Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4712. 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 08-Dec-2015 ****************************************** %chk=D:\Transition states\Tut part 2\e2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21707 -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 estimate D2E/DX2 ! ! R2 R(1,6) 2.4081 3.2267 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.4059 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3713 1.5528 3.2267 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R10 R(4,5) 1.424 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4188 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.7329 64.105 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.7878 121.8666 112.7364 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.8022 121.8239 112.8457 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.4401 98.0776 111.201 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.5652 108.8317 112.3193 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.8641 116.3092 107.7137 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.443 124.8103 124.8076 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3373 119.6789 115.5069 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.1423 115.5031 119.6772 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.5129 100.0 64.0919 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.4126 112.7354 121.8667 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.3501 112.8461 121.8236 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.0621 111.2 98.0659 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.503 112.3207 108.8633 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.6453 107.7138 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4471 100.0 64.105 estimate D2E/DX2 ! ! A17 A(3,4,15) 110.6008 112.3193 108.8317 estimate D2E/DX2 ! ! A18 A(3,4,16) 107.9064 111.201 98.0776 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.0068 112.8457 121.8239 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0452 112.7364 121.8666 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.8074 107.7137 116.3092 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.1866 124.8076 124.8103 estimate D2E/DX2 ! ! A23 A(4,5,9) 116.7844 115.5069 119.6789 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.8795 119.6772 115.5031 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.6615 64.0919 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 104.5926 108.8633 112.3207 estimate D2E/DX2 ! ! A27 A(1,6,11) 97.5685 98.0659 111.2 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.1967 121.8236 112.8461 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.3018 121.8667 112.7354 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.6737 116.3095 107.7138 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 106.1415 95.8761 114.6983 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -77.1244 -83.0643 -64.2486 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.5867 179.1072 -127.1343 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 20.1474 0.1668 53.9189 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -1.7221 -1.0747 -4.8225 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.012 179.9849 176.2306 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1328 0.0002 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.2849 -116.9705 -119.9055 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.5469 121.5984 119.2958 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.0778 -121.5906 -119.2973 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.77 121.4387 120.7973 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.6018 0.0076 -0.0015 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.6416 116.9847 119.9044 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.5106 0.014 -0.0011 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.6788 -121.417 -120.7998 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -106.4945 -114.6734 -95.8911 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6555 127.1606 -179.0979 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.5 4.8491 1.0918 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 76.7956 64.3066 83.0149 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -32.0543 -53.8594 -0.1918 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -168.2099 -176.1708 179.9979 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0804 0.0 0.0002 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.2923 119.9044 116.9847 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.1244 -119.2973 -121.5906 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7213 119.2958 121.5984 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.0667 -120.7998 -121.417 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.4835 -0.0015 0.0076 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.821 -119.9055 -116.9705 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.3909 -0.0011 0.014 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.9741 120.7973 121.4387 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 104.7327 114.6983 95.8761 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.7115 -64.2486 -83.0643 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -4.6773 -4.8225 -1.0747 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 179.8785 176.2306 179.9849 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -148.9112 -127.1343 179.1072 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6446 53.9189 0.1668 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -104.2977 -95.8911 -114.6734 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.2152 1.0918 4.8491 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 161.8794 -179.0979 127.1606 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.1012 83.0149 64.3066 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 173.1836 179.9979 -176.1708 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.7218 -0.1918 -53.8594 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -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: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6702578703 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724306. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.438251145 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17734 -11.17419 -11.17400 -11.17237 -11.16899 Alpha occ. eigenvalues -- -11.16460 -1.11102 -1.01798 -0.92943 -0.88051 Alpha occ. eigenvalues -- -0.82016 -0.71563 -0.66675 -0.61333 -0.60566 Alpha occ. eigenvalues -- -0.56962 -0.54185 -0.53568 -0.51064 -0.49295 Alpha occ. eigenvalues -- -0.45222 -0.27270 -0.24910 Alpha virt. eigenvalues -- 0.10664 0.11264 0.24295 0.29386 0.31162 Alpha virt. eigenvalues -- 0.31987 0.34880 0.35121 0.36179 0.36459 Alpha virt. eigenvalues -- 0.37260 0.39893 0.48332 0.50284 0.54346 Alpha virt. eigenvalues -- 0.57955 0.62574 0.82494 0.85968 0.95187 Alpha virt. eigenvalues -- 0.96661 0.98215 1.02230 1.03009 1.03715 Alpha virt. eigenvalues -- 1.05012 1.07581 1.11276 1.16840 1.22064 Alpha virt. eigenvalues -- 1.23331 1.26205 1.27751 1.31731 1.32162 Alpha virt. eigenvalues -- 1.35811 1.36215 1.37080 1.37432 1.38431 Alpha virt. eigenvalues -- 1.44898 1.45797 1.60746 1.62803 1.70805 Alpha virt. eigenvalues -- 1.78003 1.83202 2.07085 2.13358 2.38550 Alpha virt. eigenvalues -- 3.02088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295570 0.495520 -0.078533 -0.004413 -0.065806 -0.011490 2 C 0.495520 5.856222 0.433230 -0.058293 -0.500002 -0.061211 3 C -0.078533 0.433230 5.267436 0.074715 -0.062659 -0.004581 4 C -0.004413 -0.058293 0.074715 5.248491 0.438570 -0.071368 5 C -0.065806 -0.500002 -0.062659 0.438570 5.851841 0.503376 6 C -0.011490 -0.061211 -0.004581 -0.071368 0.503376 5.273358 7 H 0.392516 -0.050021 0.002155 -0.000029 0.000899 -0.001262 8 H -0.043814 0.423535 -0.042000 0.002442 -0.045754 0.001597 9 H 0.001033 -0.032828 0.001415 -0.046736 0.415394 -0.045145 10 H -0.001225 0.001238 0.000151 0.000675 -0.050844 0.393628 11 H -0.001214 0.000732 -0.000030 0.001842 -0.047470 0.390810 12 H 0.397922 -0.053302 0.000232 0.000144 0.001029 -0.000885 13 H 0.002394 -0.050164 0.391000 -0.002070 0.000511 -0.000012 14 H -0.000614 -0.055006 0.396093 -0.000651 0.001192 0.000138 15 H 0.000155 0.001392 -0.001204 0.392194 -0.052306 0.000193 16 H -0.000016 0.000423 -0.002369 0.390240 -0.047700 0.001961 7 8 9 10 11 12 1 C 0.392516 -0.043814 0.001033 -0.001225 -0.001214 0.397922 2 C -0.050021 0.423535 -0.032828 0.001238 0.000732 -0.053302 3 C 0.002155 -0.042000 0.001415 0.000151 -0.000030 0.000232 4 C -0.000029 0.002442 -0.046736 0.000675 0.001842 0.000144 5 C 0.000899 -0.045754 0.415394 -0.050844 -0.047470 0.001029 6 C -0.001262 0.001597 -0.045145 0.393628 0.390810 -0.000885 7 H 0.467009 -0.000893 0.000120 0.000009 -0.000124 -0.023851 8 H -0.000893 0.472775 -0.020880 -0.000068 0.000102 0.002000 9 H 0.000120 -0.020880 0.493338 0.001954 -0.000715 -0.000062 10 H 0.000009 -0.000068 0.001954 0.460554 -0.021898 -0.000159 11 H -0.000124 0.000102 -0.000715 -0.021898 0.457831 0.000003 12 H -0.023851 0.002000 -0.000062 -0.000159 0.000003 0.467148 13 H -0.000062 -0.002196 0.000120 0.000001 -0.000001 -0.000003 14 H 0.000039 0.002251 -0.000074 -0.000015 0.000001 0.001684 15 H 0.000001 -0.000081 0.002226 0.001490 0.000020 -0.000016 16 H 0.000000 0.000095 -0.001840 -0.000010 -0.000044 0.000001 13 14 15 16 1 C 0.002394 -0.000614 0.000155 -0.000016 2 C -0.050164 -0.055006 0.001392 0.000423 3 C 0.391000 0.396093 -0.001204 -0.002369 4 C -0.002070 -0.000651 0.392194 0.390240 5 C 0.000511 0.001192 -0.052306 -0.047700 6 C -0.000012 0.000138 0.000193 0.001961 7 H -0.000062 0.000039 0.000001 0.000000 8 H -0.002196 0.002251 -0.000081 0.000095 9 H 0.000120 -0.000074 0.002226 -0.001840 10 H 0.000001 -0.000015 0.001490 -0.000010 11 H -0.000001 0.000001 0.000020 -0.000044 12 H -0.000003 0.001684 -0.000016 0.000001 13 H 0.483411 -0.032977 0.000010 -0.000117 14 H -0.032977 0.483933 -0.000155 0.000005 15 H 0.000010 -0.000155 0.475512 -0.028346 16 H -0.000117 0.000005 -0.028346 0.471158 Mulliken charges: 1 1 C -0.377987 2 C -0.351465 3 C -0.375050 4 C -0.365752 5 C -0.340271 6 C -0.369105 7 H 0.213493 8 H 0.250889 9 H 0.232679 10 H 0.214521 11 H 0.220154 12 H 0.208112 13 H 0.210153 14 H 0.204155 15 H 0.208915 16 H 0.216559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043618 2 C -0.100576 3 C 0.039258 4 C 0.059721 5 C -0.107591 6 C 0.065570 Electronic spatial extent (au): = 591.8340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0818 Y= 0.2600 Z= 0.3165 Tot= 0.4177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1209 YY= -36.9586 ZZ= -36.6798 XY= 0.1576 XZ= 0.2206 YZ= -0.2542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2012 YY= 1.9612 ZZ= 2.2400 XY= 0.1576 XZ= 0.2206 YZ= -0.2542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7376 YYY= 2.9963 ZZZ= -0.1561 XYY= -0.3909 XXY= -2.7813 XXZ= -5.9092 XZZ= 0.2619 YZZ= 0.6125 YYZ= 2.8290 XYZ= 0.1852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.4472 YYYY= -330.3678 ZZZZ= -91.0358 XXXY= 1.6311 XXXZ= -0.2615 YYYX= 0.0649 YYYZ= 0.1922 ZZZX= 1.0863 ZZZY= -0.9786 XXYY= -104.7222 XXZZ= -74.9423 YYZZ= -71.6608 XXYZ= -0.4308 YYXZ= 0.1482 ZZXY= 0.1557 N-N= 2.286702578703D+02 E-N=-9.952803802624D+02 KE= 2.310968007572D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004242079 0.050709157 0.017318052 2 6 -0.136346734 0.006649197 0.103327933 3 6 -0.001214556 -0.017433831 0.013332788 4 6 0.001062144 -0.033361565 0.015308439 5 6 0.085349972 -0.061126838 -0.125118371 6 6 0.027908451 0.059491567 -0.002256326 7 1 0.010170538 -0.000560469 -0.010362540 8 1 -0.039579919 0.010041480 0.025693990 9 1 0.037178230 -0.014478441 -0.043991589 10 1 0.002990413 0.002908379 0.003809147 11 1 -0.008452665 0.007035280 0.005866071 12 1 0.006765302 0.000723992 -0.004202302 13 1 0.019098234 -0.002457474 -0.009153839 14 1 0.005900158 -0.008589704 -0.011067185 15 1 -0.005365023 -0.002539997 0.006472704 16 1 -0.009706625 0.002989269 0.015023028 ------------------------------------------------------------------- Cartesian Forces: Max 0.136346734 RMS 0.038847964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105367890 RMS 0.031749760 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01793 0.01826 0.02046 0.03212 Eigenvalues --- 0.03439 0.03844 0.04295 0.05091 0.05151 Eigenvalues --- 0.05209 0.05360 0.05656 0.06094 0.07367 Eigenvalues --- 0.07600 0.07762 0.08127 0.08272 0.08755 Eigenvalues --- 0.08763 0.10212 0.10399 0.12379 0.15945 Eigenvalues --- 0.15971 0.17506 0.21970 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36059 0.36368 0.36368 0.38491 0.40678 Eigenvalues --- 0.43362 0.442081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D14 D15 D30 D11 1 0.22870 0.22422 0.22301 0.22267 0.22132 D12 D26 D27 D28 D23 1 0.22010 0.22006 0.21403 0.20171 0.20003 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06534 -0.06534 0.02007 0.05656 2 R2 -0.57862 0.57862 -0.01339 0.01793 3 R3 0.00421 -0.00421 0.01436 0.01826 4 R4 0.00350 -0.00350 0.01627 0.02046 5 R5 -0.06749 0.06749 0.04010 0.03212 6 R6 0.00000 0.00000 -0.05058 0.03439 7 R7 0.57860 -0.57860 0.00013 0.03844 8 R8 -0.00422 0.00422 0.06522 0.04295 9 R9 -0.00350 0.00350 0.00311 0.05091 10 R10 -0.06575 0.06575 -0.00622 0.05151 11 R11 -0.00350 0.00350 -0.00049 0.05209 12 R12 -0.00421 0.00421 0.00592 0.05360 13 R13 0.06789 -0.06789 -0.00021 0.00753 14 R14 0.00000 0.00000 -0.00045 0.06094 15 R15 0.00350 -0.00350 -0.00557 0.07367 16 R16 0.00422 -0.00422 -0.00961 0.07600 17 A1 0.11251 -0.11251 -0.00221 0.07762 18 A2 -0.02100 0.02100 -0.00422 0.08127 19 A3 -0.02465 0.02465 0.00198 0.08272 20 A4 0.03815 -0.03815 0.00047 0.08755 21 A5 0.00765 -0.00765 0.00125 0.08763 22 A6 -0.02173 0.02173 -0.02955 0.10212 23 A7 -0.00013 0.00013 -0.06896 0.10399 24 A8 -0.01385 0.01385 -0.00421 0.12379 25 A9 0.01379 -0.01379 -0.00095 0.15945 26 A10 -0.11219 0.11219 0.00015 0.15971 27 A11 0.04112 -0.04112 0.00119 0.17506 28 A12 0.03874 -0.03874 0.04990 0.21970 29 A13 -0.03828 0.03828 -0.00112 0.36028 30 A14 -0.00489 0.00489 -0.00270 0.36030 31 A15 0.03110 -0.03110 0.00068 0.36030 32 A16 -0.11347 0.11347 -0.00254 0.36030 33 A17 -0.00807 0.00807 0.00113 0.36056 34 A18 -0.03952 0.03952 -0.00299 0.36058 35 A19 0.03045 -0.03045 0.00052 0.36058 36 A20 0.03667 -0.03667 -0.00321 0.36059 37 A21 0.02844 -0.02844 -0.00195 0.36368 38 A22 0.00037 -0.00037 -0.01678 0.36368 39 A23 0.01228 -0.01228 -0.02204 0.38491 40 A24 -0.01287 0.01287 -0.01012 0.40678 41 A25 0.11343 -0.11343 -0.02178 0.43362 42 A26 0.00104 -0.00104 -0.05699 0.44208 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=6.295376268D-02 Lambda=-1.07380524D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.108 Iteration 1 RMS(Cart)= 0.03380968 RMS(Int)= 0.00304804 Iteration 2 RMS(Cart)= 0.00429110 RMS(Int)= 0.00026832 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00026831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64737 -0.07156 0.00000 0.01547 0.01546 2.66283 R2 4.55065 0.10537 0.00000 -0.16222 -0.16229 4.38835 R3 2.03990 -0.00494 0.00000 0.00087 0.00087 2.04077 R4 2.04035 -0.00434 0.00000 0.00069 0.00069 2.04105 R5 2.65672 -0.04040 0.00000 -0.02695 -0.02697 2.62975 R6 2.03511 -0.02097 0.00000 -0.00241 -0.00241 2.03269 R7 4.48104 0.07975 0.00000 0.22893 0.22900 4.71004 R8 2.03991 -0.00240 0.00000 -0.00172 -0.00172 2.03819 R9 2.04035 -0.00191 0.00000 -0.00142 -0.00142 2.03893 R10 2.69099 -0.05547 0.00000 -0.02824 -0.02824 2.66275 R11 2.04035 -0.00330 0.00000 -0.00158 -0.00158 2.03877 R12 2.03990 -0.00414 0.00000 -0.00192 -0.00192 2.03798 R13 2.68120 -0.08649 0.00000 0.01438 0.01440 2.69560 R14 2.03511 -0.02648 0.00000 -0.00304 -0.00304 2.03206 R15 2.04035 -0.00528 0.00000 0.00059 0.00059 2.04093 R16 2.03991 -0.00605 0.00000 0.00074 0.00074 2.04065 A1 1.42651 0.03222 0.00000 0.04843 0.04832 1.47483 A2 2.10814 -0.00226 0.00000 -0.00795 -0.00908 2.09906 A3 2.09094 -0.00599 0.00000 -0.00981 -0.01017 2.08077 A4 1.75301 0.01453 0.00000 0.01624 0.01659 1.76960 A5 1.91227 -0.04699 0.00000 -0.00873 -0.00863 1.90364 A6 2.00476 0.00776 0.00000 -0.00615 -0.00652 1.99823 A7 2.17194 0.05000 0.00000 0.00711 0.00710 2.17904 A8 2.04792 -0.02425 0.00000 -0.00809 -0.00811 2.03981 A9 2.06197 -0.02434 0.00000 0.00138 0.00137 2.06334 A10 1.44012 0.04021 0.00000 -0.02713 -0.02717 1.41295 A11 2.08414 -0.00731 0.00000 0.01270 0.01219 2.09633 A12 2.06560 -0.01154 0.00000 0.01061 0.01006 2.07566 A13 1.92095 0.00832 0.00000 -0.01191 -0.01176 1.90918 A14 2.01591 -0.04926 0.00000 -0.01376 -0.01360 2.00231 A15 1.89622 0.01710 0.00000 0.01405 0.01362 1.90984 A16 1.43897 0.04486 0.00000 -0.02688 -0.02689 1.41209 A17 1.93035 -0.04827 0.00000 -0.01434 -0.01420 1.91615 A18 1.88332 0.00770 0.00000 -0.01208 -0.01197 1.87135 A19 2.07706 -0.00892 0.00000 0.00840 0.00782 2.08488 A20 2.09518 -0.00924 0.00000 0.01082 0.01027 2.10546 A21 1.95141 0.01404 0.00000 0.01217 0.01174 1.96314 A22 2.18492 0.04194 0.00000 0.00543 0.00545 2.19036 A23 2.03827 -0.02045 0.00000 0.00156 0.00153 2.03981 A24 2.05738 -0.02297 0.00000 -0.00757 -0.00759 2.04980 A25 1.42526 0.03967 0.00000 0.04999 0.04991 1.47517 A26 1.82549 -0.04623 0.00000 -0.01045 -0.01042 1.81506 A27 1.70289 0.01211 0.00000 0.01499 0.01530 1.71819 A28 2.09783 -0.00478 0.00000 -0.00583 -0.00617 2.09166 A29 2.11712 -0.00304 0.00000 -0.00536 -0.00651 2.11061 A30 2.03634 0.00588 0.00000 -0.00378 -0.00409 2.03225 D1 1.85252 -0.06693 0.00000 -0.00097 -0.00102 1.85150 D2 -1.34608 -0.03797 0.00000 0.00728 0.00723 -1.33884 D3 -2.73295 -0.03107 0.00000 0.04672 0.04649 -2.68646 D4 0.35164 -0.00211 0.00000 0.05497 0.05474 0.40638 D5 -0.03006 -0.03046 0.00000 -0.01747 -0.01736 -0.04741 D6 3.05454 -0.00149 0.00000 -0.00922 -0.00911 3.04543 D7 -0.00232 0.00171 0.00000 0.00021 0.00020 -0.00212 D8 -2.08191 -0.00298 0.00000 -0.00481 -0.00458 -2.08649 D9 2.10394 0.00020 0.00000 -0.00322 -0.00269 2.10125 D10 -2.09575 0.00075 0.00000 0.00306 0.00254 -2.09322 D11 2.10783 -0.00394 0.00000 -0.00196 -0.00224 2.10559 D12 0.01050 -0.00076 0.00000 -0.00037 -0.00035 0.01015 D13 2.07069 0.00446 0.00000 0.00531 0.00506 2.07575 D14 -0.00891 -0.00023 0.00000 0.00029 0.00028 -0.00863 D15 -2.10624 0.00296 0.00000 0.00188 0.00217 -2.10407 D16 -1.85868 0.06350 0.00000 0.03935 0.03929 -1.81939 D17 2.52472 0.03218 0.00000 0.06730 0.06749 2.59221 D18 0.14835 0.02752 0.00000 0.01029 0.01012 0.15847 D19 1.34034 0.03430 0.00000 0.03132 0.03121 1.37155 D20 -0.55945 0.00298 0.00000 0.05927 0.05942 -0.50003 D21 -2.93582 -0.00168 0.00000 0.00226 0.00205 -2.93377 D22 0.00140 -0.00254 0.00000 -0.00065 -0.00066 0.00075 D23 2.06459 0.00139 0.00000 -0.00195 -0.00187 2.06272 D24 -2.07911 -0.00632 0.00000 -0.00372 -0.00377 -2.08288 D25 2.07208 0.00393 0.00000 0.00295 0.00299 2.07507 D26 -2.14792 0.00786 0.00000 0.00165 0.00177 -2.14615 D27 -0.00844 0.00015 0.00000 -0.00012 -0.00012 -0.00856 D28 -2.05636 -0.00349 0.00000 0.00173 0.00165 -2.05471 D29 0.00682 0.00044 0.00000 0.00043 0.00043 0.00725 D30 2.14630 -0.00727 0.00000 -0.00134 -0.00146 2.14484 D31 1.82793 -0.06125 0.00000 -0.03974 -0.03966 1.78827 D32 -1.23415 -0.03742 0.00000 -0.03057 -0.03046 -1.26461 D33 -0.08163 -0.02978 0.00000 -0.00924 -0.00909 -0.09073 D34 3.13947 -0.00595 0.00000 -0.00007 0.00010 3.13958 D35 -2.59899 -0.02735 0.00000 -0.06851 -0.06867 -2.66766 D36 0.62212 -0.00352 0.00000 -0.05935 -0.05947 0.56265 D37 -1.82034 0.06392 0.00000 0.00129 0.00133 -1.81901 D38 -0.03866 0.03290 0.00000 0.01753 0.01747 -0.02119 D39 2.82533 0.02558 0.00000 -0.04687 -0.04671 2.77861 D40 1.24095 0.04000 0.00000 -0.00758 -0.00753 1.23342 D41 3.02262 0.00898 0.00000 0.00866 0.00861 3.03123 D42 -0.39657 0.00166 0.00000 -0.05575 -0.05558 -0.45215 Item Value Threshold Converged? Maximum Force 0.105368 0.000450 NO RMS Force 0.031750 0.000300 NO Maximum Displacement 0.090546 0.001800 NO RMS Displacement 0.036865 0.001200 NO Predicted change in Energy=-1.298269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946308 -2.266626 1.415245 2 6 0 -0.292606 -1.020164 1.482997 3 6 0 -0.778863 0.163537 0.936219 4 6 0 0.977077 -0.356698 -0.754435 5 6 0 1.155760 -1.462923 0.099850 6 6 0 0.687784 -2.786954 -0.150542 7 1 0 -0.765571 -3.017775 2.169800 8 1 0 0.628450 -0.983693 2.037397 9 1 0 1.615698 -1.271772 1.052863 10 1 0 0.129338 -2.998400 -1.050464 11 1 0 1.126231 -3.635240 0.353725 12 1 0 -1.917121 -2.328019 0.945868 13 1 0 -0.555120 1.108437 1.405693 14 1 0 -1.785793 0.184660 0.549193 15 1 0 0.521420 -0.501435 -1.721592 16 1 0 1.679216 0.461846 -0.747746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409108 0.000000 3 C 2.482578 1.391603 0.000000 4 C 3.471995 2.656762 2.492445 0.000000 5 C 2.606702 2.051072 2.662264 1.409065 0.000000 6 C 2.322216 2.598300 3.469510 2.520817 1.426449 7 H 1.079927 2.164681 3.412131 4.320798 3.223937 8 H 2.124348 1.075655 2.123501 2.882532 2.064414 9 H 2.772171 1.972295 2.794215 2.124035 1.075320 10 H 2.787872 3.241895 3.843122 2.790141 2.175881 11 H 2.700991 3.182292 4.289451 3.463972 2.187302 12 H 1.080075 2.153611 2.739265 3.892751 3.302534 13 H 3.397671 2.146119 1.078565 3.026615 3.353241 14 H 2.731956 2.133822 1.078955 3.102573 3.401348 15 H 3.887142 3.346806 3.032637 1.078872 2.155110 16 H 4.360787 3.325755 2.994474 1.078452 2.167293 6 7 8 9 10 6 C 0.000000 7 H 2.747637 0.000000 8 H 2.835904 2.469477 0.000000 9 H 2.145922 3.156979 1.423712 0.000000 10 H 1.080014 3.342355 3.720625 3.100725 0.000000 11 H 1.079867 2.694125 3.180132 2.512837 1.836059 12 H 2.863261 1.816546 3.078730 3.688890 2.936451 13 H 4.375014 4.201639 2.485335 3.240730 4.833974 14 H 3.929211 3.731328 3.067306 3.734303 4.044564 15 H 2.778393 4.809495 3.791309 3.080335 2.615144 16 H 3.448810 5.157210 3.309186 2.500331 3.803559 11 12 13 14 15 11 H 0.000000 12 H 3.364737 0.000000 13 H 5.141600 3.725012 0.000000 14 H 4.807258 2.547185 1.761111 0.000000 15 H 3.807030 4.049473 3.678388 3.309142 0.000000 16 H 4.278451 4.856470 3.169800 3.710143 1.793538 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 1.190077 1.211182 -0.190743 2 6 0 1.009971 -0.043854 0.424100 3 6 0 1.204562 -1.271329 -0.201998 4 6 0 -1.287379 -1.221263 -0.203814 5 6 0 -1.040306 0.012996 0.429449 6 6 0 -1.130639 1.294640 -0.190217 7 1 0 1.434827 2.078631 0.404129 8 1 0 0.743995 -0.040982 1.466348 9 1 0 -0.679399 -0.023736 1.441730 10 1 0 -1.389572 1.368877 -1.236101 11 1 0 -1.257020 2.189351 0.401080 12 1 0 1.544472 1.252880 -1.210168 13 1 0 1.545186 -2.121401 0.367786 14 1 0 1.656229 -1.291693 -1.181654 15 1 0 -1.652181 -1.232993 -1.219071 16 1 0 -1.624246 -2.073161 0.365263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3276719 3.8433368 2.3587588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9091771792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.004144 0.000167 0.006059 Ang= -0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724277. