07966 D9 2.15074 0.00052 0.00000 0.00334 0.00225 2.15299 D10 -2.14137 -0.00245 0.00000 -0.02358 -0.02398 -2.16535 D11 2.03959 -0.00100 0.00000 -0.00153 -0.00137 2.03822 D12 -0.02440 0.00062 0.00000 0.01258 0.01209 -0.01232 D13 2.09926 -0.00176 0.00000 -0.01399 -0.01424 2.08502 D14 -0.00296 -0.00031 0.00000 0.00806 0.00836 0.00540 D15 -2.06696 0.00131 0.00000 0.02217 0.02182 -2.04514 D16 -1.42862 0.01530 0.00000 0.05713 0.05947 -1.36914 D17 3.00877 0.00832 0.00000 0.08371 0.08448 3.09326 D18 0.37700 0.00784 0.00000 0.05689 0.05771 0.43471 D19 1.33071 0.00689 0.00000 -0.03782 -0.03778 1.29293 D20 -0.51508 -0.00009 0.00000 -0.01124 -0.01277 -0.52785 D21 3.13632 -0.00056 0.00000 -0.03805 -0.03954 3.09678 D22 0.06946 -0.00509 0.00000 -0.05445 -0.05354 0.01592 D23 2.12629 -0.00262 0.00000 -0.01839 -0.01792 2.10837 D24 -2.10261 -0.00346 0.00000 -0.03949 -0.03870 -2.14131 D25 2.20312 -0.00094 0.00000 -0.01276 -0.01426 2.18887 D26 -2.02323 0.00154 0.00000 0.02330 0.02136 -2.00187 D27 0.03105 0.00069 0.00000 0.00220 0.00059 0.03163 D28 -2.04340 -0.00175 0.00000 -0.04059 -0.03908 -2.08248 D29 0.01343 0.00073 0.00000 -0.00453 -0.00346 0.00996 D30 2.06771 -0.00012 0.00000 -0.02563 -0.02424 2.04347 D31 1.49812 -0.01877 0.00000 -0.11760 -0.11639 1.38173 D32 -1.21391 -0.01368 0.00000 -0.03271 -0.03480 -1.24872 D33 -0.34164 -0.00837 0.00000 -0.07147 -0.07004 -0.41167 D34 -3.05367 -0.00328 0.00000 0.01341 0.01155 -3.04212 D35 -2.95999 -0.00822 0.00000 -0.12258 -0.12080 -3.08079 D36 0.61116 -0.00314 0.00000 -0.03769 -0.03921 0.57195 D37 -1.48382 0.01514 0.00000 0.08708 0.08842 -1.39540 D38 0.26107 0.01029 0.00000 0.11851 0.11832 0.37939 D39 3.04075 0.00672 0.00000 0.05180 0.05178 3.09254 D40 1.25439 0.00804 0.00000 -0.01750 -0.01817 1.23622 D41 2.99928 0.00319 0.00000 0.01392 0.01174 3.01101 D42 -0.50422 -0.00039 0.00000 -0.05278 -0.05481 -0.55903 Item Value Threshold Converged? Maximum Force 0.021020 0.000450 NO RMS Force 0.008310 0.000300 NO Maximum Displacement 0.226069 0.001800 NO RMS Displacement 0.073885 0.001200 NO Predicted change in Energy=-1.504436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886527 -2.217205 1.404696 2 6 0 -0.390279 -0.967445 1.786417 3 6 0 -0.686498 0.066100 0.885444 4 6 0 0.865791 -0.399156 -0.628732 5 6 0 1.386147 -1.516795 0.028434 6 6 0 0.643664 -2.701142 -0.116208 7 1 0 -0.769067 -3.097543 2.029668 8 1 0 0.502446 -0.900177 2.411069 9 1 0 1.972294 -1.370149 0.942615 10 1 0 -0.026916 -2.777523 -0.966444 11 1 0 0.975884 -3.641268 0.312567 12 1 0 -1.739301 -2.242353 0.733383 13 1 0 -0.405390 1.099163 1.068361 14 1 0 -1.555566 -0.041326 0.244534 15 1 0 0.209243 -0.559624 -1.478527 16 1 0 1.383666 0.555223 -0.633206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397810 0.000000 3 C 2.350132 1.402753 0.000000 4 C 3.242029 2.780937 2.217835 0.000000 5 C 2.747675 2.558902 2.745155 1.397052 0.000000 6 C 2.211069 2.773937 3.229592 2.368788 1.405304 7 H 1.085993 2.177146 3.365219 4.125668 3.338959 8 H 2.162544 1.091638 2.162131 3.102166 2.614975 9 H 3.017264 2.540851 3.022458 2.153209 1.095810 10 H 2.583639 3.314613 3.456983 2.562734 2.139150 11 H 2.586364 3.344842 4.103204 3.377788 2.182299 12 H 1.085595 2.134041 2.541747 3.469760 3.285089 13 H 3.367924 2.187853 1.086139 2.596340 3.336808 14 H 2.555003 2.143127 1.085166 2.598769 3.298087 15 H 3.501609 3.344489 2.604274 1.085797 2.138272 16 H 4.122279 3.364518 2.613640 1.085843 2.175094 6 7 8 9 10 6 C 0.000000 7 H 2.599562 0.000000 8 H 3.106533 2.567222 0.000000 9 H 2.158218 3.417694 2.130184 0.000000 10 H 1.085547 3.103206 3.900288 3.101943 0.000000 11 H 1.085383 2.507774 3.484457 2.558862 1.840524 12 H 2.571150 1.831135 3.105076 3.818436 2.471454 13 H 4.116555 4.320730 2.573789 3.430261 4.394584 14 H 3.470067 3.625706 3.109166 3.833912 3.360062 15 H 2.575021 4.439094 3.915469 3.102777 2.288466 16 H 3.379172 5.006781 3.487456 2.556708 3.634280 11 12 13 14 15 11 H 0.000000 12 H 3.083225 0.000000 13 H 4.995080 3.613483 0.000000 14 H 4.401414 2.262135 1.817226 0.000000 15 H 3.645858 3.394253 3.100965 2.520342 0.000000 16 H 4.321031 4.409867 2.528225 3.124961 1.826669 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 1.146387 1.133553 -0.217527 2 6 0 1.290603 -0.047991 0.515294 3 6 0 1.052282 -1.214678 -0.226164 4 6 0 -1.164179 -1.140601 -0.201546 5 6 0 -1.266460 0.048555 0.524540 6 6 0 -1.062748 1.225976 -0.215096 7 1 0 1.343705 2.108229 0.218883 8 1 0 1.118198 -0.048375 1.593232 9 1 0 -1.009980 0.043984 1.589902 10 1 0 -1.203498 1.178955 -1.290452 11 1 0 -1.161998 2.208946 0.234319 12 1 0 1.266023 1.081374 -1.295247 13 1 0 1.168673 -2.208890 0.195371 14 1 0 1.189770 -1.179466 -1.302010 15 1 0 -1.329347 -1.105990 -1.274149 16 1 0 -1.356863 -2.107648 0.253150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5303880 3.7763508 2.4781783 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 228.8159609284 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= 2.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980823 -0.001518 0.003817 0.194859 Ang= -22.48 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) = -234.519048736 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0100 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 0.010367821 -0.001961773 0.011579044 2 6 -0.032706154 0.004332199 -0.013968879 3 6 0.011154549 0.004752159 0.012294365 4 6 0.009988486 0.002715006 0.009666426 5 6 -0.012186434 -0.010886000 -0.028400764 6 6 0.012202538 0.006822427 0.012905515 7 1 0.001249681 -0.000344713 0.000518359 8 1 -0.009674324 0.001948662 0.006308839 9 1 0.007664763 -0.003524964 -0.012682480 10 1 0.001217538 -0.002461049 -0.001628891 11 1 0.000261389 -0.000287718 0.000552141 12 1 -0.001313796 -0.000768304 0.000735715 13 1 0.002426744 -0.000141850 0.001815173 14 1 -0.001021667 -0.000935107 -0.000619425 15 1 0.000250299 -0.000094901 -0.001372438 16 1 0.000118568 0.000835927 0.002297301 ------------------------------------------------------------------- Cartesian Forces: Max 0.032706154 RMS 0.008976217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020645770 RMS 0.006609904 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 --- -0.08512 0.00055 0.00765 0.00919 0.01108 Eigenvalues --- 0.01752 0.01850 0.01910 0.02055 0.02085 Eigenvalues --- 0.02250 0.02340 0.02852 0.03065 0.04789 Eigenvalues --- 0.04956 0.05284 0.05379 0.05550 0.05734 Eigenvalues --- 0.05932 0.06621 0.07733 0.09776 0.11087 Eigenvalues --- 0.11785 0.13602 0.31765 0.33758 0.35056 Eigenvalues --- 0.37212 0.37251 0.37468 0.37545 0.37743 Eigenvalues --- 0.37862 0.38031 0.38123 0.38340 0.39199 Eigenvalues --- 0.44376 0.575241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64018 -0.55581 -0.16095 -0.14710 0.14464 R1 D35 A10 D42 D36 1 0.13487 -0.11651 -0.11645 -0.11423 -0.11381 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06608 0.13487 0.00060 -0.08512 2 R2 -0.57105 -0.55581 -0.00214 0.00055 3 R3 0.00416 -0.00285 -0.00035 0.00765 4 R4 0.00346 -0.00244 -0.01109 0.00919 5 R5 -0.06649 -0.14710 0.00170 0.01108 6 R6 -0.00001 0.00154 -0.00474 0.01752 7 R7 0.57132 0.64018 0.00550 0.01850 8 R8 -0.00417 0.00036 0.00176 0.01910 9 R9 -0.00346 0.00210 0.00142 0.02055 10 R10 -0.06560 -0.16095 0.00031 0.02085 11 R11 -0.00346 0.00257 0.00056 0.02250 12 R12 -0.00417 0.00052 -0.00026 0.02340 13 R13 0.06604 0.14464 -0.00311 0.02852 14 R14 -0.00001 -0.00043 -0.00974 0.03065 15 R15 0.00345 -0.00265 -0.00068 0.04789 16 R16 0.00416 -0.00331 -0.00170 0.04956 17 A1 0.10532 0.11065 0.00146 0.05284 18 A2 -0.03526 -0.01998 0.00098 0.05379 19 A3 -0.01983 -0.03562 0.00404 0.05550 20 A4 0.03800 -0.02660 0.00089 0.05734 21 A5 0.01715 0.02710 0.00033 0.05932 22 A6 -0.01788 0.00487 -0.00174 0.06621 23 A7 -0.00064 0.00476 0.00176 0.07733 24 A8 -0.01335 0.00115 -0.00019 0.09776 25 A9 0.01391 -0.00679 0.00137 0.11087 26 A10 -0.10593 -0.11645 0.00040 0.11785 27 A11 0.03496 0.02106 0.00503 0.13602 28 A12 0.02147 0.03279 -0.00015 0.31765 29 A13 -0.03679 0.02447 0.01946 0.33758 30 A14 -0.01592 -0.01042 0.00027 0.35056 31 A15 0.01811 -0.00481 0.00283 0.37212 32 A16 -0.10539 -0.10355 0.00305 0.37251 33 A17 -0.01678 -0.01528 -0.00071 0.37468 34 A18 -0.03779 0.00673 -0.00016 0.37545 35 A19 0.02102 0.03091 0.00017 0.37743 36 A20 0.03386 0.02767 0.00082 0.37862 37 A21 0.01878 -0.00646 0.00244 0.38031 38 A22 0.00070 0.00993 -0.00078 0.38123 39 A23 0.01359 -0.00653 0.00218 0.38340 40 A24 -0.01408 -0.00421 -0.00074 0.39199 41 A25 0.10588 0.09736 0.01391 0.44376 42 A26 0.01730 0.03358 0.05377 0.57524 43 A27 0.03783 -0.01613 0.000001000.00000 44 A28 -0.01893 -0.03698 0.000001000.00000 45 A29 -0.03160 -0.01628 0.000001000.00000 46 A30 -0.01722 0.00512 0.000001000.00000 47 D1 0.06617 0.07102 0.000001000.00000 48 D2 0.06218 0.07474 0.000001000.00000 49 D3 0.17344 0.10793 0.000001000.00000 50 D4 0.16944 0.11165 0.000001000.00000 51 D5 -0.00879 -0.01454 0.000001000.00000 52 D6 -0.01279 -0.01082 0.000001000.00000 53 D7 0.00065 0.00068 0.000001000.00000 54 D8 -0.00537 0.01175 0.000001000.00000 55 D9 0.00065 0.00272 0.000001000.00000 56 D10 -0.00097 -0.00115 0.000001000.00000 57 D11 -0.00699 0.00992 0.000001000.00000 58 D12 -0.00097 0.00088 0.000001000.00000 59 D13 0.00611 -0.00679 0.000001000.00000 60 D14 0.00009 0.00428 0.000001000.00000 61 D15 0.00611 -0.00475 0.000001000.00000 62 D16 0.06591 0.06500 0.000001000.00000 63 D17 0.17380 0.10939 0.000001000.00000 64 D18 -0.00922 -0.00683 0.000001000.00000 65 D19 0.06173 0.06365 0.000001000.00000 66 D20 0.16963 0.10805 0.000001000.00000 67 D21 -0.01339 -0.00817 0.000001000.00000 68 D22 -0.00058 0.00316 0.000001000.00000 69 D23 -0.00637 0.00830 0.000001000.00000 70 D24 0.00009 -0.00054 0.000001000.00000 71 D25 -0.00100 0.00144 0.000001000.00000 72 D26 -0.00679 0.00657 0.000001000.00000 73 D27 -0.00033 -0.00227 0.000001000.00000 74 D28 0.00633 -0.00047 0.000001000.00000 75 D29 0.00055 0.00467 0.000001000.00000 76 D30 0.00700 -0.00417 0.000001000.00000 77 D31 -0.06666 -0.06290 0.000001000.00000 78 D32 -0.06272 -0.06021 0.000001000.00000 79 D33 0.00884 0.00749 0.000001000.00000 80 D34 0.01277 0.01018 0.000001000.00000 81 D35 -0.17359 -0.11651 0.000001000.00000 82 D36 -0.16965 -0.11381 0.000001000.00000 83 D37 -0.06658 -0.06991 0.000001000.00000 84 D38 0.00856 0.01519 0.000001000.00000 85 D39 -0.17422 -0.11081 0.000001000.00000 86 D40 -0.06198 -0.07333 0.000001000.00000 87 D41 0.01317 0.01177 0.000001000.00000 88 D42 -0.16961 -0.11423 0.000001000.00000 RFO step: Lambda0=4.287005963D-06 Lambda=-1.62074329D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.05958021 RMS(Int)= 0.00252567 Iteration 2 RMS(Cart)= 0.00346944 RMS(Int)= 0.00111059 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00111057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64148 -0.00295 0.00000 0.01140 0.01175 2.65323 R2 4.17831 0.01421 0.00000 -0.15536 -0.15525 4.02306 R3 2.05223 0.00071 0.00000 0.00169 0.00169 2.05391 R4 2.05148 0.00059 0.00000 0.00324 0.00324 2.05471 R5 2.65082 -0.00740 0.00000 -0.00537 -0.00560 2.64522 R6 2.06290 -0.00418 0.00000 0.00799 0.00799 2.07089 R7 4.19110 0.01363 0.00000 -0.17361 -0.17371 4.01739 R8 2.05251 0.00080 0.00000 0.00154 0.00154 2.05405 R9 2.05067 0.00128 0.00000 0.00386 0.00386 2.05453 R10 2.64005 -0.00395 0.00000 0.00553 0.00572 2.64576 R11 2.05186 0.00094 0.00000 0.00343 0.00343 2.05529 R12 2.05195 0.00078 0.00000 0.00142 0.00142 2.05336 R13 2.65564 -0.00982 0.00000 -0.01844 -0.01876 2.63688 R14 2.07078 -0.00695 0.00000 0.00336 0.00336 2.07414 R15 2.05139 0.00070 0.00000 0.00424 0.00424 2.05562 R16 2.05108 0.00055 0.00000 0.00182 0.00182 2.05290 A1 1.70908 0.00468 0.00000 0.07680 0.07391 1.78298 A2 2.12847 -0.00109 0.00000 -0.01311 -0.01451 2.11396 A3 2.05835 -0.00011 0.00000 -0.00679 -0.00641 2.05194 A4 1.71487 0.00458 0.00000 0.00886 0.01060 1.72547 A5 1.68425 -0.00786 0.00000 -0.02965 -0.02916 1.65508 A6 2.00651 0.00036 0.00000 -0.00684 -0.00745 1.99906 A7 1.99149 0.02065 0.00000 0.03596 0.03315 2.02463 A8 2.09634 -0.01104 0.00000 -0.03607 -0.03634 2.06001 A9 2.08842 -0.01038 0.00000 -0.03816 -0.03866 2.04976 A10 1.70736 0.00505 0.00000 0.06200 0.05847 1.76584 A11 2.13882 -0.00204 0.00000 -0.01601 -0.01538 2.12345 A12 2.06635 -0.00035 0.00000 0.00536 0.00645 2.07280 A13 1.70455 0.00513 0.00000 -0.01266 -0.01076 1.69380 A14 1.70776 -0.00916 0.00000 -0.06085 -0.05997 1.64780 A15 1.98329 0.00164 0.00000 0.01344 0.01235 1.99564 A16 1.67837 0.00627 0.00000 0.06394 0.06083 1.73920 A17 1.71340 -0.00850 0.00000 -0.02284 -0.02277 1.69064 A18 1.72363 0.00347 0.00000 -0.02906 -0.02698 1.69665 A19 2.06592 -0.00017 0.00000 -0.00104 -0.00025 2.06567 A20 2.12638 -0.00163 0.00000 -0.00960 -0.00923 2.11715 A21 1.99880 0.00100 0.00000 0.00386 0.00304 2.00184 A22 2.01419 0.01986 0.00000 0.05171 0.05044 2.06463 A23 2.07670 -0.01031 0.00000 -0.03578 -0.03550 2.04121 A24 2.07289 -0.00983 0.00000 -0.03905 -0.03914 2.03374 A25 1.68141 0.00644 0.00000 0.04249 0.03866 1.72007 A26 1.69778 -0.00852 0.00000 0.01365 0.01469 1.71247 A27 1.70084 0.00491 0.00000 0.02717 0.02907 1.72991 A28 2.05589 0.00067 0.00000 -0.00499 -0.00590 2.04999 A29 2.12657 -0.00190 0.00000 -0.01259 -0.01363 2.11294 A30 2.02366 -0.00014 0.00000 -0.01730 -0.01864 2.00503 D1 1.35828 -0.01319 0.00000 -0.11673 -0.11804 1.24024 D2 -1.30142 -0.00912 0.00000 -0.02705 -0.02751 -1.32893 D3 -3.09352 -0.00476 0.00000 -0.05759 -0.05907 3.13060 D4 0.52996 -0.00069 0.00000 0.03210 0.03147 0.56143 D5 -0.41711 -0.00671 0.00000 -0.12444 -0.12463 -0.54174 D6 -3.07681 -0.00265 0.00000 -0.03476 -0.03410 -3.11091 D7 -0.00005 0.00091 0.00000 0.00614 0.00639 0.00635 D8 -2.07966 0.00057 0.00000 -0.00029 0.00034 -2.07932 D9 2.15299 0.00150 0.00000 0.00886 0.00962 2.16261 D10 -2.16535 -0.00042 0.00000 -0.00319 -0.00400 -2.16935 D11 2.03822 -0.00076 0.00000 -0.00962 -0.01005 2.02817 D12 -0.01232 0.00016 0.00000 -0.00047 -0.00077 -0.01309 D13 2.08502 0.00002 0.00000 0.00857 0.00801 2.09302 D14 0.00540 -0.00032 0.00000 0.00214 0.00196 0.00736 D15 -2.04514 0.00060 0.00000 0.01129 0.01124 -2.03390 D16 -1.36914 0.01416 0.00000 0.11983 0.12051 -1.24864 D17 3.09326 0.00499 0.00000 0.09719 0.09837 -3.09155 D18 0.43471 0.00633 0.00000 0.08665 0.08665 0.52136 D19 1.29293 0.00986 0.00000 0.03108 0.03106 1.32399 D20 -0.52785 0.00069 0.00000 0.00845 0.00893 -0.51892 D21 3.09678 0.00203 0.00000 -0.00209 -0.00280 3.09399 D22 0.01592 -0.00030 0.00000 0.01307 0.01207 0.02800 D23 2.10837 -0.00081 0.00000 0.02182 0.02061 2.12897 D24 -2.14131 -0.00102 0.00000 0.01337 0.01285 -2.12846 D25 2.18887 0.00021 0.00000 0.00910 0.00865 2.19751 D26 -2.00187 -0.00030 0.00000 0.01785 0.01718 -1.98470 D27 0.03163 -0.00052 0.00000 0.00939 0.00943 0.04106 D28 -2.08248 0.00105 0.00000 0.00722 0.00777 -2.07471 D29 0.00996 0.00054 0.00000 0.01597 0.01630 0.02626 D30 2.04347 0.00032 0.00000 0.00752 0.00855 2.05202 D31 1.38173 -0.01270 0.00000 -0.09504 -0.09675 1.28498 D32 -1.24872 -0.00954 0.00000 -0.03874 -0.03941 -1.28812 D33 -0.41167 -0.00642 0.00000 -0.10526 -0.10576 -0.51744 D34 -3.04212 -0.00326 0.00000 -0.04896 -0.04842 -3.09054 D35 -3.08079 -0.00476 0.00000 -0.08999 -0.09146 3.11094 D36 0.57195 -0.00160 0.00000 -0.03369 -0.03411 0.53784 D37 -1.39540 0.01386 0.00000 0.10250 0.10329 -1.29212 D38 0.37939 0.00780 0.00000 0.14097 0.14069 0.52008 D39 3.09254 0.00417 0.00000 0.04485 0.04640 3.13894 D40 1.23622 0.01053 0.00000 0.04726 0.04716 1.28338 D41 3.01101 0.00447 0.00000 0.08573 0.08456 3.09558 D42 -0.55903 0.00084 0.00000 -0.01039 -0.00973 -0.56875 Item Value Threshold Converged? Maximum Force 0.020646 0.000450 NO RMS Force 0.006610 0.000300 NO Maximum Displacement 0.161386 0.001800 NO RMS Displacement 0.060090 0.001200 NO Predicted change in Energy=-9.901911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847624 -2.233234 1.386573 2 6 0 -0.449532 -0.948450 1.789256 3 6 0 -0.655816 0.077497 0.859587 4 6 0 0.828091 -0.378212 -0.592941 5 6 0 1.364073 -1.539955 -0.024353 6 6 0 0.612554 -2.714038 -0.086170 7 1 0 -0.716354 -3.092364 2.039248 8 1 0 0.419123 -0.862484 2.451804 9 1 0 2.002344 -1.412482 0.859426 10 1 0 -0.058421 -2.836006 -0.933639 11 1 0 0.986105 -3.641667 0.338226 12 1 0 -1.692233 -2.308104 0.705935 13 1 0 -0.339879 1.098580 1.057180 14 1 0 -1.485041 -0.007901 0.161647 15 1 0 0.153628 -0.481413 -1.439904 16 1 0 1.358573 0.569012 -0.547804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404030 0.000000 3 C 2.377811 1.399788 0.000000 4 C 3.188668 2.762671 2.125909 0.000000 5 C 2.713476 2.632151 2.734493 1.400077 0.000000 6 C 2.128912 2.786135 3.208721 2.399865 1.395376 7 H 1.086885 2.174869 3.382792 4.084157 3.316111 8 H 2.149029 1.095866 2.138742 3.110024 2.735553 9 H 3.012281 2.663006 3.047269 2.134936 1.097590 10 H 2.523799 3.336164 3.472900 2.634905 2.128388 11 H 2.538755 3.379343 4.098769 3.397378 2.165991 12 H 1.087307 2.136949 2.605545 3.429810 3.234869 13 H 3.386339 2.176762 1.086954 2.503591 3.321902 14 H 2.618942 2.146165 1.087210 2.461120 3.240252 15 H 3.472803 3.318042 2.501048 1.087611 2.142306 16 H 4.057303 3.321714 2.506013 1.086592 2.172964 6 7 8 9 10 6 C 0.000000 7 H 2.535059 0.000000 8 H 3.147536 2.536114 0.000000 9 H 2.125963 3.406655 2.311872 0.000000 10 H 1.087790 3.055593 3.947666 3.080301 0.000000 11 H 1.086346 2.468517 3.537307 2.504727 1.832420 12 H 2.470679 1.828968 3.097693 3.804681 2.374074 13 H 4.092730 4.320903 2.523259 3.439556 4.418545 14 H 3.432855 3.691907 3.098544 3.823819 3.351578 15 H 2.651005 4.436038 3.919324 3.093794 2.417722 16 H 3.398245 4.940023 3.453896 2.514171 3.708219 11 12 13 14 15 11 H 0.000000 12 H 3.014481 0.000000 13 H 4.974442 3.682083 0.000000 14 H 4.397954 2.372787 1.826930 0.000000 15 H 3.720480 3.368774 2.995890 2.339747 0.000000 16 H 4.318982 4.376880 2.396071 2.987020 1.830608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891070 1.311087 -0.206171 2 6 0 1.329253 0.162596 0.472258 3 6 0 1.201177 -1.046365 -0.221584 4 6 0 -0.906344 -1.322607 -0.182443 5 6 0 -1.283671 -0.154431 0.490760 6 6 0 -1.222529 1.056272 -0.200278 7 1 0 0.942743 2.292166 0.258729 8 1 0 1.216862 0.133855 1.561966 9 1 0 -1.081652 -0.114223 1.568849 10 1 0 -1.376801 1.027715 -1.276694 11 1 0 -1.507068 1.989440 0.277616 12 1 0 0.979209 1.319722 -1.289866 13 1 0 1.468692 -1.996533 0.233484 14 1 0 1.264006 -1.035849 -1.306926 15 1 0 -1.051561 -1.367968 -1.259361 16 1 0 -0.908165 -2.287635 0.316956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944183 3.8994280 2.4868838 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 229.6386555499 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= 2.69D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996513 0.000335 -0.003610 -0.083358 Ang= 9.57 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) = -234.528765770 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.004135765 0.001782185 0.008784648 2 6 -0.014830563 -0.002237122 -0.010973219 3 6 0.006320510 0.002804971 0.006422839 4 6 0.007502108 -0.001882197 0.005724483 5 6 -0.003416084 0.001692867 -0.013044772 6 6 0.005269931 0.001248916 0.003659400 7 1 0.000099604 0.000477320 0.000894797 8 1 -0.010449167 0.001616826 0.005290474 9 1 0.006102704 -0.002291729 -0.011136709 10 1 -0.000024334 -0.001990065 -0.000216727 11 1 0.000596799 0.000143009 0.000328218 12 1 -0.001448490 -0.000640431 0.001535907 13 1 -0.001214187 -0.000176283 0.002590122 14 1 -0.001969895 0.000536566 0.002201425 15 1 0.001388306 0.000140537 -0.001367160 16 1 0.001936993 -0.001225370 -0.000693725 ------------------------------------------------------------------- Cartesian Forces: Max 0.014830563 RMS 0.004990383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014244516 RMS 0.004274654 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 --- -0.08523 -0.00091 0.00692 0.00820 0.01135 Eigenvalues --- 0.01731 0.01851 0.01892 0.02053 0.02076 Eigenvalues --- 0.02242 0.02390 0.02842 0.03682 0.04762 Eigenvalues --- 0.04925 0.05276 0.05362 0.05664 0.05758 Eigenvalues --- 0.05913 0.06686 0.07681 0.09540 0.10851 Eigenvalues --- 0.11627 0.13577 0.31609 0.33327 0.35050 Eigenvalues --- 0.37204 0.37239 0.37466 0.37541 0.37736 Eigenvalues --- 0.37857 0.38031 0.38125 0.38319 0.39155 Eigenvalues --- 0.44018 0.558131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62611 -0.57720 -0.16077 -0.14651 0.14388 R1 D35 A1 D17 D36 1 0.13682 -0.12274 0.11728 0.11442 -0.11431 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06639 0.13682 0.00307 -0.08523 2 R2 -0.57302 -0.57720 -0.00531 -0.00091 3 R3 0.00411 -0.00272 0.00631 0.00692 4 R4 0.00340 -0.00223 0.00504 0.00820 5 R5 -0.06552 -0.14651 0.00226 0.01135 6 R6 -0.00015 0.00194 0.00248 0.01731 7 R7 0.57700 0.62611 -0.00235 0.01851 8 R8 -0.00423 0.00041 0.00120 0.01892 9 R9 -0.00352 0.00225 -0.00018 0.02053 10 R10 -0.06522 -0.16077 -0.00109 0.02076 11 R11 -0.00352 0.00270 0.00034 0.02242 12 R12 -0.00422 0.00059 -0.00003 0.02390 13 R13 0.06470 0.14388 0.00018 0.02842 14 R14 -0.00015 -0.00002 -0.00488 0.03682 15 R15 0.00340 -0.00238 -0.00044 0.04762 16 R16 0.00412 -0.00315 -0.00053 0.04925 17 A1 0.10560 0.11728 0.00039 0.05276 18 A2 -0.04245 -0.02550 0.00037 0.05362 19 A3 -0.02258 -0.03870 0.00025 0.05664 20 A4 0.04154 -0.02097 0.00118 0.05758 21 A5 0.01546 0.02338 -0.00006 0.05913 22 A6 -0.01930 0.00188 -0.00025 0.06686 23 A7 0.00064 0.00509 -0.00005 0.07681 24 A8 -0.01067 0.00001 -0.00006 0.09540 25 A9 0.01123 -0.01020 -0.00020 0.10851 26 A10 -0.10739 -0.10926 -0.00087 0.11627 27 A11 0.03742 0.02053 -0.00440 0.13577 28 A12 0.01942 0.03002 -0.00433 0.31609 29 A13 -0.04046 0.01894 0.01153 0.33327 30 A14 -0.01137 -0.01080 0.00001 0.35050 31 A15 0.01654 -0.00333 -0.00144 0.37204 32 A16 -0.10729 -0.09639 -0.00093 0.37239 33 A17 -0.01312 -0.01469 0.00048 0.37466 34 A18 -0.04031 0.00152 0.00000 0.37541 35 A19 0.02285 0.03197 0.00043 0.37736 36 A20 0.03534 0.02633 -0.00022 0.37857 37 A21 0.01834 -0.00606 0.00024 0.38031 38 A22 0.00061 0.01024 0.00068 0.38125 39 A23 0.01201 -0.00910 -0.00099 0.38319 40 A24 -0.01153 -0.00490 0.00150 0.39155 41 A25 0.10366 0.09915 0.01051 0.44018 42 A26 0.01619 0.03332 0.03421 0.55813 43 A27 0.04260 -0.00822 0.000001000.00000 44 A28 -0.02384 -0.04179 0.000001000.00000 45 A29 -0.03812 -0.02182 0.000001000.00000 46 A30 -0.02100 0.00030 0.000001000.00000 47 D1 0.06391 0.05429 0.000001000.00000 48 D2 0.05801 0.06650 0.000001000.00000 49 D3 0.17214 0.10028 0.000001000.00000 50 D4 0.16624 0.11249 0.000001000.00000 51 D5 -0.00803 -0.02838 0.000001000.00000 52 D6 -0.01393 -0.01617 0.000001000.00000 53 D7 0.00112 0.00164 0.000001000.00000 54 D8 -0.00397 0.01203 0.000001000.00000 55 D9 0.00351 0.00529 0.000001000.00000 56 D10 -0.00424 -0.00283 0.000001000.00000 57 D11 -0.00933 0.00756 0.000001000.00000 58 D12 -0.00185 0.00082 0.000001000.00000 59 D13 0.00522 -0.00622 0.000001000.00000 60 D14 0.00013 0.00417 0.000001000.00000 61 D15 0.00762 -0.00257 0.000001000.00000 62 D16 0.05864 0.06955 0.000001000.00000 63 D17 0.16913 0.11442 0.000001000.00000 64 D18 -0.01316 0.00061 0.000001000.00000 65 D19 0.05713 0.06082 0.000001000.00000 66 D20 0.16763 0.10569 0.000001000.00000 67 D21 -0.01467 -0.00812 0.000001000.00000 68 D22 -0.00003 0.00443 0.000001000.00000 69 D23 -0.00539 0.01076 0.000001000.00000 70 D24 0.00292 0.00190 0.000001000.00000 71 D25 -0.00406 0.00121 0.000001000.00000 72 D26 -0.00942 0.00754 0.000001000.00000 73 D27 -0.00111 -0.00132 0.000001000.00000 74 D28 0.00500 -0.00133 0.000001000.00000 75 D29 -0.00036 0.00500 0.000001000.00000 76 D30 0.00795 -0.00386 0.000001000.00000 77 D31 -0.06058 -0.06854 0.000001000.00000 78 D32 -0.05881 -0.06011 0.000001000.00000 79 D33 0.01173 -0.00362 0.000001000.00000 80 D34 0.01350 0.00482 0.000001000.00000 81 D35 -0.17001 -0.12274 0.000001000.00000 82 D36 -0.16824 -0.11431 0.000001000.00000 83 D37 -0.06386 -0.05372 0.000001000.00000 84 D38 0.00751 0.02990 0.000001000.00000 85 D39 -0.17245 -0.10300 0.000001000.00000 86 D40 -0.05809 -0.06350 0.000001000.00000 87 D41 0.01329 0.02012 0.000001000.00000 88 D42 -0.16668 -0.11278 0.000001000.00000 RFO step: Lambda0=1.104975137D-04 Lambda=-1.06693991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.05690141 RMS(Int)= 0.00422046 Iteration 2 RMS(Cart)= 0.00423548 RMS(Int)= 0.00204521 Iteration 3 RMS(Cart)= 0.00003083 RMS(Int)= 0.00204511 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00204511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65323 -0.00424 0.00000 -0.01052 -0.01288 2.64036 R2 4.02306 0.01158 0.00000 -0.11967 -0.11958 3.90348 R3 2.05391 0.00017 0.00000 0.00144 0.00144 2.05535 R4 2.05471 0.00021 0.00000 0.00254 0.00254 2.05725 R5 2.64522 -0.00325 0.00000 0.00434 0.00223 2.64745 R6 2.07089 -0.00496 0.00000 -0.00301 -0.00301 2.06788 R7 4.01739 0.01424 0.00000 -0.12885 -0.12891 3.88847 R8 2.05405 -0.00005 0.00000 0.00147 0.00147 2.05551 R9 2.05453 0.00005 0.00000 0.00341 0.00341 2.05794 R10 2.64576 -0.00532 0.00000 0.01647 0.01853 2.66429 R11 2.05529 0.00019 0.00000 0.00036 0.00036 2.05564 R12 2.05336 -0.00015 0.00000 0.00221 0.00221 2.05557 R13 2.63688 0.00012 0.00000 0.02063 0.02296 2.65984 R14 2.07414 -0.00568 0.00000 0.00386 0.00386 2.07800 R15 2.05562 0.00041 0.00000 0.00037 0.00037 2.05600 R16 2.05290 0.00021 0.00000 0.00258 0.00258 2.05548 A1 1.78298 0.00204 0.00000 -0.00529 -0.00701 1.77598 A2 2.11396 -0.00136 0.00000 -0.01269 -0.01443 2.09953 A3 2.05194 0.00021 0.00000 -0.01652 -0.01538 2.03656 A4 1.72547 0.00451 0.00000 0.02249 0.02374 1.74921 A5 1.65508 -0.00461 0.00000 0.05955 0.05965 1.71473 A6 1.99906 0.00003 0.00000 -0.00834 -0.01034 1.98872 A7 2.02463 0.00884 0.00000 0.01176 0.01501 2.03964 A8 2.06001 -0.00435 0.00000 -0.01125 -0.01337 2.04663 A9 2.04976 -0.00423 0.00000 -0.02027 -0.02215 2.02761 A10 1.76584 0.00305 0.00000 0.00599 0.00484 1.77068 A11 2.12345 -0.00111 0.00000 -0.03591 -0.03916 2.08429 A12 2.07280 -0.00140 0.00000 -0.03177 -0.03182 2.04098 A13 1.69380 0.00477 0.00000 0.04895 0.05070 1.74450 A14 1.64780 -0.00377 0.00000 0.06802 0.06806 1.71586 A15 1.99564 0.00058 0.00000 0.01455 0.00966 2.00530 A16 1.73920 0.00333 0.00000 0.10736 0.11122 1.85042 A17 1.69064 -0.00587 0.00000 -0.04052 -0.03909 1.65154 A18 1.69665 0.00573 0.00000 0.04313 0.03996 1.73661 A19 2.06567 0.00067 0.00000 -0.02824 -0.03094 2.03474 A20 2.11715 -0.00258 0.00000 -0.01735 -0.02249 2.09466 A21 2.00184 0.00029 0.00000 -0.00818 -0.00890 1.99294 A22 2.06463 0.00666 0.00000 -0.07983 -0.08253 1.98210 A23 2.04121 -0.00374 0.00000 0.02158 0.02073 2.06193 A24 2.03374 -0.00299 0.00000 0.01032 0.01003 2.04377 A25 1.72007 0.00508 0.00000 0.11575 0.12002 1.84009 A26 1.71247 -0.00653 0.00000 -0.06304 -0.06305 1.64942 A27 1.72991 0.00309 0.00000 0.02211 0.01868 1.74859 A28 2.04999 0.00076 0.00000 -0.00850 -0.00943 2.04056 A29 2.11294 -0.00182 0.00000 -0.01693 -0.02050 2.09245 A30 2.00503 0.00004 0.00000 -0.01514 -0.01529 1.98974 D1 1.24024 -0.00857 0.00000 -0.03323 -0.03428 1.20596 D2 -1.32893 -0.00771 0.00000 0.00761 0.00746 -1.32147 D3 3.13060 -0.00210 0.00000 -0.01441 -0.01593 3.11467 D4 0.56143 -0.00124 0.00000 0.02643 0.02581 0.58723 D5 -0.54174 -0.00440 0.00000 -0.09470 -0.09502 -0.63676 D6 -3.11091 -0.00354 0.00000 -0.05386 -0.05328 3.11899 D7 0.00635 0.00053 0.00000 0.02824 0.02329 0.02964 D8 -2.07932 0.00013 0.00000 0.02425 0.02286 -2.05646 D9 2.16261 0.00099 0.00000 0.05059 0.05021 2.21282 D10 -2.16935 -0.00037 0.00000 0.03539 0.03250 -2.13685 D11 2.02817 -0.00077 0.00000 0.03140 0.03206 2.06023 D12 -0.01309 0.00009 0.00000 0.05774 0.05942 0.04633 D13 2.09302 -0.00017 0.00000 0.02740 0.02373 2.11676 D14 0.00736 -0.00057 0.00000 0.02341 0.02330 0.03065 D15 -2.03390 0.00029 0.00000 0.04975 0.05065 -1.98325 D16 -1.24864 0.00791 0.00000 0.02070 0.02210 -1.22654 D17 -3.09155 0.00032 0.00000 -0.03032 -0.02803 -3.11959 D18 0.52136 0.00485 0.00000 0.09482 0.09463 0.61599 D19 1.32399 0.00698 0.00000 -0.01693 -0.01639 1.30760 D20 -0.51892 -0.00061 0.00000 -0.06795 -0.06652 -0.58545 D21 3.09399 0.00392 0.00000 0.05718 0.05614 -3.13306 D22 0.02800 -0.00157 0.00000 -0.01912 -0.01385 0.01415 D23 2.12897 -0.00165 0.00000 -0.03371 -0.03158 2.09739 D24 -2.12846 -0.00140 0.00000 -0.04175 -0.04170 -2.17016 D25 2.19751 -0.00034 0.00000 -0.03958 -0.03689 2.16063 D26 -1.98470 -0.00041 0.00000 -0.05417 -0.05461 -2.03931 D27 0.04106 -0.00016 0.00000 -0.06222 -0.06474 -0.02368 D28 -2.07471 0.00029 0.00000 -0.00599 -0.00180 -2.07651 D29 0.02626 0.00021 0.00000 -0.02058 -0.01953 0.00674 D30 2.05202 0.00047 0.00000 -0.02862 -0.02965 2.02237 D31 1.28498 -0.00981 0.00000 -0.15698 -0.15431 1.13067 D32 -1.28812 -0.00868 0.00000 -0.07492 -0.07414 -1.36226 D33 -0.51744 -0.00509 0.00000 -0.16465 -0.16250 -0.67994 D34 -3.09054 -0.00396 0.00000 -0.08259 -0.08233 3.11032 D35 3.11094 -0.00146 0.00000 -0.03806 -0.03669 3.07425 D36 0.53784 -0.00033 0.00000 0.04400 0.04348 0.58132 D37 -1.29212 0.00874 0.00000 0.14625 0.14319 -1.14893 D38 0.52008 0.00427 0.00000 0.13682 0.13541 0.65548 D39 3.13894 0.00218 0.00000 0.04741 0.04524 -3.09901 D40 1.28338 0.00735 0.00000 0.06832 0.06777 1.35115 D41 3.09558 0.00289 0.00000 0.05889 0.05999 -3.12762 D42 -0.56875 0.00079 0.00000 -0.03052 -0.03018 -0.59893 Item Value Threshold Converged? Maximum Force 0.014245 0.000450 NO RMS Force 0.004275 0.000300 NO Maximum Displacement 0.317232 0.001800 NO RMS Displacement 0.057112 0.001200 NO Predicted change in Energy=-5.554956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852383 -2.242762 1.358140 2 6 0 -0.490005 -0.954100 1.758451 3 6 0 -0.653864 0.070684 0.817344 4 6 0 0.824572 -0.381416 -0.540569 5 6 0 1.450755 -1.549452 -0.059579 6 6 0 0.604957 -2.674353 -0.040692 7 1 0 -0.724773 -3.083979 2.035666 8 1 0 0.369646 -0.860659 2.429052 9 1 0 2.170215 -1.449768 0.766029 10 1 0 -0.096498 -2.777040 -0.865999 11 1 0 0.971285 -3.621444 0.349101 12 1 0 -1.721999 -2.326547 0.708593 13 1 0 -0.365482 1.086595 1.077960 14 1 0 -1.510219 -0.005591 0.148922 15 1 0 0.140428 -0.505154 -1.377196 16 1 0 1.362956 0.563766 -0.541153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397217 0.000000 3 C 2.384094 1.400970 0.000000 4 C 3.143547 2.709534 2.057692 0.000000 5 C 2.791962 2.725111 2.797009 1.409882 0.000000 6 C 2.065634 2.719399 3.139441 2.357047 1.407527 7 H 1.087646 2.160637 3.382490 4.042439 3.387883 8 H 2.133171 1.094275 2.124282 3.042250 2.799378 9 H 3.180493 2.882249 3.207777 2.158549 1.099632 10 H 2.409068 3.219580 3.354673 2.587139 2.133372 11 H 2.498939 3.352069 4.061056 3.363157 2.165655 12 H 1.088651 2.122174 2.626682 3.439327 3.355642 13 H 3.376417 2.154765 1.087731 2.488157 3.397272 14 H 2.626764 2.128636 1.089013 2.463309 3.345795 15 H 3.389250 3.229749 2.403850 1.087800 2.131579 16 H 4.048659 3.320476 2.481171 1.087762 2.169174 6 7 8 9 10 6 C 0.000000 7 H 2.499448 0.000000 8 H 3.073190 2.509116 0.000000 9 H 2.144864 3.558593 2.520862 0.000000 10 H 1.087987 2.984728 3.840204 3.092436 0.000000 11 H 1.087712 2.451527 3.508576 2.515441 1.824732 12 H 2.469235 1.824633 3.079576 3.990159 2.307496 13 H 4.042013 4.294180 2.481463 3.600028 4.333475 14 H 3.410603 3.695024 3.076366 4.001508 3.272552 15 H 2.589875 4.364234 3.829679 3.099314 2.340709 16 H 3.363100 4.929976 3.440606 2.532728 3.660125 11 12 13 14 15 11 H 0.000000 12 H 3.009946 0.000000 13 H 4.948113 3.691356 0.000000 14 H 4.390026 2.396856 1.834777 0.000000 15 H 3.658099 3.337158 2.969411 2.302875 0.000000 16 H 4.296736 4.408256 2.425361 3.009236 1.826508 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 1.031099 1.206880 -0.174336 2 6 0 1.325635 0.014153 0.491148 3 6 0 1.059328 -1.176942 -0.196666 4 6 0 -0.998286 -1.193672 -0.203204 5 6 0 -1.399113 -0.014077 0.456841 6 6 0 -1.033501 1.163030 -0.222776 7 1 0 1.192365 2.163646 0.317157 8 1 0 1.167789 -0.007996 1.573752 9 1 0 -1.352961 0.006821 1.555304 10 1 0 -1.093101 1.143339 -1.308950 11 1 0 -1.256850 2.133336 0.215104 12 1 0 1.212120 1.225452 -1.247671 13 1 0 1.253531 -2.130015 0.290261 14 1 0 1.220130 -1.171249 -1.273726 15 1 0 -1.082555 -1.197250 -1.287729 16 1 0 -1.171433 -2.162312 0.260460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600644 3.9084828 2.5038586 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 230.2181025573 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998192 -0.001874 0.019619 0.056779 Ang= -6.89 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) = -234.531762029 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.001042200 -0.001764184 0.008725315 2 6 -0.005096242 0.000347746 -0.009030566 3 6 0.003755900 0.002424370 0.008267234 4 6 0.012051605 0.002744732 0.001496586 5 6 -0.020488267 0.001133159 -0.001316581 6 6 0.011723309 -0.004569363 0.001277012 7 1 0.000176543 0.000213298 0.000460735 8 1 -0.008359067 0.001138713 0.005890280 9 1 0.002794453 -0.001621532 -0.011102755 10 1 0.000886813 -0.001635838 -0.000656443 11 1 0.000024082 -0.000730513 -0.000157372 12 1 0.000239400 -0.001841642 -0.000342377 13 1 -0.001085136 0.000420264 -0.000660753 14 1 0.000393748 0.002338537 -0.000170368 15 1 0.001121725 0.001363675 -0.001223675 16 1 0.000818934 0.000038576 -0.001456272 ------------------------------------------------------------------- Cartesian Forces: Max 0.020488267 RMS 0.005157491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015341138 RMS 0.003686905 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 --- -0.08528 0.00606 0.00760 0.00862 0.01186 Eigenvalues --- 0.01746 0.01846 0.01903 0.02049 0.02188 Eigenvalues --- 0.02262 0.02424 0.03057 0.04010 0.04710 Eigenvalues --- 0.04879 0.05239 0.05376 0.05614 0.05684 Eigenvalues --- 0.05838 0.06709 0.07619 0.09181 0.10660 Eigenvalues --- 0.11558 0.14207 0.31252 0.33154 0.35063 Eigenvalues --- 0.37220 0.37260 0.37469 0.37542 0.37735 Eigenvalues --- 0.37864 0.38032 0.38120 0.38340 0.39177 Eigenvalues --- 0.44283 0.553311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63299 -0.57391 -0.16197 -0.14596 0.14413 R1 D35 A1 D36 D17 1 0.13571 -0.11898 0.11292 -0.11248 0.11216 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.13571 0.00082 -0.08528 2 R2 -0.57644 -0.57391 -0.00504 0.00606 3 R3 0.00417 -0.00277 0.00509 0.00760 4 R4 0.00347 -0.00229 -0.00343 0.00862 5 R5 -0.06392 -0.14596 0.00092 0.01186 6 R6 0.00001 0.00188 0.00107 0.01746 7 R7 0.57582 0.63299 0.00148 0.01846 8 R8 -0.00416 0.00035 -0.00097 0.01903 9 R9 -0.00345 0.00217 0.00057 0.02049 10 R10 -0.06637 -0.16197 0.00057 0.02188 11 R11 -0.00346 0.00263 0.00063 0.02262 12 R12 -0.00416 0.00049 0.00046 0.02424 13 R13 0.06586 0.14413 0.00049 0.03057 14 R14 0.00002 0.00001 -0.00732 0.04010 15 R15 0.00347 -0.00243 0.00037 0.04710 16 R16 0.00418 -0.00324 0.00077 0.04879 17 A1 0.10505 0.11292 -0.00089 0.05239 18 A2 -0.04396 -0.02580 0.00193 0.05376 19 A3 -0.02943 -0.04445 -0.00049 0.05614 20 A4 0.04243 -0.01952 -0.00034 0.05684 21 A5 0.01690 0.02477 0.00080 0.05838 22 A6 -0.02423 -0.00015 -0.00260 0.06709 23 A7 -0.00127 0.00313 0.00121 0.07619 24 A8 -0.01097 0.00079 0.00020 0.09181 25 A9 0.01203 -0.00873 -0.00169 0.10660 26 A10 -0.10420 -0.10670 -0.00209 0.11558 27 A11 0.04345 0.02620 0.01028 0.14207 28 A12 0.02822 0.03726 -0.00181 0.31252 29 A13 -0.04447 0.01381 0.01001 0.33154 30 A14 -0.01668 -0.01639 0.00168 0.35063 31 A15 0.02431 0.00026 0.00001 0.37220 32 A16 -0.10711 -0.09872 0.00036 0.37260 33 A17 -0.01540 -0.01636 -0.00045 0.37469 34 A18 -0.04263 -0.00256 0.00031 0.37542 35 A19 0.02714 0.03640 -0.00037 0.37735 36 A20 0.04934 0.03528 0.00069 0.37864 37 A21 0.02246 -0.00164 -0.00034 0.38032 38 A22 0.00124 0.01105 0.00005 0.38120 39 A23 0.00896 -0.01012 0.00048 0.38340 40 A24 -0.01025 -0.00450 0.00095 0.39177 41 A25 0.10692 0.09578 0.01691 0.44283 42 A26 0.01472 0.03443 0.02346 0.55331 43 A27 0.04318 -0.00712 0.000001000.00000 44 A28 -0.02576 -0.04290 0.000001000.00000 45 A29 -0.05029 -0.02854 0.000001000.00000 46 A30 -0.02255 -0.00165 0.000001000.00000 47 D1 0.06285 0.05604 0.000001000.00000 48 D2 0.05894 0.06686 0.000001000.00000 49 D3 0.16922 0.09915 0.000001000.00000 50 D4 0.16531 0.10997 0.000001000.00000 51 D5 -0.00744 -0.02269 0.000001000.00000 52 D6 -0.01134 -0.01187 0.000001000.00000 53 D7 0.00017 0.00107 0.000001000.00000 54 D8 -0.00409 0.01072 0.000001000.00000 55 D9 0.00823 0.00551 0.000001000.00000 56 D10 -0.00580 -0.00423 0.000001000.00000 57 D11 -0.01005 0.00542 0.000001000.00000 58 D12 0.00226 0.00021 0.000001000.00000 59 D13 0.00431 -0.00593 0.000001000.00000 60 D14 0.00006 0.00372 0.000001000.00000 61 D15 0.01238 -0.00149 0.000001000.00000 62 D16 0.06303 0.06882 0.000001000.00000 63 D17 0.16866 0.11216 0.000001000.00000 64 D18 -0.00750 0.00036 0.000001000.00000 65 D19 0.05884 0.06142 0.000001000.00000 66 D20 0.16447 0.10475 0.000001000.00000 67 D21 -0.01169 -0.00705 0.000001000.00000 68 D22 -0.00138 0.00316 0.000001000.00000 69 D23 -0.00534 0.01090 0.000001000.00000 70 D24 0.00708 0.00511 0.000001000.00000 71 D25 -0.00594 -0.00010 0.000001000.00000 72 D26 -0.00990 0.00764 0.000001000.00000 73 D27 0.00252 0.00185 0.000001000.00000 74 D28 0.00364 -0.00078 0.000001000.00000 75 D29 -0.00032 0.00696 0.000001000.00000 76 D30 0.01210 0.00117 0.000001000.00000 77 D31 -0.06141 -0.06225 0.000001000.00000 78 D32 -0.05733 -0.05575 0.000001000.00000 79 D33 0.00833 -0.00015 0.000001000.00000 80 D34 0.01242 0.00635 0.000001000.00000 81 D35 -0.16777 -0.11898 0.000001000.00000 82 D36 -0.16368 -0.11248 0.000001000.00000 83 D37 -0.06049 -0.05520 0.000001000.00000 84 D38 0.00945 0.02477 0.000001000.00000 85 D39 -0.16669 -0.10096 0.000001000.00000 86 D40 -0.05702 -0.06393 0.000001000.00000 87 D41 0.01292 0.01604 0.000001000.00000 88 D42 -0.16321 -0.10969 0.000001000.00000 RFO step: Lambda0=7.836984306D-06 Lambda=-8.33926568D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.06058518 RMS(Int)= 0.00265927 Iteration 2 RMS(Cart)= 0.00299260 RMS(Int)= 0.00127274 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00127274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00305 0.00000 0.02476 0.02505 2.66541 R2 3.90348 0.00795 0.00000 -0.11963 -0.11983 3.78366 R3 2.05535 0.00014 0.00000 0.00247 0.00247 2.05782 R4 2.05725 0.00015 0.00000 0.00075 0.00075 2.05801 R5 2.64745 0.00159 0.00000 0.02716 0.02771 2.67516 R6 2.06788 -0.00286 0.00000 0.00546 0.00546 2.07334 R7 3.88847 0.00789 0.00000 -0.12681 -0.12661 3.76186 R8 2.05551 -0.00005 0.00000 0.00199 0.00199 2.05751 R9 2.05794 -0.00037 0.00000 0.00005 0.00005 2.05799 R10 2.66429 -0.00174 0.00000 -0.01510 -0.01555 2.64874 R11 2.05564 0.00008 0.00000 0.00496 0.00496 2.06060 R12 2.05557 0.00044 0.00000 0.00166 0.00166 2.05723 R13 2.65984 -0.00116 0.00000 -0.01132 -0.01171 2.64813 R14 2.07800 -0.00666 0.00000 -0.00167 -0.00167 2.07634 R15 2.05600 0.00008 0.00000 0.00419 0.00419 2.06019 R16 2.05548 0.00059 0.00000 0.00123 0.00123 2.05670 A1 1.77598 0.00088 0.00000 0.08921 0.08852 1.86450 A2 2.09953 -0.00179 0.00000 -0.03218 -0.03352 2.06600 A3 2.03656 0.00207 0.00000 0.01136 0.01108 2.04764 A4 1.74921 0.00401 0.00000 0.02121 0.02168 1.77089 A5 1.71473 -0.00518 0.00000 -0.05359 -0.05358 1.66115 A6 1.98872 -0.00024 0.00000 -0.01532 -0.01560 1.97312 A7 2.03964 0.01116 0.00000 -0.01893 -0.02310 2.01654 A8 2.04663 -0.00574 0.00000 -0.01527 -0.01407 2.03257 A9 2.02761 -0.00419 0.00000 0.00017 0.00085 2.02846 A10 1.77068 0.00154 0.00000 0.10103 0.10016 1.87084 A11 2.08429 -0.00076 0.00000 -0.01703 -0.01877 2.06552 A12 2.04098 0.00140 0.00000 -0.00448 -0.00519 2.03580 A13 1.74450 0.00366 0.00000 0.01130 0.01067 1.75517 A14 1.71586 -0.00476 0.00000 -0.04041 -0.03983 1.67602 A15 2.00530 -0.00101 0.00000 -0.02212 -0.02276 1.98254 A16 1.85042 -0.00230 0.00000 -0.03264 -0.03372 1.81671 A17 1.65154 -0.00164 0.00000 0.07337 0.07322 1.72477 A18 1.73661 0.00470 0.00000 0.06856 0.06894 1.80555 A19 2.03474 0.00032 0.00000 -0.02343 -0.02249 2.01225 A20 2.09466 0.00013 0.00000 -0.02061 -0.02147 2.07319 A21 1.99294 -0.00096 0.00000 -0.01753 -0.02264 1.97029 A22 1.98210 0.01534 0.00000 0.09783 0.09955 2.08165 A23 2.06193 -0.00718 0.00000 -0.03647 -0.03891 2.02302 A24 2.04377 -0.00541 0.00000 -0.02177 -0.02333 2.02044 A25 1.84009 -0.00180 0.00000 -0.02280 -0.02397 1.81612 A26 1.64942 -0.00161 0.00000 0.06118 0.06074 1.71016 A27 1.74859 0.00359 0.00000 0.03024 0.03145 1.78004 A28 2.04056 -0.00019 0.00000 -0.01861 -0.01741 2.02314 A29 2.09245 0.00076 0.00000 0.00257 0.00168 2.09412 A30 1.98974 -0.00074 0.00000 -0.02309 -0.02503 1.96471 D1 1.20596 -0.00648 0.00000 -0.14128 -0.14026 1.06570 D2 -1.32147 -0.00701 0.00000 -0.08651 -0.08595 -1.40743 D3 3.11467 -0.00169 0.00000 -0.06704 -0.06736 3.04731 D4 0.58723 -0.00222 0.00000 -0.01227 -0.01305 0.57418 D5 -0.63676 -0.00165 0.00000 -0.13411 -0.13379 -0.77055 D6 3.11899 -0.00217 0.00000 -0.07934 -0.07949 3.03951 D7 0.02964 -0.00179 0.00000 -0.02907 -0.02587 0.00377 D8 -2.05646 -0.00055 0.00000 -0.02574 -0.02277 -2.07923 D9 2.21282 -0.00002 0.00000 -0.02161 -0.01972 2.19310 D10 -2.13685 -0.00167 0.00000 -0.03418 -0.03415 -2.17100 D11 2.06023 -0.00043 0.00000 -0.03085 -0.03105 2.02918 D12 0.04633 0.00010 0.00000 -0.02672 -0.02800 0.01833 D13 2.11676 -0.00101 0.00000 -0.00884 -0.00831 2.10845 D14 0.03065 0.00023 0.00000 -0.00551 -0.00521 0.02544 D15 -1.98325 0.00076 0.00000 -0.00138 -0.00215 -1.98541 D16 -1.22654 0.00672 0.00000 0.13388 0.13304 -1.09350 D17 -3.11959 0.00155 0.00000 0.06007 0.06014 -3.05944 D18 0.61599 0.00252 0.00000 0.14380 0.14325 0.75924 D19 1.30760 0.00661 0.00000 0.07436 0.07364 1.38124 D20 -0.58545 0.00144 0.00000 0.00055 0.00074 -0.58471 D21 -3.13306 0.00241 0.00000 0.08428 0.08385 -3.04921 D22 0.01415 0.00089 0.00000 0.03058 0.02783 0.04198 D23 2.09739 0.00003 0.00000 0.02469 0.02144 2.11883 D24 -2.17016 -0.00053 0.00000 0.03472 0.03423 -2.13592 D25 2.16063 0.00190 0.00000 0.05070 0.05047 2.21109 D26 -2.03931 0.00103 0.00000 0.04481 0.04407 -1.99524 D27 -0.02368 0.00048 0.00000 0.05484 0.05687 0.03319 D28 -2.07651 0.00048 0.00000 0.01941 0.01868 -2.05783 D29 0.00674 -0.00039 0.00000 0.01353 0.01228 0.01902 D30 2.02237 -0.00094 0.00000 0.02356 0.02508 2.04745 D31 1.13067 -0.00405 0.00000 -0.02912 -0.02963 1.10104 D32 -1.36226 -0.00634 0.00000 -0.08026 -0.07988 -1.44214 D33 -0.67994 -0.00088 0.00000 -0.08781 -0.08770 -0.76764 D34 3.11032 -0.00317 0.00000 -0.13895 -0.13795 2.97237 D35 3.07425 0.00032 0.00000 0.02320 0.02172 3.09597 D36 0.58132 -0.00198 0.00000 -0.02794 -0.02853 0.55279 D37 -1.14893 0.00436 0.00000 0.02362 0.02478 -1.12415 D38 0.65548 0.00130 0.00000 0.07564 0.07588 0.73136 D39 -3.09901 0.00072 0.00000 0.00054 0.00161 -3.09740 D40 1.35115 0.00582 0.00000 0.06776 0.06873 1.41988 D41 -3.12762 0.00275 0.00000 0.11978 0.11982 -3.00780 D42 -0.59893 0.00218 0.00000 0.04468 0.04555 -0.55337 Item Value Threshold Converged? Maximum Force 0.015341 0.000450 NO RMS Force 0.003687 0.000300 NO Maximum Displacement 0.224879 0.001800 NO RMS Displacement 0.060213 0.001200 NO Predicted change in Energy=-5.347281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811895 -2.253678 1.355683 2 6 0 -0.539069 -0.943870 1.802225 3 6 0 -0.607395 0.065259 0.811765 4 6 0 0.795653 -0.341652 -0.540544 5 6 0 1.363490 -1.542232 -0.092444 6 6 0 0.567871 -2.693931 -0.026824 7 1 0 -0.685291 -3.076586 2.057548 8 1 0 0.258605 -0.837897 2.548053 9 1 0 2.132776 -1.448214 0.686409 10 1 0 -0.106685 -2.855642 -0.867877 11 1 0 0.985485 -3.622311 0.358190 12 1 0 -1.663739 -2.387747 0.690539 13 1 0 -0.329302 1.080900 1.088517 14 1 0 -1.448713 0.016345 0.121981 15 1 0 0.158854 -0.427734 -1.421508 16 1 0 1.408947 0.557769 -0.547641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410472 0.000000 3 C 2.390635 1.415634 0.000000 4 C 3.136197 2.762737 1.990693 0.000000 5 C 2.708418 2.750916 2.699261 1.401651 0.000000 6 C 2.002225 2.762870 3.114099 2.418473 1.401330 7 H 1.088953 2.152916 3.380715 4.052547 3.342785 8 H 2.138259 1.097166 2.140173 3.173974 2.947725 9 H 3.125347 2.939076 3.132866 2.125510 1.098750 10 H 2.409129 3.312291 3.406402 2.691005 2.118433 11 H 2.469560 3.403462 4.042422 3.406830 2.161641 12 H 1.089049 2.141380 2.673537 3.427926 3.239147 13 H 3.379894 2.157098 1.088785 2.437830 3.337818 14 H 2.660933 2.138384 1.089041 2.367335 3.222363 15 H 3.462545 3.338555 2.411988 1.090422 2.111792 16 H 4.056972 3.401699 2.481166 1.088640 2.149249 6 7 8 9 10 6 C 0.000000 7 H 2.462000 0.000000 8 H 3.189122 2.478561 0.000000 9 H 2.123545 3.531731 2.711221 0.000000 10 H 1.090205 2.990270 3.984132 3.067873 0.000000 11 H 1.088360 2.444816 3.616188 2.480061 1.812143 12 H 2.363988 1.816747 3.089951 3.911044 2.252111 13 H 4.037109 4.283741 2.481464 3.552455 4.401522 14 H 3.381471 3.727661 3.087149 3.910316 3.321019 15 H 2.692227 4.453406 3.991941 3.062852 2.504347 16 H 3.398854 4.937750 3.585316 2.463894 3.748475 11 12 13 14 15 11 H 0.000000 12 H 2.941597 0.000000 13 H 4.937837 3.737729 0.000000 14 H 4.384169 2.479749 1.822237 0.000000 15 H 3.749129 3.409434 2.968922 2.272407 0.000000 16 H 4.298014 4.432894 2.443806 2.984586 1.815928 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 1.171989 1.029000 -0.186671 2 6 0 1.385454 -0.220023 0.432848 3 6 0 0.786504 -1.330240 -0.209568 4 6 0 -1.182809 -1.042303 -0.167649 5 6 0 -1.331586 0.210232 0.443617 6 6 0 -0.804918 1.346399 -0.185249 7 1 0 1.535329 1.924451 0.315297 8 1 0 1.373088 -0.230006 1.529899 9 1 0 -1.301320 0.215096 1.541939 10 1 0 -0.949820 1.404063 -1.264242 11 1 0 -0.877441 2.318640 0.298503 12 1 0 1.278034 1.074452 -1.269592 13 1 0 0.856002 -2.304849 0.270808 14 1 0 0.872953 -1.371861 -1.294374 15 1 0 -1.377762 -1.063334 -1.240296 16 1 0 -1.556873 -1.925042 0.348090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5089215 4.0089035 2.4978661 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 230.5311942300 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= 2.88D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996215 -0.001875 -0.018048 0.085012 Ang= -9.97 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) = -234.535451265 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0100 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 -0.003208076 0.001261557 0.012258619 2 6 0.002220731 -0.002353860 -0.017260187 3 6 -0.000776555 0.003300562 0.011114564 4 6 0.004456199 -0.002529818 -0.005704694 5 6 0.004510571 -0.002840017 0.004891313 6 6 0.005576669 -0.001127505 -0.006544811 7 1 -0.000682302 -0.000475758 -0.000010650 8 1 -0.008357062 0.001127370 0.002622679 9 1 0.001380442 -0.001680044 -0.006957665 10 1 -0.001785458 -0.000764260 0.001439306 11 1 0.001476321 0.001127186 0.000823994 12 1 -0.000313061 0.000247360 0.000630002 13 1 -0.001743832 0.000737643 -0.000080199 14 1 -0.000249533 0.001122136 0.000411004 15 1 -0.002286383 0.002820425 0.001307127 16 1 -0.000218672 0.000027021 0.001059600 ------------------------------------------------------------------- Cartesian Forces: Max 0.017260187 RMS 0.004461427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009312371 RMS 0.002563637 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08529 0.00661 0.00757 0.00897 0.01236 Eigenvalues --- 0.01747 0.01849 0.01876 0.02030 0.02230 Eigenvalues --- 0.02390 0.02404 0.03539 0.04074 0.04697 Eigenvalues --- 0.04815 0.05201 0.05424 0.05526 0.05714 Eigenvalues --- 0.05872 0.06671 0.07638 0.09243 0.10749 Eigenvalues --- 0.11448 0.14481 0.31242 0.32885 0.35060 Eigenvalues --- 0.37164 0.37229 0.37464 0.37539 0.37733 Eigenvalues --- 0.37882 0.38031 0.38123 0.38290 0.39244 Eigenvalues --- 0.44024 0.549861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64133 -0.57170 -0.16055 -0.14780 0.14399 R1 D35 A10 A1 D42 1 0.13514 -0.11528 -0.11219 0.10952 -0.10932 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.13514 -0.00106 -0.08529 2 R2 -0.58133 -0.57170 0.00174 0.00661 3 R3 0.00422 -0.00288 0.00273 0.00757 4 R4 0.00351 -0.00233 -0.00284 0.00897 5 R5 -0.06471 -0.14780 0.00088 0.01236 6 R6 0.00010 0.00177 0.00039 0.01747 7 R7 0.57750 0.64133 -0.00088 0.01849 8 R8 -0.00413 0.00025 0.00033 0.01876 9 R9 -0.00342 0.00211 0.00046 0.02030 10 R10 -0.06414 -0.16055 0.00017 0.02230 11 R11 -0.00341 0.00250 0.00014 0.02390 12 R12 -0.00413 0.00044 -0.00084 0.02404 13 R13 0.06419 0.14399 -0.00510 0.03539 14 R14 0.00011 -0.00003 0.00138 0.04074 15 R15 0.00352 -0.00253 0.00019 0.04697 16 R16 0.00422 -0.00328 -0.00003 0.04815 17 A1 0.10781 0.10952 0.00010 0.05201 18 A2 -0.05325 -0.03041 -0.00116 0.05424 19 A3 -0.03075 -0.04486 0.00026 0.05526 20 A4 0.04632 -0.01572 -0.00169 0.05714 21 A5 0.01211 0.02234 -0.00149 0.05872 22 A6 -0.02532 -0.00161 -0.00269 0.06671 23 A7 -0.00206 0.00344 -0.00160 0.07638 24 A8 -0.00734 0.00249 0.00077 0.09243 25 A9 0.00808 -0.01040 0.00400 0.10749 26 A10 -0.10642 -0.11219 0.00421 0.11448 27 A11 0.05316 0.03252 -0.00523 0.14481 28 A12 0.03125 0.04028 -0.00049 0.31242 29 A13 -0.04709 0.01004 0.00629 0.32885 30 A14 -0.01336 -0.01257 0.00058 0.35060 31 A15 0.02575 0.00349 0.00087 0.37164 32 A16 -0.10431 -0.09650 -0.00013 0.37229 33 A17 -0.01596 -0.01756 -0.00019 0.37464 34 A18 -0.04690 -0.00882 0.00026 0.37539 35 A19 0.03379 0.04170 -0.00072 0.37733 36 A20 0.05365 0.04064 -0.00214 0.37882 37 A21 0.02961 0.00358 -0.00032 0.38031 38 A22 0.00131 0.01018 -0.00036 0.38123 39 A23 0.00819 -0.01017 0.00062 0.38290 40 A24 -0.01008 -0.00358 0.00603 0.39244 41 A25 0.10692 0.09419 0.00751 0.44024 42 A26 0.01359 0.03192 0.01762 0.54986 43 A27 0.04524 -0.00579 0.000001000.00000 44 A28 -0.03146 -0.04681 0.000001000.00000 45 A29 -0.05210 -0.02945 0.000001000.00000 46 A30 -0.02692 -0.00344 0.000001000.00000 47 D1 0.05613 0.05538 0.000001000.00000 48 D2 0.05483 0.06570 0.000001000.00000 49 D3 0.16255 0.09718 0.000001000.00000 50 D4 0.16124 0.10751 0.000001000.00000 51 D5 -0.01119 -0.01901 0.000001000.00000 52 D6 -0.01249 -0.00869 0.000001000.00000 53 D7 0.00131 0.00176 0.000001000.00000 54 D8 -0.00214 0.01194 0.000001000.00000 55 D9 0.01060 0.00745 0.000001000.00000 56 D10 -0.01058 -0.00544 0.000001000.00000 57 D11 -0.01402 0.00474 0.000001000.00000 58 D12 -0.00128 0.00024 0.000001000.00000 59 D13 0.00354 -0.00665 0.000001000.00000 60 D14 0.00009 0.00353 0.000001000.00000 61 D15 0.01283 -0.00097 0.000001000.00000 62 D16 0.05926 0.05843 0.000001000.00000 63 D17 0.16508 0.10754 0.000001000.00000 64 D18 -0.00745 -0.00664 0.000001000.00000 65 D19 0.05456 0.05315 0.000001000.00000 66 D20 0.16037 0.10226 0.000001000.00000 67 D21 -0.01216 -0.01192 0.000001000.00000 68 D22 -0.00085 0.00259 0.000001000.00000 69 D23 -0.00337 0.01047 0.000001000.00000 70 D24 0.00915 0.00571 0.000001000.00000 71 D25 -0.01064 -0.00447 0.000001000.00000 72 D26 -0.01316 0.00341 0.000001000.00000 73 D27 -0.00064 -0.00135 0.000001000.00000 74 D28 0.00298 -0.00201 0.000001000.00000 75 D29 0.00045 0.00587 0.000001000.00000 76 D30 0.01298 0.00111 0.000001000.00000 77 D31 -0.05945 -0.05637 0.000001000.00000 78 D32 -0.05510 -0.04885 0.000001000.00000 79 D33 0.00519 0.00247 0.000001000.00000 80 D34 0.00954 0.00999 0.000001000.00000 81 D35 -0.16494 -0.11528 0.000001000.00000 82 D36 -0.16060 -0.10776 0.000001000.00000 83 D37 -0.05519 -0.05309 0.000001000.00000 84 D38 0.01018 0.02038 0.000001000.00000 85 D39 -0.16391 -0.09962 0.000001000.00000 86 D40 -0.05351 -0.06279 0.000001000.00000 87 D41 0.01186 0.01068 0.000001000.00000 88 D42 -0.16223 -0.10932 0.000001000.00000 RFO step: Lambda0=1.329398945D-05 Lambda=-4.02060753D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04825943 RMS(Int)= 0.00162073 Iteration 2 RMS(Cart)= 0.00165469 RMS(Int)= 0.00069963 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00069963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66541 -0.00240 0.00000 -0.00154 -0.00153 2.66388 R2 3.78366 0.00931 0.00000 -0.06700 -0.06697 3.71668 R3 2.05782 0.00027 0.00000 0.00070 0.00070 2.05853 R4 2.05801 -0.00017 0.00000 0.00238 0.00238 2.06038 R5 2.67516 -0.00398 0.00000 -0.01895 -0.01917 2.65599 R6 2.07334 -0.00418 0.00000 0.00078 0.00078 2.07412 R7 3.76186 0.00749 0.00000 -0.07626 -0.07628 3.68559 R8 2.05751 0.00022 0.00000 0.00063 0.00063 2.05814 R9 2.05799 -0.00012 0.00000 0.00261 0.00261 2.06060 R10 2.64874 0.00441 0.00000 0.02278 0.02298 2.67172 R11 2.06060 0.00006 0.00000 -0.00260 -0.00260 2.05800 R12 2.05723 -0.00011 0.00000 0.00117 0.00117 2.05841 R13 2.64813 0.00059 0.00000 0.01552 0.01551 2.66364 R14 2.07634 -0.00411 0.00000 -0.00090 -0.00090 2.07544 R15 2.06019 0.00011 0.00000 -0.00070 -0.00070 2.05949 R16 2.05670 -0.00010 0.00000 0.00192 0.00192 2.05862 A1 1.86450 -0.00079 0.00000 -0.00909 -0.00935 1.85515 A2 2.06600 0.00108 0.00000 0.00616 0.00556 2.07157 A3 2.04764 -0.00104 0.00000 -0.02378 -0.02349 2.02415 A4 1.77089 0.00208 0.00000 0.02193 0.02222 1.79311 A5 1.66115 -0.00102 0.00000 0.04643 0.04635 1.70750 A6 1.97312 -0.00028 0.00000 -0.02027 -0.02137 1.95176 A7 2.01654 0.00730 0.00000 0.05722 0.05748 2.07402 A8 2.03257 -0.00272 0.00000 -0.00939 -0.01060 2.02197 A9 2.02846 -0.00223 0.00000 -0.00911 -0.01039 2.01807 A10 1.87084 -0.00130 0.00000 -0.02455 -0.02501 1.84582 A11 2.06552 0.00078 0.00000 0.02790 0.02780 2.09332 A12 2.03580 -0.00033 0.00000 -0.00427 -0.00372 2.03208 A13 1.75517 0.00321 0.00000 0.00415 0.00466 1.75983 A14 1.67602 -0.00134 0.00000 0.03001 0.03008 1.70611 A15 1.98254 -0.00089 0.00000 -0.03089 -0.03103 1.95151 A16 1.81671 0.00243 0.00000 0.05992 0.05982 1.87653 A17 1.72477 -0.00536 0.00000 -0.07363 -0.07531 1.64946 A18 1.80555 0.00100 0.00000 -0.04508 -0.04518 1.76037 A19 2.01225 0.00288 0.00000 0.06198 0.06277 2.07502 A20 2.07319 -0.00184 0.00000 -0.01503 -0.01411 2.05908 A21 1.97029 0.00014 0.00000 -0.00901 -0.01227 1.95803 A22 2.08165 0.00066 0.00000 -0.01647 -0.01786 2.06379 A23 2.02302 -0.00049 0.00000 0.00605 0.00683 2.02985 A24 2.02044 -0.00016 0.00000 0.00946 0.00999 2.03043 A25 1.81612 0.00133 0.00000 0.03948 0.03905 1.85518 A26 1.71016 -0.00477 0.00000 -0.02060 -0.02061 1.68956 A27 1.78004 0.00273 0.00000 0.01267 0.01304 1.79308 A28 2.02314 0.00250 0.00000 0.02127 0.02085 2.04399 A29 2.09412 -0.00270 0.00000 -0.03550 -0.03532 2.05880 A30 1.96471 0.00056 0.00000 -0.00722 -0.00728 1.95742 D1 1.06570 -0.00194 0.00000 -0.01925 -0.01960 1.04610 D2 -1.40743 -0.00441 0.00000 -0.07033 -0.07056 -1.47798 D3 3.04731 0.00074 0.00000 0.00552 0.00505 3.05236 D4 0.57418 -0.00173 0.00000 -0.04556 -0.04590 0.52828 D5 -0.77055 0.00025 0.00000 -0.05919 -0.05918 -0.82973 D6 3.03951 -0.00222 0.00000 -0.11027 -0.11014 2.92937 D7 0.00377 0.00253 0.00000 0.03037 0.02928 0.03304 D8 -2.07923 0.00118 0.00000 0.00316 0.00275 -2.07648 D9 2.19310 0.00133 0.00000 0.01374 0.01344 2.20655 D10 -2.17100 0.00060 0.00000 0.01636 0.01590 -2.15510 D11 2.02918 -0.00074 0.00000 -0.01085 -0.01062 2.01856 D12 0.01833 -0.00059 0.00000 -0.00028 0.00007 0.01840 D13 2.10845 0.00076 0.00000 0.02085 0.01993 2.12838 D14 0.02544 -0.00058 0.00000 -0.00637 -0.00659 0.01885 D15 -1.98541 -0.00043 0.00000 0.00421 0.00410 -1.98131 D16 -1.09350 0.00262 0.00000 0.01455 0.01461 -1.07888 D17 -3.05944 -0.00095 0.00000 0.01118 0.01150 -3.04794 D18 0.75924 0.00005 0.00000 0.03391 0.03399 0.79323 D19 1.38124 0.00488 0.00000 0.06531 0.06530 1.44654 D20 -0.58471 0.00130 0.00000 0.06194 0.06218 -0.52252 D21 -3.04921 0.00231 0.00000 0.08467 0.08468 -2.96453 D22 0.04198 -0.00225 0.00000 -0.00371 -0.00291 0.03907 D23 2.11883 -0.00038 0.00000 0.05464 0.05326 2.17209 D24 -2.13592 -0.00178 0.00000 0.00665 0.00805 -2.12787 D25 2.21109 -0.00033 0.00000 0.01929 0.01990 2.23099 D26 -1.99524 0.00154 0.00000 0.07765 0.07606 -1.91917 D27 0.03319 0.00015 0.00000 0.02965 0.03085 0.06405 D28 -2.05783 -0.00094 0.00000 -0.00422 -0.00346 -2.06129 D29 0.01902 0.00093 0.00000 0.05414 0.05271 0.07173 D30 2.04745 -0.00046 0.00000 0.00615 0.00750 2.05495 D31 1.10104 -0.00377 0.00000 -0.07765 -0.07722 1.02382 D32 -1.44214 -0.00371 0.00000 -0.07951 -0.07910 -1.52124 D33 -0.76764 -0.00001 0.00000 -0.05037 -0.05094 -0.81858 D34 2.97237 0.00004 0.00000 -0.05223 -0.05282 2.91955 D35 3.09597 -0.00173 0.00000 -0.09919 -0.09919 2.99678 D36 0.55279 -0.00168 0.00000 -0.10105 -0.10107 0.45172 D37 -1.12415 0.00465 0.00000 0.07441 0.07361 -1.05054 D38 0.73136 0.00079 0.00000 0.08150 0.08138 0.81274 D39 -3.09740 0.00162 0.00000 0.04779 0.04790 -3.04950 D40 1.41988 0.00449 0.00000 0.07516 0.07444 1.49432 D41 -3.00780 0.00062 0.00000 0.08225 0.08221 -2.92559 D42 -0.55337 0.00145 0.00000 0.04854 0.04873 -0.50464 Item Value Threshold Converged? Maximum Force 0.009312 0.000450 NO RMS Force 0.002564 0.000300 NO Maximum Displacement 0.166812 0.001800 NO RMS Displacement 0.048291 0.001200 NO Predicted change in Energy=-2.344851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799528 -2.272997 1.341463 2 6 0 -0.550090 -0.945778 1.745718 3 6 0 -0.601583 0.077009 0.783088 4 6 0 0.794047 -0.344263 -0.512492 5 6 0 1.387335 -1.565114 -0.117016 6 6 0 0.563071 -2.703500 -0.009918 7 1 0 -0.676588 -3.073476 2.069989 8 1 0 0.203946 -0.819036 2.533148 9 1 0 2.215226 -1.493726 0.601115 10 1 0 -0.126414 -2.896543 -0.831555 11 1 0 1.005710 -3.619860 0.378786 12 1 0 -1.680706 -2.424538 0.717498 13 1 0 -0.326757 1.094868 1.056247 14 1 0 -1.449526 0.056307 0.097826 15 1 0 0.120598 -0.339461 -1.368332 16 1 0 1.400851 0.558887 -0.461496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409663 0.000000 3 C 2.423529 1.405489 0.000000 4 C 3.113944 2.695930 1.950328 0.000000 5 C 2.722247 2.758074 2.731767 1.413814 0.000000 6 C 1.966784 2.722310 3.117131 2.423207 1.409540 7 H 1.089326 2.155980 3.404011 4.034920 3.364212 8 H 2.130980 1.097579 2.124732 3.138400 2.996733 9 H 3.200643 3.042587 3.230284 2.140359 1.098276 10 H 2.358792 3.259957 3.416850 2.731883 2.138856 11 H 2.449422 3.382267 4.051381 3.401281 2.147891 12 H 1.090309 2.126561 2.725169 3.459020 3.293615 13 H 3.412825 2.165522 1.089120 2.405876 3.374932 14 H 2.719336 2.128075 1.090422 2.359357 3.274591 15 H 3.453721 3.242646 2.307293 1.089046 2.161630 16 H 4.013962 3.307866 2.406437 1.089261 2.151796 6 7 8 9 10 6 C 0.000000 7 H 2.449419 0.000000 8 H 3.185492 2.464214 0.000000 9 H 2.136943 3.607740 2.869357 0.000000 10 H 1.089836 2.958539 3.968173 3.082809 0.000000 11 H 1.089374 2.447209 3.623357 2.456176 1.808264 12 H 2.375182 1.805161 3.070201 4.007273 2.244588 13 H 4.044268 4.304085 2.475059 3.656453 4.419875 14 H 3.417410 3.779206 3.070991 4.010774 3.366555 15 H 2.762201 4.464572 3.931729 3.098148 2.624464 16 H 3.398376 4.890626 3.507014 2.450626 3.795981 11 12 13 14 15 11 H 0.000000 12 H 2.959789 0.000000 13 H 4.946017 3.786047 0.000000 14 H 4.429596 2.567494 1.804935 0.000000 15 H 3.820584 3.455854 2.852369 2.184386 0.000000 16 H 4.280669 4.448240 2.361239 2.947894 1.807880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165699 1.554169 -0.159378 2 6 0 1.152916 0.737289 0.428211 3 6 0 1.481264 -0.480968 -0.191013 4 6 0 -0.154236 -1.543276 -0.170465 5 6 0 -1.170534 -0.748692 0.408018 6 6 0 -1.483112 0.482805 -0.202320 7 1 0 -0.147381 2.455879 0.365532 8 1 0 1.181231 0.734891 1.525422 9 1 0 -1.252608 -0.784687 1.502632 10 1 0 -1.608956 0.482824 -1.284866 11 1 0 -2.203717 1.130987 0.294996 12 1 0 0.261608 1.722344 -1.232361 13 1 0 2.176463 -1.166205 0.292029 14 1 0 1.624902 -0.452954 -1.271570 15 1 0 -0.163299 -1.707258 -1.247056 16 1 0 0.179778 -2.423779 0.376927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4710126 4.0811658 2.4970482 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 230.7754952182 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= 2.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.933558 -0.001724 0.011104 -0.358250 Ang= -42.01 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) = -234.536618497 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0100 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 -0.007673062 0.003669567 0.007257021 2 6 0.003236311 -0.001601049 0.002503751 3 6 -0.006834009 0.002274735 0.004856966 4 6 0.009512389 -0.000754880 -0.002077779 5 6 -0.005062833 0.002759959 -0.001855416 6 6 0.008810310 -0.001747442 -0.004709907 7 1 0.000621715 0.001156401 0.000951418 8 1 -0.005470189 0.000386783 0.000498701 9 1 -0.001363869 -0.000725669 -0.005454785 10 1 -0.000842473 0.000944618 0.000676281 11 1 0.000292369 -0.000018333 -0.000136393 12 1 0.001436825 -0.000860344 -0.002062955 13 1 -0.000934821 -0.000940535 0.003447264 14 1 0.000661463 -0.000513946 -0.000647237 15 1 0.001566817 -0.002832011 -0.000902235 16 1 0.002043056 -0.001197852 -0.002344695 ------------------------------------------------------------------- Cartesian Forces: Max 0.009512389 RMS 0.003434438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013333523 RMS 0.002447880 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08578 0.00421 0.00690 0.00966 0.01264 Eigenvalues --- 0.01747 0.01833 0.01860 0.02042 0.02234 Eigenvalues --- 0.02380 0.02460 0.03848 0.04561 0.04789 Eigenvalues --- 0.04824 0.05181 0.05527 0.05611 0.05834 Eigenvalues --- 0.05979 0.06627 0.07729 0.09477 0.10790 Eigenvalues --- 0.12320 0.14298 0.31152 0.32745 0.35057 Eigenvalues --- 0.37209 0.37239 0.37465 0.37539 0.37735 Eigenvalues --- 0.37890 0.38031 0.38122 0.38317 0.39295 Eigenvalues --- 0.43917 0.552001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63134 -0.58096 -0.16062 -0.14667 0.14478 R1 D35 D36 A10 D20 1 0.13494 -0.12842 -0.12195 -0.10993 0.10962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06393 0.13494 0.00244 -0.08578 2 R2 -0.58066 -0.58096 -0.00214 0.00421 3 R3 0.00417 -0.00276 -0.00027 0.00690 4 R4 0.00346 -0.00202 0.00053 0.00966 5 R5 -0.06287 -0.14667 -0.00043 0.01264 6 R6 -0.00002 0.00196 0.00047 0.01747 7 R7 0.58126 0.63134 -0.00031 0.01833 8 R8 -0.00419 0.00030 0.00000 0.01860 9 R9 -0.00348 0.00239 0.00076 0.02042 10 R10 -0.06503 -0.16062 -0.00031 0.02234 11 R11 -0.00347 0.00211 -0.00007 0.02380 12 R12 -0.00418 0.00068 -0.00082 0.02460 13 R13 0.06414 0.14478 0.00013 0.03848 14 R14 -0.00001 -0.00034 0.00172 0.04561 15 R15 0.00346 -0.00261 0.00159 0.04789 16 R16 0.00417 -0.00298 0.00154 0.04824 17 A1 0.10596 0.10896 0.00001 0.05181 18 A2 -0.05502 -0.03320 0.00081 0.05527 19 A3 -0.03540 -0.05057 -0.00148 0.05611 20 A4 0.04712 -0.01112 -0.00019 0.05834 21 A5 0.01341 0.02723 -0.00418 0.05979 22 A6 -0.02883 -0.00608 -0.00136 0.06627 23 A7 -0.00117 0.00705 0.00139 0.07729 24 A8 -0.00721 0.00378 0.00001 0.09477 25 A9 0.00851 -0.01040 -0.00074 0.10790 26 A10 -0.10580 -0.10993 -0.00745 0.12320 27 A11 0.05228 0.03330 -0.00690 0.14298 28 A12 0.03264 0.04024 0.00167 0.31152 29 A13 -0.04682 0.01058 0.00432 0.32745 30 A14 -0.01181 -0.00780 -0.00013 0.35057 31 A15 0.02642 -0.00008 -0.00108 0.37209 32 A16 -0.10783 -0.09086 -0.00116 0.37239 33 A17 -0.00870 -0.01873 0.00036 0.37465 34 A18 -0.04805 -0.01488 0.00020 0.37539 35 A19 0.03082 0.04509 0.00077 0.37735 36 A20 0.05262 0.03743 0.00090 0.37890 37 A21 0.02385 -0.00199 0.00008 0.38031 38 A22 0.00141 0.00783 0.00040 0.38122 39 A23 0.00636 -0.01010 -0.00101 0.38317 40 A24 -0.00764 -0.00125 -0.00225 0.39295 41 A25 0.10683 0.09954 0.00605 0.43917 42 A26 0.01047 0.02731 0.01762 0.55200 43 A27 0.04927 -0.00130 0.000001000.00000 44 A28 -0.03219 -0.04587 0.000001000.00000 45 A29 -0.05632 -0.03585 0.000001000.00000 46 A30 -0.02755 -0.00585 0.000001000.00000 47 D1 0.05626 0.04762 0.000001000.00000 48 D2 0.05313 0.05062 0.000001000.00000 49 D3 0.16309 0.09484 0.000001000.00000 50 D4 0.15996 0.09784 0.000001000.00000 51 D5 -0.00747 -0.02759 0.000001000.00000 52 D6 -0.01061 -0.02459 0.000001000.00000 53 D7 0.00148 0.00459 0.000001000.00000 54 D8 -0.00132 0.01203 0.000001000.00000 55 D9 0.01291 0.01021 0.000001000.00000 56 D10 -0.01111 -0.00430 0.000001000.00000 57 D11 -0.01391 0.00314 0.000001000.00000 58 D12 0.00033 0.00132 0.000001000.00000 59 D13 0.00317 -0.00353 0.000001000.00000 60 D14 0.00037 0.00391 0.000001000.00000 61 D15 0.01461 0.00209 0.000001000.00000 62 D16 0.05393 0.05782 0.000001000.00000 63 D17 0.16375 0.10778 0.000001000.00000 64 D18 -0.00994 -0.00033 0.000001000.00000 65 D19 0.05169 0.05966 0.000001000.00000 66 D20 0.16151 0.10962 0.000001000.00000 67 D21 -0.01218 0.00151 0.000001000.00000 68 D22 -0.00151 0.00422 0.000001000.00000 69 D23 -0.00312 0.01886 0.000001000.00000 70 D24 0.01121 0.00971 0.000001000.00000 71 D25 -0.01149 -0.00118 0.000001000.00000 72 D26 -0.01310 0.01346 0.000001000.00000 73 D27 0.00123 0.00431 0.000001000.00000 74 D28 0.00194 -0.00089 0.000001000.00000 75 D29 0.00033 0.01375 0.000001000.00000 76 D30 0.01466 0.00460 0.000001000.00000 77 D31 -0.05532 -0.06620 0.000001000.00000 78 D32 -0.05295 -0.05974 0.000001000.00000 79 D33 0.01187 -0.00467 0.000001000.00000 80 D34 0.01424 0.00180 0.000001000.00000 81 D35 -0.16299 -0.12842 0.000001000.00000 82 D36 -0.16062 -0.12195 0.000001000.00000 83 D37 -0.05426 -0.03955 0.000001000.00000 84 D38 0.01019 0.03450 0.000001000.00000 85 D39 -0.16141 -0.08907 0.000001000.00000 86 D40 -0.05192 -0.04899 0.000001000.00000 87 D41 0.01253 0.02506 0.000001000.00000 88 D42 -0.15907 -0.09851 0.000001000.00000 RFO step: Lambda0=6.935756916D-05 Lambda=-2.80690282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04489020 RMS(Int)= 0.00135479 Iteration 2 RMS(Cart)= 0.00137945 RMS(Int)= 0.00057135 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00057135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66388 -0.00189 0.00000 -0.00035 -0.00019 2.66369 R2 3.71668 0.00934 0.00000 0.02660 0.02663 3.74331 R3 2.05853 -0.00014 0.00000 0.00143 0.00143 2.05995 R4 2.06038 0.00014 0.00000 -0.00101 -0.00101 2.05938 R5 2.65599 0.00040 0.00000 0.02156 0.02208 2.67807 R6 2.07412 -0.00336 0.00000 -0.00092 -0.00092 2.07321 R7 3.68559 0.01333 0.00000 0.00834 0.00829 3.69388 R8 2.05814 -0.00025 0.00000 0.00093 0.00093 2.05907 R9 2.06060 -0.00010 0.00000 -0.00033 -0.00033 2.06027 R10 2.67172 -0.00529 0.00000 -0.00414 -0.00469 2.66703 R11 2.05800 -0.00027 0.00000 -0.00022 -0.00022 2.05778 R12 2.05841 0.00003 0.00000 0.00137 0.00137 2.05978 R13 2.66364 -0.00190 0.00000 -0.00691 -0.00703 2.65661 R14 2.07544 -0.00464 0.00000 -0.00763 -0.00763 2.06781 R15 2.05949 -0.00014 0.00000 0.00011 0.00011 2.05960 R16 2.05862 0.00009 0.00000 0.00064 0.00064 2.05926 A1 1.85515 0.00135 0.00000 0.03985 0.04042 1.89557 A2 2.07157 -0.00201 0.00000 -0.00849 -0.00868 2.06289 A3 2.02415 0.00174 0.00000 0.01054 0.01065 2.03480 A4 1.79311 0.00206 0.00000 0.00692 0.00625 1.79937 A5 1.70750 -0.00422 0.00000 -0.05167 -0.05162 1.65588 A6 1.95176 0.00076 0.00000 -0.00175 -0.00182 1.94994 A7 2.07402 -0.00151 0.00000 -0.05408 -0.05395 2.02007 A8 2.02197 0.00085 0.00000 0.03963 0.03974 2.06171 A9 2.01807 0.00077 0.00000 0.02623 0.02652 2.04459 A10 1.84582 0.00217 0.00000 0.05037 0.05111 1.89693 A11 2.09332 -0.00274 0.00000 -0.02654 -0.02877 2.06456 A12 2.03208 0.00033 0.00000 -0.02143 -0.02190 2.01017 A13 1.75983 0.00293 0.00000 0.03805 0.03797 1.79780 A14 1.70611 -0.00308 0.00000 -0.01948 -0.01896 1.68715 A15 1.95151 0.00101 0.00000 0.00077 0.00026 1.95177 A16 1.87653 -0.00060 0.00000 -0.00793 -0.00840 1.86813 A17 1.64946 0.00021 0.00000 0.07459 0.07503 1.72449 A18 1.76037 0.00406 0.00000 0.02198 0.02186 1.78223 A19 2.07502 -0.00198 0.00000 -0.02618 -0.02692 2.04810 A20 2.05908 -0.00079 0.00000 -0.03031 -0.03078 2.02830 A21 1.95803 0.00058 0.00000 0.00406 0.00145 1.95947 A22 2.06379 0.00178 0.00000 -0.00290 -0.00264 2.06115 A23 2.02985 -0.00066 0.00000 0.01527 0.01481 2.04465 A24 2.03043 -0.00070 0.00000 0.00036 0.00026 2.03069 A25 1.85518 0.00166 0.00000 -0.00156 -0.00148 1.85369 A26 1.68956 -0.00229 0.00000 0.02444 0.02395 1.71351 A27 1.79308 0.00057 0.00000 -0.02879 -0.02853 1.76455 A28 2.04399 -0.00060 0.00000 0.00612 0.00638 2.05037 A29 2.05880 -0.00001 0.00000 -0.00250 -0.00318 2.05563 A30 1.95742 0.00053 0.00000 0.00134 0.00159 1.95902 D1 1.04610 -0.00306 0.00000 -0.06330 -0.06273 0.98337 D2 -1.47798 -0.00354 0.00000 -0.09264 -0.09236 -1.57034 D3 3.05236 -0.00059 0.00000 -0.02988 -0.02945 3.02291 D4 0.52828 -0.00108 0.00000 -0.05922 -0.05908 0.46920 D5 -0.82973 0.00041 0.00000 -0.02997 -0.02981 -0.85955 D6 2.92937 -0.00008 0.00000 -0.05931 -0.05944 2.86993 D7 0.03304 -0.00139 0.00000 0.01592 0.01691 0.04995 D8 -2.07648 -0.00032 0.00000 -0.00032 0.00033 -2.07615 D9 2.20655 -0.00032 0.00000 -0.00238 -0.00146 2.20508 D10 -2.15510 -0.00080 0.00000 0.00277 0.00298 -2.15212 D11 2.01856 0.00028 0.00000 -0.01347 -0.01359 2.00496 D12 0.01840 0.00027 0.00000 -0.01553 -0.01538 0.00301 D13 2.12838 -0.00081 0.00000 0.01895 0.01904 2.14741 D14 0.01885 0.00026 0.00000 0.00271 0.00246 0.02131 D15 -1.98131 0.00026 0.00000 0.00065 0.00067 -1.98064 D16 -1.07888 0.00264 0.00000 0.03221 0.03170 -1.04718 D17 -3.04794 -0.00121 0.00000 -0.03930 -0.03886 -3.08681 D18 0.79323 0.00041 0.00000 0.02975 0.02919 0.82242 D19 1.44654 0.00315 0.00000 0.06616 0.06593 1.51246 D20 -0.52252 -0.00070 0.00000 -0.00536 -0.00464 -0.52716 D21 -2.96453 0.00092 0.00000 0.06370 0.06341 -2.90112 D22 0.03907 0.00103 0.00000 0.03403 0.03299 0.07206 D23 2.17209 -0.00122 0.00000 0.03475 0.03369 2.20578 D24 -2.12787 0.00012 0.00000 0.06087 0.06075 -2.06712 D25 2.23099 0.00030 0.00000 0.04454 0.04492 2.27590 D26 -1.91917 -0.00194 0.00000 0.04526 0.04562 -1.87355 D27 0.06405 -0.00060 0.00000 0.07138 0.07268 0.13673 D28 -2.06129 0.00121 0.00000 0.04900 0.04859 -2.01271 D29 0.07173 -0.00103 0.00000 0.04972 0.04929 0.12102 D30 2.05495 0.00031 0.00000 0.07584 0.07635 2.13130 D31 1.02382 -0.00277 0.00000 -0.01624 -0.01614 1.00768 D32 -1.52124 -0.00323 0.00000 -0.03784 -0.03772 -1.55896 D33 -0.81858 -0.00168 0.00000 -0.09084 -0.09011 -0.90869 D34 2.91955 -0.00214 0.00000 -0.11244 -0.11169 2.80786 D35 2.99678 0.00149 0.00000 -0.01128 -0.01167 2.98510 D36 0.45172 0.00103 0.00000 -0.03288 -0.03326 0.41847 D37 -1.05054 0.00161 0.00000 -0.01188 -0.01118 -1.06172 D38 0.81274 -0.00041 0.00000 0.01963 0.02009 0.83283 D39 -3.04950 -0.00030 0.00000 0.02706 0.02744 -3.02206 D40 1.49432 0.00208 0.00000 0.01474 0.01514 1.50946 D41 -2.92559 0.00007 0.00000 0.04625 0.04641 -2.87918 D42 -0.50464 0.00017 0.00000 0.05368 0.05376 -0.45088 Item Value Threshold Converged? Maximum Force 0.013334 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.196823 0.001800 NO RMS Displacement 0.044796 0.001200 NO Predicted change in Energy=-1.537242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784032 -2.256404 1.363239 2 6 0 -0.563235 -0.934016 1.798450 3 6 0 -0.594301 0.059642 0.788467 4 6 0 0.796848 -0.339232 -0.525502 5 6 0 1.382974 -1.566218 -0.147583 6 6 0 0.548481 -2.692071 -0.036217 7 1 0 -0.657663 -3.063878 2.084552 8 1 0 0.125434 -0.773772 2.637303 9 1 0 2.233958 -1.522608 0.538919 10 1 0 -0.144379 -2.887393 -0.854544 11 1 0 0.982022 -3.607917 0.364705 12 1 0 -1.649373 -2.420578 0.721491 13 1 0 -0.377272 1.089525 1.070415 14 1 0 -1.438778 -0.003298 0.101777 15 1 0 0.183034 -0.334080 -1.424931 16 1 0 1.435875 0.541081 -0.456469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409564 0.000000 3 C 2.393832 1.417176 0.000000 4 C 3.121229 2.757598 1.954715 0.000000 5 C 2.730358 2.823908 2.725661 1.411333 0.000000 6 C 1.980876 2.773567 3.091598 2.415976 1.405818 7 H 1.090081 2.151066 3.382341 4.043721 3.374850 8 H 2.156053 1.097094 2.151927 3.262354 3.156734 9 H 3.213444 3.123644 3.250360 2.144448 1.094240 10 H 2.392878 3.321070 3.403958 2.736294 2.139651 11 H 2.437746 3.404878 4.014394 3.392796 2.142834 12 H 1.089775 2.132933 2.696137 3.445431 3.268081 13 H 3.383259 2.158549 1.089612 2.442714 3.411005 14 H 2.663919 2.124032 1.090250 2.346135 3.235302 15 H 3.521993 3.362592 2.378738 1.088929 2.142344 16 H 4.008147 3.355147 2.429663 1.089987 2.130474 6 7 8 9 10 6 C 0.000000 7 H 2.467931 0.000000 8 H 3.317611 2.482612 0.000000 9 H 2.130553 3.622978 3.067547 0.000000 10 H 1.089893 2.988795 4.090622 3.075852 0.000000 11 H 1.089711 2.437708 3.732402 2.438485 1.809559 12 H 2.340596 1.804233 3.087434 3.989980 2.228634 13 H 4.047483 4.284606 2.485905 3.731521 4.424430 14 H 3.346302 3.729435 3.077219 3.998547 3.302729 15 H 2.760834 4.524935 4.086366 3.078246 2.636655 16 H 3.378957 4.882153 3.607979 2.426220 3.796064 11 12 13 14 15 11 H 0.000000 12 H 2.908834 0.000000 13 H 4.940817 3.749775 0.000000 14 H 4.350021 2.504324 1.805358 0.000000 15 H 3.815651 3.509746 2.927002 2.251783 0.000000 16 H 4.253763 4.435963 2.433036 2.978525 1.809264 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 1.062253 1.136922 -0.159075 2 6 0 1.422918 -0.098130 0.416632 3 6 0 0.888759 -1.250009 -0.212842 4 6 0 -1.062390 -1.149537 -0.150937 5 6 0 -1.394260 0.096630 0.422466 6 6 0 -0.914255 1.261363 -0.201488 7 1 0 1.356279 2.051071 0.356828 8 1 0 1.561870 -0.140955 1.504049 9 1 0 -1.493262 0.134646 1.511555 10 1 0 -1.041343 1.342457 -1.280904 11 1 0 -1.075542 2.212396 0.305458 12 1 0 1.183837 1.225947 -1.238381 13 1 0 1.098296 -2.223843 0.228743 14 1 0 0.980096 -1.269338 -1.299087 15 1 0 -1.269939 -1.283353 -1.211495 16 1 0 -1.318442 -2.032459 0.434689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5269169 3.9702705 2.4722414 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 230.0789180256 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= 3.