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.460801780 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015376341 0.017738313 -0.009886726 2 6 -0.117750665 0.043626555 0.082750591 3 6 -0.015039596 -0.030870527 0.043845698 4 6 0.026044903 -0.058953053 0.009565481 5 6 0.076892520 -0.014971183 -0.120382674 6 6 -0.008335334 0.039538469 0.015357079 7 1 0.007788496 0.002120907 -0.007272127 8 1 -0.030857441 0.007815447 0.019932638 9 1 0.030961443 -0.012543432 -0.035069189 10 1 0.004815672 0.002713003 0.003099510 11 1 -0.004311602 0.007384033 0.002545572 12 1 0.006408088 0.001188591 -0.002731838 13 1 0.020717795 -0.001186623 -0.012203787 14 1 0.005583293 -0.007670336 -0.011748442 15 1 -0.005894691 -0.001639685 0.005770140 16 1 -0.012399222 0.005709521 0.016428073 ------------------------------------------------------------------- Cartesian Forces: Max 0.120382674 RMS 0.034906946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087556814 RMS 0.026894208 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 --- -0.15832 0.00740 0.01803 0.01841 0.02105 Eigenvalues --- 0.03272 0.03701 0.03949 0.04977 0.05019 Eigenvalues --- 0.05265 0.05481 0.05666 0.06030 0.07417 Eigenvalues --- 0.07602 0.07836 0.08029 0.08143 0.08523 Eigenvalues --- 0.08651 0.10251 0.11028 0.12304 0.15929 Eigenvalues --- 0.15973 0.17551 0.21803 0.35976 0.36030 Eigenvalues --- 0.36030 0.36030 0.36038 0.36056 0.36058 Eigenvalues --- 0.36058 0.36085 0.36368 0.36950 0.38632 Eigenvalues --- 0.41853 0.440241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D4 D42 1 0.57183 -0.56981 0.17497 -0.17288 0.17213 D36 D35 D17 D3 D20 1 0.17209 0.17046 -0.17038 -0.17028 -0.16841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06603 -0.06603 -0.02498 -0.15832 2 R2 -0.57183 0.57183 0.00020 0.00740 3 R3 0.00415 -0.00415 0.00465 0.01803 4 R4 0.00345 -0.00345 -0.00701 0.01841 5 R5 -0.06514 0.06514 0.00286 0.02105 6 R6 0.00007 -0.00007 0.00616 0.03272 7 R7 0.56981 -0.56981 -0.01884 0.03701 8 R8 -0.00413 0.00413 -0.00080 0.03949 9 R9 -0.00343 0.00343 -0.01302 0.04977 10 R10 -0.06618 0.06618 -0.00291 0.05019 11 R11 -0.00342 0.00342 0.04261 0.05265 12 R12 -0.00412 0.00412 -0.02026 0.05481 13 R13 0.06588 -0.06588 0.04040 0.05666 14 R14 0.00010 -0.00010 0.00011 0.06030 15 R15 0.00345 -0.00345 -0.00188 0.07417 16 R16 0.00416 -0.00416 -0.00398 0.07602 17 A1 0.11045 -0.11045 0.00258 0.07836 18 A2 -0.02670 0.02670 -0.00410 0.08029 19 A3 -0.02749 0.02749 -0.00262 0.08143 20 A4 0.04399 -0.04399 0.00065 0.08523 21 A5 0.00931 -0.00931 -0.00077 0.08651 22 A6 -0.02539 0.02539 -0.00263 0.10251 23 A7 -0.00006 0.00006 -0.07548 0.11028 24 A8 -0.01287 0.01287 -0.00597 0.12304 25 A9 0.01303 -0.01303 0.00011 0.15929 26 A10 -0.11117 0.11117 0.00111 0.15973 27 A11 0.03851 -0.03851 -0.00034 0.17551 28 A12 0.03675 -0.03675 0.04076 0.21803 29 A13 -0.04564 0.04564 0.00238 0.35976 30 A14 -0.01156 0.01156 -0.00193 0.36030 31 A15 0.03603 -0.03603 -0.00082 0.36030 32 A16 -0.11206 0.11206 -0.00139 0.36030 33 A17 -0.00752 0.00752 -0.00109 0.36038 34 A18 -0.04400 0.04400 -0.00171 0.36056 35 A19 0.02717 -0.02717 -0.00030 0.36058 36 A20 0.03279 -0.03279 -0.00017 0.36058 37 A21 0.02814 -0.02814 -0.00630 0.36085 38 A22 -0.00060 0.00060 0.00000 0.36368 39 A23 0.01349 -0.01349 -0.01964 0.36950 40 A24 -0.01273 0.01273 -0.02026 0.38632 41 A25 0.11137 -0.11137 -0.00774 0.41853 42 A26 0.01011 -0.01011 -0.05369 0.44024 43 A27 0.04429 -0.04429 0.000001000.00000 44 A28 -0.01749 0.01749 0.000001000.00000 45 A29 -0.01936 0.01936 0.000001000.00000 46 A30 -0.01868 0.01868 0.000001000.00000 47 D1 0.05591 -0.05591 0.000001000.00000 48 D2 0.05851 -0.05851 0.000001000.00000 49 D3 0.17028 -0.17028 0.000001000.00000 50 D4 0.17288 -0.17288 0.000001000.00000 51 D5 -0.01399 0.01399 0.000001000.00000 52 D6 -0.01139 0.01139 0.000001000.00000 53 D7 -0.00025 0.00025 0.000001000.00000 54 D8 -0.00836 0.00836 0.000001000.00000 55 D9 -0.00798 0.00798 0.000001000.00000 56 D10 0.00724 -0.00724 0.000001000.00000 57 D11 -0.00088 0.00088 0.000001000.00000 58 D12 -0.00050 0.00050 0.000001000.00000 59 D13 0.00912 -0.00912 0.000001000.00000 60 D14 0.00100 -0.00100 0.000001000.00000 61 D15 0.00138 -0.00138 0.000001000.00000 62 D16 0.05611 -0.05611 0.000001000.00000 63 D17 0.17038 -0.17038 0.000001000.00000 64 D18 -0.01400 0.01400 0.000001000.00000 65 D19 0.05414 -0.05414 0.000001000.00000 66 D20 0.16841 -0.16841 0.000001000.00000 67 D21 -0.01597 0.01597 0.000001000.00000 68 D22 -0.00040 0.00040 0.000001000.00000 69 D23 -0.00774 0.00774 0.000001000.00000 70 D24 -0.00538 0.00538 0.000001000.00000 71 D25 0.00496 -0.00496 0.000001000.00000 72 D26 -0.00238 0.00238 0.000001000.00000 73 D27 -0.00002 0.00002 0.000001000.00000 74 D28 0.00833 -0.00833 0.000001000.00000 75 D29 0.00099 -0.00099 0.000001000.00000 76 D30 0.00335 -0.00335 0.000001000.00000 77 D31 -0.05509 0.05509 0.000001000.00000 78 D32 -0.05671 0.05671 0.000001000.00000 79 D33 0.01393 -0.01393 0.000001000.00000 80 D34 0.01230 -0.01230 0.000001000.00000 81 D35 -0.17046 0.17046 0.000001000.00000 82 D36 -0.17209 0.17209 0.000001000.00000 83 D37 -0.05684 0.05684 0.000001000.00000 84 D38 0.01733 -0.01733 0.000001000.00000 85 D39 -0.17497 0.17497 0.000001000.00000 86 D40 -0.05401 0.05401 0.000001000.00000 87 D41 0.02017 -0.02017 0.000001000.00000 88 D42 -0.17213 0.17213 0.000001000.00000 RFO step: Lambda0=3.848728230D-03 Lambda=-7.84960031D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.06960510 RMS(Int)= 0.00289157 Iteration 2 RMS(Cart)= 0.00387424 RMS(Int)= 0.00044715 Iteration 3 RMS(Cart)= 0.00000786 RMS(Int)= 0.00044711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66283 -0.03868 0.00000 -0.02692 -0.02694 2.63589 R2 4.38835 0.06485 0.00000 0.21611 0.21614 4.60450 R3 2.04077 -0.00525 0.00000 -0.00393 -0.00393 2.03683 R4 2.04105 -0.00464 0.00000 -0.00345 -0.00345 2.03759 R5 2.62975 -0.06055 0.00000 -0.02671 -0.02671 2.60304 R6 2.03269 -0.01588 0.00000 -0.01024 -0.01024 2.02246 R7 4.71004 0.08756 0.00000 0.09942 0.09939 4.80942 R8 2.03819 -0.00205 0.00000 -0.00088 -0.00088 2.03731 R9 2.03893 -0.00115 0.00000 -0.00035 -0.00035 2.03858 R10 2.66275 -0.07592 0.00000 -0.03845 -0.03844 2.62431 R11 2.03877 -0.00246 0.00000 -0.00122 -0.00122 2.03756 R12 2.03798 -0.00364 0.00000 -0.00192 -0.00192 2.03606 R13 2.69560 -0.05229 0.00000 -0.03684 -0.03682 2.65878 R14 2.03206 -0.02007 0.00000 -0.01293 -0.01293 2.01913 R15 2.04093 -0.00560 0.00000 -0.00409 -0.00409 2.03684 R16 2.04065 -0.00636 0.00000 -0.00467 -0.00467 2.03599 A1 1.47483 0.03268 0.00000 0.04023 0.03951 1.51433 A2 2.09906 -0.00360 0.00000 -0.00142 -0.00165 2.09741 A3 2.08077 -0.00630 0.00000 -0.00559 -0.00488 2.07589 A4 1.76960 0.01041 0.00000 0.00564 0.00589 1.77549 A5 1.90364 -0.03954 0.00000 -0.05503 -0.05494 1.84871 A6 1.99823 0.00757 0.00000 0.01086 0.01052 2.00875 A7 2.17904 0.03848 0.00000 0.03067 0.03024 2.20929 A8 2.03981 -0.01699 0.00000 -0.01031 -0.01069 2.02912 A9 2.06334 -0.02040 0.00000 -0.01818 -0.01857 2.04477 A10 1.41295 0.02649 0.00000 0.06238 0.06177 1.47472 A11 2.09633 -0.00351 0.00000 -0.00848 -0.00922 2.08711 A12 2.07566 -0.00722 0.00000 -0.01376 -0.01244 2.06322 A13 1.90918 0.00740 0.00000 0.00914 0.00944 1.91863 A14 2.00231 -0.04225 0.00000 -0.06107 -0.06109 1.94122 A15 1.90984 0.01455 0.00000 0.01377 0.01331 1.92315 A16 1.41209 0.03240 0.00000 0.06771 0.06703 1.47912 A17 1.91615 -0.04127 0.00000 -0.05668 -0.05662 1.85953 A18 1.87135 0.00605 0.00000 0.01100 0.01148 1.88283 A19 2.08488 -0.00594 0.00000 -0.01067 -0.00936 2.07551 A20 2.10546 -0.00560 0.00000 -0.01042 -0.01151 2.09395 A21 1.96314 0.01187 0.00000 0.00829 0.00788 1.97102 A22 2.19036 0.03145 0.00000 0.02107 0.02118 2.21154 A23 2.03981 -0.01631 0.00000 -0.01339 -0.01374 2.02607 A24 2.04980 -0.01661 0.00000 -0.01048 -0.01084 2.03895 A25 1.47517 0.03835 0.00000 0.04504 0.04435 1.51952 A26 1.81506 -0.03827 0.00000 -0.04893 -0.04879 1.76627 A27 1.71819 0.00934 0.00000 0.00926 0.00965 1.72784 A28 2.09166 -0.00464 0.00000 -0.00477 -0.00399 2.08766 A29 2.11061 -0.00455 0.00000 -0.00398 -0.00453 2.10608 A30 2.03225 0.00560 0.00000 0.00647 0.00630 2.03855 D1 1.85150 -0.05498 0.00000 -0.10770 -0.10798 1.74352 D2 -1.33884 -0.02867 0.00000 -0.05451 -0.05447 -1.39331 D3 -2.68646 -0.02414 0.00000 -0.07802 -0.07836 -2.76482 D4 0.40638 0.00217 0.00000 -0.02483 -0.02484 0.38154 D5 -0.04741 -0.02721 0.00000 -0.06642 -0.06651 -0.11392 D6 3.04543 -0.00090 0.00000 -0.01323 -0.01300 3.03243 D7 -0.00212 0.00181 0.00000 0.00248 0.00251 0.00040 D8 -2.08649 -0.00113 0.00000 -0.00156 -0.00088 -2.08737 D9 2.10125 0.00143 0.00000 0.00345 0.00395 2.10521 D10 -2.09322 -0.00035 0.00000 -0.00322 -0.00357 -2.09678 D11 2.10559 -0.00330 0.00000 -0.00726 -0.00696 2.09863 D12 0.01015 -0.00073 0.00000 -0.00224 -0.00212 0.00803 D13 2.07575 0.00306 0.00000 0.00580 0.00510 2.08084 D14 -0.00863 0.00011 0.00000 0.00175 0.00170 -0.00693 D15 -2.10407 0.00268 0.00000 0.00677 0.00654 -2.09753 D16 -1.81939 0.05711 0.00000 0.09600 0.09618 -1.72321 D17 2.59221 0.03383 0.00000 0.05075 0.05105 2.64326 D18 0.15847 0.02241 0.00000 0.05848 0.05848 0.21695 D19 1.37155 0.03036 0.00000 0.04192 0.04203 1.41358 D20 -0.50003 0.00707 0.00000 -0.00333 -0.00310 -0.50313 D21 -2.93377 -0.00434 0.00000 0.00441 0.00433 -2.92944 D22 0.00075 -0.00204 0.00000 -0.00245 -0.00246 -0.00171 D23 2.06272 0.00164 0.00000 0.00742 0.00618 2.06890 D24 -2.08288 -0.00473 0.00000 -0.00942 -0.01037 -2.09325 D25 2.07507 0.00265 0.00000 0.00826 0.00911 2.08418 D26 -2.14615 0.00633 0.00000 0.01813 0.01775 -2.12839 D27 -0.00856 -0.00004 0.00000 0.00129 0.00120 -0.00736 D28 -2.05471 -0.00300 0.00000 -0.01070 -0.00945 -2.06416 D29 0.00725 0.00068 0.00000 -0.00083 -0.00081 0.00645 D30 2.14484 -0.00569 0.00000 -0.01767 -0.01736 2.12748 D31 1.78827 -0.05454 0.00000 -0.09398 -0.09411 1.69416 D32 -1.26461 -0.03325 0.00000 -0.05473 -0.05473 -1.31934 D33 -0.09073 -0.02462 0.00000 -0.06543 -0.06542 -0.15615 D34 3.13958 -0.00333 0.00000 -0.02619 -0.02604 3.11354 D35 -2.66766 -0.02897 0.00000 -0.04247 -0.04287 -2.71053 D36 0.56265 -0.00768 0.00000 -0.00323 -0.00349 0.55916 D37 -1.81901 0.05237 0.00000 0.10521 0.10539 -1.71362 D38 -0.02119 0.02981 0.00000 0.07413 0.07416 0.05296 D39 2.77861 0.01865 0.00000 0.06763 0.06793 2.84654 D40 1.23342 0.03100 0.00000 0.06564 0.06563 1.29905 D41 3.03123 0.00844 0.00000 0.03456 0.03440 3.06563 D42 -0.45215 -0.00272 0.00000 0.02807 0.02817 -0.42397 Item Value Threshold Converged? Maximum Force 0.087557 0.000450 NO RMS Force 0.026894 0.000300 NO Maximum Displacement 0.283588 0.001800 NO RMS Displacement 0.071408 0.001200 NO Predicted change in Energy=-8.955082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983186 -2.250274 1.459354 2 6 0 -0.378027 -0.997879 1.563775 3 6 0 -0.795071 0.168247 0.960740 4 6 0 0.996389 -0.371623 -0.764493 5 6 0 1.235297 -1.491302 0.021506 6 6 0 0.730993 -2.788186 -0.186622 7 1 0 -0.807411 -3.001331 2.212193 8 1 0 0.500932 -0.945935 2.172169 9 1 0 1.765766 -1.320823 0.933199 10 1 0 0.128823 -2.992185 -1.056987 11 1 0 1.176737 -3.636696 0.305443 12 1 0 -1.925867 -2.332774 0.942476 13 1 0 -0.580929 1.115553 1.428765 14 1 0 -1.775953 0.187912 0.512153 15 1 0 0.487589 -0.495184 -1.707060 16 1 0 1.703511 0.441259 -0.772541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394853 0.000000 3 C 2.476539 1.377471 0.000000 4 C 3.520446 2.775256 2.545037 0.000000 5 C 2.750475 2.285798 2.785437 1.388723 0.000000 6 C 2.436595 2.738432 3.519347 2.498828 1.406964 7 H 1.077845 2.149102 3.407713 4.362306 3.354393 8 H 2.100479 1.070239 2.094895 3.033034 2.337107 9 H 2.949145 2.257824 2.962427 2.091669 1.068477 10 H 2.849380 3.332048 3.861752 2.775890 2.154085 11 H 2.814062 3.311200 4.335323 3.440637 2.164893 12 H 1.078247 2.136297 2.744838 3.911449 3.398414 13 H 3.389918 2.127438 1.078097 3.083830 3.474874 14 H 2.733207 2.113340 1.078770 3.103028 3.482545 15 H 3.907647 3.420578 3.033565 1.078229 2.130554 16 H 4.409541 3.444168 3.053148 1.077434 2.141151 6 7 8 9 10 6 C 0.000000 7 H 2.857696 0.000000 8 H 3.001784 2.436805 0.000000 9 H 2.116106 3.328839 1.809805 0.000000 10 H 1.077849 3.400611 3.840970 3.071461 0.000000 11 H 1.077397 2.824221 3.343886 2.470688 1.835683 12 H 2.922527 1.819366 3.053657 3.827830 2.941840 13 H 4.423776 4.196879 2.443933 3.418844 4.853475 14 H 3.953507 3.741588 3.037345 3.872639 4.025343 15 H 2.762035 4.828907 3.905352 3.047357 2.605057 16 H 3.423216 5.202383 3.470133 2.453234 3.788019 11 12 13 14 15 11 H 0.000000 12 H 3.425226 0.000000 13 H 5.189905 3.733135 0.000000 14 H 4.836190 2.561545 1.768835 0.000000 15 H 3.793967 4.027598 3.683695 3.242708 0.000000 16 H 4.250794 4.879439 3.243315 3.717700 1.796863 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 1.223435 1.230246 -0.188223 2 6 0 1.128607 -0.020894 0.421099 3 6 0 1.257307 -1.246052 -0.195220 4 6 0 -1.287712 -1.237054 -0.198902 5 6 0 -1.157121 -0.003361 0.425197 6 6 0 -1.212969 1.260641 -0.190210 7 1 0 1.452960 2.103490 0.400431 8 1 0 0.931817 -0.021558 1.473090 9 1 0 -0.877906 -0.025681 1.456306 10 1 0 -1.420606 1.330516 -1.245560 11 1 0 -1.370863 2.150756 0.395922 12 1 0 1.520803 1.285349 -1.223187 13 1 0 1.620989 -2.089904 0.368645 14 1 0 1.649197 -1.272871 -1.199933 15 1 0 -1.593345 -1.268775 -1.232420 16 1 0 -1.622322 -2.092476 0.364262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3593959 3.5210700 2.2426412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6830217339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.001015 0.000269 -0.010010 Ang= 1.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.524085727 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012156867 0.018686463 -0.009475987 2 6 -0.063130690 0.012046443 0.046264360 3 6 -0.014054077 -0.016006504 0.020501513 4 6 0.009151880 -0.033741087 0.001771283 5 6 0.033445761 -0.018251820 -0.062407444 6 6 -0.006757822 0.035255993 0.011830787 7 1 0.007656596 0.000239959 -0.007398330 8 1 -0.005625542 0.002599329 0.008129276 9 1 0.016528367 -0.005465134 -0.008651330 10 1 0.003095704 0.000452047 0.002051784 11 1 -0.005408769 0.005181615 0.003560933 12 1 0.004817111 -0.001009973 -0.002940048 13 1 0.018509876 -0.001211496 -0.010918457 14 1 0.005930733 -0.004879502 -0.011511602 15 1 -0.005421286 0.000470953 0.004773396 16 1 -0.010894707 0.005632714 0.014419867 ------------------------------------------------------------------- Cartesian Forces: Max 0.063130690 RMS 0.019099091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037501852 RMS 0.012305955 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17533 0.00678 0.01791 0.01837 0.02116 Eigenvalues --- 0.02863 0.03298 0.04352 0.05105 0.05422 Eigenvalues --- 0.05601 0.05754 0.06039 0.07082 0.07326 Eigenvalues --- 0.07835 0.07869 0.07956 0.08217 0.08289 Eigenvalues --- 0.08452 0.10213 0.12232 0.15820 0.15987 Eigenvalues --- 0.16190 0.17763 0.32224 0.36010 0.36029 Eigenvalues --- 0.36030 0.36030 0.36049 0.36056 0.36058 Eigenvalues --- 0.36058 0.36335 0.36368 0.38646 0.40107 Eigenvalues --- 0.42093 0.496351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D42 D4 1 0.57558 -0.57299 0.17187 0.17024 -0.16999 D3 D35 D36 D17 D20 1 -0.16972 0.16810 0.16809 -0.16639 -0.16605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06592 -0.06592 -0.01071 -0.17533 2 R2 -0.57558 0.57558 0.00026 0.00678 3 R3 0.00418 -0.00418 -0.00400 0.01791 4 R4 0.00348 -0.00348 -0.00351 0.01837 5 R5 -0.06565 0.06565 -0.00317 0.02116 6 R6 0.00008 -0.00008 0.01697 0.02863 7 R7 0.57299 -0.57299 -0.00460 0.03298 8 R8 -0.00415 0.00415 -0.00034 0.04352 9 R9 -0.00345 0.00345 0.01075 0.05105 10 R10 -0.06590 0.06590 0.00071 0.05422 11 R11 -0.00344 0.00344 -0.00222 0.05601 12 R12 -0.00414 0.00414 0.00331 0.05754 13 R13 0.06646 -0.06646 0.00035 0.06039 14 R14 0.00011 -0.00011 0.00198 0.07082 15 R15 0.00348 -0.00348 -0.00129 0.07326 16 R16 0.00419 -0.00419 0.00404 0.07835 17 A1 0.11059 -0.11059 -0.00389 0.07869 18 A2 -0.02920 0.02920 0.00216 0.07956 19 A3 -0.02499 0.02499 -0.00212 0.08217 20 A4 0.04431 -0.04431 0.00086 0.08289 21 A5 0.00875 -0.00875 -0.00919 0.08452 22 A6 -0.02381 0.02381 -0.00204 0.10213 23 A7 -0.00030 0.00030 -0.00083 0.12232 24 A8 -0.01296 0.01296 0.00909 0.15820 25 A9 0.01326 -0.01326 0.00167 0.15987 26 A10 -0.11126 0.11126 0.01867 0.16190 27 A11 0.04299 -0.04299 0.00089 0.17763 28 A12 0.03490 -0.03490 0.01428 0.32224 29 A13 -0.04556 0.04556 -0.00279 0.36010 30 A14 -0.00932 0.00932 -0.00128 0.36029 31 A15 0.03389 -0.03389 -0.00011 0.36030 32 A16 -0.11210 0.11210 -0.00037 0.36030 33 A17 -0.00732 0.00732 -0.00205 0.36049 34 A18 -0.04505 0.04505 0.00055 0.36056 35 A19 0.02644 -0.02644 -0.00019 0.36058 36 A20 0.03826 -0.03826 -0.00026 0.36058 37 A21 0.02773 -0.02773 0.00213 0.36335 38 A22 -0.00048 0.00048 -0.00007 0.36368 39 A23 0.01297 -0.01297 -0.01035 0.38646 40 A24 -0.01240 0.01240 0.00373 0.40107 41 A25 0.11140 -0.11140 -0.00063 0.42093 42 A26 0.00744 -0.00744 -0.04368 0.49635 43 A27 0.04373 -0.04373 0.000001000.00000 44 A28 -0.01586 0.01586 0.000001000.00000 45 A29 -0.02263 0.02263 0.000001000.00000 46 A30 -0.01710 0.01710 0.000001000.00000 47 D1 0.05586 -0.05586 0.000001000.00000 48 D2 0.05613 -0.05613 0.000001000.00000 49 D3 0.16972 -0.16972 0.000001000.00000 50 D4 0.16999 -0.16999 0.000001000.00000 51 D5 -0.01348 0.01348 0.000001000.00000 52 D6 -0.01321 0.01321 0.000001000.00000 53 D7 -0.00035 0.00035 0.000001000.00000 54 D8 -0.00667 0.00667 0.000001000.00000 55 D9 -0.00467 0.00467 0.000001000.00000 56 D10 0.00415 -0.00415 0.000001000.00000 57 D11 -0.00217 0.00217 0.000001000.00000 58 D12 -0.00017 0.00017 0.000001000.00000 59 D13 0.00704 -0.00704 0.000001000.00000 60 D14 0.00071 -0.00071 0.000001000.00000 61 D15 0.00272 -0.00272 0.000001000.00000 62 D16 0.05492 -0.05492 0.000001000.00000 63 D17 0.16639 -0.16639 0.000001000.00000 64 D18 -0.01191 0.01191 0.000001000.00000 65 D19 0.05458 -0.05458 0.000001000.00000 66 D20 0.16605 -0.16605 0.000001000.00000 67 D21 -0.01225 0.01225 0.000001000.00000 68 D22 -0.00043 0.00043 0.000001000.00000 69 D23 -0.00553 0.00553 0.000001000.00000 70 D24 -0.00141 0.00141 0.000001000.00000 71 D25 0.00089 -0.00089 0.000001000.00000 72 D26 -0.00422 0.00422 0.000001000.00000 73 D27 -0.00009 0.00009 0.000001000.00000 74 D28 0.00617 -0.00617 0.000001000.00000 75 D29 0.00106 -0.00106 0.000001000.00000 76 D30 0.00518 -0.00518 0.000001000.00000 77 D31 -0.05471 0.05471 0.000001000.00000 78 D32 -0.05470 0.05470 0.000001000.00000 79 D33 0.01348 -0.01348 0.000001000.00000 80 D34 0.01349 -0.01349 0.000001000.00000 81 D35 -0.16810 0.16810 0.000001000.00000 82 D36 -0.16809 0.16809 0.000001000.00000 83 D37 -0.05592 0.05592 0.000001000.00000 84 D38 0.01511 -0.01511 0.000001000.00000 85 D39 -0.17187 0.17187 0.000001000.00000 86 D40 -0.05429 0.05429 0.000001000.00000 87 D41 0.01674 -0.01674 0.000001000.00000 88 D42 -0.17024 0.17024 0.000001000.00000 RFO step: Lambda0=6.513188632D-04 Lambda=-1.79738449D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05997547 RMS(Int)= 0.00333928 Iteration 2 RMS(Cart)= 0.00350158 RMS(Int)= 0.00135223 Iteration 3 RMS(Cart)= 0.00001724 RMS(Int)= 0.00135218 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.02694 0.00000 -0.02184 -0.02203 2.61386 R2 4.60450 0.01980 0.00000 0.00718 0.00710 4.61160 R3 2.03683 -0.00409 0.00000 -0.00667 -0.00667 2.03016 R4 2.03759 -0.00272 0.00000 -0.00355 -0.00355 2.03404 R5 2.60304 -0.02435 0.00000 -0.01088 -0.01099 2.59205 R6 2.02246 0.00013 0.00000 0.01631 0.01631 2.03877 R7 4.80942 0.02829 0.00000 -0.09351 -0.09343 4.71599 R8 2.03731 -0.00213 0.00000 -0.00335 -0.00335 2.03396 R9 2.03858 -0.00069 0.00000 -0.00023 -0.00023 2.03835 R10 2.62431 -0.03488 0.00000 -0.02626 -0.02615 2.59816 R11 2.03756 -0.00167 0.00000 -0.00162 -0.00162 2.03594 R12 2.03606 -0.00301 0.00000 -0.00422 -0.00422 2.03184 R13 2.65878 -0.03750 0.00000 -0.03838 -0.03819 2.62059 R14 2.01913 -0.00005 0.00000 0.02006 0.02006 2.03919 R15 2.03684 -0.00347 0.00000 -0.00469 -0.00469 2.03215 R16 2.03599 -0.00469 0.00000 -0.00730 -0.00730 2.02869 A1 1.51433 0.01223 0.00000 0.03397 0.03708 1.55141 A2 2.09741 -0.00126 0.00000 0.00658 0.00640 2.10381 A3 2.07589 -0.00109 0.00000 0.01077 0.01061 2.08650 A4 1.77549 0.00245 0.00000 -0.05517 -0.05678 1.71871 A5 1.84871 -0.01858 0.00000 -0.04301 -0.04428 1.80442 A6 2.00875 0.00395 0.00000 0.01323 0.01103 2.01978 A7 2.20929 0.00468 0.00000 -0.04878 -0.05071 2.15858 A8 2.02912 -0.00189 0.00000 0.02683 0.02464 2.05376 A9 2.04477 -0.00285 0.00000 0.02147 0.01923 2.06401 A10 1.47472 0.01038 0.00000 0.05328 0.05653 1.53125 A11 2.08711 -0.00053 0.00000 0.01212 0.01228 2.09940 A12 2.06322 -0.00107 0.00000 0.01688 0.01750 2.08072 A13 1.91863 -0.00174 0.00000 -0.06924 -0.07206 1.84656 A14 1.94122 -0.02224 0.00000 -0.07368 -0.07529 1.86593 A15 1.92315 0.00986 0.00000 0.03163 0.02673 1.94988 A16 1.47912 0.01441 0.00000 0.06086 0.06397 1.54309 A17 1.85953 -0.02029 0.00000 -0.05425 -0.05545 1.80408 A18 1.88283 -0.00229 0.00000 -0.06039 -0.06305 1.81979 A19 2.07551 -0.00127 0.00000 0.00898 0.00935 2.08487 A20 2.09395 -0.00200 0.00000 0.00701 0.00778 2.10173 A21 1.97102 0.00730 0.00000 0.01483 0.01188 1.98291 A22 2.21154 0.00178 0.00000 -0.05650 -0.05775 2.15379 A23 2.02607 0.00015 0.00000 0.03117 0.03052 2.05658 A24 2.03895 -0.00317 0.00000 0.01768 0.01727 2.05622 A25 1.51952 0.01618 0.00000 0.04040 0.04388 1.56340 A26 1.76627 -0.01660 0.00000 -0.01883 -0.02011 1.74616 A27 1.72784 0.00228 0.00000 -0.03935 -0.04091 1.68694 A28 2.08766 -0.00091 0.00000 0.00316 0.00284 2.09050 A29 2.10608 -0.00239 0.00000 -0.00096 -0.00068 2.10540 A30 2.03855 0.00250 0.00000 0.00375 0.00331 2.04186 D1 1.74352 -0.02693 0.00000 -0.11231 -0.11172 1.63180 D2 -1.39331 -0.01073 0.00000 0.01137 0.01140 -1.38191 D3 -2.76482 -0.01705 0.00000 -0.15603 -0.15538 -2.92019 D4 0.38154 -0.00085 0.00000 -0.03235 -0.03226 0.34928 D5 -0.11392 -0.01234 0.00000 -0.08310 -0.08310 -0.19702 D6 3.03243 0.00386 0.00000 0.04058 0.04002 3.07245 D7 0.00040 0.00092 0.00000 0.00389 0.00378 0.00418 D8 -2.08737 -0.00047 0.00000 -0.00635 -0.00638 -2.09376 D9 2.10521 0.00106 0.00000 0.00778 0.00741 2.11261 D10 -2.09678 -0.00047 0.00000 -0.00684 -0.00612 -2.10291 D11 2.09863 -0.00186 0.00000 -0.01707 -0.01629 2.08234 D12 0.00803 -0.00033 0.00000 -0.00294 -0.00250 0.00553 D13 2.08084 0.00163 0.00000 0.02109 0.02050 2.10134 D14 -0.00693 0.00024 0.00000 0.01085 0.01033 0.00341 D15 -2.09753 0.00177 0.00000 0.02498 0.02412 -2.07341 D16 -1.72321 0.02780 0.00000 0.10226 0.10080 -1.62241 D17 2.64326 0.02397 0.00000 0.15066 0.14992 2.79318 D18 0.21695 0.00793 0.00000 0.04872 0.04810 0.26505 D19 1.41358 0.01148 0.00000 -0.02239 -0.02298 1.39061 D20 -0.50313 0.00764 0.00000 0.02601 0.02614 -0.47699 D21 -2.92944 -0.00839 0.00000 -0.07593 -0.07568 -3.00512 D22 -0.00171 -0.00084 0.00000 -0.00034 -0.00009 -0.00180 D23 2.06890 0.00083 0.00000 0.02347 0.02257 2.09147 D24 -2.09325 -0.00315 0.00000 -0.02237 -0.02107 -2.11432 D25 2.08418 0.00219 0.00000 0.02535 0.02389 2.10807 D26 -2.12839 0.00385 0.00000 0.04916 0.04655 -2.08184 D27 -0.00736 -0.00013 0.00000 0.00332 0.00291 -0.00445 D28 -2.06416 -0.00152 0.00000 -0.03197 -0.03035 -2.09451 D29 0.00645 0.00014 0.00000 -0.00816 -0.00768 -0.00124 D30 2.12748 -0.00384 0.00000 -0.05400 -0.05132 2.07616 D31 1.69416 -0.02567 0.00000 -0.09958 -0.09813 1.59603 D32 -1.31934 -0.01343 0.00000 -0.02792 -0.02699 -1.34633 D33 -0.15615 -0.01028 0.00000 -0.07144 -0.07123 -0.22738 D34 3.11354 0.00197 0.00000 0.00022 -0.00010 3.11344 D35 -2.71053 -0.02019 0.00000 -0.13383 -0.13285 -2.84337 D36 0.55916 -0.00795 0.00000 -0.06217 -0.06171 0.49745 D37 -1.71362 0.02476 0.00000 0.10609 0.10528 -1.60834 D38 0.05296 0.01480 0.00000 0.10759 0.10757 0.16053 D39 2.84654 0.01262 0.00000 0.12799 0.12684 2.97338 D40 1.29905 0.01265 0.00000 0.03478 0.03501 1.33406 D41 3.06563 0.00269 0.00000 0.03628 0.03730 3.10293 D42 -0.42397 0.00051 0.00000 0.05668 0.05657 -0.36740 Item Value Threshold Converged? Maximum Force 0.037502 0.000450 NO RMS Force 0.012306 0.000300 NO Maximum Displacement 0.215268 0.001800 NO RMS Displacement 0.061316 0.001200 NO Predicted change in Energy=-2.783130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986261 -2.227118 1.464092 2 6 0 -0.399329 -0.986529 1.636350 3 6 0 -0.786190 0.139173 0.954758 4 6 0 0.970998 -0.399390 -0.733508 5 6 0 1.295460 -1.506898 0.013794 6 6 0 0.729685 -2.756762 -0.188276 7 1 0 -0.790494 -3.024571 2.156841 8 1 0 0.482639 -0.931103 2.255238 9 1 0 1.879681 -1.357397 0.908655 10 1 0 0.111965 -2.930162 -1.051273 11 1 0 1.121497 -3.621913 0.312200 12 1 0 -1.903038 -2.307697 0.905886 13 1 0 -0.538573 1.115465 1.334255 14 1 0 -1.731078 0.140977 0.434499 15 1 0 0.410895 -0.521338 -1.645730 16 1 0 1.611734 0.464042 -0.733711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383193 0.000000 3 C 2.428741 1.371654 0.000000 4 C 3.464231 2.799778 2.495596 0.000000 5 C 2.797916 2.403287 2.815712 1.374886 0.000000 6 C 2.440351 2.781665 3.462779 2.431606 1.386756 7 H 1.074317 2.139518 3.384420 4.283520 3.353683 8 H 2.112637 1.078871 2.108713 3.074706 2.452813 9 H 3.046071 2.420944 3.057567 2.107173 1.079092 10 H 2.833273 3.355958 3.775137 2.691416 2.135582 11 H 2.777580 3.318364 4.265902 3.391284 2.143034 12 H 1.076368 2.130775 2.690150 3.819597 3.415772 13 H 3.374929 2.128152 1.076327 2.974767 3.461805 14 H 2.687507 2.118790 1.078650 2.992900 3.471660 15 H 3.812181 3.412465 2.937996 1.077374 2.123159 16 H 4.338463 3.430120 2.950679 1.075202 2.131525 6 7 8 9 10 6 C 0.000000 7 H 2.807533 0.000000 8 H 3.060200 2.452174 0.000000 9 H 2.117538 3.386336 1.986640 0.000000 10 H 1.075366 3.333968 3.881579 3.072414 0.000000 11 H 1.073536 2.723092 3.379940 2.461429 1.832139 12 H 2.886188 1.821140 3.067119 3.900261 2.877181 13 H 4.349796 4.228476 2.465670 3.484844 4.741418 14 H 3.852284 3.724494 3.060228 3.937960 3.877657 15 H 2.687549 4.708403 3.923086 3.062875 2.499034 16 H 3.383650 5.128003 3.486417 2.467144 3.724349 11 12 13 14 15 11 H 0.000000 12 H 3.350737 0.000000 13 H 5.122810 3.709893 0.000000 14 H 4.723503 2.499556 1.783607 0.000000 15 H 3.735238 3.880220 3.530004 3.058441 0.000000 16 H 4.246091 4.767015 3.053630 3.555766 1.801323 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 1.222411 1.211909 -0.195957 2 6 0 1.189369 -0.010019 0.451364 3 6 0 1.242057 -1.216751 -0.198602 4 6 0 -1.253528 -1.211017 -0.203325 5 6 0 -1.213906 -0.002348 0.450785 6 6 0 -1.217914 1.220329 -0.203538 7 1 0 1.382154 2.118727 0.357504 8 1 0 0.996990 -0.009597 1.512944 9 1 0 -0.989639 -0.007804 1.506301 10 1 0 -1.402113 1.258840 -1.262310 11 1 0 -1.340869 2.134351 0.345939 12 1 0 1.474985 1.252057 -1.241501 13 1 0 1.532076 -2.107015 0.332246 14 1 0 1.557688 -1.246102 -1.229621 15 1 0 -1.500664 -1.238228 -1.251617 16 1 0 -1.521547 -2.107846 0.325751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4587811 3.4805613 2.2735474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3633852357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001697 0.000656 -0.002482 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724212. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554114149 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014323612 0.009545364 -0.004269453 2 6 -0.042492179 0.001469804 0.027842655 3 6 -0.004034321 -0.000496353 0.007820342 4 6 0.003647219 -0.006763488 0.001942037 5 6 0.019501562 -0.017796155 -0.037385843 6 6 -0.003436308 0.019005431 0.014653713 7 1 0.004663719 -0.000569910 -0.004256366 8 1 -0.009177976 0.001895154 0.003660070 9 1 0.007868665 -0.003913019 -0.011580055 10 1 0.001131336 -0.000265783 0.001395758 11 1 -0.003387515 0.001517260 0.002141288 12 1 0.003526989 -0.000567382 -0.002180027 13 1 0.013437148 -0.001903102 -0.007661419 14 1 0.005835369 -0.004855990 -0.006902755 15 1 -0.003900301 -0.000194910 0.004481099 16 1 -0.007507017 0.003893078 0.010298957 ------------------------------------------------------------------- Cartesian Forces: Max 0.042492179 RMS 0.011791071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019647639 RMS 0.007884869 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 --- -0.22275 0.00647 0.01240 0.01826 0.01997 Eigenvalues --- 0.02294 0.03487 0.04485 0.05432 0.05663 Eigenvalues --- 0.05836 0.05905 0.06383 0.07310 0.07368 Eigenvalues --- 0.07735 0.07823 0.07997 0.08096 0.08324 Eigenvalues --- 0.08519 0.09952 0.12593 0.15652 0.15882 Eigenvalues --- 0.16271 0.17607 0.32222 0.36024 0.36030 Eigenvalues --- 0.36030 0.36032 0.36055 0.36058 0.36058 Eigenvalues --- 0.36063 0.36368 0.38346 0.39618 0.40184 Eigenvalues --- 0.42511 0.494101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.57136 -0.55259 0.18450 -0.18357 0.17995 R5 D17 D35 D36 D20 1 -0.17082 0.14803 -0.14487 -0.13793 0.13575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06520 0.17995 -0.00070 -0.22275 2 R2 -0.57250 -0.55259 0.00042 0.00647 3 R3 0.00409 -0.00092 -0.03378 0.01240 4 R4 0.00341 -0.00081 -0.00470 0.01826 5 R5 -0.06642 -0.17082 0.00806 0.01997 6 R6 0.00003 0.01747 0.00954 0.02294 7 R7 0.57485 0.57136 -0.00156 0.03487 8 R8 -0.00422 -0.00234 -0.00039 0.04485 9 R9 -0.00347 0.00109 0.01669 0.05432 10 R10 -0.06662 -0.18357 -0.00284 0.05663 11 R11 -0.00349 0.00060 0.00085 0.05836 12 R12 -0.00423 -0.00258 -0.00290 0.05905 13 R13 0.06578 0.18450 -0.00072 0.06383 14 R14 0.00003 0.02165 -0.00101 0.07310 15 R15 0.00339 -0.00162 0.00391 0.07368 16 R16 0.00408 -0.00160 0.00656 0.07735 17 A1 0.11124 0.11198 0.00713 0.07823 18 A2 -0.02502 -0.01787 -0.00038 0.07997 19 A3 -0.02153 -0.02942 0.00112 0.08096 20 A4 0.04080 -0.00654 -0.00328 0.08324 21 A5 0.00877 0.02477 -0.00506 0.08519 22 A6 -0.01923 -0.00630 0.00191 0.09952 23 A7 -0.00023 -0.04444 -0.00234 0.12593 24 A8 -0.01300 0.02623 0.00668 0.15652 25 A9 0.01312 0.01666 0.00093 0.15882 26 A10 -0.10932 -0.11783 -0.02233 0.16271 27 A11 0.03824 0.03535 0.00101 0.17607 28 A12 0.02942 0.03740 0.02080 0.32222 29 A13 -0.04179 -0.01972 -0.00312 0.36024 30 A14 -0.01085 -0.00031 -0.00006 0.36030 31 A15 0.02715 0.00945 0.00003 0.36030 32 A16 -0.10994 -0.10409 -0.00052 0.36032 33 A17 -0.01055 -0.00144 -0.00075 0.36055 34 A18 -0.04191 -0.02450 0.00057 0.36058 35 A19 0.02360 0.02796 -0.00027 0.36058 36 A20 0.03533 0.03121 -0.00231 0.36063 37 A21 0.02341 0.00770 -0.00032 0.36368 38 A22 -0.00019 -0.04571 0.00774 0.38346 39 A23 0.01275 0.02249 -0.01593 0.39618 40 A24 -0.01279 0.02157 0.00341 0.40184 41 A25 0.11227 0.10397 -0.00440 0.42511 42 A26 0.00713 0.02888 -0.04854 0.49410 43 A27 0.04029 0.00307 0.000001000.00000 44 A28 -0.01551 -0.02154 0.000001000.00000 45 A29 -0.02136 -0.01806 0.000001000.00000 46 A30 -0.01485 -0.00458 0.000001000.00000 47 D1 0.05757 0.06000 0.000001000.00000 48 D2 0.05774 0.07283 0.000001000.00000 49 D3 0.16928 0.11761 0.000001000.00000 50 D4 0.16946 0.13044 0.000001000.00000 51 D5 -0.01443 -0.02992 0.000001000.00000 52 D6 -0.01426 -0.01709 0.000001000.00000 53 D7 -0.00023 0.00319 0.000001000.00000 54 D8 -0.00762 0.00156 0.000001000.00000 55 D9 -0.00456 -0.00117 0.000001000.00000 56 D10 0.00442 0.00361 0.000001000.00000 57 D11 -0.00297 0.00198 0.000001000.00000 58 D12 0.00009 -0.00075 0.000001000.00000 59 D13 0.00788 0.00518 0.000001000.00000 60 D14 0.00049 0.00356 0.000001000.00000 61 D15 0.00354 0.00082 0.000001000.00000 62 D16 0.06134 0.05935 0.000001000.00000 63 D17 0.17026 0.14803 0.000001000.00000 64 D18 -0.00994 -0.00352 0.000001000.00000 65 D19 0.05937 0.04707 0.000001000.00000 66 D20 0.16829 0.13575 0.000001000.00000 67 D21 -0.01191 -0.01580 0.000001000.00000 68 D22 -0.00046 0.00158 0.000001000.00000 69 D23 -0.00557 0.00344 0.000001000.00000 70 D24 -0.00131 0.00126 0.000001000.00000 71 D25 0.00095 0.00007 0.000001000.00000 72 D26 -0.00416 0.00193 0.000001000.00000 73 D27 0.00010 -0.00024 0.000001000.00000 74 D28 0.00581 0.00086 0.000001000.00000 75 D29 0.00071 0.00272 0.000001000.00000 76 D30 0.00496 0.00055 0.000001000.00000 77 D31 -0.06143 -0.05784 0.000001000.00000 78 D32 -0.05870 -0.05090 0.000001000.00000 79 D33 0.01132 0.00052 0.000001000.00000 80 D34 0.01405 0.00746 0.000001000.00000 81 D35 -0.17175 -0.14487 0.000001000.00000 82 D36 -0.16902 -0.13793 0.000001000.00000 83 D37 -0.05717 -0.05881 0.000001000.00000 84 D38 0.01477 0.03281 0.000001000.00000 85 D39 -0.16951 -0.12311 0.000001000.00000 86 D40 -0.05718 -0.06565 0.000001000.00000 87 D41 0.01476 0.02598 0.000001000.00000 88 D42 -0.16952 -0.12995 0.000001000.00000 RFO step: Lambda0=2.198062731D-06 Lambda=-3.88964370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.07380251 RMS(Int)= 0.00362442 Iteration 2 RMS(Cart)= 0.00429348 RMS(Int)= 0.00140271 Iteration 3 RMS(Cart)= 0.00001948 RMS(Int)= 0.00140263 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61386 -0.01583 0.00000 -0.00865 -0.00865 2.60521 R2 4.61160 0.00993 0.00000 -0.10196 -0.10172 4.50987 R3 2.03016 -0.00147 0.00000 -0.00228 -0.00228 2.02788 R4 2.03404 -0.00183 0.00000 -0.00445 -0.00445 2.02959 R5 2.59205 -0.00723 0.00000 0.00302 0.00302 2.59507 R6 2.03877 -0.00531 0.00000 -0.00677 -0.00677 2.03200 R7 4.71599 0.01035 0.00000 -0.14671 -0.14695 4.56905 R8 2.03396 -0.00134 0.00000 -0.00361 -0.00361 2.03035 R9 2.03835 -0.00179 0.00000 -0.00616 -0.00616 2.03219 R10 2.59816 -0.01010 0.00000 0.00298 0.00296 2.60112 R11 2.03594 -0.00174 0.00000 -0.00476 -0.00476 2.03118 R12 2.03184 -0.00135 0.00000 -0.00222 -0.00222 2.02962 R13 2.62059 -0.01878 0.00000 -0.01019 -0.01017 2.61042 R14 2.03919 -0.00589 0.00000 -0.00498 -0.00498 2.03421 R15 2.03215 -0.00173 0.00000 -0.00319 -0.00319 2.02896 R16 2.02869 -0.00146 0.00000 -0.00130 -0.00130 2.02739 A1 1.55141 0.00992 0.00000 0.06291 0.06501 1.61642 A2 2.10381 -0.00052 0.00000 0.00736 0.00753 2.11134 A3 2.08650 -0.00085 0.00000 -0.00170 -0.00072 2.08578 A4 1.71871 0.00204 0.00000 -0.03190 -0.03346 1.68526 A5 1.80442 -0.01440 0.00000 -0.06871 -0.06953 1.73489 A6 2.01978 0.00219 0.00000 0.00909 0.00708 2.02686 A7 2.15858 0.00653 0.00000 -0.02577 -0.02700 2.13158 A8 2.05376 -0.00359 0.00000 0.01058 0.00896 2.06272 A9 2.06401 -0.00407 0.00000 0.00432 0.00275 2.06676 A10 1.53125 0.00996 0.00000 0.07058 0.07255 1.60380 A11 2.09940 -0.00050 0.00000 0.01241 0.01316 2.11256 A12 2.08072 -0.00135 0.00000 0.00272 0.00400 2.08472 A13 1.84656 -0.00248 0.00000 -0.07092 -0.07300 1.77356 A14 1.86593 -0.01707 0.00000 -0.10103 -0.10235 1.76358 A15 1.94988 0.00678 0.00000 0.04069 0.03424 1.98412 A16 1.54309 0.01082 0.00000 0.07126 0.07275 1.61584 A17 1.80408 -0.01524 0.00000 -0.08164 -0.08254 1.72153 A18 1.81979 -0.00206 0.00000 -0.06142 -0.06321 1.75657 A19 2.08487 -0.00113 0.00000 -0.00136 -0.00011 2.08476 A20 2.10173 -0.00070 0.00000 0.01410 0.01500 2.11673 A21 1.98291 0.00469 0.00000 0.02180 0.01725 2.00015 A22 2.15379 0.00541 0.00000 -0.02483 -0.02565 2.12814 A23 2.05658 -0.00289 0.00000 0.00692 0.00597 2.06255 A24 2.05622 -0.00393 0.00000 0.00473 0.00381 2.06004 A25 1.56340 0.01088 0.00000 0.06040 0.06226 1.62566 A26 1.74616 -0.01267 0.00000 -0.04704 -0.04761 1.69856 A27 1.68694 0.00269 0.00000 -0.01596 -0.01741 1.66952 A28 2.09050 -0.00066 0.00000 -0.00563 -0.00500 2.08550 A29 2.10540 -0.00059 0.00000 0.00972 0.00957 2.11498 A30 2.04186 0.00087 0.00000 -0.00340 -0.00407 2.03779 D1 1.63180 -0.01965 0.00000 -0.12873 -0.12830 1.50350 D2 -1.38191 -0.00872 0.00000 -0.02813 -0.02801 -1.40992 D3 -2.92019 -0.01142 0.00000 -0.12788 -0.12726 -3.04745 D4 0.34928 -0.00049 0.00000 -0.02729 -0.02696 0.32231 D5 -0.19702 -0.00865 0.00000 -0.08559 -0.08567 -0.28269 D6 3.07245 0.00228 0.00000 0.01501 0.01462 3.08707 D7 0.00418 0.00025 0.00000 -0.00177 -0.00182 0.00236 D8 -2.09376 -0.00005 0.00000 -0.00371 -0.00304 -2.09680 D9 2.11261 0.00125 0.00000 0.01500 0.01499 2.12761 D10 -2.10291 -0.00096 0.00000 -0.01730 -0.01681 -2.11971 D11 2.08234 -0.00127 0.00000 -0.01924 -0.01803 2.06431 D12 0.00553 0.00004 0.00000 -0.00054 0.00000 0.00553 D13 2.10134 0.00032 0.00000 0.00511 0.00387 2.10521 D14 0.00341 0.00002 0.00000 0.00318 0.00264 0.00605 D15 -2.07341 0.00132 0.00000 0.02188 0.02068 -2.05273 D16 -1.62241 0.01962 0.00000 0.12480 0.12420 -1.49820 D17 2.79318 0.01663 0.00000 0.16355 0.16312 2.95630 D18 0.26505 0.00546 0.00000 0.04917 0.04864 0.31369 D19 1.39061 0.00868 0.00000 0.02406 0.02411 1.41471 D20 -0.47699 0.00568 0.00000 0.06281 0.06302 -0.41396 D21 -3.00512 -0.00548 0.00000 -0.05157 -0.05146 -3.05658 D22 -0.00180 -0.00029 0.00000 0.00263 0.00266 0.00085 D23 2.09147 -0.00027 0.00000 0.01107 0.00913 2.10060 D24 -2.11432 -0.00234 0.00000 -0.02456 -0.02288 -2.13720 D25 2.10807 0.00193 0.00000 0.02848 0.02632 2.13439 D26 -2.08184 0.00195 0.00000 0.03692 0.03279 -2.04905 D27 -0.00445 -0.00013 0.00000 0.00129 0.00078 -0.00366 D28 -2.09451 0.00007 0.00000 -0.01033 -0.00783 -2.10234 D29 -0.00124 0.00009 0.00000 -0.00189 -0.00136 -0.00259 D30 2.07616 -0.00198 0.00000 -0.03752 -0.03336 2.04280 D31 1.59603 -0.01845 0.00000 -0.12064 -0.12023 1.47580 D32 -1.34633 -0.00958 0.00000 -0.04308 -0.04308 -1.38941 D33 -0.22738 -0.00695 0.00000 -0.06729 -0.06701 -0.29439 D34 3.11344 0.00192 0.00000 0.01027 0.01014 3.12359 D35 -2.84337 -0.01443 0.00000 -0.14754 -0.14700 -2.99038 D36 0.49745 -0.00557 0.00000 -0.06999 -0.06985 0.42760 D37 -1.60834 0.01855 0.00000 0.12588 0.12546 -1.48288 D38 0.16053 0.01015 0.00000 0.10600 0.10599 0.26652 D39 2.97338 0.00897 0.00000 0.10777 0.10696 3.08035 D40 1.33406 0.00979 0.00000 0.04858 0.04865 1.38271 D41 3.10293 0.00139 0.00000 0.02870 0.02918 3.13211 D42 -0.36740 0.00022 0.00000 0.03047 0.03015 -0.33725 Item Value Threshold Converged? Maximum Force 0.019648 0.000450 NO RMS Force 0.007885 0.000300 NO Maximum Displacement 0.212859 0.001800 NO RMS Displacement 0.074420 0.001200 NO Predicted change in Energy=-2.322228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964945 -2.222209 1.452405 2 6 0 -0.431488 -0.974831 1.697477 3 6 0 -0.759770 0.121805 0.938898 4 6 0 0.941264 -0.401245 -0.697816 5 6 0 1.344931 -1.523798 -0.011118 6 6 0 0.711354 -2.741631 -0.164912 7 1 0 -0.762971 -3.047656 2.107700 8 1 0 0.412485 -0.904627 2.360066 9 1 0 1.992321 -1.394148 0.839078 10 1 0 0.053555 -2.893503 -0.999790 11 1 0 1.070215 -3.621289 0.333510 12 1 0 -1.838748 -2.311716 0.834380 13 1 0 -0.471456 1.111468 1.241895 14 1 0 -1.645903 0.097424 0.330098 15 1 0 0.308288 -0.508269 -1.559905 16 1 0 1.520462 0.503006 -0.677896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378619 0.000000 3 C 2.408358 1.373252 0.000000 4 C 3.401911 2.819730 2.417836 0.000000 5 C 2.822270 2.525138 2.835543 1.376454 0.000000 6 C 2.386523 2.810010 3.403214 2.411276 1.381372 7 H 1.073110 2.138870 3.378104 4.216495 3.354815 8 H 2.111204 1.075287 2.108901 3.143826 2.622087 9 H 3.131658 2.605288 3.143578 2.110123 1.076456 10 H 2.738839 3.345417 3.675879 2.662812 2.126315 11 H 2.711314 3.334554 4.210236 3.383630 2.143294 12 H 1.074010 2.124283 2.664046 3.704861 3.386960 13 H 3.376574 2.135836 1.074414 2.836646 3.437140 14 H 2.665329 2.119967 1.075390 2.828200 3.419046 15 H 3.692252 3.372756 2.789580 1.074854 2.122420 16 H 4.259369 3.411232 2.821133 1.074028 2.140873 6 7 8 9 10 6 C 0.000000 7 H 2.726179 0.000000 8 H 3.136784 2.457225 0.000000 9 H 2.112956 3.454725 2.246980 0.000000 10 H 1.073679 3.216671 3.920853 3.064035 0.000000 11 H 1.072849 2.614837 3.452505 2.462933 1.827829 12 H 2.772442 1.822154 3.061971 3.939422 2.698790 13 H 4.269018 4.258275 2.469068 3.537028 4.619586 14 H 3.723161 3.719000 3.059712 3.964912 3.688144 15 H 2.663902 4.587745 3.941336 3.062004 2.463323 16 H 3.383116 5.057747 3.526791 2.474480 3.713718 11 12 13 14 15 11 H 0.000000 12 H 3.229229 0.000000 13 H 5.059733 3.708604 0.000000 14 H 4.605012 2.468896 1.799718 0.000000 15 H 3.722425 3.687111 3.328908 2.785290 0.000000 16 H 4.270301 4.636155 2.832589 3.347599 1.808310 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 1.189295 1.207798 -0.199147 2 6 0 1.252849 0.001398 0.465043 3 6 0 1.212616 -1.200447 -0.198110 4 6 0 -1.205203 -1.208682 -0.201716 5 6 0 -1.272280 -0.004400 0.461483 6 6 0 -1.197212 1.202577 -0.206170 7 1 0 1.308278 2.135128 0.327606 8 1 0 1.121207 0.001630 1.532242 9 1 0 -1.125765 -0.002583 1.527919 10 1 0 -1.330933 1.226668 -1.271217 11 1 0 -1.306531 2.133644 0.315527 12 1 0 1.367796 1.238855 -1.257765 13 1 0 1.431359 -2.121333 0.310305 14 1 0 1.420325 -1.229477 -1.252851 15 1 0 -1.364933 -1.236411 -1.264273 16 1 0 -1.401187 -2.135593 0.304210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4823596 3.5157823 2.3050568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0287996214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001101 -0.000261 -0.003019 Ang= 0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724298. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.577078043 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015134907 0.003399046 -0.003299696 2 6 -0.030370380 0.000359404 0.010642300 3 6 0.005070524 0.000813917 0.001027807 4 6 -0.000870696 -0.000540726 0.007652823 5 6 0.005542851 -0.010433197 -0.026225664 6 6 -0.003309935 0.012018531 0.014624957 7 1 0.001803308 0.000188126 -0.001491231 8 1 -0.004930045 0.001444908 0.004074559 9 1 0.006048017 -0.002186165 -0.007043003 10 1 0.000108695 -0.001010617 0.000364710 11 1 -0.000808454 0.000998671 0.000401952 12 1 0.001429514 -0.000925383 -0.001586652 13 1 0.007719421 -0.001996336 -0.003479253 14 1 0.003048615 -0.002820277 -0.003933354 15 1 -0.002181929 -0.000220142 0.001919577 16 1 -0.003434412 0.000910238 0.006350167 ------------------------------------------------------------------- Cartesian Forces: Max 0.030370380 RMS 0.007757598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013311982 RMS 0.004928457 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 --- -0.22218 0.00625 0.01533 0.01766 0.02083 Eigenvalues --- 0.02448 0.03713 0.04712 0.05615 0.05844 Eigenvalues --- 0.05872 0.06126 0.06699 0.07243 0.07461 Eigenvalues --- 0.07670 0.07802 0.07851 0.07928 0.08576 Eigenvalues --- 0.08935 0.09463 0.13300 0.15354 0.15587 Eigenvalues --- 0.16199 0.17848 0.32039 0.36028 0.36030 Eigenvalues --- 0.36030 0.36032 0.36055 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38348 0.39598 0.40170 Eigenvalues --- 0.42491 0.490951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.57817 -0.55211 0.18400 -0.18355 0.17955 R5 D17 D35 D36 D20 1 -0.17073 0.14374 -0.14065 -0.13664 0.13528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06523 0.17955 -0.00227 -0.22218 2 R2 -0.57354 -0.55211 0.00009 0.00625 3 R3 0.00408 -0.00091 -0.02324 0.01533 4 R4 0.00339 -0.00076 -0.00573 0.01766 5 R5 -0.06616 -0.17073 -0.00765 0.02083 6 R6 -0.00002 0.01754 0.01347 0.02448 7 R7 0.57386 0.57817 0.00036 0.03713 8 R8 -0.00423 -0.00228 -0.00028 0.04712 9 R9 -0.00351 0.00120 0.00082 0.05615 10 R10 -0.06651 -0.18355 0.01057 0.05844 11 R11 -0.00352 0.00067 -0.00823 0.05872 12 R12 -0.00423 -0.00256 0.00169 0.06126 13 R13 0.06563 0.18400 0.00096 0.06699 14 R14 0.00000 0.02168 0.00194 0.07243 15 R15 0.00338 -0.00159 -0.00095 0.07461 16 R16 0.00408 -0.00162 0.00103 0.07670 17 A1 0.11028 0.10926 0.00260 0.07802 18 A2 -0.02501 -0.01737 0.00149 0.07851 19 A3 -0.01814 -0.02632 -0.00076 0.07928 20 A4 0.04010 -0.00594 -0.00169 0.08576 21 A5 0.00923 0.02674 -0.00099 0.08935 22 A6 -0.01594 -0.00462 0.00093 0.09463 23 A7 -0.00040 -0.04285 -0.00180 0.13300 24 A8 -0.01285 0.02448 0.00276 0.15354 25 A9 0.01295 0.01602 0.00043 0.15587 26 A10 -0.10751 -0.11266 -0.01157 0.16199 27 A11 0.03423 0.02971 0.00052 0.17848 28 A12 0.02258 0.03023 0.01417 0.32039 29 A13 -0.04131 -0.02016 -0.00045 0.36028 30 A14 -0.01206 0.00046 -0.00004 0.36030 31 A15 0.02091 0.00494 0.00002 0.36030 32 A16 -0.10801 -0.09896 -0.00016 0.36032 33 A17 -0.01188 -0.00133 -0.00070 0.36055 34 A18 -0.04106 -0.02512 0.00020 0.36058 35 A19 0.01874 0.02318 -0.00010 0.36058 36 A20 0.03276 0.02741 -0.00129 0.36062 37 A21 0.01831 0.00436 0.00037 0.36368 38 A22 -0.00042 -0.04435 0.00346 0.38348 39 A23 0.01264 0.02211 -0.00877 0.39598 40 A24 -0.01263 0.02041 0.00233 0.40170 41 A25 0.11094 0.10144 -0.00212 0.42491 42 A26 0.00826 0.03053 -0.02585 0.49095 43 A27 0.03974 0.00335 0.000001000.00000 44 A28 -0.01448 -0.02043 0.000001000.00000 45 A29 -0.02344 -0.01964 0.000001000.00000 46 A30 -0.01346 -0.00366 0.000001000.00000 47 D1 0.05810 0.06369 0.000001000.00000 48 D2 0.05806 0.07317 0.000001000.00000 49 D3 0.16951 0.12146 0.000001000.00000 50 D4 0.16946 0.13093 0.000001000.00000 51 D5 -0.01451 -0.02726 0.000001000.00000 52 D6 -0.01456 -0.01779 0.000001000.00000 53 D7 -0.00018 0.00351 0.000001000.00000 54 D8 -0.00664 0.00173 0.000001000.00000 55 D9 -0.00221 -0.00069 0.000001000.00000 56 D10 0.00223 0.00405 0.000001000.00000 57 D11 -0.00424 0.00228 0.000001000.00000 58 D12 0.00019 -0.00014 0.000001000.00000 59 D13 0.00678 0.00449 0.000001000.00000 60 D14 0.00032 0.00271 0.000001000.00000 61 D15 0.00475 0.00029 0.000001000.00000 62 D16 0.06289 0.05452 0.000001000.00000 63 D17 0.17301 0.14374 0.000001000.00000 64 D18 -0.01059 -0.00613 0.000001000.00000 65 D19 0.05970 0.04606 0.000001000.00000 66 D20 0.16982 0.13528 0.000001000.00000 67 D21 -0.01378 -0.01459 0.000001000.00000 68 D22 -0.00029 0.00182 0.000001000.00000 69 D23 -0.00467 0.00529 0.000001000.00000 70 D24 0.00018 0.00278 0.000001000.00000 71 D25 -0.00021 -0.00057 0.000001000.00000 72 D26 -0.00459 0.00290 0.000001000.00000 73 D27 0.00026 0.00039 0.000001000.00000 74 D28 0.00475 -0.00168 0.000001000.00000 75 D29 0.00037 0.00179 0.000001000.00000 76 D30 0.00522 -0.00072 0.000001000.00000 77 D31 -0.06275 -0.05318 0.000001000.00000 78 D32 -0.05915 -0.04918 0.000001000.00000 79 D33 0.01122 0.00255 0.000001000.00000 80 D34 0.01482 0.00655 0.000001000.00000 81 D35 -0.17384 -0.14065 0.000001000.00000 82 D36 -0.17024 -0.13664 0.000001000.00000 83 D37 -0.05739 -0.06240 0.000001000.00000 84 D38 0.01476 0.02908 0.000001000.00000 85 D39 -0.16957 -0.12638 0.000001000.00000 86 D40 -0.05717 -0.06613 0.000001000.00000 87 D41 0.01498 0.02535 0.000001000.00000 88 D42 -0.16935 -0.13010 0.000001000.00000 RFO step: Lambda0=2.319695470D-05 Lambda=-2.45967407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.06665994 RMS(Int)= 0.00233956 Iteration 2 RMS(Cart)= 0.00328716 RMS(Int)= 0.00070011 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00070009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60521 -0.00826 0.00000 -0.00206 -0.00202 2.60319 R2 4.50987 0.00212 0.00000 -0.14834 -0.14825 4.36163 R3 2.02788 -0.00072 0.00000 -0.00144 -0.00144 2.02645 R4 2.02959 -0.00017 0.00000 -0.00021 -0.00021 2.02938 R5 2.59507 -0.00337 0.00000 0.00059 0.00061 2.59568 R6 2.03200 -0.00126 0.00000 0.00120 0.00120 2.03320 R7 4.56905 0.00007 0.00000 -0.17100 -0.17109 4.39796 R8 2.03035 -0.00075 0.00000 -0.00280 -0.00280 2.02755 R9 2.03219 -0.00022 0.00000 -0.00163 -0.00163 2.03056 R10 2.60112 -0.00600 0.00000 -0.00450 -0.00454 2.59659 R11 2.03118 -0.00023 0.00000 -0.00077 -0.00077 2.03041 R12 2.02962 -0.00097 0.00000 -0.00261 -0.00261 2.02701 R13 2.61042 -0.01037 0.00000 -0.00552 -0.00554 2.60488 R14 2.03421 -0.00219 0.00000 0.00020 0.00020 2.03441 R15 2.02896 -0.00021 0.00000 0.00035 0.00035 2.02931 R16 2.02739 -0.00090 0.00000 -0.00148 -0.00148 2.02591 A1 1.61642 0.00619 0.00000 0.06012 0.06014 1.67655 A2 2.11134 -0.00072 0.00000 -0.00024 -0.00073 2.11061 A3 2.08578 0.00013 0.00000 0.00047 0.00156 2.08733 A4 1.68526 0.00275 0.00000 -0.00032 -0.00061 1.68465 A5 1.73489 -0.00976 0.00000 -0.06604 -0.06615 1.66875 A6 2.02686 0.00078 0.00000 0.00119 0.00059 2.02745 A7 2.13158 0.00546 0.00000 -0.00635 -0.00728 2.12430 A8 2.06272 -0.00331 0.00000 -0.00179 -0.00238 2.06034 A9 2.06676 -0.00337 0.00000 -0.00519 -0.00575 2.06100 A10 1.60380 0.00661 0.00000 0.06400 0.06406 1.66786 A11 2.11256 -0.00080 0.00000 0.00003 0.00051 2.11307 A12 2.08472 -0.00033 0.00000 0.00252 0.00379 2.08852 A13 1.77356 -0.00072 0.00000 -0.03965 -0.04004 1.73352 A14 1.76358 -0.01125 0.00000 -0.08753 -0.08786 1.67572 A15 1.98412 0.00338 0.00000 0.02501 0.02176 2.00588 A16 1.61584 0.00710 0.00000 0.06195 0.06173 1.67758 A17 1.72153 -0.00988 0.00000 -0.06875 -0.06889 1.65265 A18 1.75657 -0.00041 0.00000 -0.03072 -0.03085 1.72572 A19 2.08476 -0.00017 0.00000 0.00061 0.00186 2.08662 A20 2.11673 -0.00113 0.00000 -0.00123 -0.00094 2.11579 A21 2.00015 0.00243 0.00000 0.01487 0.01291 2.01306 A22 2.12814 0.00491 0.00000 -0.00656 -0.00673 2.12141 A23 2.06255 -0.00289 0.00000 -0.00312 -0.00353 2.05902 A24 2.06004 -0.00312 0.00000 -0.00135 -0.00177 2.05827 A25 1.62566 0.00690 0.00000 0.05681 0.05663 1.68229 A26 1.69856 -0.00852 0.00000 -0.04803 -0.04804 1.65051 A27 1.66952 0.00287 0.00000 0.01038 0.01023 1.67975 A28 2.08550 0.00018 0.00000 -0.00059 0.00021 2.08571 A29 2.11498 -0.00090 0.00000 -0.00072 -0.00169 2.11329 A30 2.03779 0.00022 0.00000 -0.00540 -0.00550 2.03229 D1 1.50350 -0.01331 0.00000 -0.11517 -0.11520 1.38830 D2 -1.40992 -0.00667 0.00000 -0.04679 -0.04678 -1.45670 D3 -3.04745 -0.00637 0.00000 -0.07858 -0.07855 -3.12600 D4 0.32231 0.00027 0.00000 -0.01019 -0.01014 0.31218 D5 -0.28269 -0.00565 0.00000 -0.07397 -0.07407 -0.35676 D6 3.08707 0.00099 0.00000 -0.00558 -0.00565 3.08142 D7 0.00236 0.00013 0.00000 -0.00069 -0.00056 0.00180 D8 -2.09680 -0.00013 0.00000 -0.00370 -0.00280 -2.09960 D9 2.12761 0.00062 0.00000 0.00844 0.00932 2.13692 D10 -2.11971 -0.00049 0.00000 -0.01021 -0.01067 -2.13039 D11 2.06431 -0.00074 0.00000 -0.01322 -0.01291 2.05140 D12 0.00553 0.00000 0.00000 -0.00108 -0.00079 0.00473 D13 2.10521 0.00015 0.00000 0.00303 0.00196 2.10717 D14 0.00605 -0.00010 0.00000 0.00002 -0.00028 0.00577 D15 -2.05273 0.00064 0.00000 0.01215 0.01184 -2.04090 D16 -1.49820 0.01304 0.00000 0.11264 0.11263 -1.38557 D17 2.95630 0.00988 0.00000 0.11915 0.11917 3.07547 D18 0.31369 0.00381 0.00000 0.04915 0.04901 0.36271 D19 1.41471 0.00640 0.00000 0.04453 0.04461 1.45932 D20 -0.41396 0.00324 0.00000 0.05104 0.05115 -0.36282 D21 -3.05658 -0.00283 0.00000 -0.01896 -0.01901 -3.07558 D22 0.00085 -0.00023 0.00000 0.00099 0.00084 0.00169 D23 2.10060 -0.00037 0.00000 0.00445 0.00306 2.10365 D24 -2.13720 -0.00078 0.00000 -0.00801 -0.00763 -2.14483 D25 2.13439 0.00056 0.00000 0.01122 0.01026 2.14465 D26 -2.04905 0.00043 0.00000 0.01468 0.01248 -2.03657 D27 -0.00366 0.00002 0.00000 0.00222 0.00179 -0.00187 D28 -2.10234 0.00021 0.00000 -0.00393 -0.00224 -2.10458 D29 -0.00259 0.00008 0.00000 -0.00047 -0.00002 -0.00261 D30 2.04280 -0.00033 0.00000 -0.01293 -0.01071 2.03209 D31 1.47580 -0.01204 0.00000 -0.10403 -0.10410 1.37170 D32 -1.38941 -0.00690 0.00000 -0.05783 -0.05789 -1.44730 D33 -0.29439 -0.00471 0.00000 -0.06066 -0.06064 -0.35503 D34 3.12359 0.00043 0.00000 -0.01446 -0.01443 3.10916 D35 -2.99038 -0.00823 0.00000 -0.10122 -0.10128 -3.09166 D36 0.42760 -0.00309 0.00000 -0.05502 -0.05507 0.37253 D37 -1.48288 0.01220 0.00000 0.10649 0.10656 -1.37632 D38 0.26652 0.00639 0.00000 0.08391 0.08400 0.35052 D39 3.08035 0.00467 0.00000 0.05915 0.05920 3.13955 D40 1.38271 0.00710 0.00000 0.06009 0.06010 1.44281 D41 3.13211 0.00128 0.00000 0.03751 0.03754 -3.11353 D42 -0.33725 -0.00043 0.00000 0.01275 0.01274 -0.32451 Item Value Threshold Converged? Maximum Force 0.013312 0.000450 NO RMS Force 0.004928 0.000300 NO Maximum Displacement 0.182959 0.001800 NO RMS Displacement 0.066705 0.001200 NO Predicted change in Energy=-1.335877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935527 -2.227144 1.432387 2 6 0 -0.466499 -0.966087 1.728003 3 6 0 -0.727523 0.110213 0.915502 4 6 0 0.908052 -0.395447 -0.661052 5 6 0 1.363778 -1.533034 -0.039575 6 6 0 0.683704 -2.728295 -0.134186 7 1 0 -0.736172 -3.055891 2.083055 8 1 0 0.331178 -0.878105 2.444644 9 1 0 2.078101 -1.421063 0.758041 10 1 0 -0.015612 -2.876853 -0.935477 11 1 0 1.047058 -3.611841 0.352271 12 1 0 -1.767717 -2.340092 0.763086 13 1 0 -0.408699 1.098345 1.185929 14 1 0 -1.556845 0.072742 0.233280 15 1 0 0.217668 -0.479313 -1.480058 16 1 0 1.464647 0.520647 -0.621781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377549 0.000000 3 C 2.402847 1.373577 0.000000 4 C 3.337122 2.814712 2.327299 0.000000 5 C 2.816959 2.606852 2.825946 1.374054 0.000000 6 C 2.308075 2.809998 3.339242 2.402103 1.378441 7 H 1.072349 2.136836 3.374533 4.160716 3.351782 8 H 2.109292 1.075921 2.106157 3.195480 2.768852 9 H 3.191623 2.760946 3.200176 2.105879 1.076562 10 H 2.622049 3.308844 3.585457 2.661924 2.123960 11 H 2.648523 3.344175 4.161737 3.375105 2.138993 12 H 1.073900 2.124175 2.666314 3.601326 3.331946 13 H 3.375970 2.135197 1.072933 2.715988 3.401131 14 H 2.667090 2.121842 1.074526 2.663597 3.344100 15 H 3.587074 3.316125 2.641900 1.074446 2.121058 16 H 4.186979 3.385438 2.708746 1.072646 2.136994 6 7 8 9 10 6 C 0.000000 7 H 2.653210 0.000000 8 H 3.193406 2.452088 0.000000 9 H 2.109328 3.514037 2.488207 0.000000 10 H 1.073862 3.108504 3.942141 3.061202 0.000000 11 H 1.072063 2.546489 3.516223 2.455037 1.824218 12 H 2.639179 1.821750 3.061111 3.954106 2.498619 13 H 4.192759 4.262600 2.457263 3.565766 4.522950 14 H 3.605676 3.726059 3.059227 3.964803 3.527251 15 H 2.662044 4.499371 3.946544 3.058953 2.469652 16 H 3.376869 4.995135 3.555872 2.459771 3.719217 11 12 13 14 15 11 H 0.000000 12 H 3.115939 0.000000 13 H 5.000007 3.721368 0.000000 14 H 4.513382 2.479300 1.810426 0.000000 15 H 3.722640 3.526463 3.160511 2.527684 0.000000 16 H 4.266218 4.533196 2.666642 3.171934 1.814254 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 1.147543 1.207662 -0.196334 2 6 0 1.297823 0.005443 0.459202 3 6 0 1.170888 -1.195072 -0.196055 4 6 0 -1.156382 -1.206528 -0.197005 5 6 0 -1.308996 -0.007058 0.455686 6 6 0 -1.160495 1.195568 -0.201382 7 1 0 1.263362 2.137761 0.324659 8 1 0 1.241380 0.004544 1.533641 9 1 0 -1.246805 -0.005506 1.530449 10 1 0 -1.243837 1.227312 -1.271534 11 1 0 -1.283086 2.127135 0.314829 12 1 0 1.254698 1.246513 -1.264168 13 1 0 1.349081 -2.123953 0.310515 14 1 0 1.284049 -1.232613 -1.263946 15 1 0 -1.243614 -1.242337 -1.267305 16 1 0 -1.317518 -2.138939 0.308182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5024137 3.6082133 2.3470128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2697695313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000022 -0.000718 -0.001207 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724330. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.590424146 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013618002 0.000086621 -0.004398422 2 6 -0.020250397 0.000725023 0.004539263 3 6 0.007841630 -0.000075857 -0.002228092 4 6 -0.003574736 0.002588694 0.007743608 5 6 0.002568813 -0.006363688 -0.016919214 6 6 -0.004917996 0.006697760 0.012762417 7 1 -0.000145295 0.000272738 0.000270095 8 1 -0.004290412 0.001068128 0.003327799 9 1 0.004291921 -0.001703417 -0.005369978 10 1 0.000672174 -0.001062291 -0.000149189 11 1 0.000527353 -0.000037550 -0.000558618 12 1 0.000278574 -0.000555406 -0.000083716 13 1 0.003383607 -0.000877132 -0.000929638 14 1 0.001116523 -0.001103185 -0.001188980 15 1 -0.000224471 -0.000016265 0.000397402 16 1 -0.000895290 0.000355828 0.002785262 ------------------------------------------------------------------- Cartesian Forces: Max 0.020250397 RMS 0.005508686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008924600 RMS 0.003124562 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 --- -0.22178 0.00615 0.01527 0.01682 0.02100 Eigenvalues --- 0.02473 0.03870 0.04965 0.05481 0.05858 Eigenvalues --- 0.06168 0.06187 0.06740 0.07035 0.07247 Eigenvalues --- 0.07836 0.07906 0.07947 0.07976 0.08878 Eigenvalues --- 0.09024 0.09211 0.14041 0.15153 0.15318 Eigenvalues --- 0.16186 0.18241 0.31846 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36369 0.38333 0.39558 0.40147 Eigenvalues --- 0.42476 0.489931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.58309 -0.55443 0.18347 -0.18303 0.17912 R5 D17 D35 D36 D20 1 -0.17034 0.14082 -0.13777 -0.13505 0.13400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06540 0.17912 -0.00130 -0.22178 2 R2 -0.57514 -0.55443 0.00003 0.00615 3 R3 0.00413 -0.00091 -0.01696 0.01527 4 R4 0.00343 -0.00077 -0.00599 0.01682 5 R5 -0.06570 -0.17034 -0.00484 0.02100 6 R6 -0.00001 0.01754 0.00873 0.02473 7 R7 0.57446 0.58309 0.00016 0.03870 8 R8 -0.00420 -0.00225 -0.00016 0.04965 9 R9 -0.00348 0.00121 0.00028 0.05481 10 R10 -0.06602 -0.18303 0.00035 0.05858 11 R11 -0.00349 0.00067 -0.00787 0.06168 12 R12 -0.00420 -0.00253 -0.00061 0.06187 13 R13 0.06560 0.18347 0.00081 0.06740 14 R14 0.00000 0.02169 -0.00112 0.07035 15 R15 0.00343 -0.00161 0.00001 0.07247 16 R16 0.00413 -0.00161 0.00011 0.07836 17 A1 0.10906 0.10831 -0.00030 0.07906 18 A2 -0.02835 -0.01931 0.00013 0.07947 19 A3 -0.01594 -0.02435 -0.00016 0.07976 20 A4 0.04157 -0.00468 0.00080 0.08878 21 A5 0.00935 0.02641 -0.00051 0.09024 22 A6 -0.01429 -0.00409 -0.00070 0.09211 23 A7 -0.00026 -0.04137 -0.00154 0.14041 24 A8 -0.01231 0.02349 0.00151 0.15153 25 A9 0.01235 0.01499 0.00037 0.15318 26 A10 -0.10753 -0.10775 -0.00703 0.16186 27 A11 0.03312 0.02729 0.00036 0.18241 28 A12 0.01747 0.02536 0.00998 0.31846 29 A13 -0.04192 -0.02313 -0.00009 0.36029 30 A14 -0.01084 0.00077 0.00002 0.36030 31 A15 0.01651 0.00237 -0.00001 0.36030 32 A16 -0.10795 -0.09420 -0.00020 0.36032 33 A17 -0.01076 -0.00137 0.00009 0.36056 34 A18 -0.04161 -0.02801 0.00002 0.36058 35 A19 0.01558 0.02043 -0.00004 0.36058 36 A20 0.03276 0.02620 -0.00015 0.36063 37 A21 0.01520 0.00263 0.00014 0.36369 38 A22 -0.00021 -0.04297 0.00412 0.38333 39 A23 0.01211 0.02129 -0.00440 0.39558 40 A24 -0.01211 0.01975 0.00200 0.40147 41 A25 0.10939 0.10052 -0.00052 0.42476 42 A26 0.00896 0.03030 -0.01318 0.48993 43 A27 0.04145 0.00445 0.000001000.00000 44 A28 -0.01415 -0.02020 0.000001000.00000 45 A29 -0.02812 -0.02276 0.000001000.00000 46 A30 -0.01322 -0.00393 0.000001000.00000 47 D1 0.05849 0.06325 0.000001000.00000 48 D2 0.05731 0.07145 0.000001000.00000 49 D3 0.17036 0.12178 0.000001000.00000 50 D4 0.16918 0.12997 0.000001000.00000 51 D5 -0.01407 -0.02704 0.000001000.00000 52 D6 -0.01525 -0.01884 0.000001000.00000 53 D7 -0.00011 0.00366 0.000001000.00000 54 D8 -0.00459 0.00298 0.000001000.00000 55 D9 0.00132 0.00135 0.000001000.00000 56 D10 -0.00125 0.00253 0.000001000.00000 57 D11 -0.00573 0.00184 0.000001000.00000 58 D12 0.00018 0.00022 0.000001000.00000 59 D13 0.00462 0.00277 0.000001000.00000 60 D14 0.00014 0.00209 0.000001000.00000 61 D15 0.00605 0.00046 0.000001000.00000 62 D16 0.06088 0.05042 0.000001000.00000 63 D17 0.17210 0.14082 0.000001000.00000 64 D18 -0.01237 -0.00781 0.000001000.00000 65 D19 0.05804 0.04361 0.000001000.00000 66 D20 0.16926 0.13400 0.000001000.00000 67 D21 -0.01521 -0.01463 0.000001000.00000 68 D22 -0.00020 0.00196 0.000001000.00000 69 D23 -0.00326 0.00764 0.000001000.00000 70 D24 0.00295 0.00529 0.000001000.00000 71 D25 -0.00287 -0.00265 0.000001000.00000 72 D26 -0.00593 0.00302 0.000001000.00000 73 D27 0.00027 0.00067 0.000001000.00000 74 D28 0.00325 -0.00464 0.000001000.00000 75 D29 0.00018 0.00103 0.000001000.00000 76 D30 0.00639 -0.00132 0.000001000.00000 77 D31 -0.06071 -0.04962 0.000001000.00000 78 D32 -0.05784 -0.04691 0.000001000.00000 79 D33 0.01254 0.00359 0.000001000.00000 80 D34 0.01541 0.00631 0.000001000.00000 81 D35 -0.17240 -0.13777 0.000001000.00000 82 D36 -0.16953 -0.13505 0.000001000.00000 83 D37 -0.05791 -0.06237 0.000001000.00000 84 D38 0.01426 0.02823 0.000001000.00000 85 D39 -0.17036 -0.12637 0.000001000.00000 86 D40 -0.05648 -0.06481 0.000001000.00000 87 D41 0.01569 0.02580 0.000001000.00000 88 D42 -0.16892 -0.12881 0.000001000.00000 RFO step: Lambda0=7.628395629D-06 Lambda=-1.50704035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.06238539 RMS(Int)= 0.00214338 Iteration 2 RMS(Cart)= 0.00313558 RMS(Int)= 0.00051684 