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949213 0.002184 -0.009742 0.314475 Ang= 36.68 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) = -234.537253365 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.007595863 0.000006438 0.012208489 2 6 0.004894279 -0.001136306 -0.011610337 3 6 -0.005865881 0.003337191 0.007564878 4 6 0.011081698 0.003541561 0.000135512 5 6 -0.007092091 -0.002582501 0.001207345 6 6 0.012107533 -0.005249152 -0.003485701 7 1 0.000194920 0.000257151 0.000267764 8 1 -0.004200258 -0.001099221 -0.001640934 9 1 -0.001061596 0.000504420 -0.001909086 10 1 -0.002372524 0.001859629 0.002009304 11 1 0.000636392 -0.000445292 -0.001659306 12 1 0.001174484 0.000593316 -0.001277882 13 1 0.000427910 0.000090316 0.000304264 14 1 0.001005153 0.000076023 -0.001225122 15 1 -0.003408756 -0.000162100 0.001910586 16 1 0.000074599 0.000408528 -0.002799773 ------------------------------------------------------------------- Cartesian Forces: Max 0.012208489 RMS 0.004383555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008710398 RMS 0.002139346 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08730 0.00238 0.00718 0.01140 0.01435 Eigenvalues --- 0.01737 0.01817 0.01893 0.02078 0.02247 Eigenvalues --- 0.02410 0.02456 0.03879 0.04668 0.04780 Eigenvalues --- 0.05038 0.05169 0.05490 0.05568 0.05815 Eigenvalues --- 0.06267 0.06610 0.07723 0.09494 0.10869 Eigenvalues --- 0.12433 0.15486 0.31063 0.32761 0.35063 Eigenvalues --- 0.37177 0.37231 0.37463 0.37538 0.37744 Eigenvalues --- 0.37898 0.38031 0.38126 0.38293 0.39405 Eigenvalues --- 0.44014 0.552731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62997 -0.57826 -0.16036 -0.14809 0.14460 R1 D35 A10 D4 D17 1 0.13453 -0.12121 -0.11561 0.11292 0.11142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06474 0.13453 -0.00247 -0.08730 2 R2 -0.58509 -0.57826 0.00114 0.00238 3 R3 0.00428 -0.00290 0.00002 0.00718 4 R4 0.00357 -0.00178 0.00037 0.01140 5 R5 -0.06384 -0.14809 0.00073 0.01435 6 R6 0.00019 0.00298 0.00061 0.01737 7 R7 0.57692 0.62997 -0.00028 0.01817 8 R8 -0.00408 0.00004 -0.00063 0.01893 9 R9 -0.00337 0.00220 0.00030 0.02078 10 R10 -0.06402 -0.16036 -0.00069 0.02247 11 R11 -0.00338 0.00181 0.00047 0.02410 12 R12 -0.00407 0.00030 0.00148 0.02456 13 R13 0.06309 0.14460 -0.00151 0.03879 14 R14 0.00017 -0.00004 -0.00125 0.04668 15 R15 0.00357 -0.00246 0.00001 0.04780 16 R16 0.00428 -0.00302 -0.00210 0.05038 17 A1 0.10917 0.10332 0.00052 0.05169 18 A2 -0.05846 -0.03520 0.00033 0.05490 19 A3 -0.03380 -0.04960 -0.00077 0.05568 20 A4 0.04637 -0.01273 -0.00146 0.05815 21 A5 0.01148 0.03553 -0.00237 0.06267 22 A6 -0.02771 -0.00540 -0.00178 0.06610 23 A7 -0.00456 0.00457 -0.00079 0.07723 24 A8 -0.00573 0.00187 0.00012 0.09494 25 A9 0.00850 -0.01224 0.00074 0.10869 26 A10 -0.10474 -0.11561 -0.00114 0.12433 27 A11 0.06084 0.04107 0.00829 0.15486 28 A12 0.03368 0.04485 0.00005 0.31063 29 A13 -0.04783 0.00362 0.00584 0.32761 30 A14 -0.01421 -0.00711 -0.00106 0.35063 31 A15 0.02942 0.00352 0.00051 0.37177 32 A16 -0.10432 -0.08660 -0.00011 0.37231 33 A17 -0.01295 -0.03216 -0.00020 0.37463 34 A18 -0.05023 -0.02183 0.00037 0.37538 35 A19 0.03856 0.05276 -0.00097 0.37744 36 A20 0.05316 0.04484 -0.00097 0.37898 37 A21 0.02990 0.00334 -0.00019 0.38031 38 A22 0.00278 0.00374 -0.00068 0.38126 39 A23 0.00615 -0.00949 0.00027 0.38293 40 A24 -0.01032 -0.00134 0.00398 0.39405 41 A25 0.10855 0.09986 0.00748 0.44014 42 A26 0.00961 0.02541 0.01377 0.55273 43 A27 0.04907 0.00136 0.000001000.00000 44 A28 -0.03399 -0.04999 0.000001000.00000 45 A29 -0.05357 -0.03171 0.000001000.00000 46 A30 -0.02784 -0.00581 0.000001000.00000 47 D1 0.05181 0.05883 0.000001000.00000 48 D2 0.05192 0.07270 0.000001000.00000 49 D3 0.15870 0.09905 0.000001000.00000 50 D4 0.15882 0.11292 0.000001000.00000 51 D5 -0.01264 -0.02365 0.000001000.00000 52 D6 -0.01253 -0.00978 0.000001000.00000 53 D7 0.00441 0.00081 0.000001000.00000 54 D8 -0.00033 0.00986 0.000001000.00000 55 D9 0.01398 0.00845 0.000001000.00000 56 D10 -0.01201 -0.00529 0.000001000.00000 57 D11 -0.01675 0.00376 0.000001000.00000 58 D12 -0.00244 0.00235 0.000001000.00000 59 D13 0.00457 -0.00752 0.000001000.00000 60 D14 -0.00017 0.00154 0.000001000.00000 61 D15 0.01414 0.00013 0.000001000.00000 62 D16 0.05828 0.05337 0.000001000.00000 63 D17 0.16239 0.11142 0.000001000.00000 64 D18 -0.00457 -0.00179 0.000001000.00000 65 D19 0.05329 0.04446 0.000001000.00000 66 D20 0.15740 0.10251 0.000001000.00000 67 D21 -0.00956 -0.01070 0.000001000.00000 68 D22 -0.00059 -0.00356 0.000001000.00000 69 D23 -0.00297 0.00769 0.000001000.00000 70 D24 0.01100 -0.00469 0.000001000.00000 71 D25 -0.01277 -0.01464 0.000001000.00000 72 D26 -0.01515 -0.00339 0.000001000.00000 73 D27 -0.00118 -0.01577 0.000001000.00000 74 D28 0.00272 -0.01227 0.000001000.00000 75 D29 0.00034 -0.00102 0.000001000.00000 76 D30 0.01431 -0.01340 0.000001000.00000 77 D31 -0.06199 -0.06074 0.000001000.00000 78 D32 -0.05615 -0.04771 0.000001000.00000 79 D33 0.00314 0.00918 0.000001000.00000 80 D34 0.00898 0.02221 0.000001000.00000 81 D35 -0.16500 -0.12121 0.000001000.00000 82 D36 -0.15916 -0.10819 0.000001000.00000 83 D37 -0.05172 -0.04048 0.000001000.00000 84 D38 0.01384 0.03112 0.000001000.00000 85 D39 -0.15933 -0.09414 0.000001000.00000 86 D40 -0.05220 -0.05608 0.000001000.00000 87 D41 0.01336 0.01553 0.000001000.00000 88 D42 -0.15980 -0.10973 0.000001000.00000 RFO step: Lambda0=6.983671809D-05 Lambda=-1.94370105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03578670 RMS(Int)= 0.00081010 Iteration 2 RMS(Cart)= 0.00094583 RMS(Int)= 0.00030769 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00030769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66369 -0.00143 0.00000 -0.00051 -0.00032 2.66337 R2 3.74331 0.00707 0.00000 -0.00814 -0.00800 3.73531 R3 2.05995 0.00001 0.00000 -0.00094 -0.00094 2.05901 R4 2.05938 -0.00027 0.00000 -0.00083 -0.00083 2.05855 R5 2.67807 -0.00197 0.00000 -0.01809 -0.01801 2.66006 R6 2.07321 -0.00405 0.00000 -0.00723 -0.00723 2.06597 R7 3.69388 0.00346 0.00000 0.02659 0.02646 3.72033 R8 2.05907 0.00025 0.00000 -0.00137 -0.00137 2.05770 R9 2.06027 -0.00001 0.00000 0.00074 0.00074 2.06101 R10 2.66703 0.00207 0.00000 0.00127 0.00111 2.66814 R11 2.05778 0.00034 0.00000 0.00047 0.00047 2.05824 R12 2.05978 0.00020 0.00000 0.00085 0.00085 2.06062 R13 2.65661 -0.00087 0.00000 0.00248 0.00237 2.65898 R14 2.06781 -0.00200 0.00000 0.00720 0.00720 2.07501 R15 2.05960 -0.00033 0.00000 -0.00050 -0.00050 2.05910 R16 2.05926 0.00002 0.00000 -0.00066 -0.00066 2.05859 A1 1.89557 -0.00280 0.00000 -0.02005 -0.01980 1.87577 A2 2.06289 0.00079 0.00000 0.00895 0.00863 2.07152 A3 2.03480 0.00015 0.00000 0.01549 0.01504 2.04985 A4 1.79937 0.00185 0.00000 -0.01107 -0.01116 1.78820 A5 1.65588 -0.00070 0.00000 -0.01117 -0.01105 1.64484 A6 1.94994 0.00028 0.00000 0.00562 0.00533 1.95527 A7 2.02007 0.00871 0.00000 0.04249 0.04186 2.06193 A8 2.06171 -0.00441 0.00000 -0.01112 -0.01135 2.05036 A9 2.04459 -0.00273 0.00000 -0.00808 -0.00823 2.03636 A10 1.89693 -0.00227 0.00000 -0.03340 -0.03335 1.86358 A11 2.06456 0.00074 0.00000 0.03724 0.03606 2.10062 A12 2.01017 0.00068 0.00000 0.00810 0.00749 2.01766 A13 1.79780 0.00128 0.00000 -0.04009 -0.03955 1.75824 A14 1.68715 -0.00085 0.00000 0.00681 0.00711 1.69425 A15 1.95177 -0.00008 0.00000 0.00329 0.00264 1.95440 A16 1.86813 -0.00082 0.00000 -0.00692 -0.00741 1.86071 A17 1.72449 -0.00364 0.00000 -0.02976 -0.02952 1.69497 A18 1.78223 0.00286 0.00000 0.03382 0.03423 1.81646 A19 2.04810 0.00111 0.00000 0.02126 0.02130 2.06940 A20 2.02830 0.00026 0.00000 -0.01697 -0.01701 2.01129 A21 1.95947 -0.00025 0.00000 -0.00170 -0.00146 1.95801 A22 2.06115 0.00688 0.00000 0.03684 0.03649 2.09764 A23 2.04465 -0.00381 0.00000 -0.00914 -0.00966 2.03499 A24 2.03069 -0.00221 0.00000 -0.00229 -0.00279 2.02791 A25 1.85369 -0.00145 0.00000 -0.00792 -0.00823 1.84546 A26 1.71351 -0.00325 0.00000 -0.02594 -0.02590 1.68761 A27 1.76455 0.00325 0.00000 0.02886 0.02904 1.79359 A28 2.05037 0.00091 0.00000 0.00330 0.00319 2.05356 A29 2.05563 -0.00010 0.00000 -0.00190 -0.00200 2.05363 A30 1.95902 0.00019 0.00000 0.00210 0.00230 1.96132 D1 0.98337 -0.00046 0.00000 0.00828 0.00833 0.99170 D2 -1.57034 -0.00227 0.00000 -0.02852 -0.02853 -1.59886 D3 3.02291 0.00031 0.00000 -0.01585 -0.01587 3.00704 D4 0.46920 -0.00150 0.00000 -0.05264 -0.05272 0.41648 D5 -0.85955 0.00205 0.00000 0.02664 0.02685 -0.83270 D6 2.86993 0.00024 0.00000 -0.01016 -0.01001 2.85992 D7 0.04995 0.00013 0.00000 0.03248 0.03279 0.08274 D8 -2.07615 0.00104 0.00000 0.04281 0.04279 -2.03337 D9 2.20508 0.00095 0.00000 0.04075 0.04095 2.24604 D10 -2.15212 -0.00039 0.00000 0.03910 0.03923 -2.11288 D11 2.00496 0.00052 0.00000 0.04943 0.04924 2.05420 D12 0.00301 0.00043 0.00000 0.04738 0.04740 0.05041 D13 2.14741 -0.00084 0.00000 0.03864 0.03888 2.18630 D14 0.02131 0.00007 0.00000 0.04897 0.04889 0.07019 D15 -1.98064 -0.00002 0.00000 0.04692 0.04705 -1.93359 D16 -1.04718 0.00044 0.00000 -0.04504 -0.04545 -1.09263 D17 -3.08681 0.00004 0.00000 0.00905 0.00956 -3.07725 D18 0.82242 -0.00160 0.00000 -0.05266 -0.05308 0.76934 D19 1.51246 0.00159 0.00000 -0.00990 -0.01015 1.50231 D20 -0.52716 0.00119 0.00000 0.04419 0.04486 -0.48231 D21 -2.90112 -0.00044 0.00000 -0.01752 -0.01778 -2.91890 D22 0.07206 -0.00002 0.00000 0.05346 0.05274 0.12480 D23 2.20578 -0.00077 0.00000 0.06080 0.06041 2.26619 D24 -2.06712 -0.00138 0.00000 0.05897 0.05836 -2.00876 D25 2.27590 0.00039 0.00000 0.05606 0.05624 2.33215 D26 -1.87355 -0.00035 0.00000 0.06339 0.06391 -1.80964 D27 0.13673 -0.00096 0.00000 0.06157 0.06186 0.19859 D28 -2.01271 0.00035 0.00000 0.05229 0.05207 -1.96064 D29 0.12102 -0.00040 0.00000 0.05962 0.05974 0.18076 D30 2.13130 -0.00101 0.00000 0.05780 0.05769 2.18899 D31 1.00768 -0.00226 0.00000 -0.03538 -0.03572 0.97196 D32 -1.55896 -0.00302 0.00000 -0.07946 -0.07961 -1.63856 D33 -0.90869 0.00221 0.00000 -0.00489 -0.00492 -0.91361 D34 2.80786 0.00144 0.00000 -0.04897 -0.04880 2.75905 D35 2.98510 0.00088 0.00000 -0.00730 -0.00758 2.97752 D36 0.41847 0.00012 0.00000 -0.05138 -0.05147 0.36700 D37 -1.06172 0.00275 0.00000 -0.00725 -0.00722 -1.06894 D38 0.83283 -0.00173 0.00000 -0.04257 -0.04260 0.79023 D39 -3.02206 -0.00026 0.00000 -0.03682 -0.03675 -3.05881 D40 1.50946 0.00295 0.00000 0.03412 0.03418 1.54364 D41 -2.87918 -0.00152 0.00000 -0.00121 -0.00120 -2.88037 D42 -0.45088 -0.00005 0.00000 0.00455 0.00465 -0.44623 Item Value Threshold Converged? Maximum Force 0.008710 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.133515 0.001800 NO RMS Displacement 0.035882 0.001200 NO Predicted change in Energy=-1.025541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782219 -2.269547 1.380152 2 6 0 -0.562465 -0.932916 1.769413 3 6 0 -0.623973 0.065612 0.779150 4 6 0 0.815574 -0.320349 -0.507155 5 6 0 1.362112 -1.568948 -0.138622 6 6 0 0.532605 -2.700446 -0.031470 7 1 0 -0.612354 -3.061319 2.109148 8 1 0 0.123099 -0.756361 2.602516 9 1 0 2.238430 -1.546096 0.522632 10 1 0 -0.189518 -2.875554 -0.828442 11 1 0 0.981586 -3.624172 0.331645 12 1 0 -1.646941 -2.473238 0.749740 13 1 0 -0.401175 1.101985 1.028090 14 1 0 -1.455708 -0.016142 0.078417 15 1 0 0.208740 -0.263427 -1.409827 16 1 0 1.491800 0.529699 -0.411316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409397 0.000000 3 C 2.416446 1.407644 0.000000 4 C 3.148689 2.730749 1.968716 0.000000 5 C 2.719498 2.783725 2.731048 1.411920 0.000000 6 C 1.976642 2.750730 3.105777 2.443606 1.407072 7 H 1.089583 2.155924 3.398047 4.049313 3.343375 8 H 2.145579 1.093266 2.135046 3.215538 3.115973 9 H 3.222273 3.126574 3.294959 2.141830 1.098049 10 H 2.365676 3.265238 3.379875 2.764509 2.142575 11 H 2.458736 3.419667 4.048775 3.412680 2.142404 12 H 1.089336 2.142059 2.737351 3.504097 3.265169 13 H 3.411213 2.171727 1.088890 2.420845 3.406506 14 H 2.688110 2.120808 1.090639 2.365198 3.224658 15 H 3.576381 3.339242 2.365015 1.089176 2.156528 16 H 4.026947 3.333890 2.471655 1.090435 2.120259 6 7 8 9 10 6 C 0.000000 7 H 2.454263 0.000000 8 H 3.299249 2.469237 0.000000 9 H 2.132931 3.597208 3.069891 0.000000 10 H 1.089627 2.973673 4.044772 3.080226 0.000000 11 H 1.089360 2.452950 3.757418 2.436089 1.810446 12 H 2.326442 1.806710 3.084395 4.000910 2.185543 13 H 4.056242 4.306551 2.491412 3.772975 4.394580 14 H 3.342297 3.756090 3.067839 4.023027 3.256051 15 H 2.818478 4.570075 4.043417 3.082090 2.705518 16 H 3.390896 4.865759 3.551124 2.395546 3.820546 11 12 13 14 15 11 H 0.000000 12 H 2.899759 0.000000 13 H 4.973291 3.796266 0.000000 14 H 4.361468 2.554323 1.806690 0.000000 15 H 3.863240 3.604241 2.860033 2.246421 0.000000 16 H 4.250524 4.496374 2.445967 3.037365 1.808954 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 1.183412 1.033832 -0.132245 2 6 0 1.374159 -0.249867 0.417422 3 6 0 0.765403 -1.344370 -0.225182 4 6 0 -1.178702 -1.048153 -0.132695 5 6 0 -1.364881 0.246565 0.398870 6 6 0 -0.764412 1.358497 -0.219916 7 1 0 1.541163 1.899568 0.424268 8 1 0 1.493440 -0.321649 1.501788 9 1 0 -1.509476 0.315888 1.485148 10 1 0 -0.832288 1.431414 -1.304979 11 1 0 -0.869254 2.326747 0.268147 12 1 0 1.332480 1.147794 -1.205299 13 1 0 0.838950 -2.343500 0.201445 14 1 0 0.847632 -1.357793 -1.312634 15 1 0 -1.390680 -1.213277 -1.188206 16 1 0 -1.541839 -1.864209 0.492792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4671309 4.0199205 2.4665740 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 230.0311844894 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= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998601 0.000438 0.004877 0.052660 Ang= 6.06 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) = -234.538042509 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0100 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 -0.005048103 0.001706469 0.007777767 2 6 -0.000803458 -0.000713858 -0.001484714 3 6 -0.005454671 0.001890801 0.002118402 4 6 0.011677009 -0.002264532 -0.001499683 5 6 -0.000824985 -0.002573446 -0.002395357 6 6 0.010520677 -0.000293741 -0.005721378 7 1 -0.000771303 0.001443958 0.001372611 8 1 -0.001743745 -0.000981249 -0.000011420 9 1 -0.003611911 0.000269577 -0.002406033 10 1 -0.000755346 0.001309969 0.000811705 11 1 -0.000024243 -0.000182384 -0.000419208 12 1 0.000206923 0.001203700 -0.000195012 13 1 -0.000723991 -0.000706889 0.003337096 14 1 0.001425989 0.000013902 -0.001331850 15 1 -0.002736560 -0.001220706 0.001847096 16 1 -0.001332283 0.001098428 -0.001800021 ------------------------------------------------------------------- Cartesian Forces: Max 0.011677009 RMS 0.003218049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010400355 RMS 0.001854605 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08744 -0.00582 0.00714 0.01312 0.01483 Eigenvalues --- 0.01747 0.01828 0.01928 0.02089 0.02249 Eigenvalues --- 0.02421 0.03304 0.03881 0.04686 0.04815 Eigenvalues --- 0.05084 0.05190 0.05505 0.05595 0.05832 Eigenvalues --- 0.06284 0.06627 0.07737 0.09808 0.11042 Eigenvalues --- 0.12464 0.15894 0.31165 0.32750 0.35077 Eigenvalues --- 0.37202 0.37236 0.37465 0.37538 0.37745 Eigenvalues --- 0.37897 0.38031 0.38127 0.38311 0.39389 Eigenvalues --- 0.43973 0.552181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.62313 -0.58081 -0.16096 0.14585 -0.14537 R1 D4 D35 D17 D42 1 0.13411 0.12749 -0.11529 0.11518 -0.11367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06399 0.13411 -0.00196 -0.08744 2 R2 -0.58261 -0.58081 0.00308 -0.00582 3 R3 0.00419 -0.00280 -0.00003 0.00714 4 R4 0.00349 -0.00144 0.00042 0.01312 5 R5 -0.06226 -0.14537 0.00050 0.01483 6 R6 0.00003 0.00356 0.00010 0.01747 7 R7 0.58096 0.62313 -0.00032 0.01828 8 R8 -0.00416 0.00023 0.00022 0.01928 9 R9 -0.00345 0.00218 -0.00011 0.02089 10 R10 -0.06530 -0.16096 -0.00036 0.02249 11 R11 -0.00345 0.00187 -0.00023 0.02421 12 R12 -0.00416 0.00014 -0.00245 0.03304 13 R13 0.06378 0.14585 -0.00130 0.03881 14 R14 0.00004 -0.00027 -0.00131 0.04686 15 R15 0.00349 -0.00237 -0.00060 0.04815 16 R16 0.00420 -0.00295 -0.00181 0.05084 17 A1 0.10613 0.10184 -0.00062 0.05190 18 A2 -0.05341 -0.03191 0.00005 0.05505 19 A3 -0.03271 -0.05079 -0.00104 0.05595 20 A4 0.04665 -0.01175 -0.00015 0.05832 21 A5 0.01192 0.03955 -0.00123 0.06284 22 A6 -0.02537 -0.00477 0.00020 0.06627 23 A7 -0.00571 0.00141 0.00027 0.07737 24 A8 -0.00509 0.00090 0.00052 0.09808 25 A9 0.01038 -0.01233 0.00241 0.11042 26 A10 -0.10622 -0.11243 0.00181 0.12464 27 A11 0.05505 0.03219 -0.00555 0.15894 28 A12 0.03139 0.04278 -0.00049 0.31165 29 A13 -0.04697 0.00873 0.00386 0.32750 30 A14 -0.01166 -0.00505 0.00156 0.35077 31 A15 0.02632 0.00038 -0.00032 0.37202 32 A16 -0.10694 -0.08766 -0.00013 0.37236 33 A17 -0.00926 -0.02713 0.00034 0.37465 34 A18 -0.05214 -0.02885 -0.00011 0.37538 35 A19 0.03665 0.04819 0.00021 0.37745 36 A20 0.05552 0.05119 0.00059 0.37897 37 A21 0.02930 0.00325 -0.00010 0.38031 38 A22 0.00550 0.00182 -0.00016 0.38127 39 A23 0.00437 -0.01148 -0.00054 0.38311 40 A24 -0.00995 -0.00149 -0.00138 0.39389 41 A25 0.10782 0.10302 0.00319 0.43973 42 A26 0.00806 0.02452 0.01420 0.55218 43 A27 0.05103 0.00029 0.000001000.00000 44 A28 -0.03039 -0.04703 0.000001000.00000 45 A29 -0.05671 -0.03466 0.000001000.00000 46 A30 -0.02705 -0.00619 0.000001000.00000 47 D1 0.05504 0.06254 0.000001000.00000 48 D2 0.05254 0.08512 0.000001000.00000 49 D3 0.16304 0.10490 0.000001000.00000 50 D4 0.16054 0.12749 0.000001000.00000 51 D5 -0.01003 -0.02520 0.000001000.00000 52 D6 -0.01253 -0.00261 0.000001000.00000 53 D7 0.00544 -0.00687 0.000001000.00000 54 D8 0.00190 0.00253 0.000001000.00000 55 D9 0.01596 0.00152 0.000001000.00000 56 D10 -0.01108 -0.01423 0.000001000.00000 57 D11 -0.01461 -0.00484 0.000001000.00000 58 D12 -0.00056 -0.00584 0.000001000.00000 59 D13 0.00373 -0.01802 0.000001000.00000 60 D14 0.00019 -0.00862 0.000001000.00000 61 D15 0.01425 -0.00962 0.000001000.00000 62 D16 0.05258 0.05861 0.000001000.00000 63 D17 0.16331 0.11518 0.000001000.00000 64 D18 -0.00975 0.00576 0.000001000.00000 65 D19 0.05028 0.04030 0.000001000.00000 66 D20 0.16100 0.09687 0.000001000.00000 67 D21 -0.01205 -0.01255 0.000001000.00000 68 D22 -0.00340 -0.02014 0.000001000.00000 69 D23 -0.00353 -0.00883 0.000001000.00000 70 D24 0.01119 -0.02183 0.000001000.00000 71 D25 -0.01351 -0.03049 0.000001000.00000 72 D26 -0.01364 -0.01918 0.000001000.00000 73 D27 0.00108 -0.03217 0.000001000.00000 74 D28 0.00048 -0.02949 0.000001000.00000 75 D29 0.00035 -0.01818 0.000001000.00000 76 D30 0.01507 -0.03118 0.000001000.00000 77 D31 -0.05631 -0.05004 0.000001000.00000 78 D32 -0.05311 -0.02724 0.000001000.00000 79 D33 0.00880 0.01865 0.000001000.00000 80 D34 0.01199 0.04145 0.000001000.00000 81 D35 -0.16062 -0.11529 0.000001000.00000 82 D36 -0.15743 -0.09249 0.000001000.00000 83 D37 -0.05116 -0.03442 0.000001000.00000 84 D38 0.01294 0.03917 0.000001000.00000 85 D39 -0.15975 -0.08804 0.000001000.00000 86 D40 -0.05019 -0.06005 0.000001000.00000 87 D41 0.01391 0.01354 0.000001000.00000 88 D42 -0.15879 -0.11367 0.000001000.00000 RFO step: Lambda0=4.401931768D-05 Lambda=-7.32701201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.08876378 RMS(Int)= 0.00409691 Iteration 2 RMS(Cart)= 0.00443181 RMS(Int)= 0.00160604 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00160603 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66337 -0.00312 0.00000 0.00596 0.00539 2.66877 R2 3.73531 0.01040 0.00000 0.12157 0.12151 3.85682 R3 2.05901 -0.00025 0.00000 -0.00053 -0.00053 2.05848 R4 2.05855 -0.00028 0.00000 -0.00368 -0.00368 2.05486 R5 2.66006 -0.00064 0.00000 -0.00751 -0.00671 2.65335 R6 2.06597 -0.00126 0.00000 0.00145 0.00145 2.06742 R7 3.72033 0.00738 0.00000 0.15645 0.15621 3.87654 R8 2.05770 -0.00006 0.00000 -0.00080 -0.00080 2.05690 R9 2.06101 -0.00023 0.00000 -0.00208 -0.00208 2.05893 R10 2.66814 -0.00167 0.00000 -0.02615 -0.02673 2.64142 R11 2.05824 -0.00007 0.00000 -0.00288 -0.00288 2.05536 R12 2.06062 -0.00013 0.00000 -0.00197 -0.00197 2.05866 R13 2.65898 -0.00348 0.00000 -0.01551 -0.01472 2.64426 R14 2.07501 -0.00433 0.00000 -0.01449 -0.01449 2.06052 R15 2.05910 -0.00030 0.00000 -0.00077 -0.00077 2.05833 R16 2.05859 0.00000 0.00000 -0.00209 -0.00209 2.05650 A1 1.87577 0.00018 0.00000 0.01046 0.00800 1.88377 A2 2.07152 -0.00107 0.00000 -0.04969 -0.05054 2.02099 A3 2.04985 -0.00057 0.00000 -0.03889 -0.04015 2.00970 A4 1.78820 0.00233 0.00000 0.08109 0.08259 1.87079 A5 1.64484 -0.00104 0.00000 0.02062 0.02172 1.66656 A6 1.95527 0.00070 0.00000 0.01814 0.01402 1.96929 A7 2.06193 0.00021 0.00000 -0.03461 -0.03664 2.02530 A8 2.05036 -0.00074 0.00000 0.03926 0.03908 2.08944 A9 2.03636 0.00066 0.00000 0.02766 0.02795 2.06431 A10 1.86358 0.00092 0.00000 -0.00652 -0.00898 1.85461 A11 2.10062 -0.00203 0.00000 -0.01164 -0.01175 2.08886 A12 2.01766 0.00068 0.00000 0.01173 0.01161 2.02927 A13 1.75824 0.00232 0.00000 0.02325 0.02502 1.78327 A14 1.69425 -0.00235 0.00000 -0.05979 -0.05971 1.63455 A15 1.95440 0.00073 0.00000 0.02788 0.02791 1.98231 A16 1.86071 0.00090 0.00000 -0.01726 -0.01981 1.84090 A17 1.69497 -0.00312 0.00000 -0.09432 -0.09069 1.60428 A18 1.81646 0.00059 0.00000 -0.05455 -0.05315 1.76331 A19 2.06940 -0.00003 0.00000 0.06902 0.06486 2.13426 A20 2.01129 0.00090 0.00000 0.04378 0.04169 2.05298 A21 1.95801 0.00019 0.00000 0.00235 -0.00567 1.95234 A22 2.09764 0.00058 0.00000 0.01028 0.00826 2.10590 A23 2.03499 -0.00087 0.00000 0.00542 0.00473 2.03972 A24 2.02791 -0.00005 0.00000 0.01188 0.01261 2.04052 A25 1.84546 0.00097 0.00000 -0.01908 -0.01964 1.82582 A26 1.68761 -0.00212 0.00000 0.04714 0.04602 1.73362 A27 1.79359 0.00086 0.00000 -0.02532 -0.02344 1.77015 A28 2.05356 -0.00035 0.00000 -0.03874 -0.03788 2.01567 A29 2.05363 0.00003 0.00000 0.03332 0.03273 2.08636 A30 1.96132 0.00044 0.00000 0.00376 0.00401 1.96533 D1 0.99170 -0.00168 0.00000 -0.04100 -0.04090 0.95081 D2 -1.59886 -0.00212 0.00000 -0.11018 -0.10971 -1.70857 D3 3.00704 0.00082 0.00000 0.04144 0.03974 3.04678 D4 0.41648 0.00038 0.00000 -0.02773 -0.02907 0.38740 D5 -0.83270 -0.00027 0.00000 -0.05468 -0.05335 -0.88605 D6 2.85992 -0.00071 0.00000 -0.12386 -0.12216 2.73776 D7 0.08274 -0.00018 0.00000 0.10043 0.10129 0.18402 D8 -2.03337 0.00074 0.00000 0.12939 0.13046 -1.90290 D9 2.24604 0.00073 0.00000 0.11704 0.11830 2.36433 D10 -2.11288 -0.00031 0.00000 0.10852 0.10881 -2.00407 D11 2.05420 0.00062 0.00000 0.13748 0.13799 2.19219 D12 0.05041 0.00060 0.00000 0.12513 0.12582 0.17624 D13 2.18630 -0.00117 0.00000 0.06959 0.06893 2.25523 D14 0.07019 -0.00025 0.00000 0.09856 0.09810 0.16830 D15 -1.93359 -0.00026 0.00000 0.08621 0.08594 -1.84765 D16 -1.09263 0.00141 0.00000 -0.07147 -0.06988 -1.16251 D17 -3.07725 -0.00112 0.00000 -0.08980 -0.08851 3.11742 D18 0.76934 -0.00055 0.00000 -0.14167 -0.14133 0.62801 D19 1.50231 0.00141 0.00000 0.00100 0.00178 1.50409 D20 -0.48231 -0.00112 0.00000 -0.01734 -0.01685 -0.49916 D21 -2.91890 -0.00054 0.00000 -0.06921 -0.06966 -2.98857 D22 0.12480 0.00055 0.00000 0.13783 0.13828 0.26308 D23 2.26619 -0.00053 0.00000 0.16673 0.16666 2.43285 D24 -2.00876 -0.00122 0.00000 0.12370 0.12563 -1.88313 D25 2.33215 -0.00015 0.00000 0.13354 0.13356 2.46571 D26 -1.80964 -0.00123 0.00000 0.16244 0.16194 -1.64770 D27 0.19859 -0.00193 0.00000 0.11940 0.12091 0.31950 D28 -1.96064 0.00050 0.00000 0.15198 0.15160 -1.80904 D29 0.18076 -0.00058 0.00000 0.18088 0.17998 0.36074 D30 2.18899 -0.00127 0.00000 0.13784 0.13895 2.32794 D31 0.97196 -0.00221 0.00000 -0.04380 -0.04338 0.92858 D32 -1.63856 -0.00151 0.00000 -0.10225 -0.10141 -1.73998 D33 -0.91361 0.00107 0.00000 0.05082 0.05367 -0.85995 D34 2.75905 0.00177 0.00000 -0.00763 -0.00437 2.75468 D35 2.97752 -0.00040 0.00000 -0.09849 -0.10023 2.87729 D36 0.36700 0.00030 0.00000 -0.15693 -0.15827 0.20873 D37 -1.06894 0.00228 0.00000 -0.07156 -0.06937 -1.13831 D38 0.79023 0.00016 0.00000 -0.04370 -0.04268 0.74755 D39 -3.05881 0.00050 0.00000 -0.04457 -0.04330 -3.10211 D40 1.54364 0.00134 0.00000 -0.01522 -0.01360 1.53004 D41 -2.88037 -0.00078 0.00000 0.01264 0.01308 -2.86729 D42 -0.44623 -0.00043 0.00000 0.01177 0.01246 -0.43377 Item Value Threshold Converged? Maximum Force 0.010400 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.309168 0.001800 NO RMS Displacement 0.088972 0.001200 NO Predicted change in Energy=-4.194325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754912 -2.263195 1.435425 2 6 0 -0.555533 -0.912888 1.797877 3 6 0 -0.668788 0.026891 0.760831 4 6 0 0.897392 -0.333110 -0.514173 5 6 0 1.382001 -1.596109 -0.162358 6 6 0 0.521584 -2.697633 -0.096651 7 1 0 -0.576096 -2.996227 2.221091 8 1 0 0.085241 -0.669159 2.650467 9 1 0 2.269529 -1.624658 0.470418 10 1 0 -0.199087 -2.778635 -0.909345 11 1 0 0.911057 -3.664830 0.215016 12 1 0 -1.664015 -2.461172 0.872622 13 1 0 -0.548795 1.086639 0.978298 14 1 0 -1.424000 -0.179747 0.003170 15 1 0 0.269940 -0.174427 -1.388306 16 1 0 1.534072 0.527041 -0.310312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412251 0.000000 3 C 2.388931 1.404092 0.000000 4 C 3.202541 2.791542 2.051379 0.000000 5 C 2.750330 2.839604 2.773471 1.397778 0.000000 6 C 2.040939 2.816865 3.094396 2.430334 1.399282 7 H 1.089302 2.125990 3.358599 4.092068 3.387522 8 H 2.173278 1.094031 2.150295 3.284427 3.233081 9 H 3.238242 3.201522 3.383144 2.126094 1.090380 10 H 2.464258 3.307131 3.298649 2.709062 2.110971 11 H 2.495883 3.497073 4.052484 3.410610 2.154950 12 H 1.087387 2.117076 2.682057 3.607305 3.331325 13 H 3.387158 2.160987 1.088464 2.516866 3.496599 14 H 2.615300 2.124313 1.089539 2.383281 3.147558 15 H 3.658788 3.373202 2.353833 1.087652 2.181927 16 H 4.009048 3.299137 2.500018 1.089395 2.133724 6 7 8 9 10 6 C 0.000000 7 H 2.581857 0.000000 8 H 3.442638 2.457026 0.000000 9 H 2.127946 3.611598 3.230590 0.000000 10 H 1.089219 3.160555 4.147649 3.054419 0.000000 11 H 1.088254 2.585148 3.948094 2.464341 1.811615 12 H 2.402549 1.813345 3.071146 4.041570 2.328562 13 H 4.077001 4.267911 2.506188 3.943606 4.315766 14 H 3.183553 3.683839 3.086343 3.993526 3.014518 15 H 2.845745 4.658978 4.073151 3.091341 2.689106 16 H 3.386636 4.824336 3.506596 2.404214 3.780235 11 12 13 14 15 11 H 0.000000 12 H 2.917573 0.000000 13 H 5.028939 3.720462 0.000000 14 H 4.200378 2.453253 1.822248 0.000000 15 H 3.894173 3.752489 2.803823 2.192183 0.000000 16 H 4.270351 4.533928 2.512370 3.057452 1.803375 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 1.155052 1.091875 -0.089147 2 6 0 1.416773 -0.197523 0.424085 3 6 0 0.856292 -1.269931 -0.288150 4 6 0 -1.176809 -1.103208 -0.071679 5 6 0 -1.395985 0.191649 0.406956 6 6 0 -0.867673 1.299638 -0.264788 7 1 0 1.512856 1.924326 0.515486 8 1 0 1.604254 -0.327566 1.494059 9 1 0 -1.565001 0.298771 1.478817 10 1 0 -0.954133 1.274733 -1.350285 11 1 0 -1.018200 2.296874 0.144061 12 1 0 1.364997 1.218940 -1.148481 13 1 0 1.039352 -2.290755 0.042249 14 1 0 0.819759 -1.162512 -1.371766 15 1 0 -1.346493 -1.374822 -1.111111 16 1 0 -1.383292 -1.932983 0.603316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5274021 3.8202923 2.4202945 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 228.6322800823 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= 3.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.000626 -0.004127 -0.025831 Ang= -3.00 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) = -234.537414306 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 -0.003222482 0.002890984 0.011416680 2 6 -0.000555654 0.002219074 -0.014413190 3 6 -0.005131007 0.002240969 0.012023363 4 6 0.005905545 0.008248740 0.001101770 5 6 0.001925046 0.000562559 -0.001955620 6 6 0.001345340 -0.004344623 -0.002245669 7 1 0.001347011 -0.003969412 -0.002889657 8 1 -0.001740172 -0.001359671 -0.001815470 9 1 -0.000661099 0.000967892 0.002081446 10 1 -0.005297636 -0.000353354 0.003727490 11 1 0.001351716 0.000288235 -0.000065564 12 1 0.001840794 -0.002903300 -0.003884458 13 1 0.001382830 0.000408558 -0.000911783 14 1 0.000153622 0.001082342 0.000914322 15 1 -0.001481445 -0.004825549 0.000410110 16 1 0.002837591 -0.001153442 -0.003493769 ------------------------------------------------------------------- Cartesian Forces: Max 0.014413190 RMS 0.004179705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008767587 RMS 0.002386463 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08740 0.00027 0.00715 0.01341 0.01508 Eigenvalues --- 0.01764 0.01812 0.01935 0.02101 0.02250 Eigenvalues --- 0.02495 0.03808 0.04250 0.04677 0.04832 Eigenvalues --- 0.05164 0.05239 0.05518 0.05644 0.06122 Eigenvalues --- 0.06298 0.06644 0.07763 0.10047 0.11223 Eigenvalues --- 0.12609 0.16162 0.31193 0.32909 0.35068 Eigenvalues --- 0.37187 0.37238 0.37471 0.37533 0.37745 Eigenvalues --- 0.37891 0.38030 0.38130 0.38316 0.39328 Eigenvalues --- 0.44118 0.554631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63272 -0.56729 -0.16342 -0.14469 0.14429 R1 D35 D4 A10 D42 1 0.13406 -0.13018 0.12083 -0.11350 -0.11263 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06549 0.13406 0.00459 -0.08740 2 R2 -0.57638 -0.56729 0.00175 0.00027 3 R3 0.00405 -0.00281 0.00021 0.00715 4 R4 0.00337 -0.00180 0.00109 0.01341 5 R5 -0.06255 -0.14469 0.00128 0.01508 6 R6 -0.00022 0.00363 0.00076 0.01764 7 R7 0.58508 0.63272 -0.00064 0.01812 8 R8 -0.00430 0.00013 -0.00012 0.01935 9 R9 -0.00360 0.00206 0.00036 0.02101 10 R10 -0.06576 -0.16342 0.00050 0.02250 11 R11 -0.00357 0.00155 0.00187 0.02495 12 R12 -0.00430 0.00000 -0.00267 0.03808 13 R13 0.06331 0.14429 0.00787 0.04250 14 R14 -0.00017 -0.00118 -0.00044 0.04677 15 R15 0.00335 -0.00242 0.00106 0.04832 16 R16 0.00407 -0.00315 -0.00199 0.05164 17 A1 0.10264 0.10206 0.00284 0.05239 18 A2 -0.05940 -0.04115 -0.00175 0.05518 19 A3 -0.03800 -0.05987 0.00171 0.05644 20 A4 0.04782 -0.00351 -0.00737 0.06122 21 A5 0.01828 0.04620 0.00417 0.06298 22 A6 -0.03246 -0.00986 -0.00074 0.06644 23 A7 -0.01130 -0.00853 -0.00200 0.07763 24 A8 -0.00215 0.00800 0.00001 0.10047 25 A9 0.01474 -0.00581 -0.00013 0.11223 26 A10 -0.11041 -0.11350 -0.00484 0.12609 27 A11 0.05781 0.03358 0.00832 0.16162 28 A12 0.02414 0.03650 0.00388 0.31193 29 A13 -0.04687 0.01144 0.00556 0.32909 30 A14 -0.00936 -0.01050 -0.00142 0.35068 31 A15 0.02412 0.00219 0.00043 0.37187 32 A16 -0.10852 -0.08785 0.00101 0.37238 33 A17 -0.00459 -0.03230 -0.00135 0.37471 34 A18 -0.04728 -0.03008 0.00054 0.37533 35 A19 0.02792 0.04680 -0.00057 0.37745 36 A20 0.04443 0.04486 -0.00193 0.37891 37 A21 0.01966 -0.00716 0.00013 0.38030 38 A22 0.01269 0.01026 0.00090 0.38130 39 A23 0.00295 -0.01362 0.00199 0.38316 40 A24 -0.01424 -0.00382 0.00639 0.39328 41 A25 0.10471 0.10068 0.00690 0.44118 42 A26 0.01148 0.03128 0.00797 0.55463 43 A27 0.04994 -0.00308 0.000001000.00000 44 A28 -0.02986 -0.05020 0.000001000.00000 45 A29 -0.05618 -0.03189 0.000001000.00000 46 A30 -0.02802 -0.00594 0.000001000.00000 47 D1 0.06432 0.06067 0.000001000.00000 48 D2 0.05750 0.07613 0.000001000.00000 49 D3 0.16369 0.10537 0.000001000.00000 50 D4 0.15687 0.12083 0.000001000.00000 51 D5 0.00104 -0.02559 0.000001000.00000 52 D6 -0.00578 -0.01013 0.000001000.00000 53 D7 0.01038 0.00905 0.000001000.00000 54 D8 0.00305 0.01740 0.000001000.00000 55 D9 0.01531 0.01509 0.000001000.00000 56 D10 -0.00946 -0.00095 0.000001000.00000 57 D11 -0.01678 0.00740 0.000001000.00000 58 D12 -0.00452 0.00509 0.000001000.00000 59 D13 0.00608 -0.00748 0.000001000.00000 60 D14 -0.00125 0.00088 0.000001000.00000 61 D15 0.01101 -0.00143 0.000001000.00000 62 D16 0.04801 0.05402 0.000001000.00000 63 D17 0.15892 0.10617 0.000001000.00000 64 D18 -0.01626 -0.00830 0.000001000.00000 65 D19 0.05000 0.04279 0.000001000.00000 66 D20 0.16091 0.09494 0.000001000.00000 67 D21 -0.01427 -0.01953 0.000001000.00000 68 D22 -0.00872 -0.00966 0.000001000.00000 69 D23 -0.00560 0.00834 0.000001000.00000 70 D24 0.00796 -0.00982 0.000001000.00000 71 D25 -0.01983 -0.01977 0.000001000.00000 72 D26 -0.01671 -0.00177 0.000001000.00000 73 D27 -0.00315 -0.01994 0.000001000.00000 74 D28 -0.00535 -0.01836 0.000001000.00000 75 D29 -0.00223 -0.00036 0.000001000.00000 76 D30 0.01133 -0.01852 0.000001000.00000 77 D31 -0.05272 -0.05653 0.000001000.00000 78 D32 -0.05197 -0.03887 0.000001000.00000 79 D33 0.01809 0.02646 0.000001000.00000 80 D34 0.01883 0.04412 0.000001000.00000 81 D35 -0.16176 -0.13018 0.000001000.00000 82 D36 -0.16101 -0.11252 0.000001000.00000 83 D37 -0.05521 -0.04016 0.000001000.00000 84 D38 0.00701 0.03449 0.000001000.00000 85 D39 -0.16465 -0.09243 0.000001000.00000 86 D40 -0.05149 -0.06036 0.000001000.00000 87 D41 0.01073 0.01428 0.000001000.00000 88 D42 -0.16093 -0.11263 0.000001000.00000 RFO step: Lambda0=2.402879832D-04 Lambda=-4.94245004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05092336 RMS(Int)= 0.00285624 Iteration 2 RMS(Cart)= 0.00233750 RMS(Int)= 0.00174248 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00174247 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66877 0.00226 0.00000 -0.01055 -0.01058 2.65819 R2 3.85682 -0.00178 0.00000 0.01690 0.01678 3.87359 R3 2.05848 0.00081 0.00000 -0.00006 -0.00006 2.05843 R4 2.05486 0.00100 0.00000 0.00089 0.00089 2.05576 R5 2.65335 -0.00484 0.00000 -0.01814 -0.01808 2.63527 R6 2.06742 -0.00274 0.00000 -0.00047 -0.00047 2.06695 R7 3.87654 0.00642 0.00000 0.03895 0.03907 3.91561 R8 2.05690 0.00037 0.00000 -0.00163 -0.00163 2.05527 R9 2.05893 -0.00095 0.00000 -0.00170 -0.00170 2.05723 R10 2.64142 0.00182 0.00000 0.01605 0.01606 2.65748 R11 2.05536 -0.00018 0.00000 -0.00091 -0.00091 2.05445 R12 2.05866 0.00009 0.00000 -0.00012 -0.00012 2.05854 R13 2.64426 0.00476 0.00000 0.00410 0.00406 2.64832 R14 2.06052 0.00064 0.00000 0.00404 0.00404 2.06456 R15 2.05833 0.00075 0.00000 0.00004 0.00004 2.05837 R16 2.05650 0.00021 0.00000 0.00040 0.00040 2.05690 A1 1.88377 -0.00229 0.00000 -0.03156 -0.03093 1.85284 A2 2.02099 0.00369 0.00000 0.06566 0.06045 2.08143 A3 2.00970 0.00238 0.00000 0.07728 0.07192 2.08162 A4 1.87079 -0.00220 0.00000 -0.08186 -0.08008 1.79071 A5 1.66656 -0.00282 0.00000 -0.08692 -0.08459 1.58197 A6 1.96929 -0.00075 0.00000 0.00597 -0.00486 1.96443 A7 2.02530 0.00877 0.00000 0.04089 0.03989 2.06518 A8 2.08944 -0.00510 0.00000 -0.02613 -0.02633 2.06311 A9 2.06431 -0.00311 0.00000 0.00057 0.00102 2.06533 A10 1.85461 -0.00250 0.00000 -0.03677 -0.03648 1.81813 A11 2.08886 0.00265 0.00000 0.03942 0.03882 2.12768 A12 2.02927 -0.00127 0.00000 -0.01207 -0.01260 2.01668 A13 1.78327 -0.00004 0.00000 -0.02080 -0.01994 1.76333 A14 1.63455 0.00100 0.00000 0.00687 0.00620 1.64074 A15 1.98231 -0.00049 0.00000 0.00375 0.00352 1.98583 A16 1.84090 -0.00126 0.00000 -0.00444 -0.00492 1.83598 A17 1.60428 -0.00070 0.00000 -0.00880 -0.00927 1.59501 A18 1.76331 0.00468 0.00000 0.06074 0.06142 1.82474 A19 2.13426 -0.00131 0.00000 -0.02670 -0.02690 2.10736 A20 2.05298 -0.00140 0.00000 -0.02132 -0.02183 2.03114 A21 1.95234 0.00144 0.00000 0.02464 0.02406 1.97640 A22 2.10590 0.00435 0.00000 0.00435 0.00400 2.10990 A23 2.03972 -0.00250 0.00000 0.00092 0.00116 2.04088 A24 2.04052 -0.00182 0.00000 -0.00882 -0.00887 2.03165 A25 1.82582 0.00031 0.00000 0.00055 -0.00044 1.82538 A26 1.73362 -0.00523 0.00000 -0.09309 -0.09177 1.64185 A27 1.77015 0.00152 0.00000 -0.03305 -0.03246 1.73769 A28 2.01567 0.00353 0.00000 0.05962 0.05796 2.07364 A29 2.08636 -0.00169 0.00000 0.00727 0.00597 2.09233 A30 1.96533 0.00031 0.00000 0.01488 0.01026 1.97559 D1 0.95081 -0.00021 0.00000 0.00353 0.00342 0.95423 D2 -1.70857 -0.00068 0.00000 -0.03032 -0.02998 -1.73855 D3 3.04678 -0.00234 0.00000 -0.08258 -0.08538 2.96140 D4 0.38740 -0.00281 0.00000 -0.11642 -0.11878 0.26862 D5 -0.88605 0.00338 0.00000 0.08999 0.09284 -0.79321 D6 2.73776 0.00291 0.00000 0.05614 0.05944 2.79720 D7 0.18402 0.00132 0.00000 0.06051 0.06085 0.24487 D8 -1.90290 -0.00057 0.00000 0.03210 0.03277 -1.87014 D9 2.36433 0.00026 0.00000 0.05370 0.05286 2.41719 D10 -2.00407 -0.00042 0.00000 0.05042 0.05183 -1.95224 D11 2.19219 -0.00230 0.00000 0.02201 0.02374 2.21593 D12 0.17624 -0.00147 0.00000 0.04362 0.04383 0.22007 D13 2.25523 0.00206 0.00000 0.09903 0.09827 2.35350 D14 0.16830 0.00017 0.00000 0.07062 0.07019 0.23849 D15 -1.84765 0.00100 0.00000 0.09223 0.09028 -1.75737 D16 -1.16251 0.00078 0.00000 -0.05451 -0.05437 -1.21689 D17 3.11742 0.00119 0.00000 -0.02266 -0.02221 3.09521 D18 0.62801 0.00003 0.00000 -0.07228 -0.07215 0.55586 D19 1.50409 0.00061 0.00000 -0.02909 -0.02878 1.47532 D20 -0.49916 0.00102 0.00000 0.00276 0.00338 -0.49577 D21 -2.98857 -0.00014 0.00000 -0.04685 -0.04655 -3.03512 D22 0.26308 -0.00171 0.00000 0.04950 0.04920 0.31228 D23 2.43285 -0.00364 0.00000 0.01695 0.01643 2.44928 D24 -1.88313 -0.00177 0.00000 0.04740 0.04692 -1.83621 D25 2.46571 0.00011 0.00000 0.06624 0.06665 2.53236 D26 -1.64770 -0.00182 0.00000 0.03370 0.03389 -1.61381 D27 0.31950 0.00005 0.00000 0.06415 0.06438 0.38388 D28 -1.80904 -0.00014 0.00000 0.06841 0.06850 -1.74054 D29 0.36074 -0.00207 0.00000 0.03586 0.03574 0.39647 D30 2.32794 -0.00020 0.00000 0.06632 0.06623 2.39416 D31 0.92858 -0.00234 0.00000 -0.03484 -0.03547 0.89311 D32 -1.73998 -0.00184 0.00000 -0.02434 -0.02461 -1.76459 D33 -0.85995 -0.00002 0.00000 -0.00935 -0.00963 -0.86958 D34 2.75468 0.00048 0.00000 0.00116 0.00122 2.75590 D35 2.87729 0.00189 0.00000 0.02651 0.02585 2.90314 D36 0.20873 0.00239 0.00000 0.03702 0.03670 0.24543 D37 -1.13831 0.00183 0.00000 -0.02182 -0.02146 -1.15977 D38 0.74755 -0.00269 0.00000 -0.10649 -0.10769 0.63986 D39 -3.10211 0.00056 0.00000 0.01568 0.01664 -3.08547 D40 1.53004 0.00115 0.00000 -0.02980 -0.02967 1.50036 D41 -2.86729 -0.00336 0.00000 -0.11447 -0.11590 -2.98319 D42 -0.43377 -0.00011 0.00000 0.00770 0.00842 -0.42534 Item Value Threshold Converged? Maximum Force 0.008768 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.203897 0.001800 NO RMS Displacement 0.050916 0.001200 NO Predicted change in Energy=-2.800060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755951 -2.260501 1.460387 2 6 0 -0.554554 -0.903228 1.770099 3 6 0 -0.699774 0.036789 0.750307 4 6 0 0.923407 -0.306538 -0.490990 5 6 0 1.380543 -1.592700 -0.152721 6 6 0 0.498265 -2.680526 -0.105586 7 1 0 -0.484175 -3.019670 2.192723 8 1 0 0.094989 -0.656570 2.614854 9 1 0 2.259228 -1.651417 0.493852 10 1 0 -0.306984 -2.735373 -0.837033 11 1 0 0.859044 -3.658122 0.208892 12 1 0 -1.618347 -2.547305 0.862509 13 1 0 -0.599390 1.104100 0.933750 14 1 0 -1.434044 -0.209993 -0.014600 15 1 0 0.313034 -0.148779 -1.376708 16 1 0 1.604299 0.518612 -0.285663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406653 0.000000 3 C 2.405184 1.394523 0.000000 4 C 3.232040 2.766393 2.072054 0.000000 5 C 2.759110 2.813754 2.792564 1.406276 0.000000 6 C 2.049817 2.790235 3.090574 2.442355 1.401429 7 H 1.089273 2.159373 3.386589 4.067516 3.318814 8 H 2.151625 1.093781 2.142178 3.233429 3.191937 9 H 3.224358 3.178988 3.416358 2.136125 1.092517 10 H 2.388559 3.196120 3.218511 2.744603 2.149822 11 H 2.475438 3.467718 4.046654 3.424484 2.160716 12 H 1.087860 2.158324 2.744796 3.648768 3.306857 13 H 3.409163 2.175053 1.087603 2.517676 3.517568 14 H 2.615335 2.106947 1.088640 2.407040 3.138926 15 H 3.694753 3.350268 2.363135 1.087170 2.173160 16 H 4.042640 3.302791 2.571797 1.089332 2.127293 6 7 8 9 10 6 C 0.000000 7 H 2.522386 0.000000 8 H 3.414648 2.469386 0.000000 9 H 2.125885 3.504931 3.189404 0.000000 10 H 1.089242 3.048219 4.049510 3.087340 0.000000 11 H 1.088463 2.479404 3.921957 2.463449 1.817979 12 H 2.331308 1.810785 3.095337 3.996763 2.154874 13 H 4.075347 4.313208 2.531448 3.994757 4.238245 14 H 3.137774 3.697135 3.074313 3.997060 2.885169 15 H 2.838979 4.649558 4.029635 3.089431 2.714063 16 H 3.389723 4.798286 3.474487 2.396998 3.813847 11 12 13 14 15 11 H 0.000000 12 H 2.792597 0.000000 13 H 5.033011 3.791583 0.000000 14 H 4.147022 2.503260 1.822870 0.000000 15 H 3.889440 3.807525 2.782164 2.216160 0.000000 16 H 4.271427 4.593864 2.585732 3.136219 1.817458 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 1.268174 0.986305 -0.052141 2 6 0 1.362184 -0.332568 0.427868 3 6 0 0.749909 -1.348715 -0.305112 4 6 0 -1.277817 -1.004678 -0.053371 5 6 0 -1.373340 0.325396 0.393159 6 6 0 -0.731838 1.363478 -0.295946 7 1 0 1.589142 1.809052 0.585498 8 1 0 1.508890 -0.482833 1.501300 9 1 0 -1.532119 0.477957 1.463255 10 1 0 -0.686327 1.322096 -1.383450 11 1 0 -0.773021 2.379231 0.093031 12 1 0 1.446197 1.182209 -1.107304 13 1 0 0.821874 -2.393266 -0.010812 14 1 0 0.719544 -1.197374 -1.382753 15 1 0 -1.476596 -1.257932 -1.091778 16 1 0 -1.601207 -1.774457 0.646275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4861047 3.8464135 2.4240246 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 228.6352080838 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998895 -0.000169 0.005956 0.046622 Ang= -5.39 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) = -234.538702171 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.001210870 -0.001087905 0.003892541 2 6 -0.004452055 -0.002884607 0.000427469 3 6 -0.002683033 0.001163749 0.002414798 4 6 0.007555236 -0.002341207 0.000689833 5 6 -0.004057390 0.000077514 -0.004047256 6 6 0.004170289 -0.001243642 -0.000508558 7 1 -0.001454744 0.001778248 0.001794291 8 1 -0.001661775 -0.000429158 -0.001577877 9 1 -0.001062677 0.000329591 -0.000330209 10 1 0.002180816 0.000910102 -0.001085870 11 1 0.001747994 0.000356239 -0.001758157 12 1 -0.000751711 0.002471478 0.000972485 13 1 0.001404754 -0.000395118 0.001548932 14 1 -0.000623372 0.002414679 -0.000330988 15 1 -0.001054037 -0.002124910 0.000377424 16 1 -0.000469164 0.001004948 -0.002478859 ------------------------------------------------------------------- Cartesian Forces: Max 0.007555236 RMS 0.002215153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007851974 RMS 0.001534270 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08789 0.00154 0.00746 0.01333 0.01483 Eigenvalues --- 0.01752 0.01827 0.01940 0.02114 0.02258 Eigenvalues --- 0.02828 0.03890 0.04671 0.04838 0.04914 Eigenvalues --- 0.05197 0.05298 0.05527 0.05710 0.06260 Eigenvalues --- 0.06568 0.06799 0.07747 0.10166 0.11268 Eigenvalues --- 0.12713 0.16232 0.31245 0.33020 0.35073 Eigenvalues --- 0.37211 0.37251 0.37476 0.37531 0.37744 Eigenvalues --- 0.37889 0.38030 0.38135 0.38349 0.39327 Eigenvalues --- 0.44112 0.563281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.62606 -0.57352 -0.16302 0.14582 -0.14411 R1 D35 D4 D3 D36 1 0.13476 -0.12924 0.12832 0.11282 -0.11194 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06528 0.13476 -0.00050 -0.08789 2 R2 -0.57991 -0.57352 0.00011 0.00154 3 R3 0.00415 -0.00257 -0.00095 0.00746 4 R4 0.00345 -0.00149 0.00040 0.01333 5 R5 -0.06136 -0.14411 0.00059 0.01483 6 R6 -0.00004 0.00425 0.00074 0.01752 7 R7 0.58087 0.62606 -0.00058 0.01827 8 R8 -0.00420 0.00021 -0.00032 0.01940 9 R9 -0.00349 0.00205 0.00063 0.02114 10 R10 -0.06695 -0.16302 -0.00072 0.02258 11 R11 -0.00349 0.00153 -0.00307 0.02828 12 R12 -0.00420 0.00004 0.00091 0.03890 13 R13 0.06394 0.14582 0.00012 0.04671 14 R14 -0.00003 -0.00126 -0.00105 0.04838 15 R15 0.00345 -0.00202 0.00315 0.04914 16 R16 0.00416 -0.00300 -0.00051 0.05197 17 A1 0.10315 0.10119 -0.00140 0.05298 18 A2 -0.04643 -0.03074 0.00016 0.05527 19 A3 -0.02895 -0.05079 -0.00127 0.05710 20 A4 0.04483 -0.00536 0.00081 0.06260 21 A5 0.01307 0.04209 0.00204 0.06568 22 A6 -0.02056 -0.00046 -0.00363 0.06799 23 A7 -0.01562 -0.01304 -0.00002 0.07747 24 A8 -0.00129 0.01058 0.00021 0.10166 25 A9 0.01698 -0.00371 0.00045 0.11268 26 A10 -0.10699 -0.11117 0.00162 0.12713 27 A11 0.05356 0.02977 -0.00144 0.16232 28 A12 0.02083 0.03314 -0.00021 0.31245 29 A13 -0.04544 0.01481 0.00362 0.33020 30 A14 -0.01135 -0.01119 -0.00179 0.35073 31 A15 0.02194 0.00073 -0.00041 0.37211 32 A16 -0.10710 -0.08847 -0.00053 0.37251 33 A17 -0.00788 -0.03308 0.00042 0.37476 34 A18 -0.04953 -0.03354 -0.00021 0.37531 35 A19 0.02888 0.04904 -0.00031 0.37744 36 A20 0.04956 0.04896 0.00064 0.37889 37 A21 0.02212 -0.00440 -0.00029 0.38030 38 A22 0.01553 0.01261 -0.00065 0.38135 39 A23 0.00012 -0.01530 -0.00094 0.38349 40 A24 -0.01512 -0.00435 -0.00257 0.39327 41 A25 0.10743 0.10294 0.00216 0.44112 42 A26 0.00538 0.02556 0.01120 0.56328 43 A27 0.04998 -0.00403 0.000001000.00000 44 A28 -0.02002 -0.04057 0.000001000.00000 45 A29 -0.05203 -0.02857 0.000001000.00000 46 A30 -0.02021 -0.00170 0.000001000.00000 47 D1 0.05962 0.06134 0.000001000.00000 48 D2 0.05504 0.07685 0.000001000.00000 49 D3 0.16796 0.11282 0.000001000.00000 50 D4 0.16338 0.12832 0.000001000.00000 51 D5 -0.00887 -0.03249 0.000001000.00000 52 D6 -0.01345 -0.01699 0.000001000.00000 53 D7 0.01301 0.00818 0.000001000.00000 54 D8 0.00652 0.01757 0.000001000.00000 55 D9 0.01837 0.01438 0.000001000.00000 56 D10 -0.00703 -0.00285 0.000001000.00000 57 D11 -0.01352 0.00654 0.000001000.00000 58 D12 -0.00167 0.00335 0.000001000.00000 59 D13 0.00605 -0.01225 0.000001000.00000 60 D14 -0.00043 -0.00286 0.000001000.00000 61 D15 0.01141 -0.00605 0.000001000.00000 62 D16 0.04990 0.05464 0.000001000.00000 63 D17 0.16370 0.10649 0.000001000.00000 64 D18 -0.01364 -0.00660 0.000001000.00000 65 D19 0.04973 0.04281 0.000001000.00000 66 D20 0.16354 0.09467 0.000001000.00000 67 D21 -0.01380 -0.01842 0.000001000.00000 68 D22 -0.01067 -0.01532 0.000001000.00000 69 D23 -0.00441 0.00748 0.000001000.00000 70 D24 0.00917 -0.01175 0.000001000.00000 71 D25 -0.01851 -0.02361 0.000001000.00000 72 D26 -0.01224 -0.00081 0.000001000.00000 73 D27 0.00133 -0.02004 0.000001000.00000 74 D28 -0.00636 -0.02314 0.000001000.00000 75 D29 -0.00009 -0.00033 0.000001000.00000 76 D30 0.01348 -0.01957 0.000001000.00000 77 D31 -0.05602 -0.05410 0.000001000.00000 78 D32 -0.05290 -0.03680 0.000001000.00000 79 D33 0.01287 0.02555 0.000001000.00000 80 D34 0.01599 0.04285 0.000001000.00000 81 D35 -0.16321 -0.12924 0.000001000.00000 82 D36 -0.16009 -0.11194 0.000001000.00000 83 D37 -0.04989 -0.03780 0.000001000.00000 84 D38 0.01587 0.04141 0.000001000.00000 85 D39 -0.16321 -0.09174 0.000001000.00000 86 D40 -0.04904 -0.05793 0.000001000.00000 87 D41 0.01672 0.02127 0.000001000.00000 88 D42 -0.16236 -0.11187 0.000001000.00000 RFO step: Lambda0=2.791844233D-06 Lambda=-1.45447431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753985 RMS(Int)= 0.00068531 Iteration 2 RMS(Cart)= 0.00057951 RMS(Int)= 0.00033095 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00033095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65819 -0.00229 0.00000 -0.00275 -0.00272 2.65546 R2 3.87359 0.00785 0.00000 0.05302 0.05298 3.92658 R3 2.05843 -0.00040 0.00000 -0.00069 -0.00069 2.05774 R4 2.05576 -0.00059 0.00000 -0.00089 -0.00089 2.05487 R5 2.63527 0.00055 0.00000 -0.00161 -0.00154 2.63373 R6 2.06695 -0.00230 0.00000 -0.00317 -0.00317 2.06377 R7 3.91561 0.00540 0.00000 0.02120 0.02123 3.93684 R8 2.05527 0.00000 0.00000 -0.00036 -0.00036 2.05491 R9 2.05723 0.00010 0.00000 -0.00030 -0.00030 2.05693 R10 2.65748 -0.00281 0.00000 -0.00048 -0.00053 2.65694 R11 2.05445 -0.00002 0.00000 0.00080 0.00080 2.05526 R12 2.05854 0.00000 0.00000 -0.00003 -0.00003 2.05851 R13 2.64832 -0.00315 0.00000 -0.00270 -0.00273 2.64558 R14 2.06456 -0.00107 0.00000 -0.00041 -0.00041 2.06415 R15 2.05837 -0.00093 0.00000 -0.00056 -0.00056 2.05781 R16 2.05690 -0.00025 0.00000 -0.00069 -0.00069 2.05621 A1 1.85284 -0.00066 0.00000 -0.01514 -0.01521 1.83763 A2 2.08143 -0.00119 0.00000 -0.01586 -0.01585 2.06558 A3 2.08162 -0.00119 0.00000 -0.00841 -0.00837 2.07324 A4 1.79071 0.00262 0.00000 0.01547 0.01530 1.80601 A5 1.58197 0.00092 0.00000 0.03269 0.03271 1.61467 A6 1.96443 0.00085 0.00000 0.00797 0.00741 1.97184 A7 2.06518 0.00213 0.00000 0.01256 0.01265 2.07784 A8 2.06311 -0.00140 0.00000 -0.00508 -0.00514 2.05797 A9 2.06533 -0.00094 0.00000 -0.00859 -0.00860 2.05673 A10 1.81813 0.00012 0.00000 -0.00902 -0.00894 1.80919 A11 2.12768 -0.00046 0.00000 0.00645 0.00579 2.13348 A12 2.01668 0.00042 0.00000 0.01348 0.01341 2.03009 A13 1.76333 0.00062 0.00000 -0.03850 -0.03856 1.72477 A14 1.64074 -0.00047 0.00000 0.02254 0.02249 1.66323 A15 1.98583 -0.00013 0.00000 -0.00388 -0.00373 1.98210 A16 1.83598 0.00005 0.00000 0.00002 0.00004 1.83602 A17 1.59501 -0.00066 0.00000 0.02408 0.02416 1.61916 A18 1.82474 0.00081 0.00000 0.00171 0.00175 1.82648 A19 2.10736 -0.00046 0.00000 -0.02124 -0.02137 2.08600 A20 2.03114 0.00029 0.00000 0.00504 0.00499 2.03613 A21 1.97640 0.00001 0.00000 0.00028 0.00009 1.97649 A22 2.10990 0.00255 0.00000 -0.00086 -0.00099 2.10891 A23 2.04088 -0.00162 0.00000 -0.00099 -0.00094 2.03994 A24 2.03165 -0.00088 0.00000 -0.00099 -0.00095 2.03070 A25 1.82538 0.00019 0.00000 -0.00742 -0.00725 1.81813 A26 1.64185 0.00075 0.00000 0.05719 0.05734 1.69919 A27 1.73769 0.00199 0.00000 0.03176 0.03173 1.76943 A28 2.07364 -0.00158 0.00000 -0.04154 -0.04210 2.03153 A29 2.09233 -0.00055 0.00000 -0.00608 -0.00665 2.08568 A30 1.97559 0.00056 0.00000 0.00442 0.00208 1.97767 D1 0.95423 -0.00125 0.00000 0.01178 0.01182 0.96605 D2 -1.73855 -0.00051 0.00000 0.01662 0.01663 -1.72192 D3 2.96140 0.00093 0.00000 0.01105 0.01110 2.97250 D4 0.26862 0.00166 0.00000 0.01588 0.01592 0.28454 D5 -0.79321 -0.00148 0.00000 -0.01512 -0.01503 -0.80824 D6 2.79720 -0.00075 0.00000 -0.01028 -0.01022 2.78698 D7 0.24487 -0.00056 0.00000 0.00477 0.00480 0.24967 D8 -1.87014 0.00081 0.00000 0.03077 0.03122 -1.83892 D9 2.41719 -0.00023 0.00000 0.00892 0.00845 2.42563 D10 -1.95224 -0.00023 0.00000 0.02231 0.02253 -1.92971 D11 2.21593 0.00114 0.00000 0.04831 0.04895 2.26488 D12 0.22007 0.00010 0.00000 0.02646 0.02618 0.24625 D13 2.35350 -0.00162 0.00000 0.00431 0.00416 2.35766 D14 0.23849 -0.00025 0.00000 0.03031 0.03058 0.26906 D15 -1.75737 -0.00129 0.00000 0.00845 0.00781 -1.74957 D16 -1.21689 0.00170 0.00000 -0.01313 -0.01313 -1.23001 D17 3.09521 0.00105 0.00000 0.04032 0.04040 3.13560 D18 0.55586 0.00137 0.00000 0.01304 0.01306 0.56892 D19 1.47532 0.00084 0.00000 -0.01705 -0.01704 1.45827 D20 -0.49577 0.00019 0.00000 0.03640 0.03648 -0.45930 D21 -3.03512 0.00051 0.00000 0.00911 0.00914 -3.02598 D22 0.31228 -0.00046 0.00000 -0.00608 -0.00625 0.30602 D23 2.44928 -0.00116 0.00000 -0.02038 -0.02056 2.42872 D24 -1.83621 -0.00123 0.00000 -0.01271 -0.01286 -1.84907 D25 2.53236 -0.00064 0.00000 -0.02069 -0.02043 2.51194 D26 -1.61381 -0.00133 0.00000 -0.03500 -0.03474 -1.64855 D27 0.38388 -0.00141 0.00000 -0.02733 -0.02704 0.35684 D28 -1.74054 -0.00078 0.00000 -0.02562 -0.02569 -1.76622 D29 0.39647 -0.00148 0.00000 -0.03992 -0.04000 0.35647 D30 2.39416 -0.00155 0.00000 -0.03225 -0.03230 2.36187 D31 0.89311 -0.00062 0.00000 0.01541 0.01530 0.90841 D32 -1.76459 -0.00045 0.00000 0.02204 0.02197 -1.74263 D33 -0.86958 0.00033 0.00000 -0.00584 -0.00578 -0.87535 D34 2.75590 0.00050 0.00000 0.00079 0.00088 2.75679 D35 2.90314 0.00058 0.00000 0.02023 0.02017 2.92331 D36 0.24543 0.00075 0.00000 0.02686 0.02683 0.27227 D37 -1.15977 0.00121 0.00000 -0.01216 -0.01202 -1.17179 D38 0.63986 0.00161 0.00000 0.03585 0.03540 0.67527 D39 -3.08547 -0.00116 0.00000 -0.04371 -0.04335 -3.12882 D40 1.50036 0.00083 0.00000 -0.01876 -0.01865 1.48171 D41 -2.98319 0.00124 0.00000 0.02926 0.02878 -2.95441 D42 -0.42534 -0.00153 0.00000 -0.05031 -0.04997 -0.47531 Item Value Threshold Converged? Maximum Force 0.007852 0.000450 NO RMS Force 0.001534 0.000300 NO Maximum Displacement 0.105565 0.001800 NO RMS Displacement 0.027539 0.001200 NO Predicted change in Energy=-7.552254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769863 -2.265625 1.475412 2 6 0 -0.560208 -0.907828 1.770455 3 6 0 -0.713739 0.036506 0.757001 4 6 0 0.919210 -0.309668 -0.489486 5 6 0 1.379838 -1.592797 -0.145660 6 6 0 0.503942 -2.684409 -0.111887 7 1 0 -0.493812 -3.006141 2.224517 8 1 0 0.106009 -0.661881 2.600125 9 1 0 2.245697 -1.645225 0.518165 10 1 0 -0.253989 -2.721340 -0.892896 11 1 0 0.881259 -3.665655 0.168729 12 1 0 -1.651499 -2.547421 0.904685 13 1 0 -0.569710 1.100539 0.928906 14 1 0 -1.465490 -0.184407 0.001451 15 1 0 0.325968 -0.177118 -1.391348 16 1 0 1.595980 0.521250 -0.294100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405211 0.000000 3 C 2.412275 1.393710 0.000000 4 C 3.246469 2.766552 2.083288 0.000000 5 C 2.775209 2.811487 2.802229 1.405993 0.000000 6 C 2.077854 2.798548 3.105010 2.440169 1.399982 7 H 1.088911 2.147906 3.385214 4.078408 3.335543 8 H 2.145723 1.092102 2.134675 3.214194 3.166793 9 H 3.224100 3.159920 3.412261 2.135098 1.092302 10 H 2.466310 3.236671 3.246420 2.712066 2.121642 11 H 2.528578 3.499852 4.073828 3.420137 2.155032 12 H 1.087391 2.151450 2.752795 3.682363 3.347169 13 H 3.416107 2.177575 1.087411 2.493472 3.494207 14 H 2.643469 2.114769 1.088480 2.437931 3.178222 15 H 3.712281 3.363964 2.396253 1.087594 2.160215 16 H 4.061411 3.309652 2.583523 1.089319 2.130245 6 7 8 9 10 6 C 0.000000 7 H 2.560822 0.000000 8 H 3.406461 2.448760 0.000000 9 H 2.123813 3.502662 3.143213 0.000000 10 H 1.088944 3.139569 4.070892 3.065543 0.000000 11 H 1.088098 2.559696 3.941491 2.462912 1.818671 12 H 2.387072 1.814558 3.085224 4.018892 2.283546 13 H 4.069620 4.306877 2.521049 3.954042 4.245633 14 H 3.184575 3.721339 3.074199 4.021678 2.950190 15 H 2.820497 4.663679 4.026815 3.080088 2.656666 16 H 3.391459 4.811772 3.463574 2.403231 3.780917 11 12 13 14 15 11 H 0.000000 12 H 2.864776 0.000000 13 H 5.039819 3.805058 0.000000 14 H 4.201702 2.536585 1.820352 0.000000 15 H 3.861616 3.847140 2.796109 2.269200 0.000000 16 H 4.272611 4.626007 2.553729 3.155614 1.817856 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 1.262052 1.017808 -0.054153 2 6 0 1.369262 -0.299150 0.424122 3 6 0 0.789465 -1.334130 -0.307370 4 6 0 -1.255811 -1.031562 -0.051665 5 6 0 -1.378696 0.294611 0.398865 6 6 0 -0.774849 1.348019 -0.298024 7 1 0 1.574810 1.831816 0.597998 8 1 0 1.497590 -0.443866 1.498959 9 1 0 -1.518511 0.440560 1.472305 10 1 0 -0.797132 1.285188 -1.384925 11 1 0 -0.873905 2.364762 0.076647 12 1 0 1.467895 1.212020 -1.104072 13 1 0 0.845646 -2.372188 0.011601 14 1 0 0.774765 -1.211359 -1.388804 15 1 0 -1.474099 -1.266887 -1.090816 16 1 0 -1.565593 -1.813621 0.640458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4809711 3.8071910 2.4088418 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 228.1527747220 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= 3.01D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000664 -0.000795 -0.011421 Ang= 1.31 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) = -234.539149621 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 0.000781031 0.000234418 0.003084087 2 6 -0.003825868 -0.001354617 0.000061675 3 6 -0.000712927 0.002524421 0.000856000 4 6 0.007450663 -0.004247587 -0.001582771 5 6 -0.002125603 0.001400422 -0.000093542 6 6 0.005994602 -0.000450224 -0.004549413 7 1 -0.000931930 0.000300834 0.000418169 8 1 -0.000861643 -0.000170043 -0.000578081 9 1 -0.000304504 0.000509954 -0.000308727 10 1 -0.003002754 -0.000543019 0.002285529 11 1 0.000261823 0.000161960 0.000594733 12 1 0.000517516 0.000805842 -0.001716316 13 1 -0.000060197 -0.000474970 0.003041198 14 1 0.000275210 0.001160779 -0.001092425 15 1 -0.002657060 -0.000809692 0.001313731 16 1 -0.000798358 0.000951524 -0.001733846 ------------------------------------------------------------------- Cartesian Forces: Max 0.007450663 RMS 0.002147033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004108954 RMS 0.001204725 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08770 0.00076 0.00413 0.01224 0.01439 Eigenvalues --- 0.01727 0.01872 0.01930 0.02076 0.02237 Eigenvalues --- 0.03295 0.04403 0.04664 0.04854 0.05165 Eigenvalues --- 0.05295 0.05524 0.05688 0.06252 0.06341 Eigenvalues --- 0.06567 0.07383 0.07779 0.10163 0.11345 Eigenvalues --- 0.12758 0.16384 0.31289 0.33092 0.35071 Eigenvalues --- 0.37216 0.37263 0.37479 0.37533 0.37760 Eigenvalues --- 0.37894 0.38036 0.38140 0.38365 0.39366 Eigenvalues --- 0.44153 0.567031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63201 -0.56155 -0.16126 -0.14607 0.14576 R1 D4 D35 D42 A10 1 0.13395 0.12399 -0.12319 -0.12272 -0.11594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06525 0.13395 0.00095 -0.08770 2 R2 -0.57928 -0.56155 0.00114 0.00076 3 R3 0.00413 -0.00267 -0.00075 0.00413 4 R4 0.00343 -0.00162 0.00063 0.01224 5 R5 -0.06160 -0.14607 0.00021 0.01439 6 R6 -0.00007 0.00418 0.00028 0.01727 7 R7 0.58149 0.63201 -0.00021 0.01872 8 R8 -0.00422 -0.00001 -0.00024 0.01930 9 R9 -0.00351 0.00187 -0.00087 0.02076 10 R10 -0.06668 -0.16126 0.00003 0.02237 11 R11 -0.00350 0.00168 -0.00033 0.03295 12 R12 -0.00422 0.00003 -0.00114 0.04403 13 R13 0.06405 0.14576 -0.00049 0.04664 14 R14 -0.00007 -0.00151 0.00013 0.04854 15 R15 0.00343 -0.00190 0.00000 0.05165 16 R16 0.00414 -0.00308 -0.00025 0.05295 17 A1 0.10265 0.09639 0.00030 0.05524 18 A2 -0.04729 -0.03331 -0.00059 0.05688 19 A3 -0.03099 -0.05005 0.00063 0.06252 20 A4 0.04657 -0.00551 -0.00243 0.06341 21 A5 0.01393 0.04563 0.00024 0.06567 22 A6 -0.02302 -0.00103 -0.00360 0.07383 23 A7 -0.01522 -0.00876 -0.00011 0.07779 24 A8 -0.00157 0.00878 0.00042 0.10163 25 A9 0.01695 -0.00555 0.00125 0.11345 26 A10 -0.10740 -0.11594 -0.00064 0.12758 27 A11 0.04902 0.02947 -0.00161 0.16384 28 A12 0.02137 0.03693 0.00097 0.31289 29 A13 -0.04516 0.00438 0.00380 0.33092 30 A14 -0.00963 -0.00428 -0.00092 0.35071 31 A15 0.02071 -0.00069 -0.00019 0.37216 32 A16 -0.10735 -0.08822 -0.00040 0.37263 33 A17 -0.00919 -0.02911 0.00032 0.37479 34 A18 -0.04929 -0.03035 -0.00009 0.37533 35 A19 0.03070 0.04447 0.00073 0.37760 36 A20 0.05092 0.04994 0.00036 0.37894 37 A21 0.02409 -0.00149 0.00046 0.38036 38 A22 0.01543 0.01063 0.00039 0.38140 39 A23 0.00049 -0.01418 -0.00075 0.38365 40 A24 -0.01508 -0.00481 -0.00080 0.39366 41 A25 0.10730 0.10157 0.00238 0.44153 42 A26 0.00870 0.03870 0.00854 0.56703 43 A27 0.05038 0.00112 0.000001000.00000 44 A28 -0.02541 -0.05359 0.000001000.00000 45 A29 -0.05615 -0.03206 0.000001000.00000 46 A30 -0.02561 -0.00482 0.000001000.00000 47 D1 0.06068 0.06535 0.000001000.00000 48 D2 0.05583 0.07973 0.000001000.00000 49 D3 0.16755 0.10960 0.000001000.00000 50 D4 0.16270 0.12399 0.000001000.00000 51 D5 -0.00735 -0.02959 0.000001000.00000 52 D6 -0.01219 -0.01520 0.000001000.00000 53 D7 0.01218 0.01276 0.000001000.00000 54 D8 0.00488 0.02642 0.000001000.00000 55 D9 0.01714 0.02016 0.000001000.00000 56 D10 -0.00659 0.00710 0.000001000.00000 57 D11 -0.01388 0.02076 0.000001000.00000 58 D12 -0.00162 0.01449 0.000001000.00000 59 D13 0.00612 -0.00389 0.000001000.00000 60 D14 -0.00118 0.00977 0.000001000.00000 61 D15 0.01109 0.00351 0.000001000.00000 62 D16 0.04936 0.04791 0.000001000.00000 63 D17 0.16470 0.11591 0.000001000.00000 64 D18 -0.01475 -0.00907 0.000001000.00000 65 D19 0.04943 0.03723 0.000001000.00000 66 D20 0.16477 0.10523 0.000001000.00000 67 D21 -0.01468 -0.01975 0.000001000.00000 68 D22 -0.01189 -0.01489 0.000001000.00000 69 D23 -0.00660 0.00233 0.000001000.00000 70 D24 0.00718 -0.01358 0.000001000.00000 71 D25 -0.01699 -0.02394 0.000001000.00000 72 D26 -0.01170 -0.00672 0.000001000.00000 73 D27 0.00208 -0.02263 0.000001000.00000 74 D28 -0.00565 -0.02480 0.000001000.00000 75 D29 -0.00036 -0.00758 0.000001000.00000 76 D30 0.01343 -0.02349 0.000001000.00000 77 D31 -0.05480 -0.05199 0.000001000.00000 78 D32 -0.05230 -0.03195 0.000001000.00000 79 D33 0.01259 0.02192 0.000001000.00000 80 D34 0.01509 0.04195 0.000001000.00000 81 D35 -0.16212 -0.12319 0.000001000.00000 82 D36 -0.15962 -0.10316 0.000001000.00000 83 D37 -0.05080 -0.04251 0.000001000.00000 84 D38 0.01232 0.04149 0.000001000.00000 85 D39 -0.16231 -0.10026 0.000001000.00000 86 D40 -0.04918 -0.06497 0.000001000.00000 87 D41 0.01393 0.01903 0.000001000.00000 88 D42 -0.16069 -0.12272 0.000001000.00000 RFO step: Lambda0=1.037249396D-05 Lambda=-1.34309495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05134668 RMS(Int)= 0.00192754 Iteration 2 RMS(Cart)= 0.00198455 RMS(Int)= 0.00039745 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00039745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65546 -0.00090 0.00000 -0.00223 -0.00260 2.65287 R2 3.92658 0.00260 0.00000 -0.01470 -0.01500 3.91158 R3 2.05774 -0.00015 0.00000 0.00007 0.00007 2.05782 R4 2.05487 0.00027 0.00000 -0.00099 -0.00099 2.05388 R5 2.63373 0.00005 0.00000 0.01005 0.01008 2.64381 R6 2.06377 -0.00100 0.00000 0.01203 0.01203 2.07581 R7 3.93684 0.00411 0.00000 -0.06333 -0.06309 3.87376 R8 2.05491 0.00001 0.00000 0.00107 0.00107 2.05597 R9 2.05693 0.00033 0.00000 0.00014 0.00014 2.05706 R10 2.65694 -0.00211 0.00000 0.00515 0.00534 2.66228 R11 2.05526 0.00026 0.00000 0.00297 0.00297 2.05823 R12 2.05851 -0.00008 0.00000 -0.00095 -0.00095 2.05756 R13 2.64558 -0.00082 0.00000 -0.00613 -0.00590 2.63969 R14 2.06415 -0.00045 0.00000 0.00413 0.00413 2.06828 R15 2.05781 0.00047 0.00000 0.00450 0.00450 2.06230 R16 2.05621 0.00010 0.00000 0.00048 0.00048 2.05669 A1 1.83763 0.00067 0.00000 0.00710 0.00693 1.84456 A2 2.06558 -0.00071 0.00000 -0.06712 -0.06687 1.99871 A3 2.07324 0.00018 0.00000 0.06320 