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00051682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60319 -0.00355 0.00000 0.00199 0.00207 2.60526 R2 4.36163 -0.00038 0.00000 -0.16618 -0.16613 4.19550 R3 2.02645 -0.00007 0.00000 0.00010 0.00010 2.02654 R4 2.02938 -0.00011 0.00000 -0.00017 -0.00017 2.02920 R5 2.59568 -0.00127 0.00000 0.00278 0.00285 2.59853 R6 2.03320 -0.00088 0.00000 0.00134 0.00134 2.03454 R7 4.39796 -0.00128 0.00000 -0.18044 -0.18049 4.21747 R8 2.02755 -0.00004 0.00000 -0.00078 -0.00078 2.02677 R9 2.03056 -0.00007 0.00000 -0.00106 -0.00106 2.02950 R10 2.59659 -0.00134 0.00000 0.00402 0.00394 2.60053 R11 2.03041 -0.00016 0.00000 -0.00072 -0.00072 2.02969 R12 2.02701 -0.00006 0.00000 -0.00020 -0.00020 2.02681 R13 2.60488 -0.00398 0.00000 0.00219 0.00213 2.60701 R14 2.03441 -0.00131 0.00000 0.00105 0.00105 2.03546 R15 2.02931 -0.00018 0.00000 0.00002 0.00002 2.02933 R16 2.02591 -0.00004 0.00000 0.00063 0.00063 2.02654 A1 1.67655 0.00415 0.00000 0.06001 0.05944 1.73599 A2 2.11061 -0.00079 0.00000 -0.00371 -0.00510 2.10551 A3 2.08733 0.00014 0.00000 -0.00178 -0.00094 2.08640 A4 1.68465 0.00297 0.00000 0.02174 0.02170 1.70635 A5 1.66875 -0.00609 0.00000 -0.05591 -0.05567 1.61307 A6 2.02745 0.00020 0.00000 -0.00483 -0.00472 2.02273 A7 2.12430 0.00357 0.00000 -0.00537 -0.00610 2.11820 A8 2.06034 -0.00237 0.00000 -0.00380 -0.00402 2.05632 A9 2.06100 -0.00209 0.00000 -0.00365 -0.00388 2.05712 A10 1.66786 0.00447 0.00000 0.06347 0.06291 1.73077 A11 2.11307 -0.00079 0.00000 -0.00394 -0.00405 2.10902 A12 2.08852 -0.00014 0.00000 -0.00066 0.00059 2.08911 A13 1.73352 0.00084 0.00000 -0.01147 -0.01144 1.72209 A14 1.67572 -0.00685 0.00000 -0.07082 -0.07067 1.60505 A15 2.00588 0.00142 0.00000 0.01060 0.00949 2.01536 A16 1.67758 0.00406 0.00000 0.05771 0.05686 1.73443 A17 1.65265 -0.00585 0.00000 -0.05435 -0.05413 1.59852 A18 1.72572 0.00120 0.00000 -0.00488 -0.00465 1.72107 A19 2.08662 0.00005 0.00000 -0.00100 0.00002 2.08664 A20 2.11579 -0.00088 0.00000 -0.00394 -0.00427 2.11153 A21 2.01306 0.00095 0.00000 0.00415 0.00358 2.01665 A22 2.12141 0.00340 0.00000 -0.00264 -0.00291 2.11850 A23 2.05902 -0.00189 0.00000 -0.00269 -0.00285 2.05617 A24 2.05827 -0.00226 0.00000 -0.00411 -0.00425 2.05402 A25 1.68229 0.00423 0.00000 0.05547 0.05465 1.73693 A26 1.65051 -0.00532 0.00000 -0.04138 -0.04110 1.60941 A27 1.67975 0.00300 0.00000 0.02783 0.02797 1.70772 A28 2.08571 0.00018 0.00000 -0.00262 -0.00207 2.08364 A29 2.11329 -0.00085 0.00000 -0.00383 -0.00553 2.10776 A30 2.03229 -0.00005 0.00000 -0.00873 -0.00864 2.02366 D1 1.38830 -0.00892 0.00000 -0.11240 -0.11249 1.27582 D2 -1.45670 -0.00509 0.00000 -0.06240 -0.06241 -1.51911 D3 -3.12600 -0.00295 0.00000 -0.04946 -0.04965 3.10753 D4 0.31218 0.00088 0.00000 0.00053 0.00042 0.31260 D5 -0.35676 -0.00431 0.00000 -0.08242 -0.08244 -0.43921 D6 3.08142 -0.00048 0.00000 -0.03243 -0.03237 3.04905 D7 0.00180 0.00004 0.00000 -0.00149 -0.00130 0.00050 D8 -2.09960 0.00013 0.00000 -0.00030 0.00067 -2.09893 D9 2.13692 0.00062 0.00000 0.01130 0.01276 2.14969 D10 -2.13039 -0.00057 0.00000 -0.01409 -0.01528 -2.14566 D11 2.05140 -0.00048 0.00000 -0.01290 -0.01331 2.03809 D12 0.00473 0.00001 0.00000 -0.00130 -0.00122 0.00352 D13 2.10717 -0.00019 0.00000 -0.00283 -0.00375 2.10342 D14 0.00577 -0.00010 0.00000 -0.00164 -0.00178 0.00398 D15 -2.04090 0.00039 0.00000 0.00996 0.01031 -2.03058 D16 -1.38557 0.00883 0.00000 0.11062 0.11073 -1.27484 D17 3.07547 0.00513 0.00000 0.08427 0.08439 -3.12332 D18 0.36271 0.00345 0.00000 0.06559 0.06559 0.42830 D19 1.45932 0.00495 0.00000 0.06058 0.06061 1.51994 D20 -0.36282 0.00126 0.00000 0.03423 0.03427 -0.32855 D21 -3.07558 -0.00042 0.00000 0.01555 0.01547 -3.06011 D22 0.00169 -0.00013 0.00000 0.00137 0.00117 0.00286 D23 2.10365 -0.00044 0.00000 0.00011 -0.00094 2.10272 D24 -2.14483 -0.00053 0.00000 -0.00818 -0.00868 -2.15351 D25 2.14465 0.00040 0.00000 0.01112 0.01118 2.15584 D26 -2.03657 0.00008 0.00000 0.00985 0.00907 -2.02750 D27 -0.00187 0.00000 0.00000 0.00156 0.00133 -0.00054 D28 -2.10458 0.00041 0.00000 0.00305 0.00420 -2.10038 D29 -0.00261 0.00010 0.00000 0.00179 0.00209 -0.00053 D30 2.03209 0.00001 0.00000 -0.00651 -0.00566 2.02643 D31 1.37170 -0.00827 0.00000 -0.10413 -0.10435 1.26735 D32 -1.44730 -0.00516 0.00000 -0.07017 -0.07021 -1.51750 D33 -0.35503 -0.00386 0.00000 -0.07464 -0.07468 -0.42971 D34 3.10916 -0.00075 0.00000 -0.04068 -0.04053 3.06862 D35 -3.09166 -0.00442 0.00000 -0.07335 -0.07362 3.11791 D36 0.37253 -0.00131 0.00000 -0.03940 -0.03947 0.33306 D37 -1.37632 0.00830 0.00000 0.10560 0.10581 -1.27051 D38 0.35052 0.00462 0.00000 0.08955 0.08957 0.44009 D39 3.13955 0.00223 0.00000 0.03802 0.03838 -3.10526 D40 1.44281 0.00526 0.00000 0.07191 0.07195 1.51476 D41 -3.11353 0.00158 0.00000 0.05585 0.05571 -3.05783 D42 -0.32451 -0.00081 0.00000 0.00433 0.00452 -0.31999 Item Value Threshold Converged? Maximum Force 0.008925 0.000450 NO RMS Force 0.003125 0.000300 NO Maximum Displacement 0.180691 0.001800 NO RMS Displacement 0.062241 0.001200 NO Predicted change in Energy=-8.352562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901339 -2.234808 1.409479 2 6 0 -0.502170 -0.958893 1.746178 3 6 0 -0.691576 0.099791 0.889343 4 6 0 0.875042 -0.383691 -0.624867 5 6 0 1.373037 -1.540668 -0.070641 6 6 0 0.654444 -2.717968 -0.098901 7 1 0 -0.719917 -3.057241 2.073356 8 1 0 0.235561 -0.851796 2.522977 9 1 0 2.155964 -1.449717 0.663482 10 1 0 -0.079293 -2.869076 -0.868318 11 1 0 1.037471 -3.605699 0.365061 12 1 0 -1.696023 -2.371119 0.700282 13 1 0 -0.362727 1.086043 1.152915 14 1 0 -1.470874 0.054476 0.151751 15 1 0 0.142169 -0.443993 -1.407731 16 1 0 1.429822 0.533140 -0.580296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378644 0.000000 3 C 2.401019 1.375083 0.000000 4 C 3.274251 2.801683 2.231788 0.000000 5 C 2.800958 2.675013 2.806297 1.376141 0.000000 6 C 2.220161 2.799360 3.275388 2.402947 1.379569 7 H 1.072401 2.134835 3.371875 4.119729 3.358150 8 H 2.108350 1.076630 2.105674 3.246072 2.914662 9 H 3.243451 2.911840 3.249688 2.106422 1.077118 10 H 2.503281 3.265458 3.504060 2.673418 2.123728 11 H 2.594057 3.359101 4.122515 3.374563 2.137005 12 H 1.073809 2.124516 2.673959 3.509454 3.271560 13 H 3.374015 2.133816 1.072522 2.617766 3.377806 14 H 2.673400 2.123088 1.073965 2.509670 3.268298 15 H 3.497513 3.259975 2.503474 1.074064 2.122627 16 H 4.129776 3.372127 2.616861 1.072542 2.136271 6 7 8 9 10 6 C 0.000000 7 H 2.592812 0.000000 8 H 3.245352 2.445216 0.000000 9 H 2.108139 3.583653 2.739193 0.000000 10 H 1.073875 3.016497 3.958464 3.058981 0.000000 11 H 1.072397 2.511472 3.589380 2.447109 1.819615 12 H 2.506730 1.819032 3.059670 3.960826 2.307008 13 H 4.131849 4.259295 2.447496 3.607412 4.450695 14 H 3.502320 3.733535 3.058752 3.959598 3.394730 15 H 2.673280 4.437367 3.952910 3.058884 2.494201 16 H 3.376782 4.955207 3.602029 2.450712 3.733023 11 12 13 14 15 11 H 0.000000 12 H 3.018037 0.000000 13 H 4.959204 3.732898 0.000000 14 H 4.442316 2.497016 1.815062 0.000000 15 H 3.733730 3.396540 3.025366 2.298339 0.000000 16 H 4.263523 4.454830 2.554007 3.029694 1.815899 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 1.104614 1.205919 -0.191085 2 6 0 1.335569 0.004873 0.445159 3 6 0 1.122112 -1.195037 -0.191635 4 6 0 -1.109649 -1.206085 -0.190384 5 6 0 -1.339420 -0.006346 0.443330 6 6 0 -1.115527 1.196852 -0.193377 7 1 0 1.245215 2.134498 0.326616 8 1 0 1.368559 0.004560 1.521284 9 1 0 -1.370619 -0.004621 1.519994 10 1 0 -1.156062 1.241154 -1.265571 11 1 0 -1.266235 2.125880 0.320657 12 1 0 1.150903 1.254837 -1.262780 13 1 0 1.288646 -2.124564 0.316842 14 1 0 1.158523 -1.242168 -1.263948 15 1 0 -1.139790 -1.252993 -1.263000 16 1 0 -1.265328 -2.137642 0.317861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5196434 3.7162651 2.3861574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5441492905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000834 0.000357 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598442069 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010395061 -0.001453337 -0.003886583 2 6 -0.012322827 0.001058660 0.001487813 3 6 0.007273180 -0.000548526 -0.002199806 4 6 -0.002615053 0.001237883 0.006897998 5 6 0.001039594 -0.002803084 -0.010811823 6 6 -0.004108687 0.004141939 0.009376668 7 1 -0.001179281 0.000217649 0.000931715 8 1 -0.003697068 0.000814356 0.002133412 9 1 0.002350573 -0.001045834 -0.004126133 10 1 0.001527326 -0.001077200 -0.001062965 11 1 0.000989839 -0.000283354 -0.001073969 12 1 -0.001146339 0.000015921 0.001472442 13 1 0.000337545 0.000025380 0.000481504 14 1 -0.001015756 0.000227008 0.001257191 15 1 0.001571648 -0.000292868 -0.001186214 16 1 0.000600246 -0.000234594 0.000308749 ------------------------------------------------------------------- Cartesian Forces: Max 0.012322827 RMS 0.003832107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093517 RMS 0.001817668 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 --- -0.22150 0.00609 0.01553 0.01677 0.02112 Eigenvalues --- 0.02502 0.03995 0.05156 0.05294 0.05971 Eigenvalues --- 0.06213 0.06578 0.06665 0.06779 0.06901 Eigenvalues --- 0.08002 0.08070 0.08111 0.08136 0.08707 Eigenvalues --- 0.09253 0.09506 0.14823 0.15011 0.15090 Eigenvalues --- 0.16281 0.18678 0.31658 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36056 0.36058 0.36059 Eigenvalues --- 0.36064 0.36369 0.38304 0.39519 0.40137 Eigenvalues --- 0.42461 0.489601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.58247 -0.56200 0.18288 -0.18222 0.17860 R5 D17 D35 D36 D20 1 -0.16967 0.14016 -0.13689 -0.13432 0.13324 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06534 0.17860 0.00072 -0.22150 2 R2 -0.57621 -0.56200 -0.00004 0.00609 3 R3 0.00418 -0.00091 -0.00301 0.01553 4 R4 0.00347 -0.00077 -0.00978 0.01677 5 R5 -0.06519 -0.16967 -0.00279 0.02112 6 R6 0.00000 0.01759 0.00488 0.02502 7 R7 0.57672 0.58247 0.00004 0.03995 8 R8 -0.00416 -0.00227 -0.00005 0.05156 9 R9 -0.00345 0.00119 0.00004 0.05294 10 R10 -0.06536 -0.18222 0.00001 0.05971 11 R11 -0.00345 0.00066 -0.00056 0.06213 12 R12 -0.00416 -0.00253 -0.00144 0.06578 13 R13 0.06540 0.18288 -0.00025 0.06665 14 R14 0.00000 0.02175 -0.00088 0.06779 15 R15 0.00347 -0.00161 -0.00002 0.06901 16 R16 0.00418 -0.00160 0.00021 0.08002 17 A1 0.10786 0.10904 -0.00002 0.08070 18 A2 -0.03435 -0.02340 0.00005 0.08111 19 A3 -0.01553 -0.02391 0.00007 0.08136 20 A4 0.04332 -0.00280 0.00019 0.08707 21 A5 0.00977 0.02453 0.00038 0.09253 22 A6 -0.01418 -0.00493 0.00015 0.09506 23 A7 -0.00008 -0.03987 -0.00121 0.14823 24 A8 -0.01139 0.02276 0.00045 0.15011 25 A9 0.01151 0.01348 0.00017 0.15090 26 A10 -0.10819 -0.10179 -0.00471 0.16281 27 A11 0.03542 0.02769 0.00025 0.18678 28 A12 0.01473 0.02303 0.00645 0.31658 29 A13 -0.04275 -0.02700 -0.00012 0.36029 30 A14 -0.00913 -0.00093 0.00001 0.36030 31 A15 0.01418 0.00173 -0.00002 0.36030 32 A16 -0.10837 -0.08837 -0.00011 0.36032 33 A17 -0.00924 -0.00279 0.00021 0.36056 34 A18 -0.04247 -0.03150 -0.00005 0.36058 35 A19 0.01430 0.01955 0.00013 0.36059 36 A20 0.03557 0.02703 0.00024 0.36064 37 A21 0.01389 0.00239 0.00003 0.36369 38 A22 0.00004 -0.04139 0.00284 0.38304 39 A23 0.01136 0.02002 -0.00298 0.39519 40 A24 -0.01130 0.01917 0.00264 0.40137 41 A25 0.10796 0.10115 0.00041 0.42461 42 A26 0.00973 0.02887 -0.00779 0.48960 43 A27 0.04327 0.00628 0.000001000.00000 44 A28 -0.01508 -0.02104 0.000001000.00000 45 A29 -0.03471 -0.02743 0.000001000.00000 46 A30 -0.01408 -0.00550 0.000001000.00000 47 D1 0.05859 0.05893 0.000001000.00000 48 D2 0.05627 0.06761 0.000001000.00000 49 D3 0.17050 0.11950 0.000001000.00000 50 D4 0.16818 0.12818 0.000001000.00000 51 D5 -0.01339 -0.02902 0.000001000.00000 52 D6 -0.01572 -0.02034 0.000001000.00000 53 D7 -0.00002 0.00380 0.000001000.00000 54 D8 -0.00210 0.00466 0.000001000.00000 55 D9 0.00567 0.00453 0.000001000.00000 56 D10 -0.00562 -0.00035 0.000001000.00000 57 D11 -0.00769 0.00051 0.000001000.00000 58 D12 0.00007 0.00038 0.000001000.00000 59 D13 0.00209 0.00072 0.000001000.00000 60 D14 0.00001 0.00158 0.000001000.00000 61 D15 0.00778 0.00145 0.000001000.00000 62 D16 0.05768 0.04889 0.000001000.00000 63 D17 0.16969 0.14016 0.000001000.00000 64 D18 -0.01410 -0.00745 0.000001000.00000 65 D19 0.05564 0.04197 0.000001000.00000 66 D20 0.16764 0.13324 0.000001000.00000 67 D21 -0.01614 -0.01437 0.000001000.00000 68 D22 -0.00009 0.00218 0.000001000.00000 69 D23 -0.00135 0.01020 0.000001000.00000 70 D24 0.00663 0.00881 0.000001000.00000 71 D25 -0.00657 -0.00597 0.000001000.00000 72 D26 -0.00782 0.00205 0.000001000.00000 73 D27 0.00015 0.00065 0.000001000.00000 74 D28 0.00133 -0.00743 0.000001000.00000 75 D29 0.00008 0.00059 0.000001000.00000 76 D30 0.00805 -0.00081 0.000001000.00000 77 D31 -0.05758 -0.04848 0.000001000.00000 78 D32 -0.05569 -0.04591 0.000001000.00000 79 D33 0.01407 0.00250 0.000001000.00000 80 D34 0.01596 0.00507 0.000001000.00000 81 D35 -0.16982 -0.13689 0.000001000.00000 82 D36 -0.16793 -0.13432 0.000001000.00000 83 D37 -0.05817 -0.05876 0.000001000.00000 84 D38 0.01344 0.02981 0.000001000.00000 85 D39 -0.17042 -0.12414 0.000001000.00000 86 D40 -0.05562 -0.06114 0.000001000.00000 87 D41 0.01599 0.02744 0.000001000.00000 88 D42 -0.16787 -0.12652 0.000001000.00000 RFO step: Lambda0=2.362063527D-06 Lambda=-6.14714962D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05398837 RMS(Int)= 0.00227452 Iteration 2 RMS(Cart)= 0.00318294 RMS(Int)= 0.00065449 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00065447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60526 -0.00087 0.00000 0.00345 0.00352 2.60878 R2 4.19550 0.00051 0.00000 -0.15812 -0.15807 4.03743 R3 2.02654 0.00021 0.00000 0.00136 0.00136 2.02790 R4 2.02920 -0.00013 0.00000 -0.00042 -0.00042 2.02878 R5 2.59853 -0.00058 0.00000 0.00823 0.00829 2.60682 R6 2.03454 -0.00091 0.00000 0.00096 0.00096 2.03549 R7 4.21747 0.00166 0.00000 -0.17867 -0.17873 4.03874 R8 2.02677 0.00025 0.00000 0.00068 0.00068 2.02746 R9 2.02950 -0.00014 0.00000 -0.00142 -0.00142 2.02808 R10 2.60053 -0.00140 0.00000 0.00565 0.00557 2.60610 R11 2.02969 -0.00019 0.00000 -0.00122 -0.00122 2.02847 R12 2.02681 0.00012 0.00000 0.00065 0.00065 2.02747 R13 2.60701 -0.00150 0.00000 0.00131 0.00127 2.60827 R14 2.03546 -0.00119 0.00000 0.00086 0.00086 2.03632 R15 2.02933 -0.00013 0.00000 -0.00010 -0.00010 2.02923 R16 2.02654 0.00012 0.00000 0.00134 0.00134 2.02788 A1 1.73599 0.00210 0.00000 0.05846 0.05766 1.79365 A2 2.10551 -0.00066 0.00000 -0.00720 -0.00970 2.09580 A3 2.08640 -0.00023 0.00000 -0.00872 -0.00893 2.07747 A4 1.70635 0.00252 0.00000 0.03875 0.03870 1.74506 A5 1.61307 -0.00225 0.00000 -0.02666 -0.02610 1.58697 A6 2.02273 -0.00008 0.00000 -0.01289 -0.01316 2.00957 A7 2.11820 0.00206 0.00000 -0.01018 -0.01095 2.10726 A8 2.05632 -0.00136 0.00000 -0.00143 -0.00145 2.05487 A9 2.05712 -0.00121 0.00000 -0.00032 -0.00034 2.05678 A10 1.73077 0.00202 0.00000 0.06352 0.06269 1.79346 A11 2.10902 -0.00058 0.00000 -0.00756 -0.00898 2.10005 A12 2.08911 -0.00040 0.00000 -0.00964 -0.00943 2.07968 A13 1.72209 0.00179 0.00000 0.01646 0.01658 1.73867 A14 1.60505 -0.00233 0.00000 -0.03293 -0.03238 1.57267 A15 2.01536 0.00035 0.00000 -0.00275 -0.00295 2.01242 A16 1.73443 0.00210 0.00000 0.05839 0.05740 1.79183 A17 1.59852 -0.00210 0.00000 -0.01967 -0.01914 1.57938 A18 1.72107 0.00180 0.00000 0.02098 0.02142 1.74249 A19 2.08664 -0.00021 0.00000 -0.00855 -0.00867 2.07797 A20 2.11153 -0.00083 0.00000 -0.01075 -0.01239 2.09914 A21 2.01665 0.00030 0.00000 -0.00516 -0.00552 2.01112 A22 2.11850 0.00188 0.00000 -0.00813 -0.00844 2.11006 A23 2.05617 -0.00116 0.00000 0.00000 -0.00007 2.05610 A24 2.05402 -0.00115 0.00000 -0.00029 -0.00035 2.05367 A25 1.73693 0.00249 0.00000 0.05579 0.05487 1.79180 A26 1.60941 -0.00213 0.00000 -0.01621 -0.01573 1.59369 A27 1.70772 0.00223 0.00000 0.04055 0.04082 1.74854 A28 2.08364 -0.00012 0.00000 -0.00756 -0.00801 2.07563 A29 2.10776 -0.00083 0.00000 -0.01025 -0.01294 2.09481 A30 2.02366 -0.00011 0.00000 -0.01450 -0.01509 2.00857 D1 1.27582 -0.00502 0.00000 -0.11437 -0.11444 1.16137 D2 -1.51911 -0.00310 0.00000 -0.07562 -0.07561 -1.59472 D3 3.10753 -0.00082 0.00000 -0.03149 -0.03194 3.07559 D4 0.31260 0.00110 0.00000 0.00725 0.00689 0.31949 D5 -0.43921 -0.00357 0.00000 -0.11571 -0.11546 -0.55467 D6 3.04905 -0.00165 0.00000 -0.07697 -0.07663 2.97242 D7 0.00050 0.00009 0.00000 -0.00071 -0.00047 0.00004 D8 -2.09893 0.00032 0.00000 0.00258 0.00342 -2.09551 D9 2.14969 0.00054 0.00000 0.01557 0.01723 2.16692 D10 -2.14566 -0.00051 0.00000 -0.02011 -0.02157 -2.16723 D11 2.03809 -0.00028 0.00000 -0.01681 -0.01768 2.02041 D12 0.00352 -0.00005 0.00000 -0.00382 -0.00387 -0.00035 D13 2.10342 -0.00033 0.00000 -0.00686 -0.00748 2.09594 D14 0.00398 -0.00010 0.00000 -0.00356 -0.00359 0.00039 D15 -2.03058 0.00013 0.00000 0.00943 0.01022 -2.02037 D16 -1.27484 0.00509 0.00000 0.11221 0.11238 -1.16246 D17 -3.12332 0.00178 0.00000 0.05245 0.05280 -3.07052 D18 0.42830 0.00346 0.00000 0.10909 0.10891 0.53721 D19 1.51994 0.00314 0.00000 0.07323 0.07329 1.59323 D20 -0.32855 -0.00017 0.00000 0.01347 0.01371 -0.31483 D21 -3.06011 0.00151 0.00000 0.07012 0.06982 -2.99029 D22 0.00286 -0.00017 0.00000 -0.00037 -0.00061 0.00225 D23 2.10272 -0.00054 0.00000 -0.00568 -0.00634 2.09638 D24 -2.15351 -0.00044 0.00000 -0.01231 -0.01346 -2.16697 D25 2.15584 0.00033 0.00000 0.01484 0.01573 2.17157 D26 -2.02750 -0.00005 0.00000 0.00953 0.01001 -2.01749 D27 -0.00054 0.00006 0.00000 0.00290 0.00288 0.00234 D28 -2.10038 0.00045 0.00000 0.00775 0.00828 -2.09210 D29 -0.00053 0.00007 0.00000 0.00245 0.00256 0.00203 D30 2.02643 0.00018 0.00000 -0.00418 -0.00457 2.02187 D31 1.26735 -0.00479 0.00000 -0.10513 -0.10534 1.16200 D32 -1.51750 -0.00320 0.00000 -0.07854 -0.07855 -1.59605 D33 -0.42971 -0.00352 0.00000 -0.11460 -0.11442 -0.54413 D34 3.06862 -0.00193 0.00000 -0.08801 -0.08762 2.98100 D35 3.11791 -0.00147 0.00000 -0.04406 -0.04465 3.07325 D36 0.33306 0.00012 0.00000 -0.01747 -0.01786 0.31520 D37 -1.27051 0.00462 0.00000 0.10717 0.10734 -1.16317 D38 0.44009 0.00357 0.00000 0.11930 0.11908 0.55916 D39 -3.10526 0.00056 0.00000 0.02457 0.02528 -3.07998 D40 1.51476 0.00303 0.00000 0.08068 0.08064 1.59540 D41 -3.05783 0.00197 0.00000 0.09280 0.09237 -2.96545 D42 -0.31999 -0.00104 0.00000 -0.00192 -0.00142 -0.32141 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.001818 0.000300 NO Maximum Displacement 0.212231 0.001800 NO RMS Displacement 0.053740 0.001200 NO Predicted change in Energy=-3.797957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866326 -2.241617 1.389023 2 6 0 -0.540779 -0.952655 1.761045 3 6 0 -0.653424 0.089675 0.864496 4 6 0 0.844596 -0.373082 -0.587901 5 6 0 1.380679 -1.548523 -0.105371 6 6 0 0.629531 -2.705733 -0.064149 7 1 0 -0.717462 -3.053284 2.075040 8 1 0 0.123253 -0.825492 2.599564 9 1 0 2.230927 -1.480191 0.553094 10 1 0 -0.117859 -2.866921 -0.818149 11 1 0 1.041574 -3.598292 0.366102 12 1 0 -1.643034 -2.394089 0.663723 13 1 0 -0.337353 1.077349 1.139596 14 1 0 -1.408360 0.045097 0.103004 15 1 0 0.097682 -0.417973 -1.357535 16 1 0 1.415945 0.534512 -0.557513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380509 0.000000 3 C 2.399037 1.379471 0.000000 4 C 3.213551 2.787960 2.137210 0.000000 5 C 2.786149 2.744189 2.786021 1.379087 0.000000 6 C 2.136516 2.788233 3.212890 2.400381 1.380238 7 H 1.073118 2.131303 3.368636 4.088369 3.379452 8 H 2.109522 1.077136 2.109791 3.299234 3.069294 9 H 3.297200 3.069169 3.298626 2.109378 1.077575 10 H 2.413051 3.239679 3.443775 2.683014 2.119397 11 H 2.554803 3.383653 4.089318 3.369110 2.130454 12 H 1.073584 2.120569 2.681178 3.440833 3.232542 13 H 3.370099 2.132721 1.072884 2.546566 3.375912 14 H 2.678938 2.120685 1.073212 2.393331 3.218973 15 H 3.434906 3.227857 2.399852 1.073421 2.119468 16 H 4.087134 3.378779 2.549957 1.072889 2.131833 6 7 8 9 10 6 C 0.000000 7 H 2.551727 0.000000 8 H 3.299543 2.438233 0.000000 9 H 2.108889 3.672048 3.009811 0.000000 10 H 1.073820 2.960540 3.988273 3.052888 0.000000 11 H 1.073107 2.512312 3.676967 2.436366 1.811530 12 H 2.406548 1.811915 3.054135 3.981836 2.178457 13 H 4.086022 4.252254 2.442226 3.671656 4.408878 14 H 3.427536 3.737142 3.055580 3.971586 3.315685 15 H 2.681335 4.403623 3.978110 3.054431 2.516892 16 H 3.370615 4.934982 3.672574 2.440630 3.740352 11 12 13 14 15 11 H 0.000000 12 H 2.957331 0.000000 13 H 4.935722 3.739269 0.000000 14 H 4.398373 2.513783 1.813042 0.000000 15 H 3.738488 3.319730 2.942942 2.148435 0.000000 16 H 4.251270 4.407434 2.499781 2.941515 1.812479 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 1.069586 1.198792 -0.183329 2 6 0 1.373397 -0.001873 0.426514 3 6 0 1.067488 -1.200244 -0.184441 4 6 0 -1.069721 -1.199181 -0.182047 5 6 0 -1.370790 0.000975 0.426939 6 6 0 -1.066929 1.201198 -0.183135 7 1 0 1.256731 2.123918 0.327259 8 1 0 1.506529 -0.001651 1.495391 9 1 0 -1.503278 0.002705 1.496337 10 1 0 -1.091539 1.259825 -1.255071 11 1 0 -1.255580 2.125986 0.327489 12 1 0 1.086917 1.257788 -1.255150 13 1 0 1.246859 -2.128322 0.323081 14 1 0 1.068267 -1.255926 -1.256208 15 1 0 -1.080166 -1.257041 -1.253857 16 1 0 -1.252916 -2.125283 0.327722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5544459 3.8039899 2.4147564 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6769763484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000014 -0.000775 0.002803 Ang= -0.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602060085 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0015 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 0.003414490 -0.001945650 -0.000354626 2 6 -0.003822257 0.001018986 -0.000853557 3 6 0.003322573 0.000314835 0.000355007 4 6 0.000712216 0.000951512 0.002345611 5 6 0.000531375 -0.000107513 -0.003505482 6 6 -0.000569042 -0.000630680 0.003032586 7 1 -0.000864486 -0.000035983 0.000700878 8 1 -0.002182870 0.000467428 0.000405598 9 1 0.000168792 -0.000295954 -0.002162830 10 1 0.001229722 -0.000736209 -0.001178742 11 1 0.000518685 -0.000484019 -0.000509511 12 1 -0.001746923 0.000228828 0.001614732 13 1 -0.001090821 0.000530424 0.000906348 14 1 -0.002488141 0.001036065 0.002165620 15 1 0.001950917 -0.000279315 -0.002064608 16 1 0.000915770 -0.000032755 -0.000897024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822257 RMS 0.001566338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004868384 RMS 0.001120366 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 --- -0.22122 0.00604 0.01448 0.01637 0.02124 Eigenvalues --- 0.02562 0.04133 0.05008 0.05248 0.06174 Eigenvalues --- 0.06270 0.06446 0.06563 0.06623 0.07009 Eigenvalues --- 0.07938 0.08188 0.08281 0.08304 0.08686 Eigenvalues --- 0.09722 0.09908 0.14864 0.14887 0.15641 Eigenvalues --- 0.16449 0.19102 0.31390 0.36029 0.36030 Eigenvalues --- 0.36030 0.36032 0.36056 0.36058 0.36059 Eigenvalues --- 0.36064 0.36369 0.38282 0.39489 0.40111 Eigenvalues --- 0.42458 0.488551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.58123 -0.57026 0.18214 -0.18121 0.17794 R5 D17 D35 D36 D20 1 -0.16871 0.13863 -0.13495 -0.13249 0.13155 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06490 0.17794 0.00142 -0.22122 2 R2 -0.57778 -0.57026 -0.00002 0.00604 3 R3 0.00418 -0.00090 -0.00056 0.01448 4 R4 0.00348 -0.00079 -0.00291 0.01637 5 R5 -0.06477 -0.16871 0.00061 0.02124 6 R6 0.00000 0.01766 0.00092 0.02562 7 R7 0.57872 0.58123 0.00000 0.04133 8 R8 -0.00416 -0.00227 -0.00025 0.05008 9 R9 -0.00345 0.00115 0.00003 0.05248 10 R10 -0.06477 -0.18121 0.00071 0.06174 11 R11 -0.00345 0.00063 0.00003 0.06270 12 R12 -0.00416 -0.00253 0.00031 0.06446 13 R13 0.06489 0.18214 -0.00046 0.06563 14 R14 0.00000 0.02183 0.00041 0.06623 15 R15 0.00347 -0.00162 0.00389 0.07009 16 R16 0.00419 -0.00159 -0.00005 0.07938 17 A1 0.10767 0.11002 0.00052 0.08188 18 A2 -0.04289 -0.02987 0.00112 0.08281 19 A3 -0.01831 -0.02639 0.00199 0.08304 20 A4 0.04470 -0.00037 0.00023 0.08686 21 A5 0.01002 0.02347 0.00092 0.09722 22 A6 -0.01654 -0.00776 0.00189 0.09908 23 A7 -0.00002 -0.03822 -0.00003 0.14864 24 A8 -0.01029 0.02216 0.00014 0.14887 25 A9 0.01039 0.01178 0.00000 0.15641 26 A10 -0.10843 -0.09635 -0.00079 0.16449 27 A11 0.04192 0.03135 -0.00004 0.19102 28 A12 0.01660 0.02438 0.00581 0.31390 29 A13 -0.04412 -0.03007 0.00037 0.36029 30 A14 -0.00905 -0.00273 0.00017 0.36030 31 A15 0.01537 0.00358 0.00001 0.36030 32 A16 -0.10840 -0.08290 0.00006 0.36032 33 A17 -0.00929 -0.00407 0.00028 0.36056 34 A18 -0.04420 -0.03442 -0.00005 0.36058 35 A19 0.01732 0.02169 0.00006 0.36059 36 A20 0.04231 0.03047 0.00061 0.36064 37 A21 0.01590 0.00453 0.00000 0.36369 38 A22 0.00014 -0.03963 0.00385 0.38282 39 A23 0.01038 0.01858 -0.00110 0.39489 40 A24 -0.01037 0.01866 0.00341 0.40111 41 A25 0.10774 0.10200 0.00138 0.42458 42 A26 0.01004 0.02790 -0.00277 0.48855 43 A27 0.04487 0.00870 0.000001000.00000 44 A28 -0.01886 -0.02433 0.000001000.00000 45 A29 -0.04334 -0.03407 0.000001000.00000 46 A30 -0.01706 -0.00900 0.000001000.00000 47 D1 0.05707 0.05372 0.000001000.00000 48 D2 0.05461 0.06299 0.000001000.00000 49 D3 0.16822 0.11648 0.000001000.00000 50 D4 0.16577 0.12575 0.000001000.00000 51 D5 -0.01309 -0.03127 0.000001000.00000 52 D6 -0.01555 -0.02199 0.000001000.00000 53 D7 0.00007 0.00398 0.000001000.00000 54 D8 0.00003 0.00563 0.000001000.00000 55 D9 0.01032 0.00798 0.000001000.00000 56 D10 -0.01029 -0.00368 0.000001000.00000 57 D11 -0.01033 -0.00203 0.000001000.00000 58 D12 -0.00004 0.00031 0.000001000.00000 59 D13 -0.00004 -0.00049 0.000001000.00000 60 D14 -0.00008 0.00115 0.000001000.00000 61 D15 0.01020 0.00350 0.000001000.00000 62 D16 0.05557 0.04790 0.000001000.00000 63 D17 0.16748 0.13863 0.000001000.00000 64 D18 -0.01433 -0.00504 0.000001000.00000 65 D19 0.05360 0.04081 0.000001000.00000 66 D20 0.16551 0.13155 0.000001000.00000 67 D21 -0.01630 -0.01212 0.000001000.00000 68 D22 0.00004 0.00233 0.000001000.00000 69 D23 0.00036 0.01212 0.000001000.00000 70 D24 0.01063 0.01273 0.000001000.00000 71 D25 -0.01059 -0.00996 0.000001000.00000 72 D26 -0.01026 -0.00018 0.000001000.00000 73 D27 0.00001 0.00044 0.000001000.00000 74 D28 -0.00035 -0.00935 0.000001000.00000 75 D29 -0.00002 0.00044 0.000001000.00000 76 D30 0.01025 0.00105 0.000001000.00000 77 D31 -0.05569 -0.04788 0.000001000.00000 78 D32 -0.05394 -0.04542 0.000001000.00000 79 D33 0.01417 -0.00059 0.000001000.00000 80 D34 0.01592 0.00186 0.000001000.00000 81 D35 -0.16744 -0.13495 0.000001000.00000 82 D36 -0.16569 -0.13249 0.000001000.00000 83 D37 -0.05693 -0.05444 0.000001000.00000 84 D38 0.01300 0.03154 0.000001000.00000 85 D39 -0.16804 -0.12090 0.000001000.00000 86 D40 -0.05428 -0.05688 0.000001000.00000 87 D41 0.01565 0.02910 0.000001000.00000 88 D42 -0.16539 -0.12335 0.000001000.00000 RFO step: Lambda0=9.084561239D-06 Lambda=-1.09587947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01524194 RMS(Int)= 0.00027735 Iteration 2 RMS(Cart)= 0.00024819 RMS(Int)= 0.00018935 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60878 0.00140 0.00000 0.00379 0.00379 2.61258 R2 4.03743 0.00266 0.00000 -0.02253 -0.02251 4.01492 R3 2.02790 0.00036 0.00000 0.00140 0.00140 2.02929 R4 2.02878 0.00014 0.00000 0.00063 0.00063 2.02941 R5 2.60682 0.00019 0.00000 0.00671 0.00671 2.61353 R6 2.03549 -0.00097 0.00000 -0.00044 -0.00044 2.03505 R7 4.03874 0.00487 0.00000 -0.03014 -0.03016 4.00858 R8 2.02746 0.00040 0.00000 0.00141 0.00141 2.02887 R9 2.02808 0.00017 0.00000 0.00050 0.00050 2.02858 R10 2.60610 0.00054 0.00000 0.00862 0.00861 2.61471 R11 2.02847 0.00013 0.00000 0.00043 0.00043 2.02890 R12 2.02747 0.00043 0.00000 0.00165 0.00165 2.02911 R13 2.60827 0.00164 0.00000 0.00488 0.00488 2.61315 R14 2.03632 -0.00121 0.00000 -0.00057 -0.00057 2.03575 R15 2.02923 0.00008 0.00000 0.00047 0.00047 2.02970 R16 2.02788 0.00040 0.00000 0.00163 0.00163 2.02951 A1 1.79365 0.00002 0.00000 0.01015 0.01007 1.80372 A2 2.09580 -0.00021 0.00000 -0.00447 -0.00475 2.09105 A3 2.07747 -0.00047 0.00000 -0.00653 -0.00685 2.07061 A4 1.74506 0.00106 0.00000 0.01410 0.01417 1.75923 A5 1.58697 0.00087 0.00000 0.01885 0.01890 1.60587 A6 2.00957 -0.00023 0.00000 -0.00935 -0.00974 1.99982 A7 2.10726 0.00270 0.00000 0.00337 0.00331 2.11056 A8 2.05487 -0.00125 0.00000 -0.00059 -0.00056 2.05430 A9 2.05678 -0.00143 0.00000 -0.00178 -0.00176 2.05502 A10 1.79346 -0.00031 0.00000 0.01155 0.01147 1.80493 A11 2.10005 -0.00031 0.00000 -0.00721 -0.00770 2.09235 A12 2.07968 -0.00064 0.00000 -0.00945 -0.01006 2.06962 A13 1.73867 0.00157 0.00000 0.01848 0.01860 1.75727 A14 1.57267 0.00147 0.00000 0.02941 0.02950 1.60216 A15 2.01242 -0.00025 0.00000 -0.00993 -0.01073 2.00169 A16 1.79183 -0.00020 0.00000 0.01115 0.01105 1.80288 A17 1.57938 0.00103 0.00000 0.02673 0.02680 1.60618 A18 1.74249 0.00144 0.00000 0.01677 0.01690 1.75939 A19 2.07797 -0.00040 0.00000 -0.00764 -0.00816 2.06981 A20 2.09914 -0.00039 0.00000 -0.00771 -0.00811 2.09103 A21 2.01112 -0.00023 0.00000 -0.00957 -0.01024 2.00088 A22 2.11006 0.00240 0.00000 0.00375 0.00368 2.11374 A23 2.05610 -0.00134 0.00000 -0.00206 -0.00203 2.05406 A24 2.05367 -0.00109 0.00000 -0.00100 -0.00097 2.05270 A25 1.79180 0.00014 0.00000 0.01012 0.01003 1.80183 A26 1.59369 0.00044 0.00000 0.01586 0.01589 1.60958 A27 1.74854 0.00093 0.00000 0.01206 0.01214 1.76068 A28 2.07563 -0.00023 0.00000 -0.00462 -0.00487 2.07076 A29 2.09481 -0.00027 0.00000 -0.00467 -0.00489 2.08993 A30 2.00857 -0.00022 0.00000 -0.00901 -0.00930 1.99927 D1 1.16137 -0.00094 0.00000 -0.02268 -0.02273 1.13864 D2 -1.59472 -0.00068 0.00000 -0.02514 -0.02516 -1.61989 D3 3.07559 0.00030 0.00000 -0.00014 -0.00026 3.07533 D4 0.31949 0.00056 0.00000 -0.00260 -0.00269 0.31680 D5 -0.55467 -0.00184 0.00000 -0.04901 -0.04893 -0.60360 D6 2.97242 -0.00157 0.00000 -0.05148 -0.05136 2.92106 D7 0.00004 0.00010 0.00000 -0.00113 -0.00113 -0.00110 D8 -2.09551 0.00020 0.00000 -0.00225 -0.00226 -2.09777 D9 2.16692 0.00022 0.00000 0.00227 0.00226 2.16917 D10 -2.16723 -0.00010 0.00000 -0.00552 -0.00551 -2.17274 D11 2.02041 0.00000 0.00000 -0.00665 -0.00664 2.01377 D12 -0.00035 0.00002 0.00000 -0.00213 -0.00212 -0.00247 D13 2.09594 -0.00015 0.00000 -0.00126 -0.00126 2.09468 D14 0.00039 -0.00005 0.00000 -0.00239 -0.00239 -0.00200 D15 -2.02037 -0.00003 0.00000 0.00213 0.00213 -2.01824 D16 -1.16246 0.00113 0.00000 0.02269 0.02276 -1.13970 D17 -3.07052 -0.00046 0.00000 -0.00511 -0.00490 -3.07542 D18 0.53721 0.00250 0.00000 0.06150 0.06132 0.59852 D19 1.59323 0.00091 0.00000 0.02541 0.02544 1.61867 D20 -0.31483 -0.00068 0.00000 -0.00239 -0.00222 -0.31705 D21 -2.99029 0.00228 0.00000 0.06422 0.06400 -2.92629 D22 0.00225 -0.00011 0.00000 -0.00015 -0.00014 0.00211 D23 2.09638 -0.00027 0.00000 0.00058 0.00060 2.09698 D24 -2.16697 -0.00017 0.00000 -0.00236 -0.00228 -2.16925 D25 2.17157 0.00005 0.00000 0.00337 0.00328 2.17484 D26 -2.01749 -0.00011 0.00000 0.00409 0.00402 -2.01347 D27 0.00234 -0.00001 0.00000 0.00115 0.00114 0.00348 D28 -2.09210 0.00021 0.00000 0.00036 0.00035 -2.09175 D29 0.00203 0.00004 0.00000 0.00109 0.00110 0.00312 D30 2.02187 0.00015 0.00000 -0.00185 -0.00179 2.02008 D31 1.16200 -0.00126 0.00000 -0.02359 -0.02365 1.13835 D32 -1.59605 -0.00091 0.00000 -0.02535 -0.02537 -1.62142 D33 -0.54413 -0.00224 0.00000 -0.05951 -0.05936 -0.60349 D34 2.98100 -0.00189 0.00000 -0.06126 -0.06108 2.91992 D35 3.07325 0.00021 0.00000 0.00158 0.00139 3.07465 D36 0.31520 0.00056 0.00000 -0.00018 -0.00033 0.31487 D37 -1.16317 0.00111 0.00000 0.02487 0.02492 -1.13825 D38 0.55916 0.00163 0.00000 0.04822 0.04815 0.60732 D39 -3.07998 -0.00002 0.00000 0.00498 0.00509 -3.07489 D40 1.59540 0.00070 0.00000 0.02640 0.02641 1.62181 D41 -2.96545 0.00123 0.00000 0.04974 0.04965 -2.91581 D42 -0.32141 -0.00043 0.00000 0.00651 0.00658 -0.31483 Item Value Threshold Converged? Maximum Force 0.004868 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.062787 0.001800 NO RMS Displacement 0.015275 0.001200 NO Predicted change in Energy=-5.581414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860788 -2.246051 1.386374 2 6 0 -0.550412 -0.952085 1.761439 3 6 0 -0.645780 0.091746 0.859179 4 6 0 0.840793 -0.366849 -0.582866 5 6 0 1.382439 -1.551365 -0.115942 6 6 0 0.627294 -2.708333 -0.057873 7 1 0 -0.722201 -3.051533 2.082907 8 1 0 0.090740 -0.818777 2.616348 9 1 0 2.249823 -1.488840 0.519869 10 1 0 -0.108069 -2.882090 -0.821204 11 1 0 1.050426 -3.600102 0.365347 12 1 0 -1.651594 -2.400483 0.676389 13 1 0 -0.342700 1.079737 1.150219 14 1 0 -1.422011 0.060868 0.118322 15 1 0 0.115197 -0.409947 -1.373036 16 1 0 1.426435 0.532886 -0.561400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382517 0.000000 3 C 2.406128 1.383022 0.000000 4 C 3.210091 2.788139 2.121250 0.000000 5 C 2.787761 2.760364 2.786458 1.383646 0.000000 6 C 2.124604 2.789497 3.209695 2.409096 1.382820 7 H 1.073856 2.130854 3.373952 4.093510 3.393369 8 H 2.110771 1.076901 2.111671 3.316894 3.109756 9 H 3.316640 3.109810 3.316308 2.111931 1.077274 10 H 2.417547 3.254325 3.457820 2.698811 2.118924 11 H 2.555130 3.394665 4.092765 3.375941 2.130539 12 H 1.073919 2.118441 2.693748 3.454473 3.248715 13 H 3.374173 2.131908 1.073633 2.548892 3.391455 14 H 2.691616 2.117921 1.073479 2.407258 3.243319 15 H 3.455165 3.249904 2.411133 1.073646 2.118731 16 H 4.092395 3.392439 2.550828 1.073760 2.131776 6 7 8 9 10 6 C 0.000000 7 H 2.553794 0.000000 8 H 3.318098 2.435289 0.000000 9 H 2.110344 3.703786 3.083156 0.000000 10 H 1.074070 2.973168 4.014169 3.049472 0.000000 11 H 1.073969 2.528467 3.704561 2.433076 1.807085 12 H 2.413969 1.807189 3.049748 4.009570 2.203906 13 H 4.092658 4.252214 2.437572 3.703526 4.431437 14 H 3.449517 3.746514 3.049971 4.005646 3.357105 15 H 2.697124 4.429758 4.010352 3.050201 2.542805 16 H 3.376042 4.945408 3.702588 2.436080 3.752900 11 12 13 14 15 11 H 0.000000 12 H 2.972666 0.000000 13 H 4.945474 3.748286 0.000000 14 H 4.424553 2.534245 1.807710 0.000000 15 H 3.751496 3.359156 2.965744 2.192903 0.000000 16 H 4.252274 4.428435 2.521612 2.966221 1.807493 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 1.063054 1.202422 -0.180979 2 6 0 1.380859 -0.000853 0.421087 3 6 0 1.059931 -1.203704 -0.181329 4 6 0 -1.061319 -1.204177 -0.180160 5 6 0 -1.379505 0.000930 0.420630 6 6 0 -1.061548 1.204919 -0.180623 7 1 0 1.265379 2.124924 0.330121 8 1 0 1.542121 -0.000717 1.485845 9 1 0 -1.541034 0.002036 1.485725 10 1 0 -1.103295 1.272413 -1.251757 11 1 0 -1.263085 2.126470 0.332734 12 1 0 1.100606 1.267681 -1.252255 13 1 0 1.259466 -2.127285 0.328446 14 1 0 1.093022 -1.266552 -1.252456 15 1 0 -1.099877 -1.270390 -1.251068 16 1 0 -1.262141 -2.125804 0.332903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407095 3.8024433 2.4047013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3692750115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000167 -0.000186 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602659079 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118932 0.000533942 0.001844915 2 6 -0.002082805 0.000050805 -0.000913635 3 6 0.000749365 -0.000198004 0.001677222 4 6 0.001932204 -0.001267035 0.000894317 5 6 -0.000561939 -0.000177731 -0.002111546 6 6 0.002219129 0.000420122 -0.000224009 7 1 0.000034576 0.000135556 0.000324775 8 1 -0.000652043 0.000064293 -0.000302781 9 1 -0.000569124 0.000040342 -0.000646773 10 1 -0.000574848 0.000056651 0.000086648 11 1 0.000300551 0.000105602 0.000034817 12 1 -0.000156922 -0.000129302 -0.000384734 13 1 -0.000161591 0.000139049 0.000521183 14 1 -0.000678072 0.000244908 -0.000265365 15 1 -0.000382473 0.000101524 -0.000449449 16 1 0.000465060 -0.000120723 -0.000085586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219129 RMS 0.000815413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002013131 RMS 0.000555786 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 --- -0.22123 0.00605 0.01432 0.01668 0.02105 Eigenvalues --- 0.02533 0.04189 0.04902 0.05333 0.06072 Eigenvalues --- 0.06255 0.06499 0.06638 0.06700 0.07126 Eigenvalues --- 0.07915 0.08172 0.08264 0.08277 0.08656 Eigenvalues --- 0.09874 0.10037 0.14884 0.14910 0.15780 Eigenvalues --- 0.16507 0.19197 0.31112 0.36027 0.36030 Eigenvalues --- 0.36030 0.36032 0.36056 0.36058 0.36058 Eigenvalues --- 0.36065 0.36369 0.38230 0.39466 0.40064 Eigenvalues --- 0.42473 0.487401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.58219 -0.57166 0.18217 -0.18077 0.17784 R5 D17 D35 D36 D20 1 -0.16840 0.13721 -0.13334 -0.13119 0.13031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17784 -0.00013 -0.22123 2 R2 -0.57925 -0.57166 -0.00001 0.00605 3 R3 0.00416 -0.00095 0.00009 0.01432 4 R4 0.00346 -0.00093 0.00056 0.01668 5 R5 -0.06465 -0.16840 0.00019 0.02105 6 R6 0.00000 0.01779 0.00032 0.02533 7 R7 0.57872 0.58219 0.00004 0.04189 8 R8 -0.00418 -0.00236 -0.00029 0.04902 9 R9 -0.00347 0.00092 0.00002 0.05333 10 R10 -0.06467 -0.18077 0.00038 0.06072 11 R11 -0.00347 0.00043 0.00003 0.06255 12 R12 -0.00417 -0.00259 -0.00005 0.06499 13 R13 0.06463 0.18217 -0.00016 0.06638 14 R14 0.00000 0.02201 0.00019 0.06700 15 R15 0.00346 -0.00174 0.00008 0.07126 16 R16 0.00417 -0.00162 -0.00008 0.07915 17 A1 0.10811 0.10975 0.00009 0.08172 18 A2 -0.04582 -0.03201 -0.00007 0.08264 19 A3 -0.02120 -0.02882 -0.00013 0.08277 20 A4 0.04548 -0.00009 -0.00003 0.08656 21 A5 0.00962 0.02328 -0.00010 0.09874 22 A6 -0.01873 -0.00932 -0.00013 0.10037 23 A7 -0.00008 -0.03801 0.00003 0.14884 24 A8 -0.01009 0.02227 0.00008 0.14910 25 A9 0.01006 0.01155 -0.00024 0.15780 26 A10 -0.10782 -0.09584 -0.00107 0.16507 27 A11 0.04568 0.03442 -0.00005 0.19197 28 A12 0.02084 0.02776 0.00229 0.31112 29 A13 -0.04545 -0.03175 0.00106 0.36027 30 A14 -0.00992 -0.00351 -0.00007 0.36030 31 A15 0.01847 0.00640 -0.00002 0.36030 32 A16 -0.10779 -0.08233 0.00016 0.36032 33 A17 -0.00996 -0.00435 0.00001 0.36056 34 A18 -0.04559 -0.03605 0.00001 0.36058 35 A19 0.02117 0.02433 0.00004 0.36058 36 A20 0.04579 0.03313 -0.00009 0.36065 37 A21 0.01873 0.00700 0.00004 0.36369 38 A22 0.00000 -0.03945 0.00083 0.38230 39 A23 0.01007 0.01837 -0.00122 0.39466 40 A24 -0.01010 0.01879 0.00120 0.40064 41 A25 0.10819 0.10155 0.00031 0.42473 42 A26 0.00946 0.02759 -0.00387 0.48740 43 A27 0.04567 0.00905 0.000001000.00000 44 A28 -0.02141 -0.02644 0.000001000.00000 45 A29 -0.04595 -0.03588 0.000001000.00000 46 A30 -0.01894 -0.01055 0.000001000.00000 47 D1 0.05519 0.05341 0.000001000.00000 48 D2 0.05335 0.06257 0.000001000.00000 49 D3 0.16631 0.11544 0.000001000.00000 50 D4 0.16447 0.12460 0.000001000.00000 51 D5 -0.01348 -0.02991 0.000001000.00000 52 D6 -0.01532 -0.02075 0.000001000.00000 53 D7 0.00006 0.00395 0.000001000.00000 54 D8 -0.00001 0.00499 0.000001000.00000 55 D9 0.01110 0.00822 0.000001000.00000 56 D10 -0.01110 -0.00399 0.000001000.00000 57 D11 -0.01117 -0.00295 0.000001000.00000 58 D12 -0.00006 0.00027 0.000001000.00000 59 D13 0.00002 0.00028 0.000001000.00000 60 D14 -0.00005 0.00132 0.000001000.00000 61 D15 0.01106 0.00454 0.000001000.00000 62 D16 0.05575 0.04626 0.000001000.00000 63 D17 0.16689 0.13721 0.000001000.00000 64 D18 -0.01298 -0.00544 0.000001000.00000 65 D19 0.05332 0.03937 0.000001000.00000 66 D20 0.16446 0.13031 0.000001000.00000 67 D21 -0.01541 -0.01234 0.000001000.00000 68 D22 0.00008 0.00240 0.000001000.00000 69 D23 0.00011 0.01188 0.000001000.00000 70 D24 0.01111 0.01337 0.000001000.00000 71 D25 -0.01103 -0.01067 0.000001000.00000 72 D26 -0.01101 -0.00119 0.000001000.00000 73 D27 -0.00001 0.00030 0.000001000.00000 74 D28 0.00000 -0.00886 0.000001000.00000 75 D29 0.00002 0.00062 0.000001000.00000 76 D30 0.01102 0.00211 0.000001000.00000 77 D31 -0.05584 -0.04614 0.000001000.00000 78 D32 -0.05364 -0.04400 0.000001000.00000 79 D33 0.01293 -0.00021 0.000001000.00000 80 D34 0.01513 0.00194 0.000001000.00000 81 D35 -0.16686 -0.13334 0.000001000.00000 82 D36 -0.16465 -0.13119 0.000001000.00000 83 D37 -0.05504 -0.05418 0.000001000.00000 84 D38 0.01352 0.03028 0.000001000.00000 85 D39 -0.16618 -0.11984 0.000001000.00000 86 D40 -0.05300 -0.05640 0.000001000.00000 87 D41 0.01556 0.02806 0.000001000.00000 88 D42 -0.16414 -0.12206 0.000001000.00000 RFO step: Lambda0=8.225984560D-08 Lambda=-9.86555276D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00504006 RMS(Int)= 0.00002164 Iteration 2 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61258 -0.00069 0.00000 -0.00032 -0.00032 2.61226 R2 4.01492 0.00185 0.00000 -0.00452 -0.00452 4.01040 R3 2.02929 0.00011 0.00000 0.00046 0.00046 2.02976 R4 2.02941 0.00039 0.00000 0.00133 0.00133 2.03074 R5 2.61353 -0.00080 0.00000 -0.00036 -0.00036 2.61317 R6 2.03505 -0.00062 0.00000 -0.00075 -0.00075 2.03430 R7 4.00858 0.00201 0.00000 -0.00337 -0.00337 4.00521 R8 2.02887 0.00022 0.00000 0.00074 0.00074 2.02962 R9 2.02858 0.00067 0.00000 0.00213 0.00213 2.03071 R10 2.61471 -0.00139 0.00000 -0.00191 -0.00191 2.61280 R11 2.02890 0.00059 0.00000 0.00190 0.00190 2.03080 R12 2.02911 0.00015 0.00000 0.00058 0.00058 2.02969 R13 2.61315 -0.00100 0.00000 -0.00117 -0.00117 2.61199 R14 2.03575 -0.00084 0.00000 -0.00113 -0.00113 2.03462 R15 2.02970 0.00032 0.00000 0.00113 0.00113 2.03083 R16 2.02951 0.00004 0.00000 0.00029 0.00029 2.02980 A1 1.80372 -0.00001 0.00000 0.00433 0.00431 1.80803 A2 2.09105 -0.00023 0.00000 -0.00274 -0.00275 2.08830 A3 2.07061 0.00013 0.00000 0.00045 0.00045 2.07106 A4 1.75923 0.00057 0.00000 0.00351 0.00352 1.76275 A5 1.60587 -0.00054 0.00000 -0.00275 -0.00275 1.60312 A6 