0.06288 2.13612 A4 1.80601 0.00127 0.00000 0.04017 0.04077 1.84678 A5 1.61467 -0.00193 0.00000 -0.07309 -0.07225 1.54242 A6 1.97184 0.00051 0.00000 0.02342 0.02414 1.99598 A7 2.07784 0.00134 0.00000 0.01654 0.01595 2.09379 A8 2.05797 -0.00097 0.00000 -0.00505 -0.00497 2.05300 A9 2.05673 -0.00058 0.00000 -0.02486 -0.02481 2.03192 A10 1.80919 0.00029 0.00000 -0.00463 -0.00504 1.80415 A11 2.13348 -0.00130 0.00000 -0.05973 -0.05973 2.07375 A12 2.03009 0.00045 0.00000 0.05067 0.05089 2.08098 A13 1.72477 0.00244 0.00000 0.00804 0.00734 1.73211 A14 1.66323 -0.00197 0.00000 -0.00265 -0.00268 1.66055 A15 1.98210 0.00039 0.00000 0.01105 0.01122 1.99332 A16 1.83602 0.00063 0.00000 0.03728 0.03734 1.87336 A17 1.61916 -0.00263 0.00000 -0.01765 -0.01705 1.60211 A18 1.82648 0.00063 0.00000 -0.00901 -0.01061 1.81587 A19 2.08600 0.00077 0.00000 -0.03456 -0.03428 2.05172 A20 2.03613 -0.00004 0.00000 0.03343 0.03308 2.06921 A21 1.97649 0.00008 0.00000 -0.01025 -0.01032 1.96617 A22 2.10891 0.00125 0.00000 -0.04223 -0.04228 2.06664 A23 2.03994 -0.00116 0.00000 0.00841 0.00707 2.04701 A24 2.03070 -0.00007 0.00000 0.00539 0.00457 2.03527 A25 1.81813 0.00070 0.00000 -0.00085 -0.00072 1.81742 A26 1.69919 -0.00351 0.00000 -0.04697 -0.04773 1.65145 A27 1.76943 0.00049 0.00000 0.00412 0.00377 1.77320 A28 2.03153 0.00138 0.00000 -0.01203 -0.01251 2.01903 A29 2.08568 -0.00015 0.00000 0.04600 0.04558 2.13125 A30 1.97767 0.00013 0.00000 -0.00958 -0.00982 1.96785 D1 0.96605 -0.00174 0.00000 -0.02882 -0.02934 0.93671 D2 -1.72192 -0.00110 0.00000 0.00916 0.00883 -1.71309 D3 2.97250 -0.00004 0.00000 -0.01003 -0.01033 2.96217 D4 0.28454 0.00061 0.00000 0.02796 0.02783 0.31237 D5 -0.80824 0.00010 0.00000 0.03018 0.03041 -0.77783 D6 2.78698 0.00075 0.00000 0.06817 0.06858 2.85556 D7 0.24967 -0.00030 0.00000 0.03195 0.03220 0.28187 D8 -1.83892 -0.00071 0.00000 0.06219 0.06217 -1.77675 D9 2.42563 0.00005 0.00000 0.08464 0.08466 2.51029 D10 -1.92971 -0.00045 0.00000 0.08518 0.08512 -1.84459 D11 2.26488 -0.00085 0.00000 0.11543 0.11510 2.37998 D12 0.24625 -0.00010 0.00000 0.13787 0.13759 0.38384 D13 2.35766 -0.00063 0.00000 0.07520 0.07577 2.43343 D14 0.26906 -0.00104 0.00000 0.10545 0.10575 0.37481 D15 -1.74957 -0.00029 0.00000 0.12789 0.12824 -1.62133 D16 -1.23001 0.00270 0.00000 0.04087 0.04087 -1.18915 D17 3.13560 -0.00001 0.00000 0.06316 0.06277 -3.08481 D18 0.56892 0.00072 0.00000 0.05362 0.05364 0.62256 D19 1.45827 0.00195 0.00000 0.00801 0.00810 1.46637 D20 -0.45930 -0.00076 0.00000 0.03029 0.03000 -0.42929 D21 -3.02598 -0.00003 0.00000 0.02075 0.02087 -3.00511 D22 0.30602 -0.00080 0.00000 -0.03995 -0.03984 0.26618 D23 2.42872 -0.00075 0.00000 -0.07440 -0.07434 2.35438 D24 -1.84907 -0.00138 0.00000 -0.09220 -0.09191 -1.94098 D25 2.51194 -0.00110 0.00000 -0.10369 -0.10377 2.40817 D26 -1.64855 -0.00106 0.00000 -0.13813 -0.13826 -1.78681 D27 0.35684 -0.00168 0.00000 -0.15593 -0.15584 0.20101 D28 -1.76622 -0.00069 0.00000 -0.09152 -0.09153 -1.85775 D29 0.35647 -0.00065 0.00000 -0.12596 -0.12602 0.23045 D30 2.36187 -0.00128 0.00000 -0.14376 -0.14360 2.21827 D31 0.90841 -0.00122 0.00000 0.02065 0.02081 0.92922 D32 -1.74263 -0.00122 0.00000 0.08127 0.08115 -1.66147 D33 -0.87535 0.00127 0.00000 0.03217 0.03256 -0.84280 D34 2.75679 0.00127 0.00000 0.09280 0.09290 2.84969 D35 2.92331 -0.00003 0.00000 0.05303 0.05388 2.97719 D36 0.27227 -0.00003 0.00000 0.11365 0.11423 0.38649 D37 -1.17179 0.00177 0.00000 -0.00626 -0.00586 -1.17766 D38 0.67527 -0.00144 0.00000 -0.06736 -0.06723 0.60804 D39 -3.12882 0.00073 0.00000 -0.03394 -0.03413 3.12024 D40 1.48171 0.00147 0.00000 -0.06567 -0.06502 1.41669 D41 -2.95441 -0.00173 0.00000 -0.12678 -0.12639 -3.08080 D42 -0.47531 0.00044 0.00000 -0.09335 -0.09329 -0.56860 Item Value Threshold Converged? Maximum Force 0.004109 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.157483 0.001800 NO RMS Displacement 0.051324 0.001200 NO Predicted change in Energy=-8.805139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759886 -2.272937 1.462332 2 6 0 -0.576876 -0.912356 1.755737 3 6 0 -0.707367 0.044495 0.743448 4 6 0 0.900289 -0.329265 -0.472218 5 6 0 1.400307 -1.600579 -0.127959 6 6 0 0.515770 -2.681629 -0.115715 7 1 0 -0.468269 -2.951052 2.262913 8 1 0 0.094196 -0.656247 2.586825 9 1 0 2.229285 -1.637276 0.585729 10 1 0 -0.270203 -2.658216 -0.872475 11 1 0 0.841055 -3.692639 0.122099 12 1 0 -1.582910 -2.630757 0.849242 13 1 0 -0.509175 1.087919 0.979406 14 1 0 -1.454348 -0.103136 -0.034478 15 1 0 0.284061 -0.255663 -1.367277 16 1 0 1.543662 0.538121 -0.333541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.426942 1.399043 0.000000 4 C 3.205702 2.736019 2.049903 0.000000 5 C 2.765415 2.816241 2.812101 1.408819 0.000000 6 C 2.069918 2.797595 3.109016 2.410096 1.396862 7 H 1.088949 2.103640 3.367379 4.028357 3.321388 8 H 2.146538 1.098470 2.128751 3.180322 3.157172 9 H 3.179251 3.125534 3.387795 2.143916 1.094487 10 H 2.416517 3.170107 3.179147 2.637095 2.112700 11 H 2.524835 3.522680 4.092660 3.415993 2.179910 12 H 1.086869 2.187862 2.816868 3.634474 3.303902 13 H 3.404619 2.146712 1.087975 2.470266 3.478563 14 H 2.725941 2.151666 1.088552 2.405633 3.224923 15 H 3.628485 3.305401 2.351210 1.089167 2.142595 16 H 4.053830 3.311442 2.543758 1.088816 2.153335 6 7 8 9 10 6 C 0.000000 7 H 2.588202 0.000000 8 H 3.403471 2.384830 0.000000 9 H 2.125754 3.437404 3.086325 0.000000 10 H 1.091324 3.155256 4.013406 3.068569 0.000000 11 H 1.088351 2.616747 3.981501 2.523223 1.814966 12 H 2.310451 1.828518 3.119386 3.948325 2.165240 13 H 4.057006 4.238201 2.447441 3.883405 4.185702 14 H 3.246012 3.789589 3.094374 4.038242 2.938175 15 H 2.739600 4.583601 3.978874 3.083340 2.514816 16 H 3.386857 4.792052 3.472175 2.459164 3.714449 11 12 13 14 15 11 H 0.000000 12 H 2.744437 0.000000 13 H 5.041015 3.872777 0.000000 14 H 4.263558 2.680738 1.827547 0.000000 15 H 3.786989 3.746946 2.818042 2.195833 0.000000 16 H 4.312841 4.606106 2.498049 3.080376 1.812540 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 1.118778 1.160645 -0.059460 2 6 0 1.397742 -0.135186 0.402882 3 6 0 0.930486 -1.246240 -0.307436 4 6 0 -1.101267 -1.151901 -0.052135 5 6 0 -1.405061 0.138801 0.423856 6 6 0 -0.936032 1.240115 -0.296105 7 1 0 1.367461 1.954455 0.643272 8 1 0 1.540627 -0.270709 1.483555 9 1 0 -1.498769 0.264945 1.507004 10 1 0 -0.904492 1.117909 -1.380107 11 1 0 -1.151646 2.263225 0.005992 12 1 0 1.218933 1.439899 -1.105056 13 1 0 1.111299 -2.240423 0.095797 14 1 0 0.894220 -1.205299 -1.394613 15 1 0 -1.277701 -1.354098 -1.107726 16 1 0 -1.327808 -2.007308 0.582276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4917529 3.8490187 2.4314383 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 228.7576028409 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= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998255 0.000882 -0.002365 -0.058995 Ang= 6.77 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) = -234.538008185 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.003487678 0.001812476 0.011410114 2 6 -0.005426161 -0.002354444 -0.005984290 3 6 0.005805640 0.004352271 0.003890328 4 6 0.004038035 -0.000890931 -0.005323026 5 6 -0.003634363 0.001855450 0.004847624 6 6 0.003537447 -0.001017153 -0.007179225 7 1 -0.002023896 -0.004852458 -0.002711854 8 1 -0.004643836 -0.002278851 -0.002860760 9 1 0.001099386 -0.000306483 -0.004282607 10 1 0.000668327 -0.001473376 0.000803625 11 1 0.002008769 0.001470336 0.002396720 12 1 -0.002499016 0.003978293 0.002758678 13 1 -0.002594612 0.000729642 -0.000163061 14 1 -0.000810698 -0.000293755 0.002100875 15 1 0.000479222 -0.000346279 0.000306208 16 1 0.000508080 -0.000384737 -0.000009348 ------------------------------------------------------------------- Cartesian Forces: Max 0.011410114 RMS 0.003484075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006786181 RMS 0.001892601 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08780 0.00338 0.00599 0.01224 0.01435 Eigenvalues --- 0.01759 0.01910 0.02041 0.02127 0.02271 Eigenvalues --- 0.03371 0.04399 0.04641 0.04888 0.05182 Eigenvalues --- 0.05319 0.05503 0.05693 0.06240 0.06388 Eigenvalues --- 0.06554 0.07604 0.07965 0.09938 0.11220 Eigenvalues --- 0.12925 0.16349 0.31224 0.33067 0.35099 Eigenvalues --- 0.37211 0.37240 0.37479 0.37538 0.37769 Eigenvalues --- 0.37898 0.38042 0.38140 0.38350 0.39388 Eigenvalues --- 0.44206 0.570911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63532 -0.56058 -0.16031 -0.14766 0.14359 R1 D35 D4 D42 A10 1 0.13610 -0.12644 0.12110 -0.11967 -0.11726 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06703 0.13610 -0.00148 -0.08780 2 R2 -0.58092 -0.56058 -0.00018 0.00338 3 R3 0.00418 -0.00272 -0.00178 0.00599 4 R4 0.00348 -0.00152 0.00045 0.01224 5 R5 -0.06290 -0.14766 0.00052 0.01435 6 R6 0.00001 0.00367 0.00088 0.01759 7 R7 0.58072 0.63532 -0.00069 0.01910 8 R8 -0.00417 -0.00006 -0.00199 0.02041 9 R9 -0.00346 0.00191 -0.00271 0.02127 10 R10 -0.06600 -0.16031 -0.00217 0.02271 11 R11 -0.00346 0.00156 -0.00305 0.03371 12 R12 -0.00417 0.00007 -0.00017 0.04399 13 R13 0.06149 0.14359 -0.00063 0.04641 14 R14 0.00002 -0.00159 -0.00181 0.04888 15 R15 0.00348 -0.00205 -0.00164 0.05182 16 R16 0.00419 -0.00307 -0.00194 0.05319 17 A1 0.10639 0.10023 0.00105 0.05503 18 A2 -0.04981 -0.03326 -0.00169 0.05693 19 A3 -0.02546 -0.04724 -0.00087 0.06240 20 A4 0.05051 -0.00464 0.00170 0.06388 21 A5 0.00762 0.04172 -0.00035 0.06554 22 A6 -0.02014 -0.00079 0.00240 0.07604 23 A7 -0.01314 -0.00808 -0.00652 0.07965 24 A8 -0.00126 0.00929 0.00117 0.09938 25 A9 0.01416 -0.00618 -0.00306 0.11220 26 A10 -0.10760 -0.11726 -0.00620 0.12925 27 A11 0.04862 0.03252 0.00179 0.16349 28 A12 0.02118 0.03430 -0.00019 0.31224 29 A13 -0.05157 -0.00123 0.00141 0.33067 30 A14 -0.00505 0.00109 -0.00275 0.35099 31 A15 0.02062 -0.00126 -0.00127 0.37211 32 A16 -0.10483 -0.08691 -0.00060 0.37240 33 A17 -0.01408 -0.03325 0.00007 0.37479 34 A18 -0.04543 -0.02816 0.00071 0.37538 35 A19 0.03167 0.04757 -0.00136 0.37769 36 A20 0.05260 0.04903 -0.00078 0.37898 37 A21 0.02426 -0.00070 -0.00117 0.38042 38 A22 0.01323 0.01054 -0.00060 0.38140 39 A23 0.00125 -0.01347 -0.00043 0.38350 40 A24 -0.01428 -0.00524 0.00135 0.39388 41 A25 0.10626 0.09793 0.00449 0.44206 42 A26 0.01082 0.04300 0.01121 0.57091 43 A27 0.04584 -0.00148 0.000001000.00000 44 A28 -0.02211 -0.04920 0.000001000.00000 45 A29 -0.05480 -0.03211 0.000001000.00000 46 A30 -0.02277 -0.00265 0.000001000.00000 47 D1 0.05937 0.06744 0.000001000.00000 48 D2 0.05586 0.07994 0.000001000.00000 49 D3 0.16306 0.10860 0.000001000.00000 50 D4 0.15955 0.12110 0.000001000.00000 51 D5 -0.01306 -0.03497 0.000001000.00000 52 D6 -0.01657 -0.02247 0.000001000.00000 53 D7 0.01147 0.00907 0.000001000.00000 54 D8 0.00734 0.02486 0.000001000.00000 55 D9 0.01979 0.01662 0.000001000.00000 56 D10 -0.01054 -0.00102 0.000001000.00000 57 D11 -0.01466 0.01477 0.000001000.00000 58 D12 -0.00221 0.00653 0.000001000.00000 59 D13 0.00316 -0.01220 0.000001000.00000 60 D14 -0.00097 0.00359 0.000001000.00000 61 D15 0.01148 -0.00465 0.000001000.00000 62 D16 0.05023 0.04480 0.000001000.00000 63 D17 0.16311 0.10957 0.000001000.00000 64 D18 -0.01606 -0.01519 0.000001000.00000 65 D19 0.04963 0.03666 0.000001000.00000 66 D20 0.16250 0.10143 0.000001000.00000 67 D21 -0.01667 -0.02333 0.000001000.00000 68 D22 -0.01278 -0.01437 0.000001000.00000 69 D23 -0.00662 0.00539 0.000001000.00000 70 D24 0.00800 -0.00898 0.000001000.00000 71 D25 -0.01726 -0.02016 0.000001000.00000 72 D26 -0.01110 -0.00041 0.000001000.00000 73 D27 0.00352 -0.01478 0.000001000.00000 74 D28 -0.00634 -0.02143 0.000001000.00000 75 D29 -0.00018 -0.00168 0.000001000.00000 76 D30 0.01444 -0.01605 0.000001000.00000 77 D31 -0.05795 -0.05351 0.000001000.00000 78 D32 -0.05378 -0.03649 0.000001000.00000 79 D33 0.00806 0.01817 0.000001000.00000 80 D34 0.01223 0.03518 0.000001000.00000 81 D35 -0.16498 -0.12644 0.000001000.00000 82 D36 -0.16082 -0.10942 0.000001000.00000 83 D37 -0.04945 -0.04180 0.000001000.00000 84 D38 0.01330 0.04415 0.000001000.00000 85 D39 -0.16360 -0.10015 0.000001000.00000 86 D40 -0.04883 -0.06131 0.000001000.00000 87 D41 0.01392 0.02463 0.000001000.00000 88 D42 -0.16298 -0.11967 0.000001000.00000 RFO step: Lambda0=2.506197482D-05 Lambda=-2.97444026D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03425275 RMS(Int)= 0.00107536 Iteration 2 RMS(Cart)= 0.00103224 RMS(Int)= 0.00027816 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00027815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65287 -0.00240 0.00000 -0.00146 -0.00162 2.65125 R2 3.91158 0.00679 0.00000 0.00306 0.00290 3.91448 R3 2.05782 0.00049 0.00000 0.00011 0.00011 2.05793 R4 2.05388 -0.00097 0.00000 0.00092 0.00092 2.05481 R5 2.64381 0.00031 0.00000 0.00343 0.00341 2.64722 R6 2.07581 -0.00553 0.00000 -0.01109 -0.01109 2.06472 R7 3.87376 0.00535 0.00000 0.03455 0.03469 3.90845 R8 2.05597 0.00019 0.00000 0.00010 0.00010 2.05607 R9 2.05706 -0.00091 0.00000 0.00007 0.00007 2.05714 R10 2.66228 -0.00065 0.00000 -0.00899 -0.00887 2.65341 R11 2.05823 -0.00055 0.00000 -0.00174 -0.00174 2.05649 R12 2.05756 -0.00001 0.00000 0.00020 0.00020 2.05776 R13 2.63969 -0.00048 0.00000 0.00519 0.00526 2.64495 R14 2.06828 -0.00195 0.00000 -0.00100 -0.00100 2.06729 R15 2.06230 -0.00107 0.00000 -0.00304 -0.00304 2.05926 R16 2.05669 -0.00024 0.00000 -0.00064 -0.00064 2.05605 A1 1.84456 -0.00314 0.00000 -0.00958 -0.00961 1.83495 A2 1.99871 0.00398 0.00000 0.05845 0.05829 2.05700 A3 2.13612 -0.00297 0.00000 -0.04997 -0.05033 2.08579 A4 1.84678 0.00000 0.00000 -0.05384 -0.05299 1.79379 A5 1.54242 0.00317 0.00000 0.07791 0.07881 1.62123 A6 1.99598 -0.00132 0.00000 -0.02317 -0.02209 1.97388 A7 2.09379 0.00517 0.00000 -0.00350 -0.00374 2.09005 A8 2.05300 -0.00323 0.00000 -0.00458 -0.00444 2.04856 A9 2.03192 -0.00172 0.00000 0.00679 0.00684 2.03877 A10 1.80415 0.00059 0.00000 0.01411 0.01401 1.81817 A11 2.07375 0.00151 0.00000 0.02085 0.02067 2.09442 A12 2.08098 -0.00253 0.00000 -0.03051 -0.03065 2.05033 A13 1.73211 0.00115 0.00000 -0.00092 -0.00115 1.73097 A14 1.66055 0.00074 0.00000 0.01766 0.01795 1.67850 A15 1.99332 -0.00036 0.00000 -0.00789 -0.00800 1.98532 A16 1.87336 -0.00139 0.00000 -0.02944 -0.02940 1.84396 A17 1.60211 -0.00016 0.00000 0.01958 0.01981 1.62192 A18 1.81587 0.00173 0.00000 -0.00590 -0.00643 1.80944 A19 2.05172 0.00085 0.00000 0.01589 0.01604 2.06776 A20 2.06921 -0.00093 0.00000 -0.00639 -0.00685 2.06237 A21 1.96617 0.00010 0.00000 0.00386 0.00386 1.97002 A22 2.06664 0.00188 0.00000 0.01879 0.01865 2.08529 A23 2.04701 -0.00093 0.00000 -0.00477 -0.00526 2.04175 A24 2.03527 -0.00016 0.00000 0.00652 0.00628 2.04155 A25 1.81742 0.00164 0.00000 0.00821 0.00808 1.82550 A26 1.65145 -0.00070 0.00000 0.01019 0.01001 1.66146 A27 1.77320 -0.00071 0.00000 -0.01443 -0.01439 1.75880 A28 2.01903 -0.00020 0.00000 0.00958 0.00951 2.02853 A29 2.13125 -0.00070 0.00000 -0.01766 -0.01767 2.11358 A30 1.96785 0.00074 0.00000 0.00743 0.00751 1.97536 D1 0.93671 -0.00138 0.00000 0.01956 0.01934 0.95605 D2 -1.71309 -0.00134 0.00000 0.02049 0.02034 -1.69275 D3 2.96217 -0.00127 0.00000 -0.02114 -0.02154 2.94063 D4 0.31237 -0.00123 0.00000 -0.02021 -0.02055 0.29183 D5 -0.77783 -0.00206 0.00000 -0.05194 -0.05164 -0.82947 D6 2.85556 -0.00202 0.00000 -0.05101 -0.05065 2.80491 D7 0.28187 0.00062 0.00000 -0.03634 -0.03635 0.24552 D8 -1.77675 0.00070 0.00000 -0.05165 -0.05170 -1.82845 D9 2.51029 0.00025 0.00000 -0.05940 -0.05939 2.45091 D10 -1.84459 -0.00238 0.00000 -0.07179 -0.07228 -1.91687 D11 2.37998 -0.00231 0.00000 -0.08709 -0.08764 2.29235 D12 0.38384 -0.00276 0.00000 -0.09484 -0.09532 0.28852 D13 2.43343 -0.00196 0.00000 -0.06551 -0.06495 2.36848 D14 0.37481 -0.00188 0.00000 -0.08081 -0.08030 0.29451 D15 -1.62133 -0.00233 0.00000 -0.08856 -0.08799 -1.70932 D16 -1.18915 0.00101 0.00000 -0.00432 -0.00411 -1.19325 D17 -3.08481 -0.00144 0.00000 -0.02161 -0.02164 -3.10645 D18 0.62256 0.00131 0.00000 0.01431 0.01418 0.63673 D19 1.46637 0.00053 0.00000 -0.00828 -0.00814 1.45824 D20 -0.42929 -0.00192 0.00000 -0.02558 -0.02567 -0.45497 D21 -3.00511 0.00083 0.00000 0.01035 0.01014 -2.99497 D22 0.26618 -0.00262 0.00000 -0.01889 -0.01867 0.24752 D23 2.35438 -0.00207 0.00000 -0.00081 -0.00077 2.35362 D24 -1.94098 -0.00176 0.00000 0.00798 0.00797 -1.93301 D25 2.40817 -0.00034 0.00000 0.00826 0.00840 2.41657 D26 -1.78681 0.00022 0.00000 0.02634 0.02630 -1.76052 D27 0.20101 0.00053 0.00000 0.03513 0.03504 0.23604 D28 -1.85775 -0.00034 0.00000 0.00393 0.00401 -1.85374 D29 0.23045 0.00021 0.00000 0.02200 0.02191 0.25236 D30 2.21827 0.00053 0.00000 0.03079 0.03065 2.24892 D31 0.92922 -0.00045 0.00000 0.01610 0.01610 0.94532 D32 -1.66147 -0.00188 0.00000 -0.02429 -0.02425 -1.68572 D33 -0.84280 0.00021 0.00000 0.00330 0.00337 -0.83943 D34 2.84969 -0.00121 0.00000 -0.03709 -0.03698 2.81271 D35 2.97719 0.00013 0.00000 -0.01842 -0.01828 2.95891 D36 0.38649 -0.00129 0.00000 -0.05881 -0.05863 0.32787 D37 -1.17766 -0.00002 0.00000 -0.00481 -0.00477 -1.18242 D38 0.60804 -0.00002 0.00000 0.01505 0.01504 0.62308 D39 3.12024 -0.00002 0.00000 0.01720 0.01712 3.13736 D40 1.41669 0.00115 0.00000 0.03176 0.03199 1.44868 D41 -3.08080 0.00115 0.00000 0.05162 0.05179 -3.02900 D42 -0.56860 0.00114 0.00000 0.05377 0.05387 -0.51473 Item Value Threshold Converged? Maximum Force 0.006786 0.000450 NO RMS Force 0.001893 0.000300 NO Maximum Displacement 0.125499 0.001800 NO RMS Displacement 0.034287 0.001200 NO Predicted change in Energy=-1.616874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775755 -2.274624 1.460123 2 6 0 -0.573892 -0.919318 1.761386 3 6 0 -0.698269 0.043329 0.751330 4 6 0 0.909076 -0.322647 -0.497754 5 6 0 1.395396 -1.587106 -0.128698 6 6 0 0.521818 -2.680358 -0.102761 7 1 0 -0.488051 -3.010767 2.209293 8 1 0 0.102379 -0.683405 2.586479 9 1 0 2.240436 -1.610643 0.565639 10 1 0 -0.251070 -2.697522 -0.870762 11 1 0 0.871265 -3.672471 0.175400 12 1 0 -1.649321 -2.570942 0.884428 13 1 0 -0.510542 1.091859 0.973011 14 1 0 -1.469266 -0.114571 -0.000773 15 1 0 0.300476 -0.242857 -1.396377 16 1 0 1.554911 0.540824 -0.345894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402983 0.000000 3 C 2.425138 1.400847 0.000000 4 C 3.237615 2.767476 2.068262 0.000000 5 C 2.776856 2.810063 2.795747 1.404124 0.000000 6 C 2.071454 2.788706 3.104280 2.421732 1.399647 7 H 1.089007 2.140595 3.390774 4.062764 3.322707 8 H 2.138171 1.092601 2.130013 3.208333 3.140184 9 H 3.215335 3.134993 3.377290 2.135944 1.093960 10 H 2.426347 3.192871 3.216121 2.669289 2.120032 11 H 2.513397 3.490512 4.074592 3.417000 2.171621 12 H 1.087357 2.157188 2.785072 3.675684 3.356287 13 H 3.411865 2.161107 1.088025 2.485818 3.467450 14 H 2.698333 2.134131 1.088590 2.438606 3.223510 15 H 3.666871 3.345682 2.385800 1.088249 2.147759 16 H 4.076818 3.332333 2.555038 1.088920 2.144926 6 7 8 9 10 6 C 0.000000 7 H 2.544523 0.000000 8 H 3.375761 2.430533 0.000000 9 H 2.131829 3.479451 3.084615 0.000000 10 H 1.089714 3.105000 4.016729 3.074436 0.000000 11 H 1.088014 2.534228 3.916504 2.505604 1.817861 12 H 2.387542 1.815836 3.086783 4.019205 2.247625 13 H 4.056189 4.284908 2.475988 3.877801 4.222112 14 H 3.249320 3.772947 3.080181 4.039919 2.985384 15 H 2.768365 4.613454 4.012041 3.079577 2.570186 16 H 3.391520 4.828713 3.493909 2.435087 3.744856 11 12 13 14 15 11 H 0.000000 12 H 2.840675 0.000000 13 H 5.024381 3.836766 0.000000 14 H 4.262367 2.617205 1.822877 0.000000 15 H 3.815565 3.797863 2.837819 2.257467 0.000000 16 H 4.300114 4.632913 2.511820 3.113567 1.814188 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 1.284664 0.989255 -0.067882 2 6 0 1.364303 -0.325746 0.414601 3 6 0 0.742661 -1.363978 -0.291098 4 6 0 -1.278947 -0.988129 -0.068517 5 6 0 -1.368788 0.327450 0.413921 6 6 0 -0.740895 1.362852 -0.288008 7 1 0 1.607664 1.793610 0.591376 8 1 0 1.473085 -0.459271 1.493543 9 1 0 -1.473405 0.453441 1.495555 10 1 0 -0.739645 1.276640 -1.374305 11 1 0 -0.796793 2.392247 0.059840 12 1 0 1.491419 1.188359 -1.116670 13 1 0 0.773934 -2.380162 0.096446 14 1 0 0.752940 -1.308837 -1.378242 15 1 0 -1.485560 -1.169889 -1.121398 16 1 0 -1.621623 -1.796366 0.575745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4839963 3.8294801 2.4167374 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 228.4042313803 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= 3.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997391 0.000327 0.002551 0.072145 Ang= 8.28 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) = -234.539576868 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000693631 -0.000126450 0.005374910 2 6 -0.002377475 0.000791956 -0.004168401 3 6 0.000049446 0.001955570 0.005907758 4 6 0.003790412 -0.000857539 -0.002667140 5 6 -0.002025544 -0.000764510 0.001916318 6 6 0.003432101 -0.000416746 -0.004712777 7 1 -0.001993905 0.000042064 0.000673334 8 1 -0.001273162 -0.000350281 -0.000377018 9 1 -0.000096595 -0.000677663 -0.002546654 10 1 -0.000391791 -0.001039370 0.000720639 11 1 0.001644195 0.000958204 0.000934202 12 1 0.000507406 0.001154724 -0.001850207 13 1 -0.001344947 -0.000093195 0.001244107 14 1 0.000674304 0.000166342 -0.000706704 15 1 -0.001615283 -0.000519720 0.001001928 16 1 0.000327207 -0.000223386 -0.000744295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005907758 RMS 0.001989465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004211570 RMS 0.001222033 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08787 0.00204 0.00563 0.01219 0.01457 Eigenvalues --- 0.01782 0.01926 0.02072 0.02179 0.02407 Eigenvalues --- 0.03572 0.04481 0.04692 0.04913 0.05242 Eigenvalues --- 0.05343 0.05660 0.05690 0.06284 0.06419 Eigenvalues --- 0.06630 0.07668 0.08415 0.10026 0.11582 Eigenvalues --- 0.12820 0.16484 0.31275 0.33099 0.35125 Eigenvalues --- 0.37227 0.37311 0.37481 0.37547 0.37772 Eigenvalues --- 0.37901 0.38044 0.38141 0.38397 0.39439 Eigenvalues --- 0.44209 0.570151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63558 -0.55898 -0.16039 -0.14791 0.14447 R1 D35 D4 D42 A10 1 0.13502 -0.12606 0.12327 -0.11942 -0.11708 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06560 0.13502 -0.00004 -0.08787 2 R2 -0.58010 -0.55898 -0.00161 0.00204 3 R3 0.00417 -0.00272 0.00136 0.00563 4 R4 0.00346 -0.00149 0.00004 0.01219 5 R5 -0.06278 -0.14791 -0.00016 0.01457 6 R6 -0.00001 0.00358 -0.00011 0.01782 7 R7 0.58046 0.63558 0.00027 0.01926 8 R8 -0.00418 -0.00008 0.00012 0.02072 9 R9 -0.00347 0.00190 0.00016 0.02179 10 R10 -0.06586 -0.16039 -0.00019 0.02407 11 R11 -0.00347 0.00158 0.00015 0.03572 12 R12 -0.00418 0.00004 -0.00121 0.04481 13 R13 0.06323 0.14447 0.00045 0.04692 14 R14 -0.00001 -0.00164 0.00016 0.04913 15 R15 0.00346 -0.00208 0.00048 0.05242 16 R16 0.00417 -0.00308 -0.00007 0.05343 17 A1 0.10521 0.09906 -0.00077 0.05660 18 A2 -0.04700 -0.03130 -0.00081 0.05690 19 A3 -0.03038 -0.05230 0.00073 0.06284 20 A4 0.04741 -0.00551 -0.00038 0.06419 21 A5 0.01108 0.04483 0.00080 0.06630 22 A6 -0.02247 -0.00087 0.00028 0.07668 23 A7 -0.01402 -0.00790 0.00102 0.08415 24 A8 -0.00171 0.00832 0.00012 0.10026 25 A9 0.01546 -0.00552 0.00185 0.11582 26 A10 -0.10737 -0.11708 -0.00123 0.12820 27 A11 0.05017 0.03345 -0.00074 0.16484 28 A12 0.02390 0.03714 -0.00002 0.31275 29 A13 -0.04859 0.00199 0.00336 0.33099 30 A14 -0.00838 -0.00354 0.00028 0.35125 31 A15 0.02233 -0.00033 0.00027 0.37227 32 A16 -0.10544 -0.08737 0.00140 0.37311 33 A17 -0.01187 -0.03199 -0.00032 0.37481 34 A18 -0.04706 -0.02804 -0.00062 0.37547 35 A19 0.03088 0.04678 0.00011 0.37772 36 A20 0.05016 0.04684 -0.00028 0.37901 37 A21 0.02382 -0.00107 0.00010 0.38044 38 A22 0.01433 0.01149 -0.00028 0.38141 39 A23 0.00121 -0.01364 0.00137 0.38397 40 A24 -0.01502 -0.00502 0.00085 0.39439 41 A25 0.10715 0.09973 0.00246 0.44209 42 A26 0.01001 0.04205 0.00964 0.57015 43 A27 0.04691 -0.00050 0.000001000.00000 44 A28 -0.02291 -0.05008 0.000001000.00000 45 A29 -0.05438 -0.03271 0.000001000.00000 46 A30 -0.02292 -0.00230 0.000001000.00000 47 D1 0.05841 0.06523 0.000001000.00000 48 D2 0.05455 0.07771 0.000001000.00000 49 D3 0.16602 0.11079 0.000001000.00000 50 D4 0.16216 0.12327 0.000001000.00000 51 D5 -0.01006 -0.03161 0.000001000.00000 52 D6 -0.01391 -0.01913 0.000001000.00000 53 D7 0.00984 0.00886 0.000001000.00000 54 D8 0.00422 0.02282 0.000001000.00000 55 D9 0.01661 0.01472 0.000001000.00000 56 D10 -0.00753 0.00185 0.000001000.00000 57 D11 -0.01314 0.01581 0.000001000.00000 58 D12 -0.00075 0.00771 0.000001000.00000 59 D13 0.00526 -0.00858 0.000001000.00000 60 D14 -0.00035 0.00538 0.000001000.00000 61 D15 0.01203 -0.00272 0.000001000.00000 62 D16 0.05132 0.04690 0.000001000.00000 63 D17 0.16367 0.11087 0.000001000.00000 64 D18 -0.01412 -0.01333 0.000001000.00000 65 D19 0.05051 0.03829 0.000001000.00000 66 D20 0.16286 0.10226 0.000001000.00000 67 D21 -0.01493 -0.02194 0.000001000.00000 68 D22 -0.01128 -0.01301 0.000001000.00000 69 D23 -0.00648 0.00560 0.000001000.00000 70 D24 0.00707 -0.00947 0.000001000.00000 71 D25 -0.01601 -0.01859 0.000001000.00000 72 D26 -0.01122 0.00002 0.000001000.00000 73 D27 0.00234 -0.01506 0.000001000.00000 74 D28 -0.00443 -0.01936 0.000001000.00000 75 D29 0.00036 -0.00075 0.000001000.00000 76 D30 0.01392 -0.01582 0.000001000.00000 77 D31 -0.05680 -0.05358 0.000001000.00000 78 D32 -0.05339 -0.03717 0.000001000.00000 79 D33 0.00999 0.01993 0.000001000.00000 80 D34 0.01339 0.03633 0.000001000.00000 81 D35 -0.16461 -0.12606 0.000001000.00000 82 D36 -0.16120 -0.10965 0.000001000.00000 83 D37 -0.05081 -0.04272 0.000001000.00000 84 D38 0.01312 0.04430 0.000001000.00000 85 D39 -0.16360 -0.10055 0.000001000.00000 86 D40 -0.04958 -0.06158 0.000001000.00000 87 D41 0.01434 0.02543 0.000001000.00000 88 D42 -0.16238 -0.11942 0.000001000.00000 RFO step: Lambda0=1.695107445D-08 Lambda=-1.39095045D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05747789 RMS(Int)= 0.00205683 Iteration 2 RMS(Cart)= 0.00227003 RMS(Int)= 0.00040362 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00040361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65125 -0.00016 0.00000 0.01404 0.01419 2.66544 R2 3.91448 0.00421 0.00000 -0.06223 -0.06218 3.85230 R3 2.05793 -0.00009 0.00000 -0.00029 -0.00029 2.05764 R4 2.05481 0.00026 0.00000 0.00358 0.00358 2.05839 R5 2.64722 -0.00269 0.00000 -0.01246 -0.01226 2.63496 R6 2.06472 -0.00115 0.00000 0.00388 0.00388 2.06860 R7 3.90845 0.00414 0.00000 -0.05294 -0.05300 3.85544 R8 2.05607 -0.00007 0.00000 -0.00002 -0.00002 2.05605 R9 2.05714 -0.00001 0.00000 0.00125 0.00125 2.05838 R10 2.65341 0.00030 0.00000 0.01339 0.01316 2.66657 R11 2.05649 0.00004 0.00000 -0.00024 -0.00024 2.05625 R12 2.05776 -0.00009 0.00000 0.00047 0.00047 2.05823 R13 2.64495 -0.00204 0.00000 -0.00083 -0.00092 2.64403 R14 2.06729 -0.00168 0.00000 0.00093 0.00093 2.06822 R15 2.05926 -0.00021 0.00000 -0.00222 -0.00222 2.05704 R16 2.05605 -0.00011 0.00000 0.00115 0.00115 2.05720 A1 1.83495 0.00030 0.00000 0.04016 0.03925 1.87420 A2 2.05700 -0.00045 0.00000 0.01283 0.01213 2.06913 A3 2.08579 -0.00012 0.00000 -0.02978 -0.02975 2.05604 A4 1.79379 0.00182 0.00000 0.00920 0.00849 1.80228 A5 1.62123 -0.00174 0.00000 -0.01064 -0.00964 1.61159 A6 1.97388 0.00034 0.00000 -0.00919 -0.00941 1.96448 A7 2.09005 0.00246 0.00000 -0.02310 -0.02326 2.06679 A8 2.04856 -0.00166 0.00000 -0.00135 -0.00149 2.04707 A9 2.03877 -0.00064 0.00000 0.01757 0.01772 2.05649 A10 1.81817 0.00019 0.00000 0.02327 0.02281 1.84097 A11 2.09442 -0.00034 0.00000 0.02415 0.02309 2.11751 A12 2.05033 -0.00002 0.00000 -0.01490 -0.01467 2.03566 A13 1.73097 0.00245 0.00000 0.03075 0.03001 1.76098 A14 1.67850 -0.00209 0.00000 -0.04027 -0.04050 1.63800 A15 1.98532 0.00000 0.00000 -0.02003 -0.01955 1.96577 A16 1.84396 0.00041 0.00000 0.00627 0.00546 1.84942 A17 1.62192 -0.00174 0.00000 0.01629 0.01601 1.63793 A18 1.80944 0.00092 0.00000 0.00183 0.00222 1.81166 A19 2.06776 0.00056 0.00000 0.01611 0.01602 2.08379 A20 2.06237 -0.00066 0.00000 -0.03889 -0.03876 2.02361 A21 1.97002 0.00036 0.00000 0.01083 0.01074 1.98076 A22 2.08529 0.00155 0.00000 0.00954 0.00892 2.09422 A23 2.04175 -0.00082 0.00000 0.00075 0.00100 2.04275 A24 2.04155 -0.00047 0.00000 -0.00107 -0.00105 2.04050 A25 1.82550 0.00012 0.00000 -0.00600 -0.00725 1.81825 A26 1.66146 -0.00173 0.00000 0.03888 0.03894 1.70040 A27 1.75880 0.00145 0.00000 0.02585 0.02583 1.78463 A28 2.02853 0.00078 0.00000 0.01969 0.01957 2.04810 A29 2.11358 -0.00106 0.00000 -0.05613 -0.05605 2.05753 A30 1.97536 0.00035 0.00000 0.00558 0.00439 1.97975 D1 0.95605 -0.00131 0.00000 0.01981 0.01993 0.97599 D2 -1.69275 -0.00143 0.00000 0.02962 0.02961 -1.66315 D3 2.94063 0.00094 0.00000 0.06601 0.06625 3.00689 D4 0.29183 0.00082 0.00000 0.07583 0.07593 0.36775 D5 -0.82947 0.00066 0.00000 0.01904 0.01961 -0.80986 D6 2.80491 0.00054 0.00000 0.02886 0.02928 2.83419 D7 0.24552 0.00008 0.00000 -0.08443 -0.08407 0.16145 D8 -1.82845 -0.00018 0.00000 -0.11736 -0.11696 -1.94541 D9 2.45091 -0.00038 0.00000 -0.13779 -0.13804 2.31287 D10 -1.91687 -0.00042 0.00000 -0.12161 -0.12150 -2.03837 D11 2.29235 -0.00068 0.00000 -0.15455 -0.15439 2.13796 D12 0.28852 -0.00088 0.00000 -0.17498 -0.17547 0.11305 D13 2.36848 -0.00058 0.00000 -0.11064 -0.11040 2.25808 D14 0.29451 -0.00084 0.00000 -0.14358 -0.14329 0.15122 D15 -1.70932 -0.00105 0.00000 -0.16400 -0.16437 -1.87369 D16 -1.19325 0.00257 0.00000 0.06128 0.06215 -1.13110 D17 -3.10645 -0.00046 0.00000 -0.00490 -0.00496 -3.11142 D18 0.63673 0.00017 0.00000 0.02125 0.02156 0.65829 D19 1.45824 0.00240 0.00000 0.04641 0.04709 1.50532 D20 -0.45497 -0.00063 0.00000 -0.01977 -0.02003 -0.47500 D21 -2.99497 0.00000 0.00000 0.00639 0.00649 -2.98848 D22 0.24752 -0.00100 0.00000 -0.06574 -0.06613 0.18139 D23 2.35362 -0.00093 0.00000 -0.04140 -0.04182 2.31180 D24 -1.93301 -0.00091 0.00000 -0.02507 -0.02545 -1.95846 D25 2.41657 -0.00028 0.00000 -0.01796 -0.01754 2.39903 D26 -1.76052 -0.00022 0.00000 0.00638 0.00677 -1.75375 D27 0.23604 -0.00019 0.00000 0.02270 0.02313 0.25918 D28 -1.85374 -0.00028 0.00000 -0.04186 -0.04188 -1.89562 D29 0.25236 -0.00021 0.00000 -0.01752 -0.01758 0.23478 D30 2.24892 -0.00019 0.00000 -0.00119 -0.00121 2.24771 D31 0.94532 -0.00067 0.00000 0.03752 0.03691 0.98224 D32 -1.68572 -0.00106 0.00000 0.01891 0.01855 -1.66717 D33 -0.83943 0.00095 0.00000 0.00747 0.00725 -0.83218 D34 2.81271 0.00056 0.00000 -0.01114 -0.01112 2.80159 D35 2.95891 0.00042 0.00000 0.02246 0.02216 2.98108 D36 0.32787 0.00003 0.00000 0.00385 0.00380 0.33167 D37 -1.18242 0.00195 0.00000 0.04717 0.04724 -1.13519 D38 0.62308 0.00028 0.00000 0.09720 0.09709 0.72017 D39 3.13736 0.00056 0.00000 0.04840 0.04861 -3.09722 D40 1.44868 0.00224 0.00000 0.06630 0.06616 1.51484 D41 -3.02900 0.00057 0.00000 0.11633 0.11602 -2.91299 D42 -0.51473 0.00085 0.00000 0.06753 0.06754 -0.44719 Item Value Threshold Converged? Maximum Force 0.004212 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.217448 0.001800 NO RMS Displacement 0.057270 0.001200 NO Predicted change in Energy=-8.761999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775520 -2.259429 1.422273 2 6 0 -0.565730 -0.911562 1.781060 3 6 0 -0.664446 0.062497 0.788234 4 6 0 0.859320 -0.327910 -0.511069 5 6 0 1.375636 -1.586661 -0.136730 6 6 0 0.530544 -2.700303 -0.079565 7 1 0 -0.575030 -3.032308 2.162591 8 1 0 0.103273 -0.715138 2.624934 9 1 0 2.245304 -1.590129 0.527722 10 1 0 -0.203254 -2.812591 -0.875710 11 1 0 0.955538 -3.645437 0.253902 12 1 0 -1.638846 -2.491013 0.799771 13 1 0 -0.484436 1.113052 1.006637 14 1 0 -1.439941 -0.082563 0.037216 15 1 0 0.225405 -0.251291 -1.392142 16 1 0 1.531774 0.519567 -0.385053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410491 0.000000 3 C 2.409498 1.394359 0.000000 4 C 3.184537 2.761390 2.040213 0.000000 5 C 2.740544 2.811153 2.781585 1.411087 0.000000 6 C 2.038551 2.804164 3.132752 2.433626 1.399159 7 H 1.088856 2.154812 3.387428 4.064429 3.343930 8 H 2.145579 1.094656 2.137188 3.249010 3.163108 9 H 3.220801 3.151702 3.356439 2.143184 1.094455 10 H 2.431913 3.286902 3.353735 2.726841 2.131171 11 H 2.506526 3.481457 4.081499 3.405940 2.137202 12 H 1.089253 2.146898 2.733130 3.555017 3.283594 13 H 3.410442 2.169194 1.088012 2.487063 3.472119 14 H 2.664317 2.119546 1.089250 2.376428 3.196880 15 H 3.599361 3.336325 2.375781 1.088121 2.163864 16 H 4.038918 3.337619 2.531580 1.089170 2.126556 6 7 8 9 10 6 C 0.000000 7 H 2.521862 0.000000 8 H 3.381975 2.458279 0.000000 9 H 2.131123 3.564682 3.122852 0.000000 10 H 1.088538 3.068838 4.092405 3.075626 0.000000 11 H 1.088623 2.522233 3.864557 2.441877 1.820016 12 H 2.350168 1.811625 3.085439 3.996527 2.229702 13 H 4.092883 4.304468 2.511288 3.871437 4.362679 14 H 3.278568 3.737150 3.078628 4.011781 3.133030 15 H 2.795287 4.583763 4.045611 3.091660 2.647774 16 H 3.385756 4.852312 3.553186 2.406886 3.788713 11 12 13 14 15 11 H 0.000000 12 H 2.891626 0.000000 13 H 5.028256 3.790085 0.000000 14 H 4.298761 2.534104 1.811702 0.000000 15 H 3.842237 3.646405 2.849464 2.201115 0.000000 16 H 4.252949 4.529926 2.520739 3.061366 1.820727 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 1.016891 1.218697 -0.105355 2 6 0 1.414138 -0.030577 0.415218 3 6 0 1.015200 -1.186121 -0.255455 4 6 0 -1.018726 -1.230289 -0.101635 5 6 0 -1.396403 0.028051 0.413253 6 6 0 -1.016269 1.198676 -0.252163 7 1 0 1.216184 2.114107 0.481272 8 1 0 1.572906 -0.096230 1.496308 9 1 0 -1.543839 0.098975 1.495410 10 1 0 -1.078862 1.198954 -1.338900 11 1 0 -1.289747 2.151652 0.197443 12 1 0 1.137045 1.384737 -1.175152 13 1 0 1.271348 -2.174789 0.119638 14 1 0 1.005280 -1.140321 -1.343696 15 1 0 -1.167315 -1.441201 -1.158727 16 1 0 -1.211978 -2.086503 0.543224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4866118 3.8743497 2.4259742 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 228.8163260710 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= 3.02D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994254 -0.000756 -0.003487 -0.106987 Ang= -12.29 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) = -234.539635597 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.003933854 0.001503186 0.004783884 2 6 0.000511105 -0.007622701 0.000265542 3 6 -0.003920414 0.004887416 -0.001468850 4 6 0.012714345 -0.004747856 0.000804707 5 6 -0.004158251 0.006643704 -0.004687993 6 6 0.008186276 -0.002370450 -0.001125854 7 1 -0.000299384 0.000551804 0.000616768 8 1 -0.002515441 0.000233479 -0.001244855 9 1 -0.001912262 0.000376804 -0.001393927 10 1 -0.002063153 0.000229926 0.001688212 11 1 -0.001270246 -0.000855052 -0.000113812 12 1 0.000474633 0.000964945 0.000090916 13 1 0.000564216 -0.000480356 0.002595157 14 1 -0.000277674 0.000346010 0.000471824 15 1 -0.000755684 -0.001252523 0.000973450 16 1 -0.001344212 0.001591665 -0.002255169 ------------------------------------------------------------------- Cartesian Forces: Max 0.012714345 RMS 0.003316535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006219217 RMS 0.001630884 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08741 -0.00314 0.00779 0.01119 0.01459 Eigenvalues --- 0.01808 0.01969 0.02003 0.02170 0.02392 Eigenvalues --- 0.03656 0.04344 0.04722 0.04895 0.05293 Eigenvalues --- 0.05337 0.05538 0.05761 0.06305 0.06418 Eigenvalues --- 0.06614 0.07528 0.08397 0.10002 0.11802 Eigenvalues --- 0.12728 0.16507 0.31233 0.32364 0.35131 Eigenvalues --- 0.37228 0.37347 0.37478 0.37551 0.37772 Eigenvalues --- 0.37909 0.38046 0.38142 0.38427 0.39511 Eigenvalues --- 0.43618 0.533591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.63538 -0.56156 -0.15856 -0.14926 0.14362 R1 D4 D42 A10 D17 1 0.13604 0.12424 -0.11690 -0.11656 0.11572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06545 0.13604 0.00120 -0.08741 2 R2 -0.58045 -0.56156 -0.00215 -0.00314 3 R3 0.00416 -0.00285 0.00209 0.00779 4 R4 0.00345 -0.00130 -0.00131 0.01119 5 R5 -0.06253 -0.14926 0.00050 0.01459 6 R6 -0.00003 0.00434 0.00022 0.01808 7 R7 0.58163 0.63538 -0.00071 0.01969 8 R8 -0.00419 -0.00019 0.00016 0.02003 9 R9 -0.00348 0.00190 0.00008 0.02170 10 R10 -0.06568 -0.15856 -0.00048 0.02392 11 R11 -0.00348 0.00160 -0.00044 0.03656 12 R12 -0.00419 -0.00006 0.00068 0.04344 13 R13 0.06284 0.14362 -0.00138 0.04722 14 R14 -0.00003 -0.00081 -0.00024 0.04895 15 R15 0.00345 -0.00238 -0.00067 0.05293 16 R16 0.00416 -0.00306 -0.00033 0.05337 17 A1 0.10581 0.10183 -0.00070 0.05538 18 A2 -0.05337 -0.03141 -0.00249 0.05761 19 A3 -0.03056 -0.05150 -0.00137 0.06305 20 A4 0.04600 -0.01189 0.00095 0.06418 21 A5 0.01262 0.04240 -0.00106 0.06614 22 A6 -0.02393 -0.00371 -0.00125 0.07528 23 A7 -0.00826 -0.00251 0.00097 0.08397 24 A8 -0.00382 0.00352 -0.00048 0.10002 25 A9 0.01224 -0.00703 -0.00408 0.11802 26 A10 -0.10677 -0.11656 0.00157 0.12728 27 A11 0.05372 0.03947 0.00027 0.16507 28 A12 0.02353 0.03799 0.00326 0.31233 29 A13 -0.04593 0.00267 0.00301 0.32364 30 A14 -0.00999 -0.00898 -0.00059 0.35131 31 A15 0.02211 -0.00200 -0.00059 0.37228 32 A16 -0.10767 -0.08935 -0.00381 0.37347 33 A17 -0.00973 -0.02790 0.00084 0.37478 34 A18 -0.04978 -0.02810 0.00141 0.37551 35 A19 0.03213 0.04511 -0.00013 0.37772 36 A20 0.05163 0.04546 0.00069 0.37909 37 A21 0.02514 0.00339 -0.00031 0.38046 38 A22 0.00841 0.00265 0.00073 0.38142 39 A23 0.00410 -0.00962 -0.00393 0.38427 40 A24 -0.01228 -0.00061 -0.00182 0.39511 41 A25 0.10667 0.09626 0.00561 0.43618 42 A26 0.00928 0.04429 -0.00981 0.53359 43 A27 0.05127 0.00372 0.000001000.00000 44 A28 -0.02876 -0.05409 0.000001000.00000 45 A29 -0.05418 -0.03672 0.000001000.00000 46 A30 -0.02672 -0.00327 0.000001000.00000 47 D1 0.05741 0.06703 0.000001000.00000 48 D2 0.05352 0.08145 0.000001000.00000 49 D3 0.16464 0.10982 0.000001000.00000 50 D4 0.16075 0.12424 0.000001000.00000 51 D5 -0.00891 -0.02382 0.000001000.00000 52 D6 -0.01280 -0.00941 0.000001000.00000 53 D7 0.00811 0.00349 0.000001000.00000 54 D8 0.00339 0.01613 0.000001000.00000 55 D9 0.01583 0.00513 0.000001000.00000 56 D10 -0.01011 -0.00601 0.000001000.00000 57 D11 -0.01483 0.00663 0.000001000.00000 58 D12 -0.00239 -0.00437 0.000001000.00000 59 D13 0.00441 -0.01209 0.000001000.00000 60 D14 -0.00031 0.00055 0.000001000.00000 61 D15 0.01214 -0.01045 0.000001000.00000 62 D16 0.05035 0.05019 0.000001000.00000 63 D17 0.16334 0.11572 0.000001000.00000 64 D18 -0.01363 -0.01251 0.000001000.00000 65 D19 0.04961 0.03874 0.000001000.00000 66 D20 0.16259 0.10427 0.000001000.00000 67 D21 -0.01438 -0.02396 0.000001000.00000 68 D22 -0.00638 -0.01777 0.000001000.00000 69 D23 -0.00347 -0.00311 0.000001000.00000 70 D24 0.01041 -0.01339 0.000001000.00000 71 D25 -0.01631 -0.02430 0.000001000.00000 72 D26 -0.01341 -0.00964 0.000001000.00000 73 D27 0.00047 -0.01992 0.000001000.00000 74 D28 -0.00324 -0.02810 0.000001000.00000 75 D29 -0.00033 -0.01344 0.000001000.00000 76 D30 0.01355 -0.02372 0.000001000.00000 77 D31 -0.05710 -0.04457 0.000001000.00000 78 D32 -0.05412 -0.02787 0.000001000.00000 79 D33 0.01102 0.02827 0.000001000.00000 80 D34 0.01400 0.04498 0.000001000.00000 81 D35 -0.16250 -0.11432 0.000001000.00000 82 D36 -0.15952 -0.09761 0.000001000.00000 83 D37 -0.05279 -0.04608 0.000001000.00000 84 D38 0.01179 0.04361 0.000001000.00000 85 D39 -0.16158 -0.09775 0.000001000.00000 86 D40 -0.05131 -0.06523 0.000001000.00000 87 D41 0.01327 0.02447 0.000001000.00000 88 D42 -0.16009 -0.11690 0.000001000.00000 RFO step: Lambda0=1.648591446D-05 Lambda=-4.56544105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08610483 RMS(Int)= 0.00801885 Iteration 2 RMS(Cart)= 0.00706095 RMS(Int)= 0.00104409 Iteration 3 RMS(Cart)= 0.00005644 RMS(Int)= 0.00104254 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66544 -0.00368 0.00000 -0.03593 -0.03536 2.63008 R2 3.85230 0.00471 0.00000 0.05209 0.05277 3.90507 R3 2.05764 -0.00003 0.00000 -0.00068 -0.00068 2.05696 R4 2.05839 -0.00063 0.00000 -0.00152 -0.00152 2.05687 R5 2.63496 0.00354 0.00000 0.03935 0.03970 2.67466 R6 2.06860 -0.00245 0.00000 -0.00180 -0.00180 2.06680 R7 3.85544 0.00622 0.00000 -0.00198 -0.00267 3.85277 R8 2.05605 0.00015 0.00000 0.00035 0.00035 2.05640 R9 2.05838 -0.00017 0.00000 -0.00145 -0.00145 2.05694 R10 2.66657 -0.00571 0.00000 -0.03616 -0.03687 2.62969 R11 2.05625 -0.00044 0.00000 -0.00074 -0.00074 2.05551 R12 2.05823 0.00015 0.00000 -0.00171 -0.00171 2.05652 R13 2.64403 0.00201 0.00000 0.01747 0.01728 2.66131 R14 2.06822 -0.00237 0.00000 -0.00330 -0.00330 2.06492 R15 2.05704 0.00013 0.00000 -0.00037 -0.00037 2.05667 R16 2.05720 0.00021 0.00000 -0.00054 -0.00054 2.05666 A1 1.87420 -0.00164 0.00000 -0.06039 -0.06160 1.81260 A2 2.06913 -0.00059 0.00000 0.01516 0.01508 2.08420 A3 2.05604 0.00031 0.00000 0.00991 0.00942 2.06546 A4 1.80228 0.00204 0.00000 0.00720 0.00762 1.80990 A5 1.61159 -0.00023 0.00000 0.00981 0.01045 1.62204 A6 1.96448 0.00029 0.00000 0.00505 0.00460 1.96907 A7 2.06679 0.00262 0.00000 0.04401 0.04267 2.10946 A8 2.04707 -0.00056 0.00000 -0.00710 -0.00665 2.04041 A9 2.05649 -0.00176 0.00000 -0.04286 -0.04208 2.01441 A10 1.84097 0.00016 0.00000 0.02005 0.01713 1.85811 A11 2.11751 -0.00081 0.00000 -0.04919 -0.04875 2.06876 A12 2.03566 -0.00061 0.00000 0.00506 0.00418 2.03985 A13 1.76098 0.00096 0.00000 -0.00257 -0.00093 1.76005 A14 1.63800 0.00018 0.00000 0.04066 0.04073 1.67874 A15 1.96577 0.00069 0.00000 0.01370 0.01296 1.97873 A16 1.84942 -0.00107 0.00000 -0.03895 -0.04288 1.80654 A17 1.63793 -0.00149 0.00000 0.07033 0.07106 1.70900 A18 1.81166 0.00156 0.00000 -0.05588 -0.05210 1.75956 A19 2.08379 -0.00010 0.00000 -0.05935 -0.05800 2.02578 A20 2.02361 0.00118 0.00000 0.08186 0.08175 2.10536 A21 1.98076 -0.00048 0.00000 -0.01058 -0.00983 1.97093 A22 2.09422 0.00342 0.00000 -0.00432 -0.00608 2.08813 A23 2.04275 -0.00165 0.00000 0.02032 0.02098 2.06373 A24 2.04050 -0.00175 0.00000 -0.01732 -0.01674 2.02376 A25 1.81825 0.00137 0.00000 0.01535 0.01340 1.83165 A26 1.70040 -0.00251 0.00000 -0.03803 -0.03776 1.66265 A27 1.78463 -0.00067 0.00000 -0.06797 -0.06667 1.71796 A28 2.04810 -0.00014 0.00000 0.02236 0.02231 2.07041 A29 2.05753 0.00131 0.00000 0.03003 0.02951 2.08704 A30 1.97975 -0.00014 0.00000 0.00408 0.00077 1.98053 D1 0.97599 -0.00130 0.00000 0.04406 0.04399 1.01997 D2 -1.66315 -0.00139 0.00000 0.06892 0.06916 -1.59398 D3 3.00689 -0.00028 0.00000 0.01673 0.01632 3.02321 D4 0.36775 -0.00037 0.00000 0.04159 0.04150 0.40925 D5 -0.80986 -0.00015 0.00000 0.06458 0.06485 -0.74502 D6 2.83419 -0.00025 0.00000 0.08944 0.09002 2.92421 D7 0.16145 -0.00133 0.00000 -0.08064 -0.08030 0.08115 D8 -1.94541 -0.00067 0.00000 -0.09519 -0.09408 -2.03948 D9 2.31287 0.00042 0.00000 -0.07082 -0.07129 2.24158 D10 -2.03837 -0.00093 0.00000 -0.07104 -0.07099 -2.10935 D11 2.13796 -0.00026 0.00000 -0.08558 -0.08476 2.05320 D12 0.11305 0.00083 0.00000 -0.06122 -0.06197 0.05108 D13 2.25808 -0.00146 0.00000 -0.08005 -0.07993 2.17815 D14 0.15122 -0.00080 0.00000 -0.09460 -0.09371 0.05752 D15 -1.87369 0.00029 0.00000 -0.07023 -0.07092 -1.94460 D16 -1.13110 0.00017 0.00000 0.03018 0.03122 -1.09988 D17 -3.11142 -0.00075 0.00000 0.04564 0.04670 -3.06472 D18 0.65829 0.00024 0.00000 0.09194 0.09193 0.75022 D19 1.50532 0.00062 0.00000 0.01564 0.01614 1.52146 D20 -0.47500 -0.00030 0.00000 0.03111 0.03161 -0.44339 D21 -2.98848 0.00069 0.00000 0.07741 0.07685 -2.91163 D22 0.18139 -0.00013 0.00000 -0.15415 -0.15338 0.02801 D23 2.31180 -0.00109 0.00000 -0.20112 -0.20123 2.11057 D24 -1.95846 -0.00175 0.00000 -0.20151 -0.20222 -2.16068 D25 2.39903 -0.00050 0.00000 -0.20202 -0.20135 2.19768 D26 -1.75375 -0.00146 0.00000 -0.24900 -0.24920 -2.00295 D27 0.25918 -0.00212 0.00000 -0.24938 -0.25019 0.00898 D28 -1.89562 0.00041 0.00000 -0.17854 -0.17786 -2.07349 D29 0.23478 -0.00054 0.00000 -0.22551 -0.22571 0.00907 D30 2.24771 -0.00120 0.00000 -0.22590 -0.22670 2.02101 D31 0.98224 -0.00255 0.00000 0.11207 0.11168 1.09391 D32 -1.66717 -0.00206 0.00000 0.11959 0.12022 -1.54695 D33 -0.83218 0.00003 0.00000 0.07693 0.07646 -0.75572 D34 2.80159 0.00051 0.00000 0.08445 0.08501 2.88660 D35 2.98108 -0.00070 0.00000 0.06109 0.05887 3.03994 D36 0.33167 -0.00022 0.00000 0.06860 0.06741 0.39908 D37 -1.13519 0.00101 0.00000 -0.03122 -0.03027 -1.16546 D38 0.72017 -0.00121 0.00000 -0.05817 -0.05818 0.66200 D39 -3.09722 0.00027 0.00000 0.02747 0.02887 -3.06835 D40 1.51484 0.00056 0.00000 -0.02846 -0.02838 1.48646 D41 -2.91299 -0.00167 0.00000 -0.05541 -0.05629 -2.96928 D42 -0.44719 -0.00019 0.00000 0.03023 0.03075 -0.41644 Item Value Threshold Converged? Maximum Force 0.006219 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.290159 0.001800 NO RMS Displacement 0.090131 0.001200 NO Predicted change in Energy=-3.301746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826353 -2.283233 1.403298 2 6 0 -0.563087 -0.964979 1.763772 3 6 0 -0.613929 0.074152 0.804145 4 6 0 0.840315 -0.332750 -0.565639 5 6 0 1.383041 -1.532907 -0.116697 6 6 0 0.575120 -2.685080 -0.061187 7 1 0 -0.673056 -3.077454 2.131680 8 1 0 0.137214 -0.807957 2.589066 9 1 0 2.207231 -1.491824 0.599564 10 1 0 -0.152751 -2.850170 -0.853296 11 1 0 0.980335 -3.605865 0.354059 12 1 0 -1.662949 -2.478984 0.735085 13 1 0 -0.330890 1.079151 1.110805 14 1 0 -1.445257 0.055033 0.101772 15 1 0 0.204002 -0.395423 -1.445603 16 1 0 1.420605 0.587072 -0.526753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391778 0.000000 3 C 2.441592 1.415367 0.000000 4 C 3.234019 2.792025 2.038799 0.000000 5 C 2.784743 2.765162 2.723688 1.391574 0.000000 6 C 2.066476 2.754040 3.126659 2.420384 1.408304 7 H 1.088498 2.147091 3.420302 4.135121 3.415899 8 H 2.123899 1.093704 2.127975 3.266854 3.065745 9 H 3.236502 3.050837 3.233122 2.137665 1.092706 10 H 2.422267 3.251364 3.392854 2.721458 2.153234 11 H 2.472727 3.368044 4.035689 3.402754 2.163548 12 H 1.088448 2.135440 2.761107 3.544648 3.301310 13 H 3.411256 2.158414 1.088199 2.485086 3.356661 14 H 2.746725 2.140302 1.088485 2.412395 3.250931 15 H 3.569551 3.348568 2.439442 1.087731 2.109500 16 H 4.124629 3.404468 2.484694 1.088265 2.159599 6 7 8 9 10 6 C 0.000000 7 H 2.553541 0.000000 8 H 3.277071 2.452826 0.000000 9 H 2.127025 3.627348 2.951400 0.000000 10 H 1.088342 3.038497 4.013051 3.086328 0.000000 11 H 1.088335 2.484524 3.678913 2.456566 1.820073 12 H 2.384424 1.813431 3.077363 3.996391 2.222933 13 H 4.045227 4.293790 2.442449 3.648745 4.396476 14 H 3.408328 3.811731 3.071742 3.997653 3.320080 15 H 2.701271 4.556257 4.056254 3.065571 2.550271 16 H 3.411535 4.987929 3.647126 2.491822 3.794300 11 12 13 14 15 11 H 0.000000 12 H 2.898619 0.000000 13 H 4.923551 3.817836 0.000000 14 H 4.398786 2.621014 1.819006 0.000000 15 H 3.761438 3.547130 2.999284 2.305935 0.000000 16 H 4.307016 4.527829 2.447749 2.981824 1.813754 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 1.454383 0.715037 -0.155100 2 6 0 1.281369 -0.549038 0.400981 3 6 0 0.427712 -1.499575 -0.208125 4 6 0 -1.450090 -0.707254 -0.155347 5 6 0 -1.260983 0.537834 0.436660 6 6 0 -0.456805 1.499361 -0.205278 7 1 0 2.026445 1.464594 0.388718 8 1 0 1.372217 -0.628219 1.488025 9 1 0 -1.308931 0.604968 1.526247 10 1 0 -0.503839 1.578379 -1.289728 11 1 0 -0.253519 2.446882 0.290053 12 1 0 1.574920 0.792825 -1.234053 13 1 0 0.263383 -2.449456 0.296750 14 1 0 0.486152 -1.590666 -1.291216 15 1 0 -1.641225 -0.703329 -1.226146 16 1 0 -1.989115 -1.494174 0.368608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4728614 3.8913266 2.4258172 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 228.8860659904 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978718 -0.000762 -0.001563 0.205200 Ang= -23.68 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) = -234.539184371 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0100 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 -0.007015864 0.000040171 0.001794826 2 6 0.001840835 0.012354825 -0.002679621 3 6 -0.004240460 -0.004066386 0.007896844 4 6 -0.002191618 0.005983196 -0.002211160 5 6 0.000036413 -0.019703009 0.000492464 6 6 0.012808076 0.002176697 -0.001571394 7 1 0.000868220 0.000696687 0.000333397 8 1 -0.002601728 -0.000855861 0.000836387 9 1 0.000263974 0.000853690 -0.001895573 10 1 -0.000021164 0.001248626 0.000032018 11 1 0.002060450 0.000411749 -0.002199487 12 1 0.000250542 0.000370885 -0.000724615 13 1 -0.001378489 -0.000111397 0.001035646 14 1 0.000810940 0.000282997 -0.001819467 15 1 -0.004010584 0.002140364 0.001183256 16 1 0.002520458 -0.001823234 -0.000503519 ------------------------------------------------------------------- Cartesian Forces: Max 0.019703009 RMS 0.004523647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011101753 RMS 0.002826450 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08840 -0.00546 0.00384 0.01043 0.01313 Eigenvalues --- 0.01556 0.01906 0.02011 0.02267 0.02619 Eigenvalues --- 0.03649 0.04269 0.04846 0.04926 0.05234 Eigenvalues --- 0.05326 0.05509 0.05978 0.06371 0.06465 Eigenvalues --- 0.06688 0.07535 0.08415 0.10002 0.12324 Eigenvalues --- 0.12766 0.16990 0.30389 0.31799 0.35138 Eigenvalues --- 0.37231 0.37465 0.37517 0.37637 0.37776 Eigenvalues --- 0.37919 0.38047 0.38155 0.38692 0.39633 Eigenvalues --- 0.41759 0.492921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60328 -0.58951 -0.15468 -0.15002 0.14906 R1 D35 D4 D42 A10 1 0.13702 -0.13033 0.12872 -0.12469 -0.12005 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06476 0.13702 -0.00430 -0.08840 2 R2 -0.58364 -0.58951 0.00643 -0.00546 3 R3 0.00427 -0.00244 0.00298 0.00384 4 R4 0.00356 -0.00080 -0.00071 0.01043 5 R5 -0.06610 -0.15002 -0.00252 0.01313 6 R6 0.00018 0.00664 -0.00221 0.01556 7 R7 0.57654 0.60328 -0.00041 0.01906 8 R8 -0.00408 0.00005 -0.00036 0.02011 9 R9 -0.00337 0.00218 -0.00029 0.02267 10 R10 -0.06260 -0.15468 -0.00100 0.02619 11 R11 -0.00338 0.00156 -0.00147 0.03649 12 R12 -0.00408 0.00034 -0.00076 0.04269 13 R13 0.06339 0.14906 0.00118 0.04846 14 R14 0.00017 0.00061 0.00070 0.04926 15 R15 0.00356 -0.00193 -0.00085 0.05234 16 R16 0.00427 -0.00260 0.00020 0.05326 17 A1 0.10800 0.10684 -0.00089 0.05509 18 A2 -0.05232 -0.03318 -0.00298 0.05978 19 A3 -0.02457 -0.04747 0.00145 0.06371 20 A4 0.04756 -0.01031 0.00195 0.06465 21 A5 0.00794 0.04537 0.00211 0.06688 22 A6 -0.02253 -0.00558 0.00202 0.07535 23 A7 -0.00599 -0.00510 -0.00119 0.08415 24 A8 -0.00552 0.00453 0.00010 0.10002 25 A9 0.00960 -0.00844 0.00090 0.12324 26 A10 -0.10797 -0.12005 0.01138 0.12766 27 A11 0.05474 0.04537 -0.00744 0.16990 28 A12 0.02952 0.04137 0.00418 0.30389 29 A13 -0.04867 -0.00306 0.00959 0.31799 30 A14 -0.01028 -0.00242 0.00024 0.35138 31 A15 0.02515 -0.00422 0.00057 0.37231 32 A16 -0.10179 -0.08045 0.00207 0.37465 33 A17 -0.01525 -0.02954 -0.00296 0.37517 34 A18 -0.04634 -0.02536 -0.00638 0.37637 35 A19 0.03187 0.04749 0.00099 0.37776 36 A20 0.04661 0.03638 -0.00118 0.37919 37 A21 0.02529 0.00094 0.00063 0.38047 38 A22 0.00511 -0.00245 -0.00179 0.38155 39 A23 0.00682 -0.00694 0.00977 0.38692 40 A24 -0.01262 -0.00294 0.00737 0.39633 41 A25 0.10949 0.09953 -0.00431 0.41759 42 A26 0.00845 0.05415 -0.00817 0.49292 43 A27 0.04535 0.00090 0.000001000.00000 44 A28 -0.02724 -0.05445 0.000001000.00000 45 A29 -0.04531 -0.03298 0.000001000.00000 46 A30 -0.02116 0.00014 0.000001000.00000 47 D1 0.04867 0.06008 0.000001000.00000 48 D2 0.04971 0.08091 0.000001000.00000 49 D3 0.16038 0.10789 0.000001000.00000 50 D4 0.16142 0.12872 0.000001000.00000 51 D5 -0.01661 -0.04091 0.000001000.00000 52 D6 -0.01558 -0.02007 0.000001000.00000 53 D7 0.00405 0.00144 0.000001000.00000 54 D8 0.00033 0.01266 0.000001000.00000 55 D9 0.01259 0.00123 0.000001000.00000 56 D10 -0.01062 -0.00679 0.000001000.00000 57 D11 -0.01434 0.00443 0.000001000.00000 58 D12 -0.00208 -0.00700 0.000001000.00000 59 D13 0.00264 -0.01245 0.000001000.00000 60 D14 -0.00108 -0.00123 0.000001000.00000 61 D15 0.01118 -0.01266 0.000001000.00000 62 D16 0.05724 0.04777 0.000001000.00000 63 D17 0.16563 0.11231 0.000001000.00000 64 D18 -0.00790 -0.00990 0.000001000.00000 65 D19 0.05199 0.03091 0.000001000.00000 66 D20 0.16039 0.09544 0.000001000.00000 67 D21 -0.01314 -0.02676 0.000001000.00000 68 D22 -0.00286 -0.00447 0.000001000.00000 69 D23 -0.00413 0.01220 0.000001000.00000 70 D24 0.00681 -0.00118 0.000001000.00000 71 D25 -0.01163 -0.00679 0.000001000.00000 72 D26 -0.01291 0.00988 0.000001000.00000 73 D27 -0.00196 -0.00350 0.000001000.00000 74 D28 0.00158 -0.01246 0.000001000.00000 75 D29 0.00031 0.00421 0.000001000.00000 76 D30 0.01125 -0.00917 0.000001000.00000 77 D31 -0.05939 -0.05741 0.000001000.00000 78 D32 -0.05434 -0.02989 0.000001000.00000 79 D33 0.00498 0.00538 0.000001000.00000 80 D34 0.01003 0.03291 0.000001000.00000 81 D35 -0.16936 -0.13033 0.000001000.00000 82 D36 -0.16431 -0.10281 0.000001000.00000 83 D37 -0.05314 -0.04239 0.000001000.00000 84 D38 0.01516 0.06365 0.000001000.00000 85 D39 -0.16377 -0.09666 0.000001000.00000 86 D40 -0.05283 -0.07042 0.000001000.00000 87 D41 0.01546 0.03562 0.000001000.00000 88 D42 -0.16346 -0.12469 0.000001000.00000 RFO step: Lambda0=2.084264897D-04 Lambda=-1.11190594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.04792565 RMS(Int)= 0.00148447 Iteration 2 RMS(Cart)= 0.00127792 RMS(Int)= 0.00072917 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00072917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63008 0.00408 0.00000 0.01539 0.01534 2.64542 R2 3.90507 0.00940 0.00000 0.14399 0.14362 4.04870 R3 2.05696 -0.00016 0.00000 -0.00288 -0.00288 2.05408 R4 2.05687 0.00019 0.00000 -0.00248 -0.00248 2.05439 R5 2.67466 -0.00784 0.00000 -0.03812 -0.03759 2.63706 R6 2.06680 -0.00116 0.00000 -0.00229 -0.00229 2.06451 R7 3.85277 0.00480 0.00000 0.20107 0.20141 4.05418 R8 2.05640 -0.00017 0.00000 -0.00099 -0.00099 2.05540 R9 2.05694 0.00055 0.00000 -0.00242 -0.00242 2.05452 R10 2.62969 0.01024 0.00000 0.01282 0.01246 2.64215 R11 2.05551 0.00127 0.00000 -0.00057 -0.00057 2.05495 R12 2.05652 -0.00022 0.00000 -0.00286 -0.00286 2.05366 R13 2.66131 -0.01110 0.00000 -0.03973 -0.03980 2.62151 R14 2.06492 -0.00101 0.00000 0.00059 0.00059 2.06550 R15 2.05667 -0.00020 0.00000 -0.00288 -0.00288 2.05379 R16 2.05666 -0.00042 0.00000 -0.00219 -0.00219 2.05446 A1 1.81260 0.00338 0.00000 0.01933 0.01947 1.83207 A2 2.08420 -0.00073 0.00000 0.00267 0.00233 2.08654 A3 2.06546 -0.00062 0.00000 0.01646 0.01614 2.08160 A4 1.80990 -0.00146 0.00000 -0.06132 -0.06119 1.74870 A5 1.62204 -0.00131 0.00000 -0.02526 -0.02565 1.59639 A6 1.96907 0.00089 0.00000 0.02048 0.01886 1.98794 A7 2.10946 -0.00093 0.00000 0.01433 0.01402 2.12349 A8 2.04041 -0.00135 0.00000 -0.00346 -0.00489 2.03552 A9 2.01441 0.00227 0.00000 0.02594 0.02469 2.03911 A10 1.85811 -0.00051 0.00000 -0.04400 -0.04353 1.81457 A11 2.06876 -0.00187 0.00000 -0.00569 -0.00722 2.06154 A12 2.03985 0.00222 0.00000 0.04107 0.04019 2.08004 A13 1.76005 0.00365 0.00000 -0.00626 -0.00702 1.75303 A14 1.67874 -0.00344 0.00000 -0.02296 -0.02206 1.65667 A15 1.97873 -0.00017 0.00000 0.01332 0.01261 1.99134 A16 1.80654 0.00407 0.00000 0.00193 0.00119 1.80772 A17 1.70900 -0.00473 0.00000 -0.07164 -0.07065 1.63834 A18 1.75956 0.00079 0.00000 -0.00825 -0.00844 1.75112 A19 2.02578 0.00133 0.00000 0.01939 0.01823 2.04401 A20 2.10536 -0.00232 0.00000 0.00405 0.00400 2.10936 A21 1.97093 0.00071 0.00000 0.02308 0.02163 1.99255 A22 2.08813 -0.00091 0.00000 -0.01235 -0.01465 2.07349 A23 2.06373 -0.00201 0.00000 0.00386 0.00181 2.06554 A24 2.02376 0.00259 0.00000 0.05457 0.05402 2.07778 A25 1.83165 -0.00078 0.00000 -0.04053 -0.04057 1.79108 A26 1.66265 -0.00313 0.00000 -0.03122 -0.03258 1.63007 A27 1.71796 0.00547 0.00000 0.01906 0.02002 1.73798 A28 2.07041 0.00007 0.00000 -0.00672 -0.00823 2.06218 A29 2.08704 -0.00140 0.00000 0.02298 0.02284 2.10988 A30 1.98053 0.00050 0.00000 0.01387 0.01384 1.99436 D1 1.01997 0.00052 0.00000 0.02685 0.02631 1.04628 D2 -1.59398 -0.00013 0.00000 -0.05595 -0.05606 -1.65004 D3 3.02321 0.00077 0.00000 -0.03512 -0.03554 2.98767 D4 0.40925 0.00012 0.00000 -0.11792 -0.11791 0.29134 D5 -0.74502 0.00028 0.00000 0.03949 0.03929 -0.70572 D6 2.92421 -0.00037 0.00000 -0.04331 -0.04308 2.88114 D7 0.08115 -0.00012 0.00000 0.01704 0.01766 0.09881 D8 -2.03948 0.00117 0.00000 0.04678 0.04659 -1.99290 D9 2.24158 0.00037 0.00000 0.03575 0.03610 2.27769 D10 -2.10935 -0.00020 0.00000 0.03407 0.03479 -2.07457 D11 2.05320 0.00109 0.00000 0.06381 0.06372 2.11692 D12 0.05108 0.00029 0.00000 0.05278 0.05323 0.10431 D13 2.17815 -0.00050 0.00000 0.03027 0.03021 2.20836 D14 0.05752 0.00079 0.00000 0.06001 0.05914 0.11665 D15 -1.94460 -0.00001 0.00000 0.04898 0.04865 -1.89595 D16 -1.09988 0.00389 0.00000 0.01685 0.01656 -1.08332 D17 -3.06472 0.00066 0.00000 0.05917 0.05875 -3.00597 D18 0.75022 0.00042 0.00000 -0.01924 -0.02027 0.72995 D19 1.52146 0.00351 0.00000 0.09019 0.09069 1.61215 D20 -0.44339 0.00029 0.00000 0.13251 0.13288 -0.31051 D21 -2.91163 0.00005 0.00000 0.05409 0.05386 -2.85777 D22 0.02801 0.00069 0.00000 -0.03215 -0.03181 -0.00380 D23 2.11057 0.00164 0.00000 -0.03617 -0.03577 2.07480 D24 -2.16068 0.00127 0.00000 -0.03386 -0.03309 -2.19377 D25 2.19768 0.00014 0.00000 -0.06071 -0.06065 2.13703 D26 -2.00295 0.00109 0.00000 -0.06473 -0.06461 -2.06756 D27 0.00898 0.00072 0.00000 -0.06242 -0.06193 -0.05294 D28 -2.07349 -0.00017 0.00000 -0.05421 -0.05458 -2.12806 D29 0.00907 0.00078 0.00000 -0.05823 -0.05854 -0.04947 D30 2.02101 0.00041 0.00000 -0.05593 -0.05585 1.96515 D31 1.09391 -0.00105 0.00000 0.07423 0.07450 1.16841 D32 -1.54695 -0.00106 0.00000 -0.04095 -0.03963 -1.58658 D33 -0.75572 0.00166 0.00000 0.15006 0.15030 -0.60542 D34 2.88660 0.00164 0.00000 0.03487 0.03617 2.92277 D35 3.03994 0.00178 0.00000 0.06723 0.06667 3.10662 D36 0.39908 0.00176 0.00000 -0.04796 -0.04746 0.35162 D37 -1.16546 0.00614 0.00000 -0.04140 -0.04118 -1.20664 D38 0.66200 0.00188 0.00000 -0.10783 -0.10801 0.55398 D39 -3.06835 0.00053 0.00000 -0.04806 -0.04820 -3.11655 D40 1.48646 0.00491 0.00000 0.05773 0.05917 1.54562 D41 -2.96928 0.00065 0.00000 -0.00870 -0.00767 -2.97694 D42 -0.41644 -0.00070 0.00000 0.05107 0.05215 -0.36429 Item Value Threshold Converged? Maximum Force 0.011102 0.000450 NO RMS Force 0.002826 0.000300 NO Maximum Displacement 0.160661 0.001800 NO RMS Displacement 0.048105 0.001200 NO Predicted change in Energy=-5.093288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841712 -2.260858 1.408983 2 6 0 -0.591913 -0.932455 1.773206 3 6 0 -0.661988 0.107229 0.845040 4 6 0 0.860350 -0.374342 -0.587870 5 6 0 1.406859 -1.564631 -0.098572 6 6 0 0.620851 -2.707688 -0.091505 7 1 0 -0.638865 -3.058576 2.118919 8 1 0 0.052196 -0.775686 2.641588 9 1 0 2.259708 -1.502799 0.582242 10 1 0 -0.123671 -2.822927 -0.874818 11 1 0 1.003642 -3.645802 0.302655 12 1 0 -1.654809 -2.479487 0.721274 13 1 0 -0.333290 1.095976 1.157081 14 1 0 -1.472395 0.117072 0.120363 15 1 0 0.159519 -0.454185 -1.415496 16 1 0 1.435108 0.547938 -0.579019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399897 0.000000 3 C 2.440936 1.395473 0.000000 4 C 3.231622 2.827585 2.145379 0.000000 5 C 2.795268 2.810389 2.822347 1.398168 0.000000 6 C 2.142478 2.845943 3.232112 2.397549 1.387241 7 H 1.086972 2.154555 3.412568 4.096274 3.366619 8 H 2.126998 1.092493 2.125366 3.353146 3.156901 9 H 3.298024 3.142520 3.346276 2.144943 1.093016 10 H 2.459116 3.287120 3.439986 2.654469 2.128000 11 H 2.558782 3.474272 4.141708 3.393526 2.157508 12 H 1.087138 2.151654 2.773465 3.531504 3.298927 13 H 3.404451 2.135657 1.087673 2.575163 3.418130 14 H 2.777203 2.146776 1.087204 2.486921 3.341580 15 H 3.499174 3.310772 2.469835 1.087430 2.126790 16 H 4.126184 3.439962 2.572931 1.086750 2.166697 6 7 8 9 10 6 C 0.000000 7 H 2.568264 0.000000 8 H 3.394966 2.441789 0.000000 9 H 2.142789 3.630915 3.105271 0.000000 10 H 1.086817 3.046869 4.072742 3.089701 0.000000 11 H 1.087175 2.518229 3.822751 2.499666 1.826034 12 H 2.427202 1.822332 3.082922 4.036916 2.238268 13 H 4.115484 4.275372 2.419810 3.715873 4.419316 14 H 3.522192 3.843662 3.078631 4.094620 3.384233 15 H 2.654064 4.462327 4.071218 3.082425 2.446113 16 H 3.391133 4.958545 3.746563 2.496801 3.725589 11 12 13 14 15 11 H 0.000000 12 H 2.933069 0.000000 13 H 5.000189 3.836701 0.000000 14 H 4.508127 2.671421 1.824992 0.000000 15 H 3.721694 3.458240 3.043684 2.312648 0.000000 16 H 4.307083 4.517040 2.538034 3.021316 1.825122 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 1.004017 1.267306 -0.159384 2 6 0 1.422790 0.052647 0.396443 3 6 0 1.119257 -1.170522 -0.202782 4 6 0 -1.024351 -1.248461 -0.163781 5 6 0 -1.385221 -0.047387 0.454334 6 6 0 -1.134510 1.146171 -0.206726 7 1 0 1.132120 2.187489 0.404852 8 1 0 1.601016 0.042998 1.474257 9 1 0 -1.502489 -0.037719 1.540998 10 1 0 -1.175139 1.149211 -1.292779 11 1 0 -1.379983 2.100633 0.252289 12 1 0 1.048137 1.401810 -1.237266 13 1 0 1.359546 -2.081353 0.340985 14 1 0 1.196367 -1.265101 -1.283116 15 1 0 -1.115786 -1.295740 -1.246328 16 1 0 -1.175676 -2.200758 0.337474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4780992 3.7023383 2.3573296 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 227.0221007993 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973947 0.001210 0.000234 -0.226774 Ang= 26.21 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) = -234.541171019 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.002414143 0.002295905 0.003215771 2 6 -0.000246964 -0.006569975 -0.000333860 3 6 0.000244386 0.003491014 0.003517547 4 6 0.001692578 0.000729996 0.001800313 5 6 0.001420677 0.005340594 -0.007753923 6 6 0.001486779 -0.005723531 0.004143092 7 1 -0.002235747 0.000761692 0.001924088 8 1 0.000348637 -0.000189811 -0.001163734 9 1 -0.001477803 -0.001001499 -0.001341065 10 1 -0.000022427 -0.000247727 -0.000217049 11 1 0.001109042 0.000168969 -0.000511997 12 1 0.000260565 0.000505438 -0.000890860 13 1 -0.002340999 0.000972877 -0.000118425 14 1 0.001810173 -0.001316165 -0.002713977 15 1 -0.000993126 0.001357299 0.000490545 16 1 0.001358371 -0.000575077 -0.000046467 ------------------------------------------------------------------- Cartesian Forces: Max 0.007753923 RMS 0.002421354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004698374 RMS 0.001564330 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08852 0.00321 0.00560 0.01044 0.01348 Eigenvalues --- 0.01584 0.01952 0.02031 0.02397 0.02643 Eigenvalues --- 0.03664 0.04324 0.04854 0.04954 0.05254 Eigenvalues --- 0.05357 0.05618 0.06036 0.06399 0.06448 Eigenvalues --- 0.06698 0.07613 0.08498 0.10403 0.12391 Eigenvalues --- 0.13623 0.17375 0.30719 0.32002 0.35147 Eigenvalues --- 0.37232 0.37470 0.37540 0.37770 0.37817 Eigenvalues --- 0.37917 0.38047 0.38161 0.39391 0.39765 Eigenvalues --- 0.42021 0.493601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60567 -0.58559 -0.15684 -0.14855 0.14775 R1 D35 D4 D42 A10 1 0.13845 -0.13207 0.12723 -0.12506 -0.11945 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06665 0.13845 -0.00181 -0.08852 2 R2 -0.57950 -0.58559 0.00098 0.00321 3 R3 0.00418 -0.00245 0.00137 0.00560 4 R4 0.00347 -0.00081 -0.00049 0.01044 5 R5 -0.06564 -0.14855 0.00106 0.01348 6 R6 0.00001 0.00670 -0.00121 0.01584 7 R7 0.57913 0.60567 0.00072 0.01952 8 R8 -0.00417 0.00001 -0.00083 0.02031 9 R9 -0.00346 0.00216 -0.00224 0.02397 10 R10 -0.06336 -0.15684 0.00030 0.02643 11 R11 -0.00346 0.00146 -0.00216 0.03664 12 R12 -0.00416 0.00034 0.00139 0.04324 13 R13 0.06198 0.14775 0.00087 0.04854 14 R14 0.00002 0.00049 0.00027 0.04954 15 R15 0.00347 -0.00195 0.00019 0.05254 16 R16 0.00418 -0.00263 0.00137 0.05357 17 A1 0.10984 0.11035 -0.00214 0.05618 18 A2 -0.04786 -0.03007 -0.00017 0.06036 19 A3 -0.02149 -0.04415 -0.00045 0.06399 20 A4 0.04604 -0.01195 -0.00145 0.06448 21 A5 0.00696 0.04237 0.00135 0.06698 22 A6 -0.01829 -0.00147 -0.00087 0.07613 23 A7 -0.00168 0.00014 -0.00244 0.08498 24 A8 -0.00772 0.00373 0.00051 0.10403 25 A9 0.00937 -0.00987 -0.00032 0.12391 26 A10 -0.10865 -0.11945 0.00264 0.13623 27 A11 0.04901 0.04120 0.00163 0.17375 28 A12 0.02479 0.03779 0.00760 0.30719 29 A13 -0.04995 -0.00475 0.00098 0.32002 30 A14 -0.00668 -0.00033 0.00147 0.35147 31 A15 0.02175 -0.00645 0.00029 0.37232 32 A16 -0.10515 -0.08383 0.00009 0.37470 33 A17 -0.01421 -0.03022 0.00081 0.37540 34 A18 -0.04350 -0.02258 -0.00075 0.37770 35 A19 0.02581 0.04308 0.00166 0.37817 36 A20 0.04429 0.03482 -0.00052 0.37917 37 A21 0.02073 -0.00275 0.00019 0.38047 38 A22 0.00176 -0.00424 -0.00004 0.38161 39 A23 0.00997 -0.00386 0.00560 0.39391 40 A24 -0.01183 -0.00118 -0.00085 0.39765 41 A25 0.10489 0.09672 -0.00746 0.42021 42 A26 0.01214 0.05488 -0.00351 0.49360 43 A27 0.04429 -0.00044 0.000001000.00000 44 A28 -0.02224 -0.04895 0.000001000.00000 45 A29 -0.04228 -0.03008 0.000001000.00000 46 A30 -0.01884 0.00211 0.000001000.00000 47 D1 0.05369 0.06163 0.000001000.00000 48 D2 0.05149 0.07892 0.000001000.00000 49 D3 0.16548 0.10995 0.000001000.00000 50 D4 0.16328 0.12723 0.000001000.00000 51 D5 -0.01461 -0.04121 0.000001000.00000 52 D6 -0.01681 -0.02392 0.000001000.00000 53 D7 0.00042 -0.00211 0.000001000.00000 54 D8 -0.00057 0.01388 0.000001000.00000 55 D9 0.00968 -0.00001 0.000001000.00000 56 D10 -0.01124 -0.00775 0.000001000.00000 57 D11 -0.01223 0.00825 0.000001000.00000 58 D12 -0.00198 -0.00564 0.000001000.00000 59 D13 0.00091 -0.01380 0.000001000.00000 60 D14 -0.00008 0.00219 0.000001000.00000 61 D15 0.01017 -0.01169 0.000001000.00000 62 D16 0.05354 0.04735 0.000001000.00000 63 D17 0.16385 0.11307 0.000001000.00000 64 D18 -0.01395 -0.01420 0.000001000.00000 65 D19 0.05162 0.03331 0.000001000.00000 66 D20 0.16193 0.09903 0.000001000.00000 67 D21 -0.01587 -0.02824 0.000001000.00000 68 D22 -0.00402 -0.00640 0.000001000.00000 69 D23 -0.00364 0.01160 0.000001000.00000 70 D24 0.00734 -0.00196 0.000001000.00000 71 D25 -0.01199 -0.00833 0.000001000.00000 72 D26 -0.01161 0.00967 0.000001000.00000 73 D27 -0.00063 -0.00389 0.000001000.00000 74 D28 -0.00034 -0.01596 0.000001000.00000 75 D29 0.00004 0.00204 0.000001000.00000 76 D30 0.01102 -0.01151 0.000001000.00000 77 D31 -0.05800 -0.05910 0.000001000.00000 78 D32 -0.05509 -0.03301 0.000001000.00000 79 D33 0.00984 0.00931 0.000001000.00000 80 D34 0.01275 0.03539 0.000001000.00000 81 D35 -0.16839 -0.13207 0.000001000.00000 82 D36 -0.16549 -0.10598 0.000001000.00000 83 D37 -0.05650 -0.04322 0.000001000.00000 84 D38 0.01215 0.06229 0.000001000.00000 85 D39 -0.16767 -0.09818 0.000001000.00000 86 D40 -0.05453 -0.07010 0.000001000.00000 87 D41 0.01412 0.03542 0.000001000.00000 88 D42 -0.16570 -0.12506 0.000001000.00000 RFO step: Lambda0=3.716119056D-05 Lambda=-1.82006372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03840416 RMS(Int)= 0.00138965 Iteration 2 RMS(Cart)= 0.00127240 RMS(Int)= 0.00044199 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00044198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64542 -0.00297 0.00000 -0.01305 -0.01297 2.63245 R2 4.04870 0.00429 0.00000 0.04184 0.04181 4.09050 R3 2.05408 0.00028 0.00000 0.00053 0.00053 2.05461 R4 2.05439 0.00027 0.00000 -0.00028 -0.00028 2.05411 R5 2.63706 0.00289 0.00000 -0.00468 -0.00456 2.63251 R6 2.06451 -0.00075 0.00000 0.00318 0.00318 2.06769 R7 4.05418 0.00122 0.00000 0.06117 0.06119 4.11537 R8 2.05540 0.00014 0.00000 -0.00189 -0.00189 2.05351 R9 2.05452 0.00045 0.00000 -0.00045 -0.00045 2.05406 R10 2.64215 -0.00070 0.00000 -0.01225 -0.01237 2.62978 R11 2.05495 0.00017 0.00000 -0.00113 -0.00113 2.05382 R12 2.05366 0.00023 0.00000 0.00042 0.00042 2.05408 R13 2.62151 0.00470 0.00000 0.02057 0.02049 2.64200 R14 2.06550 -0.00204 0.00000 -0.00200 -0.00200 2.06350 R15 2.05379 0.00020 0.00000 0.00008 0.00008 2.05386 R16 2.05446 0.00006 0.00000 -0.00084 -0.00084 2.05362 A1 1.83207 -0.00103 0.00000 -0.02334 -0.02316 1.80891 A2 2.08654 -0.00161 0.00000 -0.00971 -0.00954 2.07700 A3 2.08160 0.00083 0.00000 0.01446 0.01405 2.09565 A4 1.74870 0.00334 0.00000 0.02652 0.02647 1.77517 A5 1.59639 -0.00106 0.00000 -0.01707 -0.01701 1.57938 A6 1.98794 0.00022 0.00000 0.00363 0.00373 1.99167 A7 2.12349 0.00380 0.00000 0.02581 0.02497 2.14846 A8 2.03552 -0.00133 0.00000 0.00569 0.00501 2.04054 A9 2.03911 -0.00216 0.00000 -0.00427 -0.00512 2.03399 A10 1.81457 0.00091 0.00000 -0.00024 0.00019 1.81477 A11 2.06154 0.00017 0.00000 0.02525 0.02435 2.08590 A12 2.08004 0.00039 0.00000 0.03038 0.02830 2.10834 A13 1.75303 0.00114 0.00000 -0.00521 -0.00524 1.74779 A14 1.65667 -0.00287 0.00000 -0.09361 -0.09319 1.56348 A15 1.99134 -0.00016 0.00000 -0.00132 -0.00374 1.98760 A16 1.80772 -0.00040 0.00000 -0.01559 -0.01588 1.79185 A17 1.63834 -0.00227 0.00000 -0.03311 -0.03275 1.60559 A18 1.75112 0.00236 0.00000 0.01634 0.01640 1.76752 A19 2.04401 0.00119 0.00000 0.01843 0.01799 2.06201 A20 2.10936 -0.00105 0.00000 -0.01151 -0.01153 2.09783 A21 1.99255 0.00001 0.00000 0.01102 0.01102 2.00357 A22 2.07349 0.00399 0.00000 0.01712 0.01701 2.09049 A23 2.06554 -0.00135 0.00000 0.00517 0.00502 2.07056 A24 2.07778 -0.00295 0.00000 -0.01255 -0.01271 2.06507 A25 1.79108 0.00051 0.00000 0.01156 0.01151 1.80260 A26 1.63007 -0.00137 0.00000 -0.00202 -0.00208 1.62799 A27 1.73798 0.00172 0.00000 0.00818 0.00841 1.74639 A28 2.06218 -0.00072 0.00000 -0.00965 -0.00961 2.05257 A29 2.10988 0.00005 0.00000 -0.00995 -0.01012 2.09976 A30 1.99436 0.00018 0.00000 0.01081 0.01074 2.00510 D1 1.04628 -0.00150 0.00000 -0.00909 -0.00914 1.03714 D2 -1.65004 -0.00163 0.00000 -0.07501 -0.07537 -1.72542 D3 2.98767 0.00114 0.00000 0.00268 0.00290 2.99056 D4 0.29134 0.00101 0.00000 -0.06324 -0.06333 0.22800 D5 -0.70572 0.00010 0.00000 0.02051 0.02074 -0.68498 D6 2.88114 -0.00003 0.00000 -0.04540 -0.04549 2.83564 D7 0.09881 -0.00167 0.00000 0.02858 0.02852 0.12733 D8 -1.99290 -0.00062 0.00000 0.03697 0.03690 -1.95599 D9 2.27769 -0.00076 0.00000 0.02514 0.02510 2.30279 D10 -2.07457 -0.00097 0.00000 0.03686 0.03689 -2.03767 D11 2.11692 0.00009 0.00000 0.04525 0.04528 2.16219 D12 0.10431 -0.00006 0.00000 0.03342 0.03348 0.13779 D13 2.20836 -0.00134 0.00000 0.03380 0.03398 2.24233 D14 0.11665 -0.00029 0.00000 0.04219 0.04236 0.15901 D15 -1.89595 -0.00043 0.00000 0.03036 0.03056 -1.86539 D16 -1.08332 0.00067 0.00000 -0.03273 -0.03249 -1.11581 D17 -3.00597 -0.00141 0.00000 -0.03784 -0.03758 -3.04355 D18 0.72995 -0.00207 0.00000 -0.13428 -0.13490 0.59505 D19 1.61215 0.00100 0.00000 0.03574 0.03591 1.64806 D20 -0.31051 -0.00107 0.00000 0.03063 0.03083 -0.27968 D21 -2.85777 -0.00174 0.00000 -0.06582 -0.06650 -2.92426 D22 -0.00380 -0.00051 0.00000 0.03215 0.03230 0.02850 D23 2.07480 -0.00006 0.00000 0.03780 0.03839 2.11319 D24 -2.19377 -0.00020 0.00000 0.04404 0.04443 -2.14934 D25 2.13703 0.00049 0.00000 0.05762 0.05694 2.19397 D26 -2.06756 0.00095 0.00000 0.06328 0.06304 -2.00453 D27 -0.05294 0.00081 0.00000 0.06951 0.06907 0.01613 D28 -2.12806 -0.00017 0.00000 0.03230 0.03206 -2.09600 D29 -0.04947 0.00029 0.00000 0.03796 0.03815 -0.01131 D30 1.96515 0.00015 0.00000 0.04419 0.04419 2.00934 D31 1.16841 -0.00317 0.00000 -0.03207 -0.03207 1.13634 D32 -1.58658 -0.00166 0.00000 -0.05636 -0.05646 -1.64304 D33 -0.60542 -0.00069 0.00000 0.00934 0.00961 -0.59581 D34 2.92277 0.00083 0.00000 -0.01494 -0.01478 2.90799 D35 3.10662 -0.00099 0.00000 -0.02849 -0.02847 3.07815 D36 0.35162 0.00052 0.00000 -0.05277 -0.05286 0.29876 D37 -1.20664 0.00285 0.00000 -0.01443 -0.01411 -1.22075 D38 0.55398 0.00130 0.00000 -0.01322 -0.01308 0.54090 D39 -3.11655 0.00032 0.00000 -0.02843 -0.02817 3.13846 D40 1.54562 0.00170 0.00000 0.01405 0.01414 1.55976 D41 -2.97694 0.00015 0.00000 0.01526 0.01517 -2.96177 D42 -0.36429 -0.00083 0.00000 0.00005 0.00008 -0.36421 Item Value Threshold Converged? Maximum Force 0.004698 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.130164 0.001800 NO RMS Displacement 0.038628 0.001200 NO Predicted change in Energy=-9.844371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848966 -2.273188 1.445252 2 6 0 -0.595021 -0.943495 1.773847 3 6 0 -0.677082 0.097093 0.851315 4 6 0 0.885801 -0.357981 -0.595388 5 6 0 1.404323 -1.557592 -0.117186 6 6 0 0.603007 -2.703142 -0.101490 7 1 0 -0.629212 -3.047948 2.175714 8 1 0 0.015046 -0.761015 2.663643 9 1 0 2.275796 -1.525973 0.540010 10 1 0 -0.155481 -2.797776 -0.874148 11 1 0 1.000025 -3.645109 0.267371 12 1 0 -1.660275 -2.520905 0.765573 13 1 0 -0.378372 1.099251 1.146795 14 1 0 -1.412796 0.075056 0.051483 15 1 0 0.170359 -0.398257 -1.412533 16 1 0 1.482439 0.549762 -0.556186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393035 0.000000 3 C 2.449600 1.393063 0.000000 4 C 3.292666 2.854634 2.177762 0.000000 5 C 2.833831 2.819662 2.829881 1.391621 0.000000 6 C 2.164600 2.836990 3.223008 2.413232 1.398084 7 H 1.087253 2.142753 3.412859 4.148517 3.407905 8 H 2.125479 1.094174 2.121303 3.397342 3.208992 9 H 3.337954 3.178557 3.383895 2.141360 1.091958 10 H 2.477040 3.262426 3.410213 2.667316 2.131674 11 H 2.586182 3.480281 4.142192 3.400385 2.160803 12 H 1.086991 2.153974 2.797844 3.607348 3.331515 13 H 3.418170 2.147777 1.086672 2.599396 3.440126 14 H 2.788323 2.161652 1.086964 2.426831 3.260391 15 H 3.566697 3.322064 2.467496 1.086833 2.131818 16 H 4.172560 3.460450 2.617155 1.086974 2.154012 6 7 8 9 10 6 C 0.000000 7 H 2.612070 0.000000 8 H 3.429798 2.425532 0.000000 9 H 2.143706 3.664834 3.194678 0.000000 10 H 1.086858 3.096556 4.085760 3.086816 0.000000 11 H 1.086731 2.579300 3.876893 2.488506 1.832002 12 H 2.430525 1.824654 3.083275 4.066132 2.242709 13 H 4.120620 4.280287 2.432323 3.782142 4.395533 14 H 3.435876 3.857397 3.092107 4.050638 3.269678 15 H 2.686730 4.531633 4.095232 3.084969 2.480670 16 H 3.400226 4.986569 3.773417 2.477850 3.740307 11 12 13 14 15 11 H 0.000000 12 H 2.930740 0.000000 13 H 5.018199 3.859292 0.000000 14 H 4.439363 2.703735 1.821735 0.000000 15 H 3.748663 3.549789 3.015592 2.207657 0.000000 16 H 4.302083 4.588322 2.581608 2.996163 1.831290 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 1.207020 1.121886 -0.142887 2 6 0 1.415778 -0.148552 0.389048 3 6 0 0.944719 -1.312590 -0.214064 4 6 0 -1.221669 -1.101426 -0.144656 5 6 0 -1.387733 0.147208 0.446908 6 6 0 -0.949259 1.295205 -0.219785 7 1 0 1.477379 1.992457 0.449677 8 1 0 1.636749 -0.207303 1.459065 9 1 0 -1.531223 0.199076 1.528154 10 1 0 -0.973557 1.286777 -1.306339 11 1 0 -1.077233 2.274848 0.232882 12 1 0 1.267348 1.279426 -1.216708 13 1 0 1.060610 -2.264743 0.296653 14 1 0 0.893801 -1.397189 -1.296534 15 1 0 -1.301103 -1.170873 -1.226355 16 1 0 -1.505906 -2.002862 0.392124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4575111 3.6537185 2.3269340 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 226.2887723114 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= 2.