1.99982 0.00010 0.00000 -0.00040 -0.00041 1.99942 A7 2.11056 0.00126 0.00000 0.00230 0.00228 2.11284 A8 2.05430 -0.00062 0.00000 -0.00158 -0.00157 2.05273 A9 2.05502 -0.00071 0.00000 -0.00254 -0.00254 2.05249 A10 1.80493 -0.00006 0.00000 0.00398 0.00396 1.80889 A11 2.09235 -0.00032 0.00000 -0.00448 -0.00450 2.08785 A12 2.06962 0.00009 0.00000 0.00083 0.00081 2.07043 A13 1.75727 0.00075 0.00000 0.00433 0.00435 1.76162 A14 1.60216 -0.00023 0.00000 0.00227 0.00227 1.60444 A15 2.00169 0.00000 0.00000 -0.00168 -0.00170 1.99999 A16 1.80288 0.00030 0.00000 0.00501 0.00499 1.80787 A17 1.60618 -0.00057 0.00000 0.00006 0.00006 1.60624 A18 1.75939 0.00059 0.00000 0.00329 0.00331 1.76271 A19 2.06981 0.00019 0.00000 0.00110 0.00109 2.07089 A20 2.09103 -0.00043 0.00000 -0.00440 -0.00441 2.08662 A21 2.00088 0.00008 0.00000 -0.00097 -0.00098 1.99990 A22 2.11374 0.00111 0.00000 0.00120 0.00118 2.11492 A23 2.05406 -0.00070 0.00000 -0.00260 -0.00260 2.05146 A24 2.05270 -0.00050 0.00000 -0.00116 -0.00117 2.05153 A25 1.80183 0.00027 0.00000 0.00504 0.00502 1.80685 A26 1.60958 -0.00081 0.00000 -0.00475 -0.00474 1.60484 A27 1.76068 0.00044 0.00000 0.00285 0.00287 1.76355 A28 2.07076 0.00022 0.00000 0.00094 0.00095 2.07170 A29 2.08993 -0.00032 0.00000 -0.00278 -0.00279 2.08714 A30 1.99927 0.00015 0.00000 0.00010 0.00010 1.99937 D1 1.13864 -0.00088 0.00000 -0.01064 -0.01064 1.12800 D2 -1.61989 -0.00051 0.00000 -0.00479 -0.00478 -1.62467 D3 3.07533 -0.00029 0.00000 -0.00452 -0.00453 3.07080 D4 0.31680 0.00008 0.00000 0.00134 0.00133 0.31813 D5 -0.60360 -0.00028 0.00000 -0.01010 -0.01010 -0.61370 D6 2.92106 0.00010 0.00000 -0.00425 -0.00424 2.91682 D7 -0.00110 0.00006 0.00000 0.00052 0.00052 -0.00058 D8 -2.09777 0.00002 0.00000 0.00002 0.00002 -2.09775 D9 2.16917 -0.00001 0.00000 0.00063 0.00064 2.16981 D10 -2.17274 0.00008 0.00000 0.00036 0.00035 -2.17239 D11 2.01377 0.00004 0.00000 -0.00014 -0.00014 2.01363 D12 -0.00247 0.00001 0.00000 0.00047 0.00047 -0.00200 D13 2.09468 0.00003 0.00000 0.00095 0.00094 2.09562 D14 -0.00200 -0.00001 0.00000 0.00045 0.00045 -0.00155 D15 -2.01824 -0.00004 0.00000 0.00106 0.00106 -2.01718 D16 -1.13970 0.00088 0.00000 0.01089 0.01090 -1.12881 D17 -3.07542 0.00014 0.00000 0.00481 0.00483 -3.07060 D18 0.59852 0.00060 0.00000 0.01623 0.01622 0.61475 D19 1.61867 0.00053 0.00000 0.00524 0.00524 1.62391 D20 -0.31705 -0.00021 0.00000 -0.00084 -0.00083 -0.31788 D21 -2.92629 0.00024 0.00000 0.01057 0.01057 -2.91572 D22 0.00211 -0.00006 0.00000 -0.00082 -0.00082 0.00129 D23 2.09698 0.00002 0.00000 0.00123 0.00123 2.09821 D24 -2.16925 0.00004 0.00000 0.00068 0.00067 -2.16858 D25 2.17484 -0.00013 0.00000 -0.00237 -0.00237 2.17247 D26 -2.01347 -0.00005 0.00000 -0.00032 -0.00032 -2.01379 D27 0.00348 -0.00002 0.00000 -0.00088 -0.00088 0.00260 D28 -2.09175 -0.00008 0.00000 -0.00304 -0.00304 -2.09479 D29 0.00312 0.00000 0.00000 -0.00099 -0.00099 0.00213 D30 2.02008 0.00003 0.00000 -0.00155 -0.00155 2.01852 D31 1.13835 -0.00091 0.00000 -0.00997 -0.00997 1.12838 D32 -1.62142 -0.00052 0.00000 -0.00221 -0.00221 -1.62364 D33 -0.60349 -0.00048 0.00000 -0.01338 -0.01338 -0.61687 D34 2.91992 -0.00009 0.00000 -0.00562 -0.00562 2.91430 D35 3.07465 -0.00017 0.00000 -0.00442 -0.00443 3.07021 D36 0.31487 0.00022 0.00000 0.00334 0.00332 0.31820 D37 -1.13825 0.00090 0.00000 0.01002 0.01002 -1.12823 D38 0.60732 0.00018 0.00000 0.00770 0.00770 0.61502 D39 -3.07489 0.00032 0.00000 0.00424 0.00425 -3.07064 D40 1.62181 0.00047 0.00000 0.00197 0.00196 1.62377 D41 -2.91581 -0.00026 0.00000 -0.00035 -0.00036 -2.91617 D42 -0.31483 -0.00012 0.00000 -0.00381 -0.00381 -0.31863 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.021755 0.001800 NO RMS Displacement 0.005045 0.001200 NO Predicted change in Energy=-4.940723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859133 -2.247097 1.385991 2 6 0 -0.556691 -0.951577 1.761548 3 6 0 -0.644543 0.091932 0.858446 4 6 0 0.840717 -0.367337 -0.582113 5 6 0 1.383540 -1.552892 -0.122245 6 6 0 0.627462 -2.708112 -0.056677 7 1 0 -0.720681 -3.049473 2.086504 8 1 0 0.079227 -0.816369 2.619563 9 1 0 2.252834 -1.490239 0.509917 10 1 0 -0.112098 -2.884667 -0.816145 11 1 0 1.054945 -3.598416 0.365649 12 1 0 -1.648584 -2.406559 0.674546 13 1 0 -0.341626 1.078471 1.155960 14 1 0 -1.422414 0.067404 0.117436 15 1 0 0.115185 -0.405712 -1.373949 16 1 0 1.431450 0.529423 -0.560361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382348 0.000000 3 C 2.407366 1.382831 0.000000 4 C 3.208804 2.790490 2.119466 0.000000 5 C 2.790391 2.770334 2.789323 1.382634 0.000000 6 C 2.122214 2.791697 3.208690 2.408482 1.382203 7 H 1.074102 2.129238 3.373774 4.093084 3.397951 8 H 2.109314 1.076505 2.109594 3.321479 3.124294 9 H 3.320343 3.122526 3.319568 2.108912 1.076674 10 H 2.411215 3.252538 3.456572 2.701773 2.119447 11 H 2.555554 3.398773 4.092649 3.374021 2.128423 12 H 1.074623 2.119145 2.698958 3.454597 3.249216 13 H 3.373445 2.129340 1.074026 2.551313 3.396187 14 H 2.698783 2.119175 1.074607 2.408346 3.249028 15 H 3.457928 3.252803 2.410068 1.074651 2.119319 16 H 4.091958 3.396664 2.552285 1.074066 2.128445 6 7 8 9 10 6 C 0.000000 7 H 2.554847 0.000000 8 H 3.322877 2.431205 0.000000 9 H 2.108572 3.709263 3.103107 0.000000 10 H 1.074669 2.970338 4.014792 3.048898 0.000000 11 H 1.074124 2.532889 3.711056 2.429025 1.807780 12 H 2.409566 1.807753 3.049119 4.010961 2.193522 13 H 4.092412 4.248473 2.430982 3.707677 4.432645 14 H 3.454822 3.752943 3.049036 4.010952 3.362026 15 H 2.701607 4.434285 4.014732 3.048720 2.551082 16 H 3.373681 4.944296 3.708312 2.428827 3.755526 11 12 13 14 15 11 H 0.000000 12 H 2.970692 0.000000 13 H 4.944520 3.753044 0.000000 14 H 4.431382 2.545981 1.808007 0.000000 15 H 3.755358 3.363124 2.968487 2.193691 0.000000 16 H 4.247153 4.430756 2.528045 2.969413 1.808026 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 1.061179 1.203539 -0.179564 2 6 0 1.385661 -0.000222 0.417560 3 6 0 1.059447 -1.203826 -0.180055 4 6 0 -1.060019 -1.204145 -0.179142 5 6 0 -1.384673 0.000256 0.417257 6 6 0 -1.061034 1.204337 -0.179343 7 1 0 1.266496 2.124053 0.334434 8 1 0 1.552960 -0.000592 1.480986 9 1 0 -1.550146 0.000325 1.481140 10 1 0 -1.097698 1.275621 -1.251019 11 1 0 -1.266392 2.123853 0.336467 12 1 0 1.095823 1.273135 -1.251371 13 1 0 1.263521 -2.124419 0.334140 14 1 0 1.095141 -1.272846 -1.251850 15 1 0 -1.098549 -1.275461 -1.250732 16 1 0 -1.264522 -2.123299 0.337532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5440486 3.7973004 2.4009939 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3307333096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000041 -0.000218 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602720125 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000904617 0.000159284 0.001748481 2 6 -0.000572562 -0.000434716 -0.001259253 3 6 -0.000366095 0.000679893 0.001081825 4 6 0.001272516 0.000174732 -0.000604790 5 6 -0.000966745 -0.000253367 -0.000325150 6 6 0.001736341 -0.000647942 -0.000866743 7 1 0.000005875 0.000074352 0.000077300 8 1 -0.000395150 0.000025105 0.000008600 9 1 -0.000050441 -0.000098789 -0.000432150 10 1 -0.000048477 0.000112939 0.000273044 11 1 0.000018287 0.000021130 0.000011069 12 1 0.000215006 -0.000006755 -0.000000229 13 1 -0.000141534 0.000050398 0.000152474 14 1 0.000140094 0.000057328 0.000047131 15 1 -0.000014696 0.000087591 0.000214245 16 1 0.000072196 -0.000001182 -0.000125852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748481 RMS 0.000572389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556292 RMS 0.000344705 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22194 0.00603 0.01386 0.01735 0.02211 Eigenvalues --- 0.03457 0.04201 0.04827 0.05336 0.06028 Eigenvalues --- 0.06253 0.06503 0.06656 0.06710 0.07120 Eigenvalues --- 0.07902 0.08193 0.08280 0.08307 0.08678 Eigenvalues --- 0.09912 0.10075 0.14849 0.14888 0.15837 Eigenvalues --- 0.16432 0.19248 0.29637 0.36028 0.36030 Eigenvalues --- 0.36030 0.36052 0.36058 0.36058 0.36064 Eigenvalues --- 0.36131 0.36368 0.37988 0.39351 0.39943 Eigenvalues --- 0.42477 0.477741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.58734 -0.56534 0.18164 -0.18123 0.17720 R5 D36 D17 D20 D35 1 -0.16915 -0.13331 0.13118 0.12967 -0.12758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.17720 -0.00056 -0.22194 2 R2 -0.57951 -0.56534 -0.00002 0.00603 3 R3 0.00417 -0.00130 0.00020 0.01386 4 R4 0.00346 -0.00136 -0.00039 0.01735 5 R5 -0.06457 -0.16915 0.00012 0.02211 6 R6 0.00000 0.01806 -0.00016 0.03457 7 R7 0.57905 0.58734 -0.00001 0.04201 8 R8 -0.00418 -0.00297 -0.00016 0.04827 9 R9 -0.00347 0.00002 0.00000 0.05336 10 R10 -0.06460 -0.18123 0.00013 0.06028 11 R11 -0.00347 -0.00031 0.00001 0.06253 12 R12 -0.00417 -0.00312 -0.00006 0.06503 13 R13 0.06456 0.18164 -0.00003 0.06656 14 R14 0.00000 0.02252 0.00005 0.06710 15 R15 0.00346 -0.00199 -0.00006 0.07120 16 R16 0.00417 -0.00190 -0.00007 0.07902 17 A1 0.10820 0.10480 0.00000 0.08193 18 A2 -0.04647 -0.02951 -0.00003 0.08280 19 A3 -0.02139 -0.02899 0.00016 0.08307 20 A4 0.04584 -0.00429 0.00003 0.08678 21 A5 0.00939 0.02490 0.00001 0.09912 22 A6 -0.01888 -0.00839 0.00007 0.10075 23 A7 -0.00005 -0.04164 0.00005 0.14849 24 A8 -0.00989 0.02456 0.00002 0.14888 25 A9 0.00985 0.01449 -0.00003 0.15837 26 A10 -0.10793 -0.10009 -0.00029 0.16432 27 A11 0.04647 0.03975 -0.00004 0.19248 28 A12 0.02152 0.02774 0.00251 0.29637 29 A13 -0.04598 -0.03748 -0.00006 0.36028 30 A14 -0.00961 -0.00702 0.00000 0.36030 31 A15 0.01895 0.00947 0.00000 0.36030 32 A16 -0.10793 -0.08720 0.00003 0.36052 33 A17 -0.00964 -0.00558 0.00000 0.36058 34 A18 -0.04608 -0.04057 0.00001 0.36058 35 A19 0.02168 0.02383 -0.00001 0.36064 36 A20 0.04651 0.03793 -0.00031 0.36131 37 A21 0.01907 0.00928 0.00002 0.36368 38 A22 0.00000 -0.04187 -0.00123 0.37988 39 A23 0.00985 0.02131 -0.00036 0.39351 40 A24 -0.00987 0.02077 0.00039 0.39943 41 A25 0.10828 0.09622 0.00012 0.42477 42 A26 0.00921 0.03131 -0.00123 0.47774 43 A27 0.04600 0.00554 0.000001000.00000 44 A28 -0.02145 -0.02702 0.000001000.00000 45 A29 -0.04652 -0.03351 0.000001000.00000 46 A30 -0.01898 -0.01002 0.000001000.00000 47 D1 0.05488 0.06534 0.000001000.00000 48 D2 0.05304 0.06901 0.000001000.00000 49 D3 0.16600 0.11970 0.000001000.00000 50 D4 0.16415 0.12337 0.000001000.00000 51 D5 -0.01356 -0.01692 0.000001000.00000 52 D6 -0.01540 -0.01326 0.000001000.00000 53 D7 0.00003 0.00340 0.000001000.00000 54 D8 0.00028 0.00505 0.000001000.00000 55 D9 0.01162 0.00734 0.000001000.00000 56 D10 -0.01163 -0.00425 0.000001000.00000 57 D11 -0.01138 -0.00261 0.000001000.00000 58 D12 -0.00004 -0.00031 0.000001000.00000 59 D13 -0.00029 -0.00083 0.000001000.00000 60 D14 -0.00004 0.00081 0.000001000.00000 61 D15 0.01130 0.00310 0.000001000.00000 62 D16 0.05539 0.03306 0.000001000.00000 63 D17 0.16640 0.13118 0.000001000.00000 64 D18 -0.01306 -0.02551 0.000001000.00000 65 D19 0.05300 0.03155 0.000001000.00000 66 D20 0.16401 0.12967 0.000001000.00000 67 D21 -0.01545 -0.02701 0.000001000.00000 68 D22 0.00006 0.00330 0.000001000.00000 69 D23 0.00025 0.01070 0.000001000.00000 70 D24 0.01151 0.01358 0.000001000.00000 71 D25 -0.01145 -0.00886 0.000001000.00000 72 D26 -0.01126 -0.00145 0.000001000.00000 73 D27 0.00001 0.00143 0.000001000.00000 74 D28 -0.00016 -0.00560 0.000001000.00000 75 D29 0.00003 0.00180 0.000001000.00000 76 D30 0.01130 0.00468 0.000001000.00000 77 D31 -0.05550 -0.03399 0.000001000.00000 78 D32 -0.05333 -0.03973 0.000001000.00000 79 D33 0.01304 0.01660 0.000001000.00000 80 D34 0.01521 0.01086 0.000001000.00000 81 D35 -0.16639 -0.12758 0.000001000.00000 82 D36 -0.16422 -0.13331 0.000001000.00000 83 D37 -0.05476 -0.06563 0.000001000.00000 84 D38 0.01362 0.01994 0.000001000.00000 85 D39 -0.16589 -0.12412 0.000001000.00000 86 D40 -0.05271 -0.05978 0.000001000.00000 87 D41 0.01567 0.02579 0.000001000.00000 88 D42 -0.16384 -0.11827 0.000001000.00000 RFO step: Lambda0=1.417847866D-06 Lambda=-4.45628295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438366 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61226 -0.00022 0.00000 0.00093 0.00092 2.61318 R2 4.01040 0.00156 0.00000 -0.00011 -0.00012 4.01029 R3 2.02976 0.00000 0.00000 0.00006 0.00006 2.02982 R4 2.03074 -0.00016 0.00000 -0.00042 -0.00042 2.03032 R5 2.61317 0.00005 0.00000 0.00048 0.00048 2.61365 R6 2.03430 -0.00022 0.00000 0.00019 0.00019 2.03449 R7 4.00521 0.00125 0.00000 0.00465 0.00465 4.00986 R8 2.02962 0.00005 0.00000 0.00029 0.00029 2.02990 R9 2.03071 -0.00014 0.00000 -0.00025 -0.00025 2.03046 R10 2.61280 0.00020 0.00000 0.00104 0.00104 2.61384 R11 2.03080 -0.00015 0.00000 -0.00034 -0.00034 2.03045 R12 2.02969 0.00004 0.00000 0.00025 0.00025 2.02994 R13 2.61199 -0.00014 0.00000 0.00129 0.00129 2.61327 R14 2.03462 -0.00030 0.00000 0.00012 0.00012 2.03474 R15 2.03083 -0.00018 0.00000 -0.00054 -0.00054 2.03029 R16 2.02980 -0.00001 0.00000 0.00006 0.00006 2.02986 A1 1.80803 -0.00017 0.00000 0.00108 0.00107 1.80910 A2 2.08830 -0.00002 0.00000 -0.00122 -0.00122 2.08708 A3 2.07106 0.00004 0.00000 0.00045 0.00045 2.07151 A4 1.76275 0.00032 0.00000 0.00243 0.00244 1.76519 A5 1.60312 -0.00024 0.00000 -0.00109 -0.00109 1.60203 A6 1.99942 0.00003 0.00000 -0.00051 -0.00051 1.99891 A7 2.11284 0.00124 0.00000 0.00557 0.00556 2.11840 A8 2.05273 -0.00060 0.00000 -0.00202 -0.00202 2.05071 A9 2.05249 -0.00059 0.00000 -0.00229 -0.00229 2.05020 A10 1.80889 -0.00013 0.00000 0.00012 0.00011 1.80899 A11 2.08785 -0.00005 0.00000 -0.00193 -0.00193 2.08592 A12 2.07043 0.00004 0.00000 0.00172 0.00172 2.07215 A13 1.76162 0.00038 0.00000 0.00232 0.00232 1.76394 A14 1.60444 -0.00019 0.00000 0.00112 0.00112 1.60556 A15 1.99999 -0.00002 0.00000 -0.00157 -0.00157 1.99842 A16 1.80787 -0.00011 0.00000 0.00051 0.00051 1.80838 A17 1.60624 -0.00030 0.00000 -0.00059 -0.00059 1.60565 A18 1.76271 0.00034 0.00000 0.00128 0.00128 1.76399 A19 2.07089 0.00011 0.00000 0.00117 0.00117 2.07206 A20 2.08662 -0.00005 0.00000 -0.00045 -0.00045 2.08616 A21 1.99990 -0.00002 0.00000 -0.00138 -0.00138 1.99852 A22 2.11492 0.00113 0.00000 0.00386 0.00385 2.11877 A23 2.05146 -0.00055 0.00000 -0.00134 -0.00134 2.05012 A24 2.05153 -0.00054 0.00000 -0.00129 -0.00129 2.05024 A25 1.80685 -0.00013 0.00000 0.00136 0.00135 1.80820 A26 1.60484 -0.00033 0.00000 -0.00257 -0.00257 1.60227 A27 1.76355 0.00029 0.00000 0.00200 0.00200 1.76555 A28 2.07170 0.00009 0.00000 -0.00016 -0.00016 2.07154 A29 2.08714 -0.00003 0.00000 0.00001 0.00001 2.08715 A30 1.99937 0.00003 0.00000 -0.00037 -0.00036 1.99900 D1 1.12800 -0.00035 0.00000 -0.00422 -0.00422 1.12377 D2 -1.62467 -0.00035 0.00000 -0.00724 -0.00725 -1.63192 D3 3.07080 -0.00009 0.00000 -0.00101 -0.00102 3.06978 D4 0.31813 -0.00009 0.00000 -0.00404 -0.00404 0.31409 D5 -0.61370 0.00002 0.00000 -0.00372 -0.00372 -0.61742 D6 2.91682 0.00002 0.00000 -0.00675 -0.00675 2.91008 D7 -0.00058 0.00003 0.00000 0.00050 0.00050 -0.00008 D8 -2.09775 0.00006 0.00000 0.00119 0.00119 -2.09655 D9 2.16981 0.00007 0.00000 0.00190 0.00191 2.17172 D10 -2.17239 -0.00001 0.00000 0.00038 0.00037 -2.17202 D11 2.01363 0.00002 0.00000 0.00107 0.00107 2.01470 D12 -0.00200 0.00003 0.00000 0.00178 0.00178 -0.00022 D13 2.09562 -0.00002 0.00000 0.00084 0.00083 2.09645 D14 -0.00155 0.00001 0.00000 0.00153 0.00153 -0.00002 D15 -2.01718 0.00001 0.00000 0.00224 0.00224 -2.01494 D16 -1.12881 0.00035 0.00000 0.00523 0.00523 -1.12358 D17 -3.07060 -0.00001 0.00000 0.00319 0.00319 -3.06741 D18 0.61475 0.00005 0.00000 0.00721 0.00721 0.62196 D19 1.62391 0.00034 0.00000 0.00831 0.00831 1.63222 D20 -0.31788 -0.00001 0.00000 0.00627 0.00627 -0.31161 D21 -2.91572 0.00005 0.00000 0.01029 0.01029 -2.90543 D22 0.00129 -0.00004 0.00000 -0.00150 -0.00150 -0.00021 D23 2.09821 -0.00004 0.00000 -0.00036 -0.00036 2.09785 D24 -2.16858 -0.00008 0.00000 -0.00175 -0.00175 -2.17033 D25 2.17247 0.00001 0.00000 -0.00260 -0.00260 2.16988 D26 -2.01379 0.00002 0.00000 -0.00146 -0.00146 -2.01525 D27 0.00260 -0.00003 0.00000 -0.00284 -0.00285 -0.00024 D28 -2.09479 0.00000 0.00000 -0.00365 -0.00365 -2.09844 D29 0.00213 0.00000 0.00000 -0.00251 -0.00251 -0.00038 D30 2.01852 -0.00005 0.00000 -0.00390 -0.00390 2.01463 D31 1.12838 -0.00039 0.00000 -0.00364 -0.00364 1.12475 D32 -1.62364 -0.00036 0.00000 -0.00680 -0.00680 -1.63044 D33 -0.61687 -0.00001 0.00000 -0.00364 -0.00364 -0.62050 D34 2.91430 0.00003 0.00000 -0.00680 -0.00680 2.90750 D35 3.07021 -0.00006 0.00000 -0.00190 -0.00190 3.06831 D36 0.31820 -0.00003 0.00000 -0.00507 -0.00507 0.31313 D37 -1.12823 0.00041 0.00000 0.00371 0.00372 -1.12452 D38 0.61502 -0.00004 0.00000 0.00141 0.00141 0.61642 D39 -3.07064 0.00015 0.00000 0.00026 0.00026 -3.07037 D40 1.62377 0.00038 0.00000 0.00687 0.00687 1.63064 D41 -2.91617 -0.00007 0.00000 0.00456 0.00456 -2.91160 D42 -0.31863 0.00012 0.00000 0.00342 0.00342 -0.31521 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.018373 0.001800 NO RMS Displacement 0.004382 0.001200 NO Predicted change in Energy=-2.159972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858916 -2.249403 1.386385 2 6 0 -0.560628 -0.951747 1.759685 3 6 0 -0.644984 0.094198 0.858685 4 6 0 0.841815 -0.366211 -0.583544 5 6 0 1.383187 -1.553705 -0.125313 6 6 0 0.628186 -2.710208 -0.055737 7 1 0 -0.720160 -3.048832 2.090250 8 1 0 0.069505 -0.814907 2.621828 9 1 0 2.256320 -1.492076 0.501748 10 1 0 -0.112999 -2.888638 -0.812774 11 1 0 1.058148 -3.599659 0.365949 12 1 0 -1.647322 -2.413186 0.675101 13 1 0 -0.340887 1.079034 1.161147 14 1 0 -1.422787 0.075949 0.117614 15 1 0 0.116361 -0.401081 -1.375368 16 1 0 1.434752 0.529249 -0.561585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382837 0.000000 3 C 2.411784 1.383083 0.000000 4 C 3.212401 2.792923 2.121926 0.000000 5 C 2.792177 2.773804 2.792367 1.383185 0.000000 6 C 2.122153 2.793067 3.212760 2.412166 1.382884 7 H 1.074135 2.128964 3.376543 4.096999 3.401205 8 H 2.108569 1.076607 2.108469 3.327491 3.133427 9 H 3.325782 3.132021 3.325843 2.108615 1.076738 10 H 2.408592 3.251071 3.460361 2.706816 2.119722 11 H 2.557267 3.402113 4.097320 3.376910 2.129065 12 H 1.074399 2.119677 2.706540 3.459783 3.250132 13 H 3.376030 2.128522 1.074179 2.555673 3.399813 14 H 2.708319 2.120348 1.074475 2.411545 3.253963 15 H 3.463342 3.254244 2.411626 1.074470 2.120384 16 H 4.095902 3.400468 2.555726 1.074200 2.128777 6 7 8 9 10 6 C 0.000000 7 H 2.556945 0.000000 8 H 3.327709 2.428284 0.000000 9 H 2.108425 3.715678 3.120170 0.000000 10 H 1.074382 2.970161 4.016236 3.048282 0.000000 11 H 1.074155 2.537520 3.717694 2.428161 1.807352 12 H 2.408378 1.807297 3.048235 4.014588 2.189515 13 H 4.096129 4.248101 2.426731 3.713610 4.437423 14 H 3.463988 3.761547 3.048220 4.017722 3.371935 15 H 2.708405 4.440817 4.018833 3.048485 2.560675 16 H 3.376465 4.947579 3.715478 2.427222 3.760397 11 12 13 14 15 11 H 0.000000 12 H 2.970330 0.000000 13 H 4.947707 3.760135 0.000000 14 H 4.441486 2.560664 1.807110 0.000000 15 H 3.761654 3.370989 2.972159 2.196709 0.000000 16 H 4.248533 4.436947 2.534357 2.971922 1.807184 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 1.059714 1.206853 -0.178716 2 6 0 1.387170 0.001410 0.414513 3 6 0 1.062003 -1.204930 -0.178723 4 6 0 -1.059922 -1.206996 -0.178712 5 6 0 -1.386632 -0.001145 0.414908 6 6 0 -1.062438 1.205168 -0.178452 7 1 0 1.266542 2.125575 0.337945 8 1 0 1.561324 0.001344 1.476941 9 1 0 -1.558844 -0.001446 1.477785 10 1 0 -1.096437 1.278630 -1.249780 11 1 0 -1.270976 2.123400 0.338433 12 1 0 1.093077 1.280345 -1.250079 13 1 0 1.269088 -2.122524 0.339926 14 1 0 1.099415 -1.280311 -1.249897 15 1 0 -1.097293 -1.282045 -1.249905 16 1 0 -1.265267 -2.125128 0.339720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356455 3.7927220 2.3946588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1747327246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000079 -0.000548 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602746124 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000939915 0.000783062 0.001414929 2 6 -0.000197769 -0.000284231 -0.000797830 3 6 -0.000695215 0.000197079 0.001343659 4 6 0.001314074 -0.000572464 -0.000517232 5 6 -0.000785819 -0.000049557 -0.000160272 6 6 0.001551387 0.000167271 -0.000987857 7 1 0.000052281 0.000088817 0.000052105 8 1 -0.000135022 -0.000057780 -0.000145326 9 1 -0.000185632 -0.000041897 -0.000238905 10 1 -0.000145562 0.000069243 0.000073793 11 1 0.000059285 0.000110436 0.000049616 12 1 0.000118210 -0.000000772 -0.000168548 13 1 -0.000062112 -0.000043074 0.000094092 14 1 0.000268471 -0.000217195 -0.000266889 15 1 -0.000280569 -0.000037292 0.000263462 16 1 0.000063906 -0.000111647 -0.000008799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551387 