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997307 -0.000120 -0.000709 0.073334 Ang= -8.41 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) = -234.541887193 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.000763340 -0.003308978 -0.002544217 2 6 -0.002070282 0.005336458 0.003027991 3 6 -0.000071820 0.001750847 0.000795424 4 6 0.003835024 0.000345983 0.001653370 5 6 -0.001803290 -0.004271170 -0.006382962 6 6 0.004713832 0.001411403 0.003513542 7 1 -0.002048527 0.000256097 0.000948786 8 1 0.000366557 -0.000664491 -0.002507205 9 1 -0.001314108 0.000134458 -0.000396548 10 1 -0.000181645 -0.001136936 0.000116408 11 1 0.000228397 -0.000238124 -0.000439364 12 1 0.000235830 0.000905387 -0.000446555 13 1 -0.001481845 0.000406402 0.001330423 14 1 -0.001253709 -0.001777646 0.001627300 15 1 -0.000243524 0.000955428 0.000402909 16 1 0.000325769 -0.000105117 -0.000699303 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382962 RMS 0.002091101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004372932 RMS 0.001134449 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08952 -0.00136 0.00779 0.01034 0.01351 Eigenvalues --- 0.01628 0.01944 0.02024 0.02580 0.02712 Eigenvalues --- 0.03850 0.04351 0.04899 0.04941 0.05279 Eigenvalues --- 0.05561 0.05635 0.06041 0.06413 0.06466 Eigenvalues --- 0.06741 0.07629 0.08508 0.10659 0.12423 Eigenvalues --- 0.13711 0.17436 0.30635 0.32058 0.35148 Eigenvalues --- 0.37233 0.37472 0.37540 0.37773 0.37839 Eigenvalues --- 0.37912 0.38048 0.38162 0.39406 0.39918 Eigenvalues --- 0.42005 0.493611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61845 -0.57189 -0.15613 -0.15141 0.14721 R1 D35 A10 D42 D36 1 0.13819 -0.13576 -0.12221 -0.12139 -0.11591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06629 0.13819 0.00214 -0.08952 2 R2 -0.57843 -0.57189 0.00152 -0.00136 3 R3 0.00413 -0.00243 -0.00028 0.00779 4 R4 0.00342 -0.00108 -0.00070 0.01034 5 R5 -0.06614 -0.15141 0.00003 0.01351 6 R6 -0.00010 0.00621 0.00017 0.01628 7 R7 0.58130 0.61845 0.00010 0.01944 8 R8 -0.00422 -0.00015 0.00003 0.02024 9 R9 -0.00351 0.00170 0.00021 0.02580 10 R10 -0.06268 -0.15613 0.00104 0.02712 11 R11 -0.00351 0.00105 -0.00100 0.03850 12 R12 -0.00422 0.00033 -0.00028 0.04351 13 R13 0.06245 0.14721 0.00065 0.04899 14 R14 -0.00009 0.00017 -0.00024 0.04941 15 R15 0.00342 -0.00188 0.00082 0.05279 16 R16 0.00413 -0.00268 -0.00216 0.05561 17 A1 0.10718 0.10610 0.00090 0.05635 18 A2 -0.04690 -0.03155 -0.00068 0.06041 19 A3 -0.01992 -0.03924 -0.00059 0.06413 20 A4 0.04826 -0.00667 0.00094 0.06466 21 A5 0.00699 0.03680 -0.00077 0.06741 22 A6 -0.01760 -0.00033 0.00103 0.07629 23 A7 -0.00536 -0.00018 -0.00020 0.08508 24 A8 -0.00613 0.00648 -0.00006 0.10659 25 A9 0.01168 -0.00700 0.00095 0.12423 26 A10 -0.11031 -0.12221 -0.00186 0.13711 27 A11 0.04719 0.04425 -0.00126 0.17436 28 A12 0.01491 0.03027 0.00403 0.30635 29 A13 -0.04750 -0.00165 0.00186 0.32058 30 A14 -0.00258 -0.01058 -0.00075 0.35148 31 A15 0.01542 -0.00937 -0.00024 0.37233 32 A16 -0.10597 -0.08390 -0.00041 0.37472 33 A17 -0.01174 -0.03491 -0.00028 0.37540 34 A18 -0.04473 -0.02182 -0.00043 0.37773 35 A19 0.02321 0.04304 -0.00122 0.37839 36 A20 0.04248 0.03183 -0.00030 0.37912 37 A21 0.01908 -0.00224 -0.00015 0.38048 38 A22 0.00582 0.00302 0.00008 0.38162 39 A23 0.00808 -0.00543 -0.00058 0.39406 40 A24 -0.01341 -0.00382 -0.00454 0.39918 41 A25 0.10568 0.09822 -0.00545 0.42005 42 A26 0.01268 0.05333 -0.00380 0.49361 43 A27 0.04539 0.00157 0.000001000.00000 44 A28 -0.02261 -0.04991 0.000001000.00000 45 A29 -0.04496 -0.03270 0.000001000.00000 46 A30 -0.01969 0.00222 0.000001000.00000 47 D1 0.05521 0.05955 0.000001000.00000 48 D2 0.05214 0.06308 0.000001000.00000 49 D3 0.16693 0.10974 0.000001000.00000 50 D4 0.16387 0.11328 0.000001000.00000 51 D5 -0.01330 -0.03768 0.000001000.00000 52 D6 -0.01637 -0.03415 0.000001000.00000 53 D7 0.00172 0.00686 0.000001000.00000 54 D8 0.00056 0.02343 0.000001000.00000 55 D9 0.01110 0.00890 0.000001000.00000 56 D10 -0.01155 0.00080 0.000001000.00000 57 D11 -0.01271 0.01737 0.000001000.00000 58 D12 -0.00216 0.00284 0.000001000.00000 59 D13 -0.00018 -0.00671 0.000001000.00000 60 D14 -0.00134 0.00986 0.000001000.00000 61 D15 0.00920 -0.00467 0.000001000.00000 62 D16 0.04966 0.03925 0.000001000.00000 63 D17 0.16314 0.10539 0.000001000.00000 64 D18 -0.01874 -0.04127 0.000001000.00000 65 D19 0.04917 0.03842 0.000001000.00000 66 D20 0.16265 0.10456 0.000001000.00000 67 D21 -0.01924 -0.04210 0.000001000.00000 68 D22 -0.00472 0.00262 0.000001000.00000 69 D23 -0.00156 0.02362 0.000001000.00000 70 D24 0.00923 0.01006 0.000001000.00000 71 D25 -0.01524 0.00362 0.000001000.00000 72 D26 -0.01208 0.02463 0.000001000.00000 73 D27 -0.00128 0.01106 0.000001000.00000 74 D28 -0.00347 -0.00808 0.000001000.00000 75 D29 -0.00031 0.01292 0.000001000.00000 76 D30 0.01049 -0.00064 0.000001000.00000 77 D31 -0.05476 -0.06369 0.000001000.00000 78 D32 -0.05345 -0.04384 0.000001000.00000 79 D33 0.01306 0.01240 0.000001000.00000 80 D34 0.01437 0.03225 0.000001000.00000 81 D35 -0.16614 -0.13576 0.000001000.00000 82 D36 -0.16484 -0.11591 0.000001000.00000 83 D37 -0.05768 -0.04484 0.000001000.00000 84 D38 0.01065 0.05777 0.000001000.00000 85 D39 -0.16840 -0.10126 0.000001000.00000 86 D40 -0.05458 -0.06496 0.000001000.00000 87 D41 0.01375 0.03765 0.000001000.00000 88 D42 -0.16530 -0.12139 0.000001000.00000 RFO step: Lambda0=5.119798131D-05 Lambda=-2.52571568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09708673 RMS(Int)= 0.02861869 Iteration 2 RMS(Cart)= 0.02792004 RMS(Int)= 0.00199712 Iteration 3 RMS(Cart)= 0.00072393 RMS(Int)= 0.00185950 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00185950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00343 0.00000 0.02826 0.02837 2.66083 R2 4.09050 0.00159 0.00000 0.08857 0.09004 4.18054 R3 2.05461 0.00004 0.00000 0.00119 0.00119 2.05580 R4 2.05411 -0.00010 0.00000 -0.00158 -0.00158 2.05254 R5 2.63251 -0.00194 0.00000 -0.01053 -0.01098 2.62153 R6 2.06769 -0.00195 0.00000 -0.01424 -0.01424 2.05345 R7 4.11537 0.00437 0.00000 0.03359 0.03209 4.14746 R8 2.05351 0.00033 0.00000 0.00127 0.00127 2.05479 R9 2.05406 -0.00031 0.00000 -0.00034 -0.00034 2.05372 R10 2.62978 0.00102 0.00000 0.02369 0.02349 2.65327 R11 2.05382 -0.00018 0.00000 -0.00304 -0.00304 2.05078 R12 2.05408 0.00007 0.00000 0.00071 0.00071 2.05479 R13 2.64200 -0.00246 0.00000 -0.04001 -0.03943 2.60256 R14 2.06350 -0.00128 0.00000 -0.00160 -0.00160 2.06190 R15 2.05386 0.00014 0.00000 0.00183 0.00183 2.05569 R16 2.05362 0.00014 0.00000 0.00129 0.00129 2.05492 A1 1.80891 0.00081 0.00000 0.02236 0.01798 1.82689 A2 2.07700 -0.00079 0.00000 -0.02014 -0.02024 2.05676 A3 2.09565 -0.00008 0.00000 0.00361 0.00410 2.09975 A4 1.77517 0.00070 0.00000 0.03838 0.04040 1.81557 A5 1.57938 -0.00011 0.00000 -0.03378 -0.03226 1.54712 A6 1.99167 0.00017 0.00000 0.00269 0.00266 1.99433 A7 2.14846 0.00097 0.00000 -0.03397 -0.03698 2.11147 A8 2.04054 -0.00093 0.00000 0.00884 0.00956 2.05009 A9 2.03399 -0.00022 0.00000 0.03679 0.03816 2.07215 A10 1.81477 -0.00103 0.00000 -0.03514 -0.04229 1.77248 A11 2.08590 -0.00061 0.00000 0.04238 0.04347 2.12937 A12 2.10834 -0.00094 0.00000 -0.11204 -0.11119 1.99715 A13 1.74779 0.00229 0.00000 0.01660 0.02105 1.76884 A14 1.56348 0.00079 0.00000 0.09199 0.09225 1.65573 A15 1.98760 0.00067 0.00000 0.03550 0.03218 2.01978 A16 1.79185 0.00100 0.00000 0.03589 0.02774 1.81959 A17 1.60559 -0.00116 0.00000 -0.05284 -0.05090 1.55469 A18 1.76752 0.00037 0.00000 0.01584 0.02005 1.78756 A19 2.06201 -0.00022 0.00000 0.03286 0.03374 2.09574 A20 2.09783 0.00027 0.00000 -0.02579 -0.02474 2.07309 A21 2.00357 -0.00023 0.00000 -0.00725 -0.00769 1.99589 A22 2.09049 0.00221 0.00000 0.05321 0.04977 2.14027 A23 2.07056 -0.00155 0.00000 -0.01272 -0.01132 2.05924 A24 2.06507 -0.00093 0.00000 -0.03115 -0.03001 2.03506 A25 1.80260 0.00014 0.00000 -0.04392 -0.04662 1.75598 A26 1.62799 -0.00129 0.00000 -0.00896 -0.00764 1.62035 A27 1.74639 0.00134 0.00000 -0.01695 -0.01499 1.73140 A28 2.05257 0.00001 0.00000 0.03286 0.03201 2.08458 A29 2.09976 0.00023 0.00000 0.01783 0.01713 2.11689 A30 2.00510 -0.00040 0.00000 -0.01397 -0.01502 1.99008 D1 1.03714 0.00026 0.00000 -0.01774 -0.01873 1.01841 D2 -1.72542 0.00088 0.00000 -0.06149 -0.06083 -1.78625 D3 2.99056 0.00131 0.00000 0.03571 0.03388 3.02444 D4 0.22800 0.00193 0.00000 -0.00803 -0.00822 0.21978 D5 -0.68498 -0.00009 0.00000 0.00776 0.00756 -0.67742 D6 2.83564 0.00053 0.00000 -0.03599 -0.03454 2.80111 D7 0.12733 -0.00097 0.00000 0.10423 0.10390 0.23123 D8 -1.95599 -0.00061 0.00000 0.08128 0.08132 -1.87467 D9 2.30279 -0.00012 0.00000 0.10019 0.10043 2.40322 D10 -2.03767 -0.00073 0.00000 0.10069 0.10004 -1.93763 D11 2.16219 -0.00038 0.00000 0.07774 0.07746 2.23965 D12 0.13779 0.00012 0.00000 0.09665 0.09657 0.23436 D13 2.24233 -0.00095 0.00000 0.10174 0.10139 2.34372 D14 0.15901 -0.00060 0.00000 0.07878 0.07881 0.23782 D15 -1.86539 -0.00010 0.00000 0.09769 0.09792 -1.76748 D16 -1.11581 0.00145 0.00000 -0.11602 -0.11328 -1.22910 D17 -3.04355 -0.00039 0.00000 -0.13239 -0.12954 3.11010 D18 0.59505 0.00144 0.00000 -0.06454 -0.06425 0.53080 D19 1.64806 0.00069 0.00000 -0.07796 -0.07665 1.57141 D20 -0.27968 -0.00115 0.00000 -0.09432 -0.09290 -0.37258 D21 -2.92426 0.00068 0.00000 -0.02648 -0.02762 -2.95188 D22 0.02850 0.00071 0.00000 0.22871 0.22855 0.25705 D23 2.11319 0.00033 0.00000 0.25414 0.25341 2.36660 D24 -2.14934 -0.00014 0.00000 0.23624 0.23566 -1.91368 D25 2.19397 0.00061 0.00000 0.26882 0.26836 2.46232 D26 -2.00453 0.00022 0.00000 0.29425 0.29321 -1.71132 D27 0.01613 -0.00024 0.00000 0.27635 0.27547 0.29159 D28 -2.09600 0.00160 0.00000 0.32391 0.32550 -1.77051 D29 -0.01131 0.00122 0.00000 0.34934 0.35035 0.33904 D30 2.00934 0.00076 0.00000 0.33144 0.33261 2.34195 D31 1.13634 -0.00126 0.00000 -0.11196 -0.11369 1.02265 D32 -1.64304 -0.00022 0.00000 -0.13386 -0.13448 -1.77752 D33 -0.59581 -0.00040 0.00000 -0.08088 -0.08062 -0.67643 D34 2.90799 0.00064 0.00000 -0.10278 -0.10142 2.80658 D35 3.07815 0.00003 0.00000 -0.07871 -0.08110 2.99705 D36 0.29876 0.00108 0.00000 -0.10061 -0.10189 0.19687 D37 -1.22075 0.00260 0.00000 -0.00789 -0.00613 -1.22688 D38 0.54090 0.00115 0.00000 -0.03263 -0.03267 0.50824 D39 3.13846 0.00072 0.00000 0.03613 0.03791 -3.10681 D40 1.55976 0.00143 0.00000 0.01765 0.01794 1.57770 D41 -2.96177 -0.00001 0.00000 -0.00709 -0.00860 -2.97037 D42 -0.36421 -0.00045 0.00000 0.06167 0.06198 -0.30223 Item Value Threshold Converged? Maximum Force 0.004373 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.421401 0.001800 NO RMS Displacement 0.118832 0.001200 NO Predicted change in Energy=-2.450590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800904 -2.248259 1.489459 2 6 0 -0.567800 -0.889354 1.775197 3 6 0 -0.736687 0.084223 0.801497 4 6 0 0.955211 -0.330923 -0.533427 5 6 0 1.395096 -1.607192 -0.147418 6 6 0 0.577291 -2.714915 -0.176932 7 1 0 -0.546902 -2.979114 2.254200 8 1 0 0.039613 -0.657387 2.645841 9 1 0 2.285596 -1.673914 0.479545 10 1 0 -0.230996 -2.763534 -0.903344 11 1 0 0.931244 -3.687288 0.157252 12 1 0 -1.630020 -2.539764 0.851240 13 1 0 -0.589288 1.140879 1.011432 14 1 0 -1.497514 -0.147940 0.060998 15 1 0 0.289536 -0.219033 -1.383175 16 1 0 1.606114 0.522294 -0.358294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408050 0.000000 3 C 2.432671 1.387252 0.000000 4 C 3.294266 2.821551 2.194741 0.000000 5 C 2.812961 2.839841 2.881982 1.404052 0.000000 6 C 2.212249 2.907698 3.243306 2.439944 1.377217 7 H 1.087885 2.144056 3.395644 4.127968 3.379541 8 H 2.138822 1.086637 2.134065 3.324552 3.246807 9 H 3.297920 3.230498 3.511252 2.144682 1.091112 10 H 2.513127 3.286421 3.357369 2.731579 2.133712 11 H 2.616470 3.562767 4.173887 3.426776 2.152854 12 H 1.086155 2.169300 2.772332 3.671471 3.319387 13 H 3.429220 2.169250 1.087346 2.634059 3.582262 14 H 2.633839 2.086274 1.086783 2.530353 3.246543 15 H 3.682234 3.340609 2.432672 1.085225 2.162486 16 H 4.109002 3.357147 2.650611 1.087349 2.150281 6 7 8 9 10 6 C 0.000000 7 H 2.691470 0.000000 8 H 3.534199 2.426479 0.000000 9 H 2.105458 3.588313 3.281860 0.000000 10 H 1.087826 3.180621 4.135915 3.071301 0.000000 11 H 1.087415 2.661506 4.020992 2.447819 1.824551 12 H 2.441318 1.826053 3.090568 4.027394 2.255194 13 H 4.200031 4.303558 2.510094 4.058438 4.363391 14 H 3.309197 3.705312 3.050198 4.100695 3.061920 15 H 2.786980 4.642001 4.060491 3.093648 2.641151 16 H 3.401602 4.870366 3.587534 2.446835 3.803778 11 12 13 14 15 11 H 0.000000 12 H 2.891107 0.000000 13 H 5.133501 3.828305 0.000000 14 H 4.293613 2.522471 1.840993 0.000000 15 H 3.848831 3.750080 2.890646 2.298748 0.000000 16 H 4.294394 4.616464 2.660561 3.202738 1.825739 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 1.034286 1.277831 -0.065547 2 6 0 1.423515 0.014114 0.418319 3 6 0 1.142866 -1.141457 -0.296074 4 6 0 -1.034454 -1.285854 -0.060875 5 6 0 -1.416117 -0.019255 0.409680 6 6 0 -1.162313 1.140019 -0.289171 7 1 0 1.179648 2.137743 0.584772 8 1 0 1.649515 -0.068897 1.477948 9 1 0 -1.628556 0.088730 1.474450 10 1 0 -1.104022 1.107860 -1.374959 11 1 0 -1.439173 2.112611 0.110685 12 1 0 1.102180 1.503476 -1.125834 13 1 0 1.460718 -2.122891 0.047552 14 1 0 1.110429 -1.006746 -1.373987 15 1 0 -1.115382 -1.520669 -1.117297 16 1 0 -1.142054 -2.143609 0.598675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511517 3.5846041 2.3066843 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 225.5374680126 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997258 -0.001836 0.003239 -0.073906 Ang= -8.49 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) = -234.540097384 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.000712608 0.009573561 0.007248320 2 6 -0.006223879 -0.014295237 0.001179997 3 6 -0.000381830 -0.002351985 -0.001051207 4 6 0.000221466 -0.002676442 0.003555507 5 6 0.006756376 0.010491808 -0.006264964 6 6 -0.006147181 -0.007850284 0.001599705 7 1 -0.000674461 -0.001115695 -0.000904851 8 1 0.003249084 0.000440008 0.000976837 9 1 -0.000937185 0.002211796 0.001324492 10 1 -0.000438031 0.000762299 0.000617604 11 1 0.001611061 0.000900202 -0.000497949 12 1 0.000295020 0.001556010 -0.000931779 13 1 0.000586878 -0.000960367 0.000258202 14 1 0.001539699 0.004610168 -0.004892173 15 1 -0.000712876 -0.001089567 -0.000542968 16 1 0.000543250 -0.000206274 -0.001674772 ------------------------------------------------------------------- Cartesian Forces: Max 0.014295237 RMS 0.004074117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010554155 RMS 0.002154326 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08954 0.00315 0.00783 0.01044 0.01354 Eigenvalues --- 0.01636 0.01955 0.02038 0.02584 0.02742 Eigenvalues --- 0.03959 0.04342 0.04911 0.04929 0.05284 Eigenvalues --- 0.05643 0.05712 0.06049 0.06418 0.06532 Eigenvalues --- 0.06773 0.07691 0.08500 0.10775 0.12424 Eigenvalues --- 0.13818 0.17396 0.30691 0.32070 0.35147 Eigenvalues --- 0.37235 0.37473 0.37537 0.37777 0.37862 Eigenvalues --- 0.37906 0.38046 0.38162 0.39304 0.40362 Eigenvalues --- 0.41960 0.492971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61745 -0.57336 -0.15986 0.14931 -0.14777 R1 D35 D42 A10 D4 1 0.13647 -0.13371 -0.12303 -0.11836 0.11339 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06646 0.13647 -0.00188 -0.08954 2 R2 -0.58176 -0.57336 -0.00217 0.00315 3 R3 0.00425 -0.00246 -0.00075 0.00783 4 R4 0.00353 -0.00103 0.00101 0.01044 5 R5 -0.06259 -0.14777 0.00072 0.01354 6 R6 0.00008 0.00634 0.00070 0.01636 7 R7 0.57833 0.61745 -0.00101 0.01955 8 R8 -0.00411 -0.00019 0.00019 0.02038 9 R9 -0.00340 0.00170 -0.00033 0.02584 10 R10 -0.06692 -0.15986 -0.00182 0.02742 11 R11 -0.00342 0.00107 0.00354 0.03959 12 R12 -0.00410 0.00035 0.00030 0.04342 13 R13 0.06259 0.14931 -0.00081 0.04911 14 R14 0.00013 0.00025 0.00061 0.04929 15 R15 0.00354 -0.00194 -0.00050 0.05284 16 R16 0.00425 -0.00268 0.00066 0.05643 17 A1 0.10801 0.10142 0.00492 0.05712 18 A2 -0.04769 -0.02954 0.00190 0.06049 19 A3 -0.02266 -0.04237 0.00058 0.06418 20 A4 0.04652 -0.00880 -0.00415 0.06532 21 A5 0.00828 0.04212 0.00361 0.06773 22 A6 -0.01872 -0.00235 -0.00395 0.07691 23 A7 -0.01100 -0.00564 0.00147 0.08500 24 A8 -0.00475 0.00806 -0.00069 0.10775 25 A9 0.01540 -0.00325 -0.00162 0.12424 26 A10 -0.10602 -0.11836 0.00481 0.13818 27 A11 0.05033 0.04571 -0.00060 0.17396 28 A12 0.01942 0.03697 0.00447 0.30691 29 A13 -0.04662 0.00020 -0.00179 0.32070 30 A14 -0.01319 -0.02262 0.00250 0.35147 31 A15 0.02205 -0.00578 0.00087 0.37235 32 A16 -0.10555 -0.08923 0.00091 0.37473 33 A17 -0.01066 -0.02938 0.00082 0.37537 34 A18 -0.04615 -0.02262 0.00081 0.37777 35 A19 0.02220 0.04132 0.00327 0.37862 36 A20 0.04476 0.03496 0.00123 0.37906 37 A21 0.01735 -0.00334 0.00027 0.38046 38 A22 0.01063 0.00812 -0.00025 0.38162 39 A23 0.00446 -0.00938 0.00326 0.39304 40 A24 -0.01558 -0.00465 0.01451 0.40362 41 A25 0.10748 0.09967 0.00220 0.41960 42 A26 0.00433 0.04678 -0.00232 0.49297 43 A27 0.04723 0.00374 0.000001000.00000 44 A28 -0.01440 -0.04180 0.000001000.00000 45 A29 -0.04272 -0.03289 0.000001000.00000 46 A30 -0.01628 0.00616 0.000001000.00000 47 D1 0.05431 0.06546 0.000001000.00000 48 D2 0.05243 0.06875 0.000001000.00000 49 D3 0.16309 0.11010 0.000001000.00000 50 D4 0.16120 0.11339 0.000001000.00000 51 D5 -0.01522 -0.03415 0.000001000.00000 52 D6 -0.01710 -0.03085 0.000001000.00000 53 D7 0.01239 0.01270 0.000001000.00000 54 D8 0.00805 0.02743 0.000001000.00000 55 D9 0.01767 0.01123 0.000001000.00000 56 D10 -0.00782 0.00191 0.000001000.00000 57 D11 -0.01216 0.01664 0.000001000.00000 58 D12 -0.00254 0.00044 0.000001000.00000 59 D13 0.00523 -0.00600 0.000001000.00000 60 D14 0.00088 0.00873 0.000001000.00000 61 D15 0.01051 -0.00747 0.000001000.00000 62 D16 0.05164 0.04049 0.000001000.00000 63 D17 0.16700 0.10792 0.000001000.00000 64 D18 -0.01081 -0.03370 0.000001000.00000 65 D19 0.04968 0.03926 0.000001000.00000 66 D20 0.16504 0.10670 0.000001000.00000 67 D21 -0.01278 -0.03492 0.000001000.00000 68 D22 -0.00805 -0.00584 0.000001000.00000 69 D23 -0.00206 0.01686 0.000001000.00000 70 D24 0.00940 0.00463 0.000001000.00000 71 D25 -0.01397 -0.00296 0.000001000.00000 72 D26 -0.00798 0.01974 0.000001000.00000 73 D27 0.00347 0.00751 0.000001000.00000 74 D28 -0.00396 -0.01504 0.000001000.00000 75 D29 0.00203 0.00766 0.000001000.00000 76 D30 0.01349 -0.00458 0.000001000.00000 77 D31 -0.06044 -0.06031 0.000001000.00000 78 D32 -0.05574 -0.03916 0.000001000.00000 79 D33 0.01013 0.01636 0.000001000.00000 80 D34 0.01482 0.03751 0.000001000.00000 81 D35 -0.16975 -0.13371 0.000001000.00000 82 D36 -0.16506 -0.11256 0.000001000.00000 83 D37 -0.04715 -0.03992 0.000001000.00000 84 D38 0.01870 0.06367 0.000001000.00000 85 D39 -0.16374 -0.10124 0.000001000.00000 86 D40 -0.04822 -0.06171 0.000001000.00000 87 D41 0.01764 0.04188 0.000001000.00000 88 D42 -0.16480 -0.12303 0.000001000.00000 RFO step: Lambda0=3.944871062D-05 Lambda=-3.38575314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04690970 RMS(Int)= 0.00133168 Iteration 2 RMS(Cart)= 0.00141583 RMS(Int)= 0.00038595 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00038595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 -0.01055 0.00000 -0.02322 -0.02334 2.63749 R2 4.18054 0.00237 0.00000 -0.04529 -0.04507 4.13548 R3 2.05580 -0.00004 0.00000 -0.00053 -0.00053 2.05528 R4 2.05254 -0.00010 0.00000 0.00068 0.00068 2.05321 R5 2.62153 0.00581 0.00000 0.01316 0.01310 2.63463 R6 2.05345 0.00269 0.00000 0.00896 0.00896 2.06240 R7 4.14746 -0.00074 0.00000 -0.02762 -0.02787 4.11959 R8 2.05479 -0.00080 0.00000 -0.00110 -0.00110 2.05369 R9 2.05372 0.00127 0.00000 0.00151 0.00151 2.05523 R10 2.65327 -0.00589 0.00000 -0.01566 -0.01568 2.63759 R11 2.05078 0.00075 0.00000 0.00232 0.00232 2.05310 R12 2.05479 -0.00011 0.00000 0.00038 0.00038 2.05518 R13 2.60256 0.00837 0.00000 0.02971 0.02995 2.63251 R14 2.06190 -0.00014 0.00000 0.00181 0.00181 2.06372 R15 2.05569 -0.00012 0.00000 -0.00062 -0.00062 2.05508 R16 2.05492 -0.00043 0.00000 -0.00098 -0.00098 2.05394 A1 1.82689 -0.00076 0.00000 -0.01231 -0.01312 1.81377 A2 2.05676 0.00052 0.00000 0.01969 0.01973 2.07649 A3 2.09975 -0.00021 0.00000 -0.00649 -0.00649 2.09326 A4 1.81557 0.00098 0.00000 -0.01829 -0.01801 1.79756 A5 1.54712 -0.00110 0.00000 0.01078 0.01127 1.55839 A6 1.99433 0.00012 0.00000 -0.00350 -0.00357 1.99076 A7 2.11147 0.00052 0.00000 0.00947 0.00891 2.12038 A8 2.05009 0.00042 0.00000 0.00202 0.00191 2.05200 A9 2.07215 -0.00120 0.00000 -0.02013 -0.01987 2.05227 A10 1.77248 0.00277 0.00000 0.03377 0.03294 1.80542 A11 2.12937 -0.00044 0.00000 -0.02078 -0.02060 2.10877 A12 1.99715 0.00255 0.00000 0.06272 0.06320 2.06035 A13 1.76884 -0.00203 0.00000 -0.02244 -0.02173 1.74711 A14 1.65573 -0.00257 0.00000 -0.04997 -0.05089 1.60484 A15 2.01978 -0.00115 0.00000 -0.02116 -0.02251 1.99727 A16 1.81959 -0.00116 0.00000 -0.01061 -0.01145 1.80815 A17 1.55469 -0.00098 0.00000 0.01706 0.01717 1.57187 A18 1.78756 0.00286 0.00000 0.00984 0.01030 1.79786 A19 2.09574 0.00129 0.00000 -0.00703 -0.00704 2.08871 A20 2.07309 -0.00165 0.00000 -0.00169 -0.00145 2.07164 A21 1.99589 0.00013 0.00000 0.00103 0.00081 1.99669 A22 2.14027 -0.00040 0.00000 -0.02132 -0.02175 2.11852 A23 2.05924 -0.00138 0.00000 -0.00638 -0.00628 2.05296 A24 2.03506 0.00134 0.00000 0.01947 0.01935 2.05441 A25 1.75598 0.00145 0.00000 0.03701 0.03679 1.79277 A26 1.62035 -0.00060 0.00000 -0.00647 -0.00591 1.61443 A27 1.73140 -0.00015 0.00000 0.02221 0.02250 1.75390 A28 2.08458 -0.00112 0.00000 -0.01984 -0.02010 2.06448 A29 2.11689 -0.00001 0.00000 -0.01477 -0.01582 2.10107 A30 1.99008 0.00077 0.00000 0.01026 0.00981 1.99989 D1 1.01841 -0.00239 0.00000 -0.00199 -0.00178 1.01663 D2 -1.78625 -0.00129 0.00000 0.03040 0.03092 -1.75533 D3 3.02444 -0.00142 0.00000 -0.02301 -0.02329 3.00115 D4 0.21978 -0.00031 0.00000 0.00937 0.00940 0.22918 D5 -0.67742 -0.00052 0.00000 -0.00515 -0.00508 -0.68250 D6 2.80111 0.00058 0.00000 0.02724 0.02762 2.82872 D7 0.23123 -0.00093 0.00000 -0.04108 -0.04124 0.18999 D8 -1.87467 0.00012 0.00000 -0.02527 -0.02524 -1.89992 D9 2.40322 -0.00053 0.00000 -0.03732 -0.03702 2.36620 D10 -1.93763 -0.00165 0.00000 -0.04871 -0.04892 -1.98655 D11 2.23965 -0.00059 0.00000 -0.03289 -0.03293 2.20673 D12 0.23436 -0.00124 0.00000 -0.04495 -0.04470 0.18965 D13 2.34372 -0.00157 0.00000 -0.04631 -0.04649 2.29723 D14 0.23782 -0.00051 0.00000 -0.03049 -0.03050 0.20732 D15 -1.76748 -0.00116 0.00000 -0.04255 -0.04228 -1.80975 D16 -1.22910 -0.00074 0.00000 0.03562 0.03594 -1.19316 D17 3.11010 -0.00004 0.00000 0.04835 0.04876 -3.12433 D18 0.53080 -0.00152 0.00000 0.01424 0.01463 0.54543 D19 1.57141 -0.00155 0.00000 0.00709 0.00734 1.57875 D20 -0.37258 -0.00085 0.00000 0.01982 0.02016 -0.35242 D21 -2.95188 -0.00233 0.00000 -0.01429 -0.01396 -2.96584 D22 0.25705 -0.00133 0.00000 -0.07878 -0.07883 0.17822 D23 2.36660 -0.00042 0.00000 -0.08262 -0.08285 2.28374 D24 -1.91368 -0.00028 0.00000 -0.07672 -0.07681 -1.99049 D25 2.46232 -0.00153 0.00000 -0.09707 -0.09738 2.36494 D26 -1.71132 -0.00062 0.00000 -0.10092 -0.10141 -1.81273 D27 0.29159 -0.00047 0.00000 -0.09502 -0.09537 0.19622 D28 -1.77051 -0.00383 0.00000 -0.13708 -0.13634 -1.90684 D29 0.33904 -0.00292 0.00000 -0.14092 -0.14036 0.19868 D30 2.34195 -0.00277 0.00000 -0.13503 -0.13432 2.20763 D31 1.02265 -0.00269 0.00000 0.01826 0.01801 1.04066 D32 -1.77752 -0.00148 0.00000 0.04233 0.04198 -1.73554 D33 -0.67643 -0.00122 0.00000 0.00662 0.00674 -0.66969 D34 2.80658 -0.00001 0.00000 0.03069 0.03072 2.83730 D35 2.99705 -0.00078 0.00000 0.02221 0.02207 3.01912 D36 0.19687 0.00043 0.00000 0.04628 0.04605 0.24292 D37 -1.22688 0.00039 0.00000 0.01292 0.01302 -1.21385 D38 0.50824 0.00024 0.00000 0.02197 0.02180 0.53004 D39 -3.10681 -0.00044 0.00000 -0.03453 -0.03402 -3.14084 D40 1.57770 -0.00130 0.00000 -0.01542 -0.01565 1.56205 D41 -2.97037 -0.00145 0.00000 -0.00637 -0.00687 -2.97724 D42 -0.30223 -0.00213 0.00000 -0.06287 -0.06270 -0.36493 Item Value Threshold Converged? Maximum Force 0.010554 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.157515 0.001800 NO RMS Displacement 0.046957 0.001200 NO Predicted change in Energy=-1.939024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826101 -2.262984 1.484640 2 6 0 -0.583589 -0.921176 1.782504 3 6 0 -0.712916 0.074422 0.815131 4 6 0 0.930327 -0.336001 -0.557343 5 6 0 1.402119 -1.581927 -0.141163 6 6 0 0.577614 -2.704776 -0.135081 7 1 0 -0.586896 -3.019386 2.228632 8 1 0 0.034196 -0.701053 2.654853 9 1 0 2.290377 -1.600738 0.493868 10 1 0 -0.218741 -2.763364 -0.873350 11 1 0 0.961811 -3.667127 0.192974 12 1 0 -1.648264 -2.532457 0.827414 13 1 0 -0.505934 1.114014 1.054845 14 1 0 -1.452707 -0.067713 0.030693 15 1 0 0.245120 -0.273789 -1.398180 16 1 0 1.573175 0.532837 -0.436365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395702 0.000000 3 C 2.434033 1.394185 0.000000 4 C 3.311797 2.847676 2.179995 0.000000 5 C 2.841134 2.842556 2.851554 1.395753 0.000000 6 C 2.188400 2.864743 3.208163 2.431832 1.393067 7 H 1.087606 2.145116 3.403749 4.155018 3.411509 8 H 2.132871 1.091378 2.131693 3.354775 3.234943 9 H 3.336561 3.222122 3.453859 2.134090 1.092072 10 H 2.485837 3.252742 3.338893 2.704128 2.135200 11 H 2.614698 3.529180 4.146200 3.414728 2.157215 12 H 1.086514 2.154520 2.769629 3.659385 3.338635 13 H 3.419261 2.162757 1.086764 2.600873 3.512720 14 H 2.706623 2.133684 1.087583 2.469132 3.236110 15 H 3.662658 3.350018 2.436765 1.086456 2.151736 16 H 4.154925 3.418943 2.646242 1.087552 2.142110 6 7 8 9 10 6 C 0.000000 7 H 2.653714 0.000000 8 H 3.477634 2.437639 0.000000 9 H 2.132612 3.647008 3.251099 0.000000 10 H 1.087500 3.134227 4.094548 3.084908 0.000000 11 H 1.086897 2.638553 3.964708 2.474993 1.829627 12 H 2.431177 1.824010 3.086138 4.061065 2.233708 13 H 4.144051 4.297595 2.479161 3.937503 4.339871 14 H 3.332234 3.780600 3.081918 4.071287 3.099435 15 H 2.759651 4.624318 4.080946 3.086052 2.586233 16 H 3.400596 4.938259 3.666957 2.435540 3.777150 11 12 13 14 15 11 H 0.000000 12 H 2.915901 0.000000 13 H 5.075077 3.827975 0.000000 14 H 4.337281 2.597685 1.828044 0.000000 15 H 3.815778 3.693203 2.916746 2.228623 0.000000 16 H 4.290633 4.622860 2.623770 3.120058 1.827420 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 1.213200 1.127723 -0.092479 2 6 0 1.417751 -0.158110 0.410288 3 6 0 0.954611 -1.286363 -0.265211 4 6 0 -1.212603 -1.126934 -0.091585 5 6 0 -1.407273 0.156956 0.420135 6 6 0 -0.962697 1.285842 -0.264412 7 1 0 1.472319 1.983120 0.527231 8 1 0 1.621758 -0.256517 1.477903 9 1 0 -1.589230 0.252384 1.492704 10 1 0 -0.927244 1.249088 -1.350712 11 1 0 -1.122347 2.278076 0.149506 12 1 0 1.297401 1.312269 -1.159890 13 1 0 1.105932 -2.281655 0.144121 14 1 0 0.907607 -1.248875 -1.351131 15 1 0 -1.312132 -1.301175 -1.159349 16 1 0 -1.471999 -1.981396 0.529202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4594905 3.6112456 2.3145165 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 225.8433614936 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997503 0.001265 -0.000322 0.070617 Ang= 8.10 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) = -234.541980600 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000569989 -0.000536937 0.001008072 2 6 -0.002982275 0.000782378 -0.000670575 3 6 0.000572276 -0.000108412 0.001154094 4 6 0.001096072 0.000933947 0.001860223 5 6 -0.000713679 -0.001939931 -0.003882355 6 6 0.003360620 0.000274011 0.001095187 7 1 -0.001086549 -0.000054121 0.000273550 8 1 0.000782987 -0.000200822 -0.001052635 9 1 -0.001360291 -0.000065662 0.000176130 10 1 0.000083334 -0.000426964 0.000234073 11 1 0.000181926 0.000075023 0.000158322 12 1 0.000223914 0.001026536 -0.000573288 13 1 -0.000290579 -0.000163197 0.001124712 14 1 0.000037127 0.000632665 0.000081993 15 1 -0.000249918 -0.000576080 0.000275590 16 1 -0.000224954 0.000347566 -0.001263091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882355 RMS 0.001130739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790096 RMS 0.000608422 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08947 0.00034 0.00792 0.01049 0.01353 Eigenvalues --- 0.01624 0.01969 0.02030 0.02575 0.02773 Eigenvalues --- 0.03982 0.04345 0.04902 0.04932 0.05283 Eigenvalues --- 0.05625 0.05732 0.06045 0.06419 0.06544 Eigenvalues --- 0.06786 0.07721 0.08509 0.10662 0.12420 Eigenvalues --- 0.13792 0.17406 0.30613 0.32061 0.35149 Eigenvalues --- 0.37235 0.37474 0.37539 0.37778 0.37868 Eigenvalues --- 0.37909 0.38047 0.38162 0.39355 0.40452 Eigenvalues --- 0.41990 0.493241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61896 -0.57221 -0.15796 -0.14984 0.14874 R1 D35 D42 A10 D4 1 0.13650 -0.13353 -0.12076 -0.12015 0.11408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06555 0.13650 -0.00036 -0.08947 2 R2 -0.58061 -0.57221 -0.00177 0.00034 3 R3 0.00419 -0.00246 -0.00011 0.00792 4 R4 0.00349 -0.00106 0.00019 0.01049 5 R5 -0.06395 -0.14984 -0.00016 0.01353 6 R6 0.00004 0.00630 0.00032 0.01624 7 R7 0.57958 0.61896 0.00015 0.01969 8 R8 -0.00416 -0.00018 0.00000 0.02030 9 R9 -0.00344 0.00167 -0.00047 0.02575 10 R10 -0.06523 -0.15796 0.00022 0.02773 11 R11 -0.00345 0.00105 -0.00005 0.03982 12 R12 -0.00415 0.00032 -0.00001 0.04345 13 R13 0.06331 0.14874 0.00011 0.04902 14 R14 0.00004 0.00003 -0.00012 0.04932 15 R15 0.00349 -0.00196 0.00004 0.05283 16 R16 0.00420 -0.00269 0.00027 0.05625 17 A1 0.10660 0.10184 -0.00004 0.05732 18 A2 -0.04608 -0.02958 0.00013 0.06045 19 A3 -0.02148 -0.04082 -0.00010 0.06419 20 A4 0.04645 -0.00781 -0.00009 0.06544 21 A5 0.00867 0.04076 -0.00004 0.06786 22 A6 -0.01795 -0.00113 0.00042 0.07721 23 A7 -0.01048 -0.00453 -0.00015 0.08509 24 A8 -0.00445 0.00775 0.00017 0.10662 25 A9 0.01465 -0.00411 0.00032 0.12420 26 A10 -0.10766 -0.12015 -0.00044 0.13792 27 A11 0.04842 0.04445 0.00075 0.17406 28 A12 0.01750 0.03369 0.00228 0.30613 29 A13 -0.04663 0.00027 0.00150 0.32061 30 A14 -0.00835 -0.01697 0.00047 0.35149 31 A15 0.01804 -0.00787 -0.00003 0.37235 32 A16 -0.10530 -0.08654 -0.00009 0.37474 33 A17 -0.01056 -0.03128 0.00005 0.37539 34 A18 -0.04681 -0.02350 -0.00030 0.37778 35 A19 0.02290 0.04220 -0.00023 0.37868 36 A20 0.04527 0.03504 -0.00021 0.37909 37 A21 0.01874 -0.00213 -0.00015 0.38047 38 A22 0.01040 0.00801 -0.00010 0.38162 39 A23 0.00464 -0.00878 0.00039 0.39355 40 A24 -0.01507 -0.00543 -0.00174 0.40452 41 A25 0.10827 0.10019 -0.00249 0.41990 42 A26 0.00787 0.04974 -0.00322 0.49324 43 A27 0.04681 0.00256 0.000001000.00000 44 A28 -0.01816 -0.04575 0.000001000.00000 45 A29 -0.04755 -0.03528 0.000001000.00000 46 A30 -0.01859 0.00315 0.000001000.00000 47 D1 0.05467 0.06294 0.000001000.00000 48 D2 0.05239 0.06640 0.000001000.00000 49 D3 0.16527 0.11062 0.000001000.00000 50 D4 0.16300 0.11408 0.000001000.00000 51 D5 -0.01405 -0.03507 0.000001000.00000 52 D6 -0.01633 -0.03161 0.000001000.00000 53 D7 0.00821 0.01075 0.000001000.00000 54 D8 0.00546 0.02623 0.000001000.00000 55 D9 0.01634 0.01140 0.000001000.00000 56 D10 -0.00959 0.00156 0.000001000.00000 57 D11 -0.01233 0.01705 0.000001000.00000 58 D12 -0.00145 0.00221 0.000001000.00000 59 D13 0.00250 -0.00667 0.000001000.00000 60 D14 -0.00025 0.00882 0.000001000.00000 61 D15 0.01063 -0.00602 0.000001000.00000 62 D16 0.05212 0.04154 0.000001000.00000 63 D17 0.16595 0.10728 0.000001000.00000 64 D18 -0.01446 -0.03708 0.000001000.00000 65 D19 0.05053 0.04048 0.000001000.00000 66 D20 0.16436 0.10623 0.000001000.00000 67 D21 -0.01605 -0.03814 0.000001000.00000 68 D22 -0.00780 -0.00322 0.000001000.00000 69 D23 -0.00220 0.01931 0.000001000.00000 70 D24 0.00932 0.00654 0.000001000.00000 71 D25 -0.01584 -0.00081 0.000001000.00000 72 D26 -0.01025 0.02171 0.000001000.00000 73 D27 0.00128 0.00895 0.000001000.00000 74 D28 -0.00484 -0.01244 0.000001000.00000 75 D29 0.00076 0.01008 0.000001000.00000 76 D30 0.01228 -0.00268 0.000001000.00000 77 D31 -0.05771 -0.06114 0.000001000.00000 78 D32 -0.05441 -0.04085 0.000001000.00000 79 D33 0.01166 0.01531 0.000001000.00000 80 D34 0.01496 0.03560 0.000001000.00000 81 D35 -0.16714 -0.13353 0.000001000.00000 82 D36 -0.16383 -0.11324 0.000001000.00000 83 D37 -0.05137 -0.04170 0.000001000.00000 84 D38 0.01547 0.06093 0.000001000.00000 85 D39 -0.16473 -0.09979 0.000001000.00000 86 D40 -0.05072 -0.06268 0.000001000.00000 87 D41 0.01612 0.03995 0.000001000.00000 88 D42 -0.16407 -0.12076 0.000001000.00000 RFO step: Lambda0=1.427135705D-06 Lambda=-1.66316804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10090889 RMS(Int)= 0.01400359 Iteration 2 RMS(Cart)= 0.01341097 RMS(Int)= 0.00144677 Iteration 3 RMS(Cart)= 0.00015721 RMS(Int)= 0.00143860 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00143860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63749 0.00001 0.00000 0.00784 0.00777 2.64527 R2 4.13548 0.00145 0.00000 -0.03570 -0.03542 4.10006 R3 2.05528 -0.00002 0.00000 -0.00159 -0.00159 2.05368 R4 2.05321 -0.00008 0.00000 0.00122 0.00122 2.05443 R5 2.63463 -0.00141 0.00000 -0.01780 -0.01728 2.61735 R6 2.06240 -0.00044 0.00000 0.00445 0.00445 2.06685 R7 4.11959 0.00121 0.00000 0.01191 0.01160 4.13119 R8 2.05369 0.00004 0.00000 0.00078 0.00078 2.05447 R9 2.05523 -0.00017 0.00000 -0.00244 -0.00244 2.05280 R10 2.63759 0.00079 0.00000 0.00872 0.00806 2.64565 R11 2.05310 -0.00009 0.00000 0.00080 0.00080 2.05390 R12 2.05518 0.00000 0.00000 -0.00184 -0.00184 2.05334 R13 2.63251 -0.00179 0.00000 -0.01208 -0.01181 2.62071 R14 2.06372 -0.00100 0.00000 -0.00381 -0.00381 2.05991 R15 2.05508 -0.00020 0.00000 -0.00217 -0.00217 2.05291 R16 2.05394 0.00005 0.00000 0.00000 0.00000 2.05394 A1 1.81377 0.00004 0.00000 0.00612 0.00316 1.81693 A2 2.07649 -0.00014 0.00000 -0.00397 -0.00334 2.07315 A3 2.09326 -0.00027 0.00000 -0.00623 -0.00637 2.08689 A4 1.79756 0.00045 0.00000 -0.01894 -0.01709 1.78047 A5 1.55839 -0.00008 0.00000 0.02160 0.02192 1.58032 A6 1.99076 0.00020 0.00000 0.00621 0.00615 1.99690 A7 2.12038 0.00146 0.00000 0.04898 0.04758 2.16796 A8 2.05200 -0.00082 0.00000 -0.02255 -0.02186 2.03014 A9 2.05227 -0.00075 0.00000 -0.02709 -0.02662 2.02565 A10 1.80542 -0.00012 0.00000 -0.01547 -0.02053 1.78489 A11 2.10877 -0.00042 0.00000 -0.02958 -0.02910 2.07966 A12 2.06035 0.00007 0.00000 0.03702 0.03780 2.09815 A13 1.74711 0.00101 0.00000 0.02378 0.02585 1.77296 A14 1.60484 -0.00028 0.00000 -0.01282 -0.01097 1.59387 A15 1.99727 0.00005 0.00000 -0.00368 -0.00398 1.99329 A16 1.80815 0.00006 0.00000 0.00269 -0.00386 1.80429 A17 1.57187 -0.00026 0.00000 0.05942 0.06289 1.63476 A18 1.79786 0.00037 0.00000 -0.05772 -0.05504 1.74282 A19 2.08871 -0.00014 0.00000 -0.04768 -0.04799 2.04071 A20 2.07164 0.00017 0.00000 0.04101 0.04242 2.11406 A21 1.99669 -0.00014 0.00000 0.00228 0.00276 1.99945 A22 2.11852 0.00164 0.00000 -0.01649 -0.01949 2.09903 A23 2.05296 -0.00081 0.00000 0.02135 0.02202 2.07498 A24 2.05441 -0.00103 0.00000 -0.00786 -0.00605 2.04836 A25 1.79277 -0.00005 0.00000 -0.00836 -0.01029 1.78247 A26 1.61443 -0.00060 0.00000 0.02426 0.02342 1.63785 A27 1.75390 0.00056 0.00000 -0.04724 -0.04461 1.70929 A28 2.06448 -0.00018 0.00000 -0.00489 -0.00467 2.05981 A29 2.10107 0.00025 0.00000 0.02186 0.02134 2.12241 A30 1.99989 -0.00005 0.00000 -0.00102 -0.00099 1.99890 D1 1.01663 -0.00010 0.00000 0.06474 0.06290 1.07954 D2 -1.75533 0.00041 0.00000 0.07308 0.07222 -1.68311 D3 3.00115 0.00041 0.00000 0.04334 0.04208 3.04323 D4 0.22918 0.00093 0.00000 0.05168 0.05140 0.28059 D5 -0.68250 0.00005 0.00000 0.03712 0.03680 -0.64570 D6 2.82872 0.00056 0.00000 0.04546 0.04612 2.87484 D7 0.18999 -0.00056 0.00000 -0.10453 -0.10466 0.08533 D8 -1.89992 -0.00019 0.00000 -0.10486 -0.10453 -2.00445 D9 2.36620 -0.00007 0.00000 -0.10284 -0.10216 2.26404 D10 -1.98655 -0.00062 0.00000 -0.09410 -0.09454 -2.08109 D11 2.20673 -0.00025 0.00000 -0.09443 -0.09441 2.11232 D12 0.18965 -0.00014 0.00000 -0.09240 -0.09203 0.09762 D13 2.29723 -0.00085 0.00000 -0.10412 -0.10448 2.19274 D14 0.20732 -0.00048 0.00000 -0.10445 -0.10435 0.10297 D15 -1.80975 -0.00037 0.00000 -0.10242 -0.10197 -1.91173 D16 -1.19316 0.00092 0.00000 0.09821 0.09936 -1.09380 D17 -3.12433 -0.00006 0.00000 0.09373 0.09512 -3.02921 D18 0.54543 0.00055 0.00000 0.08640 0.08612 0.63156 D19 1.57875 0.00040 0.00000 0.09080 0.09097 1.66972 D20 -0.35242 -0.00058 0.00000 0.08631 0.08673 -0.26569 D21 -2.96584 0.00002 0.00000 0.07899 0.07773 -2.88811 D22 0.17822 -0.00017 0.00000 -0.20046 -0.19956 -0.02134 D23 2.28374 -0.00038 0.00000 -0.23286 -0.23177 2.05197 D24 -1.99049 -0.00056 0.00000 -0.22163 -0.22115 -2.21164 D25 2.36494 -0.00025 0.00000 -0.22900 -0.22892 2.13602 D26 -1.81273 -0.00047 0.00000 -0.26140 -0.26113 -2.07386 D27 0.19622 -0.00064 0.00000 -0.25017 -0.25051 -0.05428 D28 -1.90684 -0.00014 0.00000 -0.23260 -0.23233 -2.13918 D29 0.19868 -0.00036 0.00000 -0.26500 -0.26454 -0.06587 D30 2.20763 -0.00053 0.00000 -0.25377 -0.25392 1.95371 D31 1.04066 -0.00059 0.00000 0.13785 0.13784 1.17850 D32 -1.73554 0.00025 0.00000 0.14841 0.14953 -1.58601 D33 -0.66969 -0.00027 0.00000 0.08063 0.08168 -0.58801 D34 2.83730 0.00057 0.00000 0.09119 0.09337 2.93066 D35 3.01912 0.00000 0.00000 0.08838 0.08686 3.10598 D36 0.24292 0.00084 0.00000 0.09894 0.09854 0.34146 D37 -1.21385 0.00142 0.00000 0.01334 0.01638 -1.19747 D38 0.53004 0.00062 0.00000 0.03551 0.03647 0.56651 D39 -3.14084 0.00064 0.00000 0.06813 0.06995 -3.07089 D40 1.56205 0.00063 0.00000 0.00863 0.01058 1.57263 D41 -2.97724 -0.00018 0.00000 0.03080 0.03067 -2.94657 D42 -0.36493 -0.00015 0.00000 0.06343 0.06414 -0.30079 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.396193 0.001800 NO RMS Displacement 0.109492 0.001200 NO Predicted change in Energy=-1.550702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847631 -2.267936 1.412520 2 6 0 -0.586475 -0.936726 1.757713 3 6 0 -0.672478 0.127777 0.875798 4 6 0 0.860633 -0.368073 -0.601656 5 6 0 1.401703 -1.565200 -0.117737 6 6 0 0.637189 -2.722163 -0.102869 7 1 0 -0.663893 -3.045293 2.149412 8 1 0 0.036633 -0.778510 2.642560 9 1 0 2.258122 -1.521926 0.555237 10 1 0 -0.100163 -2.856734 -0.889232 11 1 0 1.012268 -3.647251 0.327098 12 1 0 -1.647304 -2.493392 0.711373 13 1 0 -0.350310 1.113455 1.202301 14 1 0 -1.442202 0.141943 0.109405 15 1 0 0.147708 -0.444906 -1.418442 16 1 0 1.435789 0.553717 -0.589410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399814 0.000000 3 C 2.461339 1.385041 0.000000 4 C 3.253391 2.825618 2.186131 0.000000 5 C 2.809809 2.804487 2.855785 1.400017 0.000000 6 C 2.169658 2.854278 3.285600 2.416703 1.386818 7 H 1.086763 2.146037 3.419143 4.130383 3.405485 8 H 2.124456 1.093732 2.108470 3.372295 3.178292 9 H 3.307138 3.143269 3.378268 2.150059 1.090055 10 H 2.490673 3.305941 3.514282 2.683144 2.125762 11 H 2.557318 3.456817 4.170165 3.411537 2.164364 12 H 1.087159 2.154853 2.801400 3.539883 3.293237 13 H 3.424226 2.137171 1.087179 2.629747 3.462260 14 H 2.803416 2.147724 1.086293 2.463488 3.324715 15 H 3.511195 3.296798 2.502840 1.086878 2.125887 16 H 4.145293 3.438017 2.602508 1.086578 2.171048 6 7 8 9 10 6 C 0.000000 7 H 2.621068 0.000000 8 H 3.416992 2.423270 0.000000 9 H 2.121579 3.660630 3.137610 0.000000 10 H 1.086353 3.096240 4.100157 3.070783 0.000000 11 H 1.086897 2.548077 3.813516 2.474107 1.828081 12 H 2.436028 1.827470 3.083172 4.027465 2.255571 13 H 4.170202 4.276744 2.409067 3.764019 4.494384 14 H 3.545706 3.863401 3.074258 4.081620 3.433716 15 H 2.675112 4.488908 4.076196 3.083704 2.481616 16 H 3.406739 4.986250 3.765381 2.508932 3.752362 11 12 13 14 15 11 H 0.000000 12 H 2.924446 0.000000 13 H 5.028610 3.864265 0.000000 14 H 4.519934 2.710982 1.824962 0.000000 15 H 3.748252 3.457525 3.089467 2.281780 0.000000 16 H 4.320589 4.525746 2.591078 2.990106 1.828577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946956 1.323660 -0.165090 2 6 0 1.407241 0.120907 0.383546 3 6 0 1.209035 -1.123546 -0.191249 4 6 0 -0.969361 -1.305462 -0.165408 5 6 0 -1.386400 -0.117320 0.446510 6 6 0 -1.210810 1.098952 -0.196231 7 1 0 1.070706 2.240279 0.405479 8 1 0 1.617120 0.126490 1.456938 9 1 0 -1.511589 -0.098362 1.529186 10 1 0 -1.270152 1.116238 -1.280825 11 1 0 -1.466576 2.039498 0.284707 12 1 0 0.958663 1.460612 -1.243525 13 1 0 1.508933 -2.013668 0.356202 14 1 0 1.230807 -1.236532 -1.271431 15 1 0 -1.047770 -1.355180 -1.248314 16 1 0 -1.070111 -2.262518 0.339116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4392567 3.6610715 2.3217337 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 226.2152233318 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995466 0.000871 -0.003420 -0.095053 Ang= 10.92 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) = -234.541627438 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 -0.001682421 0.004980658 -0.000381595 2 6 -0.001957901 -0.007022125 0.009283777 3 6 -0.000348704 0.002920775 -0.004768587 4 6 0.005324721 -0.004990583 0.001465716 5 6 0.002593937 0.007061741 -0.006789192 6 6 -0.003137777 -0.003983892 0.003961873 7 1 -0.001064676 -0.000154338 0.000296698 8 1 0.000343970 -0.000994496 -0.001556163 9 1 0.000191835 0.001852199 0.000197360 10 1 -0.001491515 -0.000746069 0.000406825 11 1 0.002740866 0.000520705 -0.002027565 12 1 -0.000069414 0.000452619 -0.000013874 13 1 -0.001144461 0.000195406 0.000326204 14 1 -0.000032796 -0.001042366 -0.000971858 15 1 -0.001693711 0.001876646 0.000633302 16 1 0.001428047 -0.000926880 -0.000062921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009283777 RMS 0.003008771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006072330 RMS 0.001672143 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08942 -0.00002 0.00491 0.00944 0.01358 Eigenvalues --- 0.01614 0.02000 0.02125 0.02742 0.03091 Eigenvalues --- 0.04134 0.04365 0.04932 0.04954 0.05278 Eigenvalues --- 0.05541 0.05807 0.06084 0.06452 0.06608 Eigenvalues --- 0.06808 0.07939 0.08485 0.10671 0.12458 Eigenvalues --- 0.13913 0.17891 0.29105 0.32077 0.35184 Eigenvalues --- 0.37236 0.37476 0.37544 0.37786 0.37879 Eigenvalues --- 0.37920 0.38049 0.38163 0.39365 0.40849 Eigenvalues --- 0.41131 0.486521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61757 -0.57260 -0.15794 -0.14940 0.14624 R1 D35 D42 A10 D4 1 0.13908 -0.13483 -0.13010 -0.11916 0.11476 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06722 0.13908 0.00035 -0.08942 2 R2 -0.57922 -0.57260 0.00138 -0.00002 3 R3 0.00415 -0.00234 0.00243 0.00491 4 R4 0.00344 -0.00113 -0.00036 0.00944 5 R5 -0.06591 -0.14940 -0.00040 0.01358 6 R6 -0.00005 0.00535 -0.00075 0.01614 7 R7 0.58051 0.61757 0.00044 0.02000 8 R8 -0.00420 0.00003 -0.00024 0.02125 9 R9 -0.00348 0.00168 -0.00063 0.02742 10 R10 -0.06292 -0.15794 0.00083 0.03091 11 R11 -0.00348 0.00111 -0.00248 0.04134 12 R12 -0.00419 0.00031 -0.00026 0.04365 13 R13 0.06151 0.14624 -0.00058 0.04932 14 R14 -0.00003 -0.00016 0.00016 0.04954 15 R15 0.00345 -0.00175 0.00109 0.05278 16 R16 0.00415 -0.00266 -0.00143 0.05541 17 A1 0.10977 0.10994 0.00007 0.05807 18 A2 -0.05003 -0.03491 -0.00056 0.06084 19 A3 -0.01921 -0.03851 0.00085 0.06452 20 A4 0.04818 -0.00825 -0.00162 0.06608 21 A5 0.00605 0.03768 0.00155 0.06808 22 A6 -0.01826 -0.00110 -0.00363 0.07939 23 A7 -0.00013 0.00461 0.00090 0.08485 24 A8 -0.00860 0.00294 -0.00055 0.10671 25 A9 0.00897 -0.00949 -0.00081 0.12458 26 A10 -0.10904 -0.11916 0.00298 0.13913 27 A11 0.04713 0.04179 -0.00548 0.17891 28 A12 0.01727 0.03243 0.00531 0.29105 29 A13 -0.04934 -0.00213 -0.00237 0.32077 30 A14 -0.00377 -0.00884 -0.00151 0.35184 31 A15 0.01747 -0.00802 0.00018 0.37236 32 A16 -0.10670 -0.08516 0.00036 0.37476 33 A17 -0.01298 -0.03862 -0.00007 0.37544 34 A18 -0.04332 -0.01878 0.00115 0.37786 35 A19 0.02497 0.04493 -0.00149 0.37879 36 A20 0.04333 0.03331 0.00085 0.37920 37 A21 0.01999 -0.00239 0.00051 0.38049 38 A22 0.00000 -0.00142 0.00020 0.38163 39 A23 0.01090 -0.00470 0.00167 0.39365 40 A24 -0.01078 -0.00139 -0.00933 0.40849 41 A25 0.10412 0.09787 -0.00565 0.41131 42 A26 0.01194 0.04957 -0.00196 0.48652 43 A27 0.04440 0.00735 0.000001000.00000 44 A28 -0.02225 -0.04985 0.000001000.00000 45 A29 -0.03814 -0.02888 0.000001000.00000 46 A30 -0.01749 0.00490 0.000001000.00000 47 D1 0.05333 0.05763 0.000001000.00000 48 D2 0.05087 0.06565 0.000001000.00000 49 D3 0.16505 0.10674 0.000001000.00000 50 D4 0.16258 0.11476 0.000001000.00000 51 D5 -0.01467 -0.04182 0.000001000.00000 52 D6 -0.01714 -0.03379 0.000001000.00000 53 D7 0.00066 0.00135 0.000001000.00000 54 D8 -0.00039 0.01956 0.000001000.00000 55 D9 0.00897 0.00430 0.000001000.00000 56 D10 -0.01198 -0.00297 0.000001000.00000 57 D11 -0.01303 0.01524 0.000001000.00000 58 D12 -0.00367 -0.00003 0.000001000.00000 59 D13 0.00003 -0.00996 0.000001000.00000 60 D14 -0.00102 0.00825 0.000001000.00000 61 D15 0.00834 -0.00701 0.000001000.00000 62 D16 0.04975 0.04240 0.000001000.00000 63 D17 0.16353 0.10744 0.000001000.00000 64 D18 -0.01736 -0.03238 0.000001000.00000 65 D19 0.04878 0.03682 0.000001000.00000 66 D20 0.16256 0.10185 0.000001000.00000 67 D21 -0.01833 -0.03797 0.000001000.00000 68 D22 -0.00199 0.00152 0.000001000.00000 69 D23 -0.00154 0.01941 0.000001000.00000 70 D24 0.00937 0.00542 0.000001000.00000 71 D25 -0.01256 -0.00009 0.000001000.00000 72 D26 -0.01211 0.01779 0.000001000.00000 73 D27 -0.00120 0.00380 0.000001000.00000 74 D28 -0.00148 -0.01069 0.000001000.00000 75 D29 -0.00103 0.00720 0.000001000.00000 76 D30 0.00988 -0.00680 0.000001000.00000 77 D31 -0.05543 -0.06464 0.000001000.00000 78 D32 -0.05349 -0.04200 0.000001000.00000 79 D33 0.01150 0.01334 0.000001000.00000 80 D34 0.01344 0.03598 0.000001000.00000 81 D35 -0.16759 -0.13483 0.000001000.00000 82 D36 -0.16565 -0.11219 0.000001000.00000 83 D37 -0.05617 -0.04034 0.000001000.00000 84 D38 0.01154 0.05912 0.000001000.00000 85 D39 -0.16968 -0.10710 0.000001000.00000 86 D40 -0.05356 -0.06334 0.000001000.00000 87 D41 0.01414 0.03612 0.000001000.00000 88 D42 -0.16707 -0.13010 0.000001000.00000 RFO step: Lambda0=1.382171537D-06 Lambda=-2.70797708D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.05217780 RMS(Int)= 0.00224881 Iteration 2 RMS(Cart)= 0.00202469 RMS(Int)= 0.00093816 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00093816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64527 -0.00410 0.00000 -0.02018 -0.02060 2.62467 R2 4.10006 0.00311 0.00000 0.17127 0.17111 4.27117 R3 2.05368 0.00013 0.00000 -0.00028 -0.00028 2.05341 R4 2.05443 -0.00003 0.00000 -0.00240 -0.00240 2.05203 R5 2.61735 0.00607 0.00000 0.01715 0.01665 2.63400 R6 2.06685 -0.00121 0.00000 -0.00251 -0.00251 2.06434 R7 4.13119 0.00240 0.00000 0.14966 0.14982 4.28101 R8 2.05447 -0.00006 0.00000 -0.00305 -0.00305 2.05142 R9 2.05280 0.00070 0.00000 -0.00140 -0.00140 2.05140 R10 2.64565 -0.00593 0.00000 -0.04046 -0.03990 2.60575 R11 2.05390 0.00050 0.00000 -0.00270 -0.00270 2.05120 R12 2.05334 -0.00003 0.00000 -0.00180 -0.00180 2.05153 R13 2.62071 0.00567 0.00000 0.01487 0.01522 2.63593 R14 2.05991 0.00035 0.00000 0.01166 0.01166 2.07156 R15 2.05291 0.00081 0.00000 -0.00068 -0.00068 2.05223 R16 2.05394 -0.00030 0.00000 -0.00206 -0.00206 2.05188 A1 1.81693 -0.00004 0.00000 -0.03235 -0.03346 1.78347 A2 2.07315 -0.00124 0.00000 0.01248 0.01162 2.08477 A3 2.08689 0.00100 0.00000 0.01843 0.01696 2.10385 A4 1.78047 0.00150 0.00000 -0.00733 -0.00629 1.77418 A5 1.58032 -0.00082 0.00000 -0.03994 -0.03954 1.54078 A6 1.99690 -0.00003 0.00000 0.01110 0.01001 2.00691 A7 2.16796 -0.00188 0.00000 -0.02970 -0.03168 2.13628 A8 2.03014 0.00051 0.00000 0.02226 0.02122 2.05136 A9 2.02565 0.00099 0.00000 0.03897 0.03797 2.06363 A10 1.78489 0.00180 0.00000 0.00791 0.00671 1.79159 A11 2.07966 -0.00043 0.00000 0.03587 0.03551 2.11517 A12 2.09815 -0.00026 0.00000 -0.01683 -0.01759 2.08056 A13 1.77296 -0.00022 0.00000 -0.04202 -0.04135 1.73161 A14 1.59387 -0.00091 0.00000 -0.05453 -0.05451 1.53936 A15 1.99329 0.00031 0.00000 0.02252 0.02011 2.01340 A16 1.80429 0.00066 0.00000 -0.04299 -0.04189 1.76239 A17 1.63476 -0.00339 0.00000 -0.07931 -0.07800 1.55676 A18 1.74282 0.00235 0.00000 -0.00078 -0.00107 1.74175 A19 2.04071 0.00156 0.00000 0.05068 0.04661 2.08732 A20 2.11406 -0.00148 0.00000 -0.00334 -0.00529 2.10877 A21 1.99945 0.00006 0.00000 0.01780 0.01548 2.01493 A22 2.09903 -0.00064 0.00000 0.02823 0.02638 2.12541 A23 2.07498 -0.00117 0.00000 0.00848 0.00651 2.08148 A24 2.04836 0.00153 0.00000 0.00033 -0.00173 2.04662 A25 1.78247 0.00219 0.00000 -0.00950 -0.00945 1.77303 A26 1.63785 -0.00206 0.00000 -0.04656 -0.04595 1.59190 A27 1.70929 0.00162 0.00000 0.02879 0.02867 1.73797 A28 2.05981 -0.00031 0.00000 0.04241 0.04183 2.10164 A29 2.12241 -0.00085 0.00000 -0.05263 -0.05240 2.07000 A30 1.99890 0.00026 0.00000 0.02427 0.02458 2.02348 D1 1.07954 -0.00174 0.00000 0.07496 0.07395 1.15349 D2 -1.68311 -0.00084 0.00000 -0.03088 -0.03125 -1.71435 D3 3.04323 -0.00053 0.00000 0.04946 0.04847 3.09171 D4 0.28059 0.00037 0.00000 -0.05638 -0.05672 0.22387 D5 -0.64570 -0.00107 0.00000 0.13640 0.13651 -0.50919 D6 2.87484 -0.00017 0.00000 0.03056 0.03131 2.90615 D7 0.08533 -0.00183 0.00000 -0.07993 -0.08028 0.00504 D8 -2.00445 -0.00136 0.00000 -0.10892 -0.10961 -2.11405 D9 2.26404 -0.00147 0.00000 -0.12903 -0.12937 2.13467 D10 -2.08109 -0.00110 0.00000 -0.07676 -0.07674 -2.15783 D11 2.11232 -0.00063 0.00000 -0.10574 -0.10606 2.00626 D12 0.09762 -0.00074 0.00000 -0.12586 -0.12582 -0.02820 D13 2.19274 -0.00104 0.00000 -0.07780 -0.07750 2.11525 D14 0.10297 -0.00057 0.00000 -0.10679 -0.10682 -0.00385 D15 -1.91173 -0.00068 0.00000 -0.12690 -0.12658 -2.03831 D16 -1.09380 0.00015 0.00000 -0.05433 -0.05444 -1.14824 D17 -3.02921 -0.00062 0.00000 -0.02406 -0.02371 -3.05292 D18 0.63156 0.00009 0.00000 -0.11997 -0.12030 0.51126 D19 1.66972 -0.00084 0.00000 0.04804 0.04805 1.71777 D20 -0.26569 -0.00161 0.00000 0.07831 0.07878 -0.18691 D21 -2.88811 -0.00090 0.00000 -0.01760 -0.01781 -2.90592 D22 -0.02134 -0.00027 0.00000 -0.00789 -0.00852 -0.02985 D23 2.05197 0.00046 0.00000 0.01214 0.01303 2.06500 D24 -2.21164 0.00013 0.00000 0.01256 0.01279 -2.19885 D25 2.13602 -0.00012 0.00000 0.01780 0.01645 2.15247 D26 -2.07386 0.00061 0.00000 0.03784 0.03799 -2.03587 D27 -0.05428 0.00027 0.00000 0.03825 0.03775 -0.01653 D28 -2.13918 -0.00004 0.00000 0.02293 0.02264 -2.11653 D29 -0.06587 0.00069 0.00000 0.04296 0.04418 -0.02168 D30 1.95371 0.00035 0.00000 0.04338 0.04395 1.99765 D31 1.17850 -0.00314 0.00000 0.03585 0.03530 1.21380 D32 -1.58601 -0.00262 0.00000 -0.07434 -0.07536 -1.66137 D33 -0.58801 -0.00007 0.00000 0.13577 0.13715 -0.45086 D34 2.93066 0.00045 0.00000 0.02557 0.02649 2.95715 D35 3.10598 -0.00039 0.00000 0.00176 0.00176 3.10774 D36 0.34146 0.00013 0.00000 -0.10844 -0.10890 0.23256 D37 -1.19747 0.00158 0.00000 -0.01276 -0.01242 -1.20989 D38 0.56651 0.00033 0.00000 -0.05945 -0.05975 0.50677 D39 -3.07089 -0.00164 0.00000 -0.01992 -0.02001 -3.09090 D40 1.57263 0.00051 0.00000 0.09740 0.09772 1.67035 D41 -2.94657 -0.00074 0.00000 0.05071 0.05039 -2.89618 D42 -0.30079 -0.00271 0.00000 0.09024 0.09012 -0.21066 Item Value Threshold Converged? Maximum Force 0.006072 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.201460 0.001800 NO RMS Displacement 0.052185 0.001200 NO Predicted change in Energy=-1.754556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910924 -2.247404 1.433731 2 6 0 -0.578844 -0.948689 1.797254 3 6 0 -0.678873 0.123378 0.912104 4 6 0 0.885999 -0.374128 -0.648586 5 6 0 1.404408 -1.544870 -0.136736 6 6 0 0.664981 -2.727406 -0.113736 7 1 0 -0.770501 -3.054466 2.147642 8 1 0 0.009278 -0.813904 2.707908 9 1 0 2.306982 -1.504845 0.484122 10 1 0 -0.096709 -2.914262 -0.864936 11 1 0 1.106043 -3.607431 0.344517 12 1 0 -1.665485 -2.432233 0.675030 13 1 0 -0.337710 1.115724 1.190155 14 1 0 -1.425105 0.092051 0.124334 15 1 0 0.102337 -0.417569 -1.398380 16 1 0 1.463714 0.544835 -0.630354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388916 0.000000 3 C 2.438555 1.393852 0.000000 4 C 3.327783 2.908268 2.265412 0.000000 5 C 2.884560 2.833556 2.867608 1.378904 0.000000 6 C 2.260207 2.891854 3.314402 2.423392 1.394874 7 H 1.086617 2.143315 3.410812 4.212730 3.496783 8 H 2.127256 1.092403 2.139383 3.496869 3.251569 9 H 3.436288 3.218947 3.427771 2.140267 1.096224 10 H 2.528145 3.344127 3.567077 2.732179 2.158439 11 H 2.665373 3.466727 4.174568 3.389531 2.138874 12 H 1.085888 2.154316 2.749682 3.535226 3.297063 13 H 3.420312 2.165298 1.085567 2.664224 3.445922 14 H 2.729827 2.144285 1.085553 2.481115 3.279301 15 H 3.520774 3.310313 2.498249 1.085450 2.134933 16 H 4.206656 3.506557 2.673478 1.085624 2.148032 6 7 8 9 10 6 C 0.000000 7 H 2.698409 0.000000 8 H 3.471759 2.437636 0.000000 9 H 2.132665 3.826163 3.271401 0.000000 10 H 1.085996 3.090191 4.145835 3.095827 0.000000 11 H 1.085807 2.660535 3.819987 2.425410 1.841160 12 H 2.477973 1.832146 3.091345 4.083747 2.250534 13 H 4.180331 4.300531 2.479402 3.789494 4.530151 14 H 3.517737 3.797743 3.090803 4.075292 3.432377 15 H 2.702263 4.504370 4.126420 3.096198 2.560793 16 H 3.407701 5.065960 3.886586 2.480795 3.802012 11 12 13 14 15 11 H 0.000000 12 H 3.028481 0.000000 13 H 5.010760 3.823132 0.000000 14 H 4.487913 2.594814 1.834750 0.000000 15 H 3.770986 3.388672 3.040582 2.216179 0.000000 16 H 4.280141 4.512078 2.623986 3.019908 1.835601 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 1.170528 1.179649 -0.190787 2 6 0 1.429148 -0.044391 0.412477 3 6 0 1.079724 -1.257186 -0.179009 4 6 0 -1.184074 -1.171939 -0.185628 5 6 0 -1.403086 0.038442 0.437579 6 6 0 -1.088566 1.249561 -0.178814 7 1 0 1.421301 2.097474 0.334044 8 1 0 1.677068 -0.040690 1.476370 9 1 0 -1.592568 0.058732 1.517112 10 1 0 -1.114466 1.338819 -1.260826 11 1 0 -1.237890 2.170077 0.377358 12 1 0 1.134827 1.265016 -1.272725 13 1 0 1.216701 -2.198175 0.344663 14 1 0 1.046071 -1.328256 -1.261710 15 1 0 -1.167517 -1.221408 -1.269824 16 1 0 -1.405569 -2.106402 0.320630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4503896 3.4972927 2.2638265 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 224.5843853028 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997892 -0.001428 0.000899 0.064869 Ang= -7.44 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) = -234.541676286 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 0.003757841 -0.003548810 -0.001489067 2 6 -0.006871593 0.007515839 0.000560714 3 6 0.003077961 -0.003663041 0.001206287 4 6 -0.001696863 0.007964387 0.002686230 5 6 0.004257016 -0.011811217 -0.006356498 6 6 0.003764672 0.001648404 0.008362436 7 1 -0.000935122 -0.000514902 -0.000287507 8 1 0.001701532 -0.000103069 -0.002729851 9 1 -0.004570806 0.001990005 -0.000792727 10 1 0.000308362 0.000485224 0.000150691 11 1 -0.000887415 -0.002192419 -0.002159593 12 1 -0.000851686 0.001306293 0.000694564 13 1 -0.002021919 0.000326796 0.002090169 14 1 -0.000573804 0.000553228 0.000368323 15 1 0.000898360 -0.000146537 -0.001175426 16 1 0.000643465 0.000189820 -0.001128745 ------------------------------------------------------------------- Cartesian Forces: Max 0.011811217 RMS 0.003474716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007203673 RMS 0.001531718 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08936 0.00290 0.00650 0.00991 0.01369 Eigenvalues --- 0.01653 0.01986 0.02129 0.02758 0.03112 Eigenvalues --- 0.04168 0.04367 0.04941 0.04960 0.05276 Eigenvalues --- 0.05688 0.05830 0.06092 0.06450 0.06622 Eigenvalues --- 0.06816 0.07991 0.08516 0.11036 0.12517 Eigenvalues --- 0.14081 0.17966 0.29332 0.32215 0.35223 Eigenvalues --- 0.37237 0.37477 0.37545 0.37791 0.37880 Eigenvalues --- 0.37926 0.38050 0.38166 0.39426 0.41132 Eigenvalues --- 0.41409 0.486661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.62198 -0.56541 -0.15999 0.14867 -0.14849 R1 D35 D42 A10 D36 1 0.13630 -0.13539 -0.12510 -0.11958 -0.11742 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06544 0.13630 0.00115 -0.08936 2 R2 -0.57857 -0.56541 0.00118 0.00290 3 R3 0.00413 -0.00237 0.00091 0.00650 4 R4 0.00343 -0.00122 -0.00142 0.00991 5 R5 -0.06572 -0.14849 0.00038 0.01369 6 R6 -0.00008 0.00536 0.00080 0.01653 7 R7 0.57982 0.62198 0.00031 0.01986 8 R8 -0.00421 -0.00008 -0.00054 0.02129 9 R9 -0.00349 0.00159 -0.00161 0.02758 10 R10 -0.06355 -0.15999 -0.00110 0.03112 11 R11 -0.00349 0.00101 0.00070 0.04168 12 R12 -0.00420 0.00022 0.00007 0.04367 13 R13 0.06432 0.14867 -0.00069 0.04941 14 R14 -0.00009 0.00030 0.00042 0.04960 15 R15 0.00343 -0.00181 0.00022 0.05276 16 R16 0.00414 -0.00276 -0.00284 0.05688 17 A1 0.10615 0.10531 -0.00220 0.05830 18 A2 -0.04417 -0.03007 -0.00023 0.06092 19 A3 -0.01339 -0.03187 0.00003 0.06450 20 A4 0.04700 -0.00930 -0.00074 0.06622 21 A5 0.00782 0.03689 0.00063 0.06816 22 A6 -0.01455 0.00205 0.00191 0.07991 23 A7 0.00079 0.00495 0.00133 0.08516 24 A8 -0.01102 0.00207 -0.00153 0.11036 25 A9 0.01031 -0.00775 0.00155 0.12517 26 A10 -0.11018 -0.11958 0.00251 0.14081 27 A11 0.04095 0.03734 0.00055 0.17966 28 A12 0.01259 0.02729 0.00411 0.29332 29 A13 -0.04353 0.00133 0.00302 0.32215 30 A14 -0.00621 -0.01383 0.00282 0.35223 31 A15 0.01290 -0.01001 0.00054 0.37237 32 A16 -0.10729 -0.08865 -0.00009 0.37477 33 A17 -0.00817 -0.03602 0.00069 0.37545 34 A18 -0.04405 -0.01885 -0.00062 0.37791 35 A19 0.01330 0.03567 0.00019 0.37880 36 A20 0.03845 0.03007 0.00126 0.37926 37 A21 0.01351 -0.00757 -0.00022 0.38050 38 A22 -0.00076 -0.00051 -0.00061 0.38166 39 A23 0.01183 -0.00370 0.00425 0.39426 40 A24 -0.01088 0.00013 -0.00032 0.41132 41 A25 0.10658 0.10123 0.01017 0.41409 42 A26 0.00911 0.04373 -0.00230 0.48666 43 A27 0.04730 0.00961 0.000001000.00000 44 A28 -0.01849 -0.04404 0.000001000.00000 45 A29 -0.03850 -0.03178 0.000001000.00000 46 A30 -0.01585 0.00690 0.000001000.00000 47 D1 0.05609 0.06282 0.000001000.00000 48 D2 0.05418 0.06710 0.000001000.00000 49 D3 0.16726 0.11033 0.000001000.00000 50 D4 0.16535 0.11461 0.000001000.00000 51 D5 -0.01462 -0.03703 0.000001000.00000 52 D6 -0.01653 -0.03275 0.000001000.00000 53 D7 0.00036 -0.00096 0.000001000.00000 54 D8 0.00115 0.01823 0.000001000.00000 55 D9 0.01040 0.00144 0.000001000.00000 56 D10 -0.01178 -0.00576 0.000001000.00000 57 D11 -0.01099 0.01343 0.000001000.00000 58 D12 -0.00174 -0.00336 0.000001000.00000 59 D13 -0.00156 -0.01515 0.000001000.00000 60 D14 -0.00077 0.00404 0.000001000.00000 61 D15 0.00848 -0.01275 0.000001000.00000 62 D16 0.05132 0.04315 0.000001000.00000 63 D17 0.16666 0.11069 0.000001000.00000 64 D18 -0.01657 -0.03515 0.000001000.00000 65 D19 0.05006 0.04032 0.000001000.00000 66 D20 0.16539 0.10787 0.000001000.00000 67 D21 -0.01784 -0.03798 0.000001000.00000 68 D22 0.00003 0.00316 0.000001000.00000 69 D23 0.00158 0.02338 0.000001000.00000 70 D24 0.01084 0.00774 0.000001000.00000 71 D25 -0.01161 0.00167 0.000001000.00000 72 D26 -0.01005 0.02189 0.000001000.00000 73 D27 -0.00079 0.00625 0.000001000.00000 74 D28 -0.00139 -0.01070 0.000001000.00000 75 D29 0.00017 0.00952 0.000001000.00000 76 D30 0.00943 -0.00612 0.000001000.00000 77 D31 -0.05391 -0.06277 0.000001000.00000 78 D32 -0.05319 -0.04480 0.000001000.00000 79 D33 0.01557 0.02294 0.000001000.00000 80 D34 0.01628 0.04091 0.000001000.00000 81 D35 -0.16713 -0.13539 0.000001000.00000 82 D36 -0.16642 -0.11742 0.000001000.00000 83 D37 -0.05877 -0.04312 0.000001000.00000 84 D38 0.01314 0.05937 0.000001000.00000 85 D39 -0.16873 -0.10691 0.000001000.00000 86 D40 -0.05620 -0.06131 0.000001000.00000 87 D41 0.01572 0.04119 0.000001000.00000 88 D42 -0.16616 -0.12510 0.000001000.00000 RFO step: Lambda0=1.482294665D-05 Lambda=-1.60334442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03397621 RMS(Int)= 0.00084903 Iteration 2 RMS(Cart)= 0.00077237 RMS(Int)= 0.00032843 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00032843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62467 0.00285 0.00000 0.00795 0.00800 2.63267 R2 4.27117 0.00015 0.00000 -0.07648 -0.07629 4.19489 R3 2.05341 0.00007 0.00000 0.00034 0.00034 2.05375 R4 2.05203 -0.00012 0.00000 0.00112 0.00112 2.05315 R5 2.63400 -0.00400 0.00000 -0.00352 -0.00366 2.63034 R6 2.06434 -0.00137 0.00000 -0.00009 -0.00009 2.06425 R7 4.28101 0.00243 0.00000 -0.08309 -0.08328 4.19773 R8 2.05142 0.00020 0.00000 0.00165 0.00165 2.05307 R9 2.05140 0.00011 0.00000 0.00170 0.00170 2.05310 R10 2.60575 0.00720 0.00000 0.02798 0.02804 2.63379 R11 2.05120 0.00017 0.00000 0.00190 0.00190 2.05310 R12 2.05153 0.00048 0.00000 0.00211 0.00211 2.05364 R13 2.63593 -0.00192 0.00000 -0.00497 -0.00494 2.63098 R14 2.07156 -0.00414 0.00000 -0.00762 -0.00762 2.06395 R15 2.05223 -0.00040 0.00000 0.00111 0.00111 2.05334 R16 2.05188 0.00051 0.00000 0.00160 0.00160 2.05348 A1 1.78347 0.00116 0.00000 0.01621 0.01602 1.79948 A2 2.08477 0.00091 0.00000 0.00607 0.00584 2.09061 A3 2.10385 -0.00154 0.00000 -0.01587 -0.01620 2.08765 A4 1.77418 -0.00098 0.00000 -0.00469 -0.00466 1.76952 A5 1.54078 0.00104 0.00000 0.02463 0.02492 1.56570 A6 2.00691 0.00000 0.00000 -0.00694 -0.00713 1.99978 A7 2.13628 0.00222 0.00000 0.00217 0.00181 2.13809 A8 2.05136 -0.00070 0.00000 -0.00005 -0.00041 2.05095 A9 2.06363 -0.00177 0.00000 -0.01279 -0.01300 2.05063 A10 1.79159 -0.00005 0.00000 0.00398 0.00343 1.79503 A11 2.11517 -0.00147 0.00000 -0.01393 -0.01413 2.10104 A12 2.08056 0.00061 0.00000 0.00534 0.00508 2.08565 A13 1.73161 0.00234 0.00000 0.02418 0.02464 1.75625 A14 1.53936 -0.00010 0.00000 0.01785 0.01783 1.55719 A15 2.01340 0.00003 0.00000 -0.00965 -0.01020 2.00320 A16 1.76239 -0.00027 0.00000 0.02595 0.02581 1.78820 A17 1.55676 0.00055 0.00000 0.03370 0.03368 1.59043 A18 1.74175 0.00108 0.00000 0.01580 0.01631 1.75806 A19 2.08732 -0.00060 0.00000 -0.01069 -0.01194 2.07538 A20 2.10877 0.00030 0.00000 -0.01284 -0.01369 2.09508 A21 2.01493 -0.00026 0.00000 -0.00664 -0.00772 2.00721 A22 2.12541 0.00284 0.00000 -0.00360 -0.00443 2.12098 A23 2.08148 -0.00329 0.00000 -0.02062 -0.02079 2.06069 A24 2.04662 0.00003 0.00000 0.01056 0.00994 2.05656 A25 1.77303 -0.00050 0.00000 0.01173 0.01132 1.78434 A26 1.59190 -0.00071 0.00000 0.01181 0.01226 1.60416 A27 1.73797 0.00163 0.00000 0.00402 0.00364 1.74161 A28 2.10164 -0.00095 0.00000 -0.02162 -0.02182 2.07982 A29 2.07000 0.00151 0.00000 0.02555 0.02551 2.09551 A30 2.02348 -0.00081 0.00000 -0.01750 -0.01761 2.00587 D1 1.15349 0.00024 0.00000 -0.03760 -0.03779 1.11570 D2 -1.71435 0.00161 0.00000 0.00920 0.00924 -1.70511 D3 3.09171 0.00025 0.00000 -0.02951 -0.02969 3.06202 D4 0.22387 0.00162 0.00000 0.01729 0.01734 0.24121 D5 -0.50919 -0.00129 0.00000 -0.07259 -0.07252 -0.58171 D6 2.90615 0.00008 0.00000 -0.02579 -0.02549 2.88066 D7 0.00504 -0.00018 0.00000 0.04609 0.04581 0.05085 D8 -2.11405 0.00105 0.00000 0.06365 0.06338 -2.05068 D9 2.13467 0.00184 0.00000 0.07872 0.07845 2.21312 D10 -2.15783 -0.00125 0.00000 0.03493 0.03490 -2.12293 D11 2.00626 -0.00002 0.00000 0.05249 0.05247 2.05872 D12 -0.02820 0.00077 0.00000 0.06755 0.06754 0.03933 D13 2.11525 -0.00141 0.00000 0.03707 0.03714 2.15239 D14 -0.00385 -0.00018 0.00000 0.05463 0.05471 0.05086 D15 -2.03831 0.00061 0.00000 0.06969 0.06978 -1.96852 D16 -1.14824 0.00141 0.00000 0.00152 0.00170 -1.14653 D17 -3.05292 -0.00082 0.00000 -0.02536 -0.02512 -3.07804 D18 0.51126 0.00143 0.00000 0.02634 0.02625 0.53750 D19 1.71777 0.00019 0.00000 -0.04367 -0.04344 1.67433 D20 -0.18691 -0.00204 0.00000 -0.07055 -0.07026 -0.25717 D21 -2.90592 0.00022 0.00000 -0.01885 -0.01890 -2.92482 D22 -0.02985 0.00104 0.00000 0.04669 0.04658 0.01673 D23 2.06500 0.00051 0.00000 0.04552 0.04558 2.11058 D24 -2.19885 0.00042 0.00000 0.04606 0.04599 -2.15286 D25 2.15247 0.00033 0.00000 0.04237 0.04226 2.19472 D26 -2.03587 -0.00020 0.00000 0.04120 0.04126 -1.99461 D27 -0.01653 -0.00028 0.00000 0.04174 0.04167 0.02514 D28 -2.11653 0.00044 0.00000 0.03655 0.03656 -2.07997 D29 -0.02168 -0.00008 0.00000 0.03538 0.03557 0.01388 D30 1.99765 -0.00017 0.00000 0.03592 0.03598 2.03363 D31 1.21380 -0.00160 0.00000 -0.05526 -0.05544 1.15836 D32 -1.66137 0.00025 0.00000 0.00335 0.00270 -1.65867 D33 -0.45086 -0.00194 0.00000 -0.10753 -0.10706 -0.55792 D34 2.95715 -0.00009 0.00000 -0.04892 -0.04892 2.90823 D35 3.10774 -0.00034 0.00000 -0.02296 -0.02316 3.08457 D36 0.23256 0.00151 0.00000 0.03565 0.03498 0.26754 D37 -1.20989 0.00275 0.00000 0.01997 0.02013 -1.18976 D38 0.50677 0.00131 0.00000 0.03507 0.03507 0.54184 D39 -3.09090 0.00052 0.00000 -0.00232 -0.00224 -3.09314 D40 1.67035 0.00044 0.00000 -0.04201 -0.04233 1.62801 D41 -2.89618 -0.00100 0.00000 -0.02692 -0.02740 -2.92357 D42 -0.21066 -0.00179 0.00000 -0.06430 -0.06471 -0.27537 Item Value Threshold Converged? Maximum Force 0.007204 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.112429 0.001800 NO RMS Displacement 0.033933 0.001200 NO Predicted change in Energy=-8.841904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878959 -2.255606 1.438500 2 6 0 -0.579420 -0.940233 1.786265 3 6 0 -0.684264 0.114381 0.883923 4 6 0 0.883551 -0.361284 -0.616098 5 6 0 1.404711 -1.561458 -0.135996 6 6 0 0.642719 -2.726338 -0.107652 7 1 0 -0.711006 -3.055099 2.155249 8 1 0 0.027356 -0.780400 2.680420 9 1 0 2.295245 -1.519176 0.494915 10 1 0 -0.121194 -2.877944 -0.865353 11 1 0 1.057712 -3.638195 0.313200 12 1 0 -1.666055 -2.454062 0.716330 13 1 0 -0.385742 1.117800 1.174412 14 1 0 -1.430580 0.071702 0.095525 15 1 0 0.143953 -0.390639 -1.411406 16 1 0 1.481563 0.545331 -0.578164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393151 0.000000 3 C 2.441782 1.391914 0.000000 4 C 3.303978 2.871727 2.221343 0.000000 5 C 2.859375 2.831569 2.865743 1.393744 0.000000 6 C 2.219838 2.875885 3.288432 2.431049 1.392257 7 H 1.086797 2.150842 3.415053 4.180863 3.457893 8 H 2.130729 1.092354 2.129422 3.431583 3.230999 9 H 3.392382 3.204131 3.420133 2.137275 1.092195 10 H 2.503848 3.315988 3.511556 2.721253 2.143241 11 H 2.632214 3.482689 4.176366 3.410583 2.152910 12 H 1.086478 2.148770 2.754796 3.557468 3.309502 13 H 3.419484 2.155777 1.086438 2.646644 3.478694 14 H 2.743033 2.146413 1.086453 2.459489 3.280196 15 H 3.556180 3.324218 2.491892 1.086453 2.141727 16 H 4.181417 3.470602 2.648438 1.086742 2.154060 6 7 8 9 10 6 C 0.000000 7 H 2.657325 0.000000 8 H 3.455241 2.448517 0.000000 9 H 2.133347 3.762089 3.235049 0.000000 10 H 1.086581 3.082743 4.122410 3.088002 0.000000 11 H 1.086655 2.619449 3.851280 2.460641 1.832154 12 H 2.466479 1.828621 3.086493 4.076143 2.251221 13 H 4.180767 4.298944 2.458022 3.821394 4.494063 14 H 3.488392 3.812759 3.087610 4.070894 3.367223 15 H 2.721035 4.533358 4.112001 3.087995 2.560306 16 H 3.410111 5.024142 3.806659 2.464906 3.790794 11 12 13 14 15 11 H 0.000000 12 H 2.997265 0.000000 13 H 5.044277 3.821941 0.000000 14 H 4.472395 2.611576 1.830301 0.000000 15 H 3.788911 3.472910 3.040135 2.227949 0.000000 16 H 4.298380 4.536471 2.624133 3.026344 1.832902 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 1.123953 1.209941 -0.166044 2 6 0 1.423279 -0.023398 0.408541 3 6 0 1.090301 -1.231406 -0.197485 4 6 0 -1.130633 -1.205242 -0.163822 5 6 0 -1.407799 0.023486 0.432776 6 6 0 -1.095617 1.225329 -0.196902 7 1 0 1.337304 2.125525 0.379222 8 1 0 1.649078 -0.040707 1.477162 9 1 0 -1.584709 0.043299 1.510366 10 1 0 -1.116431 1.275569 -1.282121 11 1 0 -1.280839 2.169077 0.308916 12 1 0 1.134175 1.315103 -1.247373 13 1 0 1.287248 -2.172543 0.308304 14 1 0 1.058336 -1.295147 -1.281595 15 1 0 -1.169311 -1.283946 -1.246730 16 1 0 -1.335755 -2.128496 0.371467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397050 3.5648382 2.2857781 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 225.1422124681 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= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000724 0.000862 -0.010860 Ang= 1.25 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) = -234.542608299 A.U. after 12 cycles NFock= 12 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 0.001562287 -0.000141383 -0.000825601 2 6 -0.005048093 0.001434080 0.002434158 3 6 0.002071466 -0.000937044 -0.001117289 4 6 0.002444598 -0.000873146 0.003116103 5 6 0.000444744 -0.000412311 -0.006826351 6 6 0.001787115 0.000132981 0.004007298 7 1 -0.000941525 0.000279017 0.000504431 8 1 0.001036075 -0.000492358 -0.001925432 9 1 -0.001932108 0.000515745 0.000534180 10 1 -0.000302864 0.000137115 0.000318843 11 1 0.000507261 -0.000335278 -0.001221276 12 1 0.000005633 0.000524260 -0.000073017 13 1 -0.001017839 0.000048139 0.000987548 14 1 -0.000766086 -0.000011342 0.000878632 15 1 -0.000189088 0.000385545 0.000218384 16 1 0.000338424 -0.000254021 -0.001010609 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826351 RMS 0.001728408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791190 RMS 0.000697607 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08934 0.00262 0.00670 0.00939 0.01373 Eigenvalues --- 0.01608 0.01992 0.02118 0.02817 0.03124 Eigenvalues --- 0.04200 0.04368 0.04939 0.04965 0.05255 Eigenvalues --- 0.05711 0.05765 0.06078 0.06450 0.06610 Eigenvalues --- 0.06825 0.08047 0.08500 0.10869 0.12473 Eigenvalues --- 0.14058 0.17943 0.28475 0.32158 0.35233 Eigenvalues --- 0.37238 0.37477 0.37546 0.37792 0.37882 Eigenvalues --- 0.37929 0.38050 0.38166 0.39384 0.40741 Eigenvalues --- 0.41386 0.483471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61847 -0.56885 -0.15929 -0.14837 0.14819 D35 R1 D42 D36 A10 1 -0.13808 0.13687 -0.12750 -0.11881 -0.11822 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06551 0.13687 0.00080 -0.08934 2 R2 -0.57967 -0.56885 0.00069 0.00262 3 R3 0.00417 -0.00237 -0.00009 0.00670 4 R4 0.00346 -0.00117 -0.00059 0.00939 5 R5 -0.06523 -0.14837 0.00025 0.01373 6 R6 0.00000 0.00554 0.00040 0.01608 7 R7 0.57975 0.61847 0.00008 0.01992 8 R8 -0.00418 -0.00009 -0.00024 0.02118 9 R9 -0.00346 0.00160 0.00017 0.02817 10 R10 -0.06396 -0.15929 -0.00022 0.03124 11 R11 -0.00347 0.00098 -0.00009 0.04200 12 R12 -0.00417 0.00034 0.00002 0.04368 13 R13 0.06359 0.14819 0.00005 0.04939 14 R14 0.00000 0.00061 -0.00030 0.04965 15 R15 0.00346 -0.00171 0.00061 0.05255 16 R16 0.00417 -0.00269 0.00036 0.05711 17 A1 0.10780 0.10534 -0.00067 0.05765 18 A2 -0.04550 -0.02953 -0.00020 0.06078 19 A3 -0.01738 -0.03694 0.00049 0.06450 20 A4 0.04634 -0.00986 -0.00048 0.06610 21 A5 0.00756 0.03913 -0.00003 0.06825 22 A6 -0.01643 0.00039 0.00011 0.08047 23 A7 -0.00187 0.00084 -0.00014 0.08500 24 A8 -0.00915 0.00458 0.00019 0.10869 25 A9 0.01098 -0.00610 0.00043 0.12473 26 A10 -0.10804 -0.11822 -0.00007 0.14058 27 A11 0.04475 0.04201 -0.00039 0.17943 28 A12 0.01471 0.02866 0.00380 0.28475 29 A13 -0.04590 -0.00003 -0.00049 0.32158 30 A14 -0.00702 -0.01518 -0.00008 0.35233 31 A15 0.01514 -0.00898 -0.00011 0.37238 32 A16 -0.10669 -0.08707 -0.00005 0.37477 33 A17 -0.01013 -0.03604 0.00000 0.37546 34 A18 -0.04540 -0.01902 0.00007 0.37792 35 A19 0.01976 0.04230 -0.00002 0.37882 36 A20 0.04255 0.03094 -0.00004 0.37929 37 A21 0.01729 -0.00412 -0.00009 0.38050 38 A22 0.00178 0.00161 0.00019 0.38166 39 A23 0.00986 -0.00615 0.00085 0.39384 40 A24 -0.01160 -0.00090 -0.00314 0.40741 41 A25 0.10687 0.10116 0.00009 0.41386 42 A26 0.00911 0.04585 -0.00370 0.48347 43 A27 0.04596 0.00925 0.000001000.00000 44 A28 -0.01928 -0.04563 0.000001000.00000 45 A29 -0.04184 -0.03375 0.000001000.00000 46 A30 -0.01707 0.00466 0.000001000.00000 47 D1 0.05379 0.06072 0.000001000.00000 48 D2 0.05200 0.06420 0.000001000.00000 49 D3 0.16612 0.10885 0.000001000.00000 50 D4 0.16433 0.11234 0.000001000.00000 51 D5 -0.01484 -0.03801 0.000001000.00000 52 D6 -0.01663 -0.03453 0.000001000.00000 53 D7 0.00157 0.00389 0.000001000.00000 54 D8 0.00135 0.02198 0.000001000.00000 55 D9 0.01138 0.00660 0.000001000.00000 56 D10 -0.01137 -0.00200 0.000001000.00000 57 D11 -0.01159 0.01609 0.000001000.00000 58 D12 -0.00156 0.00070 0.000001000.00000 59 D13 -0.00030 -0.01013 0.000001000.00000 60 D14 -0.00053 0.00796 0.000001000.00000 61 D15 0.00951 -0.00742 0.000001000.00000 62 D16 0.05281 0.03912 0.000001000.00000 63 D17 0.16633 0.10387 0.000001000.00000 64 D18 -0.01551 -0.04083 0.000001000.00000 65 D19 0.05112 0.03749 0.000001000.00000 66 D20 0.16463 0.10224 0.000001000.00000 67 D21 -0.01720 -0.04247 0.000001000.00000 68 D22 -0.00134 0.00890 0.000001000.00000 69 D23 0.00040 0.03003 0.000001000.00000 70 D24 0.01074 0.01574 0.000001000.00000 71 D25 -0.01282 0.00920 0.000001000.00000 72 D26 -0.01108 0.03032 0.000001000.00000 73 D27 -0.00074 0.01604 0.000001000.00000 74 D28 -0.00213 -0.00301 0.000001000.00000 75 D29 -0.00039 0.01811 0.000001000.00000 76 D30 0.00996 0.00382 0.000001000.00000 77 D31 -0.05571 -0.06759 0.000001000.00000 78 D32 -0.05374 -0.04833 0.000001000.00000 79 D33 0.01326 0.01356 0.000001000.00000 80 D34 0.01523 0.03282 0.000001000.00000 81 D35 -0.16739 -0.13808 0.000001000.00000 82 D36 -0.16542 -0.11881 0.000001000.00000 83 D37 -0.05510 -0.04090 0.000001000.00000 84 D38 0.01390 0.06009 0.000001000.00000 85 D39 -0.16723 -0.10734 0.000001000.00000 86 D40 -0.05324 -0.06106 0.000001000.00000 87 D41 0.01576 0.03993 0.000001000.00000 88 D42 -0.16537 -0.12750 0.000001000.00000 RFO step: Lambda0=7.180830615D-06 Lambda=-3.52881325D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02780975 RMS(Int)= 0.00038464 Iteration 2 RMS(Cart)= 0.00046616 RMS(Int)= 0.00013665 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 -0.00048 0.00000 -0.00007 -0.00005 2.63262 R2 4.19489 0.00110 0.00000 -0.02572 -0.02568 4.16920 R3 2.05375 -0.00002 0.00000 0.00043 0.00043 2.05417 R4 2.05315 -0.00005 0.00000 0.00019 0.00019 2.05334 R5 2.63034 -0.00104 0.00000 0.00138 0.00135 2.63169 R6 2.06425 -0.00107 0.00000 -0.00143 -0.00143 2.06282 R7 4.19773 0.00179 0.00000 -0.04788 -0.04792 4.14981 R8 2.05307 0.00003 0.00000 0.00061 0.00061 2.05368 R9 2.05310 -0.00011 0.00000 0.00080 0.00080 2.05390 R10 2.63379 -0.00178 0.00000 -0.00213 -0.00212 2.63168 R11 2.05310 -0.00004 0.00000 0.00042 0.00042 2.05352 R12 2.05364 -0.00006 0.00000 0.00041 0.00041 2.05405 R13 2.63098 -0.00063 0.00000 -0.00070 -0.00070 2.63028 R14 2.06395 -0.00125 0.00000 -0.00116 -0.00116 2.06279 R15 2.05334 -0.00003 0.00000 0.00073 0.00073 2.05407 R16 2.05348 0.00000 0.00000 0.00010 0.00010 2.05358 A1 1.79948 0.00021 0.00000 0.00279 0.00257 1.80205 A2 2.09061 -0.00042 0.00000 -0.00606 -0.00614 2.08447 A3 2.08765 -0.00008 0.00000 0.00122 0.00125 2.08890 A4 1.76952 0.00067 0.00000 0.01546 0.01562 1.78515 A5 1.56570 -0.00010 0.00000 -0.00350 -0.00347 1.56222 A6 1.99978 0.00014 0.00000 -0.00219 -0.00222 1.99756 A7 2.13809 0.00070 0.00000 -0.00432 -0.00453 2.13356 A8 2.05095 -0.00052 0.00000 -0.00127 -0.00138 2.04957 A9 2.05063 -0.00047 0.00000 -0.00276 -0.00288 2.04775 A10 1.79503 0.00018 0.00000 0.00455 0.00424 1.79927 A11 2.10104 -0.00059 0.00000 -0.00209 -0.00221 2.09883 A12 2.08565 -0.00025 0.00000 -0.01211 -0.01249 2.07316 A13 1.75625 0.00098 0.00000 0.00277 0.00297 1.75922 A14 1.55719 0.00043 0.00000 0.03490 0.03508 1.59227 A15 2.00320 0.00013 0.00000 -0.00467 -0.00508 1.99812 A16 1.78820 0.00040 0.00000 0.01641 0.01604 1.80424 A17 1.59043 -0.00095 0.00000 -0.00297 -0.00286 1.58757 A18 1.75806 0.00098 0.00000 0.01893 0.01911 1.77718 A19 2.07538 0.00006 0.00000 -0.00120 -0.00130 2.07408 A20 2.09508 -0.00013 0.00000 -0.00661 -0.00692 2.08817 A21 2.00721 -0.00017 0.00000 -0.00825 -0.00838 1.99883 A22 2.12098 0.00136 0.00000 -0.00049 -0.00092 2.12005 A23 2.06069 -0.00100 0.00000 -0.00097 -0.00108 2.05961 A24 2.05656 -0.00065 0.00000 -0.00893 -0.00902 2.04754 A25 1.78434 0.00052 0.00000 0.00907 0.00880 1.79314 A26 1.60416 -0.00104 0.00000 -0.00168 -0.00157 1.60259 A27 1.74161 0.00111 0.00000 0.01070 0.01076 1.75236 A28 2.07982 -0.00037 0.00000 -0.00989 -0.00993 2.06989 A29 2.09551 0.00011 0.00000 0.00300 0.00293 2.09844 A30 2.00587 -0.00005 0.00000 -0.00218 -0.00223 2.00364 D1 1.11570 -0.00069 0.00000 -0.02744 -0.02755 1.08815 D2 -1.70511 0.00045 0.00000 0.00290 0.00287 -1.70224 D3 3.06202 0.00009 0.00000 -0.00908 -0.00920 3.05281 D4 0.24121 0.00122 0.00000 0.02127 0.02122 0.26242 D5 -0.58171 -0.00067 0.00000 -0.02532 -0.02535 -0.60706 D6 2.88066 0.00046 0.00000 0.00502 0.00507 2.88574 D7 0.05085 -0.00067 0.00000 0.03559 0.03551 0.08636 D8 -2.05068 -0.00008 0.00000 0.04479 0.04478 -2.00589 D9 2.21312 0.00005 0.00000 0.04608 0.04610 2.25921 D10 -2.12293 -0.00057 0.00000 0.03464 0.03455 -2.08839 D11 2.05872 0.00002 0.00000 0.04384 0.04382 2.10254 D12 0.03933 0.00015 0.00000 0.04513 0.04513 0.08446 D13 2.15239 -0.00074 0.00000 0.03629 0.03621 2.18860 D14 0.05086 -0.00016 0.00000 0.04548 0.04548 0.09635 D15 -1.96852 -0.00002 0.00000 0.04677 0.04679 -1.92173 D16 -1.14653 0.00086 0.00000 -0.01472 -0.01459 -1.16112 D17 -3.07804 -0.00023 0.00000 -0.02045 -0.02029 -3.09832 D18 0.53750 0.00141 0.00000 0.02582 0.02568 0.56318 D19 1.67433 -0.00028 0.00000 -0.04480 -0.04472 1.62962 D20 -0.25717 -0.00137 0.00000 -0.05053 -0.05042 -0.30759 D21 -2.92482 0.00027 0.00000 -0.00426 -0.00446 -2.92927 D22 0.01673 0.00027 0.00000 0.04767 0.04786 0.06459 D23 2.11058 0.00014 0.00000 0.04810 0.04819 2.15877 D24 -2.15286 -0.00013 0.00000 0.04114 0.04113 -2.11172 D25 2.19472 0.00010 0.00000 0.04828 0.04832 2.24304 D26 -1.99461 -0.00003 0.00000 0.04870 0.04864 -1.94596 D27 0.02514 -0.00030 0.00000 0.04174 0.04159 0.06673 D28 -2.07997 0.00039 0.00000 0.05072 0.05080 -2.02917 D29 0.01388 0.00026 0.00000 0.05114 0.05112 0.06500 D30 2.03363 -0.00001 0.00000 0.04419 0.04407 2.07769 D31 1.15836 -0.00155 0.00000 -0.04611 -0.04622 1.11214 D32 -1.65867 -0.00036 0.00000 -0.00810 -0.00809 -1.66676 D33 -0.55792 -0.00068 0.00000 -0.05193 -0.05192 -0.60983 D34 2.90823 0.00051 0.00000 -0.01392 -0.01378 2.89445 D35 3.08457 -0.00012 0.00000 -0.01415 -0.01437 3.07021 D36 0.26754 0.00107 0.00000 0.02386 0.02377 0.29131 D37 -1.18976 0.00167 0.00000 0.00821 0.00826 -1.18150 D38 0.54184 0.00062 0.00000 0.00859 0.00852 0.55036 D39 -3.09314 -0.00010 0.00000 -0.01250 -0.01248 -3.10562 D40 1.62801 0.00041 0.00000 -0.02830 -0.02822 1.59979 D41 -2.92357 -0.00063 0.00000 -0.02792 -0.02796 -2.95154 D42 -0.27537 -0.00135 0.00000 -0.04901 -0.04896 -0.32433 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.072155 0.001800 NO RMS Displacement 0.027740 0.001200 NO Predicted change in Energy=-1.844382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863973 -2.258486 1.449388 2 6 0 -0.580104 -0.935582 1.781263 3 6 0 -0.689701 0.101826 0.858664 4 6 0 0.894530 -0.353504 -0.592281 5 6 0 1.406463 -1.567101 -0.140059 6 6 0 0.626104 -2.719290 -0.111015 7 1 0 -0.683810 -3.042928 2.180011 8 1 0 0.041797 -0.760162 2.661063 9 1 0 2.289448 -1.543840 0.501300 10 1 0 -0.148655 -2.842009 -0.863471 11 1 0 1.035820 -3.647984 0.277047 12 1 0 -1.658934 -2.477022 0.741622 13 1 0 -0.421564 1.116403 1.141133 14 1 0 -1.449901 0.035729 0.084693 15 1 0 0.173544 -0.359171 -1.405305 16 1 0 1.508528 0.541900 -0.539981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393125 0.000000 3 C 2.439344 1.392630 0.000000 4 C 3.299955 2.854308 2.195986 0.000000 5 C 2.856438 2.834915 2.859488 1.392623 0.000000 6 C 2.206247 2.866577 3.260417 2.429118 1.391885 7 H 1.087022 2.147245 3.411081 4.172501 3.453988 8 H 2.129214 1.091596 2.127617 3.387738 3.218656 9 H 3.369519 3.200408 3.422171 2.135092 1.091579 10 H 2.490281 3.288652 3.453208 2.711907 2.137079 11 H 2.629506 3.497285 4.168546 3.410175 2.154397 12 H 1.086579 2.149596 2.757457 3.578939 3.316923 13 H 3.417692 2.155352 1.086762 2.626300 3.490606 14 H 2.732971 2.139706 1.086878 2.471063 3.283046 15 H 3.582334 3.324824 2.466428 1.086674 2.140101 16 H 4.174747 3.454492 2.642363 1.086958 2.149010 6 7 8 9 10 6 C 0.000000 7 H 2.658838 0.000000 8 H 3.444417 2.443141 0.000000 9 H 2.126812 3.729022 3.214134 0.000000 10 H 1.086969 3.096699 4.097890 3.080941 0.000000 11 H 1.086706 2.635241 3.874420 2.459532 1.831218 12 H 2.450935 1.827588 3.086154 4.064272 2.233939 13 H 4.168695 4.295122 2.458940 3.851735 4.445440 14 H 3.455174 3.802023 3.081604 4.080604 3.297519 15 H 2.729498 4.559836 4.088214 3.084742 2.561617 16 H 3.405591 5.005567 3.754110 2.458539 3.781765 11 12 13 14 15 11 H 0.000000 12 H 2.974674 0.000000 13 H 5.056678 3.821438 0.000000 14 H 4.448095 2.605603 1.827949 0.000000 15 H 3.793431 3.528819 3.002635 2.238663 0.000000 16 H 4.294894 4.559519 2.623252 3.065735 1.828359 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 1.146114 1.190643 -0.144173 2 6 0 1.419354 -0.057675 0.410659 3 6 0 1.050538 -1.245791 -0.215257 4 6 0 -1.143436 -1.185838 -0.142897 5 6 0 -1.413210 0.056889 0.424774 6 6 0 -1.058410 1.240704 -0.215573 7 1 0 1.379608 2.089176 0.421280 8 1 0 1.622779 -0.098033 1.482373 9 1 0 -1.585065 0.102016 1.501796 10 1 0 -1.057260 1.264229 -1.302287 11 1 0 -1.248466 2.198718 0.260892 12 1 0 1.174621 1.317965 -1.222890 13 1 0 1.244046 -2.200982 0.265593 14 1 0 1.037061 -1.282819 -1.301420 15 1 0 -1.200204 -1.292164 -1.222865 16 1 0 -1.372819 -2.091704 0.412321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511032 3.5926366 2.2991313 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 225.5685064577 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= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000129 0.001538 0.010307 Ang= 1.19 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) = -234.542776947 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 0.000631764 0.000134113 0.000234697 2 6 -0.003508404 0.000309119 0.001750444 3 6 0.001262879 0.000214772 -0.000757694 4 6 0.000476101 0.001850476 0.000778004 5 6 0.000494019 -0.003035774 -0.002597041 6 6 0.002056695 -0.000110198 0.001222278 7 1 -0.000617997 -0.000069186 0.000116924 8 1 0.000655015 -0.000419663 -0.000969975 9 1 -0.000715199 0.000703453 -0.000024584 10 1 -0.000211077 -0.000413386 0.000316750 11 1 0.000293789 -0.000108588 -0.000483602 12 1 -0.000094673 0.000682752 0.000063807 13 1 -0.000485191 -0.000082001 0.000752364 14 1 -0.000073516 0.000117361 -0.000041096 15 1 -0.000294320 0.000178038 0.000217469 16 1 0.000130117 0.000048711 -0.000578743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508404 RMS 0.001018393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801182 RMS 0.000502871 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08884 0.00359 0.00776 0.00917 0.01362 Eigenvalues --- 0.01549 0.02008 0.02104 0.02808 0.03109 Eigenvalues --- 0.04214 0.04373 0.04924 0.04935 0.05143 Eigenvalues --- 0.05615 0.05713 0.06058 0.06404 0.06593 Eigenvalues --- 0.06832 0.08087 0.08484 0.10741 0.12420 Eigenvalues --- 0.14030 0.17876 0.26184 0.32126 0.35235 Eigenvalues --- 0.37238 0.37476 0.37546 0.37791 0.37882 Eigenvalues --- 0.37931 0.38049 0.38166 0.39073 0.39990 Eigenvalues --- 0.41459 0.476191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61821 -0.57062 -0.15900 0.14926 -0.14758 R1 D35 D36 A10 D42 1 0.13653 -0.13543 -0.12095 -0.11939 -0.11867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06523 0.13653 -0.00088 -0.08884 2 R2 -0.58077 -0.57062 -0.00037 0.00359 3 R3 0.00421 -0.00248 0.00087 0.00776 4 R4 0.00350 -0.00103 0.00007 0.00917 5 R5 -0.06471 -0.14758 -0.00015 0.01362 6 R6 0.00006 0.00685 0.00007 0.01549 7 R7 0.57912 0.61821 0.00000 0.02008 8 R8 -0.00414 -0.00019 0.00002 0.02104 9 R9 -0.00343 0.00159 -0.00028 0.02808 10 R10 -0.06453 -0.15900 -0.00032 0.03109 11 R11 -0.00343 0.00097 0.00009 0.04214 12 R12 -0.00414 0.00035 0.00004 0.04373 13 R13 0.06358 0.14926 -0.00005 0.04924 14 R14 0.00007 0.00217 -0.00026 0.04935 15 R15 0.00350 -0.00181 -0.00011 0.05143 16 R16 0.00421 -0.00266 -0.00023 0.05615 17 A1 0.10801 0.10250 0.00015 0.05713 18 A2 -0.04618 -0.02668 -0.00008 0.06058 19 A3 -0.01857 -0.03886 -0.00005 0.06404 20 A4 0.04637 -0.01301 -0.00011 0.06593 21 A5 0.00743 0.04028 0.00028 0.06832 22 A6 -0.01715 -0.00043 -0.00016 0.08087 23 A7 -0.00420 -0.00375 0.00023 0.08484 24 A8 -0.00786 0.00781 -0.00039 0.10741 25 A9 0.01174 -0.00341 0.00023 0.12420 26 A10 -0.10730 -0.11939 0.00056 0.14030 27 A11 0.04682 0.04579 -0.00070 0.17876 28 A12 0.01810 0.03265 0.00338 0.26184 29 A13 -0.04662 -0.00254 0.00145 0.32126 30 A14 -0.00855 -0.01916 0.00030 0.35235 31 A15 0.01757 -0.00714 0.00019 0.37238 32 A16 -0.10583 -0.08914 -0.00001 0.37476 33 A17 -0.01102 -0.03158 0.00014 0.37546 34 A18 -0.04597 -0.02425 -0.00008 0.37791 35 A19 0.02165 0.04367 -0.00019 0.37882 36 A20 0.04546 0.03383 0.00025 0.37931 37 A21 0.01858 -0.00166 -0.00014 0.38049 38 A22 0.00396 0.00065 -0.00024 0.38166 39 A23 0.00806 -0.00457 -0.00203 0.39073 40 A24 -0.01220 -0.00066 -0.00061 0.39990 41 A25 0.10833 0.10022 -0.00072 0.41459 42 A26 0.00824 0.04877 -0.00041 0.47619 43 A27 0.04594 0.00601 0.000001000.00000 44 A28 -0.01902 -0.04336 0.000001000.00000 45 A29 -0.04497 -0.03765 0.000001000.00000 46 A30 -0.01785 0.00407 0.000001000.00000 47 D1 0.05281 0.06888 0.000001000.00000 48 D2 0.05151 0.06735 0.000001000.00000 49 D3 0.16465 0.11223 0.000001000.00000 50 D4 0.16335 0.11070 0.000001000.00000 51 D5 -0.01554 -0.02903 0.000001000.00000 52 D6 -0.01684 -0.03056 0.000001000.00000 53 D7 0.00361 -0.00040 0.000001000.00000 54 D8 0.00302 0.01434 0.000001000.00000 55 D9 0.01383 -0.00124 0.000001000.00000 56 D10 -0.01136 -0.00880 0.000001000.00000 57 D11 -0.01194 0.00594 0.000001000.00000 58 D12 -0.00114 -0.00964 0.000001000.00000 59 D13 0.00025 -0.01667 0.000001000.00000 60 D14 -0.00034 -0.00193 0.000001000.00000 61 D15 0.01047 -0.01751 0.000001000.00000 62 D16 0.05420 0.03772 0.000001000.00000 63 D17 0.16697 0.10447 0.000001000.00000 64 D18 -0.01365 -0.04520 0.000001000.00000 65 D19 0.05178 0.04137 0.000001000.00000 66 D20 0.16455 0.10813 0.000001000.00000 67 D21 -0.01606 -0.04155 0.000001000.00000 68 D22 -0.00327 -0.00006 0.000001000.00000 69 D23 -0.00047 0.02241 0.000001000.00000 70 D24 0.01059 0.01028 0.000001000.00000 71 D25 -0.01344 0.00220 0.000001000.00000 72 D26 -0.01064 0.02468 0.000001000.00000 73 D27 0.00042 0.01255 0.000001000.00000 74 D28 -0.00263 -0.00964 0.000001000.00000 75 D29 0.00017 0.01284 0.000001000.00000 76 D30 0.01123 0.00071 0.000001000.00000 77 D31 -0.05726 -0.05822 0.000001000.00000 78 D32 -0.05422 -0.04374 0.000001000.00000 79 D33 0.01157 0.01796 0.000001000.00000 80 D34 0.01461 0.03244 0.000001000.00000 81 D35 -0.16781 -0.13543 0.000001000.00000 82 D36 -0.16476 -0.12095 0.000001000.00000 83 D37 -0.05229 -0.04260 0.000001000.00000 84 D38 0.01522 0.06032 0.000001000.00000 85 D39 -0.16525 -0.10351 0.000001000.00000 86 D40 -0.05132 -0.05776 0.000001000.00000 87 D41 0.01619 0.04516 0.000001000.00000 88 D42 -0.16428 -0.11867 0.000001000.00000 RFO step: Lambda0=8.678554829D-06 Lambda=-2.15197196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01563635 RMS(Int)= 0.00014337 Iteration 2 RMS(Cart)= 0.00016278 RMS(Int)= 0.00004022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00024 0.00000 0.00012 0.00012 2.63274 R2 4.16920 0.00166 0.00000 0.00567 0.00566 4.17486 R3 2.05417 0.00003 0.00000 -0.00029 -0.00029 2.05389 R4 2.05334 -0.00011 0.00000 -0.00002 -0.00002 2.05332 R5 2.63169 0.00030 0.00000 -0.00066 -0.00065 2.63104 R6 2.06282 -0.00048 0.00000 -0.00036 -0.00036 2.06245 R7 4.14981 0.00085 0.00000 0.01055 0.01057 4.16038 R8 2.05368 0.00000 0.00000 -0.00018 -0.00018 2.05351 R9 2.05390 0.00007 0.00000 0.00021 0.00021 2.05411 R10 2.63168 0.00180 0.00000 0.00419 0.00420 2.63587 R11 2.05352 0.00003 0.00000 0.00022 0.00022 2.05374 R12 2.05405 0.00009 0.00000 0.00030 0.00030 2.05436 R13 2.63028 -0.00040 0.00000 0.00052 0.00051 2.63079 R14 2.06279 -0.00058 0.00000 0.00030 0.00030 2.06309 R15 2.05407 -0.00002 0.00000 -0.00018 -0.00018 2.05389 R16 2.05358 0.00003 0.00000 0.00018 0.00018 2.05376 A1 1.80205 0.00034 0.00000 0.00040 0.00022 1.80228 A2 2.08447 -0.00019 0.00000 0.00760 0.00763 2.09210 A3 2.08890 -0.00019 0.00000 -0.01141 -0.01140 2.07750 A4 1.78515 0.00024 0.00000 -0.00236 -0.00229 1.78285 A5 1.56222 -0.00003 0.00000 0.00589 0.00596 1.56818 A6 1.99756 0.00011 0.00000 0.00138 0.00137 1.99893 A7 2.13356 0.00071 0.00000 -0.00799 -0.00805 2.12551 A8 2.04957 -0.00060 0.00000 0.00417 0.00419 2.05376 A9 2.04775 -0.00031 0.00000 0.00355 0.00359 2.05133 A10 1.79927 0.00036 0.00000 -0.00116 -0.00122 1.79805 A11 2.09883 -0.00048 0.00000 0.00416 0.00417 2.10301 A12 2.07316 0.00005 0.00000 -0.00238 -0.00239 2.07078 A13 1.75922 0.00067 0.00000 0.00227 0.00232 1.76154 A14 1.59227 -0.00037 0.00000 -0.00366 -0.00368 1.58859 A15 1.99812 0.00010 0.00000 -0.00081 -0.00081 1.99731 A16 1.80424 0.00007 0.00000 0.00054 0.00047 1.80472 A17 1.58757 -0.00064 0.00000 0.00212 0.00210 1.58967 A18 1.77718 0.00059 0.00000 0.00231 0.00237 1.77954 A19 2.07408 0.00018 0.00000 0.00596 0.00597 2.08005 A20 2.08817 -0.00010 0.00000 -0.00702 -0.00701 2.08115 A21 1.99883 -0.00011 0.00000 -0.00107 -0.00108 1.99775 A22 2.12005 0.00102 0.00000 0.01148 0.01141 2.13147 A23 2.05961 -0.00123 0.00000 -0.01237 -0.01233 2.04728 A24 2.04754 0.00004 0.00000 -0.00025 -0.00023 2.04732 A25 1.79314 0.00003 0.00000 0.00245 0.00226 1.79541 A26 1.60259 -0.00072 0.00000 -0.01009 -0.01001 1.59258 A27 1.75236 0.00080 0.00000 0.00780 0.00788 1.76024 A28 2.06989 -0.00003 0.00000 0.00703 0.00704 2.07693 A29 2.09844 0.00010 0.00000 -0.00463 -0.00462 2.09382 A30 2.00364 -0.00015 0.00000 -0.00257 -0.00256 2.00107 D1 1.08815 -0.00048 0.00000 0.02339 0.02337 1.11152 D2 -1.70224 0.00025 0.00000 0.02341 0.02342 -1.67882 D3 3.05281 -0.00003 0.00000 0.02445 0.02442 3.07723 D4 0.26242 0.00069 0.00000 0.02447 0.02446 0.28688 D5 -0.60706 -0.00059 0.00000 0.01966 0.01968 -0.58738 D6 2.88574 0.00013 0.00000 0.01968 0.01972 2.90546 D7 0.08636 -0.00044 0.00000 -0.03230 -0.03232 0.05404 D8 -2.00589 -0.00021 0.00000 -0.03720 -0.03721 -2.04311 D9 2.25921 0.00000 0.00000 -0.03332 -0.03332 2.22590 D10 -2.08839 -0.00048 0.00000 -0.03990 -0.03990 -2.12829 D11 2.10254 -0.00026 0.00000 -0.04479 -0.04479 2.05775 D12 0.08446 -0.00004 0.00000 -0.04091 -0.04090 0.04357 D13 2.18860 -0.00061 0.00000 -0.04249 -0.04249 2.14611 D14 0.09635 -0.00038 0.00000 -0.04738 -0.04739 0.04896 D15 -1.92173 -0.00016 0.00000 -0.04350 -0.04349 -1.96522 D16 -1.16112 0.00083 0.00000 -0.00623 -0.00616 -1.16728 D17 -3.09832 -0.00003 0.00000 -0.01021 -0.01018 -3.10850 D18 0.56318 0.00062 0.00000 -0.01202 -0.01199 0.55119 D19 1.62962 0.00005 0.00000 -0.00612 -0.00609 1.62353 D20 -0.30759 -0.00081 0.00000 -0.01010 -0.01010 -0.31769 D21 -2.92927 -0.00016 0.00000 -0.01191 -0.01192 -2.94119 D22 0.06459 0.00001 0.00000 -0.00114 -0.00114 0.06345 D23 2.15877 0.00003 0.00000 0.00575 0.00574 2.16451 D24 -2.11172 -0.00016 0.00000 0.00543 0.00542 -2.10631 D25 2.24304 -0.00009 0.00000 0.00393 0.00393 2.24698 D26 -1.94596 -0.00008 0.00000 0.01082 0.01082 -1.93515 D27 0.06673 -0.00027 0.00000 0.01049 0.01049 0.07722 D28 -2.02917 0.00001 0.00000 0.00255 0.00255 -2.02662 D29 0.06500 0.00002 0.00000 0.00944 0.00943 0.07444 D30 2.07769 -0.00017 0.00000 0.00911 0.00911 2.08681 D31 1.11214 -0.00086 0.00000 -0.00796 -0.00803 1.10411 D32 -1.66676 -0.00033 0.00000 -0.00418 -0.00422 -1.67098 D33 -0.60983 -0.00020 0.00000 -0.01273 -0.01276 -0.62259 D34 2.89445 0.00033 0.00000 -0.00895 -0.00895 2.88551 D35 3.07021 -0.00013 0.00000 -0.00812 -0.00816 3.06205 D36 0.29131 0.00041 0.00000 -0.00434 -0.00435 0.28696 D37 -1.18150 0.00128 0.00000 0.02440 0.02441 -1.15709 D38 0.55036 0.00044 0.00000 0.01615 0.01613 0.56649 D39 -3.10562 0.00021 0.00000 0.01509 0.01514 -3.09048 D40 1.59979 0.00049 0.00000 0.01822 0.01821 1.61800 D41 -2.95154 -0.00035 0.00000 0.00997 0.00992 -2.94161 D42 -0.32433 -0.00057 0.00000 0.00891 0.00893 -0.31540 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.058240 0.001800 NO RMS Displacement 0.015630 0.001200 NO Predicted change in Energy=-1.058257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871320 -2.254712 1.443240 2 6 0 -0.575513 -0.937108 1.785856 3 6 0 -0.690243 0.102882 0.867315 4 6 0 0.889790 -0.351892 -0.596795 5 6 0 1.405191 -1.568194 -0.148952 6 6 0 0.634578 -2.726695 -0.102803 7 1 0 -0.713733 -3.050494 2.166556 8 1 0 0.055454 -0.770298 2.660622 9 1 0 2.294504 -1.532792 0.483315 10 1 0 -0.142298 -2.872829 -0.848726 11 1 0 1.057598 -3.644503 0.296970 12 1 0 -1.664205 -2.447705 0.725802 13 1 0 -0.424705 1.118479 1.148211 14 1 0 -1.452310 0.034524 0.095226 15 1 0 0.167022 -0.349385 -1.408407 16 1 0 1.509781 0.539501 -0.543358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393187 0.000000 3 C 2.433666 1.392285 0.000000 4 C 3.299086 2.857728 2.201577 0.000000 5 C 2.861622 2.839883 2.866380 1.394844 0.000000 6 C 2.209241 2.869490 3.271511 2.439026 1.392156 7 H 1.086871 2.151846 3.410625 4.182086 3.471114 8 H 2.131763 1.091403 2.129427 3.388502 3.217473 9 H 3.386009 3.207560 3.425142 2.129409 1.091739 10 H 2.483274 3.297834 3.478490 2.735652 2.141607 11 H 2.639352 3.494828 4.174103 3.415883 2.151913 12 H 1.086568 2.142631 2.733884 3.558733 3.310578 13 H 3.415395 2.157491 1.086669 2.633426 3.499909 14 H 2.719428 2.138006 1.086987 2.472577 3.285367 15 H 3.583339 3.331680 2.473532 1.086790 2.145876 16 H 4.174187 3.457464 2.649667 1.087119 2.146829 6 7 8 9 10 6 C 0.000000 7 H 2.659470 0.000000 8 H 3.435024 2.456633 0.000000 9 H 2.127038 3.766458 3.214872 0.000000 10 H 1.086873 3.074090 4.095762 3.083510 0.000000 11 H 1.086801 2.643069 3.853855 2.454380 1.829713 12 H 2.459436 1.828257 3.084550 4.070287 2.230710 13 H 4.180009 4.301267 2.466863 3.855570 4.471917 14 H 3.466792 3.788567 3.082587 4.079914 3.325639 15 H 2.752238 4.566408 4.092263 3.083058 2.603208 16 H 3.410001 5.017541 3.754481 2.442181 3.803500 11 12 13 14 15 11 H 0.000000 12 H 3.004069 0.000000 13 H 5.060418 3.799007 0.000000 14 H 4.458203 2.569822 1.827486 0.000000 15 H 3.815657 3.508731 3.006836 2.242885 0.000000 16 H 4.291446 4.539643 2.634171 3.071933 1.827958 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 1.133646 1.199289 -0.152099 2 6 0 1.418923 -0.039143 0.418751 3 6 0 1.071888 -1.232950 -0.208027 4 6 0 -1.128720 -1.201892 -0.150583 5 6 0 -1.419879 0.039125 0.415714 6 6 0 -1.074632 1.235903 -0.206080 7 1 0 1.364346 2.111836 0.391339 8 1 0 1.609963 -0.070223 1.492855 9 1 0 -1.601928 0.068195 1.491774 10 1 0 -1.070984 1.283638 -1.291898 11 1 0 -1.275782 2.182444 0.288627 12 1 0 1.158910 1.299738 -1.233719 13 1 0 1.277026 -2.186843 0.270362 14 1 0 1.062390 -1.267554 -1.294421 15 1 0 -1.179037 -1.316592 -1.230132 16 1 0 -1.352263 -2.106628 0.409157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457791 3.5814521 2.2921114 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 225.3707165995 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000026 0.001051 -0.005966 Ang= -0.69 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) = -234.542894056 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000531581 0.000561304 0.000343569 2 6 -0.003313442 -0.000262357 0.001292160 3 6 0.001543289 0.000332519 -0.001338314 4 6 0.001033762 0.000083117 0.000805009 5 6 0.000118229 -0.000723066 -0.002175352 6 6 0.001593109 0.000146379 0.000841853 7 1 -0.000124706 0.000052909 0.000129150 8 1 0.000246596 -0.000307561 -0.000652716 9 1 -0.000827040 0.000055767 0.000219300 10 1 -0.000082054 -0.000011757 0.000120414 11 1 0.000249995 -0.000118971 -0.000479520 12 1 -0.000115388 0.000095641 0.000132012 13 1 -0.000060636 -0.000147840 0.000781505 14 1 -0.000156345 0.000202577 0.000162024 15 1 -0.000562229 -0.000064785 0.000505300 16 1 -0.000074720 0.000106123 -0.000686393 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313442 RMS 0.000809943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319448 RMS 0.000370348 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08903 0.00305 0.00858 0.00953 0.01359 Eigenvalues --- 0.01532 0.02012 0.02104 0.02832 0.03151 Eigenvalues --- 0.04233 0.04374 0.04924 0.04940 0.05112 Eigenvalues --- 0.05566 0.05747 0.06059 0.06407 0.06601 Eigenvalues --- 0.06848 0.08112 0.08484 0.10743 0.12411 Eigenvalues --- 0.14029 0.17868 0.25689 0.32110 0.35239 Eigenvalues --- 0.37238 0.37476 0.37546 0.37791 0.37883 Eigenvalues --- 0.37931 0.38048 0.38166 0.38972 0.39936 Eigenvalues --- 0.41494 0.475871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61617 -0.57397 -0.16035 0.14984 -0.14686 R1 D35 D36 D20 D42 1 0.13651 -0.12870 -0.12061 0.11916 -0.11781 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 0.13651 -0.00088 -0.08903 2 R2 -0.58061 -0.57397 -0.00026 0.00305 3 R3 0.00419 -0.00241 -0.00024 0.00858 4 R4 0.00349 -0.00102 0.00002 0.00953 5 R5 -0.06415 -0.14686 -0.00002 0.01359 6 R6 0.00004 0.00731 0.00010 0.01532 7 R7 0.57949 0.61617 -0.00019 0.02012 8 R8 -0.00415 -0.00017 0.00010 0.02104 9 R9 -0.00344 0.00145 0.00002 0.02832 10 R10 -0.06493 -0.16035 0.00010 0.03151 11 R11 -0.00344 0.00086 -0.00011 0.04233 12 R12 -0.00415 0.00019 -0.00004 0.04374 13 R13 0.06422 0.14984 0.00003 0.04924 14 R14 0.00005 0.00239 -0.00010 0.04940 15 R15 0.00349 -0.00182 -0.00015 0.05112 16 R16 0.00420 -0.00272 -0.00022 0.05566 17 A1 0.10744 0.10223 -0.00027 0.05747 18 A2 -0.04613 -0.02885 -0.00009 0.06059 19 A3 -0.01919 -0.03495 -0.00004 0.06407 20 A4 0.04568 -0.01562 -0.00024 0.06601 21 A5 0.00893 0.04080 0.00009 0.06848 22 A6 -0.01756 -0.00125 -0.00012 0.08112 23 A7 -0.00324 0.00081 -0.00020 0.08484 24 A8 -0.00849 0.00536 0.00016 0.10743 25 A9 0.01151 -0.00491 0.00006 0.12411 26 A10 -0.10687 -0.11761 -0.00006 0.14029 27 A11 0.04617 0.04280 -0.00037 0.17868 28 A12 0.01834 0.03611 0.00255 0.25689 29 A13 -0.04592 -0.00400 0.00068 0.32110 30 A14 -0.00923 -0.02177 0.00000 0.35239 31 A15 0.01750 -0.00664 -0.00003 0.37238 32 A16 -0.10685 -0.09251 0.00000 0.37476 33 A17 -0.00944 -0.02877 0.00001 0.37546 34 A18 -0.04687 -0.02884 -0.00002 0.37791 35 A19 0.02137 0.04013 -0.00006 0.37883 36 A20 0.04642 0.03894 0.00001 0.37931 37 A21 0.01871 -0.00002 -0.00003 0.38048 38 A22 0.00307 -0.00658 -0.00006 0.38166 39 A23 0.00819 0.00074 -0.00120 0.38972 40 A24 -0.01138 0.00299 -0.00098 0.39936 41 A25 0.10835 0.09870 0.00033 0.41494 42 A26 0.00748 0.05285 -0.00108 0.47587 43 A27 0.04657 0.00157 0.000001000.00000 44 A28 -0.01839 -0.04464 0.000001000.00000 45 A29 -0.04584 -0.03663 0.000001000.00000 46 A30 -0.01759 0.00517 0.000001000.00000 47 D1 0.05359 0.06105 0.000001000.00000 48 D2 0.05203 0.05793 0.000001000.00000 49 D3 0.16549 0.10082 0.000001000.00000 50 D4 0.16393 0.09770 0.000001000.00000 51 D5 -0.01445 -0.03681 0.000001000.00000 52 D6 -0.01600 -0.03993 0.000001000.00000 53 D7 0.00311 0.00988 0.000001000.00000 54 D8 0.00301 0.02599 0.000001000.00000 55 D9 0.01400 0.00875 0.000001000.00000 56 D10 -0.01159 0.00507 0.000001000.00000 57 D11 -0.01169 0.02118 0.000001000.00000 58 D12 -0.00070 0.00394 0.000001000.00000 59 D13 -0.00014 -0.00176 0.000001000.00000 60 D14 -0.00024 0.01434 0.000001000.00000 61 D15 0.01076 -0.00290 0.000001000.00000 62 D16 0.05428 0.04461 0.000001000.00000 63 D17 0.16700 0.11408 0.000001000.00000 64 D18 -0.01355 -0.03874 0.000001000.00000 65 D19 0.05202 0.04969 0.000001000.00000 66 D20 0.16473 0.11916 0.000001000.00000 67 D21 -0.01582 -0.03366 0.000001000.00000 68 D22 -0.00199 -0.00564 0.000001000.00000 69 D23 0.00027 0.01290 0.000001000.00000 70 D24 0.01156 0.00240 0.000001000.00000 71 D25 -0.01296 -0.00707 0.000001000.00000 72 D26 -0.01070 0.01148 0.000001000.00000 73 D27 0.00058 0.00097 0.000001000.00000 74 D28 -0.00215 -0.01914 0.000001000.00000 75 D29 0.00011 -0.00059 0.000001000.00000 76 D30 0.01139 -0.01110 0.000001000.00000 77 D31 -0.05595 -0.04680 0.000001000.00000 78 D32 -0.05327 -0.03871 0.000001000.00000 79 D33 0.01267 0.03005 0.000001000.00000 80 D34 0.01535 0.03814 0.000001000.00000 81 D35 -0.16671 -0.12870 0.000001000.00000 82 D36 -0.16404 -0.12061 0.000001000.00000 83 D37 -0.05221 -0.05485 0.000001000.00000 84 D38 0.01542 0.05254 0.000001000.00000 85 D39 -0.16512 -0.10927 0.000001000.00000 86 D40 -0.05101 -0.06339 0.000001000.00000 87 D41 0.01662 0.04400 0.000001000.00000 88 D42 -0.16392 -0.11781 0.000001000.00000 RFO step: Lambda0=8.780220149D-06 Lambda=-7.28700243D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01099620 RMS(Int)= 0.00005732 Iteration 2 RMS(Cart)= 0.00006811 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 -0.00058 0.00000 0.00041 0.00041 2.63315 R2 4.17486 0.00132 0.00000 -0.01477 -0.01477 4.16009 R3 2.05389 0.00003 0.00000 0.00003 0.00003 2.05392 R4 2.05332 -0.00002 0.00000 0.00025 0.00025 2.05357 R5 2.63104 0.00039 0.00000 0.00107 0.00107 2.63211 R6 2.06245 -0.00043 0.00000 0.00023 0.00023 2.06268 R7 4.16038 0.00038 0.00000 -0.00041 -0.00040 4.15997 R8 2.05351 0.00005 0.00000 0.00018 0.00018 2.05369 R9 2.05411 -0.00002 0.00000 0.00006 0.00006 2.05417 R10 2.63587 -0.00002 0.00000 -0.00250 -0.00251 2.63336 R11 2.05374 0.00000 0.00000 0.00014 0.00014 2.05388 R12 2.05436 0.00001 0.00000 0.00001 0.00001 2.05436 R13 2.63079 -0.00066 0.00000 0.00249 0.00249 2.63329 R14 2.06309 -0.00054 0.00000 0.00014 0.00014 2.06323 R15 2.05389 -0.00002 0.00000 0.00003 0.00003 2.05392 R16 2.05376 0.00002 0.00000 0.00014 0.00014 2.05390 A1 1.80228 0.00006 0.00000 0.00169 0.00162 1.80390 A2 2.09210 -0.00020 0.00000 0.00333 0.00334 2.09544 A3 2.07750 0.00005 0.00000 -0.00241 -0.00241 2.07509 A4 1.78285 0.00031 0.00000 -0.00433 -0.00430 1.77856 A5 1.56818 -0.00013 0.00000 0.00362 0.00364 1.57183 A6 1.99893 0.00003 0.00000 -0.00163 -0.00163 1.99730 A7 2.12551 0.00055 0.00000 -0.00151 -0.00153 2.12398 A8 2.05376 -0.00049 0.00000 0.00000 -0.00001 2.05375 A9 2.05133 -0.00025 0.00000 -0.00057 -0.00058 2.05076 A10 1.79805 0.00032 0.00000 0.00079 0.00076 1.79881 A11 2.10301 -0.00038 0.00000 -0.00254 -0.00255 2.10045 A12 2.07078 -0.00008 0.00000 -0.00100 -0.00100 2.06978 A13 1.76154 0.00047 0.00000 0.00510 0.00513 1.76667 A14 1.58859 -0.00019 0.00000 -0.00006 -0.00006 1.58853 A15 1.99731 0.00017 0.00000 0.00072 0.00071 1.99802 A16 1.80472 0.00015 0.00000 0.00046 0.00042 1.80514 A17 1.58967 -0.00073 0.00000 -0.00301 -0.00300 1.58667 A18 1.77954 0.00038 0.00000 -0.00133 -0.00131 1.77823 A19 2.08005 0.00016 0.00000 0.00211 0.00210 2.08215 A20 2.08115 -0.00003 0.00000 0.00143 0.00144 2.08259 A21 1.99775 -0.00005 0.00000 -0.00166 -0.00167 1.99607 A22 2.13147 0.00073 0.00000 0.00207 0.00202 2.13349 A23 2.04728 -0.00040 0.00000 0.00017 0.00018 2.04746 A24 2.04732 -0.00045 0.00000 -0.00434 -0.00432 2.04300 A25 1.79541 0.00019 0.00000 0.00487 0.00482 1.80022 A26 1.59258 -0.00049 0.00000 0.00365 0.00366 1.59624 A27 1.76024 0.00056 0.00000 0.00392 0.00397 1.76421 A28 2.07693 -0.00011 0.00000 -0.00055 -0.00058 2.07635 A29 2.09382 -0.00002 0.00000 -0.00438 -0.00440 2.08943 A30 2.00107 -0.00002 0.00000 -0.00114 -0.00117 1.99990 D1 1.11152 -0.00069 0.00000 0.00811 0.00809 1.11962 D2 -1.67882 0.00000 0.00000 0.01493 0.01493 -1.66389 D3 3.07723 -0.00035 0.00000 0.00554 0.00552 3.08275 D4 0.28688 0.00034 0.00000 0.01237 0.01236 0.29924 D5 -0.58738 -0.00059 0.00000 0.00357 0.00357 -0.58381 D6 2.90546 0.00010 0.00000 0.01039 0.01041 2.91587 D7 0.05404 -0.00029 0.00000 -0.01952 -0.01953 0.03451 D8 -2.04311 -0.00007 0.00000 -0.02073 -0.02074 -2.06384 D9 2.22590 -0.00001 0.00000 -0.02083 -0.02083 2.20507 D10 -2.12829 -0.00023 0.00000 -0.02205 -0.02206 -2.15034 D11 2.05775 -0.00001 0.00000 -0.02326 -0.02326 2.03449 D12 0.04357 0.00005 0.00000 -0.02336 -0.02336 0.02021 D13 2.14611 -0.00026 0.00000 -0.02081 -0.02081 2.12529 D14 0.04896 -0.00004 0.00000 -0.02202 -0.02202 0.02694 D15 -1.96522 0.00002 0.00000 -0.02212 -0.02211 -1.98734 D16 -1.16728 0.00077 0.00000 0.00817 0.00819 -1.15909 D17 -3.10850 0.00013 0.00000 0.00242 0.00244 -3.10606 D18 0.55119 0.00071 0.00000 0.00825 0.00825 0.55944 D19 1.62353 0.00003 0.00000 0.00147 0.00147 1.62500 D20 -0.31769 -0.00060 0.00000 -0.00429 -0.00428 -0.32197 D21 -2.94119 -0.00003 0.00000 0.00154 0.00154 -2.93965 D22 0.06345 -0.00013 0.00000 -0.01344 -0.01343 0.05002 D23 2.16451 -0.00014 0.00000 -0.01204 -0.01203 2.15248 D24 -2.10631 -0.00032 0.00000 -0.01464 -0.01464 -2.12094 D25 2.24698 -0.00022 0.00000 -0.01379 -0.01378 2.23319 D26 -1.93515 -0.00024 0.00000 -0.01239 -0.01239 -1.94754 D27 0.07722 -0.00042 0.00000 -0.01499 -0.01499 0.06223 D28 -2.02662 -0.00004 0.00000 -0.01250 -0.01250 -2.03912 D29 0.07444 -0.00006 0.00000 -0.01110 -0.01110 0.06334 D30 2.08681 -0.00024 0.00000 -0.01371 -0.01370 2.07311 D31 1.10411 -0.00062 0.00000 0.00004 0.00002 1.10413 D32 -1.67098 -0.00016 0.00000 0.00742 0.00743 -1.66356 D33 -0.62259 0.00010 0.00000 0.00265 0.00265 -0.61994 D34 2.88551 0.00056 0.00000 0.01004 0.01005 2.89556 D35 3.06205 -0.00005 0.00000 -0.00060 -0.00062 3.06143 D36 0.28696 0.00042 0.00000 0.00678 0.00679 0.29374 D37 -1.15709 0.00080 0.00000 0.01359 0.01361 -1.14348 D38 0.56649 0.00031 0.00000 0.02065 0.02064 0.58713 D39 -3.09048 -0.00002 0.00000 0.00731 0.00734 -3.08314 D40 1.61800 0.00035 0.00000 0.00710 0.00711 1.62511 D41 -2.94161 -0.00015 0.00000 0.01415 0.01414 -2.92747 D42 -0.31540 -0.00047 0.00000 0.00082 0.00084 -0.31456 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.035096 0.001800 NO RMS Displacement 0.010991 0.001200 NO Predicted change in Energy=-3.245731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874726 -2.253363 1.434862 2 6 0 -0.575396 -0.938634 1.786226 3 6 0 -0.685241 0.106334 0.871885 4 6 0 0.884610 -0.354185 -0.601034 5 6 0 1.404492 -1.566435 -0.151522 6 6 0 0.637343 -2.728256 -0.093008 7 1 0 -0.727501 -3.055811 2.153004 8 1 0 0.059473 -0.779387 2.659729 9 1 0 2.294304 -1.526547 0.479903 10 1 0 -0.131764 -2.889552 -0.843863 11 1 0 1.068431 -3.638502 0.315542 12 1 0 -1.664773 -2.436695 0.711581 13 1 0 -0.414605 1.118683 1.159923 14 1 0 -1.451281 0.046380 0.102991 15 1 0 0.153856 -0.354504 -1.405569 16 1 0 1.502369 0.539255 -0.556580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393401 0.000000 3 C 2.433314 1.392854 0.000000 4 C 3.293481 2.858708 2.201364 0.000000 5 C 2.860650 2.840591 2.865746 1.393517 0.000000 6 C 2.201423 2.864438 3.273400 2.440379 1.393475 7 H 1.086888 2.154089 3.412068 4.181198 3.474835 8 H 2.132049 1.091525 2.129668 3.390313 3.214288 9 H 3.388652 3.207382 3.420181 2.128403 1.091813 10 H 2.479781 3.304581 3.496492 2.742274 2.142442 11 H 2.635782 3.486312 4.172371 3.414768 2.150477 12 H 1.086702 2.141446 2.729867 3.543890 3.304949 13 H 3.414381 2.156539 1.086766 2.637853 3.498408 14 H 2.719396 2.137921 1.087019 2.472345 3.289588 15 H 3.568150 3.325743 2.470476 1.086866 2.146043 16 H 4.173145 3.462659 2.648315 1.087123 2.146527 6 7 8 9 10 6 C 0.000000 7 H 2.648521 0.000000 8 H 3.421927 2.461342 0.000000 9 H 2.125525 3.777462 3.210040 0.000000 10 H 1.086887 3.060025 4.094450 3.081549 0.000000 11 H 1.086875 2.634610 3.832460 2.447475 1.829102 12 H 2.456035 1.827426 3.084635 4.068948 2.230381 13 H 4.180355 4.302385 2.465123 3.846798 4.490112 14 H 3.478415 3.788140 3.082398 4.079898 3.355198 15 H 2.755227 4.553822 4.088530 3.083863 2.612195 16 H 3.411715 5.023810 3.763696 2.443153 3.809152 11 12 13 14 15 11 H 0.000000 12 H 3.011909 0.000000 13 H 5.054027 3.795345 0.000000 14 H 4.469059 2.565467 1.828015 0.000000 15 H 3.818811 3.482133 3.012503 2.238956 0.000000 16 H 4.289820 4.527173 2.637595 3.066269 1.827040 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 1.121939 1.204680 -0.159670 2 6 0 1.418705 -0.027250 0.419854 3 6 0 1.081022 -1.227954 -0.200083 4 6 0 -1.119844 -1.208082 -0.157741 5 6 0 -1.421361 0.026947 0.412944 6 6 0 -1.078984 1.231622 -0.198044 7 1 0 1.348175 2.125157 0.372181 8 1 0 1.604253 -0.050009 1.495251 9 1 0 -1.604214 0.050271 1.489083 10 1 0 -1.086974 1.292383 -1.283202 11 1 0 -1.285285 2.170594 0.308976 12 1 0 1.143035 1.294300 -1.242464 13 1 0 1.293384 -2.176033 0.286857 14 1 0 1.079029 -1.269994 -1.286287 15 1 0 -1.158888 -1.318435 -1.238285 16 1 0 -1.341382 -2.118010 0.394335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451432 3.5876830 2.2935099 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 225.4243875815 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000050 0.000302 -0.003436 Ang= 0.40 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) = -234.542942028 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.000761015 -0.000040357 -0.000360139 2 6 -0.002860994 0.000508145 0.000803738 3 6 0.000957074 -0.000206472 -0.000166699 4 6 0.001028980 0.000584078 0.000159781 5 6 0.000229584 -0.001278684 -0.001331523 6 6 0.001472724 0.000310488 0.000555023 7 1 -0.000046641 0.000257694 0.000300802 8 1 -0.000008059 -0.000298584 -0.000559414 9 1 -0.000733790 0.000330705 0.000110976 10 1 -0.000285668 0.000024620 0.000247951 11 1 0.000162467 -0.000208698 -0.000550659 12 1 -0.000257680 0.000119462 0.000299798 13 1 0.000048729 -0.000149930 0.000525905 14 1 -0.000024984 0.000263132 0.000084969 15 1 -0.000446782 -0.000271420 0.000452067 16 1 0.000004024 0.000055821 -0.000572576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860994 RMS 0.000666799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001021694 RMS 0.000329441 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08872 0.00141 0.00806 0.00992 0.01367 Eigenvalues --- 0.01534 0.02111 0.02142 0.02898 0.03131 Eigenvalues --- 0.04240 0.04370 0.04932 0.04953 0.05090 Eigenvalues --- 0.05534 0.05766 0.06057 0.06409 0.06598 Eigenvalues --- 0.06864 0.08131 0.08498 0.10726 0.12404 Eigenvalues --- 0.14029 0.17858 0.25260 0.32097 0.35243 Eigenvalues --- 0.37239 0.37476 0.37547 0.37791 0.37885 Eigenvalues --- 0.37931 0.38048 0.38166 0.38894 0.39897 Eigenvalues --- 0.41528 0.475531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.62608 -0.56158 -0.15992 0.14852 -0.14790 R1 D35 D36 D20 A10 1 0.13607 -0.12886 -0.12769 0.12444 -0.11854 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.13607 -0.00032 -0.08872 2 R2 -0.58021 -0.56158 -0.00044 0.00141 3 R3 0.00417 -0.00245 -0.00024 0.00806 4 R4 0.00347 -0.00121 0.00005 0.00992 5 R5 -0.06402 -0.14790 -0.00006 0.01367 6 R6 0.00000 0.00692 0.00006 0.01534 7 R7 0.58009 0.62608 -0.00003 0.02111 8 R8 -0.00417 -0.00032 0.00018 0.02142 9 R9 -0.00346 0.00120 -0.00021 0.02898 10 R10 -0.06491 -0.15992 -0.00002 0.03131 11 R11 -0.00346 0.00062 -0.00003 0.04240 12 R12 -0.00417 0.00014 -0.00001 0.04370 13 R13 0.06442 0.14852 -0.00016 0.04932 14 R14 0.00001 0.00201 -0.00012 0.04953 15 R15 0.00347 -0.00184 -0.00016 0.05090 16 R16 0.00418 -0.00278 -0.00011 0.05534 17 A1 0.10690 0.10080 -0.00020 0.05766 18 A2 -0.04614 -0.03033 -0.00007 0.06057 19 A3 -0.01938 -0.03344 -0.00001 0.06409 20 A4 0.04558 -0.01422 -0.00011 0.06598 21 A5 0.00952 0.03854 -0.00003 0.06864 22 A6 -0.01761 -0.00017 -0.00018 0.08131 23 A7 -0.00225 0.00378 0.00005 0.08498 24 A8 -0.00886 0.00474 -0.00005 0.10726 25 A9 0.01104 -0.00458 0.00008 0.12404 26 A10 -0.10724 -0.11854 0.00023 0.14029 27 A11 0.04638 0.04497 -0.00051 0.17858 28 A12 0.01886 0.03741 0.00229 0.25260 29 A13 -0.04591 -0.00524 0.00046 0.32097 30 A14 -0.00908 -0.02776 0.00004 0.35243 31 A15 0.01784 -0.00532 0.00001 0.37239 32 A16 -0.10748 -0.09397 -0.00006 0.37476 33 A17 -0.00850 -0.03096 0.00003 0.37547 34 A18 -0.04686 -0.02843 0.00002 0.37791 35 A19 0.02070 0.04000 -0.00003 0.37885 36 A20 0.04667 0.03884 0.00010 0.37931 37 A21 0.01841 0.00140 -0.00008 0.38048 38 A22 0.00223 -0.00623 -0.00001 0.38166 39 A23 0.00853 0.00079 -0.00126 0.38894 40 A24 -0.01072 0.00471 -0.00058 0.39897 41 A25 0.10798 0.09679 -0.00029 0.41528 42 A26 0.00792 0.05035 -0.00106 0.47553 43 A27 0.04702 0.00073 0.000001000.00000 44 A28 -0.01942 -0.04487 0.000001000.00000 45 A29 -0.04656 -0.03580 0.000001000.00000 46 A30 -0.01817 0.00524 0.000001000.00000 47 D1 0.05445 0.05940 0.000001000.00000 48 D2 0.05245 0.04790 0.000001000.00000 49 D3 0.16632 0.09951 0.000001000.00000 50 D4 0.16432 0.08800 0.000001000.00000 51 D5 -0.01366 -0.03508 0.000001000.00000 52 D6 -0.01565 -0.04658 0.000001000.00000 53 D7 0.00245 0.01583 0.000001000.00000 54 D8 0.00253 0.03213 0.000001000.00000 55 D9 0.01366 0.01514 0.000001000.00000 56 D10 -0.01171 0.01294 0.000001000.00000 57 D11 -0.01163 0.02924 0.000001000.00000 58 D12 -0.00050 0.01225 0.000001000.00000 59 D13 -0.00038 0.00554 0.000001000.00000 60 D14 -0.00030 0.02184 0.000001000.00000 61 D15 0.01083 0.00485 0.000001000.00000 62 D16 0.05358 0.04070 0.000001000.00000 63 D17 0.16621 0.11114 0.000001000.00000 64 D18 -0.01399 -0.04970 0.000001000.00000 65 D19 0.05168 0.05400 0.000001000.00000 66 D20 0.16432 0.12444 0.000001000.00000 67 D21 -0.01588 -0.03640 0.000001000.00000 68 D22 -0.00133 0.00020 0.000001000.00000 69 D23 0.00070 0.01803 0.000001000.00000 70 D24 0.01215 0.00873 0.000001000.00000 71 D25 -0.01304 -0.00044 0.000001000.00000 72 D26 -0.01102 0.01738 0.000001000.00000 73 D27 0.00043 0.00808 0.000001000.00000 74 D28 -0.00200 -0.01282 0.000001000.00000 75 D29 0.00002 0.00501 0.000001000.00000 76 D30 0.01147 -0.00429 0.000001000.00000 77 D31 -0.05450 -0.04622 0.000001000.00000 78 D32 -0.05242 -0.04505 0.000001000.00000 79 D33 0.01383 0.03440 0.000001000.00000 80 D34 0.01592 0.03557 0.000001000.00000 81 D35 -0.16581 -0.12886 0.000001000.00000 82 D36 -0.16373 -0.12769 0.000001000.00000 83 D37 -0.05315 -0.06000 0.000001000.00000 84 D38 0.01455 0.04313 0.000001000.00000 85 D39 -0.16553 -0.11202 0.000001000.00000 86 D40 -0.05136 -0.06195 0.000001000.00000 87 D41 0.01633 0.04118 0.000001000.00000 88 D42 -0.16375 -0.11397 0.000001000.00000 RFO step: Lambda0=1.159940294D-06 Lambda=-1.69159032D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03573542 RMS(Int)= 0.00052135 Iteration 2 RMS(Cart)= 0.00068909 RMS(Int)= 0.00016548 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00027 0.00000 0.00337 0.00336 2.63651 R2 4.16009 0.00102 0.00000 -0.02499 -0.02501 4.13507 R3 2.05392 0.00000 0.00000 0.00010 0.00010 2.05402 R4 2.05357 -0.00003 0.00000 0.00081 0.00081 2.05438 R5 2.63211 -0.00030 0.00000 -0.00215 -0.00212 2.62999 R6 2.06268 -0.00050 0.00000 -0.00021 -0.00021 2.06247 R7 4.15997 0.00071 0.00000 -0.00394 -0.00392 4.15606 R8 2.05369 0.00001 0.00000 -0.00001 -0.00001 2.05368 R9 2.05417 -0.00006 0.00000 -0.00065 -0.00065 2.05351 R10 2.63336 0.00028 0.00000 0.00086 0.00084 2.63420 R11 2.05388 -0.00003 0.00000 0.00029 0.00029 2.05417 R12 2.05436 0.00003 0.00000 0.00004 0.00004 2.05441 R13 2.63329 -0.00056 0.00000 0.00181 0.00181 2.63509 R14 2.06323 -0.00052 0.00000 0.00025 0.00025 2.06347 R15 2.05392 0.00003 0.00000 0.00007 0.00007 2.05398 R16 2.05390 0.00003 0.00000 0.00075 0.00075 2.05465 A1 1.80390 0.00018 0.00000 0.00509 0.00456 1.80846 A2 2.09544 -0.00032 0.00000 -0.00457 -0.00459 2.09085 A3 2.07509 -0.00002 0.00000 -0.01415 -0.01441 2.06068 A4 1.77856 0.00032 0.00000 0.00195 0.00224 1.78080 A5 1.57183 0.00000 0.00000 0.02919 0.02944 1.60127 A6 1.99730 0.00010 0.00000 0.00100 0.00067 1.99797 A7 2.12398 0.00046 0.00000 -0.00448 -0.00475 2.11923 A8 2.05375 -0.00047 0.00000 -0.00405 -0.00401 2.04974 A9 2.05076 -0.00015 0.00000 0.00327 0.00331 2.05407 A10 1.79881 0.00033 0.00000 0.00665 0.00623 1.80503 A11 2.10045 -0.00026 0.00000 0.00235 0.00238 2.10284 A12 2.06978 -0.00002 0.00000 0.00416 0.00422 2.07400 A13 1.76667 0.00032 0.00000 -0.00115 -0.00091 1.76576 A14 1.58853 -0.00030 0.00000 -0.01333 -0.01329 1.57524 A15 1.99802 0.00010 0.00000 -0.00318 -0.00325 1.99478 A16 1.80514 0.00003 0.00000 -0.00125 -0.00174 1.80340 A17 1.58667 -0.00055 0.00000 0.00631 0.00641 1.59308 A18 1.77823 0.00041 0.00000 0.00343 0.00369 1.78192 A19 2.08215 0.00004 0.00000 -0.00693 -0.00692 2.07523 A20 2.08259 -0.00003 0.00000 -0.00031 -0.00021 2.08238 A21 1.99607 0.00004 0.00000 0.00299 0.00292 1.99899 A22 2.13349 0.00056 0.00000 0.00308 0.00273 2.13621 A23 2.04746 -0.00057 0.00000 -0.00448 -0.00435 2.04312 A24 2.04300 -0.00008 0.00000 -0.00156 -0.00144 2.04156 A25 1.80022 0.00014 0.00000 0.00771 0.00711 1.80733 A26 1.59624 -0.00058 0.00000 -0.01478 -0.01463 1.58161 A27 1.76421 0.00055 0.00000 0.00833 0.00865 1.77286 A28 2.07635 0.00003 0.00000 0.01321 0.01328 2.08963 A29 2.08943 -0.00004 0.00000 -0.00860 -0.00854 2.08089 A30 1.99990 -0.00006 0.00000 -0.00536 -0.00536 1.99454 D1 1.11962 -0.00058 0.00000 0.02276 0.02260 1.14221 D2 -1.66389 -0.00001 0.00000 0.03869 0.03861 -1.62528 D3 3.08275 -0.00020 0.00000 0.02663 0.02642 3.10917 D4 0.29924 0.00037 0.00000 0.04256 0.04244 0.34168 D5 -0.58381 -0.00067 0.00000 -0.01038 -0.01023 -0.59404 D6 2.91587 -0.00011 0.00000 0.00556 0.00579 2.92165 D7 0.03451 -0.00018 0.00000 -0.05995 -0.06003 -0.02552 D8 -2.06384 -0.00007 0.00000 -0.07075 -0.07081 -2.13465 D9 2.20507 0.00006 0.00000 -0.06288 -0.06293 2.14214 D10 -2.15034 -0.00004 0.00000 -0.05789 -0.05786 -2.20820 D11 2.03449 0.00007 0.00000 -0.06869 -0.06863 1.96586 D12 0.02021 0.00019 0.00000 -0.06082 -0.06075 -0.04054 D13 2.12529 -0.00017 0.00000 -0.06592 -0.06593 2.05937 D14 0.02694 -0.00007 0.00000 -0.07672 -0.07670 -0.04976 D15 -1.98734 0.00006 0.00000 -0.06885 -0.06882 -2.05616 D16 -1.15909 0.00074 0.00000 0.03203 0.03227 -1.12682 D17 -3.10606 0.00023 0.00000 0.02755 0.02774 -3.07832 D18 0.55944 0.00058 0.00000 0.02147 0.02153 0.58097 D19 1.62500 0.00012 0.00000 0.01469 0.01478 1.63979 D20 -0.32197 -0.00040 0.00000 0.01022 0.01025 -0.31172 D21 -2.93965 -0.00005 0.00000 0.00414 0.00404 -2.93561 D22 0.05002 -0.00011 0.00000 -0.05112 -0.05110 -0.00108 D23 2.15248 -0.00023 0.00000 -0.05672 -0.05674 2.09573 D24 -2.12094 -0.00027 0.00000 -0.05174 -0.05173 -2.17267 D25 2.23319 -0.00013 0.00000 -0.04633 -0.04631 2.18689 D26 -1.94754 -0.00025 0.00000 -0.05193 -0.05195 -1.99949 D27 0.06223 -0.00029 0.00000 -0.04694 -0.04694 0.01529 D28 -2.03912 -0.00006 0.00000 -0.05276 -0.05270 -2.09182 D29 0.06334 -0.00017 0.00000 -0.05836 -0.05835 0.00499 D30 2.07311 -0.00022 0.00000 -0.05337 -0.05333 2.01977 D31 1.10413 -0.00050 0.00000 0.01598 0.01578 1.11991 D32 -1.66356 -0.00020 0.00000 0.02537 0.02531 -1.63825 D33 -0.61994 0.00012 0.00000 0.01148 0.01147 -0.60847 D34 2.89556 0.00042 0.00000 0.02088 0.02099 2.91655 D35 3.06143 0.00002 0.00000 0.01922 0.01905 3.08048 D36 0.29374 0.00032 0.00000 0.02862 0.02857 0.32232 D37 -1.14348 0.00070 0.00000 0.03498 0.03512 -1.10836 D38 0.58713 0.00011 0.00000 0.02633 0.02634 0.61346 D39 -3.08314 -0.00006 0.00000 0.02325 0.02346 -3.05969 D40 1.62511 0.00030 0.00000 0.02501 0.02502 1.65013 D41 -2.92747 -0.00029 0.00000 0.01636 0.01623 -2.91124 D42 -0.31456 -0.00046 0.00000 0.01328 0.01336 -0.30120 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.092617 0.001800 NO RMS Displacement 0.035673 0.001200 NO Predicted change in Energy=-9.132107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885408 -2.252899 1.404266 2 6 0 -0.578053 -0.947401 1.788636 3 6 0 -0.669100 0.113365 0.892311 4 6 0 0.863213 -0.357650 -0.613360 5 6 0 1.404810 -1.557923 -0.156042 6 6 0 0.656421 -2.731561 -0.072829 7 1 0 -0.776121 -3.065836 2.117447 8 1 0 0.060294 -0.818012 2.664394 9 1 0 2.296515 -1.493635 0.470908 10 1 0 -0.106163 -2.938563 -0.819163 11 1 0 1.108044 -3.619382 0.363035 12 1 0 -1.677322 -2.398036 0.673748 13 1 0 -0.370124 1.114624 1.190878 14 1 0 -1.438173 0.086574 0.125065 15 1 0 0.115055 -0.385369 -1.401463 16 1 0 1.475705 0.540486 -0.603762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395181 0.000000 3 C 2.430657 1.391730 0.000000 4 C 3.274211 2.862628 2.199291 0.000000 5 C 2.857035 2.843634 2.862403 1.393959 0.000000 6 C 2.188187 2.858707 3.283612 2.443438 1.394431 7 H 1.086940 2.152932 3.408773 4.180788 3.492708 8 H 2.131003 1.091412 2.130670 3.405918 3.210926 9 H 3.401805 3.209038 3.399251 2.126136 1.091942 10 H 2.453771 3.314818 3.544052 2.764625 2.151496 11 H 2.631594 3.466229 4.167946 3.413530 2.146421 12 H 1.087129 2.134410 2.715035 3.503447 3.300588 13 H 3.413394 2.156965 1.086761 2.635145 3.479525 14 H 2.723056 2.139247 1.086673 2.457435 3.296353 15 H 3.515780 3.312553 2.474880 1.087021 2.142294 16 H 4.172533 3.486445 2.649689 1.087146 2.146811 6 7 8 9 10 6 C 0.000000 7 H 2.638412 0.000000 8 H 3.392554 2.459971 0.000000 9 H 2.125564 3.824133 3.204455 0.000000 10 H 1.086922 3.014750 4.081619 3.086254 0.000000 11 H 1.087275 2.633334 3.773819 2.437807 1.826309 12 H 2.472847 1.828219 3.078710 4.080498 2.233717 13 H 4.176588 4.301117 2.468114 3.798992 4.531916 14 H 3.516869 3.787557 3.084132 4.069959 3.437625 15 H 2.750084 4.512407 4.089177 3.081038 2.628080 16 H 3.414588 5.047896 3.811790 2.442600 3.827856 11 12 13 14 15 11 H 0.000000 12 H 3.057203 0.000000 13 H 5.028033 3.783513 0.000000 14 H 4.502661 2.555686 1.825808 0.000000 15 H 3.815536 3.401462 3.034075 2.228348 0.000000 16 H 4.286534 4.495389 2.637698 3.037748 1.828908 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 1.090654 1.215868 -0.185990 2 6 0 1.420283 0.003812 0.421296 3 6 0 1.104598 -1.214710 -0.172385 4 6 0 -1.094650 -1.222348 -0.183915 5 6 0 -1.423313 -0.004276 0.408879 6 6 0 -1.097479 1.221057 -0.171489 7 1 0 1.322786 2.151925 0.315358 8 1 0 1.597123 0.012542 1.498251 9 1 0 -1.607231 -0.009195 1.485210 10 1 0 -1.116148 1.327085 -1.253066 11 1 0 -1.309918 2.138820 0.371417 12 1 0 1.116707 1.267845 -1.271563 13 1 0 1.315691 -2.149111 0.340823 14 1 0 1.115365 -1.287797 -1.256544 15 1 0 -1.112915 -1.300952 -1.267936 16 1 0 -1.322006 -2.147579 0.339673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462973 3.5971463 2.2964162 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 225.5231486056 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= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000100 0.000615 -0.008360 Ang= -0.96 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) = -234.542955513 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000001564 0.000939124 0.000880373 2 6 -0.001478812 -0.000191764 0.000238381 3 6 0.000575785 0.000901120 -0.000499407 4 6 0.002460833 -0.001805465 -0.000587224 5 6 -0.000135368 0.000933736 -0.001372510 6 6 -0.000432986 -0.000845098 0.001957601 7 1 0.000292262 -0.000178556 -0.000143130 8 1 -0.000165660 0.000224809 -0.000366051 9 1 -0.000613948 0.000022380 -0.000123279 10 1 0.000426921 0.000765545 -0.000421521 11 1 0.000065171 -0.000272916 -0.000761174 12 1 0.000328930 -0.000821858 -0.000241807 13 1 -0.000159221 -0.000154146 0.000966900 14 1 -0.000350595 -0.000030163 0.000219583 15 1 -0.000400536 0.000258938 0.000443197 16 1 -0.000414339 0.000254315 -0.000189932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460833 RMS 0.000757456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332641 RMS 0.000357567 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08849 0.00141 0.00776 0.00907 0.01377 Eigenvalues --- 0.01526 0.02106 0.02292 0.02953 0.03186 Eigenvalues --- 0.04242 0.04372 0.04943 0.04966 0.05082 Eigenvalues --- 0.05530 0.05774 0.06061 0.06405 0.06598 Eigenvalues --- 0.06867 0.08145 0.08506 0.10672 0.12396 Eigenvalues --- 0.14011 0.17866 0.25154 0.32094 0.35244 Eigenvalues --- 0.37239 0.37476 0.37547 0.37791 0.37885 Eigenvalues --- 0.37932 0.38048 0.38167 0.38880 0.39892 Eigenvalues --- 0.41529 0.475611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.62251 -0.56685 -0.15898 0.14896 -0.14744 R1 D35 D36 D42 D20 1 0.13609 -0.13094 -0.12395 -0.11647 0.11620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06393 0.13609 0.00095 -0.08849 2 R2 -0.57937 -0.56685 -0.00006 0.00141 3 R3 0.00414 -0.00240 -0.00012 0.00776 4 R4 0.00343 -0.00106 -0.00007 0.00907 5 R5 -0.06403 -0.14744 -0.00008 0.01377 6 R6 -0.00007 0.00658 0.00015 0.01526 7 R7 0.58129 0.62251 -0.00018 0.02106 8 R8 -0.00421 -0.00026 -0.00134 0.02292 9 R9 -0.00350 0.00122 0.00082 0.02953 10 R10 -0.06463 -0.15898 0.00077 0.03186 11 R11 -0.00350 0.00069 -0.00029 0.04242 12 R12 -0.00421 0.00032 0.00019 0.04372 13 R13 0.06503 0.14896 0.00026 0.04943 14 R14 -0.00007 0.00191 0.00044 0.04966 15 R15 0.00343 -0.00176 -0.00009 0.05082 16 R16 0.00414 -0.00254 -0.00047 0.05530 17 A1 0.10618 0.10228 0.00034 0.05774 18 A2 -0.04829 -0.03045 -0.00022 0.06061 19 A3 -0.02175 -0.04068 0.00005 0.06405 20 A4 0.04650 -0.01382 -0.00014 0.06598 21 A5 0.01108 0.04542 0.00000 0.06867 22 A6 -0.01984 -0.00191 0.00022 0.08145 23 A7 0.00098 0.00282 -0.00053 0.08506 24 A8 -0.01016 0.00396 -0.00002 0.10672 25 A9 0.00945 -0.00445 0.00023 0.12396 26 A10 -0.10782 -0.11548 -0.00017 0.14011 27 A11 0.04539 0.04505 -0.00012 0.17866 28 A12 0.01905 0.03570 0.00180 0.25154 29 A13 -0.04506 -0.00348 -0.00038 0.32094 30 A14 -0.00839 -0.02919 0.00000 0.35244 31 A15 0.01722 -0.00654 0.00000 0.37239 32 A16 -0.10890 -0.09285 -0.00002 0.37476 33 A17 -0.00733 -0.03199 0.00007 0.37547 34 A18 -0.04738 -0.02442 -0.00007 0.37791 35 A19 0.02009 0.04112 -0.00016 0.37885 36 A20 0.04838 0.03691 0.00004 0.37932 37 A21 0.01901 0.00132 -0.00001 0.38048 38 A22 -0.00072 -0.00527 0.00002 0.38167 39 A23 0.00987 -0.00246 -0.00093 0.38880 40 A24 -0.00881 0.00498 -0.00087 0.39892 41 A25 0.10680 0.09994 0.00070 0.41529 42 A26 0.00817 0.04455 -0.00067 0.47561 43 A27 0.04750 0.00820 0.000001000.00000 44 A28 -0.01982 -0.04257 0.000001000.00000 45 A29 -0.04657 -0.03901 0.000001000.00000 46 A30 -0.01776 0.00317 0.000001000.00000 47 D1 0.05588 0.06394 0.000001000.00000 48 D2 0.05316 0.05791 0.000001000.00000 49 D3 0.16675 0.10513 0.000001000.00000 50 D4 0.16403 0.09911 0.000001000.00000 51 D5 -0.01164 -0.03555 0.000001000.00000 52 D6 -0.01436 -0.04158 0.000001000.00000 53 D7 -0.00007 0.00029 0.000001000.00000 54 D8 0.00149 0.01615 0.000001000.00000 55 D9 0.01274 0.00173 0.000001000.00000 56 D10 -0.01263 -0.00361 0.000001000.00000 57 D11 -0.01107 0.01225 0.000001000.00000 58 D12 0.00018 -0.00217 0.000001000.00000 59 D13 -0.00124 -0.01115 0.000001000.00000 60 D14 0.00032 0.00470 0.000001000.00000 61 D15 0.01157 -0.00972 0.000001000.00000 62 D16 0.05227 0.04199 0.000001000.00000 63 D17 0.16537 0.10843 0.000001000.00000 64 D18 -0.01509 -0.04926 0.000001000.00000 65 D19 0.05097 0.04976 0.000001000.00000 66 D20 0.16407 0.11620 0.000001000.00000 67 D21 -0.01639 -0.04149 0.000001000.00000 68 D22 0.00110 0.00246 0.000001000.00000 69 D23 0.00212 0.02091 0.000001000.00000 70 D24 0.01389 0.01125 0.000001000.00000 71 D25 -0.01250 0.00332 0.000001000.00000 72 D26 -0.01149 0.02178 0.000001000.00000 73 D27 0.00028 0.01211 0.000001000.00000 74 D28 -0.00106 -0.01012 0.000001000.00000 75 D29 -0.00004 0.00833 0.000001000.00000 76 D30 0.01173 -0.00134 0.000001000.00000 77 D31 -0.05145 -0.05309 0.000001000.00000 78 D32 -0.05067 -0.04610 0.000001000.00000 79 D33 0.01565 0.02684 0.000001000.00000 80 D34 0.01643 0.03383 0.000001000.00000 81 D35 -0.16363 -0.13094 0.000001000.00000 82 D36 -0.16285 -0.12395 0.000001000.00000 83 D37 -0.05562 -0.04676 0.000001000.00000 84 D38 0.01321 0.05392 0.000001000.00000 85 D39 -0.16684 -0.10795 0.000001000.00000 86 D40 -0.05256 -0.05527 0.000001000.00000 87 D41 0.01627 0.04541 0.000001000.00000 88 D42 -0.16378 -0.11647 0.000001000.00000 RFO step: Lambda0=1.016477723D-05 Lambda=-1.66838594D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00788092 RMS(Int)= 0.00011433 Iteration 2 RMS(Cart)= 0.00008468 RMS(Int)= 0.00007120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63651 -0.00002 0.00000 -0.00382 -0.00383 2.63268 R2 4.13507 0.00020 0.00000 0.00044 0.00044 4.13551 R3 2.05402 0.00007 0.00000 0.00006 0.00006 2.05408 R4 2.05438 0.00003 0.00000 -0.00011 -0.00011 2.05426 R5 2.62999 0.00013 0.00000 0.00509 0.00508 2.63507 R6 2.06247 -0.00036 0.00000 -0.00028 -0.00028 2.06219 R7 4.15606 0.00133 0.00000 -0.00744 -0.00744 4.14862 R8 2.05368 0.00008 0.00000 0.00062 0.00062 2.05430 R9 2.05351 0.00009 0.00000 0.00054 0.00054 2.05406 R10 2.63420 -0.00106 0.00000 -0.00213 -0.00212 2.63208 R11 2.05417 -0.00005 0.00000 -0.00020 -0.00020 2.05397 R12 2.05441 -0.00003 0.00000 -0.00019 -0.00019 2.05422 R13 2.63509 0.00022 0.00000 0.00112 0.00114 2.63623 R14 2.06347 -0.00057 0.00000 -0.00076 -0.00076 2.06271 R15 2.05398 -0.00016 0.00000 0.00000 0.00000 2.05399 R16 2.05465 -0.00006 0.00000 -0.00023 -0.00023 2.05442 A1 1.80846 0.00017 0.00000 -0.00185 -0.00186 1.80660 A2 2.09085 0.00013 0.00000 0.01078 0.01064 2.10149 A3 2.06068 0.00033 0.00000 0.01126 0.01111 2.07179 A4 1.78080 -0.00011 0.00000 -0.01499 -0.01492 1.76588 A5 1.60127 -0.00065 0.00000 -0.01785 -0.01779 1.58348 A6 1.99797 -0.00017 0.00000 -0.00407 -0.00445 1.99352 A7 2.11923 0.00048 0.00000 0.00426 0.00424 2.12347 A8 2.04974 -0.00002 0.00000 0.00049 0.00049 2.05023 A9 2.05407 -0.00055 0.00000 -0.00466 -0.00465 2.04942 A10 1.80503 -0.00009 0.00000 -0.00009 -0.00009 1.80494 A11 2.10284 -0.00047 0.00000 -0.01315 -0.01327 2.08956 A12 2.07400 -0.00011 0.00000 -0.00511 -0.00518 2.06882 A13 1.76576 0.00079 0.00000 0.02197 0.02205 1.78781 A14 1.57524 0.00001 0.00000 0.00684 0.00684 1.58208 A15 1.99478 0.00025 0.00000 0.00478 0.00452 1.99929 A16 1.80340 0.00005 0.00000 0.00326 0.00325 1.80665 A17 1.59308 -0.00061 0.00000 -0.00732 -0.00733 1.58575 A18 1.78192 0.00001 0.00000 -0.00951 -0.00951 1.77241 A19 2.07523 0.00026 0.00000 0.00389 0.00388 2.07911 A20 2.08238 0.00016 0.00000 0.00717 0.00717 2.08955 A21 1.99899 -0.00014 0.00000 -0.00454 -0.00462 1.99437 A22 2.13621 0.00061 0.00000 -0.00008 -0.00011 2.13610 A23 2.04312 -0.00030 0.00000 -0.00027 -0.00026 2.04286 A24 2.04156 -0.00034 0.00000 -0.00093 -0.00093 2.04064 A25 1.80733 0.00013 0.00000 0.00239 0.00240 1.80973 A26 1.58161 0.00015 0.00000 0.01623 0.01629 1.59790 A27 1.77286 0.00042 0.00000 0.00796 0.00797 1.78083 A28 2.08963 -0.00054 0.00000 -0.01322 -0.01334 2.07629 A29 2.08089 0.00005 0.00000 -0.00071 -0.00080 2.08009 A30 1.99454 0.00013 0.00000 0.00049 0.00029 1.99483 D1 1.14221 -0.00052 0.00000 0.00019 0.00018 1.14239 D2 -1.62528 -0.00016 0.00000 0.00098 0.00098 -1.62430 D3 3.10917 -0.00047 0.00000 -0.01457 -0.01465 3.09452 D4 0.34168 -0.00011 0.00000 -0.01378 -0.01385 0.32783 D5 -0.59404 0.00004 0.00000 0.01859 0.01866 -0.57537 D6 2.92165 0.00040 0.00000 0.01938 0.01947 2.94112 D7 -0.02552 -0.00007 0.00000 -0.00594 -0.00594 -0.03146 D8 -2.13465 0.00043 0.00000 0.00279 0.00280 -2.13185 D9 2.14214 0.00022 0.00000 -0.00232 -0.00235 2.13979 D10 -2.20820 -0.00024 0.00000 -0.01048 -0.01042 -2.21862 D11 1.96586 0.00026 0.00000 -0.00176 -0.00169 1.96417 D12 -0.04054 0.00005 0.00000 -0.00687 -0.00683 -0.04737 D13 2.05937 0.00011 0.00000 0.00022 0.00017 2.05954 D14 -0.04976 0.00061 0.00000 0.00894 0.00890 -0.04086 D15 -2.05616 0.00040 0.00000 0.00384 0.00376 -2.05240 D16 -1.12682 0.00056 0.00000 0.00522 0.00523 -1.12159 D17 -3.07832 -0.00014 0.00000 -0.01594 -0.01585 -3.09417 D18 0.58097 0.00049 0.00000 0.01165 0.01162 0.59259 D19 1.63979 0.00031 0.00000 0.00549 0.00548 1.64527 D20 -0.31172 -0.00039 0.00000 -0.01567 -0.01560 -0.32732 D21 -2.93561 0.00024 0.00000 0.01192 0.01187 -2.92374 D22 -0.00108 -0.00005 0.00000 -0.00907 -0.00907 -0.01015 D23 2.09573 0.00005 0.00000 -0.00658 -0.00662 2.08911 D24 -2.17267 -0.00025 0.00000 -0.01428 -0.01427 -2.18694 D25 2.18689 -0.00026 0.00000 -0.01416 -0.01418 2.17270 D26 -1.99949 -0.00016 0.00000 -0.01168 -0.01173 -2.01122 D27 0.01529 -0.00046 0.00000 -0.01937 -0.01938 -0.00408 D28 -2.09182 0.00007 0.00000 -0.00565 -0.00559 -2.09741 D29 0.00499 0.00017 0.00000 -0.00317 -0.00314 0.00185 D30 2.01977 -0.00013 0.00000 -0.01086 -0.01079 2.00899 D31 1.11991 -0.00041 0.00000 -0.00057 -0.00058 1.11933 D32 -1.63825 -0.00021 0.00000 0.00343 0.00342 -1.63483 D33 -0.60847 0.00020 0.00000 0.00491 0.00491 -0.60355 D34 2.91655 0.00040 0.00000 0.00891 0.00892 2.92547 D35 3.08048 -0.00029 0.00000 -0.00664 -0.00665 3.07383 D36 0.32232 -0.00009 0.00000 -0.00264 -0.00264 0.31967 D37 -1.10836 0.00029 0.00000 0.00728 0.00730 -1.10105 D38 0.61346 0.00036 0.00000 0.02382 0.02375 0.63722 D39 -3.05969 -0.00035 0.00000 -0.00394 -0.00391 -3.06360 D40 1.65013 0.00009 0.00000 0.00342 0.00344 1.65357 D41 -2.91124 0.00017 0.00000 0.01996 0.01989 -2.89135 D42 -0.30120 -0.00054 0.00000 -0.00780 -0.00777 -0.30897 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.030838 0.001800 NO RMS Displacement 0.007874 0.001200 NO Predicted change in Energy=-7.900376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890628 -2.247789 1.406808 2 6 0 -0.578985 -0.944227 1.786919 3 6 0 -0.661982 0.119677 0.889350 4 6 0 0.861632 -0.363497 -0.615552 5 6 0 1.403938 -1.561539 -0.156642 6 6 0 0.654314 -2.734457 -0.064753 7 1 0 -0.777002 -3.068180 2.110764 8 1 0 0.058547 -0.814124 2.662979 9 1 0 2.296451 -1.495226 0.468245 10 1 0 -0.093853 -2.941890 -0.825424 11 1 0 1.109089 -3.621551 0.369000 12 1 0 -1.667785 -2.403025 0.662733 13 1 0 -0.368987 1.117120 1.207197 14 1 0 -1.438010 0.097837 0.128573 15 1 0 0.105748 -0.389649 -1.396155 16 1 0 1.467104 0.539300 -0.609970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393155 0.000000 3 C 2.434120 1.394421 0.000000 4 C 3.272753 2.860855 2.195356 0.000000 5 C 2.860132 2.844379 2.861575 1.392838 0.000000 6 C 2.188420 2.855632 3.284665 2.442910 1.395033 7 H 1.086971 2.157606 3.415775 4.175312 3.488209 8 H 2.129389 1.091263 2.130001 3.405404 3.212315 9 H 3.406571 3.211018 3.396699 2.124649 1.091541 10 H 2.469714 3.324206 3.554774 2.757736 2.143832 11 H 2.638776 3.468162 4.171839 3.412549 2.146365 12 H 1.087068 2.139479 2.725256 3.491652 3.288610 13 H 3.410948 2.151587 1.087089 2.651238 3.489776 14 H 2.726806 2.138675 1.086959 2.460672 3.303263 15 H 3.507428 3.302783 2.464215 1.086916 2.143599 16 H 4.170630 3.483161 2.637622 1.087046 2.150121 6 7 8 9 10 6 C 0.000000 7 H 2.625435 0.000000 8 H 3.388678 2.466547 0.000000 9 H 2.125182 3.823371 3.207642 0.000000 10 H 1.086923 3.017257 4.088957 3.078956 0.000000 11 H 1.087151 2.626271 3.774602 2.437404 1.826377 12 H 2.455855 1.825574 3.083150 4.071498 2.232095 13 H 4.183257 4.301121 2.455970 3.804597 4.547836 14 H 3.526624 3.793373 3.081326 4.074240 3.457862 15 H 2.751668 4.500250 4.081540 3.081796 2.622882 16 H 3.416924 5.045029 3.811559 2.447378 3.821216 11 12 13 14 15 11 H 0.000000 12 H 3.046656 0.000000 13 H 5.034112 3.791402 0.000000 14 H 4.514350 2.567573 1.828983 0.000000 15 H 3.816759 3.382029 3.045187 2.223876 0.000000 16 H 4.289433 4.483812 2.647112 3.029855 1.826013 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 1.074672 1.231347 -0.188573 2 6 0 1.419965 0.025999 0.418708 3 6 0 1.119897 -1.202276 -0.169263 4 6 0 -1.075133 -1.236292 -0.185941 5 6 0 -1.423921 -0.025957 0.408561 6 6 0 -1.113499 1.206244 -0.167144 7 1 0 1.279427 2.176190 0.308272 8 1 0 1.598341 0.037667 1.495230 9 1 0 -1.608428 -0.036346 1.484344 10 1 0 -1.154703 1.307244 -1.248579 11 1 0 -1.345329 2.118729 0.376477 12 1 0 1.077168 1.288600 -1.274130 13 1 0 1.364311 -2.123862 0.352948 14 1 0 1.141572 -1.278081 -1.253359 15 1 0 -1.081942 -1.314540 -1.270016 16 1 0 -1.282306 -2.169997 0.330725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441879 3.6003982 2.2960003 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 225.5344425800 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= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000069 -0.000290 -0.007810 Ang= 0.90 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) = -234.542978423 A.U. after 11 cycles NFock= 11 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 0.000832329 -0.001281013 -0.001116416 2 6 -0.001604547 0.001162021 -0.000075279 3 6 -0.000370300 -0.001109333 0.001543511 4 6 0.000716222 0.000329191 -0.000499552 5 6 0.000425762 -0.000164412 -0.000128976 6 6 0.001239596 0.000090248 -0.000480095 7 1 0.000061658 0.000644060 0.000650325 8 1 -0.000252298 -0.000064311 -0.000110016 9 1 -0.000345149 0.000254621 0.000117349 10 1 -0.000752945 0.000300056 0.000504379 11 1 -0.000106047 -0.000298230 -0.000374112 12 1 -0.000350915 0.000211670 0.000423682 13 1 0.000276826 -0.000046528 -0.000325013 14 1 0.000095423 0.000421132 0.000029815 15 1 -0.000148262 -0.000278219 0.000082465 16 1 0.000282649 -0.000170953 -0.000242066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604547 RMS 0.000602006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046992 RMS 0.000284963 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08728 0.00029 0.00746 0.01033 0.01375 Eigenvalues --- 0.01524 0.02085 0.02740 0.03054 0.03775 Eigenvalues --- 0.04273 0.04375 0.04959 0.05082 0.05292 Eigenvalues --- 0.05629 0.05816 0.06100 0.06414 0.06595 Eigenvalues --- 0.06870 0.08157 0.08521 0.10675 0.12414 Eigenvalues --- 0.14013 0.17961 0.25357 0.32128 0.35245 Eigenvalues --- 0.37239 0.37476 0.37547 0.37794 0.37888 Eigenvalues --- 0.37932 0.38049 0.38169 0.38936 0.39890 Eigenvalues --- 0.41613 0.476681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61396 -0.57747 -0.15937 0.14937 -0.14329 D35 R1 D36 D42 A10 1 -0.13612 0.13417 -0.12482 -0.12070 -0.11704 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06407 0.13417 0.00049 -0.08728 2 R2 -0.58013 -0.57747 0.00011 0.00029 3 R3 0.00416 -0.00226 -0.00011 0.00746 4 R4 0.00346 -0.00087 0.00038 0.01033 5 R5 -0.06413 -0.14329 -0.00003 0.01375 6 R6 -0.00002 0.00701 0.00003 0.01524 7 R7 0.58072 0.61396 -0.00005 0.02085 8 R8 -0.00419 0.00019 0.00034 0.02740 9 R9 -0.00348 0.00164 -0.00017 0.03054 10 R10 -0.06462 -0.15937 -0.00080 0.03775 11 R11 -0.00348 0.00056 0.00019 0.04273 12 R12 -0.00418 0.00021 0.00008 0.04375 13 R13 0.06474 0.14937 0.00010 0.04959 14 R14 -0.00002 0.00194 -0.00001 0.05082 15 R15 0.00346 -0.00182 0.00077 0.05292 16 R16 0.00417 -0.00269 0.00054 0.05629 17 A1 0.10692 0.10210 -0.00044 0.05816 18 A2 -0.04643 -0.02169 0.00039 0.06100 19 A3 -0.01940 -0.03311 0.00021 0.06414 20 A4 0.04568 -0.02516 -0.00007 0.06595 21 A5 0.00928 0.03735 -0.00013 0.06870 22 A6 -0.01770 -0.00446 -0.00022 0.08157 23 A7 0.00121 0.00499 0.00015 0.08521 24 A8 -0.01027 0.00411 0.00007 0.10675 25 A9 0.00914 -0.00709 -0.00021 0.12414 26 A10 -0.10722 -0.11704 0.00004 0.14013 27 A11 0.04771 0.03907 -0.00069 0.17961 28 A12 0.02038 0.03432 0.00151 0.25357 29 A13 -0.04635 0.00929 -0.00041 0.32128 30 A14 -0.00951 -0.02618 0.00004 0.35245 31 A15 0.01885 -0.00208 -0.00002 0.37239 32 A16 -0.10811 -0.09074 -0.00001 0.37476 33 A17 -0.00758 -0.03352 -0.00001 0.37547 34 A18 -0.04684 -0.03148 0.00010 0.37794 35 A19 0.01944 0.04225 0.00008 0.37888 36 A20 0.04746 0.04093 0.00002 0.37932 37 A21 0.01808 -0.00271 -0.00009 0.38049 38 A22 -0.00116 -0.00670 0.00010 0.38169 39 A23 0.00995 -0.00244 -0.00070 0.38936 40 A24 -0.00868 0.00488 -0.00011 0.39890 41 A25 0.10751 0.10172 -0.00048 0.41613 42 A26 0.00851 0.05954 -0.00088 0.47668 43 A27 0.04757 0.01189 0.000001000.00000 44 A28 -0.02171 -0.05317 0.000001000.00000 45 A29 -0.04811 -0.04101 0.000001000.00000 46 A30 -0.01942 0.00085 0.000001000.00000 47 D1 0.05414 0.06607 0.000001000.00000 48 D2 0.05206 0.06157 0.000001000.00000 49 D3 0.16669 0.09803 0.000001000.00000 50 D4 0.16460 0.09353 0.000001000.00000 51 D5 -0.01356 -0.02762 0.000001000.00000 52 D6 -0.01564 -0.03212 0.000001000.00000 53 D7 -0.00029 -0.00553 0.000001000.00000 54 D8 0.00113 0.01452 0.000001000.00000 55 D9 0.01283 -0.00270 0.000001000.00000 56 D10 -0.01279 -0.01267 0.000001000.00000 57 D11 -0.01137 0.00738 0.000001000.00000 58 D12 0.00033 -0.00984 0.000001000.00000 59 D13 -0.00155 -0.01379 0.000001000.00000 60 D14 -0.00013 0.00626 0.000001000.00000 61 D15 0.01157 -0.01097 0.000001000.00000 62 D16 0.05355 0.04561 0.000001000.00000 63 D17 0.16521 0.09881 0.000001000.00000 64 D18 -0.01378 -0.04271 0.000001000.00000 65 D19 0.05166 0.05240 0.000001000.00000 66 D20 0.16332 0.10560 0.000001000.00000 67 D21 -0.01566 -0.03592 0.000001000.00000 68 D22 0.00151 -0.00462 0.000001000.00000 69 D23 0.00251 0.01542 0.000001000.00000 70 D24 0.01408 0.00132 0.000001000.00000 71 D25 -0.01272 -0.00796 0.000001000.00000 72 D26 -0.01171 0.01208 0.000001000.00000 73 D27 -0.00014 -0.00202 0.000001000.00000 74 D28 -0.00108 -0.01554 0.000001000.00000 75 D29 -0.00008 0.00450 0.000001000.00000 76 D30 0.01149 -0.00960 0.000001000.00000 77 D31 -0.05264 -0.05211 0.000001000.00000 78 D32 -0.05117 -0.04080 0.000001000.00000 79 D33 0.01492 0.02842 0.000001000.00000 80 D34 0.01639 0.03972 0.000001000.00000 81 D35 -0.16506 -0.13612 0.000001000.00000 82 D36 -0.16359 -0.12482 0.000001000.00000 83 D37 -0.05406 -0.04165 0.000001000.00000 84 D38 0.01346 0.07254 0.000001000.00000 85 D39 -0.16540 -0.10790 0.000001000.00000 86 D40 -0.05167 -0.05445 0.000001000.00000 87 D41 0.01586 0.05973 0.000001000.00000 88 D42 -0.16300 -0.12070 0.000001000.00000 RFO step: Lambda0=2.774466522D-06 Lambda=-1.11230941D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03733212 RMS(Int)= 0.00055324 Iteration 2 RMS(Cart)= 0.00072069 RMS(Int)= 0.00017751 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00018 0.00000 0.00128 0.00127 2.63395 R2 4.13551 0.00055 0.00000 0.01098 0.01095 4.14646 R3 2.05408 -0.00006 0.00000 0.00018 0.00018 2.05426 R4 2.05426 -0.00007 0.00000 -0.00029 -0.00029 2.05397 R5 2.63507 -0.00093 0.00000 -0.00215 -0.00214 2.63294 R6 2.06219 -0.00024 0.00000 0.00039 0.00039 2.06258 R7 4.14862 0.00105 0.00000 0.00829 0.00832 4.15694 R8 2.05430 -0.00006 0.00000 -0.00048 -0.00048 2.05383 R9 2.05406 -0.00010 0.00000 0.00012 0.00012 2.05417 R10 2.63208 -0.00016 0.00000 0.00129 0.00130 2.63338 R11 2.05397 0.00005 0.00000 -0.00021 -0.00021 2.05376 R12 2.05422 0.00001 0.00000 0.00009 0.00009 2.05431 R13 2.63623 0.00006 0.00000 -0.00293 -0.00294 2.63329 R14 2.06271 -0.00020 0.00000 -0.00003 -0.00003 2.06268 R15 2.05399 0.00011 0.00000 -0.00012 -0.00012 2.05387 R16 2.05442 0.00005 0.00000 -0.00054 -0.00054 2.05388 A1 1.80660 0.00014 0.00000 0.00149 0.00085 1.80745 A2 2.10149 -0.00045 0.00000 -0.00703 -0.00695 2.09454 A3 2.07179 -0.00018 0.00000 0.00299 0.00304 2.07482 A4 1.76588 0.00050 0.00000 0.01112 0.01147 1.77735 A5 1.58348 0.00016 0.00000 -0.00568 -0.00553 1.57794 A6 1.99352 0.00025 0.00000 0.00069 0.00065 1.99417 A7 2.12347 0.00015 0.00000 0.00132 0.00102 2.12449 A8 2.05023 -0.00020 0.00000 0.00161 0.00171 2.05194 A9 2.04942 -0.00004 0.00000 0.00040 0.00050 2.04991 A10 1.80494 0.00029 0.00000 -0.00476 -0.00530 1.79964 A11 2.08956 0.00009 0.00000 0.00886 0.00882 2.09838 A12 2.06882 0.00012 0.00000 0.00064 0.00064 2.06946 A13 1.78781 -0.00024 0.00000 -0.01869 -0.01836 1.76945 A14 1.58208 -0.00024 0.00000 0.00330 0.00343 1.58550 A15 1.99929 -0.00013 0.00000 0.00097 0.00087 2.00016 A16 1.80665 -0.00005 0.00000 -0.00142 -0.00198 1.80467 A17 1.58575 -0.00019 0.00000 -0.00113 -0.00100 1.58475 A18 1.77241 0.00044 0.00000 0.00604 0.00632 1.77874 A19 2.07911 -0.00005 0.00000 0.00265 0.00268 2.08178 A20 2.08955 -0.00018 0.00000 -0.00551 -0.00541 2.08414 A21 1.99437 0.00013 0.00000 0.00142 0.00138 1.99575 A22 2.13610 0.00004 0.00000 -0.00156 -0.00193 2.13418 A23 2.04286 -0.00017 0.00000 0.00270 0.00283 2.04569 A24 2.04064 0.00010 0.00000 0.00149 0.00163 2.04227 A25 1.80973 0.00018 0.00000 -0.00798 -0.00862 1.80111 A26 1.59790 -0.00076 0.00000 0.00310 0.00325 1.60115 A27 1.78083 0.00018 0.00000 -0.01753 -0.01717 1.76366 A28 2.07629 0.00026 0.00000 -0.00133 -0.00135 2.07494 A29 2.08009 -0.00004 0.00000 0.00908 0.00904 2.08912 A30 1.99483 -0.00002 0.00000 0.00425 0.00415 1.99898 D1 1.14239 -0.00041 0.00000 -0.02513 -0.02533 1.11706 D2 -1.62430 -0.00012 0.00000 -0.03519 -0.03524 -1.65954 D3 3.09452 0.00009 0.00000 -0.01349 -0.01372 3.08081 D4 0.32783 0.00038 0.00000 -0.02355 -0.02363 0.30420 D5 -0.57537 -0.00062 0.00000 -0.02024 -0.02025 -0.59562 D6 2.94112 -0.00033 0.00000 -0.03030 -0.03016 2.91096 D7 -0.03146 0.00010 0.00000 0.06327 0.06321 0.03175 D8 -2.13185 0.00003 0.00000 0.06513 0.06514 -2.06671 D9 2.13979 0.00022 0.00000 0.06226 0.06230 2.20209 D10 -2.21862 0.00033 0.00000 0.06561 0.06553 -2.15309 D11 1.96417 0.00025 0.00000 0.06746 0.06747 2.03164 D12 -0.04737 0.00044 0.00000 0.06460 0.06463 0.01725 D13 2.05954 -0.00002 0.00000 0.06499 0.06492 2.12446 D14 -0.04086 -0.00010 0.00000 0.06685 0.06686 0.02600 D15 -2.05240 0.00009 0.00000 0.06398 0.06401 -1.98839 D16 -1.12159 0.00040 0.00000 -0.03013 -0.02995 -1.15154 D17 -3.09417 0.00044 0.00000 -0.00767 -0.00743 -3.10160 D18 0.59259 0.00031 0.00000 -0.02881 -0.02880 0.56380 D19 1.64527 0.00008 0.00000 -0.01983 -0.01980 1.62547 D20 -0.32732 0.00013 0.00000 0.00263 0.00272 -0.32460 D21 -2.92374 0.00000 0.00000 -0.01850 -0.01864 -2.94238 D22 -0.01015 -0.00004 0.00000 0.05538 0.05535 0.04520 D23 2.08911 -0.00016 0.00000 0.05759 0.05754 2.14665 D24 -2.18694 -0.00002 0.00000 0.05946 0.05943 -2.12750 D25 2.17270 0.00008 0.00000 0.05486 0.05490 2.22760 D26 -2.01122 -0.00003 0.00000 0.05707 0.05709 -1.95413 D27 -0.00408 0.00011 0.00000 0.05894 0.05898 0.05490 D28 -2.09741 -0.00014 0.00000 0.05450 0.05452 -2.04289 D29 0.00185 -0.00026 0.00000 0.05670 0.05671 0.05856 D30 2.00899 -0.00012 0.00000 0.05858 0.05860 2.06759 D31 1.11933 -0.00031 0.00000 -0.01390 -0.01409 1.10524 D32 -1.63483 -0.00024 0.00000 -0.02193 -0.02198 -1.65681 D33 -0.60355 -0.00004 0.00000 -0.01257 -0.01258 -0.61614 D34 2.92547 0.00004 0.00000 -0.02059 -0.02047 2.90501 D35 3.07383 0.00012 0.00000 -0.01006 -0.01024 3.06359 D36 0.31967 0.00020 0.00000 -0.01808 -0.01813 0.30155 D37 -1.10105 0.00027 0.00000 -0.04079 -0.04061 -1.14166 D38 0.63722 -0.00044 0.00000 -0.04235 -0.04236 0.59486 D39 -3.06360 -0.00007 0.00000 -0.01778 -0.01752 -3.08112 D40 1.65357 0.00013 0.00000 -0.03252 -0.03249 1.62108 D41 -2.89135 -0.00057 0.00000 -0.03408 -0.03424 -2.92559 D42 -0.30897 -0.00020 0.00000 -0.00952 -0.00940 -0.31838 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.096656 0.001800 NO RMS Displacement 0.037377 0.001200 NO Predicted change in Energy=-6.099425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872476 -2.253768 1.430455 2 6 0 -0.576336 -0.938844 1.785464 3 6 0 -0.682647 0.108207 0.872425 4 6 0 0.882903 -0.354495 -0.601990 5 6 0 1.402975 -1.566242 -0.151313 6 6 0 0.636439 -2.728340 -0.090247 7 1 0 -0.725854 -3.056876 2.148253 8 1 0 0.059497 -0.782367 2.658696 9 1 0 2.289922 -1.523456 0.483443 10 1 0 -0.128072 -2.893270 -0.844954 11 1 0 1.068049 -3.637097 0.321035 12 1 0 -1.666400 -2.437191 0.711133 13 1 0 -0.410026 1.118877 1.164726 14 1 0 -1.447519 0.050665 0.102183 15 1 0 0.148857 -0.356400 -1.403437 16 1 0 1.500278 0.539377 -0.561801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393828 0.000000 3 C 2.434412 1.393290 0.000000 4 C 3.289290 2.858457 2.199759 0.000000 5 C 2.855233 2.839437 2.863850 1.393526 0.000000 6 C 2.194214 2.862063 3.273029 2.440853 1.393477 7 H 1.087067 2.154074 3.412822 4.177894 3.470144 8 H 2.131237 1.091469 2.129475 3.390155 3.211782 9 H 3.380969 3.201947 3.413180 2.127049 1.091522 10 H 2.478021 3.307540 3.502258 2.743443 2.141552 11 H 2.628697 3.482689 4.170883 3.414927 2.150285 12 H 1.086914 2.141838 2.733649 3.544131 3.305060 13 H 3.414559 2.155734 1.086838 2.638898 3.496970 14 H 2.721285 2.138111 1.087020 2.467971 3.286938 15 H 3.560066 3.321782 2.467145 1.086805 2.145774 16 H 4.171416 3.465129 2.647277 1.087095 2.147464 6 7 8 9 10 6 C 0.000000 7 H 2.640957 0.000000 8 H 3.417069 2.459822 0.000000 9 H 2.124823 3.770660 3.202458 0.000000 10 H 1.086859 3.056697 4.094711 3.080215 0.000000 11 H 1.086867 2.625541 3.825091 2.446799 1.828528 12 H 2.455614 1.825910 3.083855 4.066846 2.235144 13 H 4.179847 4.301627 2.463154 3.838723 4.496181 14 H 3.478904 3.789988 3.082336 4.073289 3.362255 15 H 2.754688 4.546668 4.085384 3.083261 2.612337 16 H 3.412705 5.023256 3.767554 2.443635 3.809825 11 12 13 14 15 11 H 0.000000 12 H 3.011505 0.000000 13 H 5.051318 3.798664 0.000000 14 H 4.469403 2.570633 1.829335 0.000000 15 H 3.818598 3.477967 3.014010 2.231817 0.000000 16 H 4.290590 4.528595 2.639315 3.060919 1.826775 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 1.112499 1.208637 -0.161438 2 6 0 1.419267 -0.021317 0.418101 3 6 0 1.084926 -1.225341 -0.198176 4 6 0 -1.114444 -1.212136 -0.158990 5 6 0 -1.419844 0.021355 0.412976 6 6 0 -1.081357 1.228214 -0.195871 7 1 0 1.335370 2.130578 0.369664 8 1 0 1.604033 -0.040878 1.493639 9 1 0 -1.597352 0.041946 1.489771 10 1 0 -1.096755 1.291411 -1.280782 11 1 0 -1.289346 2.165383 0.313771 12 1 0 1.138075 1.299691 -1.244229 13 1 0 1.302522 -2.170236 0.292784 14 1 0 1.081296 -1.270004 -1.284272 15 1 0 -1.149518 -1.320072 -1.239853 16 1 0 -1.334606 -2.124293 0.389895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437787 3.5965132 2.2961266 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 225.5055207473 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.000028 -0.000577 0.014203 Ang= 1.63 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) = -234.542963081 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000441791 -0.000565870 -0.000491454 2 6 -0.002429582 0.001060660 0.000398415 3 6 0.000602378 -0.000821136 0.000648058 4 6 0.001206538 0.000041032 -0.000061085 5 6 0.000491640 -0.000284550 -0.001311622 6 6 0.000830972 0.000078655 0.000692521 7 1 -0.000030450 0.000385321 0.000354373 8 1 -0.000040788 -0.000184678 -0.000461223 9 1 -0.000419993 0.000269831 0.000082969 10 1 -0.000419885 -0.000015818 0.000256564 11 1 0.000240435 -0.000208120 -0.000582425 12 1 -0.000083975 0.000215977 0.000132408 13 1 -0.000029917 -0.000126646 0.000315448 14 1 -0.000062921 0.000430630 0.000173757 15 1 -0.000339493 -0.000291953 0.000282093 16 1 0.000043249 0.000016665 -0.000428796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429582 RMS 0.000584820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129634 RMS 0.000315982 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08672 0.00233 0.00702 0.00945 0.01356 Eigenvalues --- 0.01534 0.02078 0.02717 0.03051 0.03795 Eigenvalues --- 0.04257 0.04380 0.04944 0.05084 0.05248 Eigenvalues --- 0.05575 0.05847 0.06106 0.06412 0.06588 Eigenvalues --- 0.06900 0.08147 0.08531 0.10716 0.12413 Eigenvalues --- 0.14030 0.17957 0.25077 0.32152 0.35248 Eigenvalues --- 0.37240 0.37475 0.37547 0.37794 0.37886 Eigenvalues --- 0.37932 0.38049 0.38171 0.38868 0.39898 Eigenvalues --- 0.41640 0.476041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.62149 -0.56738 -0.15967 0.14816 -0.14399 R1 D35 D36 D42 D20 1 0.13385 -0.13076 -0.12855 -0.11883 0.11799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.13385 0.00040 -0.08672 2 R2 -0.57993 -0.56738 -0.00045 0.00233 3 R3 0.00416 -0.00210 -0.00035 0.00702 4 R4 0.00345 -0.00071 -0.00013 0.00945 5 R5 -0.06400 -0.14399 -0.00001 0.01356 6 R6 -0.00003 0.00574 0.00007 0.01534 7 R7 0.58053 0.62149 -0.00013 0.02078 8 R8 -0.00419 0.00024 -0.00008 0.02717 9 R9 -0.00348 0.00128 0.00002 0.03051 10 R10 -0.06482 -0.15967 0.00001 0.03795 11 R11 -0.00348 0.00001 -0.00011 0.04257 12 R12 -0.00418 0.00006 -0.00005 0.04380 13 R13 0.06434 0.14816 0.00010 0.04944 14 R14 -0.00002 0.00187 -0.00010 0.05084 15 R15 0.00345 -0.00189 0.00029 0.05248 16 R16 0.00416 -0.00278 0.00000 0.05575 17 A1 0.10670 0.10301 -0.00024 0.05847 18 A2 -0.04660 -0.02656 0.00015 0.06106 19 A3 -0.02011 -0.02962 0.00013 0.06412 20 A4 0.04578 -0.02387 -0.00009 0.06588 21 A5 0.00966 0.03687 -0.00014 0.06900 22 A6 -0.01799 -0.00456 -0.00019 0.08147 23 A7 -0.00194 0.00587 0.00001 0.08531 24 A8 -0.00883 0.00238 0.00006 0.10716 25 A9 0.01081 -0.00495 -0.00012 0.12413 26 A10 -0.10761 -0.11667 0.00008 0.14030 27 A11 0.04663 0.03787 -0.00081 0.17957 28 A12 0.01871 0.03519 0.00214 0.25077 29 A13 -0.04608 0.00777 -0.00039 0.32152 30 A14 -0.00873 -0.03259 -0.00003 0.35248 31 A15 0.01787 -0.00086 -0.00002 0.37240 32 A16 -0.10777 -0.09275 -0.00006 0.37475 33 A17 -0.00820 -0.03443 0.00001 0.37547 34 A18 -0.04672 -0.03438 0.00010 0.37794 35 A19 0.02044 0.03963 0.00002 0.37886 36 A20 0.04670 0.04377 0.00004 0.37932 37 A21 0.01831 0.00046 -0.00009 0.38049 38 A22 0.00199 -0.00501 0.00011 0.38171 39 A23 0.00864 -0.00166 -0.00101 0.38868 40 A24 -0.01049 0.00552 -0.00021 0.39898 41 A25 0.10754 0.09849 -0.00043 0.41640 42 A26 0.00833 0.05754 -0.00114 0.47604 43 A27 0.04719 0.01051 0.000001000.00000 44 A28 -0.02006 -0.04968 0.000001000.00000 45 A29 -0.04658 -0.03905 0.000001000.00000 46 A30 -0.01847 0.00304 0.000001000.00000 47 D1 0.05498 0.05982 0.000001000.00000 48 D2 0.05263 0.05069 0.000001000.00000 49 D3 0.16666 0.09119 0.000001000.00000 50 D4 0.16431 0.08205 0.000001000.00000 51 D5 -0.01313 -0.03532 0.000001000.00000 52 D6 -0.01547 -0.04446 0.000001000.00000 53 D7 0.00221 0.00409 0.000001000.00000 54 D8 0.00221 0.02228 0.000001000.00000 55 D9 0.01329 0.00456 0.000001000.00000 56 D10 -0.01168 0.00031 0.000001000.00000 57 D11 -0.01167 0.01849 0.000001000.00000 58 D12 -0.00059 0.00077 0.000001000.00000 59 D13 -0.00028 -0.00114 0.000001000.00000 60 D14 -0.00028 0.01705 0.000001000.00000 61 D15 0.01080 -0.00067 0.000001000.00000 62 D16 0.05278 0.05144 0.000001000.00000 63 D17 0.16554 0.10741 0.000001000.00000 64 D18 -0.01450 -0.04415 0.000001000.00000 65 D19 0.05122 0.06202 0.000001000.00000 66 D20 0.16398 0.11799 0.000001000.00000 67 D21 -0.01607 -0.03357 0.000001000.00000 68 D22 -0.00125 -0.01240 0.000001000.00000 69 D23 0.00087 0.00454 0.000001000.00000 70 D24 0.01240 -0.00717 0.000001000.00000 71 D25 -0.01336 -0.01498 0.000001000.00000 72 D26 -0.01125 0.00196 0.000001000.00000 73 D27 0.00028 -0.00974 0.000001000.00000 74 D28 -0.00217 -0.02248 0.000001000.00000 75 D29 -0.00006 -0.00553 0.000001000.00000 76 D30 0.01147 -0.01724 0.000001000.00000 77 D31 -0.05373 -0.04373 0.000001000.00000 78 D32 -0.05198 -0.04151 0.000001000.00000 79 D33 0.01439 0.04034 0.000001000.00000 80 D34 0.01614 0.04255 0.000001000.00000 81 D35 -0.16533 -0.13076 0.000001000.00000 82 D36 -0.16358 -0.12855 0.000001000.00000 83 D37 -0.05377 -0.05137 0.000001000.00000 84 D38 0.01389 0.05959 0.000001000.00000 85 D39 -0.16600 -0.11517 0.000001000.00000 86 D40 -0.05162 -0.05504 0.000001000.00000 87 D41 0.01604 0.05592 0.000001000.00000 88 D42 -0.16385 -0.11883 0.000001000.00000 RFO step: Lambda0=1.886827403D-06 Lambda=-1.34693787D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406656 RMS(Int)= 0.00024291 Iteration 2 RMS(Cart)= 0.00030970 RMS(Int)= 0.00007201 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 0.00002 0.00000 0.00005 0.00005 2.63400 R2 4.14646 0.00082 0.00000 -0.00736 -0.00736 4.13911 R3 2.05426 -0.00005 0.00000 -0.00008 -0.00008 2.05418 R4 2.05397 -0.00006 0.00000 0.00012 0.00012 2.05409 R5 2.63294 -0.00090 0.00000 0.00045 0.00044 2.63338 R6 2.06258 -0.00042 0.00000 -0.00032 -0.00032 2.06225 R7 4.15694 0.00113 0.00000 -0.01392 -0.01393 4.14302 R8 2.05383 -0.00004 0.00000 0.00029 0.00029 2.05412 R9 2.05417 -0.00010 0.00000 -0.00025 -0.00025 2.05392 R10 2.63338 -0.00024 0.00000 0.00053 0.00053 2.63392 R11 2.05376 0.00002 0.00000 0.00034 0.00034 2.05410 R12 2.05431 0.00002 0.00000 0.00002 0.00002 2.05433 R13 2.63329 0.00005 0.00000 0.00182 0.00183 2.63512 R14 2.06268 -0.00028 0.00000 0.00033 0.00033 2.06301 R15 2.05387 0.00012 0.00000 0.00031 0.00031 2.05418 R16 2.05388 0.00005 0.00000 0.00050 0.00050 2.05438 A1 1.80745 0.00017 0.00000 0.00026 0.00004 1.80749 A2 2.09454 -0.00036 0.00000 -0.00298 -0.00294 2.09160 A3 2.07482 -0.00004 0.00000 -0.00120 -0.00120 2.07362 A4 1.77735 0.00037 0.00000 -0.00092 -0.00080 1.77655 A5 1.57794 -0.00011 0.00000 0.00677 0.00681 1.58475 A6 1.99417 0.00019 0.00000 0.00138 0.00136 1.99553 A7 2.12449 0.00028 0.00000 0.00230 0.00213 2.12662 A8 2.05194 -0.00031 0.00000 -0.00401 -0.00395 2.04799 A9 2.04991 -0.00011 0.00000 -0.00158 -0.00154 2.04838 A10 1.79964 0.00038 0.00000 0.00662 0.00634 1.80598 A11 2.09838 -0.00017 0.00000 -0.00585 -0.00584 2.09254 A12 2.06946 -0.00002 0.00000 0.00345 0.00345 2.07290 A13 1.76945 0.00022 0.00000 0.00701 0.00715 1.77660 A14 1.58550 -0.00023 0.00000 -0.00117 -0.00111 1.58439 A15 2.00016 -0.00001 0.00000 -0.00388 -0.00392 1.99625 A16 1.80467 0.00004 0.00000 0.00392 0.00366 1.80833 A17 1.58475 -0.00047 0.00000 0.00449 0.00458 1.58934 A18 1.77874 0.00042 0.00000 -0.00132 -0.00121 1.77753 A19 2.08178 0.00003 0.00000 -0.00782 -0.00782 2.07397 A20 2.08414 -0.00009 0.00000 0.00384 0.00387 2.08802 A21 1.99575 0.00007 0.00000 -0.00002 -0.00004 1.99571 A22 2.13418 0.00024 0.00000 -0.00436 -0.00448 2.12970 A23 2.04569 -0.00035 0.00000 0.00121 0.00124 2.04694 A24 2.04227 0.00003 0.00000 0.00122 0.00127 2.04353 A25 1.80111 0.00026 0.00000 0.00728 0.00707 1.80818 A26 1.60115 -0.00068 0.00000 -0.00924 -0.00921 1.59194 A27 1.76366 0.00055 0.00000 0.00990 0.01001 1.77367 A28 2.07494 0.00010 0.00000 0.00186 0.00189 2.07684 A29 2.08912 -0.00014 0.00000 -0.00288 -0.00292 2.08620 A30 1.99898 -0.00005 0.00000 -0.00339 -0.00338 1.99560 D1 1.11706 -0.00052 0.00000 0.00820 0.00810 1.12517 D2 -1.65954 -0.00005 0.00000 0.01874 0.01870 -1.64084 D3 3.08081 -0.00011 0.00000 0.00574 0.00566 3.08647 D4 0.30420 0.00036 0.00000 0.01628 0.01626 0.32046 D5 -0.59562 -0.00048 0.00000 0.00040 0.00039 -0.59523 D6 2.91096 -0.00001 0.00000 0.01094 0.01098 2.92194 D7 0.03175 -0.00013 0.00000 -0.03423 -0.03426 -0.00251 D8 -2.06671 -0.00008 0.00000 -0.03475 -0.03474 -2.10145 D9 2.20209 0.00006 0.00000 -0.03038 -0.03035 2.17174 D10 -2.15309 0.00004 0.00000 -0.03062 -0.03065 -2.18374 D11 2.03164 0.00008 0.00000 -0.03114 -0.03114 2.00051 D12 0.01725 0.00022 0.00000 -0.02677 -0.02674 -0.00949 D13 2.12446 -0.00017 0.00000 -0.03353 -0.03356 2.09090 D14 0.02600 -0.00013 0.00000 -0.03405 -0.03405 -0.00804 D15 -1.98839 0.00002 0.00000 -0.02968 -0.02965 -2.01804 D16 -1.15154 0.00064 0.00000 0.02622 0.02628 -1.12526 D17 -3.10160 0.00017 0.00000 0.01550 0.01560 -3.08601 D18 0.56380 0.00059 0.00000 0.02979 0.02979 0.59359 D19 1.62547 0.00013 0.00000 0.01521 0.01520 1.64067 D20 -0.32460 -0.00033 0.00000 0.00448 0.00452 -0.32008 D21 -2.94238 0.00008 0.00000 0.01878 0.01871 -2.92367 D22 0.04520 -0.00015 0.00000 -0.04123 -0.04126 0.00394 D23 2.14665 -0.00025 0.00000 -0.04748 -0.04749 2.09916 D24 -2.12750 -0.00025 0.00000 -0.04657 -0.04658 -2.17408 D25 2.22760 -0.00009 0.00000 -0.04201 -0.04200 2.18560 D26 -1.95413 -0.00019 0.00000 -0.04825 -0.04824 -2.00237 D27 0.05490 -0.00018 0.00000 -0.04734 -0.04733 0.00757 D28 -2.04289 -0.00013 0.00000 -0.04548 -0.04548 -2.08838 D29 0.05856 -0.00023 0.00000 -0.05172 -0.05172 0.00684 D30 2.06759 -0.00022 0.00000 -0.05081 -0.05081 2.01679 D31 1.10524 -0.00054 0.00000 0.01164 0.01157 1.11681 D32 -1.65681 -0.00028 0.00000 0.01707 0.01705 -1.63976 D33 -0.61614 -0.00001 0.00000 0.00647 0.00649 -0.60965 D34 2.90501 0.00025 0.00000 0.01190 0.01197 2.91697 D35 3.06359 -0.00004 0.00000 0.01464 0.01456 3.07815 D36 0.30155 0.00023 0.00000 0.02006 0.02005 0.32159 D37 -1.14166 0.00067 0.00000 0.02399 0.02408 -1.11758 D38 0.59486 0.00005 0.00000 0.01797 0.01799 0.61285 D39 -3.08112 -0.00014 0.00000 0.00793 0.00802 -3.07310 D40 1.62108 0.00033 0.00000 0.01858 0.01860 1.63969 D41 -2.92559 -0.00029 0.00000 0.01256 0.01252 -2.91307 D42 -0.31838 -0.00048 0.00000 0.00251 0.00254 -0.31583 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.071283 0.001800 NO RMS Displacement 0.024039 0.001200 NO Predicted change in Energy=-6.912998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883186 -2.252960 1.414100 2 6 0 -0.582230 -0.943522 1.785074 3 6 0 -0.668085 0.114636 0.882388 4 6 0 0.867722 -0.359809 -0.608508 5 6 0 1.407075 -1.561519 -0.152775 6 6 0 0.649765 -2.729871 -0.075908 7 1 0 -0.755846 -3.060840 2.130158 8 1 0 0.051678 -0.804240 2.662394 9 1 0 2.297019 -1.503676 0.476876 10 1 0 -0.109483 -2.916286 -0.831163 11 1 0 1.092718 -3.628779 0.345538 12 1 0 -1.668876 -2.422669 0.682383 13 1 0 -0.376329 1.115175 1.191181 14 1 0 -1.439819 0.088386 0.117492 15 1 0 0.121478 -0.386364 -1.398413 16 1 0 1.475990 0.541118 -0.596746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393853 0.000000 3 C 2.436083 1.393525 0.000000 4 C 3.277292 2.858727 2.192389 0.000000 5 C 2.859805 2.845086 2.861354 1.393808 0.000000 6 C 2.190321 2.858690 3.278152 2.438927 1.394444 7 H 1.087025 2.152269 3.412958 4.175145 3.483960 8 H 2.128615 1.091297 2.128570 3.400330 3.214926 9 H 3.399047 3.211734 3.402237 2.128234 1.091699 10 H 2.465729 3.310587 3.526299 2.745921 2.143724 11 H 2.634178 3.476826 4.171545 3.412769 2.149581 12 H 1.086977 2.141168 2.734868 3.515127 3.301597 13 H 3.413346 2.152519 1.086992 2.638583 3.485891 14 H 2.733667 2.140355 1.086890 2.460224 3.301520 15 H 3.521897 3.307600 2.465048 1.086985 2.141346 16 H 4.173258 3.480444 2.639466 1.087105 2.150102 6 7 8 9 10 6 C 0.000000 7 H 2.636666 0.000000 8 H 3.400597 2.455121 0.000000 9 H 2.126634 3.805009 3.210491 0.000000 10 H 1.087023 3.034485 4.085541 3.081831 0.000000 11 H 1.087133 2.631466 3.798632 2.446151 1.826898 12 H 2.458755 1.826729 3.082217 4.076163 2.228494 13 H 4.176454 4.297071 2.455974 3.809908 4.518159 14 H 3.513736 3.799509 3.081861 4.077717 3.420204 15 H 2.742287 4.513683 4.082847 3.081894 2.603003 16 H 3.413692 5.038968 3.802715 2.451108 3.810816 11 12 13 14 15 11 H 0.000000 12 H 3.032254 0.000000 13 H 5.037689 3.800775 0.000000 14 H 4.503672 2.583982 1.827051 0.000000 15 H 3.807614 3.417838 3.034539 2.227331 0.000000 16 H 4.292183 4.506704 2.637671 3.035959 1.826909 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 1.093809 1.219464 -0.178116 2 6 0 1.421562 0.001777 0.415722 3 6 0 1.098889 -1.216614 -0.178684 4 6 0 -1.093495 -1.221099 -0.177055 5 6 0 -1.423520 -0.002149 0.412814 6 6 0 -1.096511 1.217827 -0.178117 7 1 0 1.315199 2.150022 0.338288 8 1 0 1.605044 0.002058 1.491484 9 1 0 -1.605446 -0.000146 1.489246 10 1 0 -1.119560 1.301400 -1.261677 11 1 0 -1.316243 2.143759 0.347454 12 1 0 1.108922 1.294352 -1.262405 13 1 0 1.323307 -2.147041 0.336577 14 1 0 1.113012 -1.289626 -1.263026 15 1 0 -1.114286 -1.301598 -1.260855 16 1 0 -1.314348 -2.148423 0.345525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461393 3.5999304 2.2966837 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 225.5459669946 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= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000070 0.000424 -0.006463 Ang= -0.74 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) = -234.543037948 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.000273035 -0.000103206 0.000124218 2 6 -0.001506647 0.000257463 0.000202753 3 6 0.000193670 -0.000000866 0.000337738 4 6 0.001111489 -0.000162488 -0.000350973 5 6 -0.000179515 -0.000400871 -0.000597826 6 6 0.001020888 -0.000128207 0.000245948 7 1 -0.000036551 0.000141218 0.000169663 8 1 -0.000010713 -0.000045042 -0.000267234 9 1 -0.000458361 0.000204078 -0.000095742 10 1 -0.000189886 0.000252827 0.000201964 11 1 0.000099516 -0.000128911 -0.000394060 12 1 -0.000052568 0.000069955 0.000114152 13 1 -0.000044679 -0.000049822 0.000224426 14 1 -0.000041025 0.000064605 0.000033943 15 1 -0.000230396 0.000057854 0.000215820 16 1 0.000051742 -0.000028587 -0.000164790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506647 RMS 0.000371016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844422 RMS 0.000214662 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08525 0.00236 0.00733 0.00994 0.01353 Eigenvalues --- 0.01532 0.02051 0.02727 0.03061 0.03796 Eigenvalues --- 0.04212 0.04365 0.04942 0.05066 0.05261 Eigenvalues --- 0.05566 0.05807 0.06099 0.06410 0.06575 Eigenvalues --- 0.06914 0.08127 0.08512 0.10683 0.12407 Eigenvalues --- 0.14036 0.17865 0.23662 0.32149 0.35248 Eigenvalues --- 0.37240 0.37475 0.37546 0.37794 0.37884 Eigenvalues --- 0.37933 0.38048 0.38171 0.38599 0.39857 Eigenvalues --- 0.41670 0.474161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61017 -0.57936 -0.15809 0.14957 -0.14295 R1 D35 D42 D36 A10 1 0.13376 -0.13371 -0.12579 -0.12512 -0.11608 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06433 0.13376 0.00013 -0.08525 2 R2 -0.58035 -0.57936 -0.00006 0.00236 3 R3 0.00417 -0.00200 -0.00014 0.00733 4 R4 0.00346 -0.00057 0.00007 0.00994 5 R5 -0.06429 -0.14295 -0.00001 0.01353 6 R6 -0.00001 0.00593 0.00001 0.01532 7 R7 0.58046 0.61017 -0.00007 0.02051 8 R8 -0.00418 0.00043 -0.00004 0.02727 9 R9 -0.00347 0.00133 -0.00002 0.03061 10 R10 -0.06448 -0.15809 0.00006 0.03796 11 R11 -0.00347 0.00006 -0.00012 0.04212 12 R12 -0.00417 0.00022 -0.00004 0.04365 13 R13 0.06445 0.14957 0.00004 0.04942 14 R14 0.00000 0.00290 -0.00012 0.05066 15 R15 0.00346 -0.00148 0.00006 0.05261 16 R16 0.00417 -0.00259 -0.00009 0.05566 17 A1 0.10721 0.10340 0.00005 0.05807 18 A2 -0.04732 -0.02708 -0.00007 0.06099 19 A3 -0.02009 -0.02800 0.00003 0.06410 20 A4 0.04638 -0.02471 -0.00007 0.06575 21 A5 0.00905 0.03688 0.00011 0.06914 22 A6 -0.01838 -0.00602 -0.00002 0.08127 23 A7 0.00003 0.00774 -0.00006 0.08512 24 A8 -0.00964 0.00082 -0.00006 0.10683 25 A9 0.00960 -0.00587 0.00005 0.12407 26 A10 -0.10736 -0.11608 0.00004 0.14036 27 A11 0.04723 0.03615 -0.00030 0.17865 28 A12 0.01991 0.03570 0.00162 0.23662 29 A13 -0.04635 0.01368 0.00010 0.32149 30 A14 -0.00888 -0.03195 0.00010 0.35248 31 A15 0.01832 -0.00131 0.00001 0.37240 32 A16 -0.10762 -0.08865 0.00000 0.37475 33 A17 -0.00868 -0.03424 0.00001 0.37546 34 A18 -0.04673 -0.03396 -0.00002 0.37794 35 A19 0.02050 0.03823 -0.00005 0.37884 36 A20 0.04773 0.04503 0.00005 0.37933 37 A21 0.01873 -0.00086 -0.00006 0.38048 38 A22 -0.00004 -0.00983 -0.00002 0.38171 39 A23 0.00950 -0.00049 -0.00077 0.38599 40 A24 -0.00941 0.00684 -0.00041 0.39857 41 A25 0.10754 0.10287 -0.00004 0.41670 42 A26 0.00842 0.06028 -0.00064 0.47416 43 A27 0.04699 0.01500 0.000001000.00000 44 A28 -0.02064 -0.05379 0.000001000.00000 45 A29 -0.04729 -0.03977 0.000001000.00000 46 A30 -0.01865 0.00005 0.000001000.00000 47 D1 0.05394 0.05884 0.000001000.00000 48 D2 0.05203 0.05210 0.000001000.00000 49 D3 0.16580 0.08876 0.000001000.00000 50 D4 0.16389 0.08202 0.000001000.00000 51 D5 -0.01376 -0.03706 0.000001000.00000 52 D6 -0.01567 -0.04379 0.000001000.00000 53 D7 0.00030 0.00019 0.000001000.00000 54 D8 0.00154 0.02158 0.000001000.00000 55 D9 0.01308 0.00543 0.000001000.00000 56 D10 -0.01288 -0.00258 0.000001000.00000 57 D11 -0.01164 0.01881 0.000001000.00000 58 D12 -0.00011 0.00265 0.000001000.00000 59 D13 -0.00138 -0.00234 0.000001000.00000 60 D14 -0.00014 0.01905 0.000001000.00000 61 D15 0.01140 0.00290 0.000001000.00000 62 D16 0.05356 0.05304 0.000001000.00000 63 D17 0.16565 0.10154 0.000001000.00000 64 D18 -0.01396 -0.04187 0.000001000.00000 65 D19 0.05154 0.06114 0.000001000.00000 66 D20 0.16364 0.10965 0.000001000.00000 67 D21 -0.01597 -0.03376 0.000001000.00000 68 D22 0.00021 -0.01235 0.000001000.00000 69 D23 0.00166 0.00321 0.000001000.00000 70 D24 0.01328 -0.00995 0.000001000.00000 71 D25 -0.01299 -0.01522 0.000001000.00000 72 D26 -0.01154 0.00034 0.000001000.00000 73 D27 0.00008 -0.01282 0.000001000.00000 74 D28 -0.00150 -0.02259 0.000001000.00000 75 D29 -0.00004 -0.00703 0.000001000.00000 76 D30 0.01157 -0.02019 0.000001000.00000 77 D31 -0.05359 -0.05013 0.000001000.00000 78 D32 -0.05178 -0.04154 0.000001000.00000 79 D33 0.01398 0.03066 0.000001000.00000 80 D34 0.01579 0.03925 0.000001000.00000 81 D35 -0.16539 -0.13371 0.000001000.00000 82 D36 -0.16359 -0.12512 0.000001000.00000 83 D37 -0.05373 -0.04352 0.000001000.00000 84 D38 0.01395 0.07205 0.000001000.00000 85 D39 -0.16552 -0.11570 0.000001000.00000 86 D40 -0.05161 -0.05361 0.000001000.00000 87 D41 0.01607 0.06196 0.000001000.00000 88 D42 -0.16339 -0.12579 0.000001000.00000 RFO step: Lambda0=2.000382749D-07 Lambda=-2.12053220D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411885 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 -0.00011 0.00000 -0.00054 -0.00054 2.63346 R2 4.13911 0.00073 0.00000 0.00623 0.00623 4.14534 R3 2.05418 0.00000 0.00000 -0.00003 -0.00003 2.05415 R4 2.05409 -0.00005 0.00000 -0.00011 -0.00011 2.05398 R5 2.63338 -0.00020 0.00000 0.00031 0.00031 2.63369 R6 2.06225 -0.00023 0.00000 0.00007 0.00007 2.06232 R7 4.14302 0.00084 0.00000 0.00286 0.00286 4.14587 R8 2.05412 0.00001 0.00000 0.00009 0.00009 2.05420 R9 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R10 2.63392 -0.00017 0.00000 -0.00010 -0.00010 2.63382 R11 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R12 2.05433 0.00000 0.00000 -0.00008 -0.00008 2.05425 R13 2.63512 -0.00029 0.00000 -0.00077 -0.00077 2.63435 R14 2.06301 -0.00042 0.00000 -0.00048 -0.00048 2.06253 R15 2.05418 -0.00005 0.00000 -0.00010 -0.00010 2.05407 R16 2.05438 -0.00001 0.00000 -0.00007 -0.00007 2.05432 A1 1.80749 0.00008 0.00000 -0.00064 -0.00064 1.80684 A2 2.09160 -0.00012 0.00000 -0.00010 -0.00010 2.09150 A3 2.07362 -0.00005 0.00000 0.00085 0.00084 2.07447 A4 1.77655 0.00021 0.00000 -0.00042 -0.00041 1.77614 A5 1.58475 -0.00007 0.00000 -0.00092 -0.00092 1.58383 A6 1.99553 0.00006 0.00000 0.00031 0.00031 1.99584 A7 2.12662 0.00035 0.00000 0.00281 0.00281 2.12943 A8 2.04799 -0.00021 0.00000 -0.00083 -0.00083 2.04716 A9 2.04838 -0.00023 0.00000 -0.00199 -0.00199 2.04639 A10 1.80598 0.00010 0.00000 0.00049 0.00048 1.80646 A11 2.09254 -0.00016 0.00000 -0.00256 -0.00256 2.08998 A12 2.07290 0.00002 0.00000 0.00144 0.00144 2.07435 A13 1.77660 0.00024 0.00000 0.00271 0.00272 1.77932 A14 1.58439 -0.00016 0.00000 -0.00077 -0.00077 1.58363 A15 1.99625 0.00005 0.00000 -0.00004 -0.00004 1.99621 A16 1.80833 0.00000 0.00000 -0.00009 -0.00010 1.80823 A17 1.58934 -0.00036 0.00000 -0.00078 -0.00078 1.58856 A18 1.77753 0.00026 0.00000 -0.00100 -0.00099 1.77653 A19 2.07397 0.00010 0.00000 -0.00090 -0.00090 2.07306 A20 2.08802 -0.00005 0.00000 0.00153 0.00153 2.08954 A21 1.99571 0.00000 0.00000 0.00026 0.00025 1.99596 A22 2.12970 0.00045 0.00000 0.00008 0.00007 2.12977 A23 2.04694 -0.00039 0.00000 -0.00062 -0.00062 2.04631 A24 2.04353 -0.00008 0.00000 0.00103 0.00103 2.04457 A25 1.80818 0.00007 0.00000 -0.00015 -0.00016 1.80803 A26 1.59194 -0.00036 0.00000 -0.00328 -0.00329 1.58866 A27 1.77367 0.00033 0.00000 0.00328 0.00328 1.77695 A28 2.07684 -0.00006 0.00000 -0.00149 -0.00149 2.07535 A29 2.08620 0.00000 0.00000 0.00120 0.00120 2.08739 A30 1.99560 0.00003 0.00000 0.00022 0.00022 1.99582 D1 1.12517 -0.00037 0.00000 -0.00004 -0.00005 1.12512 D2 -1.64084 -0.00006 0.00000 0.00045 0.00045 -1.64039 D3 3.08647 -0.00010 0.00000 -0.00108 -0.00108 3.08539 D4 0.32046 0.00020 0.00000 -0.00058 -0.00059 0.31988 D5 -0.59523 -0.00031 0.00000 0.00115 0.00115 -0.59408 D6 2.92194 0.00000 0.00000 0.00164 0.00165 2.92359 D7 -0.00251 -0.00007 0.00000 -0.00358 -0.00358 -0.00609 D8 -2.10145 0.00008 0.00000 -0.00104 -0.00105 -2.10250 D9 2.17174 0.00010 0.00000 -0.00089 -0.00088 2.17086 D10 -2.18374 -0.00006 0.00000 -0.00301 -0.00301 -2.18675 D11 2.00051 0.00009 0.00000 -0.00048 -0.00048 2.00003 D12 -0.00949 0.00011 0.00000 -0.00032 -0.00031 -0.00980 D13 2.09090 -0.00013 0.00000 -0.00306 -0.00306 2.08783 D14 -0.00804 0.00002 0.00000 -0.00053 -0.00053 -0.00857 D15 -2.01804 0.00004 0.00000 -0.00037 -0.00037 -2.01841 D16 -1.12526 0.00041 0.00000 0.00511 0.00511 -1.12015 D17 -3.08601 0.00012 0.00000 0.00261 0.00262 -3.08339 D18 0.59359 0.00029 0.00000 0.00496 0.00496 0.59854 D19 1.64067 0.00011 0.00000 0.00485 0.00485 1.64552 D20 -0.32008 -0.00018 0.00000 0.00236 0.00236 -0.31772 D21 -2.92367 -0.00001 0.00000 0.00470 0.00470 -2.91897 D22 0.00394 -0.00001 0.00000 -0.00782 -0.00783 -0.00388 D23 2.09916 -0.00001 0.00000 -0.00900 -0.00900 2.09015 D24 -2.17408 -0.00006 0.00000 -0.00905 -0.00905 -2.18313 D25 2.18560 -0.00003 0.00000 -0.00927 -0.00927 2.17633 D26 -2.00237 -0.00003 0.00000 -0.01045 -0.01045 -2.01282 D27 0.00757 -0.00008 0.00000 -0.01049 -0.01049 -0.00292 D28 -2.08838 0.00000 0.00000 -0.00918 -0.00918 -2.09756 D29 0.00684 0.00000 0.00000 -0.01036 -0.01036 -0.00352 D30 2.01679 -0.00005 0.00000 -0.01040 -0.01040 2.00638 D31 1.11681 -0.00032 0.00000 0.00420 0.00420 1.12101 D32 -1.63976 -0.00022 0.00000 0.00256 0.00256 -1.63719 D33 -0.60965 0.00007 0.00000 0.00548 0.00548 -0.60417 D34 2.91697 0.00017 0.00000 0.00384 0.00384 2.92081 D35 3.07815 -0.00003 0.00000 0.00365 0.00365 3.08180 D36 0.32159 0.00007 0.00000 0.00201 0.00201 0.32360 D37 -1.11758 0.00034 0.00000 0.00145 0.00146 -1.11613 D38 0.61285 -0.00006 0.00000 -0.00304 -0.00304 0.60980 D39 -3.07310 -0.00012 0.00000 -0.00312 -0.00312 -3.07623 D40 1.63969 0.00018 0.00000 0.00275 0.00275 1.64244 D41 -2.91307 -0.00023 0.00000 -0.00175 -0.00175 -2.91482 D42 -0.31583 -0.00029 0.00000 -0.00183 -0.00183 -0.31766 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.016296 0.001800 NO RMS Displacement 0.004119 0.001200 NO Predicted change in Energy=-1.052682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885815 -2.252984 1.413351 2 6 0 -0.584812 -0.943948 1.784639 3 6 0 -0.666374 0.116619 0.884130 4 6 0 0.866569 -0.361592 -0.610730 5 6 0 1.408016 -1.561454 -0.152775 6 6 0 0.653363 -2.730962 -0.074746 7 1 0 -0.759968 -3.060803 2.129717 8 1 0 0.047424 -0.805825 2.663392 9 1 0 2.298031 -1.500239 0.476011 10 1 0 -0.106435 -2.917366 -0.829372 11 1 0 1.097726 -3.629684 0.345516 12 1 0 -1.668845 -2.423109 0.678974 13 1 0 -0.371060 1.114586 1.197983 14 1 0 -1.438324 0.097009 0.119255 15 1 0 0.117312 -0.392185 -1.397625 16 1 0 1.472782 0.540718 -0.603649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393568 0.000000 3 C 2.437877 1.393690 0.000000 4 C 3.277974 2.860671 2.193902 0.000000 5 C 2.862276 2.847148 2.862550 1.393756 0.000000 6 C 2.193619 2.860736 3.281747 2.438575 1.394036 7 H 1.087009 2.151936 3.414125 4.176291 3.486828 8 H 2.127864 1.091332 2.127483 3.404146 3.217605 9 H 3.403249 3.214460 3.401248 2.127582 1.091443 10 H 2.465491 3.310027 3.529120 2.743451 2.142392 11 H 2.640078 3.480688 4.175756 3.412956 2.149919 12 H 1.086917 2.141388 2.738111 3.513049 3.301716 13 H 3.413485 2.151143 1.087038 2.642398 3.485806 14 H 2.739054 2.141397 1.086888 2.460838 3.305473 15 H 3.517161 3.305182 2.465654 1.086980 2.140737 16 H 4.175648 3.484516 2.639950 1.087063 2.150955 6 7 8 9 10 6 C 0.000000 7 H 2.639310 0.000000 8 H 3.401575 2.453898 0.000000 9 H 2.126721 3.810703 3.214355 0.000000 10 H 1.086968 3.033791 4.084321 3.081190 0.000000 11 H 1.087097 2.637807 3.801297 2.447917 1.826954 12 H 2.460796 1.826846 3.082061 4.077866 2.227223 13 H 4.178219 4.295724 2.451638 3.805601 4.520711 14 H 3.522813 3.804458 3.081427 4.079072 3.429327 15 H 2.739933 4.509244 4.082626 3.081206 2.597983 16 H 3.413953 5.042560 3.810299 2.451981 3.808310 11 12 13 14 15 11 H 0.000000 12 H 3.036599 0.000000 13 H 5.039060 3.803801 0.000000 14 H 4.513423 2.591799 1.827066 0.000000 15 H 3.805410 3.409878 3.040731 2.227159 0.000000 16 H 4.293464 4.505464 2.641014 3.032161 1.827020 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 1.090856 1.223341 -0.180276 2 6 0 1.422914 0.007350 0.413975 3 6 0 1.103780 -1.214497 -0.175613 4 6 0 -1.090098 -1.223811 -0.179699 5 6 0 -1.424195 -0.007494 0.413180 6 6 0 -1.102741 1.214727 -0.175192 7 1 0 1.310038 2.154882 0.335261 8 1 0 1.608003 0.009986 1.489494 9 1 0 -1.606293 -0.009515 1.489323 10 1 0 -1.124995 1.298298 -1.258715 11 1 0 -1.327679 2.139341 0.350424 12 1 0 1.102220 1.297752 -1.264584 13 1 0 1.331779 -2.140774 0.345616 14 1 0 1.120083 -1.293981 -1.259468 15 1 0 -1.107065 -1.299618 -1.263900 16 1 0 -1.309191 -2.154067 0.338306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452674 3.5946677 2.2937598 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 225.4797302380 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= 2.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 -0.000024 -0.001730 Ang= 0.20 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) = -234.543054507 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000198749 -0.000051752 0.000149652 2 6 -0.001151676 0.000209035 0.000303220 3 6 0.000104550 -0.000040184 0.000249444 4 6 0.000728594 -0.000070570 -0.000234830 5 6 -0.000071560 -0.000230356 -0.000462988 6 6 0.000830012 -0.000106220 -0.000054715 7 1 -0.000049764 0.000138499 0.000163569 8 1 0.000003985 -0.000114888 -0.000244319 9 1 -0.000270106 0.000114777 -0.000040585 10 1 -0.000188766 0.000137362 0.000181999 11 1 0.000053661 -0.000074581 -0.000217068 12 1 -0.000060041 0.000071773 0.000070561 13 1 -0.000049297 -0.000019474 0.000087522 14 1 -0.000005806 0.000002353 0.000008718 15 1 -0.000163721 0.000096984 0.000145191 16 1 0.000091186 -0.000062758 -0.000105371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151676 RMS 0.000274822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658986 RMS 0.000161267 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08417 0.00263 0.00750 0.01028 0.01363 Eigenvalues --- 0.01530 0.02045 0.02758 0.03102 0.03803 Eigenvalues --- 0.04139 0.04355 0.04946 0.05050 0.05284 Eigenvalues --- 0.05556 0.05812 0.06093 0.06407 0.06555 Eigenvalues --- 0.06908 0.08114 0.08496 0.10695 0.12411 Eigenvalues --- 0.14049 0.17514 0.20968 0.32172 0.35249 Eigenvalues --- 0.37240 0.37475 0.37545 0.37794 0.37871 Eigenvalues --- 0.37931 0.38041 0.38169 0.38182 0.39821 Eigenvalues --- 0.41702 0.471491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.60374 -0.58426 -0.15704 0.15026 -0.14229 D35 R1 D36 D42 D39 1 -0.13515 0.13370 -0.12787 -0.12770 -0.11912 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06436 0.13370 -0.00003 -0.08417 2 R2 -0.58050 -0.58426 -0.00004 0.00263 3 R3 0.00417 -0.00197 0.00030 0.00750 4 R4 0.00347 -0.00064 0.00008 0.01028 5 R5 -0.06439 -0.14229 0.00005 0.01363 6 R6 0.00000 0.00686 -0.00001 0.01530 7 R7 0.58040 0.60374 -0.00005 0.02045 8 R8 -0.00417 0.00047 -0.00004 0.02758 9 R9 -0.00346 0.00127 0.00005 0.03102 10 R10 -0.06440 -0.15704 0.00006 0.03803 11 R11 -0.00346 0.00000 -0.00012 0.04139 12 R12 -0.00417 0.00027 -0.00004 0.04355 13 R13 0.06441 0.15026 0.00002 0.04946 14 R14 0.00001 0.00417 -0.00006 0.05050 15 R15 0.00347 -0.00121 0.00006 0.05284 16 R16 0.00418 -0.00253 -0.00006 0.05556 17 A1 0.10745 0.10160 -0.00002 0.05812 18 A2 -0.04734 -0.02671 -0.00004 0.06093 19 A3 -0.01982 -0.02486 0.00005 0.06407 20 A4 0.04648 -0.02636 -0.00006 0.06555 21 A5 0.00869 0.03497 0.00007 0.06908 22 A6 -0.01826 -0.00649 -0.00008 0.08114 23 A7 0.00030 0.00840 -0.00005 0.08496 24 A8 -0.00974 0.00190 0.00003 0.10695 25 A9 0.00939 -0.00561 0.00000 0.12411 26 A10 -0.10731 -0.11757 -0.00004 0.14049 27 A11 0.04745 0.03644 -0.00062 0.17514 28 A12 0.02002 0.03643 0.00114 0.20968 29 A13 -0.04660 0.01590 0.00008 0.32172 30 A14 -0.00881 -0.03360 0.00001 0.35249 31 A15 0.01841 -0.00153 0.00001 0.37240 32 A16 -0.10751 -0.08718 -0.00001 0.37475 33 A17 -0.00880 -0.03313 0.00004 0.37545 34 A18 -0.04666 -0.03561 0.00002 0.37794 35 A19 0.02035 0.03668 -0.00014 0.37871 36 A20 0.04766 0.04602 0.00005 0.37931 37 A21 0.01863 -0.00115 -0.00013 0.38041 38 A22 -0.00033 -0.01369 0.00018 0.38169 39 A23 0.00964 0.00210 -0.00042 0.38182 40 A24 -0.00930 0.00843 -0.00012 0.39821 41 A25 0.10754 0.10425 0.00004 0.41702 42 A26 0.00854 0.06322 -0.00041 0.47149 43 A27 0.04683 0.01579 0.000001000.00000 44 A28 -0.02052 -0.05635 0.000001000.00000 45 A29 -0.04745 -0.03919 0.000001000.00000 46 A30 -0.01864 -0.00075 0.000001000.00000 47 D1 0.05352 0.05989 0.000001000.00000 48 D2 0.05175 0.04710 0.000001000.00000 49 D3 0.16560 0.08660 0.000001000.00000 50 D4 0.16383 0.07381 0.000001000.00000 51 D5 -0.01408 -0.03381 0.000001000.00000 52 D6 -0.01585 -0.04660 0.000001000.00000 53 D7 -0.00009 0.00269 0.000001000.00000 54 D8 0.00150 0.02628 0.000001000.00000 55 D9 0.01310 0.01005 0.000001000.00000 56 D10 -0.01322 0.00107 0.000001000.00000 57 D11 -0.01163 0.02465 0.000001000.00000 58 D12 -0.00003 0.00842 0.000001000.00000 59 D13 -0.00170 0.00243 0.000001000.00000 60 D14 -0.00011 0.02602 0.000001000.00000 61 D15 0.01149 0.00979 0.000001000.00000 62 D16 0.05370 0.04968 0.000001000.00000 63 D17 0.16563 0.09605 0.000001000.00000 64 D18 -0.01387 -0.04805 0.000001000.00000 65 D19 0.05158 0.06399 0.000001000.00000 66 D20 0.16351 0.11036 0.000001000.00000 67 D21 -0.01599 -0.03374 0.000001000.00000 68 D22 0.00038 -0.01175 0.000001000.00000 69 D23 0.00181 0.00288 0.000001000.00000 70 D24 0.01338 -0.01040 0.000001000.00000 71 D25 -0.01302 -0.01423 0.000001000.00000 72 D26 -0.01159 0.00040 0.000001000.00000 73 D27 -0.00002 -0.01288 0.000001000.00000 74 D28 -0.00149 -0.02206 0.000001000.00000 75 D29 -0.00006 -0.00743 0.000001000.00000 76 D30 0.01151 -0.02071 0.000001000.00000 77 D31 -0.05368 -0.05086 0.000001000.00000 78 D32 -0.05180 -0.04358 0.000001000.00000 79 D33 0.01385 0.02812 0.000001000.00000 80 D34 0.01573 0.03540 0.000001000.00000 81 D35 -0.16559 -0.13515 0.000001000.00000 82 D36 -0.16371 -0.12787 0.000001000.00000 83 D37 -0.05353 -0.04437 0.000001000.00000 84 D38 0.01401 0.07437 0.000001000.00000 85 D39 -0.16540 -0.11912 0.000001000.00000 86 D40 -0.05149 -0.05295 0.000001000.00000 87 D41 0.01605 0.06579 0.000001000.00000 88 D42 -0.16335 -0.12770 0.000001000.00000 RFO step: Lambda0=1.335947956D-08 Lambda=-2.39871155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460336 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.00016 0.00000 -0.00057 -0.00057 2.63290 R2 4.14534 0.00066 0.00000 0.01265 0.01266 4.15800 R3 2.05415 0.00000 0.00000 -0.00004 -0.00004 2.05411 R4 2.05398 -0.00002 0.00000 -0.00013 -0.00013 2.05385 R5 2.63369 -0.00010 0.00000 -0.00025 -0.00025 2.63344 R6 2.06232 -0.00021 0.00000 -0.00026 -0.00026 2.06205 R7 4.14587 0.00063 0.00000 0.01117 0.01116 4.15704 R8 2.05420 -0.00001 0.00000 0.00001 0.00001 2.05421 R9 2.05392 0.00000 0.00000 -0.00008 -0.00008 2.05384 R10 2.63382 -0.00010 0.00000 -0.00061 -0.00061 2.63321 R11 2.05410 0.00000 0.00000 -0.00006 -0.00006 2.05403 R12 2.05425 0.00000 0.00000 -0.00013 -0.00013 2.05412 R13 2.63435 -0.00015 0.00000 -0.00044 -0.00044 2.63390 R14 2.06253 -0.00024 0.00000 -0.00023 -0.00023 2.06230 R15 2.05407 -0.00002 0.00000 -0.00013 -0.00013 2.05394 R16 2.05432 0.00000 0.00000 -0.00015 -0.00015 2.05417 A1 1.80684 0.00006 0.00000 -0.00134 -0.00134 1.80550 A2 2.09150 -0.00013 0.00000 -0.00165 -0.00165 2.08985 A3 2.07447 -0.00004 0.00000 0.00228 0.00228 2.07675 A4 1.77614 0.00021 0.00000 0.00123 0.00124 1.77737 A5 1.58383 -0.00007 0.00000 -0.00255 -0.00255 1.58128 A6 1.99584 0.00006 0.00000 0.00086 0.00086 1.99669 A7 2.12943 0.00020 0.00000 0.00432 0.00432 2.13375 A8 2.04716 -0.00019 0.00000 -0.00218 -0.00218 2.04498 A9 2.04639 -0.00008 0.00000 -0.00175 -0.00175 2.04464 A10 1.80646 0.00013 0.00000 -0.00011 -0.00012 1.80634 A11 2.08998 -0.00009 0.00000 -0.00220 -0.00220 2.08778 A12 2.07435 0.00001 0.00000 0.00283 0.00283 2.07718 A13 1.77932 0.00011 0.00000 0.00125 0.00126 1.78058 A14 1.58363 -0.00014 0.00000 -0.00217 -0.00216 1.58146 A15 1.99621 0.00003 0.00000 0.00001 0.00001 1.99622 A16 1.80823 0.00000 0.00000 -0.00079 -0.00080 1.80743 A17 1.58856 -0.00028 0.00000 -0.00333 -0.00333 1.58523 A18 1.77653 0.00023 0.00000 -0.00023 -0.00023 1.77631 A19 2.07306 0.00009 0.00000 -0.00066 -0.00066 2.07240 A20 2.08954 -0.00007 0.00000 0.00225 0.00225 2.09179 A21 1.99596 0.00001 0.00000 0.00052 0.00051 1.99648 A22 2.12977 0.00028 0.00000 -0.00051 -0.00052 2.12925 A23 2.04631 -0.00023 0.00000 0.00041 0.00041 2.04672 A24 2.04457 -0.00007 0.00000 0.00156 0.00155 2.04612 A25 1.80803 0.00007 0.00000 -0.00012 -0.00012 1.80790 A26 1.58866 -0.00031 0.00000 -0.00581 -0.00582 1.58284 A27 1.77695 0.00020 0.00000 0.00237 0.00237 1.77931 A28 2.07535 0.00001 0.00000 -0.00173 -0.00174 2.07360 A29 2.08739 -0.00001 0.00000 0.00267 0.00267 2.09006 A30 1.99582 0.00002 0.00000 0.00064 0.00064 1.99646 D1 1.12512 -0.00030 0.00000 -0.00099 -0.00099 1.12413 D2 -1.64039 -0.00007 0.00000 -0.00173 -0.00173 -1.64213 D3 3.08539 -0.00006 0.00000 -0.00122 -0.00122 3.08417 D4 0.31988 0.00017 0.00000 -0.00196 -0.00196 0.31791 D5 -0.59408 -0.00025 0.00000 0.00209 0.00209 -0.59198 D6 2.92359 -0.00001 0.00000 0.00135 0.00135 2.92494 D7 -0.00609 -0.00004 0.00000 -0.00068 -0.00068 -0.00677 D8 -2.10250 0.00003 0.00000 0.00283 0.00283 -2.09967 D9 2.17086 0.00006 0.00000 0.00329 0.00329 2.17415 D10 -2.18675 -0.00002 0.00000 0.00118 0.00118 -2.18557 D11 2.00003 0.00005 0.00000 0.00469 0.00468 2.00472 D12 -0.00980 0.00009 0.00000 0.00514 0.00514 -0.00466 D13 2.08783 -0.00009 0.00000 0.00076 0.00076 2.08860 D14 -0.00857 -0.00002 0.00000 0.00427 0.00427 -0.00430 D15 -2.01841 0.00002 0.00000 0.00473 0.00473 -2.01368 D16 -1.12015 0.00029 0.00000 0.00449 0.00449 -1.11566 D17 -3.08339 0.00011 0.00000 0.00409 0.00409 -3.07930 D18 0.59854 0.00021 0.00000 0.00277 0.00277 0.60131 D19 1.64552 0.00004 0.00000 0.00514 0.00514 1.65066 D20 -0.31772 -0.00015 0.00000 0.00474 0.00474 -0.31297 D21 -2.91897 -0.00005 0.00000 0.00342 0.00342 -2.91555 D22 -0.00388 0.00001 0.00000 -0.00763 -0.00763 -0.01151 D23 2.09015 0.00002 0.00000 -0.00940 -0.00940 2.08075 D24 -2.18313 -0.00002 0.00000 -0.00969 -0.00969 -2.19282 D25 2.17633 0.00001 0.00000 -0.00957 -0.00958 2.16675 D26 -2.01282 0.00002 0.00000 -0.01135 -0.01135 -2.02417 D27 -0.00292 -0.00002 0.00000 -0.01164 -0.01164 -0.01456 D28 -2.09756 0.00001 0.00000 -0.00994 -0.00994 -2.10750 D29 -0.00352 0.00003 0.00000 -0.01171 -0.01171 -0.01524 D30 2.00638 -0.00001 0.00000 -0.01201 -0.01201 1.99438 D31 1.12101 -0.00027 0.00000 0.00495 0.00495 1.12596 D32 -1.63719 -0.00018 0.00000 0.00031 0.00031 -1.63688 D33 -0.60417 0.00004 0.00000 0.00959 0.00959 -0.59458 D34 2.92081 0.00012 0.00000 0.00495 0.00495 2.92577 D35 3.08180 -0.00002 0.00000 0.00521 0.00521 3.08701 D36 0.32360 0.00007 0.00000 0.00057 0.00057 0.32417 D37 -1.11613 0.00026 0.00000 -0.00116 -0.00116 -1.11729 D38 0.60980 -0.00006 0.00000 -0.00872 -0.00871 0.60109 D39 -3.07623 -0.00004 0.00000 -0.00536 -0.00536 -3.08159 D40 1.64244 0.00014 0.00000 0.00324 0.00324 1.64568 D41 -2.91482 -0.00019 0.00000 -0.00432 -0.00432 -2.91914 D42 -0.31766 -0.00016 0.00000 -0.00096 -0.00096 -0.31863 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.017260 0.001800 NO RMS Displacement 0.004603 0.001200 NO Predicted change in Energy=-1.201172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889287 -2.253493 1.414337 2 6 0 -0.589097 -0.944250 1.784424 3 6 0 -0.666710 0.118770 0.886666 4 6 0 0.867766 -0.363532 -0.613978 5 6 0 1.410584 -1.561187 -0.152864 6 6 0 0.657911 -2.731719 -0.075252 7 1 0 -0.763538 -3.059280 2.132975 8 1 0 0.040565 -0.807318 2.665035 9 1 0 2.301333 -1.497685 0.474442 10 1 0 -0.104623 -2.914958 -0.827788 11 1 0 1.101819 -3.631786 0.342397 12 1 0 -1.668841 -2.426904 0.677137 13 1 0 -0.366988 1.113960 1.205137 14 1 0 -1.437018 0.106143 0.120046 15 1 0 0.114117 -0.398295 -1.396447 16 1 0 1.471596 0.540315 -0.612197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.440412 1.393559 0.000000 4 C 3.282263 2.865661 2.199810 0.000000 5 C 2.867893 2.851739 2.866711 1.393433 0.000000 6 C 2.200317 2.865042 3.287126 2.437740 1.393802 7 H 1.086990 2.150644 3.415065 4.180187 3.492298 8 H 2.126098 1.091192 2.126141 3.410738 3.222705 9 H 3.410968 3.221324 3.404723 2.127458 1.091320 10 H 2.465838 3.307878 3.529703 2.738800 2.141044 11 H 2.648254 3.487333 4.182177 3.413345 2.151279 12 H 1.086848 2.142474 2.743834 3.515516 3.304727 13 H 3.414132 2.149682 1.087042 2.648920 3.487168 14 H 2.746467 2.143000 1.086848 2.464024 3.311088 15 H 3.514127 3.303107 2.467722 1.086946 2.140011 16 H 4.181623 3.492017 2.645117 1.086993 2.151981 6 7 8 9 10 6 C 0.000000 7 H 2.646522 0.000000 8 H 3.404939 2.449695 0.000000 9 H 2.127402 3.818736 3.222791 0.000000 10 H 1.086897 3.036630 4.082039 3.081086 0.000000 11 H 1.087018 2.648299 3.807694 2.451664 1.827206 12 H 2.464299 1.827277 3.081699 4.082501 2.224809 13 H 4.180796 4.293491 2.447184 3.804542 4.520375 14 H 3.532750 3.811215 3.081336 4.083275 3.435217 15 H 2.736081 4.506434 4.082688 3.081039 2.589365 16 H 3.414177 5.048651 3.821546 2.454118 3.803926 11 12 13 14 15 11 H 0.000000 12 H 3.039794 0.000000 13 H 5.042204 3.809372 0.000000 14 H 4.524075 2.603923 1.827042 0.000000 15 H 3.801921 3.404988 3.047394 2.227157 0.000000 16 H 4.295861 4.508782 2.648048 3.030630 1.827234 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 1.094225 1.224087 -0.181516 2 6 0 1.425521 0.007726 0.411701 3 6 0 1.106223 -1.216281 -0.172989 4 6 0 -1.093559 -1.222717 -0.181812 5 6 0 -1.426175 -0.007841 0.414092 6 6 0 -1.106057 1.214976 -0.173214 7 1 0 1.315282 2.154200 0.335756 8 1 0 1.612727 0.012274 1.486705 9 1 0 -1.609968 -0.012318 1.489815 10 1 0 -1.123576 1.296057 -1.256941 11 1 0 -1.332944 2.140456 0.349869 12 1 0 1.101211 1.300602 -1.265645 13 1 0 1.333183 -2.139212 0.354596 14 1 0 1.122417 -1.303217 -1.256233 15 1 0 -1.104694 -1.293221 -1.266412 16 1 0 -1.314710 -2.155324 0.330916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440323 3.5811839 2.2873683 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 225.3195463056 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000045 0.000090 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) = -234.543068503 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.000182269 -0.000020206 0.000105050 2 6 -0.000712057 0.000091592 0.000246731 3 6 0.000094366 0.000044131 0.000098020 4 6 0.000291296 0.000054933 -0.000101260 5 6 -0.000084769 -0.000298171 -0.000240844 6 6 0.000492901 0.000066998 -0.000179212 7 1 -0.000064331 0.000045167 0.000062502 8 1 0.000091442 -0.000078360 -0.000139771 9 1 -0.000168777 0.000039970 -0.000059046 10 1 -0.000094309 -0.000017090 0.000107888 11 1 0.000062484 0.000013030 -0.000030266 12 1 -0.000074127 0.000116078 0.000061357 13 1 -0.000082700 0.000024968 -0.000005758 14 1 0.000017488 -0.000128790 -0.000006427 15 1 -0.000064568 0.000121916 0.000058404 16 1 0.000113391 -0.000076167 0.000022633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712057 RMS 0.000168664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398513 RMS 0.000092377 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08385 0.00229 0.00809 0.00962 0.01393 Eigenvalues --- 0.01525 0.02076 0.02795 0.03241 0.03819 Eigenvalues --- 0.04028 0.04350 0.04955 0.05017 0.05263 Eigenvalues --- 0.05554 0.05805 0.06094 0.06392 0.06528 Eigenvalues --- 0.06890 0.08071 0.08477 0.10711 0.12413 Eigenvalues --- 0.14039 0.15573 0.19035 0.32182 0.35248 Eigenvalues --- 0.37240 0.37474 0.37537 0.37704 0.37796 Eigenvalues --- 0.37913 0.37946 0.38056 0.38172 0.39801 Eigenvalues --- 0.41726 0.469151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.59964 -0.58755 -0.15657 0.15115 -0.14261 D35 R1 D36 D42 A10 1 -0.13989 0.13387 -0.13122 -0.12788 -0.11893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06442 0.13387 -0.00013 -0.08385 2 R2 -0.58053 -0.58755 0.00006 0.00229 3 R3 0.00417 -0.00197 0.00010 0.00809 4 R4 0.00347 -0.00066 0.00005 0.00962 5 R5 -0.06453 -0.14261 -0.00001 0.01393 6 R6 0.00000 0.00713 0.00002 0.01525 7 R7 0.58044 0.59964 0.00001 0.02076 8 R8 -0.00417 0.00043 -0.00006 0.02795 9 R9 -0.00346 0.00122 0.00003 0.03241 10 R10 -0.06426 -0.15657 -0.00003 0.03819 11 R11 -0.00346 -0.00003 -0.00010 0.04028 12 R12 -0.00417 0.00040 -0.00001 0.04350 13 R13 0.06435 0.15115 -0.00002 0.04955 14 R14 0.00001 0.00514 0.00006 0.05017 15 R15 0.00347 -0.00100 0.00002 0.05263 16 R16 0.00418 -0.00244 -0.00004 0.05554 17 A1 0.10758 0.10007 -0.00002 0.05805 18 A2 -0.04740 -0.02552 0.00000 0.06094 19 A3 -0.01941 -0.02470 -0.00004 0.06392 20 A4 0.04673 -0.02617 -0.00006 0.06528 21 A5 0.00832 0.03459 0.00006 0.06890 22 A6 -0.01809 -0.00668 -0.00005 0.08071 23 A7 0.00051 0.00622 -0.00005 0.08477 24 A8 -0.00978 0.00417 0.00000 0.10711 25 A9 0.00923 -0.00382 -0.00001 0.12413 26 A10 -0.10746 -0.11893 0.00007 0.14039 27 A11 0.04748 0.03930 0.00065 0.15573 28 A12 0.01987 0.03479 0.00035 0.19035 29 A13 -0.04682 0.01754 0.00015 0.32182 30 A14 -0.00845 -0.03603 0.00005 0.35248 31 A15 0.01829 -0.00198 0.00000 0.37240 32 A16 -0.10741 -0.08519 -0.00001 0.37474 33 A17 -0.00888 -0.03326 0.00005 0.37537 34 A18 -0.04650 -0.03393 -0.00020 0.37704 35 A19 0.01998 0.03717 -0.00002 0.37796 36 A20 0.04750 0.04377 -0.00007 0.37913 37 A21 0.01840 -0.00183 0.00007 0.37946 38 A22 -0.00051 -0.01329 0.00004 0.38056 39 A23 0.00980 0.00196 -0.00001 0.38172 40 A24 -0.00927 0.00780 -0.00011 0.39801 41 A25 0.10746 0.10615 0.00000 0.41726 42 A26 0.00879 0.06359 -0.00021 0.46915 43 A27 0.04652 0.01776 0.000001000.00000 44 A28 -0.02015 -0.05623 0.000001000.00000 45 A29 -0.04747 -0.04008 0.000001000.00000 46 A30 -0.01843 -0.00166 0.000001000.00000 47 D1 0.05330 0.06456 0.000001000.00000 48 D2 0.05158 0.04560 0.000001000.00000 49 D3 0.16547 0.09081 0.000001000.00000 50 D4 0.16375 0.07186 0.000001000.00000 51 D5 -0.01433 -0.02810 0.000001000.00000 52 D6 -0.01605 -0.04705 0.000001000.00000 53 D7 -0.00047 0.00011 0.000001000.00000 54 D8 0.00154 0.02419 0.000001000.00000 55 D9 0.01315 0.00867 0.000001000.00000 56 D10 -0.01360 -0.00229 0.000001000.00000 57 D11 -0.01159 0.02179 0.000001000.00000 58 D12 0.00002 0.00627 0.000001000.00000 59 D13 -0.00210 -0.00073 0.000001000.00000 60 D14 -0.00009 0.02335 0.000001000.00000 61 D15 0.01152 0.00783 0.000001000.00000 62 D16 0.05359 0.04249 0.000001000.00000 63 D17 0.16553 0.08608 0.000001000.00000 64 D18 -0.01405 -0.05992 0.000001000.00000 65 D19 0.05147 0.06306 0.000001000.00000 66 D20 0.16341 0.10664 0.000001000.00000 67 D21 -0.01617 -0.03936 0.000001000.00000 68 D22 0.00038 -0.00581 0.000001000.00000 69 D23 0.00195 0.01011 0.000001000.00000 70 D24 0.01346 -0.00352 0.000001000.00000 71 D25 -0.01318 -0.00502 0.000001000.00000 72 D26 -0.01161 0.01090 0.000001000.00000 73 D27 -0.00009 -0.00273 0.000001000.00000 74 D28 -0.00161 -0.01376 0.000001000.00000 75 D29 -0.00004 0.00216 0.000001000.00000 76 D30 0.01147 -0.01146 0.000001000.00000 77 D31 -0.05361 -0.05773 0.000001000.00000 78 D32 -0.05176 -0.04905 0.000001000.00000 79 D33 0.01389 0.01994 0.000001000.00000 80 D34 0.01573 0.02861 0.000001000.00000 81 D35 -0.16569 -0.13989 0.000001000.00000 82 D36 -0.16385 -0.13122 0.000001000.00000 83 D37 -0.05353 -0.03937 0.000001000.00000 84 D38 0.01394 0.08061 0.000001000.00000 85 D39 -0.16553 -0.11801 0.000001000.00000 86 D40 -0.05146 -0.04923 0.000001000.00000 87 D41 0.01601 0.07074 0.000001000.00000 88 D42 -0.16346 -0.12788 0.000001000.00000 RFO step: Lambda0=1.911177245D-07 Lambda=-7.66088794D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00377679 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 -0.00012 0.00000 -0.00009 -0.00009 2.63281 R2 4.15800 0.00040 0.00000 0.00662 0.00662 4.16462 R3 2.05411 0.00000 0.00000 -0.00003 -0.00003 2.05408 R4 2.05385 -0.00001 0.00000 -0.00010 -0.00010 2.05375 R5 2.63344 -0.00001 0.00000 -0.00054 -0.00054 2.63290 R6 2.06205 -0.00007 0.00000 -0.00002 -0.00002 2.06203 R7 4.15704 0.00029 0.00000 0.00735 0.00735 4.16438 R8 2.05421 0.00000 0.00000 -0.00007 -0.00007 2.05414 R9 2.05384 -0.00001 0.00000 -0.00004 -0.00004 2.05381 R10 2.63321 0.00000 0.00000 -0.00027 -0.00027 2.63294 R11 2.05403 0.00000 0.00000 -0.00011 -0.00011 2.05392 R12 2.05412 0.00000 0.00000 -0.00004 -0.00004 2.05408 R13 2.63390 -0.00020 0.00000 -0.00054 -0.00054 2.63337 R14 2.06230 -0.00017 0.00000 -0.00014 -0.00014 2.06215 R15 2.05394 -0.00001 0.00000 -0.00003 -0.00003 2.05391 R16 2.05417 0.00000 0.00000 -0.00007 -0.00007 2.05409 A1 1.80550 0.00004 0.00000 -0.00045 -0.00046 1.80505 A2 2.08985 -0.00005 0.00000 -0.00035 -0.00035 2.08950 A3 2.07675 -0.00006 0.00000 0.00064 0.00064 2.07739 A4 1.77737 0.00010 0.00000 0.00052 0.00052 1.77790 A5 1.58128 0.00001 0.00000 -0.00143 -0.00143 1.57985 A6 1.99669 0.00004 0.00000 0.00043 0.00043 1.99712 A7 2.13375 0.00010 0.00000 0.00094 0.00094 2.13469 A8 2.04498 -0.00010 0.00000 -0.00002 -0.00002 2.04496 A9 2.04464 -0.00005 0.00000 -0.00020 -0.00020 2.04444 A10 1.80634 0.00006 0.00000 -0.00112 -0.00112 1.80522 A11 2.08778 -0.00004 0.00000 0.00073 0.00073 2.08851 A12 2.07718 0.00000 0.00000 0.00012 0.00012 2.07730 A13 1.78058 0.00005 0.00000 -0.00035 -0.00035 1.78023 A14 1.58146 -0.00008 0.00000 -0.00136 -0.00136 1.58011 A15 1.99622 0.00003 0.00000 0.00059 0.00059 1.99681 A16 1.80743 0.00001 0.00000 -0.00041 -0.00042 1.80702 A17 1.58523 -0.00015 0.00000 -0.00272 -0.00272 1.58252 A18 1.77631 0.00012 0.00000 0.00065 0.00065 1.77696 A19 2.07240 0.00004 0.00000 0.00091 0.00091 2.07331 A20 2.09179 -0.00005 0.00000 -0.00008 -0.00008 2.09171 A21 1.99648 0.00001 0.00000 0.00044 0.00044 1.99691 A22 2.12925 0.00017 0.00000 0.00102 0.00102 2.13027 A23 2.04672 -0.00012 0.00000 -0.00021 -0.00021 2.04651 A24 2.04612 -0.00006 0.00000 0.00008 0.00008 2.04620 A25 1.80790 0.00002 0.00000 -0.00082 -0.00083 1.80708 A26 1.58284 -0.00015 0.00000 -0.00177 -0.00177 1.58108 A27 1.77931 0.00009 0.00000 0.00062 0.00062 1.77994 A28 2.07360 0.00005 0.00000 -0.00027 -0.00027 2.07333 A29 2.09006 -0.00003 0.00000 0.00078 0.00078 2.09085 A30 1.99646 0.00001 0.00000 0.00046 0.00046 1.99692 D1 1.12413 -0.00017 0.00000 -0.00128 -0.00129 1.12284 D2 -1.64213 -0.00001 0.00000 -0.00342 -0.00342 -1.64555 D3 3.08417 -0.00004 0.00000 -0.00113 -0.00113 3.08304 D4 0.31791 0.00012 0.00000 -0.00326 -0.00326 0.31465 D5 -0.59198 -0.00018 0.00000 0.00048 0.00048 -0.59151 D6 2.92494 -0.00003 0.00000 -0.00166 -0.00166 2.92329 D7 -0.00677 0.00000 0.00000 0.00523 0.00523 -0.00154 D8 -2.09967 -0.00001 0.00000 0.00614 0.00614 -2.09353 D9 2.17415 0.00000 0.00000 0.00602 0.00602 2.18017 D10 -2.18557 -0.00001 0.00000 0.00558 0.00558 -2.17999 D11 2.00472 -0.00002 0.00000 0.00649 0.00649 2.01121 D12 -0.00466 0.00000 0.00000 0.00637 0.00638 0.00172 D13 2.08860 -0.00005 0.00000 0.00542 0.00543 2.09402 D14 -0.00430 -0.00006 0.00000 0.00634 0.00634 0.00203 D15 -2.01368 -0.00005 0.00000 0.00622 0.00622 -2.00746 D16 -1.11566 0.00014 0.00000 -0.00361 -0.00361 -1.11927 D17 -3.07930 0.00005 0.00000 -0.00273 -0.00273 -3.08203 D18 0.60131 0.00008 0.00000 -0.00585 -0.00585 0.59546 D19 1.65066 -0.00002 0.00000 -0.00144 -0.00144 1.64923 D20 -0.31297 -0.00011 0.00000 -0.00056 -0.00056 -0.31353 D21 -2.91555 -0.00008 0.00000 -0.00368 -0.00368 -2.91923 D22 -0.01151 0.00005 0.00000 0.00547 0.00548 -0.00604 D23 2.08075 0.00006 0.00000 0.00558 0.00558 2.08633 D24 -2.19282 0.00005 0.00000 0.00545 0.00546 -2.18736 D25 2.16675 0.00005 0.00000 0.00566 0.00566 2.17241 D26 -2.02417 0.00006 0.00000 0.00576 0.00576 -2.01841 D27 -0.01456 0.00005 0.00000 0.00564 0.00564 -0.00892 D28 -2.10750 0.00007 0.00000 0.00590 0.00590 -2.10160 D29 -0.01524 0.00008 0.00000 0.00600 0.00600 -0.00924 D30 1.99438 0.00007 0.00000 0.00588 0.00588 2.00026 D31 1.12596 -0.00015 0.00000 -0.00173 -0.00173 1.12422 D32 -1.63688 -0.00009 0.00000 -0.00439 -0.00439 -1.64127 D33 -0.59458 0.00000 0.00000 0.00144 0.00144 -0.59314 D34 2.92577 0.00006 0.00000 -0.00122 -0.00121 2.92455 D35 3.08701 -0.00001 0.00000 -0.00125 -0.00126 3.08575 D36 0.32417 0.00004 0.00000 -0.00391 -0.00391 0.32026 D37 -1.11729 0.00013 0.00000 -0.00330 -0.00330 -1.12058 D38 0.60109 -0.00002 0.00000 -0.00597 -0.00597 0.59511 D39 -3.08159 0.00002 0.00000 -0.00388 -0.00387 -3.08546 D40 1.64568 0.00006 0.00000 -0.00071 -0.00070 1.64497 D41 -2.91914 -0.00009 0.00000 -0.00338 -0.00338 -2.92251 D42 -0.31863 -0.00005 0.00000 -0.00128 -0.00128 -0.31991 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.012007 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-3.737200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889075 -2.253641 1.417620 2 6 0 -0.589829 -0.943369 1.784640 3 6 0 -0.669806 0.118415 0.886072 4 6 0 0.871340 -0.363047 -0.613710 5 6 0 1.411095 -1.562164 -0.153235 6 6 0 0.657404 -2.731849 -0.077889 7 1 0 -0.760050 -3.057748 2.137535 8 1 0 0.039445 -0.803948 2.665122 9 1 0 2.302316 -1.501015 0.473503 10 1 0 -0.107947 -2.910721 -0.828592 11 1 0 1.100307 -3.634078 0.336043 12 1 0 -1.669202 -2.430067 0.681818 13 1 0 -0.373133 1.114944 1.203082 14 1 0 -1.437742 0.101728 0.117182 15 1 0 0.117952 -0.394519 -1.396487 16 1 0 1.476517 0.539859 -0.608635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393221 0.000000 3 C 2.440752 1.393271 0.000000 4 C 3.286291 2.867730 2.203697 0.000000 5 C 2.869932 2.853413 2.869608 1.393289 0.000000 6 C 2.203821 2.867624 3.288572 2.438052 1.393517 7 H 1.086974 2.150374 3.415013 4.182368 3.492602 8 H 2.126034 1.091180 2.125749 3.411332 3.224818 9 H 3.412152 3.224059 3.409733 2.127134 1.091245 10 H 2.467263 3.306307 3.525822 2.737850 2.140607 11 H 2.651991 3.492121 4.185336 3.413811 2.151468 12 H 1.086797 2.142786 2.745044 3.522119 3.307385 13 H 3.414614 2.149842 1.087006 2.652151 3.491414 14 H 2.745895 2.142802 1.086828 2.466187 3.310216 15 H 3.519892 3.304809 2.468550 1.086887 2.140394 16 H 4.183943 3.492495 2.649239 1.086970 2.151783 6 7 8 9 10 6 C 0.000000 7 H 2.650187 0.000000 8 H 3.409221 2.448909 0.000000 9 H 2.127139 3.817133 3.226404 0.000000 10 H 1.086881 3.040521 4.082432 3.080923 0.000000 11 H 1.086978 2.653009 3.815714 2.452280 1.827430 12 H 2.466034 1.827472 3.081757 4.084053 2.224834 13 H 4.183385 4.293515 2.447433 3.812290 4.517079 14 H 3.529426 3.810956 3.081287 4.084579 3.426032 15 H 2.737302 4.511429 4.082949 3.081013 2.589364 16 H 3.414193 5.048412 3.819487 2.453189 3.803342 11 12 13 14 15 11 H 0.000000 12 H 3.039636 0.000000 13 H 5.047376 3.810330 0.000000 14 H 4.521708 2.604299 1.827342 0.000000 15 H 3.802819 3.414196 3.045884 2.226576 0.000000 16 H 4.296011 4.514563 2.652215 3.035074 1.827422 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 1.098466 1.222965 -0.178885 2 6 0 1.426297 0.004434 0.411687 3 6 0 1.105779 -1.217774 -0.175410 4 6 0 -1.097912 -1.221547 -0.179259 5 6 0 -1.427101 -0.004522 0.413817 6 6 0 -1.105343 1.216491 -0.175665 7 1 0 1.320011 2.151042 0.341791 8 1 0 1.614031 0.006250 1.486594 9 1 0 -1.612346 -0.006546 1.489222 10 1 0 -1.118328 1.294015 -1.259701 11 1 0 -1.332988 2.143747 0.343851 12 1 0 1.106487 1.302747 -1.262720 13 1 0 1.332439 -2.142448 0.349171 14 1 0 1.117935 -1.301524 -1.258938 15 1 0 -1.108628 -1.295328 -1.263586 16 1 0 -1.319728 -2.152237 0.336606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434897 3.5740913 2.2841651 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 225.2383742677 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000061 0.000902 Ang= 0.10 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) = -234.543073730 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000280404 -0.000055395 0.000039396 2 6 -0.000631999 0.000081500 0.000289124 3 6 0.000111528 0.000013786 -0.000001118 4 6 0.000170313 0.000076275 -0.000050185 5 6 0.000006324 -0.000179578 -0.000200617 6 6 0.000259726 0.000065416 -0.000185958 7 1 -0.000083894 0.000025019 0.000041448 8 1 0.000096185 -0.000082698 -0.000127979 9 1 -0.000123188 0.000023819 -0.000027414 10 1 -0.000047537 -0.000074423 0.000071430 11 1 0.000033115 0.000034082 0.000052985 12 1 -0.000066398 0.000116368 0.000041265 13 1 -0.000041059 0.000014787 -0.000021366 14 1 -0.000014163 -0.000090929 0.000026780 15 1 -0.000048063 0.000099659 0.000039027 16 1 0.000098706 -0.000067689 0.000013182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631999 RMS 0.000139755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242135 RMS 0.000065986 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08335 0.00228 0.00803 0.00877 0.01400 Eigenvalues --- 0.01523 0.02171 0.02852 0.03543 0.03807 Eigenvalues --- 0.03928 0.04352 0.04956 0.04960 0.05241 Eigenvalues --- 0.05553 0.05806 0.06099 0.06370 0.06504 Eigenvalues --- 0.06872 0.08034 0.08463 0.10727 0.12408 Eigenvalues --- 0.12988 0.14105 0.18670 0.32182 0.35246 Eigenvalues --- 0.37240 0.37450 0.37482 0.37570 0.37795 Eigenvalues --- 0.37903 0.37940 0.38054 0.38172 0.39797 Eigenvalues --- 0.41748 0.467941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R13 R5 1 0.59656 -0.59014 0.15613 -0.15195 0.14217 D35 R1 D42 D36 A10 1 0.14043 -0.13411 0.12871 0.12719 0.11861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 -0.13411 0.00008 -0.08335 2 R2 -0.58048 0.59656 0.00006 0.00228 3 R3 0.00417 0.00191 0.00006 0.00803 4 R4 0.00347 0.00057 -0.00005 0.00877 5 R5 -0.06449 0.14217 0.00002 0.01400 6 R6 0.00000 -0.00738 0.00004 0.01523 7 R7 0.58049 -0.59014 0.00004 0.02171 8 R8 -0.00418 -0.00053 0.00001 0.02852 9 R9 -0.00347 -0.00123 -0.00001 0.03543 10 R10 -0.06431 0.15613 -0.00004 0.03807 11 R11 -0.00347 -0.00006 -0.00008 0.03928 12 R12 -0.00417 -0.00051 -0.00003 0.04352 13 R13 0.06434 -0.15195 0.00006 0.04956 14 R14 0.00000 -0.00567 -0.00004 0.04960 15 R15 0.00347 0.00080 0.00004 0.05241 16 R16 0.00418 0.00230 -0.00003 0.05553 17 A1 0.10754 -0.09997 -0.00002 0.05806 18 A2 -0.04726 0.02496 0.00000 0.06099 19 A3 -0.01937 0.02508 -0.00004 0.06370 20 A4 0.04672 0.02666 -0.00004 0.06504 21 A5 0.00836 -0.03641 0.00004 0.06872 22 A6 -0.01801 0.00734 -0.00007 0.08034 23 A7 0.00019 -0.00466 -0.00002 0.08463 24 A8 -0.00964 -0.00497 0.00002 0.10727 25 A9 0.00941 0.00328 0.00004 0.12408 26 A10 -0.10752 0.11861 0.00051 0.12988 27 A11 0.04741 -0.03894 0.00007 0.14105 28 A12 0.01956 -0.03369 0.00012 0.18670 29 A13 -0.04679 -0.02093 0.00011 0.32182 30 A14 -0.00835 0.03599 0.00003 0.35246 31 A15 0.01816 0.00291 0.00000 0.37240 32 A16 -0.10747 0.08276 -0.00012 0.37450 33 A17 -0.00879 0.03106 0.00007 0.37482 34 A18 -0.04646 0.03364 -0.00006 0.37570 35 A19 0.01980 -0.03574 0.00000 0.37795 36 A20 0.04737 -0.04330 0.00002 0.37903 37 A21 0.01825 0.00290 0.00002 0.37940 38 A22 -0.00019 0.01407 0.00001 0.38054 39 A23 0.00966 -0.00188 -0.00001 0.38172 40 A24 -0.00944 -0.00720 -0.00002 0.39797 41 A25 0.10743 -0.10894 0.00004 0.41748 42 A26 0.00880 -0.06447 -0.00010 0.46794 43 A27 0.04651 -0.01983 0.000001000.00000 44 A28 -0.01984 0.05656 0.000001000.00000 45 A29 -0.04754 0.04100 0.000001000.00000 46 A30 -0.01832 0.00307 0.000001000.00000 47 D1 0.05345 -0.06790 0.000001000.00000 48 D2 0.05166 -0.04932 0.000001000.00000 49 D3 0.16559 -0.09370 0.000001000.00000 50 D4 0.16379 -0.07512 0.000001000.00000 51 D5 -0.01426 0.02679 0.000001000.00000 52 D6 -0.01605 0.04538 0.000001000.00000 53 D7 -0.00028 0.00678 0.000001000.00000 54 D8 0.00172 -0.01739 0.000001000.00000 55 D9 0.01330 -0.00292 0.000001000.00000 56 D10 -0.01354 0.00957 0.000001000.00000 57 D11 -0.01154 -0.01460 0.000001000.00000 58 D12 0.00003 -0.00013 0.000001000.00000 59 D13 -0.00208 0.00774 0.000001000.00000 60 D14 -0.00008 -0.01643 0.000001000.00000 61 D15 0.01150 -0.00196 0.000001000.00000 62 D16 0.05341 -0.04449 0.000001000.00000 63 D17 0.16548 -0.08386 0.000001000.00000 64 D18 -0.01421 0.05802 0.000001000.00000 65 D19 0.05138 -0.06473 0.000001000.00000 66 D20 0.16344 -0.10409 0.000001000.00000 67 D21 -0.01624 0.03778 0.000001000.00000 68 D22 0.00015 0.01033 0.000001000.00000 69 D23 0.00192 -0.00543 0.000001000.00000 70 D24 0.01344 0.00862 0.000001000.00000 71 D25 -0.01333 0.00823 0.000001000.00000 72 D26 -0.01156 -0.00753 0.000001000.00000 73 D27 -0.00004 0.00653 0.000001000.00000 74 D28 -0.00180 0.01753 0.000001000.00000 75 D29 -0.00003 0.00177 0.000001000.00000 76 D30 0.01149 0.01583 0.000001000.00000 77 D31 -0.05352 0.06014 0.000001000.00000 78 D32 -0.05171 0.04690 0.000001000.00000 79 D33 0.01400 -0.01403 0.000001000.00000 80 D34 0.01581 -0.02727 0.000001000.00000 81 D35 -0.16567 0.14043 0.000001000.00000 82 D36 -0.16385 0.12719 0.000001000.00000 83 D37 -0.05351 0.03148 0.000001000.00000 84 D38 0.01395 -0.09102 0.000001000.00000 85 D39 -0.16558 0.11440 0.000001000.00000 86 D40 -0.05145 0.04579 0.000001000.00000 87 D41 0.01602 -0.07671 0.000001000.00000 88 D42 -0.16351 0.12871 0.000001000.00000 RFO step: Lambda0=8.609866003D-08 Lambda=-5.24216201D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00342952 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 -0.00010 0.00000 0.00008 0.00008 2.63289 R2 4.16462 0.00024 0.00000 0.00327 0.00327 4.16789 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 R5 2.63290 0.00003 0.00000 -0.00029 -0.00029 2.63262 R6 2.06203 -0.00006 0.00000 -0.00010 -0.00010 2.06194 R7 4.16438 0.00020 0.00000 0.00525 0.00525 4.16963 R8 2.05414 0.00000 0.00000 -0.00006 -0.00006 2.05408 R9 2.05381 -0.00001 0.00000 -0.00001 -0.00001 2.05379 R10 2.63294 0.00002 0.00000 -0.00006 -0.00006 2.63288 R11 2.05392 0.00000 0.00000 -0.00008 -0.00008 2.05384 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63337 -0.00009 0.00000 -0.00013 -0.00013 2.63324 R14 2.06215 -0.00012 0.00000 -0.00010 -0.00010 2.06205 R15 2.05391 0.00000 0.00000 -0.00002 -0.00002 2.05389 R16 2.05409 0.00001 0.00000 -0.00003 -0.00003 2.05406 A1 1.80505 0.00004 0.00000 0.00002 0.00002 1.80507 A2 2.08950 -0.00004 0.00000 -0.00022 -0.00021 2.08928 A3 2.07739 -0.00005 0.00000 -0.00031 -0.00031 2.07708 A4 1.77790 0.00008 0.00000 0.00111 0.00112 1.77902 A5 1.57985 0.00001 0.00000 -0.00035 -0.00035 1.57950 A6 1.99712 0.00003 0.00000 0.00012 0.00012 1.99724 A7 2.13469 0.00006 0.00000 -0.00022 -0.00022 2.13447 A8 2.04496 -0.00009 0.00000 -0.00006 -0.00006 2.04490 A9 2.04444 -0.00001 0.00000 0.00020 0.00020 2.04464 A10 1.80522 0.00006 0.00000 -0.00039 -0.00039 1.80483 A11 2.08851 -0.00003 0.00000 0.00102 0.00102 2.08953 A12 2.07730 -0.00002 0.00000 -0.00061 -0.00061 2.07670 A13 1.78023 0.00001 0.00000 -0.00095 -0.00095 1.77928 A14 1.58011 -0.00003 0.00000 -0.00030 -0.00030 1.57981 A15 1.99681 0.00002 0.00000 0.00038 0.00038 1.99719 A16 1.80702 -0.00001 0.00000 -0.00041 -0.00042 1.80660 A17 1.58252 -0.00010 0.00000 -0.00319 -0.00318 1.57933 A18 1.77696 0.00010 0.00000 0.00225 0.00225 1.77921 A19 2.07331 0.00004 0.00000 0.00149 0.00148 2.07479 A20 2.09171 -0.00005 0.00000 -0.00100 -0.00100 2.09071 A21 1.99691 0.00001 0.00000 0.00022 0.00022 1.99713 A22 2.13027 0.00011 0.00000 0.00145 0.00145 2.13172 A23 2.04651 -0.00008 0.00000 -0.00071 -0.00071 2.04581 A24 2.04620 -0.00004 0.00000 -0.00049 -0.00049 2.04571 A25 1.80708 0.00002 0.00000 -0.00009 -0.00009 1.80698 A26 1.58108 -0.00008 0.00000 -0.00074 -0.00075 1.58033 A27 1.77994 0.00001 0.00000 -0.00078 -0.00078 1.77916 A28 2.07333 0.00005 0.00000 0.00032 0.00032 2.07365 A29 2.09085 -0.00002 0.00000 0.00045 0.00045 2.09130 A30 1.99692 0.00000 0.00000 0.00004 0.00004 1.99696 D1 1.12284 -0.00013 0.00000 -0.00122 -0.00122 1.12163 D2 -1.64555 0.00001 0.00000 -0.00103 -0.00103 -1.64658 D3 3.08304 -0.00002 0.00000 0.00009 0.00009 3.08313 D4 0.31465 0.00011 0.00000 0.00028 0.00028 0.31493 D5 -0.59151 -0.00015 0.00000 -0.00071 -0.00071 -0.59222 D6 2.92329 -0.00002 0.00000 -0.00053 -0.00053 2.92276 D7 -0.00154 0.00000 0.00000 0.00387 0.00387 0.00233 D8 -2.09353 -0.00004 0.00000 0.00377 0.00377 -2.08976 D9 2.18017 -0.00002 0.00000 0.00399 0.00399 2.18416 D10 -2.17999 -0.00001 0.00000 0.00361 0.00361 -2.17637 D11 2.01121 -0.00004 0.00000 0.00351 0.00351 2.01472 D12 0.00172 -0.00002 0.00000 0.00373 0.00373 0.00545 D13 2.09402 -0.00005 0.00000 0.00345 0.00345 2.09747 D14 0.00203 -0.00008 0.00000 0.00335 0.00335 0.00538 D15 -2.00746 -0.00006 0.00000 0.00357 0.00357 -2.00388 D16 -1.11927 0.00011 0.00000 -0.00350 -0.00349 -1.12277 D17 -3.08203 0.00007 0.00000 -0.00254 -0.00253 -3.08456 D18 0.59546 0.00010 0.00000 -0.00428 -0.00428 0.59118 D19 1.64923 -0.00005 0.00000 -0.00374 -0.00374 1.64549 D20 -0.31353 -0.00009 0.00000 -0.00278 -0.00277 -0.31630 D21 -2.91923 -0.00005 0.00000 -0.00452 -0.00452 -2.92375 D22 -0.00604 0.00003 0.00000 0.00628 0.00628 0.00025 D23 2.08633 0.00005 0.00000 0.00686 0.00686 2.09319 D24 -2.18736 0.00004 0.00000 0.00657 0.00657 -2.18079 D25 2.17241 0.00003 0.00000 0.00684 0.00684 2.17924 D26 -2.01841 0.00005 0.00000 0.00741 0.00741 -2.01100 D27 -0.00892 0.00005 0.00000 0.00713 0.00713 -0.00179 D28 -2.10160 0.00005 0.00000 0.00705 0.00705 -2.09455 D29 -0.00924 0.00006 0.00000 0.00763 0.00763 -0.00160 D30 2.00026 0.00006 0.00000 0.00735 0.00735 2.00761 D31 1.12422 -0.00011 0.00000 -0.00343 -0.00343 1.12079 D32 -1.64127 -0.00005 0.00000 -0.00406 -0.00406 -1.64533 D33 -0.59314 0.00000 0.00000 0.00011 0.00011 -0.59303 D34 2.92455 0.00005 0.00000 -0.00052 -0.00052 2.92403 D35 3.08575 -0.00001 0.00000 -0.00140 -0.00140 3.08435 D36 0.32026 0.00004 0.00000 -0.00203 -0.00203 0.31823 D37 -1.12058 0.00008 0.00000 -0.00166 -0.00166 -1.12224 D38 0.59511 0.00001 0.00000 -0.00249 -0.00249 0.59262 D39 -3.08546 0.00006 0.00000 -0.00084 -0.00084 -3.08630 D40 1.64497 0.00002 0.00000 -0.00107 -0.00107 1.64390 D41 -2.92251 -0.00005 0.00000 -0.00191 -0.00191 -2.92442 D42 -0.31991 0.00000 0.00000 -0.00025 -0.00025 -0.32016 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.011391 0.001800 NO RMS Displacement 0.003430 0.001200 NO Predicted change in Energy=-2.580071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888390 -2.253918 1.420051 2 6 0 -0.590189 -0.942813 1.785108 3 6 0 -0.672535 0.117461 0.885207 4 6 0 0.874552 -0.361855 -0.613227 5 6 0 1.411320 -1.562820 -0.154171 6 6 0 0.656469 -2.731739 -0.079802 7 1 0 -0.757590 -3.056825 2.140985 8 1 0 0.040105 -0.801664 2.664522 9 1 0 2.302826 -1.503870 0.472279 10 1 0 -0.110799 -2.908337 -0.829071 11 1 0 1.098305 -3.635227 0.332480 12 1 0 -1.669708 -2.431840 0.685878 13 1 0 -0.379160 1.115598 1.200114 14 1 0 -1.439045 0.096238 0.115018 15 1 0 0.121148 -0.388920 -1.396095 16 1 0 1.482282 0.539313 -0.605205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393265 0.000000 3 C 2.440510 1.393120 0.000000 4 C 3.289694 2.869667 2.206474 0.000000 5 C 2.871317 2.855040 2.871603 1.393258 0.000000 6 C 2.205552 2.869198 3.288683 2.438945 1.393451 7 H 1.086975 2.150283 3.414719 4.184785 3.493417 8 H 2.125995 1.091129 2.125702 3.410773 3.225619 9 H 3.412434 3.226119 3.413503 2.126614 1.091191 10 H 2.468088 3.305606 3.522747 2.738991 2.140736 11 H 2.652882 3.494315 4.186174 3.414585 2.151669 12 H 1.086795 2.142631 2.744635 3.527856 3.309625 13 H 3.414868 2.150304 1.086974 2.653840 3.494829 14 H 2.744005 2.142285 1.086821 2.468384 3.309006 15 H 3.525346 3.306486 2.467933 1.086845 2.141252 16 H 4.186154 3.493627 2.653775 1.086970 2.151146 6 7 8 9 10 6 C 0.000000 7 H 2.652760 0.000000 8 H 3.411217 2.448705 0.000000 9 H 2.126723 3.816071 3.227837 0.000000 10 H 1.086872 3.043290 4.082405 3.080848 0.000000 11 H 1.086962 2.655105 3.819330 2.452162 1.827430 12 H 2.467246 1.827540 3.081553 4.085069 2.225380 13 H 4.184819 4.293897 2.448707 3.818954 4.514605 14 H 3.525137 3.809295 3.081247 4.085288 3.418042 15 H 2.740073 4.516728 4.082344 3.081178 2.592832 16 H 3.414352 5.048840 3.816963 2.451298 3.804512 11 12 13 14 15 11 H 0.000000 12 H 3.038903 0.000000 13 H 5.050349 3.809759 0.000000 14 H 4.517662 2.601974 1.827534 0.000000 15 H 3.805433 3.422762 3.042069 2.225543 0.000000 16 H 4.295751 4.519921 2.656360 3.041247 1.827514 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 1.104280 1.219537 -0.176450 2 6 0 1.426918 -0.001355 0.412203 3 6 0 1.102358 -1.220972 -0.177694 4 6 0 -1.104114 -1.218716 -0.176774 5 6 0 -1.428120 0.001312 0.412904 6 6 0 -1.101271 1.220227 -0.177961 7 1 0 1.328908 2.145683 0.346341 8 1 0 1.613309 -0.002223 1.487294 9 1 0 -1.614525 0.002068 1.488055 10 1 0 -1.110867 1.296041 -1.262143 11 1 0 -1.326186 2.149309 0.339441 12 1 0 1.114506 1.301173 -1.260127 13 1 0 1.326609 -2.148213 0.343312 14 1 0 1.111617 -1.300799 -1.261540 15 1 0 -1.113922 -1.296790 -1.260767 16 1 0 -1.329751 -2.146439 0.342768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428991 3.5693484 2.2819141 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 225.1801285188 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000011 0.000124 0.001866 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) = -234.543077025 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000270881 -0.000074801 -0.000037598 2 6 -0.000449875 0.000125396 0.000152099 3 6 0.000096100 -0.000000173 0.000061653 4 6 0.000118616 -0.000037323 -0.000057338 5 6 -0.000012826 -0.000080289 -0.000102644 6 6 0.000036320 0.000061269 -0.000116147 7 1 -0.000049178 0.000000004 0.000006700 8 1 0.000057900 -0.000040432 -0.000063955 9 1 -0.000068944 0.000012414 -0.000019994 10 1 -0.000020670 -0.000074594 0.000037553 11 1 0.000060016 0.000053702 0.000053354 12 1 -0.000046285 0.000084178 0.000028061 13 1 0.000002652 0.000001146 -0.000010907 14 1 -0.000023304 -0.000044488 0.000029675 15 1 0.000000684 0.000033561 0.000005405 16 1 0.000027914 -0.000019570 0.000034082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449875 RMS 0.000095714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144835 RMS 0.000039042 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08292 0.00267 0.00786 0.00850 0.01378 Eigenvalues --- 0.01545 0.02212 0.02854 0.03716 0.03773 Eigenvalues --- 0.04127 0.04398 0.04892 0.04967 0.05222 Eigenvalues --- 0.05556 0.05804 0.06119 0.06352 0.06494 Eigenvalues --- 0.06874 0.08002 0.08451 0.10731 0.11417 Eigenvalues --- 0.12435 0.14095 0.18587 0.32184 0.35243 Eigenvalues --- 0.37240 0.37372 0.37477 0.37560 0.37796 Eigenvalues --- 0.37902 0.37939 0.38053 0.38173 0.39800 Eigenvalues --- 0.41778 0.467501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.59554 -0.59041 -0.15619 0.15165 -0.14226 D35 R1 D36 D42 A10 1 -0.13957 0.13385 -0.13123 -0.12714 -0.11922 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06443 0.13385 0.00003 -0.08292 2 R2 -0.58043 -0.59041 0.00002 0.00267 3 R3 0.00417 -0.00191 0.00005 0.00786 4 R4 0.00346 -0.00066 -0.00004 0.00850 5 R5 -0.06442 -0.14226 0.00002 0.01378 6 R6 -0.00001 0.00748 -0.00002 0.01545 7 R7 0.58057 0.59554 0.00000 0.02212 8 R8 -0.00418 0.00046 -0.00002 0.02854 9 R9 -0.00347 0.00108 0.00005 0.03716 10 R10 -0.06437 -0.15619 -0.00002 0.03773 11 R11 -0.00347 -0.00011 0.00000 0.04127 12 R12 -0.00417 0.00045 -0.00001 0.04398 13 R13 0.06438 0.15165 0.00002 0.04892 14 R14 0.00000 0.00586 0.00001 0.04967 15 R15 0.00346 -0.00078 0.00002 0.05222 16 R16 0.00417 -0.00233 -0.00003 0.05556 17 A1 0.10741 0.09875 -0.00001 0.05804 18 A2 -0.04724 -0.02587 -0.00002 0.06119 19 A3 -0.01949 -0.02299 -0.00002 0.06352 20 A4 0.04671 -0.02649 -0.00001 0.06494 21 A5 0.00853 0.03462 0.00000 0.06874 22 A6 -0.01806 -0.00707 -0.00004 0.08002 23 A7 -0.00008 0.00593 -0.00005 0.08451 24 A8 -0.00950 0.00484 0.00003 0.10731 25 A9 0.00957 -0.00288 0.00030 0.11417 26 A10 -0.10761 -0.11922 -0.00005 0.12435 27 A11 0.04734 0.03946 0.00005 0.14095 28 A12 0.01943 0.03434 0.00006 0.18587 29 A13 -0.04671 0.02065 0.00002 0.32184 30 A14 -0.00831 -0.03909 -0.00002 0.35243 31 A15 0.01809 -0.00232 0.00000 0.37240 32 A16 -0.10752 -0.08354 -0.00006 0.37372 33 A17 -0.00862 -0.03360 0.00000 0.37477 34 A18 -0.04653 -0.03361 -0.00003 0.37560 35 A19 0.01958 0.03562 0.00000 0.37796 36 A20 0.04742 0.04406 0.00002 0.37902 37 A21 0.01815 -0.00210 0.00001 0.37939 38 A22 0.00010 -0.01441 0.00001 0.38053 39 A23 0.00950 0.00301 0.00000 0.38173 40 A24 -0.00955 0.00799 -0.00006 0.39800 41 A25 0.10746 0.10853 -0.00001 0.41778 42 A26 0.00871 0.06361 -0.00009 0.46750 43 A27 0.04654 0.01909 0.000001000.00000 44 A28 -0.01963 -0.05673 0.000001000.00000 45 A29 -0.04756 -0.04001 0.000001000.00000 46 A30 -0.01822 -0.00260 0.000001000.00000 47 D1 0.05365 0.06644 0.000001000.00000 48 D2 0.05177 0.04312 0.000001000.00000 49 D3 0.16570 0.09115 0.000001000.00000 50 D4 0.16382 0.06783 0.000001000.00000 51 D5 -0.01408 -0.02601 0.000001000.00000 52 D6 -0.01596 -0.04933 0.000001000.00000 53 D7 -0.00003 -0.00169 0.000001000.00000 54 D8 0.00188 0.02307 0.000001000.00000 55 D9 0.01343 0.00851 0.000001000.00000 56 D10 -0.01344 -0.00315 0.000001000.00000 57 D11 -0.01153 0.02161 0.000001000.00000 58 D12 0.00002 0.00705 0.000001000.00000 59 D13 -0.00198 -0.00123 0.000001000.00000 60 D14 -0.00007 0.02353 0.000001000.00000 61 D15 0.01148 0.00897 0.000001000.00000 62 D16 0.05324 0.04261 0.000001000.00000 63 D17 0.16543 0.08262 0.000001000.00000 64 D18 -0.01432 -0.06362 0.000001000.00000 65 D19 0.05129 0.06748 0.000001000.00000 66 D20 0.16348 0.10749 0.000001000.00000 67 D21 -0.01627 -0.03875 0.000001000.00000 68 D22 -0.00007 -0.00871 0.000001000.00000 69 D23 0.00192 0.00645 0.000001000.00000 70 D24 0.01347 -0.00734 0.000001000.00000 71 D25 -0.01349 -0.00631 0.000001000.00000 72 D26 -0.01149 0.00885 0.000001000.00000 73 D27 0.00006 -0.00494 0.000001000.00000 74 D28 -0.00197 -0.01574 0.000001000.00000 75 D29 0.00002 -0.00058 0.000001000.00000 76 D30 0.01157 -0.01437 0.000001000.00000 77 D31 -0.05338 -0.05922 0.000001000.00000 78 D32 -0.05162 -0.05088 0.000001000.00000 79 D33 0.01417 0.01862 0.000001000.00000 80 D34 0.01593 0.02696 0.000001000.00000 81 D35 -0.16552 -0.13957 0.000001000.00000 82 D36 -0.16376 -0.13123 0.000001000.00000 83 D37 -0.05349 -0.03557 0.000001000.00000 84 D38 0.01397 0.08567 0.000001000.00000 85 D39 -0.16565 -0.11779 0.000001000.00000 86 D40 -0.05139 -0.04492 0.000001000.00000 87 D41 0.01607 0.07632 0.000001000.00000 88 D42 -0.16355 -0.12714 0.000001000.00000 RFO step: Lambda0=1.379736129D-08 Lambda=-1.67704535D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105576 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00001 0.00000 0.00007 0.00007 2.63296 R2 4.16789 0.00008 0.00000 0.00130 0.00130 4.16919 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05375 0.00000 0.00000 0.00003 0.00003 2.05377 R5 2.63262 -0.00005 0.00000 -0.00006 -0.00006 2.63256 R6 2.06194 -0.00002 0.00000 -0.00002 -0.00002 2.06191 R7 4.16963 0.00014 0.00000 0.00105 0.00105 4.17068 R8 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05407 R9 2.05379 0.00000 0.00000 0.00002 0.00002 2.05381 R10 2.63288 -0.00005 0.00000 -0.00002 -0.00002 2.63286 R11 2.05384 -0.00001 0.00000 -0.00003 -0.00003 2.05381 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63324 -0.00007 0.00000 -0.00020 -0.00020 2.63304 R14 2.06205 -0.00007 0.00000 -0.00012 -0.00012 2.06193 R15 2.05389 0.00000 0.00000 -0.00002 -0.00002 2.05388 R16 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 A1 1.80507 0.00005 0.00000 0.00044 0.00044 1.80551 A2 2.08928 -0.00002 0.00000 0.00018 0.00018 2.08946 A3 2.07708 -0.00003 0.00000 -0.00066 -0.00066 2.07642 A4 1.77902 0.00003 0.00000 0.00016 0.00016 1.77917 A5 1.57950 0.00001 0.00000 0.00024 0.00024 1.57974 A6 1.99724 0.00002 0.00000 0.00002 0.00002 1.99725 A7 2.13447 0.00003 0.00000 -0.00053 -0.00053 2.13394 A8 2.04490 -0.00005 0.00000 -0.00001 -0.00001 2.04489 A9 2.04464 -0.00001 0.00000 0.00015 0.00015 2.04479 A10 1.80483 0.00002 0.00000 0.00022 0.00022 1.80505 A11 2.08953 -0.00001 0.00000 0.00048 0.00048 2.09001 A12 2.07670 -0.00001 0.00000 -0.00064 -0.00064 2.07606 A13 1.77928 0.00001 0.00000 -0.00013 -0.00013 1.77916 A14 1.57981 -0.00001 0.00000 -0.00001 -0.00001 1.57980 A15 1.99719 0.00002 0.00000 0.00008 0.00008 1.99727 A16 1.80660 0.00000 0.00000 -0.00003 -0.00003 1.80657 A17 1.57933 -0.00002 0.00000 -0.00048 -0.00048 1.57885 A18 1.77921 0.00002 0.00000 0.00034 0.00034 1.77955 A19 2.07479 0.00001 0.00000 0.00053 0.00053 2.07532 A20 2.09071 -0.00001 0.00000 -0.00043 -0.00043 2.09028 A21 1.99713 0.00001 0.00000 0.00001 0.00001 1.99714 A22 2.13172 0.00006 0.00000 0.00117 0.00116 2.13289 A23 2.04581 -0.00005 0.00000 -0.00054 -0.00054 2.04526 A24 2.04571 -0.00003 0.00000 -0.00069 -0.00069 2.04502 A25 1.80698 0.00000 0.00000 -0.00034 -0.00034 1.80664 A26 1.58033 -0.00003 0.00000 -0.00062 -0.00062 1.57971 A27 1.77916 0.00001 0.00000 0.00054 0.00054 1.77970 A28 2.07365 0.00005 0.00000 0.00092 0.00092 2.07456 A29 2.09130 -0.00004 0.00000 -0.00072 -0.00072 2.09057 A30 1.99696 0.00001 0.00000 0.00008 0.00008 1.99704 D1 1.12163 -0.00008 0.00000 -0.00030 -0.00030 1.12133 D2 -1.64658 0.00002 0.00000 0.00086 0.00086 -1.64572 D3 3.08313 -0.00003 0.00000 0.00031 0.00031 3.08344 D4 0.31493 0.00007 0.00000 0.00146 0.00146 0.31639 D5 -0.59222 -0.00011 0.00000 -0.00064 -0.00063 -0.59285 D6 2.92276 -0.00001 0.00000 0.00052 0.00052 2.92328 D7 0.00233 0.00001 0.00000 0.00005 0.00005 0.00239 D8 -2.08976 -0.00003 0.00000 -0.00067 -0.00067 -2.09043 D9 2.18416 -0.00003 0.00000 -0.00066 -0.00066 2.18350 D10 -2.17637 0.00000 0.00000 -0.00041 -0.00041 -2.17678 D11 2.01472 -0.00004 0.00000 -0.00113 -0.00113 2.01359 D12 0.00545 -0.00004 0.00000 -0.00112 -0.00112 0.00433 D13 2.09747 -0.00002 0.00000 -0.00050 -0.00050 2.09698 D14 0.00538 -0.00006 0.00000 -0.00122 -0.00122 0.00416 D15 -2.00388 -0.00006 0.00000 -0.00121 -0.00121 -2.00510 D16 -1.12277 0.00009 0.00000 -0.00059 -0.00059 -1.12336 D17 -3.08456 0.00007 0.00000 -0.00083 -0.00083 -3.08539 D18 0.59118 0.00008 0.00000 -0.00068 -0.00068 0.59050 D19 1.64549 -0.00002 0.00000 -0.00178 -0.00178 1.64372 D20 -0.31630 -0.00004 0.00000 -0.00201 -0.00201 -0.31831 D21 -2.92375 -0.00002 0.00000 -0.00186 -0.00186 -2.92561 D22 0.00025 0.00001 0.00000 0.00199 0.00199 0.00224 D23 2.09319 0.00002 0.00000 0.00240 0.00240 2.09559 D24 -2.18079 0.00002 0.00000 0.00234 0.00234 -2.17845 D25 2.17924 0.00001 0.00000 0.00256 0.00256 2.18181 D26 -2.01100 0.00002 0.00000 0.00297 0.00297 -2.00803 D27 -0.00179 0.00002 0.00000 0.00291 0.00291 0.00112 D28 -2.09455 0.00003 0.00000 0.00263 0.00263 -2.09192 D29 -0.00160 0.00003 0.00000 0.00304 0.00304 0.00143 D30 2.00761 0.00003 0.00000 0.00297 0.00297 2.01058 D31 1.12079 -0.00004 0.00000 -0.00125 -0.00125 1.11954 D32 -1.64533 -0.00001 0.00000 -0.00087 -0.00087 -1.64621 D33 -0.59303 -0.00002 0.00000 -0.00083 -0.00083 -0.59386 D34 2.92403 0.00001 0.00000 -0.00046 -0.00046 2.92358 D35 3.08435 -0.00002 0.00000 -0.00106 -0.00106 3.08329 D36 0.31823 0.00001 0.00000 -0.00068 -0.00068 0.31755 D37 -1.12224 0.00003 0.00000 0.00041 0.00041 -1.12183 D38 0.59262 0.00001 0.00000 -0.00024 -0.00024 0.59238 D39 -3.08630 0.00004 0.00000 0.00034 0.00034 -3.08597 D40 1.64390 0.00000 0.00000 0.00006 0.00006 1.64396 D41 -2.92442 -0.00002 0.00000 -0.00058 -0.00058 -2.92501 D42 -0.32016 0.00000 0.00000 -0.00001 -0.00001 -0.32017 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004147 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-8.317070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888286 -2.253722 1.420489 2 6 0 -0.590352 -0.942514 1.785541 3 6 0 -0.673099 0.117236 0.885104 4 6 0 0.875214 -0.361418 -0.613093 5 6 0 1.411007 -1.563133 -0.154890 6 6 0 0.656433 -2.732091 -0.080343 7 1 0 -0.757680 -3.056681 2.141399 8 1 0 0.040794 -0.801258 2.664311 9 1 0 2.302511 -1.504761 0.471504 10 1 0 -0.111645 -2.909379 -0.828607 11 1 0 1.099232 -3.635148 0.331867 12 1 0 -1.670077 -2.431146 0.686676 13 1 0 -0.380897 1.115956 1.199228 14 1 0 -1.439461 0.094427 0.114802 15 1 0 0.122066 -0.386725 -1.396242 16 1 0 1.483831 0.539137 -0.603677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.440161 1.393090 0.000000 4 C 3.290320 2.870366 2.207030 0.000000 5 C 2.871495 2.855850 2.872060 1.393249 0.000000 6 C 2.206238 2.870293 3.289135 2.439627 1.393343 7 H 1.086973 2.150427 3.414553 4.185452 3.493828 8 H 2.126014 1.091116 2.125758 3.410439 3.225807 9 H 3.412141 3.226681 3.414117 2.126208 1.091126 10 H 2.468094 3.306280 3.523128 2.740883 2.141201 11 H 2.653990 3.495445 4.186599 3.414738 2.151135 12 H 1.086811 2.142274 2.743645 3.528694 3.309798 13 H 3.414840 2.150565 1.086967 2.654234 3.496008 14 H 2.742703 2.141869 1.086829 2.468876 3.308385 15 H 3.527104 3.307595 2.467956 1.086828 2.141555 16 H 4.186198 3.493692 2.654585 1.086970 2.150872 6 7 8 9 10 6 C 0.000000 7 H 2.653528 0.000000 8 H 3.411781 2.449067 0.000000 9 H 2.126135 3.815990 3.227799 0.000000 10 H 1.086864 3.043024 4.082632 3.080810 0.000000 11 H 1.086968 2.656530 3.819884 2.450699 1.827474 12 H 2.468103 1.827561 3.081339 4.084844 2.225647 13 H 4.185788 4.294246 2.449489 3.820788 4.515300 14 H 3.524210 3.808071 3.081137 4.084972 3.417012 15 H 2.741875 4.518575 4.082466 3.081042 2.596269 16 H 3.414587 5.048735 3.815594 2.450259 3.806363 11 12 13 14 15 11 H 0.000000 12 H 3.040490 0.000000 13 H 5.051344 3.808756 0.000000 14 H 4.516836 2.599758 1.827583 0.000000 15 H 3.807028 3.424906 3.040968 2.225562 0.000000 16 H 4.295092 4.520479 2.657141 3.042962 1.827508 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 1.104339 1.219637 -0.175978 2 6 0 1.427394 -0.001291 0.412467 3 6 0 1.102847 -1.220522 -0.178165 4 6 0 -1.104182 -1.219347 -0.176143 5 6 0 -1.428454 0.001242 0.412203 6 6 0 -1.101898 1.220278 -0.178319 7 1 0 1.328918 2.145873 0.346673 8 1 0 1.612777 -0.002469 1.487718 9 1 0 -1.615018 0.002493 1.487261 10 1 0 -1.110409 1.297075 -1.262433 11 1 0 -1.327602 2.148791 0.339775 12 1 0 1.115232 1.300933 -1.259689 13 1 0 1.327673 -2.148370 0.341498 14 1 0 1.111593 -1.298821 -1.262134 15 1 0 -1.113969 -1.299191 -1.259990 16 1 0 -1.329464 -2.146298 0.344926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427105 3.5678281 2.2811053 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 225.1613862508 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000029 -0.000088 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) = -234.543078122 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.000194572 -0.000047169 -0.000011263 2 6 -0.000271141 0.000044047 0.000076495 3 6 0.000054832 0.000005698 0.000033478 4 6 0.000052848 -0.000043278 -0.000061860 5 6 0.000004968 -0.000001995 -0.000035078 6 6 -0.000036656 0.000028210 -0.000094756 7 1 -0.000023976 -0.000003243 -0.000000997 8 1 0.000016181 -0.000015255 -0.000022134 9 1 -0.000010196 0.000014921 -0.000004152 10 1 0.000004427 -0.000047024 0.000009352 11 1 0.000014642 0.000035367 0.000059369 12 1 -0.000020593 0.000043756 0.000011543 13 1 0.000029572 -0.000008319 -0.000007444 14 1 -0.000021676 -0.000008993 0.000024031 15 1 -0.000004493 0.000015427 0.000000599 16 1 0.000016688 -0.000012150 0.000022815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271141 RMS 0.000058019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086767 RMS 0.000022133 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08244 0.00336 0.00745 0.00833 0.01380 Eigenvalues --- 0.01596 0.02246 0.02890 0.03632 0.03806 Eigenvalues --- 0.04270 0.04634 0.04848 0.04976 0.05210 Eigenvalues --- 0.05555 0.05796 0.06126 0.06353 0.06490 Eigenvalues --- 0.06882 0.07958 0.08408 0.10255 0.10742 Eigenvalues --- 0.12435 0.14090 0.18553 0.32192 0.35243 Eigenvalues --- 0.37240 0.37346 0.37477 0.37558 0.37796 Eigenvalues --- 0.37901 0.37939 0.38053 0.38173 0.39798 Eigenvalues --- 0.41798 0.467141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 D35 1 0.60432 -0.58121 -0.15600 0.15103 -0.14339 R5 D36 R1 D42 A10 1 -0.14232 -0.13429 0.13396 -0.12802 -0.11855 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06441 0.13396 0.00004 -0.08244 2 R2 -0.58045 -0.58121 0.00000 0.00336 3 R3 0.00417 -0.00189 -0.00004 0.00745 4 R4 0.00346 -0.00057 0.00000 0.00833 5 R5 -0.06437 -0.14232 -0.00001 0.01380 6 R6 -0.00001 0.00734 -0.00001 0.01596 7 R7 0.58058 0.60432 0.00000 0.02246 8 R8 -0.00418 0.00041 0.00001 0.02890 9 R9 -0.00347 0.00108 0.00003 0.03632 10 R10 -0.06441 -0.15600 0.00001 0.03806 11 R11 -0.00347 -0.00029 -0.00002 0.04270 12 R12 -0.00417 0.00044 0.00002 0.04634 13 R13 0.06440 0.15103 0.00002 0.04848 14 R14 0.00000 0.00574 0.00001 0.04976 15 R15 0.00346 -0.00080 0.00003 0.05210 16 R16 0.00417 -0.00229 -0.00001 0.05555 17 A1 0.10740 0.09967 0.00001 0.05796 18 A2 -0.04726 -0.02571 0.00000 0.06126 19 A3 -0.01959 -0.02502 0.00000 0.06353 20 A4 0.04668 -0.02484 -0.00001 0.06490 21 A5 0.00860 0.03528 0.00001 0.06882 22 A6 -0.01811 -0.00700 -0.00004 0.07958 23 A7 -0.00014 0.00455 -0.00003 0.08408 24 A8 -0.00947 0.00441 0.00017 0.10255 25 A9 0.00959 -0.00245 -0.00002 0.10742 26 A10 -0.10758 -0.11855 -0.00003 0.12435 27 A11 0.04735 0.04141 0.00000 0.14090 28 A12 0.01944 0.03163 0.00002 0.18553 29 A13 -0.04668 0.02187 0.00000 0.32192 30 A14 -0.00837 -0.04072 0.00001 0.35243 31 A15 0.01810 -0.00188 0.00000 0.37240 32 A16 -0.10756 -0.08314 -0.00002 0.37346 33 A17 -0.00854 -0.03923 0.00000 0.37477 34 A18 -0.04658 -0.02987 -0.00001 0.37558 35 A19 0.01955 0.03825 0.00000 0.37796 36 A20 0.04744 0.04203 0.00000 0.37901 37 A21 0.01812 -0.00196 0.00001 0.37939 38 A22 0.00016 -0.00927 0.00000 0.38053 39 A23 0.00945 0.00029 0.00000 0.38173 40 A24 -0.00955 0.00553 -0.00001 0.39798 41 A25 0.10748 0.10858 0.00002 0.41798 42 A26 0.00859 0.05825 -0.00004 0.46714 43 A27 0.04664 0.02249 0.000001000.00000 44 A28 -0.01954 -0.05387 0.000001000.00000 45 A29 -0.04759 -0.04137 0.000001000.00000 46 A30 -0.01818 -0.00305 0.000001000.00000 47 D1 0.05366 0.06543 0.000001000.00000 48 D2 0.05177 0.04629 0.000001000.00000 49 D3 0.16571 0.09298 0.000001000.00000 50 D4 0.16381 0.07384 0.000001000.00000 51 D5 -0.01404 -0.02761 0.000001000.00000 52 D6 -0.01593 -0.04675 0.000001000.00000 53 D7 0.00003 -0.00114 0.000001000.00000 54 D8 0.00195 0.02226 0.000001000.00000 55 D9 0.01350 0.00906 0.000001000.00000 56 D10 -0.01344 -0.00393 0.000001000.00000 57 D11 -0.01152 0.01947 0.000001000.00000 58 D12 0.00003 0.00627 0.000001000.00000 59 D13 -0.00196 -0.00241 0.000001000.00000 60 D14 -0.00004 0.02099 0.000001000.00000 61 D15 0.01151 0.00779 0.000001000.00000 62 D16 0.05323 0.03908 0.000001000.00000 63 D17 0.16545 0.07618 0.000001000.00000 64 D18 -0.01429 -0.06944 0.000001000.00000 65 D19 0.05128 0.05960 0.000001000.00000 66 D20 0.16350 0.09670 0.000001000.00000 67 D21 -0.01624 -0.04892 0.000001000.00000 68 D22 -0.00008 0.00061 0.000001000.00000 69 D23 0.00194 0.01701 0.000001000.00000 70 D24 0.01350 0.00243 0.000001000.00000 71 D25 -0.01351 0.00597 0.000001000.00000 72 D26 -0.01149 0.02237 0.000001000.00000 73 D27 0.00007 0.00780 0.000001000.00000 74 D28 -0.00199 -0.00326 0.000001000.00000 75 D29 0.00003 0.01314 0.000001000.00000 76 D30 0.01159 -0.00144 0.000001000.00000 77 D31 -0.05334 -0.06706 0.000001000.00000 78 D32 -0.05158 -0.05797 0.000001000.00000 79 D33 0.01421 0.01643 0.000001000.00000 80 D34 0.01597 0.02552 0.000001000.00000 81 D35 -0.16550 -0.14339 0.000001000.00000 82 D36 -0.16373 -0.13429 0.000001000.00000 83 D37 -0.05343 -0.03214 0.000001000.00000 84 D38 0.01405 0.08385 0.000001000.00000 85 D39 -0.16559 -0.11787 0.000001000.00000 86 D40 -0.05135 -0.04229 0.000001000.00000 87 D41 0.01613 0.07370 0.000001000.00000 88 D42 -0.16351 -0.12802 0.000001000.00000 RFO step: Lambda0=2.425128681D-08 Lambda=-6.52959061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056675 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00002 0.00000 -0.00004 -0.00004 2.63292 R2 4.16919 0.00002 0.00000 0.00045 0.00045 4.16964 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05377 0.00000 0.00000 0.00003 0.00003 2.05380 R5 2.63256 -0.00001 0.00000 0.00012 0.00012 2.63267 R6 2.06191 -0.00001 0.00000 -0.00001 -0.00001 2.06190 R7 4.17068 0.00009 0.00000 0.00011 0.00011 4.17079 R8 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R9 2.05381 0.00000 0.00000 0.00001 0.00001 2.05382 R10 2.63286 -0.00004 0.00000 0.00004 0.00004 2.63290 R11 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R12 2.05408 0.00000 0.00000 0.00001 0.00001 2.05408 R13 2.63304 -0.00001 0.00000 -0.00006 -0.00006 2.63298 R14 2.06193 -0.00001 0.00000 0.00000 0.00000 2.06193 R15 2.05388 0.00000 0.00000 -0.00002 -0.00002 2.05385 R16 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 A1 1.80551 0.00002 0.00000 0.00029 0.00029 1.80580 A2 2.08946 -0.00001 0.00000 0.00026 0.00026 2.08973 A3 2.07642 -0.00002 0.00000 -0.00051 -0.00051 2.07592 A4 1.77917 0.00002 0.00000 0.00016 0.00016 1.77934 A5 1.57974 -0.00001 0.00000 0.00002 0.00002 1.57976 A6 1.99725 0.00001 0.00000 -0.00003 -0.00003 1.99722 A7 2.13394 0.00002 0.00000 -0.00041 -0.00041 2.13353 A8 2.04489 -0.00003 0.00000 0.00001 0.00001 2.04491 A9 2.04479 -0.00001 0.00000 0.00008 0.00008 2.04487 A10 1.80505 0.00002 0.00000 0.00046 0.00046 1.80551 A11 2.09001 0.00000 0.00000 0.00018 0.00018 2.09019 A12 2.07606 -0.00001 0.00000 -0.00040 -0.00040 2.07566 A13 1.77916 -0.00001 0.00000 -0.00027 -0.00027 1.77889 A14 1.57980 0.00000 0.00000 0.00014 0.00014 1.57993 A15 1.99727 0.00001 0.00000 0.00002 0.00002 1.99730 A16 1.80657 -0.00001 0.00000 -0.00018 -0.00018 1.80639 A17 1.57885 0.00000 0.00000 -0.00016 -0.00016 1.57868 A18 1.77955 0.00001 0.00000 0.00034 0.00034 1.77989 A19 2.07532 0.00002 0.00000 0.00052 0.00052 2.07584 A20 2.09028 -0.00002 0.00000 -0.00052 -0.00052 2.08976 A21 1.99714 0.00000 0.00000 0.00005 0.00005 1.99719 A22 2.13289 0.00002 0.00000 0.00065 0.00065 2.13353 A23 2.04526 -0.00003 0.00000 -0.00050 -0.00050 2.04476 A24 2.04502 0.00000 0.00000 -0.00022 -0.00022 2.04479 A25 1.80664 0.00001 0.00000 -0.00012 -0.00012 1.80652 A26 1.57971 0.00000 0.00000 0.00000 0.00000 1.57970 A27 1.77970 -0.00003 0.00000 -0.00050 -0.00050 1.77920 A28 2.07456 0.00002 0.00000 0.00060 0.00060 2.07517 A29 2.09057 -0.00002 0.00000 -0.00027 -0.00027 2.09030 A30 1.99704 0.00000 0.00000 0.00002 0.00002 1.99706 D1 1.12133 -0.00006 0.00000 -0.00016 -0.00016 1.12117 D2 -1.64572 0.00000 0.00000 0.00078 0.00078 -1.64494 D3 3.08344 -0.00002 0.00000 0.00038 0.00038 3.08383 D4 0.31639 0.00003 0.00000 0.00133 0.00133 0.31772 D5 -0.59285 -0.00006 0.00000 -0.00020 -0.00020 -0.59305 D6 2.92328 0.00000 0.00000 0.00074 0.00074 2.92402 D7 0.00239 0.00001 0.00000 -0.00069 -0.00069 0.00170 D8 -2.09043 -0.00002 0.00000 -0.00130 -0.00130 -2.09173 D9 2.18350 -0.00002 0.00000 -0.00127 -0.00127 2.18223 D10 -2.17678 0.00000 0.00000 -0.00118 -0.00118 -2.17796 D11 2.01359 -0.00002 0.00000 -0.00178 -0.00178 2.01181 D12 0.00433 -0.00003 0.00000 -0.00175 -0.00175 0.00258 D13 2.09698 -0.00001 0.00000 -0.00117 -0.00117 2.09581 D14 0.00416 -0.00003 0.00000 -0.00177 -0.00177 0.00239 D15 -2.00510 -0.00003 0.00000 -0.00174 -0.00174 -2.00684 D16 -1.12336 0.00006 0.00000 0.00026 0.00026 -1.12310 D17 -3.08539 0.00005 0.00000 0.00018 0.00018 -3.08521 D18 0.59050 0.00006 0.00000 0.00057 0.00057 0.59107 D19 1.64372 0.00000 0.00000 -0.00069 -0.00069 1.64302 D20 -0.31831 -0.00001 0.00000 -0.00078 -0.00078 -0.31909 D21 -2.92561 0.00000 0.00000 -0.00038 -0.00038 -2.92600 D22 0.00224 -0.00001 0.00000 0.00033 0.00032 0.00256 D23 2.09559 0.00000 0.00000 0.00079 0.00079 2.09638 D24 -2.17845 0.00001 0.00000 0.00083 0.00083 -2.17762 D25 2.18181 -0.00001 0.00000 0.00060 0.00060 2.18241 D26 -2.00803 0.00000 0.00000 0.00106 0.00106 -2.00696 D27 0.00112 0.00001 0.00000 0.00111 0.00111 0.00223 D28 -2.09192 0.00000 0.00000 0.00063 0.00063 -2.09129 D29 0.00143 0.00001 0.00000 0.00109 0.00109 0.00253 D30 2.01058 0.00002 0.00000 0.00114 0.00114 2.01172 D31 1.11954 -0.00001 0.00000 -0.00032 -0.00032 1.11922 D32 -1.64621 0.00000 0.00000 -0.00003 -0.00003 -1.64624 D33 -0.59386 0.00000 0.00000 -0.00019 -0.00019 -0.59405 D34 2.92358 0.00001 0.00000 0.00011 0.00011 2.92369 D35 3.08329 -0.00001 0.00000 -0.00029 -0.00029 3.08301 D36 0.31755 0.00000 0.00000 0.00001 0.00001 0.31755 D37 -1.12183 0.00000 0.00000 0.00048 0.00048 -1.12135 D38 0.59238 0.00002 0.00000 0.00060 0.00060 0.59298 D39 -3.08597 0.00004 0.00000 0.00133 0.00133 -3.08464 D40 1.64396 -0.00002 0.00000 0.00013 0.00013 1.64410 D41 -2.92501 0.00000 0.00000 0.00025 0.00025 -2.92476 D42 -0.32017 0.00002 0.00000 0.00098 0.00098 -0.31919 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002497 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-3.143471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888322 -2.253654 1.420451 2 6 0 -0.590459 -0.942559 1.785890 3 6 0 -0.673023 0.117079 0.885212 4 6 0 0.875169 -0.361183 -0.613319 5 6 0 1.410752 -1.563119 -0.155381 6 6 0 0.656598 -2.732285 -0.080439 7 1 0 -0.758427 -3.056920 2.141145 8 1 0 0.041134 -0.801535 2.664367 9 1 0 2.302268 -1.504509 0.470971 10 1 0 -0.111497 -2.910700 -0.828399 11 1 0 1.099715 -3.634699 0.332836 12 1 0 -1.670095 -2.430348 0.686421 13 1 0 -0.380858 1.115905 1.199021 14 1 0 -1.439654 0.093969 0.115176 15 1 0 0.121898 -0.385623 -1.396379 16 1 0 1.484393 0.538964 -0.603502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.439920 1.393152 0.000000 4 C 3.290527 2.870935 2.207085 0.000000 5 C 2.871555 2.856304 2.871935 1.393271 0.000000 6 C 2.206476 2.870793 3.289263 2.440053 1.393311 7 H 1.086972 2.150568 3.414518 4.186014 3.494398 8 H 2.125998 1.091109 2.125856 3.410681 3.225964 9 H 3.412126 3.226867 3.413723 2.125909 1.091125 10 H 2.468298 3.307188 3.524091 2.742227 2.141535 11 H 2.653768 3.495092 4.186114 3.414899 2.150941 12 H 1.086825 2.141953 2.742818 3.528334 3.309431 13 H 3.414745 2.150726 1.086964 2.654047 3.495917 14 H 2.742088 2.141684 1.086835 2.469064 3.308165 15 H 3.527693 3.308242 2.467846 1.086829 2.141895 16 H 4.186273 3.494154 2.654939 1.086975 2.150578 6 7 8 9 10 6 C 0.000000 7 H 2.653888 0.000000 8 H 3.411826 2.449453 0.000000 9 H 2.125963 3.816716 3.227676 0.000000 10 H 1.086851 3.042712 4.083049 3.080909 0.000000 11 H 1.086968 2.656408 3.818828 2.450086 1.827478 12 H 2.468348 1.827554 3.081170 4.084516 2.225904 13 H 4.185917 4.294489 2.449876 3.820444 4.516253 14 H 3.524238 3.807457 3.081077 4.084569 3.417949 15 H 2.743068 4.519390 4.082789 3.081058 2.598671 16 H 3.414661 5.049130 3.815613 2.449325 3.807575 11 12 13 14 15 11 H 0.000000 12 H 3.040943 0.000000 13 H 5.050803 3.807992 0.000000 14 H 4.516496 2.598385 1.827600 0.000000 15 H 3.808255 3.424938 3.040304 2.225591 0.000000 16 H 4.294667 4.520123 2.657275 3.043776 1.827541 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 1.104953 1.219020 -0.176083 2 6 0 1.427748 -0.001862 0.412552 3 6 0 1.102231 -1.220898 -0.178093 4 6 0 -1.104853 -1.219079 -0.176159 5 6 0 -1.428553 0.001848 0.411853 6 6 0 -1.101521 1.220971 -0.178152 7 1 0 1.330319 2.145463 0.345859 8 1 0 1.612662 -0.003002 1.487877 9 1 0 -1.615008 0.002957 1.486928 10 1 0 -1.110114 1.298928 -1.262170 11 1 0 -1.326082 2.149178 0.340987 12 1 0 1.115788 1.299546 -1.259866 13 1 0 1.326482 -2.149022 0.341319 14 1 0 1.111148 -1.298834 -1.262094 15 1 0 -1.114441 -1.299738 -1.259949 16 1 0 -1.330787 -2.145484 0.345608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425578 3.5673197 2.2807861 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 225.1537244518 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000012 0.000232 Ang= 0.03 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) = -234.543078519 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 0.000105611 -0.000033434 -0.000018100 2 6 -0.000142950 0.000041973 0.000010778 3 6 0.000038098 0.000004176 0.000041286 4 6 0.000027285 -0.000055423 -0.000040536 5 6 -0.000000115 0.000015993 -0.000008309 6 6 -0.000046691 0.000015812 -0.000043120 7 1 0.000002595 -0.000001943 -0.000003668 8 1 -0.000007099 -0.000000961 0.000002482 9 1 -0.000003680 -0.000000095 -0.000000945 10 1 0.000001957 -0.000019889 0.000001742 11 1 0.000021188 0.000024037 0.000025228 12 1 -0.000012008 0.000016138 0.000009079 13 1 0.000026875 -0.000009697 0.000002011 14 1 -0.000011294 0.000006882 0.000012476 15 1 0.000008474 -0.000007734 -0.000005058 16 1 -0.000008243 0.000004166 0.000014653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142950 RMS 0.000033045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048439 RMS 0.000013624 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08140 0.00276 0.00728 0.00854 0.01403 Eigenvalues --- 0.01784 0.02278 0.02921 0.03478 0.03787 Eigenvalues --- 0.04220 0.04624 0.04870 0.05013 0.05167 Eigenvalues --- 0.05536 0.05781 0.06118 0.06354 0.06489 Eigenvalues --- 0.06893 0.07783 0.08309 0.09158 0.10740 Eigenvalues --- 0.12422 0.14098 0.18539 0.32197 0.35245 Eigenvalues --- 0.37240 0.37340 0.37477 0.37556 0.37796 Eigenvalues --- 0.37900 0.37938 0.38053 0.38173 0.39791 Eigenvalues --- 0.41821 0.466631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 D35 1 0.61101 -0.57489 -0.15551 0.15032 -0.14642 R5 R1 D36 D42 A10 1 -0.14143 0.13470 -0.13339 -0.12023 -0.11442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06438 0.13470 0.00004 -0.08140 2 R2 -0.58048 -0.57489 -0.00002 0.00276 3 R3 0.00417 -0.00187 -0.00001 0.00728 4 R4 0.00347 -0.00016 0.00000 0.00854 5 R5 -0.06436 -0.14143 -0.00001 0.01403 6 R6 -0.00001 0.00729 0.00000 0.01784 7 R7 0.58057 0.61101 -0.00001 0.02278 8 R8 -0.00418 0.00044 -0.00001 0.02921 9 R9 -0.00347 0.00127 0.00003 0.03478 10 R10 -0.06442 -0.15551 0.00000 0.03787 11 R11 -0.00347 -0.00047 -0.00002 0.04220 12 R12 -0.00417 0.00045 0.00002 0.04624 13 R13 0.06441 0.15032 0.00000 0.04870 14 R14 0.00000 0.00557 0.00002 0.05013 15 R15 0.00346 -0.00101 0.00001 0.05167 16 R16 0.00418 -0.00223 -0.00001 0.05536 17 A1 0.10741 0.10428 0.00000 0.05781 18 A2 -0.04732 -0.02329 0.00001 0.06118 19 A3 -0.01961 -0.03101 0.00000 0.06354 20 A4 0.04666 -0.02342 0.00000 0.06489 21 A5 0.00862 0.03715 -0.00001 0.06893 22 A6 -0.01814 -0.00789 -0.00005 0.07783 23 A7 -0.00012 -0.00043 -0.00004 0.08309 24 A8 -0.00947 0.00394 0.00007 0.09158 25 A9 0.00957 -0.00222 0.00000 0.10740 26 A10 -0.10756 -0.11442 -0.00001 0.12422 27 A11 0.04735 0.04328 0.00001 0.14098 28 A12 0.01949 0.02624 0.00001 0.18539 29 A13 -0.04666 0.02106 -0.00001 0.32197 30 A14 -0.00842 -0.03781 0.00001 0.35245 31 A15 0.01811 -0.00174 0.00000 0.37240 32 A16 -0.10753 -0.08459 0.00000 0.37340 33 A17 -0.00850 -0.04471 0.00000 0.37477 34 A18 -0.04665 -0.02573 -0.00001 0.37556 35 A19 0.01952 0.04360 0.00000 0.37796 36 A20 0.04745 0.03798 0.00001 0.37900 37 A21 0.01812 -0.00163 0.00000 0.37938 38 A22 0.00013 -0.00064 0.00000 0.38053 39 A23 0.00945 -0.00481 0.00000 0.38173 40 A24 -0.00953 0.00105 -0.00003 0.39791 41 A25 0.10752 0.10692 0.00000 0.41821 42 A26 0.00849 0.05469 -0.00003 0.46663 43 A27 0.04668 0.02086 0.000001000.00000 44 A28 -0.01951 -0.04649 0.000001000.00000 45 A29 -0.04753 -0.04468 0.000001000.00000 46 A30 -0.01815 -0.00319 0.000001000.00000 47 D1 0.05361 0.06427 0.000001000.00000 48 D2 0.05174 0.06079 0.000001000.00000 49 D3 0.16567 0.09814 0.000001000.00000 50 D4 0.16380 0.09466 0.000001000.00000 51 D5 -0.01404 -0.03172 0.000001000.00000 52 D6 -0.01591 -0.03519 0.000001000.00000 53 D7 0.00006 -0.00951 0.000001000.00000 54 D8 0.00196 0.00746 0.000001000.00000 55 D9 0.01351 -0.00454 0.000001000.00000 56 D10 -0.01344 -0.01762 0.000001000.00000 57 D11 -0.01154 -0.00064 0.000001000.00000 58 D12 0.00001 -0.01264 0.000001000.00000 59 D13 -0.00194 -0.01579 0.000001000.00000 60 D14 -0.00004 0.00119 0.000001000.00000 61 D15 0.01151 -0.01081 0.000001000.00000 62 D16 0.05327 0.04198 0.000001000.00000 63 D17 0.16549 0.07623 0.000001000.00000 64 D18 -0.01424 -0.06230 0.000001000.00000 65 D19 0.05129 0.04670 0.000001000.00000 66 D20 0.16351 0.08095 0.000001000.00000 67 D21 -0.01622 -0.05758 0.000001000.00000 68 D22 -0.00007 0.00607 0.000001000.00000 69 D23 0.00196 0.02629 0.000001000.00000 70 D24 0.01351 0.01119 0.000001000.00000 71 D25 -0.01350 0.01490 0.000001000.00000 72 D26 -0.01148 0.03513 0.000001000.00000 73 D27 0.00008 0.02003 0.000001000.00000 74 D28 -0.00198 0.00643 0.000001000.00000 75 D29 0.00005 0.02665 0.000001000.00000 76 D30 0.01160 0.01155 0.000001000.00000 77 D31 -0.05336 -0.07229 0.000001000.00000 78 D32 -0.05159 -0.05926 0.000001000.00000 79 D33 0.01421 0.01691 0.000001000.00000 80 D34 0.01599 0.02995 0.000001000.00000 81 D35 -0.16549 -0.14642 0.000001000.00000 82 D36 -0.16371 -0.13339 0.000001000.00000 83 D37 -0.05337 -0.02523 0.000001000.00000 84 D38 0.01411 0.08803 0.000001000.00000 85 D39 -0.16556 -0.10601 0.000001000.00000 86 D40 -0.05131 -0.03945 0.000001000.00000 87 D41 0.01618 0.07381 0.000001000.00000 88 D42 -0.16350 -0.12023 0.000001000.00000 RFO step: Lambda0=2.413787119D-08 Lambda=-3.25479370D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088113 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 0.00001 0.00000 0.00000 0.00000 2.63292 R2 4.16964 -0.00001 0.00000 0.00010 0.00010 4.16974 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05380 0.00000 0.00000 0.00002 0.00002 2.05382 R5 2.63267 -0.00003 0.00000 0.00008 0.00008 2.63276 R6 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 R7 4.17079 0.00005 0.00000 -0.00050 -0.00050 4.17028 R8 2.05406 0.00000 0.00000 0.00001 0.00001 2.05407 R9 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R10 2.63290 -0.00004 0.00000 -0.00003 -0.00003 2.63287 R11 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63298 -0.00001 0.00000 -0.00005 -0.00005 2.63293 R14 2.06193 0.00000 0.00000 -0.00002 -0.00002 2.06191 R15 2.05385 0.00000 0.00000 -0.00002 -0.00002 2.05384 R16 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 A1 1.80580 0.00002 0.00000 0.00026 0.00026 1.80607 A2 2.08973 -0.00001 0.00000 0.00020 0.00020 2.08992 A3 2.07592 -0.00001 0.00000 -0.00029 -0.00029 2.07562 A4 1.77934 0.00000 0.00000 -0.00020 -0.00020 1.77913 A5 1.57976 -0.00001 0.00000 0.00010 0.00010 1.57986 A6 1.99722 0.00000 0.00000 0.00000 0.00000 1.99722 A7 2.13353 0.00001 0.00000 -0.00016 -0.00016 2.13336 A8 2.04491 -0.00001 0.00000 -0.00001 -0.00001 2.04490 A9 2.04487 -0.00001 0.00000 -0.00002 -0.00002 2.04485 A10 1.80551 0.00000 0.00000 0.00035 0.00035 1.80586 A11 2.09019 0.00000 0.00000 -0.00007 -0.00007 2.09012 A12 2.07566 0.00000 0.00000 -0.00011 -0.00011 2.07555 A13 1.77889 0.00000 0.00000 0.00014 0.00014 1.77903 A14 1.57993 -0.00001 0.00000 -0.00006 -0.00006 1.57988 A15 1.99730 0.00001 0.00000 -0.00006 -0.00006 1.99724 A16 1.80639 0.00000 0.00000 -0.00004 -0.00004 1.80635 A17 1.57868 0.00001 0.00000 0.00057 0.00057 1.57925 A18 1.77989 -0.00001 0.00000 -0.00046 -0.00046 1.77943 A19 2.07584 0.00000 0.00000 -0.00001 -0.00001 2.07582 A20 2.08976 0.00000 0.00000 0.00000 0.00000 2.08975 A21 1.99719 0.00000 0.00000 -0.00001 -0.00001 1.99718 A22 2.13353 0.00001 0.00000 0.00027 0.00027 2.13381 A23 2.04476 0.00000 0.00000 -0.00008 -0.00008 2.04468 A24 2.04479 -0.00001 0.00000 -0.00025 -0.00025 2.04454 A25 1.80652 0.00000 0.00000 -0.00018 -0.00018 1.80634 A26 1.57970 0.00001 0.00000 -0.00018 -0.00018 1.57953 A27 1.77920 0.00000 0.00000 0.00028 0.00028 1.77948 A28 2.07517 0.00001 0.00000 0.00047 0.00047 2.07564 A29 2.09030 -0.00002 0.00000 -0.00049 -0.00049 2.08981 A30 1.99706 0.00001 0.00000 0.00009 0.00009 1.99716 D1 1.12117 -0.00003 0.00000 0.00018 0.00018 1.12135 D2 -1.64494 0.00000 0.00000 0.00078 0.00078 -1.64416 D3 3.08383 -0.00002 0.00000 0.00021 0.00021 3.08404 D4 0.31772 0.00001 0.00000 0.00082 0.00082 0.31853 D5 -0.59305 -0.00003 0.00000 0.00000 0.00000 -0.59305 D6 2.92402 0.00000 0.00000 0.00060 0.00060 2.92463 D7 0.00170 0.00001 0.00000 -0.00141 -0.00141 0.00029 D8 -2.09173 -0.00001 0.00000 -0.00182 -0.00182 -2.09355 D9 2.18223 -0.00001 0.00000 -0.00191 -0.00191 2.18033 D10 -2.17796 0.00001 0.00000 -0.00165 -0.00165 -2.17961 D11 2.01181 -0.00001 0.00000 -0.00206 -0.00206 2.00974 D12 0.00258 -0.00002 0.00000 -0.00215 -0.00215 0.00043 D13 2.09581 0.00000 0.00000 -0.00165 -0.00165 2.09416 D14 0.00239 -0.00001 0.00000 -0.00206 -0.00206 0.00033 D15 -2.00684 -0.00002 0.00000 -0.00214 -0.00214 -2.00898 D16 -1.12310 0.00004 0.00000 0.00105 0.00105 -1.12205 D17 -3.08521 0.00004 0.00000 0.00065 0.00065 -3.08455 D18 0.59107 0.00003 0.00000 0.00115 0.00115 0.59222 D19 1.64302 0.00001 0.00000 0.00045 0.00045 1.64347 D20 -0.31909 0.00000 0.00000 0.00005 0.00005 -0.31904 D21 -2.92600 0.00000 0.00000 0.00055 0.00055 -2.92545 D22 0.00256 -0.00001 0.00000 -0.00121 -0.00121 0.00135 D23 2.09638 -0.00001 0.00000 -0.00107 -0.00107 2.09531 D24 -2.17762 0.00000 0.00000 -0.00099 -0.00099 -2.17861 D25 2.18241 -0.00001 0.00000 -0.00108 -0.00108 2.18133 D26 -2.00696 -0.00001 0.00000 -0.00093 -0.00093 -2.00790 D27 0.00223 0.00000 0.00000 -0.00085 -0.00085 0.00137 D28 -2.09129 0.00000 0.00000 -0.00113 -0.00113 -2.09242 D29 0.00253 0.00000 0.00000 -0.00099 -0.00099 0.00153 D30 2.01172 0.00000 0.00000 -0.00091 -0.00091 2.01080 D31 1.11922 0.00000 0.00000 0.00063 0.00063 1.11985 D32 -1.64624 0.00001 0.00000 0.00088 0.00088 -1.64536 D33 -0.59405 -0.00001 0.00000 -0.00002 -0.00002 -0.59406 D34 2.92369 0.00000 0.00000 0.00023 0.00023 2.92391 D35 3.08301 -0.00001 0.00000 0.00003 0.00003 3.08304 D36 0.31755 -0.00001 0.00000 0.00027 0.00027 0.31783 D37 -1.12135 0.00000 0.00000 0.00071 0.00071 -1.12064 D38 0.59298 0.00001 0.00000 0.00054 0.00054 0.59352 D39 -3.08464 0.00001 0.00000 0.00073 0.00073 -3.08391 D40 1.64410 -0.00001 0.00000 0.00050 0.00050 1.64459 D41 -2.92476 0.00000 0.00000 0.00033 0.00033 -2.92443 D42 -0.31919 0.00001 0.00000 0.00052 0.00052 -0.31867 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-1.507038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888591 -2.253490 1.419923 2 6 0 -0.590580 -0.942628 1.786077 3 6 0 -0.672451 0.117301 0.885611 4 6 0 0.874520 -0.361344 -0.613666 5 6 0 1.410529 -1.563017 -0.155589 6 6 0 0.657050 -2.732560 -0.080166 7 1 0 -0.759548 -3.057209 2.140261 8 1 0 0.041061 -0.802167 2.664619 9 1 0 2.301984 -1.503918 0.470790 10 1 0 -0.110879 -2.912282 -0.827972 11 1 0 1.100997 -3.634180 0.333961 12 1 0 -1.670072 -2.429355 0.685369 13 1 0 -0.379631 1.115846 1.199720 14 1 0 -1.439425 0.094980 0.115889 15 1 0 0.121140 -0.386171 -1.396612 16 1 0 1.483488 0.538976 -0.604145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.439848 1.393195 0.000000 4 C 3.290024 2.871093 2.206819 0.000000 5 C 2.871401 2.856464 2.871650 1.393254 0.000000 6 C 2.206532 2.871115 3.289682 2.440200 1.393287 7 H 1.086970 2.150685 3.414564 4.185926 3.494677 8 H 2.125996 1.091117 2.125886 3.411177 3.226129 9 H 3.412108 3.226755 3.412872 2.125834 1.091116 10 H 2.468173 3.308006 3.525636 2.743031 2.141797 11 H 2.654069 3.494929 4.186054 3.414783 2.150624 12 H 1.086835 2.141779 2.742408 3.526912 3.308754 13 H 3.414667 2.150728 1.086968 2.653931 3.495403 14 H 2.742122 2.141658 1.086839 2.468770 3.308307 15 H 3.526940 3.308429 2.468160 1.086832 2.141876 16 H 4.185866 3.494291 2.654290 1.086973 2.150558 6 7 8 9 10 6 C 0.000000 7 H 2.653760 0.000000 8 H 3.411701 2.449723 0.000000 9 H 2.125775 3.817437 3.227555 0.000000 10 H 1.086843 3.041740 4.083365 3.080938 0.000000 11 H 1.086973 2.656548 3.817818 2.449308 1.827530 12 H 2.468496 1.827557 3.081095 4.084079 2.225872 13 H 4.186053 4.294571 2.449833 3.819104 4.517696 14 H 3.525426 3.807442 3.081029 4.084185 3.420459 15 H 2.743314 4.518797 4.083267 3.081011 2.599697 16 H 3.414748 5.049309 3.816291 2.449252 3.808318 11 12 13 14 15 11 H 0.000000 12 H 3.042025 0.000000 13 H 5.050203 3.807655 0.000000 14 H 4.517515 2.598033 1.827572 0.000000 15 H 3.808487 3.423111 3.041014 2.225877 0.000000 16 H 4.294365 4.518714 2.656675 3.042861 1.827537 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 1.103569 1.219882 -0.176715 2 6 0 1.427994 -0.000309 0.412455 3 6 0 1.103355 -1.219966 -0.177493 4 6 0 -1.103464 -1.220049 -0.176718 5 6 0 -1.428469 0.000286 0.411765 6 6 0 -1.102962 1.220152 -0.177490 7 1 0 1.328323 2.146985 0.344311 8 1 0 1.612927 -0.000713 1.487785 9 1 0 -1.614628 0.000734 1.486884 10 1 0 -1.112059 1.299397 -1.261402 11 1 0 -1.328224 2.147470 0.342940 12 1 0 1.113813 1.299480 -1.260583 13 1 0 1.328285 -2.147586 0.342533 14 1 0 1.112845 -1.298552 -1.261446 15 1 0 -1.113031 -1.300299 -1.260541 16 1 0 -1.328388 -2.146895 0.344697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425304 3.5674065 2.2807659 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 225.1541905576 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000037 -0.000501 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) = -234.543078710 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000054997 -0.000010239 0.000002641 2 6 -0.000069382 0.000000513 -0.000004340 3 6 0.000016223 0.000006524 0.000013219 4 6 0.000007466 -0.000021871 -0.000025418 5 6 0.000006426 0.000003902 0.000002652 6 6 -0.000026027 0.000014350 -0.000027392 7 1 0.000009586 0.000002975 0.000001140 8 1 -0.000017615 -0.000000637 0.000007496 9 1 0.000005766 0.000007303 0.000000281 10 1 0.000007373 -0.000004860 -0.000005341 11 1 -0.000003972 0.000006211 0.000015926 12 1 -0.000006349 0.000001009 0.000007120 13 1 0.000021929 -0.000008644 0.000003652 14 1 -0.000005169 0.000009077 0.000005868 15 1 -0.000000533 -0.000005593 -0.000001109 16 1 -0.000000717 -0.000000020 0.000003604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069382 RMS 0.000016551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024449 RMS 0.000007785 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08020 0.00217 0.00776 0.00860 0.01423 Eigenvalues --- 0.01847 0.02274 0.02921 0.03096 0.03789 Eigenvalues --- 0.04065 0.04422 0.04879 0.04935 0.05143 Eigenvalues --- 0.05522 0.05771 0.06112 0.06356 0.06489 Eigenvalues --- 0.06874 0.07447 0.08207 0.08805 0.10742 Eigenvalues --- 0.12403 0.14102 0.18539 0.32198 0.35243 Eigenvalues --- 0.37240 0.37337 0.37477 0.37554 0.37796 Eigenvalues --- 0.37899 0.37938 0.38053 0.38173 0.39765 Eigenvalues --- 0.41832 0.466001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 D35 1 0.61345 -0.57768 -0.15556 0.15056 -0.14193 R5 R1 D36 D42 A10 1 -0.14022 0.13582 -0.13073 -0.11670 -0.11075 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06438 0.13582 0.00002 -0.08020 2 R2 -0.58051 -0.57768 -0.00001 0.00217 3 R3 0.00417 -0.00181 0.00001 0.00776 4 R4 0.00347 0.00014 -0.00001 0.00860 5 R5 -0.06437 -0.14022 0.00000 0.01423 6 R6 0.00000 0.00762 0.00001 0.01847 7 R7 0.58056 0.61345 0.00000 0.02274 8 R8 -0.00418 0.00060 0.00001 0.02921 9 R9 -0.00347 0.00140 -0.00003 0.03096 10 R10 -0.06442 -0.15556 0.00001 0.03789 11 R11 -0.00347 -0.00053 0.00002 0.04065 12 R12 -0.00417 0.00029 0.00001 0.04422 13 R13 0.06441 0.15056 0.00000 0.04879 14 R14 0.00000 0.00517 0.00000 0.04935 15 R15 0.00347 -0.00124 0.00001 0.05143 16 R16 0.00418 -0.00221 0.00000 0.05522 17 A1 0.10744 0.10917 0.00001 0.05771 18 A2 -0.04735 -0.02389 0.00000 0.06112 19 A3 -0.01961 -0.03115 0.00000 0.06356 20 A4 0.04665 -0.02546 0.00000 0.06489 21 A5 0.00861 0.03760 0.00000 0.06874 22 A6 -0.01814 -0.00899 0.00004 0.07447 23 A7 -0.00005 0.00003 0.00001 0.08207 24 A8 -0.00950 0.00126 -0.00003 0.08805 25 A9 0.00952 -0.00424 -0.00001 0.10742 26 A10 -0.10753 -0.11075 -0.00001 0.12403 27 A11 0.04738 0.04017 0.00000 0.14102 28 A12 0.01953 0.02627 0.00000 0.18539 29 A13 -0.04667 0.01879 0.00000 0.32198 30 A14 -0.00846 -0.03305 -0.00001 0.35243 31 A15 0.01813 -0.00160 0.00000 0.37240 32 A16 -0.10753 -0.08844 0.00000 0.37337 33 A17 -0.00849 -0.04434 0.00000 0.37477 34 A18 -0.04667 -0.02931 0.00000 0.37554 35 A19 0.01954 0.04339 0.00000 0.37796 36 A20 0.04744 0.04084 0.00000 0.37899 37 A21 0.01813 -0.00063 0.00000 0.37938 38 A22 0.00006 -0.00146 0.00000 0.38053 39 A23 0.00948 -0.00377 0.00000 0.38173 40 A24 -0.00949 0.00141 0.00000 0.39765 41 A25 0.10752 0.10385 0.00001 0.41832 42 A26 0.00845 0.05698 -0.00002 0.46600 43 A27 0.04671 0.01601 0.000001000.00000 44 A28 -0.01952 -0.04381 0.000001000.00000 45 A29 -0.04750 -0.04522 0.000001000.00000 46 A30 -0.01814 -0.00214 0.000001000.00000 47 D1 0.05354 0.05615 0.000001000.00000 48 D2 0.05169 0.06588 0.000001000.00000 49 D3 0.16563 0.09069 0.000001000.00000 50 D4 0.16378 0.10043 0.000001000.00000 51 D5 -0.01407 -0.04319 0.000001000.00000 52 D6 -0.01592 -0.03346 0.000001000.00000 53 D7 0.00001 -0.00847 0.000001000.00000 54 D8 0.00194 0.00556 0.000001000.00000 55 D9 0.01349 -0.00754 0.000001000.00000 56 D10 -0.01348 -0.01708 0.000001000.00000 57 D11 -0.01154 -0.00305 0.000001000.00000 58 D12 0.00001 -0.01615 0.000001000.00000 59 D13 -0.00197 -0.01400 0.000001000.00000 60 D14 -0.00003 0.00003 0.000001000.00000 61 D15 0.01152 -0.01307 0.000001000.00000 62 D16 0.05330 0.05432 0.000001000.00000 63 D17 0.16550 0.09032 0.000001000.00000 64 D18 -0.01419 -0.04210 0.000001000.00000 65 D19 0.05130 0.04570 0.000001000.00000 66 D20 0.16350 0.08170 0.000001000.00000 67 D21 -0.01620 -0.05072 0.000001000.00000 68 D22 0.00000 -0.00257 0.000001000.00000 69 D23 0.00198 0.01691 0.000001000.00000 70 D24 0.01352 0.00253 0.000001000.00000 71 D25 -0.01347 0.00335 0.000001000.00000 72 D26 -0.01149 0.02282 0.000001000.00000 73 D27 0.00005 0.00844 0.000001000.00000 74 D28 -0.00193 -0.00411 0.000001000.00000 75 D29 0.00004 0.01537 0.000001000.00000 76 D30 0.01159 0.00099 0.000001000.00000 77 D31 -0.05338 -0.06197 0.000001000.00000 78 D32 -0.05159 -0.05078 0.000001000.00000 79 D33 0.01419 0.02914 0.000001000.00000 80 D34 0.01598 0.04034 0.000001000.00000 81 D35 -0.16552 -0.14193 0.000001000.00000 82 D36 -0.16373 -0.13073 0.000001000.00000 83 D37 -0.05335 -0.03229 0.000001000.00000 84 D38 0.01415 0.08281 0.000001000.00000 85 D39 -0.16552 -0.10445 0.000001000.00000 86 D40 -0.05130 -0.04454 0.000001000.00000 87 D41 0.01620 0.07056 0.000001000.00000 88 D42 -0.16347 -0.11670 0.000001000.00000 RFO step: Lambda0=4.578522575D-09 Lambda=-1.69831791D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076533 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00001 0.00000 -0.00004 -0.00004 2.63288 R2 4.16974 0.00000 0.00000 -0.00006 -0.00006 4.16968 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 R5 2.63276 0.00000 0.00000 0.00009 0.00009 2.63285 R6 2.06191 0.00000 0.00000 0.00001 0.00001 2.06192 R7 4.17028 0.00002 0.00000 -0.00016 -0.00016 4.17013 R8 2.05407 0.00000 0.00000 0.00001 0.00001 2.05408 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05382 R10 2.63287 -0.00002 0.00000 -0.00001 -0.00001 2.63286 R11 2.05381 0.00000 0.00000 0.00001 0.00001 2.05383 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63293 0.00000 0.00000 0.00000 0.00000 2.63293 R14 2.06191 0.00001 0.00000 0.00001 0.00001 2.06193 R15 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05382 R16 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 A1 1.80607 0.00001 0.00000 0.00008 0.00008 1.80615 A2 2.08992 0.00000 0.00000 -0.00001 -0.00001 2.08991 A3 2.07562 0.00000 0.00000 -0.00002 -0.00002 2.07560 A4 1.77913 0.00000 0.00000 -0.00003 -0.00003 1.77910 A5 1.57986 -0.00001 0.00000 0.00002 0.00002 1.57989 A6 1.99722 0.00000 0.00000 -0.00001 -0.00001 1.99721 A7 2.13336 0.00001 0.00000 0.00016 0.00016 2.13352 A8 2.04490 -0.00001 0.00000 -0.00014 -0.00014 2.04475 A9 2.04485 0.00000 0.00000 -0.00010 -0.00010 2.04474 A10 1.80586 0.00001 0.00000 0.00027 0.00027 1.80612 A11 2.09012 0.00000 0.00000 -0.00025 -0.00025 2.08987 A12 2.07555 0.00000 0.00000 0.00016 0.00016 2.07570 A13 1.77903 0.00000 0.00000 0.00009 0.00009 1.77912 A14 1.57988 -0.00001 0.00000 -0.00012 -0.00012 1.57976 A15 1.99724 0.00000 0.00000 -0.00002 -0.00002 1.99722 A16 1.80635 -0.00001 0.00000 -0.00012 -0.00012 1.80624 A17 1.57925 0.00000 0.00000 0.00022 0.00022 1.57947 A18 1.77943 0.00000 0.00000 -0.00013 -0.00013 1.77930 A19 2.07582 0.00001 0.00000 -0.00005 -0.00005 2.07577 A20 2.08975 -0.00001 0.00000 0.00004 0.00004 2.08979 A21 1.99718 0.00000 0.00000 0.00004 0.00004 1.99722 A22 2.13381 0.00000 0.00000 -0.00010 -0.00010 2.13370 A23 2.04468 -0.00001 0.00000 -0.00005 -0.00005 2.04463 A24 2.04454 0.00001 0.00000 0.00014 0.00014 2.04468 A25 1.80634 0.00001 0.00000 0.00004 0.00004 1.80638 A26 1.57953 0.00001 0.00000 0.00005 0.00005 1.57958 A27 1.77948 -0.00001 0.00000 -0.00028 -0.00028 1.77921 A28 2.07564 0.00000 0.00000 0.00005 0.00005 2.07568 A29 2.08981 0.00000 0.00000 0.00004 0.00004 2.08985 A30 1.99716 0.00000 0.00000 0.00001 0.00001 1.99717 D1 1.12135 -0.00002 0.00000 -0.00006 -0.00006 1.12129 D2 -1.64416 -0.00001 0.00000 0.00023 0.00023 -1.64393 D3 3.08404 -0.00001 0.00000 -0.00005 -0.00005 3.08399 D4 0.31853 0.00000 0.00000 0.00024 0.00024 0.31877 D5 -0.59305 -0.00002 0.00000 -0.00013 -0.00013 -0.59318 D6 2.92463 -0.00001 0.00000 0.00015 0.00015 2.92478 D7 0.00029 0.00001 0.00000 -0.00082 -0.00082 -0.00054 D8 -2.09355 0.00000 0.00000 -0.00089 -0.00089 -2.09444 D9 2.18033 0.00000 0.00000 -0.00088 -0.00088 2.17944 D10 -2.17961 0.00001 0.00000 -0.00083 -0.00083 -2.18044 D11 2.00974 0.00000 0.00000 -0.00090 -0.00090 2.00885 D12 0.00043 0.00000 0.00000 -0.00089 -0.00089 -0.00046 D13 2.09416 0.00000 0.00000 -0.00082 -0.00082 2.09334 D14 0.00033 0.00000 0.00000 -0.00089 -0.00089 -0.00056 D15 -2.00898 0.00000 0.00000 -0.00089 -0.00089 -2.00987 D16 -1.12205 0.00002 0.00000 0.00107 0.00107 -1.12097 D17 -3.08455 0.00002 0.00000 0.00090 0.00090 -3.08366 D18 0.59222 0.00002 0.00000 0.00114 0.00114 0.59337 D19 1.64347 0.00001 0.00000 0.00078 0.00078 1.64425 D20 -0.31904 0.00001 0.00000 0.00060 0.00060 -0.31844 D21 -2.92545 0.00000 0.00000 0.00085 0.00085 -2.92460 D22 0.00135 -0.00001 0.00000 -0.00143 -0.00143 -0.00008 D23 2.09531 -0.00001 0.00000 -0.00145 -0.00145 2.09386 D24 -2.17861 0.00000 0.00000 -0.00136 -0.00136 -2.17997 D25 2.18133 -0.00001 0.00000 -0.00156 -0.00156 2.17977 D26 -2.00790 -0.00001 0.00000 -0.00157 -0.00157 -2.00947 D27 0.00137 0.00000 0.00000 -0.00149 -0.00149 -0.00012 D28 -2.09242 -0.00001 0.00000 -0.00160 -0.00160 -2.09402 D29 0.00153 0.00000 0.00000 -0.00161 -0.00161 -0.00008 D30 2.01080 0.00000 0.00000 -0.00153 -0.00153 2.00927 D31 1.11985 0.00000 0.00000 0.00076 0.00076 1.12061 D32 -1.64536 0.00000 0.00000 0.00076 0.00076 -1.64460 D33 -0.59406 0.00000 0.00000 0.00059 0.00059 -0.59347 D34 2.92391 0.00000 0.00000 0.00059 0.00059 2.92450 D35 3.08304 0.00000 0.00000 0.00053 0.00053 3.08357 D36 0.31783 0.00000 0.00000 0.00052 0.00052 0.31835 D37 -1.12064 -0.00001 0.00000 0.00026 0.00026 -1.12038 D38 0.59352 0.00001 0.00000 0.00036 0.00036 0.59388 D39 -3.08391 0.00001 0.00000 0.00056 0.00056 -3.08335 D40 1.64459 -0.00001 0.00000 0.00023 0.00023 1.64482 D41 -2.92443 0.00000 0.00000 0.00033 0.00033 -2.92410 D42 -0.31867 0.00001 0.00000 0.00053 0.00053 -0.31814 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002534 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-8.264133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888814 -2.253520 1.419508 2 6 0 -0.590820 -0.942802 1.786103 3 6 0 -0.671968 0.117506 0.885946 4 6 0 0.874038 -0.361541 -0.614074 5 6 0 1.410534 -1.562843 -0.155607 6 6 0 0.657430 -2.732611 -0.079906 7 1 0 -0.760247 -3.057410 2.139741 8 1 0 0.040585 -0.802781 2.664889 9 1 0 2.301947 -1.503123 0.470786 10 1 0 -0.110168 -2.912995 -0.827883 11 1 0 1.101439 -3.633851 0.334978 12 1 0 -1.669999 -2.429098 0.684565 13 1 0 -0.378290 1.115635 1.200585 14 1 0 -1.439126 0.096275 0.116379 15 1 0 0.120294 -0.387017 -1.396657 16 1 0 1.482755 0.538955 -0.605284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.439974 1.393242 0.000000 4 C 3.289785 2.871328 2.206735 0.000000 5 C 2.871415 2.856590 2.871449 1.393250 0.000000 6 C 2.206500 2.871155 3.289884 2.440129 1.393289 7 H 1.086970 2.150658 3.414658 4.185940 3.494945 8 H 2.125888 1.091119 2.125865 3.411882 3.226400 9 H 3.412348 3.226781 3.412179 2.125807 1.091124 10 H 2.468190 3.308415 3.526580 2.743045 2.141822 11 H 2.653794 3.494459 4.185836 3.414736 2.150649 12 H 1.086839 2.141749 2.742592 3.526099 3.308469 13 H 3.414640 2.150620 1.086971 2.653933 3.494766 14 H 2.742722 2.141795 1.086837 2.468580 3.308657 15 H 3.526034 3.308254 2.468299 1.086838 2.141843 16 H 4.185933 3.494860 2.654094 1.086971 2.150577 6 7 8 9 10 6 C 0.000000 7 H 2.653702 0.000000 8 H 3.411546 2.449585 0.000000 9 H 2.125873 3.818147 3.227743 0.000000 10 H 1.086837 3.041422 4.083526 3.081002 0.000000 11 H 1.086971 2.656186 3.816917 2.449421 1.827531 12 H 2.468494 1.827556 3.081020 4.084052 2.225922 13 H 4.185854 4.294439 2.449481 3.817613 4.518455 14 H 3.526566 3.807965 3.081030 4.084030 3.422494 15 H 2.743020 4.518016 4.083549 3.081014 2.599458 16 H 3.414722 5.049759 3.817609 2.449303 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.042123 0.000000 13 H 5.049405 3.807876 0.000000 14 H 4.518417 2.598777 1.827559 0.000000 15 H 3.808299 3.421510 3.041746 2.225903 0.000000 16 H 4.294393 4.518064 2.656541 3.042064 1.827566 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 1.103305 1.219954 -0.177231 2 6 0 1.428184 0.000042 0.412210 3 6 0 1.103420 -1.220020 -0.176943 4 6 0 -1.103315 -1.220028 -0.177252 5 6 0 -1.428406 -0.000042 0.411897 6 6 0 -1.103195 1.220101 -0.176952 7 1 0 1.328220 2.147272 0.343345 8 1 0 1.613428 0.000168 1.487489 9 1 0 -1.614315 -0.000201 1.487066 10 1 0 -1.112869 1.299913 -1.260811 11 1 0 -1.327967 2.147190 0.344095 12 1 0 1.113053 1.299155 -1.261137 13 1 0 1.328156 -2.147167 0.344015 14 1 0 1.113313 -1.299622 -1.260816 15 1 0 -1.112590 -1.299545 -1.261137 16 1 0 -1.328384 -2.147203 0.343514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424909 3.5674258 2.2807329 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 225.1537029295 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000035 -0.000059 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) = -234.543078802 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000019793 -0.000008779 -0.000005860 2 6 -0.000024514 0.000015080 -0.000010847 3 6 0.000007769 0.000004139 0.000020819 4 6 0.000006689 -0.000019442 -0.000010204 5 6 -0.000000316 0.000001889 -0.000003475 6 6 -0.000019853 0.000008891 -0.000000769 7 1 0.000009961 0.000002331 0.000000478 8 1 -0.000011883 0.000001421 0.000005889 9 1 -0.000000084 -0.000002546 -0.000002703 10 1 0.000002033 -0.000000767 -0.000003570 11 1 0.000006977 0.000004260 0.000000227 12 1 -0.000004958 -0.000002227 0.000005499 13 1 0.000006546 -0.000002463 0.000000725 14 1 0.000000046 -0.000000815 0.000000705 15 1 0.000006356 -0.000003608 -0.000004156 16 1 -0.000004562 0.000002633 0.000007242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024514 RMS 0.000008683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014299 RMS 0.000004663 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07955 0.00245 0.00757 0.00834 0.01435 Eigenvalues --- 0.01841 0.02308 0.02737 0.02944 0.03756 Eigenvalues --- 0.03975 0.04392 0.04883 0.04930 0.05143 Eigenvalues --- 0.05521 0.05760 0.06115 0.06351 0.06487 Eigenvalues --- 0.06866 0.07316 0.08190 0.08722 0.10744 Eigenvalues --- 0.12391 0.14111 0.18544 0.32210 0.35239 Eigenvalues --- 0.37240 0.37336 0.37477 0.37554 0.37796 Eigenvalues --- 0.37899 0.37937 0.38053 0.38174 0.39763 Eigenvalues --- 0.41842 0.465771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R13 R5 1 0.61486 -0.57743 -0.15545 0.15024 -0.13924 D35 R1 D36 A1 D42 1 -0.13918 0.13638 -0.13128 0.11303 -0.10993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06438 0.13638 0.00002 -0.07955 2 R2 -0.58052 -0.57743 0.00000 0.00245 3 R3 0.00417 -0.00177 0.00000 0.00757 4 R4 0.00347 0.00035 0.00000 0.00834 5 R5 -0.06439 -0.13924 0.00000 0.01435 6 R6 0.00000 0.00790 0.00001 0.01841 7 R7 0.58056 0.61486 0.00000 0.02308 8 R8 -0.00418 0.00064 -0.00001 0.02737 9 R9 -0.00347 0.00138 -0.00001 0.02944 10 R10 -0.06439 -0.15545 0.00000 0.03756 11 R11 -0.00347 -0.00064 0.00001 0.03975 12 R12 -0.00417 0.00018 0.00001 0.04392 13 R13 0.06441 0.15024 0.00001 0.04883 14 R14 0.00000 0.00485 -0.00001 0.04930 15 R15 0.00347 -0.00145 0.00000 0.05143 16 R16 0.00418 -0.00219 0.00000 0.05521 17 A1 0.10746 0.11303 0.00000 0.05760 18 A2 -0.04739 -0.02419 0.00000 0.06115 19 A3 -0.01959 -0.03117 0.00000 0.06351 20 A4 0.04667 -0.02724 0.00000 0.06487 21 A5 0.00857 0.03712 -0.00001 0.06866 22 A6 -0.01815 -0.00963 -0.00002 0.07316 23 A7 0.00002 0.00068 0.00001 0.08190 24 A8 -0.00952 -0.00077 0.00000 0.08722 25 A9 0.00947 -0.00523 0.00000 0.10744 26 A10 -0.10754 -0.10665 0.00000 0.12391 27 A11 0.04739 0.03856 0.00000 0.14111 28 A12 0.01956 0.02679 0.00000 0.18544 29 A13 -0.04669 0.01620 0.00000 0.32210 30 A14 -0.00844 -0.03321 0.00000 0.35239 31 A15 0.01813 -0.00117 0.00000 0.37240 32 A16 -0.10751 -0.09220 0.00000 0.37336 33 A17 -0.00851 -0.04313 0.00000 0.37477 34 A18 -0.04668 -0.03254 0.00000 0.37554 35 A19 0.01954 0.04398 0.00000 0.37796 36 A20 0.04743 0.04188 0.00000 0.37899 37 A21 0.01813 0.00084 0.00000 0.37937 38 A22 -0.00001 -0.00145 0.00000 0.38053 39 A23 0.00951 -0.00322 0.00000 0.38174 40 A24 -0.00946 0.00192 -0.00001 0.39763 41 A25 0.10753 0.10084 0.00000 0.41842 42 A26 0.00845 0.06019 -0.00001 0.46577 43 A27 0.04670 0.01025 0.000001000.00000 44 A28 -0.01955 -0.04046 0.000001000.00000 45 A29 -0.04744 -0.04669 0.000001000.00000 46 A30 -0.01813 -0.00077 0.000001000.00000 47 D1 0.05349 0.04800 0.000001000.00000 48 D2 0.05165 0.06509 0.000001000.00000 49 D3 0.16560 0.08294 0.000001000.00000 50 D4 0.16377 0.10003 0.000001000.00000 51 D5 -0.01410 -0.05306 0.000001000.00000 52 D6 -0.01594 -0.03596 0.000001000.00000 53 D7 -0.00004 -0.00704 0.000001000.00000 54 D8 0.00191 0.00304 0.000001000.00000 55 D9 0.01346 -0.01159 0.000001000.00000 56 D10 -0.01350 -0.01618 0.000001000.00000 57 D11 -0.01155 -0.00610 0.000001000.00000 58 D12 -0.00001 -0.02074 0.000001000.00000 59 D13 -0.00199 -0.01214 0.000001000.00000 60 D14 -0.00003 -0.00206 0.000001000.00000 61 D15 0.01151 -0.01669 0.000001000.00000 62 D16 0.05332 0.06503 0.000001000.00000 63 D17 0.16550 0.10211 0.000001000.00000 64 D18 -0.01419 -0.02902 0.000001000.00000 65 D19 0.05130 0.04884 0.000001000.00000 66 D20 0.16349 0.08592 0.000001000.00000 67 D21 -0.01621 -0.04521 0.000001000.00000 68 D22 0.00004 -0.00954 0.000001000.00000 69 D23 0.00200 0.01032 0.000001000.00000 70 D24 0.01353 -0.00261 0.000001000.00000 71 D25 -0.01346 -0.00483 0.000001000.00000 72 D26 -0.01150 0.01503 0.000001000.00000 73 D27 0.00003 0.00210 0.000001000.00000 74 D28 -0.00191 -0.01216 0.000001000.00000 75 D29 0.00004 0.00770 0.000001000.00000 76 D30 0.01158 -0.00523 0.000001000.00000 77 D31 -0.05340 -0.05300 0.000001000.00000 78 D32 -0.05160 -0.04511 0.000001000.00000 79 D33 0.01418 0.03871 0.000001000.00000 80 D34 0.01597 0.04661 0.000001000.00000 81 D35 -0.16553 -0.13918 0.000001000.00000 82 D36 -0.16374 -0.13128 0.000001000.00000 83 D37 -0.05336 -0.03893 0.000001000.00000 84 D38 0.01415 0.07929 0.000001000.00000 85 D39 -0.16554 -0.10099 0.000001000.00000 86 D40 -0.05131 -0.04787 0.000001000.00000 87 D41 0.01620 0.07034 0.000001000.00000 88 D42 -0.16348 -0.10993 0.000001000.00000 RFO step: Lambda0=3.661375411D-09 Lambda=-3.58001734D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013791 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00001 0.00001 2.63289 R2 4.16968 0.00000 0.00000 0.00009 0.00009 4.16977 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63285 -0.00001 0.00000 0.00001 0.00001 2.63286 R6 2.06192 0.00000 0.00000 0.00001 0.00001 2.06192 R7 4.17013 0.00001 0.00000 -0.00019 -0.00019 4.16993 R8 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R9 2.05382 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63286 -0.00001 0.00000 -0.00001 -0.00001 2.63286 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05382 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63293 -0.00001 0.00000 -0.00004 -0.00004 2.63290 R14 2.06193 0.00000 0.00000 -0.00002 -0.00002 2.06191 R15 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R16 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 A1 1.80615 0.00001 0.00000 0.00011 0.00011 1.80625 A2 2.08991 0.00000 0.00000 -0.00006 -0.00006 2.08985 A3 2.07560 0.00000 0.00000 0.00005 0.00005 2.07565 A4 1.77910 0.00000 0.00000 -0.00003 -0.00003 1.77907 A5 1.57989 0.00000 0.00000 -0.00006 -0.00006 1.57982 A6 1.99721 0.00000 0.00000 0.00000 0.00000 1.99721 A7 2.13352 0.00000 0.00000 0.00008 0.00008 2.13361 A8 2.04475 0.00000 0.00000 -0.00005 -0.00005 2.04470 A9 2.04474 0.00000 0.00000 -0.00004 -0.00004 2.04470 A10 1.80612 0.00000 0.00000 0.00010 0.00010 1.80622 A11 2.08987 0.00000 0.00000 -0.00007 -0.00007 2.08981 A12 2.07570 0.00000 0.00000 0.00002 0.00002 2.07573 A13 1.77912 0.00000 0.00000 0.00005 0.00005 1.77917 A14 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A15 1.99722 0.00000 0.00000 -0.00001 -0.00001 1.99721 A16 1.80624 0.00000 0.00000 0.00002 0.00002 1.80626 A17 1.57947 0.00001 0.00000 0.00020 0.00020 1.57967 A18 1.77930 -0.00001 0.00000 -0.00019 -0.00019 1.77911 A19 2.07577 0.00000 0.00000 -0.00008 -0.00008 2.07569 A20 2.08979 0.00000 0.00000 0.00006 0.00006 2.08985 A21 1.99722 0.00000 0.00000 0.00000 0.00000 1.99722 A22 2.13370 0.00000 0.00000 -0.00002 -0.00002 2.13368 A23 2.04463 0.00000 0.00000 0.00006 0.00006 2.04470 A24 2.04468 0.00000 0.00000 -0.00003 -0.00003 2.04465 A25 1.80638 0.00000 0.00000 -0.00009 -0.00009 1.80629 A26 1.57958 0.00000 0.00000 0.00002 0.00002 1.57960 A27 1.77921 0.00000 0.00000 0.00007 0.00007 1.77927 A28 2.07568 0.00000 0.00000 0.00006 0.00006 2.07574 A29 2.08985 -0.00001 0.00000 -0.00010 -0.00010 2.08975 A30 1.99717 0.00000 0.00000 0.00005 0.00005 1.99722 D1 1.12129 -0.00001 0.00000 -0.00033 -0.00033 1.12096 D2 -1.64393 -0.00001 0.00000 -0.00027 -0.00027 -1.64420 D3 3.08399 -0.00001 0.00000 -0.00032 -0.00032 3.08367 D4 0.31877 0.00000 0.00000 -0.00026 -0.00026 0.31850 D5 -0.59318 -0.00001 0.00000 -0.00033 -0.00033 -0.59351 D6 2.92478 -0.00001 0.00000 -0.00027 -0.00027 2.92451 D7 -0.00054 0.00001 0.00000 0.00016 0.00016 -0.00037 D8 -2.09444 0.00000 0.00000 0.00011 0.00011 -2.09433 D9 2.17944 0.00000 0.00000 0.00005 0.00005 2.17949 D10 -2.18044 0.00001 0.00000 0.00020 0.00020 -2.18024 D11 2.00885 0.00000 0.00000 0.00015 0.00015 2.00899 D12 -0.00046 0.00000 0.00000 0.00008 0.00008 -0.00038 D13 2.09334 0.00001 0.00000 0.00021 0.00021 2.09355 D14 -0.00056 0.00000 0.00000 0.00016 0.00016 -0.00040 D15 -2.00987 0.00000 0.00000 0.00009 0.00009 -2.00977 D16 -1.12097 0.00001 0.00000 0.00032 0.00032 -1.12066 D17 -3.08366 0.00001 0.00000 0.00022 0.00022 -3.08344 D18 0.59337 0.00001 0.00000 0.00033 0.00033 0.59369 D19 1.64425 0.00001 0.00000 0.00026 0.00026 1.64451 D20 -0.31844 0.00000 0.00000 0.00016 0.00016 -0.31828 D21 -2.92460 0.00000 0.00000 0.00027 0.00027 -2.92433 D22 -0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00023 D23 2.09386 0.00000 0.00000 -0.00017 -0.00017 2.09370 D24 -2.17997 0.00000 0.00000 -0.00014 -0.00014 -2.18012 D25 2.17977 0.00000 0.00000 -0.00016 -0.00016 2.17962 D26 -2.00947 0.00000 0.00000 -0.00018 -0.00018 -2.00965 D27 -0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00027 D28 -2.09402 0.00000 0.00000 -0.00017 -0.00017 -2.09419 D29 -0.00008 0.00000 0.00000 -0.00019 -0.00019 -0.00027 D30 2.00927 0.00000 0.00000 -0.00017 -0.00017 2.00910 D31 1.12061 0.00000 0.00000 0.00016 0.00016 1.12077 D32 -1.64460 0.00000 0.00000 0.00015 0.00015 -1.64445 D33 -0.59347 -0.00001 0.00000 -0.00007 -0.00007 -0.59354 D34 2.92450 0.00000 0.00000 -0.00007 -0.00007 2.92443 D35 3.08357 -0.00001 0.00000 -0.00003 -0.00003 3.08354 D36 0.31835 0.00000 0.00000 -0.00004 -0.00004 0.31832 D37 -1.12038 0.00000 0.00000 -0.00012 -0.00012 -1.12050 D38 0.59388 0.00000 0.00000 -0.00012 -0.00012 0.59376 D39 -3.08335 0.00000 0.00000 -0.00009 -0.00009 -3.08343 D40 1.64482 0.00000 0.00000 -0.00009 -0.00009 1.64474 D41 -2.92410 0.00000 0.00000 -0.00009 -0.00009 -2.92419 D42 -0.31814 0.00000 0.00000 -0.00006 -0.00006 -0.31820 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.606992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2065 3.2267 1.5528 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 1.5089 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 1.5528 3.2267 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 1.5089 1.3161 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 1.3162 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4846 64.105 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7431 121.8666 112.7364 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9233 121.8239 112.8457 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.935 98.0776 111.201 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5209 108.8317 112.3193 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4316 116.3092 107.7137 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2418 124.8103 124.8076 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1558 119.6789 115.5069 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1551 115.5031 119.6772 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4833 100.0 64.0919 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7409 112.7354 121.8667 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9291 112.8461 121.8236 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.936 111.2 98.0659 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5135 112.3207 108.8633 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.432 107.7138 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4897 100.0 64.105 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.497 112.3193 108.8317 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9464 111.201 98.0776 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9329 112.8457 121.8239 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7361 112.7364 121.8666 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4326 107.7137 116.3092 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2521 124.8076 124.8103 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1489 115.5069 119.6789 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1518 119.6772 115.5031 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4978 64.0919 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.503 108.8633 112.3207 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.941 98.0659 111.2 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9278 121.8236 112.8461 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7396 121.8667 112.7354 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4293 116.3095 107.7138 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.245 95.8761 114.6983 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.1903 -83.0643 -64.2486 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6995 179.1072 -127.1343 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2641 0.1668 53.9189 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.9869 -1.0747 -4.8225 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5777 179.9849 176.2306 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0307 0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0024 -116.9705 -119.9055 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8729 121.5984 119.2958 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9298 -121.5906 -119.2973 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.0984 121.4387 120.7973 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0263 0.0076 -0.0015 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9395 116.9847 119.9044 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0323 0.014 -0.0011 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.157 -121.417 -120.7998 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.227 -114.6734 -95.8911 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6805 127.1606 -179.0979 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.9974 4.8491 1.0918 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2085 64.3066 83.0149 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2451 -53.8594 -0.1918 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5671 -176.1708 179.9979 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0047 0.0 0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9695 119.9044 116.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.9033 -119.2973 -121.5906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8919 119.2958 121.5984 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.134 -120.7998 -121.417 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0068 -0.0015 0.0076 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9787 -119.9055 -116.9705 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0045 -0.0011 0.014 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1227 120.7973 121.4387 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2065 114.6983 95.8761 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2287 -64.2486 -83.0643 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0032 -4.8225 -1.0747 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5616 176.2306 179.9849 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6754 -127.1343 179.1072 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2402 53.9189 0.1668 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1931 -95.8911 -114.6734 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.027 1.0918 4.8491 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6627 -179.0979 127.1606 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2415 83.0149 64.3066 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5384 179.9979 -176.1708 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2281 -0.1918 -53.8594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.888814 -2.253520 1.419508 2 6 0 -0.590820 -0.942802 1.786103 3 6 0 -0.671968 0.117506 0.885946 4 6 0 0.874038 -0.361541 -0.614074 5 6 0 1.410534 -1.562843 -0.155607 6 6 0 0.657430 -2.732611 -0.079906 7 1 0 -0.760247 -3.057410 2.139741 8 1 0 0.040585 -0.802781 2.664889 9 1 0 2.301947 -1.503123 0.470786 10 1 0 -0.110168 -2.912995 -0.827883 11 1 0 1.101439 -3.633851 0.334978 12 1 0 -1.669999 -2.429098 0.684565 13 1 0 -0.378290 1.115635 1.200585 14 1 0 -1.439126 0.096275 0.116379 15 1 0 0.120294 -0.387017 -1.396657 16 1 0 1.482755 0.538955 -0.605284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.439974 1.393242 0.000000 4 C 3.289785 2.871328 2.206735 0.000000 5 C 2.871415 2.856590 2.871449 1.393250 0.000000 6 C 2.206500 2.871155 3.289884 2.440129 1.393289 7 H 1.086970 2.150658 3.414658 4.185940 3.494945 8 H 2.125888 1.091119 2.125865 3.411882 3.226400 9 H 3.412348 3.226781 3.412179 2.125807 1.091124 10 H 2.468190 3.308415 3.526580 2.743045 2.141822 11 H 2.653794 3.494459 4.185836 3.414736 2.150649 12 H 1.086839 2.141749 2.742592 3.526099 3.308469 13 H 3.414640 2.150620 1.086971 2.653933 3.494766 14 H 2.742722 2.141795 1.086837 2.468580 3.308657 15 H 3.526034 3.308254 2.468299 1.086838 2.141843 16 H 4.185933 3.494860 2.654094 1.086971 2.150577 6 7 8 9 10 6 C 0.000000 7 H 2.653702 0.000000 8 H 3.411546 2.449585 0.000000 9 H 2.125873 3.818147 3.227743 0.000000 10 H 1.086837 3.041422 4.083526 3.081002 0.000000 11 H 1.086971 2.656186 3.816917 2.449421 1.827531 12 H 2.468494 1.827556 3.081020 4.084052 2.225922 13 H 4.185854 4.294439 2.449481 3.817613 4.518455 14 H 3.526566 3.807965 3.081030 4.084030 3.422494 15 H 2.743020 4.518016 4.083549 3.081014 2.599458 16 H 3.414722 5.049759 3.817609 2.449303 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.042123 0.000000 13 H 5.049405 3.807876 0.000000 14 H 4.518417 2.598777 1.827559 0.000000 15 H 3.808299 3.421510 3.041746 2.225903 0.000000 16 H 4.294393 4.518064 2.656541 3.042064 1.827566 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 1.103305 1.219954 -0.177231 2 6 0 1.428184 0.000042 0.412210 3 6 0 1.103420 -1.220020 -0.176943 4 6 0 -1.103315 -1.220028 -0.177252 5 6 0 -1.428406 -0.000042 0.411897 6 6 0 -1.103195 1.220101 -0.176952 7 1 0 1.328220 2.147272 0.343345 8 1 0 1.613428 0.000168 1.487489 9 1 0 -1.614315 -0.000201 1.487066 10 1 0 -1.112869 1.299913 -1.260811 11 1 0 -1.327967 2.147190 0.344095 12 1 0 1.113053 1.299155 -1.261137 13 1 0 1.328156 -2.147167 0.344015 14 1 0 1.113313 -1.299622 -1.260816 15 1 0 -1.112590 -1.299545 -1.261137 16 1 0 -1.328384 -2.147203 0.343514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424909 3.5674258 2.2807329 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79550 -0.75757 -0.68437 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52548 -0.47617 -0.44915 -0.43517 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36753 -0.35434 -0.34042 Alpha occ. eigenvalues -- -0.33399 -0.22862 -0.21277 Alpha virt. eigenvalues -- 0.00177 0.00842 0.09663 0.11575 0.12932 Alpha virt. eigenvalues -- 0.13494 0.14038 0.17730 0.18733 0.19101 Alpha virt. eigenvalues -- 0.19581 0.23223 0.23473 0.26873 0.32844 Alpha virt. eigenvalues -- 0.36266 0.40848 0.48508 0.49962 0.54633 Alpha virt. eigenvalues -- 0.55121 0.55846 0.58262 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64524 0.64802 0.67150 0.70485 0.72808 Alpha virt. eigenvalues -- 0.78199 0.79571 0.83975 0.85401 0.87106 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89978 0.91144 0.92632 Alpha virt. eigenvalues -- 0.94178 0.95475 0.98046 1.01385 1.09310 Alpha virt. eigenvalues -- 1.13651 1.21515 1.21898 1.27758 1.42526 Alpha virt. eigenvalues -- 1.53010 1.53101 1.53259 1.60722 1.64538 Alpha virt. eigenvalues -- 1.73589 1.78178 1.81230 1.86663 1.89413 Alpha virt. eigenvalues -- 1.96353 2.01931 2.05451 2.05803 2.06414 Alpha virt. eigenvalues -- 2.07101 2.13709 2.17977 2.25921 2.25977 Alpha virt. eigenvalues -- 2.30145 2.31332 2.35467 2.50895 2.51911 Alpha virt. eigenvalues -- 2.56673 2.58125 2.76031 2.81153 2.85080 Alpha virt. eigenvalues -- 2.89319 4.11770 4.27093 4.29072 4.38728 Alpha virt. eigenvalues -- 4.42734 4.53570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092702 0.566512 -0.042799 -0.021203 -0.023333 0.107713 2 C 0.566512 4.723751 0.566574 -0.023320 -0.041577 -0.023326 3 C -0.042799 0.566574 5.092714 0.107627 -0.023316 -0.021211 4 C -0.021203 -0.023320 0.107627 5.092669 0.566584 -0.042801 5 C -0.023333 -0.041577 -0.023316 0.566584 4.723798 0.566503 6 C 0.107713 -0.023326 -0.021211 -0.042801 0.566503 5.092725 7 H 0.364843 -0.025870 0.005211 0.000207 0.000373 -0.007200 8 H -0.054232 0.377118 -0.054228 0.000339 -0.001128 0.000338 9 H 0.000340 -0.001130 0.000338 -0.054235 0.377119 -0.054237 10 H -0.013110 -0.001340 0.001183 -0.008944 -0.035401 0.370458 11 H -0.007195 0.000373 0.000207 0.005210 -0.025868 0.364841 12 H 0.370460 -0.035411 -0.008951 0.001184 -0.001338 -0.013106 13 H 0.005211 -0.025870 0.364842 -0.007187 0.000372 0.000207 14 H -0.008952 -0.035405 0.370462 -0.013099 -0.001338 0.001183 15 H 0.001184 -0.001342 -0.013106 0.370460 -0.035407 -0.008943 16 H 0.000207 0.000374 -0.007188 0.364841 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364843 -0.054232 0.000340 -0.013110 -0.007195 0.370460 2 C -0.025870 0.377118 -0.001130 -0.001340 0.000373 -0.035411 3 C 0.005211 -0.054228 0.000338 0.001183 0.000207 -0.008951 4 C 0.000207 0.000339 -0.054235 -0.008944 0.005210 0.001184 5 C 0.000373 -0.001128 0.377119 -0.035401 -0.025868 -0.001338 6 C -0.007200 0.000338 -0.054237 0.370458 0.364841 -0.013106 7 H 0.567496 -0.007024 0.000054 0.000861 -0.001472 -0.041528 8 H -0.007024 0.617592 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617629 0.005750 -0.007030 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575624 -0.041531 -0.003858 11 H -0.001472 0.000054 -0.007030 -0.041531 0.567509 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003858 0.000862 0.575635 13 H -0.000208 -0.007027 0.000054 -0.000008 -0.000002 -0.000053 14 H -0.000054 0.005749 -0.000051 -0.000173 -0.000008 0.005014 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008952 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001342 0.000374 3 C 0.364842 0.370462 -0.013106 -0.007188 4 C -0.007187 -0.013099 0.370460 0.364841 5 C 0.000372 -0.001338 -0.035407 -0.025869 6 C 0.000207 0.001183 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007027 0.005749 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000173 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000053 0.005014 -0.000174 -0.000008 13 H 0.567499 -0.041531 0.000860 -0.001471 14 H -0.041531 0.575623 -0.003855 0.000861 15 H 0.000860 -0.003855 0.575632 -0.041531 16 H -0.001471 0.000861 -0.041531 0.567508 Mulliken charges: 1 1 C -0.338346 2 C -0.020110 3 C -0.338358 4 C -0.338331 5 C -0.020172 6 C -0.338355 7 H 0.144322 8 H 0.117062 9 H 0.117046 10 H 0.145587 11 H 0.144311 12 H 0.145573 13 H 0.144313 14 H 0.145574 15 H 0.145576 16 H 0.144307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048451 2 C 0.096952 3 C -0.048471 4 C -0.048448 5 C 0.096874 6 C -0.048456 Electronic spatial extent (au): = 605.4673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= -0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4898 YY= -35.5682 ZZ= -35.6107 XY= 0.0006 XZ= -0.0014 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6003 YY= 2.3214 ZZ= 2.2789 XY= 0.0006 XZ= -0.0014 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0007 ZZZ= -1.2108 XYY= 0.0009 XXY= -0.0001 XXZ= 2.5223 XZZ= 0.0011 YZZ= -0.0004 YYZ= 1.5481 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0877 YYYY= -319.0445 ZZZZ= -94.8509 XXXY= 0.0046 XXXZ= -0.0099 YYYX= 0.0048 YYYZ= 0.0006 ZZZX= -0.0011 ZZZY= 0.0002 XXYY= -119.4623 XXZZ= -79.0166 YYZZ= -70.2719 XXYZ= -0.0009 YYXZ= -0.0013 ZZXY= -0.0019 N-N= 2.251537029295D+02 E-N=-9.924548258198D+02 KE= 2.321694931680D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FTS|RB3LYP|6-31G(d)|C6H10|JB713|17-Dec- 2015|0||# opt=(calcfc,qst2,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-0.8888135293, -2.2535195851,1.4195081185|C,-0.5908195972,-0.9428023337,1.7861034673| C,-0.6719683927,0.117506433,0.8859456268|C,0.8740381762,-0.3615408501, -0.6140737627|C,1.4105340951,-1.5628425982,-0.1556069013|C,0.657429992 4,-2.7326109637,-0.0799059585|H,-0.7602470638,-3.0574102666,2.13974071 09|H,0.0405845217,-0.8027805486,2.664889181|H,2.301946833,-1.503122980 3,0.470786069|H,-0.1101675508,-2.9129949733,-0.8278828303|H,1.10143913 77,-3.6338510288,0.334978482|H,-1.6699987803,-2.4290976451,0.684564882 8|H,-0.3782897837,1.1156349207,1.2005853246|H,-1.4391262166,0.09627465 83,0.1163789371|H,0.1202942904,-0.3870171211,-1.3966574387|H,1.4827548 778,0.5389554125,-0.6052835386||Version=EM64W-G09RevD.01|State=1-A|HF= -234.5430788|RMSD=6.831e-009|RMSF=8.683e-006|Dipole=-0.0171477,-0.0022 47,-0.0167096|Quadrupole=-0.8153691,1.482863,-0.6674939,0.7807821,2.43 49163,-0.7618366|PG=C01 [X(C6H10)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 20 minutes 46.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:30:20 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=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8888135293,-2.2535195851,1.4195081185 C,0,-0.5908195972,-0.9428023337,1.7861034673 C,0,-0.6719683927,0.117506433,0.8859456268 C,0,0.8740381762,-0.3615408501,-0.6140737627 C,0,1.4105340951,-1.5628425982,-0.1556069013 C,0,0.6574299924,-2.7326109637,-0.0799059585 H,0,-0.7602470638,-3.0574102666,2.1397407109 H,0,0.0405845217,-0.8027805486,2.664889181 H,0,2.301946833,-1.5031229803,0.470786069 H,0,-0.1101675508,-2.9129949733,-0.8278828303 H,0,1.1014391377,-3.6338510288,0.334978482 H,0,-1.6699987803,-2.4290976451,0.6845648828 H,0,-0.3782897837,1.1156349207,1.2005853246 H,0,-1.4391262166,0.0962746583,0.1163789371 H,0,0.1202942904,-0.3870171211,-1.3966574387 H,0,1.4827548778,0.5389554125,-0.6052835386 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) 2.2065 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2067 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 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) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4846 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7431 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9233 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.935 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5209 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4316 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2418 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1558 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1551 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4833 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7409 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9291 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.936 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5135 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.432 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4897 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.497 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9464 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9329 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7361 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4326 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2521 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1489 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1518 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4978 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.503 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.941 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9278 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7396 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4293 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.245 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.1903 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6995 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2641 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -33.9869 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5777 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0307 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0024 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8729 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.9298 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.0984 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0263 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9395 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0323 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.157 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.227 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6805 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 33.9974 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2085 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2451 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5671 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0047 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9695 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.9033 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8919 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.134 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0068 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9787 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0045 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1227 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2065 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2287 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0032 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5616 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6754 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2402 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1931 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.027 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6627 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2415 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5384 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2281 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 -0.888814 -2.253520 1.419508 2 6 0 -0.590820 -0.942802 1.786103 3 6 0 -0.671968 0.117506 0.885946 4 6 0 0.874038 -0.361541 -0.614074 5 6 0 1.410534 -1.562843 -0.155607 6 6 0 0.657430 -2.732611 -0.079906 7 1 0 -0.760247 -3.057410 2.139741 8 1 0 0.040585 -0.802781 2.664889 9 1 0 2.301947 -1.503123 0.470786 10 1 0 -0.110168 -2.912995 -0.827883 11 1 0 1.101439 -3.633851 0.334978 12 1 0 -1.669999 -2.429098 0.684565 13 1 0 -0.378290 1.115635 1.200585 14 1 0 -1.439126 0.096275 0.116379 15 1 0 0.120294 -0.387017 -1.396657 16 1 0 1.482755 0.538955 -0.605284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.439974 1.393242 0.000000 4 C 3.289785 2.871328 2.206735 0.000000 5 C 2.871415 2.856590 2.871449 1.393250 0.000000 6 C 2.206500 2.871155 3.289884 2.440129 1.393289 7 H 1.086970 2.150658 3.414658 4.185940 3.494945 8 H 2.125888 1.091119 2.125865 3.411882 3.226400 9 H 3.412348 3.226781 3.412179 2.125807 1.091124 10 H 2.468190 3.308415 3.526580 2.743045 2.141822 11 H 2.653794 3.494459 4.185836 3.414736 2.150649 12 H 1.086839 2.141749 2.742592 3.526099 3.308469 13 H 3.414640 2.150620 1.086971 2.653933 3.494766 14 H 2.742722 2.141795 1.086837 2.468580 3.308657 15 H 3.526034 3.308254 2.468299 1.086838 2.141843 16 H 4.185933 3.494860 2.654094 1.086971 2.150577 6 7 8 9 10 6 C 0.000000 7 H 2.653702 0.000000 8 H 3.411546 2.449585 0.000000 9 H 2.125873 3.818147 3.227743 0.000000 10 H 1.086837 3.041422 4.083526 3.081002 0.000000 11 H 1.086971 2.656186 3.816917 2.449421 1.827531 12 H 2.468494 1.827556 3.081020 4.084052 2.225922 13 H 4.185854 4.294439 2.449481 3.817613 4.518455 14 H 3.526566 3.807965 3.081030 4.084030 3.422494 15 H 2.743020 4.518016 4.083549 3.081014 2.599458 16 H 3.414722 5.049759 3.817609 2.449303 3.808269 11 12 13 14 15 11 H 0.000000 12 H 3.042123 0.000000 13 H 5.049405 3.807876 0.000000 14 H 4.518417 2.598777 1.827559 0.000000 15 H 3.808299 3.421510 3.041746 2.225903 0.000000 16 H 4.294393 4.518064 2.656541 3.042064 1.827566 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 1.103305 1.219954 -0.177231 2 6 0 1.428184 0.000042 0.412210 3 6 0 1.103420 -1.220020 -0.176943 4 6 0 -1.103315 -1.220028 -0.177252 5 6 0 -1.428406 -0.000042 0.411897 6 6 0 -1.103195 1.220101 -0.176952 7 1 0 1.328220 2.147272 0.343345 8 1 0 1.613428 0.000168 1.487489 9 1 0 -1.614315 -0.000201 1.487066 10 1 0 -1.112869 1.299913 -1.260811 11 1 0 -1.327967 2.147190 0.344095 12 1 0 1.113053 1.299155 -1.261137 13 1 0 1.328156 -2.147167 0.344015 14 1 0 1.113313 -1.299622 -1.260816 15 1 0 -1.112590 -1.299545 -1.261137 16 1 0 -1.328384 -2.147203 0.343514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424909 3.5674258 2.2807329 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 225.1537029295 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: "\\icnas3.cc.ic.ac.uk\jb713\Transition states\Tut part 2\BOAT631.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) = -234.543078802 A.U. after 1 cycles NFock= 1 Conv=0.58D-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 8.40D+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 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-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= 7.76D-08 6.27D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-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= 5.33D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79550 -0.75757 -0.68437 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52548 -0.47617 -0.44915 -0.43517 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36753 -0.35434 -0.34042 Alpha occ. eigenvalues -- -0.33399 -0.22862 -0.21277 Alpha virt. eigenvalues -- 0.00177 0.00842 0.09663 0.11575 0.12932 Alpha virt. eigenvalues -- 0.13494 0.14038 0.17730 0.18733 0.19101 Alpha virt. eigenvalues -- 0.19581 0.23223 0.23473 0.26873 0.32844 Alpha virt. eigenvalues -- 0.36266 0.40848 0.48508 0.49962 0.54633 Alpha virt. eigenvalues -- 0.55121 0.55846 0.58262 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64524 0.64802 0.67150 0.70485 0.72808 Alpha virt. eigenvalues -- 0.78199 0.79571 0.83975 0.85401 0.87106 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89978 0.91144 0.92632 Alpha virt. eigenvalues -- 0.94178 0.95475 0.98046 1.01385 1.09310 Alpha virt. eigenvalues -- 1.13651 1.21515 1.21898 1.27758 1.42526 Alpha virt. eigenvalues -- 1.53010 1.53101 1.53259 1.60722 1.64538 Alpha virt. eigenvalues -- 1.73589 1.78178 1.81230 1.86663 1.89413 Alpha virt. eigenvalues -- 1.96353 2.01931 2.05451 2.05803 2.06414 Alpha virt. eigenvalues -- 2.07101 2.13709 2.17977 2.25921 2.25977 Alpha virt. eigenvalues -- 2.30145 2.31332 2.35467 2.50895 2.51911 Alpha virt. eigenvalues -- 2.56673 2.58125 2.76031 2.81153 2.85080 Alpha virt. eigenvalues -- 2.89319 4.11770 4.27093 4.29072 4.38728 Alpha virt. eigenvalues -- 4.42734 4.53570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092702 0.566512 -0.042799 -0.021203 -0.023333 0.107713 2 C 0.566512 4.723751 0.566574 -0.023321 -0.041577 -0.023326 3 C -0.042799 0.566574 5.092715 0.107627 -0.023316 -0.021211 4 C -0.021203 -0.023321 0.107627 5.092669 0.566584 -0.042801 5 C -0.023333 -0.041577 -0.023316 0.566584 4.723797 0.566503 6 C 0.107713 -0.023326 -0.021211 -0.042801 0.566503 5.092725 7 H 0.364843 -0.025870 0.005211 0.000207 0.000373 -0.007200 8 H -0.054232 0.377118 -0.054228 0.000339 -0.001128 0.000338 9 H 0.000340 -0.001130 0.000338 -0.054235 0.377119 -0.054237 10 H -0.013110 -0.001340 0.001183 -0.008945 -0.035401 0.370458 11 H -0.007195 0.000373 0.000207 0.005210 -0.025868 0.364841 12 H 0.370460 -0.035411 -0.008951 0.001184 -0.001338 -0.013106 13 H 0.005211 -0.025870 0.364842 -0.007187 0.000372 0.000207 14 H -0.008952 -0.035405 0.370462 -0.013099 -0.001338 0.001183 15 H 0.001184 -0.001342 -0.013106 0.370460 -0.035407 -0.008943 16 H 0.000207 0.000374 -0.007188 0.364841 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364843 -0.054232 0.000340 -0.013110 -0.007195 0.370460 2 C -0.025870 0.377118 -0.001130 -0.001340 0.000373 -0.035411 3 C 0.005211 -0.054228 0.000338 0.001183 0.000207 -0.008951 4 C 0.000207 0.000339 -0.054235 -0.008945 0.005210 0.001184 5 C 0.000373 -0.001128 0.377119 -0.035401 -0.025868 -0.001338 6 C -0.007200 0.000338 -0.054237 0.370458 0.364841 -0.013106 7 H 0.567496 -0.007024 0.000054 0.000861 -0.001472 -0.041528 8 H -0.007024 0.617592 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617630 0.005750 -0.007030 -0.000051 10 H 0.000861 -0.000051 0.005750 0.575624 -0.041531 -0.003858 11 H -0.001472 0.000054 -0.007030 -0.041531 0.567509 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003858 0.000862 0.575635 13 H -0.000208 -0.007027 0.000054 -0.000008 -0.000002 -0.000053 14 H -0.000054 0.005749 -0.000051 -0.000173 -0.000008 0.005014 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008952 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001342 0.000374 3 C 0.364842 0.370462 -0.013106 -0.007188 4 C -0.007187 -0.013099 0.370460 0.364841 5 C 0.000372 -0.001338 -0.035407 -0.025869 6 C 0.000207 0.001183 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007027 0.005749 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000173 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000053 0.005014 -0.000174 -0.000008 13 H 0.567499 -0.041531 0.000860 -0.001471 14 H -0.041531 0.575623 -0.003855 0.000861 15 H 0.000860 -0.003855 0.575633 -0.041531 16 H -0.001471 0.000861 -0.041531 0.567508 Mulliken charges: 1 1 C -0.338346 2 C -0.020111 3 C -0.338359 4 C -0.338331 5 C -0.020172 6 C -0.338354 7 H 0.144322 8 H 0.117062 9 H 0.117046 10 H 0.145587 11 H 0.144311 12 H 0.145573 13 H 0.144313 14 H 0.145575 15 H 0.145576 16 H 0.144307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048451 2 C 0.096951 3 C -0.048471 4 C -0.048448 5 C 0.096874 6 C -0.048455 APT charges: 1 1 C 0.081403 2 C -0.122168 3 C 0.081306 4 C 0.081390 5 C -0.122167 6 C 0.081360 7 H -0.008513 8 H 0.004280 9 H 0.004248 10 H -0.013893 11 H -0.008544 12 H -0.013907 13 H -0.008504 14 H -0.013883 15 H -0.013884 16 H -0.008524 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058983 2 C -0.117888 3 C 0.058919 4 C 0.058982 5 C -0.117918 6 C 0.058923 Electronic spatial extent (au): = 605.4673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0001 Z= -0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4898 YY= -35.5682 ZZ= -35.6107 XY= 0.0006 XZ= -0.0014 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6003 YY= 2.3214 ZZ= 2.2789 XY= 0.0006 XZ= -0.0014 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0007 ZZZ= -1.2108 XYY= 0.0009 XXY= -0.0001 XXZ= 2.5223 XZZ= 0.0011 YZZ= -0.0004 YYZ= 1.5481 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0877 YYYY= -319.0445 ZZZZ= -94.8509 XXXY= 0.0046 XXXZ= -0.0099 YYYX= 0.0048 YYYZ= 0.0006 ZZZX= -0.0011 ZZZY= 0.0002 XXYY= -119.4623 XXZZ= -79.0166 YYZZ= -70.2719 XXYZ= -0.0009 YYXZ= -0.0013 ZZXY= -0.0019 N-N= 2.251537029295D+02 E-N=-9.924548269489D+02 KE= 2.321694935292D+02 Exact polarizability: 72.792 0.000 80.955 -0.004 0.001 55.245 Approx polarizability: 124.881 -0.001 140.149 -0.005 0.006 81.680 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 --- -532.0924 -11.2372 -0.0005 0.0006 0.0007 1.4666 Low frequencies --- 7.3150 133.8931 259.9881 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5926946 1.2037849 0.5234105 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 -- -532.0924 133.8931 259.9881 Red. masses -- 9.1941 2.2396 6.7936 Frc consts -- 1.5337 0.0237 0.2706 IR Inten -- 0.3285 0.0000 0.2926 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 0.01 9 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 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 -0.03 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 -0.03 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 15 1 -0.15 -0.03 -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 -- 338.9551 382.8871 400.7233 Red. masses -- 4.4920 2.0917 2.0879 Frc consts -- 0.3041 0.1807 0.1975 IR Inten -- 0.0000 5.5382 0.1598 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 0.03 0.05 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.17 0.00 -0.10 3 6 -0.21 0.16 0.05 -0.08 0.01 0.08 -0.04 -0.03 0.05 4 6 -0.21 -0.16 -0.05 -0.08 -0.01 -0.08 0.04 -0.04 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 -0.08 0.04 0.04 0.05 7 1 0.24 0.15 -0.04 -0.02 0.00 0.05 0.07 -0.02 0.09 8 1 0.00 0.17 0.00 0.54 0.00 -0.06 0.52 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.06 -0.52 0.00 -0.17 10 1 0.21 -0.16 0.05 -0.26 -0.01 -0.09 0.18 0.17 0.06 11 1 0.24 -0.15 0.04 -0.02 0.00 -0.05 -0.07 -0.02 0.11 12 1 0.21 0.16 -0.05 -0.26 0.01 0.09 -0.18 0.16 0.06 13 1 -0.24 0.15 0.04 -0.02 0.00 0.05 0.07 0.02 0.09 14 1 -0.21 0.16 0.05 -0.26 -0.01 0.09 -0.18 -0.16 0.06 15 1 -0.21 -0.16 -0.05 -0.26 0.01 -0.09 0.18 -0.17 0.06 16 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.05 -0.07 0.02 0.11 7 8 9 A A A Frequencies -- 403.3210 436.5521 746.9133 Red. masses -- 1.7302 1.8297 1.4156 Frc consts -- 0.1658 0.2054 0.4653 IR Inten -- 2.7715 0.0482 0.0121 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 0.01 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 0.06 0.00 0.11 -0.26 0.00 -0.06 -0.23 0.00 0.06 9 1 0.07 0.00 -0.11 0.26 0.00 -0.06 0.23 0.00 0.06 10 1 -0.07 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 -0.06 -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 -0.06 0.37 -0.06 0.10 -0.34 0.04 0.21 -0.08 -0.01 15 1 -0.07 -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 -- 767.7118 783.8309 833.5448 Red. masses -- 1.4566 1.1046 1.0999 Frc consts -- 0.5058 0.3999 0.4503 IR Inten -- 39.9320 2.2936 22.6998 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 0.30 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 0.32 -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 0.19 0.37 0.06 -0.01 14 1 0.14 -0.03 -0.02 0.28 -0.18 -0.03 0.32 -0.06 -0.02 15 1 0.14 0.03 0.02 -0.28 -0.18 -0.03 -0.32 -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 -- 864.1790 961.5424 981.4088 Red. masses -- 1.1930 1.0614 1.2478 Frc consts -- 0.5249 0.5782 0.7081 IR Inten -- 0.0001 0.0000 2.4859 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 -0.08 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 -0.16 0.05 0.22 0.28 -0.01 -0.27 -0.03 0.00 11 1 -0.30 0.08 -0.17 -0.21 -0.17 0.16 -0.35 -0.01 -0.08 12 1 0.29 0.16 -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 0.16 0.05 -0.22 -0.28 -0.01 0.27 0.03 0.00 15 1 -0.29 -0.16 -0.05 -0.22 0.28 0.01 -0.27 0.03 0.00 16 1 0.30 0.08 0.17 0.21 -0.17 -0.16 -0.35 0.01 -0.08 16 17 18 A A A Frequencies -- 991.0653 1013.0979 1020.8096 Red. masses -- 1.0818 1.3831 1.2405 Frc consts -- 0.6260 0.8364 0.7616 IR Inten -- 0.0905 0.2651 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 -0.07 -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 0.07 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 -- 1037.5541 1039.8715 1079.9648 Red. masses -- 1.4054 1.4102 1.3605 Frc consts -- 0.8914 0.8984 0.9349 IR Inten -- 0.1338 42.6267 0.0456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 0.00 -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 0.00 0.08 -0.03 -0.01 -0.08 -0.01 4 6 0.01 0.09 -0.02 0.00 -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 0.00 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 -0.02 9 1 -0.33 0.00 -0.07 0.44 0.00 0.09 -0.42 0.00 -0.03 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 0.17 -0.11 12 1 0.25 0.08 0.00 0.21 0.07 -0.01 0.31 -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 0.21 -0.07 -0.01 0.31 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 -0.17 -0.11 22 23 24 A A A Frequencies -- 1080.9141 1284.7421 1287.3636 Red. masses -- 1.3341 1.3791 2.1694 Frc consts -- 0.9183 1.3412 2.1183 IR Inten -- 7.0845 0.8775 0.2202 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 -0.04 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 0.03 0.09 4 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -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 0.02 0.02 8 1 -0.29 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 9 1 -0.27 0.00 -0.03 0.00 0.55 0.00 -0.06 0.00 0.18 10 1 -0.36 -0.09 -0.02 -0.18 -0.21 0.05 0.05 0.43 -0.07 11 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.03 -0.02 12 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.05 -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 -0.05 0.04 0.42 0.07 15 1 -0.36 0.09 -0.02 0.18 -0.21 -0.04 0.05 -0.43 -0.07 16 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 25 26 27 A A A Frequencies -- 1294.3236 1304.3216 1447.5500 Red. masses -- 2.0124 1.2588 1.3222 Frc consts -- 1.9864 1.2618 1.6324 IR Inten -- 0.5655 0.0000 4.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 0.02 -0.03 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 -0.03 -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 0.16 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 0.42 -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 -0.42 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 15 1 0.16 -0.41 -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 -- 1459.3444 1543.2009 1557.0576 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4916 1.8804 1.8470 IR Inten -- 0.0000 0.3475 5.4792 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 0.19 -0.31 -0.03 0.15 -0.33 -0.02 0.15 -0.33 8 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 -0.25 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 -0.20 0.31 -0.03 -0.16 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 0.19 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 0.15 0.33 0.02 -0.15 -0.33 31 32 33 A A A Frequencies -- 1574.8514 1638.5916 3133.7885 Red. masses -- 1.8746 3.4675 1.0845 Frc consts -- 2.7393 5.4854 6.2753 IR Inten -- 0.1993 0.0000 8.7206 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 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.68 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 -- 3137.1299 3147.5303 3151.6539 Red. masses -- 1.0856 1.0582 1.0613 Frc consts -- 6.2951 6.1768 6.2111 IR Inten -- 33.3069 0.0000 10.5773 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 -0.25 -0.15 8 1 0.12 0.00 0.69 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.67 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 0.25 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 -0.26 0.15 37 38 39 A A A Frequencies -- 3156.6688 3162.4103 3225.8751 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1952 6.2434 6.8460 IR Inten -- 31.5016 5.2808 0.0000 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 -0.29 -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 -0.03 0.31 11 1 0.07 -0.29 -0.17 -0.06 0.28 0.17 -0.08 0.33 0.19 12 1 0.00 -0.02 0.37 -0.01 0.02 -0.36 0.00 0.02 -0.31 13 1 0.07 -0.29 0.17 0.06 -0.28 0.17 0.08 -0.33 0.18 14 1 0.00 -0.02 -0.37 -0.01 -0.02 -0.36 0.00 0.02 0.31 15 1 0.00 -0.02 -0.36 0.01 -0.02 -0.36 0.00 -0.02 -0.31 16 1 -0.07 -0.29 0.17 -0.06 -0.28 0.17 0.08 0.33 -0.18 40 41 42 A A A Frequencies -- 3227.0115 3236.9984 3240.8042 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8449 6.8829 6.8957 IR Inten -- 1.1616 14.5362 48.3704 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 -- 406.24534 505.89453 791.29880 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) 0.21321 0.17121 0.10946 Rotational constants (GHZ): 4.44249 3.56743 2.28073 1 imaginary frequencies ignored. Zero-point vibrational energy 369466.3 (Joules/Mol) 88.30457 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.64 374.06 487.68 550.89 576.55 (Kelvin) 580.29 628.10 1074.64 1104.56 1127.76 1199.28 1243.36 1383.44 1412.03 1425.92 1457.62 1468.72 1492.81 1496.14 1553.83 1555.19 1848.46 1852.23 1862.24 1876.63 2082.70 2099.67 2220.32 2240.26 2265.86 2357.56 4508.82 4513.62 4528.59 4534.52 4541.74 4550.00 4641.31 4642.94 4657.31 4662.79 Zero-point correction= 0.140722 (Hartree/Particle) Thermal correction to Energy= 0.147066 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111298 Sum of electronic and zero-point Energies= -234.402357 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.532 77.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.508 18.570 11.550 Vibration 1 0.613 1.919 2.889 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.028 Vibration 5 0.767 1.469 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.838 Q Log10(Q) Ln(Q) Total Bot 0.640748D-51 -51.193313 -117.876959 Total V=0 0.342223D+14 13.534309 31.163899 Vib (Bot) 0.151862D-63 -63.818551 -146.947645 Vib (Bot) 1 0.152109D+01 0.182155 0.419428 Vib (Bot) 2 0.747084D+00 -0.126631 -0.291578 Vib (Bot) 3 0.548177D+00 -0.261079 -0.601156 Vib (Bot) 4 0.471261D+00 -0.326738 -0.752343 Vib (Bot) 5 0.444551D+00 -0.352078 -0.810690 Vib (Bot) 6 0.440845D+00 -0.355714 -0.819062 Vib (Bot) 7 0.397076D+00 -0.401126 -0.923627 Vib (V=0) 0.811094D+01 0.909071 2.093213 Vib (V=0) 1 0.210116D+01 0.322460 0.742491 Vib (V=0) 2 0.139896D+01 0.145806 0.335731 Vib (V=0) 3 0.124196D+01 0.094106 0.216687 Vib (V=0) 4 0.118709D+01 0.074482 0.171501 Vib (V=0) 5 0.116905D+01 0.067832 0.156190 Vib (V=0) 6 0.116659D+01 0.066919 0.154086 Vib (V=0) 7 0.113849D+01 0.056329 0.129703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144358D+06 5.159441 11.880052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019794 -0.000008861 -0.000005902 2 6 -0.000024559 0.000014985 -0.000010730 3 6 0.000007800 0.000004212 0.000020686 4 6 0.000006743 -0.000019530 -0.000010231 5 6 -0.000000412 0.000001876 -0.000003441 6 6 -0.000019798 0.000008956 -0.000000816 7 1 0.000009962 0.000002343 0.000000484 8 1 -0.000011862 0.000001441 0.000005914 9 1 -0.000000094 -0.000002543 -0.000002709 10 1 0.000002051 -0.000000762 -0.000003541 11 1 0.000006958 0.000004285 0.000000223 12 1 -0.000004952 -0.000002214 0.000005508 13 1 0.000006557 -0.000002414 0.000000752 14 1 0.000000025 -0.000000814 0.000000701 15 1 0.000006357 -0.000003598 -0.000004143 16 1 -0.000004571 0.000002637 0.000007245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024559 RMS 0.000008680 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014302 RMS 0.000004664 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 --- -0.03682 0.00227 0.00730 0.00806 0.01303 Eigenvalues --- 0.01450 0.02372 0.02475 0.02973 0.03103 Eigenvalues --- 0.03789 0.03890 0.04159 0.04859 0.05282 Eigenvalues --- 0.05338 0.05491 0.05497 0.05608 0.05876 Eigenvalues --- 0.06533 0.06992 0.07609 0.10540 0.10796 Eigenvalues --- 0.12087 0.13105 0.17798 0.34679 0.34925 Eigenvalues --- 0.35537 0.35675 0.35863 0.36065 0.36092 Eigenvalues --- 0.36133 0.36158 0.36375 0.37890 0.43299 Eigenvalues --- 0.43562 0.51520 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D34 D21 1 -0.57638 0.57625 0.11780 0.11770 -0.11762 D6 D38 D33 D18 D5 1 -0.11761 0.11549 0.11544 -0.11534 -0.11533 Angle between quadratic step and forces= 61.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028291 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R2 4.16968 0.00000 0.00000 0.00010 0.00010 4.16978 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63285 -0.00001 0.00000 0.00003 0.00003 2.63288 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17013 0.00001 0.00000 -0.00034 -0.00034 4.16978 R8 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R9 2.05382 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63286 -0.00001 0.00000 0.00002 0.00002 2.63288 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 R13 2.63293 -0.00001 0.00000 -0.00006 -0.00006 2.63288 R14 2.06193 0.00000 0.00000 -0.00001 -0.00001 2.06192 R15 2.05382 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05408 0.00000 0.00000 0.00000 0.00000 2.05408 A1 1.80615 0.00001 0.00000 0.00015 0.00015 1.80630 A2 2.08991 0.00000 0.00000 -0.00012 -0.00012 2.08979 A3 2.07560 0.00000 0.00000 0.00011 0.00011 2.07571 A4 1.77910 0.00000 0.00000 0.00005 0.00005 1.77915 A5 1.57989 0.00000 0.00000 -0.00018 -0.00018 1.57971 A6 1.99721 0.00000 0.00000 0.00001 0.00001 1.99722 A7 2.13352 0.00000 0.00000 0.00014 0.00014 2.13366 A8 2.04475 0.00000 0.00000 -0.00008 -0.00008 2.04467 A9 2.04474 0.00000 0.00000 -0.00007 -0.00007 2.04467 A10 1.80612 0.00000 0.00000 0.00017 0.00017 1.80630 A11 2.08987 0.00000 0.00000 -0.00008 -0.00008 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77912 0.00000 0.00000 0.00003 0.00003 1.77915 A14 1.57976 0.00000 0.00000 -0.00005 -0.00005 1.57971 A15 1.99722 0.00000 0.00000 0.00000 0.00000 1.99722 A16 1.80624 0.00000 0.00000 0.00006 0.00006 1.80630 A17 1.57947 0.00001 0.00000 0.00024 0.00024 1.57971 A18 1.77930 -0.00001 0.00000 -0.00015 -0.00015 1.77915 A19 2.07577 0.00000 0.00000 -0.00006 -0.00006 2.07571 A20 2.08979 0.00000 0.00000 0.00000 0.00000 2.08979 A21 1.99722 0.00000 0.00000 -0.00001 -0.00001 1.99722 A22 2.13370 0.00000 0.00000 -0.00004 -0.00004 2.13366 A23 2.04463 0.00000 0.00000 0.00004 0.00004 2.04467 A24 2.04468 0.00000 0.00000 -0.00001 -0.00001 2.04467 A25 1.80638 0.00000 0.00000 -0.00008 -0.00008 1.80630 A26 1.57958 0.00000 0.00000 0.00013 0.00013 1.57971 A27 1.77921 0.00000 0.00000 -0.00006 -0.00006 1.77915 A28 2.07568 0.00000 0.00000 0.00003 0.00003 2.07571 A29 2.08985 -0.00001 0.00000 -0.00006 -0.00006 2.08979 A30 1.99717 0.00000 0.00000 0.00005 0.00005 1.99722 D1 1.12129 -0.00001 0.00000 -0.00067 -0.00067 1.12062 D2 -1.64393 -0.00001 0.00000 -0.00063 -0.00063 -1.64456 D3 3.08399 -0.00001 0.00000 -0.00056 -0.00056 3.08342 D4 0.31877 0.00000 0.00000 -0.00053 -0.00053 0.31824 D5 -0.59318 -0.00001 0.00000 -0.00058 -0.00058 -0.59376 D6 2.92478 -0.00001 0.00000 -0.00054 -0.00054 2.92424 D7 -0.00054 0.00001 0.00000 0.00054 0.00054 0.00000 D8 -2.09444 0.00000 0.00000 0.00048 0.00048 -2.09396 D9 2.17944 0.00000 0.00000 0.00041 0.00041 2.17985 D10 -2.18044 0.00001 0.00000 0.00059 0.00059 -2.17985 D11 2.00885 0.00000 0.00000 0.00053 0.00053 2.00938 D12 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D13 2.09334 0.00001 0.00000 0.00062 0.00062 2.09396 D14 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D15 -2.00987 0.00000 0.00000 0.00049 0.00049 -2.00938 D16 -1.12097 0.00001 0.00000 0.00035 0.00035 -1.12062 D17 -3.08366 0.00001 0.00000 0.00023 0.00023 -3.08342 D18 0.59337 0.00001 0.00000 0.00040 0.00040 0.59376 D19 1.64425 0.00001 0.00000 0.00032 0.00032 1.64456 D20 -0.31844 0.00000 0.00000 0.00020 0.00020 -0.31824 D21 -2.92460 0.00000 0.00000 0.00036 0.00036 -2.92424 D22 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D23 2.09386 0.00000 0.00000 0.00010 0.00010 2.09396 D24 -2.17997 0.00000 0.00000 0.00012 0.00012 -2.17985 D25 2.17977 0.00000 0.00000 0.00007 0.00007 2.17985 D26 -2.00947 0.00000 0.00000 0.00009 0.00009 -2.00938 D27 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D28 -2.09402 0.00000 0.00000 0.00006 0.00006 -2.09396 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D30 2.00927 0.00000 0.00000 0.00011 0.00011 2.00938 D31 1.12061 0.00000 0.00000 0.00000 0.00000 1.12062 D32 -1.64460 0.00000 0.00000 0.00004 0.00004 -1.64456 D33 -0.59347 -0.00001 0.00000 -0.00029 -0.00029 -0.59376 D34 2.92450 0.00000 0.00000 -0.00026 -0.00026 2.92424 D35 3.08357 -0.00001 0.00000 -0.00014 -0.00014 3.08342 D36 0.31835 0.00000 0.00000 -0.00011 -0.00011 0.31824 D37 -1.12038 0.00000 0.00000 -0.00024 -0.00024 -1.12062 D38 0.59388 0.00000 0.00000 -0.00012 -0.00012 0.59376 D39 -3.08335 0.00000 0.00000 -0.00008 -0.00008 -3.08342 D40 1.64482 0.00000 0.00000 -0.00026 -0.00026 1.64456 D41 -2.92410 0.00000 0.00000 -0.00014 -0.00014 -2.92424 D42 -0.31814 0.00000 0.00000 -0.00010 -0.00010 -0.31824 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001004 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-2.595659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2065 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2067 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4846 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7431 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9233 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.935 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5209 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4316 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2418 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1558 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1551 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4833 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7409 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9291 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.936 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5135 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.432 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4897 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.497 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9464 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9329 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7361 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4326 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2521 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1489 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1518 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4978 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.503 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.941 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9278 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7396 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4293 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.245 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.1903 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6995 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2641 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -33.9869 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5777 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0307 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.0024 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8729 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9298 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.0984 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0263 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9395 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0323 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.157 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.227 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6805 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 33.9974 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2085 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2451 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5671 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0047 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9695 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.9033 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8919 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.134 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0068 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9787 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0045 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1227 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2065 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2287 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0032 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5616 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6754 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2402 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1931 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.027 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6627 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2415 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5384 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:33:15 2015.