RMS 0.000531772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296783 RMS 0.000260209 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22073 0.00595 0.01280 0.01656 0.02203 Eigenvalues --- 0.04025 0.04264 0.04899 0.05337 0.05961 Eigenvalues --- 0.06255 0.06506 0.06683 0.06858 0.07166 Eigenvalues --- 0.07884 0.08173 0.08243 0.08286 0.08688 Eigenvalues --- 0.09931 0.10130 0.14870 0.14914 0.15882 Eigenvalues --- 0.16229 0.19282 0.26658 0.36029 0.36030 Eigenvalues --- 0.36030 0.36052 0.36058 0.36058 0.36065 Eigenvalues --- 0.36146 0.36368 0.37597 0.39285 0.39916 Eigenvalues --- 0.42491 0.468811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.58649 -0.56302 -0.18148 0.18110 0.17668 R5 D4 D36 D39 D3 1 -0.16955 0.12943 -0.12762 -0.12624 0.12417 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17668 -0.00036 -0.22073 2 R2 -0.57947 -0.56302 -0.00008 0.00595 3 R3 0.00417 -0.00147 0.00033 0.01280 4 R4 0.00347 -0.00148 0.00021 0.01656 5 R5 -0.06452 -0.16955 -0.00009 0.02203 6 R6 0.00000 0.01770 0.00000 0.04025 7 R7 0.57959 0.58649 0.00003 0.04264 8 R8 -0.00417 -0.00341 0.00010 0.04899 9 R9 -0.00346 -0.00047 0.00000 0.05337 10 R10 -0.06450 -0.18148 0.00015 0.05961 11 R11 -0.00346 -0.00065 0.00001 0.06255 12 R12 -0.00417 -0.00346 0.00001 0.06506 13 R13 0.06451 0.18110 0.00002 0.06683 14 R14 0.00000 0.02230 -0.00006 0.06858 15 R15 0.00347 -0.00196 0.00014 0.07166 16 R16 0.00418 -0.00199 -0.00005 0.07884 17 A1 0.10805 0.10168 -0.00018 0.08173 18 A2 -0.04680 -0.02692 0.00020 0.08243 19 A3 -0.02145 -0.03071 -0.00006 0.08286 20 A4 0.04618 -0.00754 0.00000 0.08688 21 A5 0.00928 0.02893 0.00004 0.09931 22 A6 -0.01896 -0.00834 0.00010 0.10130 23 A7 0.00004 -0.04750 0.00010 0.14870 24 A8 -0.00980 0.02682 0.00004 0.14914 25 A9 0.00974 0.01732 -0.00036 0.15882 26 A10 -0.10818 -0.10246 -0.00083 0.16229 27 A11 0.04673 0.04483 0.00002 0.19282 28 A12 0.02172 0.02389 0.00109 0.26658 29 A13 -0.04634 -0.04084 0.00003 0.36029 30 A14 -0.00903 -0.00749 0.00001 0.36030 31 A15 0.01910 0.01188 0.00000 0.36030 32 A16 -0.10812 -0.09027 -0.00001 0.36052 33 A17 -0.00915 -0.00304 0.00000 0.36058 34 A18 -0.04629 -0.04200 0.00001 0.36058 35 A19 0.02172 0.02124 -0.00006 0.36065 36 A20 0.04666 0.04015 0.00003 0.36146 37 A21 0.01909 0.01094 0.00003 0.36368 38 A22 0.00001 -0.04462 -0.00040 0.37597 39 A23 0.00980 0.02280 -0.00043 0.39285 40 A24 -0.00976 0.02168 0.00008 0.39916 41 A25 0.10805 0.09241 0.00002 0.42491 42 A26 0.00921 0.03823 -0.00177 0.46881 43 A27 0.04621 0.00297 0.000001000.00000 44 A28 -0.02141 -0.02737 0.000001000.00000 45 A29 -0.04675 -0.03303 0.000001000.00000 46 A30 -0.01896 -0.01036 0.000001000.00000 47 D1 0.05486 0.07486 0.000001000.00000 48 D2 0.05285 0.08013 0.000001000.00000 49 D3 0.16606 0.12417 0.000001000.00000 50 D4 0.16405 0.12943 0.000001000.00000 51 D5 -0.01340 -0.00981 0.000001000.00000 52 D6 -0.01540 -0.00455 0.000001000.00000 53 D7 -0.00005 0.00217 0.000001000.00000 54 D8 0.00046 0.00302 0.000001000.00000 55 D9 0.01184 0.00436 0.000001000.00000 56 D10 -0.01192 -0.00603 0.000001000.00000 57 D11 -0.01142 -0.00518 0.000001000.00000 58 D12 -0.00004 -0.00384 0.000001000.00000 59 D13 -0.00053 -0.00324 0.000001000.00000 60 D14 -0.00003 -0.00239 0.000001000.00000 61 D15 0.01135 -0.00105 0.000001000.00000 62 D16 0.05458 0.02145 0.000001000.00000 63 D17 0.16583 0.12275 0.000001000.00000 64 D18 -0.01356 -0.04069 0.000001000.00000 65 D19 0.05245 0.01820 0.000001000.00000 66 D20 0.16371 0.11950 0.000001000.00000 67 D21 -0.01568 -0.04393 0.000001000.00000 68 D22 0.00003 0.00622 0.000001000.00000 69 D23 0.00037 0.01112 0.000001000.00000 70 D24 0.01175 0.01612 0.000001000.00000 71 D25 -0.01171 -0.00297 0.000001000.00000 72 D26 -0.01138 0.00194 0.000001000.00000 73 D27 0.00000 0.00694 0.000001000.00000 74 D28 -0.00030 0.00212 0.000001000.00000 75 D29 0.00004 0.00703 0.000001000.00000 76 D30 0.01142 0.01203 0.000001000.00000 77 D31 -0.05471 -0.02620 0.000001000.00000 78 D32 -0.05280 -0.03116 0.000001000.00000 79 D33 0.01352 0.02423 0.000001000.00000 80 D34 0.01543 0.01927 0.000001000.00000 81 D35 -0.16591 -0.12266 0.000001000.00000 82 D36 -0.16401 -0.12762 0.000001000.00000 83 D37 -0.05477 -0.07332 0.000001000.00000 84 D38 0.01342 0.01802 0.000001000.00000 85 D39 -0.16603 -0.12624 0.000001000.00000 86 D40 -0.05254 -0.06813 0.000001000.00000 87 D41 0.01564 0.02321 0.000001000.00000 88 D42 -0.16380 -0.12105 0.000001000.00000 RFO step: Lambda0=5.987001002D-07 Lambda=-3.16499828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396205 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 -0.00073 0.00000 -0.00129 -0.00129 2.61189 R2 4.01029 0.00130 0.00000 0.00674 0.00674 4.01703 R3 2.02982 -0.00003 0.00000 -0.00010 -0.00010 2.02972 R4 2.03032 0.00002 0.00000 0.00014 0.00014 2.03046 R5 2.61365 -0.00057 0.00000 -0.00164 -0.00164 2.61201 R6 2.03449 -0.00020 0.00000 0.00010 0.00010 2.03459 R7 4.00986 0.00096 0.00000 0.00967 0.00967 4.01953 R8 2.02990 -0.00003 0.00000 -0.00008 -0.00008 2.02982 R9 2.03046 -0.00001 0.00000 0.00006 0.00006 2.03052 R10 2.61384 -0.00072 0.00000 -0.00242 -0.00242 2.61142 R11 2.03045 0.00000 0.00000 0.00005 0.00005 2.03050 R12 2.02994 -0.00006 0.00000 -0.00020 -0.00020 2.02975 R13 2.61327 -0.00080 0.00000 -0.00162 -0.00162 2.61165 R14 2.03474 -0.00029 0.00000 -0.00010 -0.00010 2.03464 R15 2.03029 0.00004 0.00000 0.00016 0.00016 2.03044 R16 2.02986 -0.00005 0.00000 -0.00020 -0.00020 2.02966 A1 1.80910 -0.00006 0.00000 0.00055 0.00055 1.80965 A2 2.08708 -0.00006 0.00000 -0.00208 -0.00208 2.08499 A3 2.07151 0.00006 0.00000 0.00168 0.00168 2.07320 A4 1.76519 0.00017 0.00000 0.00084 0.00084 1.76603 A5 1.60203 -0.00022 0.00000 -0.00124 -0.00124 1.60079 A6 1.99891 0.00006 0.00000 0.00041 0.00041 1.99932 A7 2.11840 0.00031 0.00000 0.00179 0.00179 2.12019 A8 2.05071 -0.00016 0.00000 -0.00007 -0.00008 2.05063 A9 2.05020 -0.00014 0.00000 -0.00001 -0.00002 2.05018 A10 1.80899 0.00001 0.00000 0.00029 0.00029 1.80928 A11 2.08592 -0.00004 0.00000 -0.00201 -0.00201 2.08391 A12 2.07215 0.00004 0.00000 0.00292 0.00292 2.07507 A13 1.76394 0.00016 0.00000 0.00006 0.00006 1.76400 A14 1.60556 -0.00034 0.00000 -0.00304 -0.00304 1.60252 A15 1.99842 0.00008 0.00000 0.00058 0.00058 1.99900 A16 1.80838 0.00007 0.00000 0.00057 0.00057 1.80895 A17 1.60565 -0.00034 0.00000 -0.00329 -0.00329 1.60236 A18 1.76399 0.00014 0.00000 -0.00054 -0.00054 1.76346 A19 2.07206 0.00005 0.00000 0.00075 0.00075 2.07281 A20 2.08616 -0.00007 0.00000 0.00009 0.00009 2.08625 A21 1.99852 0.00009 0.00000 0.00082 0.00081 1.99934 A22 2.11877 0.00028 0.00000 -0.00081 -0.00082 2.11796 A23 2.05012 -0.00015 0.00000 0.00119 0.00119 2.05131 A24 2.05024 -0.00012 0.00000 0.00153 0.00153 2.05177 A25 1.80820 0.00003 0.00000 0.00136 0.00136 1.80956 A26 1.60227 -0.00023 0.00000 -0.00206 -0.00206 1.60021 A27 1.76555 0.00011 0.00000 0.00084 0.00084 1.76639 A28 2.07154 0.00005 0.00000 -0.00001 -0.00001 2.07153 A29 2.08715 -0.00008 0.00000 -0.00058 -0.00058 2.08656 A30 1.99900 0.00007 0.00000 0.00048 0.00048 1.99948 D1 1.12377 -0.00021 0.00000 -0.00202 -0.00203 1.12175 D2 -1.63192 -0.00020 0.00000 -0.00695 -0.00695 -1.63887 D3 3.06978 -0.00007 0.00000 -0.00160 -0.00160 3.06818 D4 0.31409 -0.00006 0.00000 -0.00652 -0.00652 0.30757 D5 -0.61742 0.00007 0.00000 -0.00145 -0.00145 -0.61887 D6 2.91008 0.00008 0.00000 -0.00637 -0.00637 2.90370 D7 -0.00008 0.00001 0.00000 -0.00029 -0.00030 -0.00038 D8 -2.09655 0.00001 0.00000 0.00009 0.00009 -2.09647 D9 2.17172 -0.00002 0.00000 -0.00003 -0.00003 2.17169 D10 -2.17202 0.00002 0.00000 0.00142 0.00142 -2.17060 D11 2.01470 0.00003 0.00000 0.00181 0.00181 2.01650 D12 -0.00022 0.00000 0.00000 0.00169 0.00169 0.00147 D13 2.09645 -0.00001 0.00000 0.00119 0.00119 2.09763 D14 -0.00002 0.00000 0.00000 0.00157 0.00157 0.00155 D15 -2.01494 -0.00003 0.00000 0.00145 0.00145 -2.01348 D16 -1.12358 0.00017 0.00000 0.00424 0.00423 -1.11935 D17 -3.06741 -0.00002 0.00000 0.00493 0.00493 -3.06248 D18 0.62196 -0.00021 0.00000 0.00179 0.00179 0.62375 D19 1.63222 0.00016 0.00000 0.00915 0.00914 1.64136 D20 -0.31161 -0.00003 0.00000 0.00984 0.00984 -0.30177 D21 -2.90543 -0.00023 0.00000 0.00670 0.00670 -2.89873 D22 -0.00021 -0.00002 0.00000 -0.00390 -0.00391 -0.00411 D23 2.09785 -0.00006 0.00000 -0.00401 -0.00401 2.09384 D24 -2.17033 -0.00003 0.00000 -0.00401 -0.00401 -2.17434 D25 2.16988 0.00002 0.00000 -0.00599 -0.00599 2.16389 D26 -2.01525 -0.00003 0.00000 -0.00609 -0.00609 -2.02134 D27 -0.00024 0.00000 0.00000 -0.00609 -0.00609 -0.00633 D28 -2.09844 0.00004 0.00000 -0.00609 -0.00609 -2.10453 D29 -0.00038 0.00000 0.00000 -0.00620 -0.00620 -0.00657 D30 2.01463 0.00003 0.00000 -0.00619 -0.00619 2.00843 D31 1.12475 -0.00019 0.00000 0.00052 0.00052 1.12527 D32 -1.63044 -0.00018 0.00000 -0.00535 -0.00535 -1.63579 D33 -0.62050 0.00017 0.00000 0.00384 0.00384 -0.61666 D34 2.90750 0.00017 0.00000 -0.00203 -0.00203 2.90547 D35 3.06831 0.00001 0.00000 0.00030 0.00030 3.06861 D36 0.31313 0.00001 0.00000 -0.00557 -0.00558 0.30755 D37 -1.12452 0.00020 0.00000 0.00116 0.00116 -1.12336 D38 0.61642 -0.00003 0.00000 -0.00048 -0.00048 0.61594 D39 -3.07037 0.00008 0.00000 -0.00056 -0.00056 -3.07094 D40 1.63064 0.00019 0.00000 0.00696 0.00696 1.63760 D41 -2.91160 -0.00004 0.00000 0.00532 0.00532 -2.90628 D42 -0.31521 0.00006 0.00000 0.00524 0.00524 -0.30998 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.019078 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-1.554518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860586 -2.248937 1.386821 2 6 0 -0.564361 -0.951597 1.760330 3 6 0 -0.646027 0.094892 0.861045 4 6 0 0.842946 -0.368366 -0.585558 5 6 0 1.385074 -1.553982 -0.127220 6 6 0 0.630535 -2.709689 -0.056422 7 1 0 -0.721237 -3.046699 2.092381 8 1 0 0.059409 -0.814035 2.627038 9 1 0 2.261972 -1.492739 0.494513 10 1 0 -0.111556 -2.888351 -0.812634 11 1 0 1.061420 -3.598639 0.365109 12 1 0 -1.647503 -2.415365 0.674390 13 1 0 -0.338295 1.077684 1.166316 14 1 0 -1.421503 0.081058 0.117400 15 1 0 0.114080 -0.403897 -1.374245 16 1 0 1.435226 0.527442 -0.565194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382154 0.000000 3 C 2.411641 1.382216 0.000000 4 C 3.213852 2.797116 2.127042 0.000000 5 C 2.796117 2.779570 2.796574 1.381905 0.000000 6 C 2.125720 2.796292 3.215125 2.409750 1.382027 7 H 1.074084 2.127045 3.375121 4.097742 3.404611 8 H 2.107955 1.076659 2.107729 3.336663 3.144971 9 H 3.334430 3.143769 3.333373 2.108175 1.076686 10 H 2.409875 3.252105 3.462166 2.704249 2.119017 11 H 2.561190 3.405383 4.099207 3.374338 2.127854 12 H 1.074474 2.120160 2.709093 3.461215 3.252858 13 H 3.374584 2.126485 1.074136 2.560362 3.401309 14 H 2.711998 2.121388 1.074506 2.413268 3.257310 15 H 3.460872 3.253585 2.413104 1.074493 2.119715 16 H 4.097487 3.404991 2.559857 1.074096 2.127596 6 7 8 9 10 6 C 0.000000 7 H 2.560902 0.000000 8 H 3.334763 2.424882 0.000000 9 H 2.108574 3.723911 3.139997 0.000000 10 H 1.074465 2.972524 4.020367 3.047951 0.000000 11 H 1.074050 2.542828 3.724830 2.427527 1.807612 12 H 2.410430 1.807554 3.048055 4.020895 2.189541 13 H 4.096085 4.244381 2.422907 3.717496 4.438140 14 H 3.468334 3.764809 3.048372 4.023312 3.376139 15 H 2.705560 4.438429 4.022619 3.048159 2.557113 16 H 3.374225 4.948487 3.725960 2.426442 3.757845 11 12 13 14 15 11 H 0.000000 12 H 2.972214 0.000000 13 H 4.946628 3.762633 0.000000 14 H 4.445946 2.567769 1.807437 0.000000 15 H 3.758880 3.368395 2.975597 2.195041 0.000000 16 H 4.246144 4.438457 2.538950 2.970874 1.807590 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 1.060638 1.207209 -0.179181 2 6 0 1.390188 0.002507 0.412799 3 6 0 1.065241 -1.204427 -0.177319 4 6 0 -1.061799 -1.206110 -0.179534 5 6 0 -1.389376 -0.002303 0.414775 6 6 0 -1.065078 1.203636 -0.177290 7 1 0 1.267929 2.124762 0.339262 8 1 0 1.571840 0.003440 1.474024 9 1 0 -1.568148 -0.003814 1.476514 10 1 0 -1.097753 1.277542 -1.248712 11 1 0 -1.274896 2.121157 0.340122 12 1 0 1.091780 1.282878 -1.250535 13 1 0 1.271664 -2.119613 0.345743 14 1 0 1.100503 -1.284875 -1.248229 15 1 0 -1.094530 -1.279568 -1.251014 16 1 0 -1.267267 -2.124979 0.337327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5407695 3.7795924 2.3900553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0919250860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000008 -0.000294 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602762969 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000846832 -0.000145216 0.001077486 2 6 0.000184605 0.000031549 -0.000596182 3 6 -0.000622455 0.000767169 0.001121525 4 6 0.001087238 0.000329780 -0.000769035 5 6 -0.000405745 0.000186075 0.000167443 6 6 0.000786727 -0.000748622 -0.000635488 7 1 -0.000055558 -0.000097868 -0.000029079 8 1 0.000104811 -0.000117782 -0.000348750 9 1 -0.000316214 -0.000009903 -0.000046521 10 1 -0.000104962 0.000053304 0.000174494 11 1 -0.000026867 -0.000040781 0.000057675 12 1 0.000239067 0.000061547 -0.000168123 13 1 -0.000194843 0.000104091 -0.000039451 14 1 0.000372538 -0.000363416 -0.000212161 15 1 -0.000216816 -0.000022178 0.000317303 16 1 0.000015306 0.000012252 -0.000071135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121525 RMS 0.000436310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671398 RMS 0.000192160 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21942 0.00501 0.01125 0.01704 0.02186 Eigenvalues --- 0.03704 0.04180 0.05104 0.05336 0.06063 Eigenvalues --- 0.06262 0.06555 0.06669 0.06766 0.07100 Eigenvalues --- 0.07789 0.07939 0.08233 0.08291 0.08701 Eigenvalues --- 0.09939 0.10183 0.14853 0.14938 0.15387 Eigenvalues --- 0.15949 0.19285 0.24332 0.36029 0.36030 Eigenvalues --- 0.36030 0.36052 0.36058 0.36058 0.36064 Eigenvalues --- 0.36162 0.36368 0.37325 0.39287 0.39925 Eigenvalues --- 0.42502 0.457961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.58279 -0.56843 -0.18152 0.18144 0.17697 R5 D4 D36 D3 D39 1 -0.16979 0.13172 -0.12657 0.12586 -0.12576 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17697 -0.00006 -0.21942 2 R2 -0.57926 -0.56843 -0.00018 0.00501 3 R3 0.00418 -0.00129 -0.00026 0.01125 4 R4 0.00347 -0.00138 0.00007 0.01704 5 R5 -0.06455 -0.16979 -0.00006 0.02186 6 R6 0.00000 0.01724 -0.00033 0.03704 7 R7 0.57985 0.58279 0.00006 0.04180 8 R8 -0.00417 -0.00330 -0.00014 0.05104 9 R9 -0.00346 -0.00050 -0.00004 0.05336 10 R10 -0.06440 -0.18152 -0.00004 0.06063 11 R11 -0.00346 -0.00064 0.00002 0.06262 12 R12 -0.00416 -0.00335 0.00019 0.06555 13 R13 0.06450 0.18144 0.00002 0.06669 14 R14 0.00000 0.02173 -0.00013 0.06766 15 R15 0.00347 -0.00184 -0.00034 0.07100 16 R16 0.00418 -0.00180 -0.00023 0.07789 17 A1 0.10802 0.10340 -0.00016 0.07939 18 A2 -0.04692 -0.02720 -0.00013 0.08233 19 A3 -0.02137 -0.03279 -0.00001 0.08291 20 A4 0.04641 -0.00499 0.00005 0.08701 21 A5 0.00919 0.03313 -0.00006 0.09939 22 A6 -0.01892 -0.01046 0.00000 0.10183 23 A7 0.00019 -0.04790 0.00008 0.14853 24 A8 -0.00984 0.02701 0.00003 0.14938 25 A9 0.00969 0.01738 0.00018 0.15387 26 A10 -0.10847 -0.10119 0.00009 0.15949 27 A11 0.04664 0.04496 -0.00001 0.19285 28 A12 0.02149 0.02014 0.00141 0.24332 29 A13 -0.04648 -0.03763 0.00000 0.36029 30 A14 -0.00857 -0.00246 -0.00001 0.36030 31 A15 0.01890 0.01003 0.00001 0.36030 32 A16 -0.10831 -0.08908 0.00002 0.36052 33 A17 -0.00894 0.00223 0.00000 0.36058 34 A18 -0.04623 -0.03849 -0.00002 0.36058 35 A19 0.02144 0.01882 0.00005 0.36064 36 A20 0.04656 0.03884 -0.00013 0.36162 37 A21 0.01889 0.00904 0.00000 0.36368 38 A22 -0.00008 -0.04381 -0.00062 0.37325 39 A23 0.00992 0.02233 0.00020 0.39287 40 A24 -0.00973 0.02119 0.00039 0.39925 41 A25 0.10792 0.09386 0.00023 0.42502 42 A26 0.00940 0.04306 0.00021 0.45796 43 A27 0.04622 0.00505 0.000001000.00000 44 A28 -0.02143 -0.02837 0.000001000.00000 45 A29 -0.04681 -0.03427 0.000001000.00000 46 A30 -0.01893 -0.01249 0.000001000.00000 47 D1 0.05509 0.07254 0.000001000.00000 48 D2 0.05296 0.07839 0.000001000.00000 49 D3 0.16617 0.12586 0.000001000.00000 50 D4 0.16403 0.13172 0.000001000.00000 51 D5 -0.01328 -0.01768 0.000001000.00000 52 D6 -0.01542 -0.01183 0.000001000.00000 53 D7 -0.00021 0.00150 0.000001000.00000 54 D8 0.00046 0.00183 0.000001000.00000 55 D9 0.01185 0.00397 0.000001000.00000 56 D10 -0.01210 -0.00823 0.000001000.00000 57 D11 -0.01142 -0.00790 0.000001000.00000 58 D12 -0.00003 -0.00576 0.000001000.00000 59 D13 -0.00071 -0.00459 0.000001000.00000 60 D14 -0.00004 -0.00425 0.000001000.00000 61 D15 0.01135 -0.00211 0.000001000.00000 62 D16 0.05420 0.02316 0.000001000.00000 63 D17 0.16551 0.11919 0.000001000.00000 64 D18 -0.01401 -0.03384 0.000001000.00000 65 D19 0.05226 0.01932 0.000001000.00000 66 D20 0.16358 0.11535 0.000001000.00000 67 D21 -0.01595 -0.03768 0.000001000.00000 68 D22 0.00004 0.00779 0.000001000.00000 69 D23 0.00049 0.01227 0.000001000.00000 70 D24 0.01191 0.01715 0.000001000.00000 71 D25 -0.01188 0.00072 0.000001000.00000 72 D26 -0.01143 0.00520 0.000001000.00000 73 D27 -0.00001 0.01008 0.000001000.00000 74 D28 -0.00041 0.00562 0.000001000.00000 75 D29 0.00004 0.01010 0.000001000.00000 76 D30 0.01146 0.01498 0.000001000.00000 77 D31 -0.05435 -0.03039 0.000001000.00000 78 D32 -0.05264 -0.03469 0.000001000.00000 79 D33 0.01386 0.01389 0.000001000.00000 80 D34 0.01557 0.00959 0.000001000.00000 81 D35 -0.16568 -0.12227 0.000001000.00000 82 D36 -0.16397 -0.12657 0.000001000.00000 83 D37 -0.05512 -0.06985 0.000001000.00000 84 D38 0.01315 0.02772 0.000001000.00000 85 D39 -0.16625 -0.12576 0.000001000.00000 86 D40 -0.05274 -0.06532 0.000001000.00000 87 D41 0.01553 0.03226 0.000001000.00000 88 D42 -0.16386 -0.12123 0.000001000.00000 RFO step: Lambda0=1.469771674D-08 Lambda=-3.05790604D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00454328 RMS(Int)= 0.00001561 Iteration 2 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61189 0.00022 0.00000 0.00057 0.00058 2.61247 R2 4.01703 0.00057 0.00000 0.00750 0.00750 4.02453 R3 2.02972 0.00005 0.00000 0.00013 0.00013 2.02986 R4 2.03046 -0.00007 0.00000 -0.00028 -0.00028 2.03018 R5 2.61201 0.00002 0.00000 -0.00030 -0.00030 2.61171 R6 2.03459 -0.00024 0.00000 -0.00052 -0.00052 2.03408 R7 4.01953 0.00061 0.00000 0.01084 0.01084 4.03037 R8 2.02982 0.00003 0.00000 0.00006 0.00006 2.02988 R9 2.03052 -0.00012 0.00000 -0.00051 -0.00051 2.03001 R10 2.61142 0.00021 0.00000 0.00010 0.00010 2.61152 R11 2.03050 -0.00009 0.00000 -0.00036 -0.00036 2.03013 R12 2.02975 0.00002 0.00000 -0.00003 -0.00003 2.02971 R13 2.61165 0.00036 0.00000 0.00124 0.00124 2.61290 R14 2.03464 -0.00028 0.00000 -0.00069 -0.00069 2.03395 R15 2.03044 -0.00006 0.00000 -0.00022 -0.00022 2.03023 R16 2.02966 0.00005 0.00000 0.00009 0.00009 2.02975 A1 1.80965 -0.00016 0.00000 -0.00231 -0.00231 1.80734 A2 2.08499 0.00010 0.00000 0.00051 0.00050 2.08550 A3 2.07320 0.00000 0.00000 0.00190 0.00190 2.07509 A4 1.76603 0.00005 0.00000 -0.00172 -0.00172 1.76431 A5 1.60079 -0.00010 0.00000 -0.00212 -0.00212 1.59867 A6 1.99932 0.00000 0.00000 0.00086 0.00085 2.00017 A7 2.12019 0.00067 0.00000 0.00609 0.00609 2.12628 A8 2.05063 -0.00032 0.00000 -0.00206 -0.00207 2.04857 A9 2.05018 -0.00031 0.00000 -0.00170 -0.00172 2.04847 A10 1.80928 -0.00014 0.00000 -0.00221 -0.00221 1.80707 A11 2.08391 0.00012 0.00000 0.00044 0.00044 2.08435 A12 2.07507 -0.00004 0.00000 0.00241 0.00240 2.07746 A13 1.76400 0.00011 0.00000 0.00012 0.00012 1.76413 A14 1.60252 -0.00022 0.00000 -0.00536 -0.00535 1.59717 A15 1.99900 0.00004 0.00000 0.00103 0.00102 2.00002 A16 1.80895 -0.00020 0.00000 -0.00284 -0.00285 1.80610 A17 1.60236 -0.00016 0.00000 -0.00458 -0.00458 1.59778 A18 1.76346 0.00012 0.00000 -0.00113 -0.00112 1.76233 A19 2.07281 -0.00001 0.00000 -0.00051 -0.00053 2.07228 A20 2.08625 0.00011 0.00000 0.00365 0.00364 2.08990 A21 1.99934 0.00002 0.00000 0.00118 0.00117 2.00050 A22 2.11796 0.00064 0.00000 0.00264 0.00262 2.12058 A23 2.05131 -0.00030 0.00000 -0.00010 -0.00010 2.05120 A24 2.05177 -0.00031 0.00000 -0.00011 -0.00011 2.05166 A25 1.80956 -0.00019 0.00000 -0.00159 -0.00159 1.80797 A26 1.60021 -0.00008 0.00000 -0.00339 -0.00339 1.59682 A27 1.76639 0.00006 0.00000 -0.00129 -0.00129 1.76510 A28 2.07153 0.00004 0.00000 0.00031 0.00030 2.07183 A29 2.08656 0.00008 0.00000 0.00208 0.00207 2.08863 A30 1.99948 -0.00001 0.00000 0.00080 0.00080 2.00028 D1 1.12175 0.00000 0.00000 0.00306 0.00306 1.12481 D2 -1.63887 -0.00005 0.00000 -0.00334 -0.00334 -1.64221 D3 3.06818 0.00001 0.00000 -0.00046 -0.00047 3.06772 D4 0.30757 -0.00004 0.00000 -0.00686 -0.00687 0.30070 D5 -0.61887 0.00022 0.00000 0.00633 0.00633 -0.61254 D6 2.90370 0.00018 0.00000 -0.00007 -0.00007 2.90363 D7 -0.00038 0.00001 0.00000 -0.00318 -0.00318 -0.00356 D8 -2.09647 0.00003 0.00000 -0.00222 -0.00222 -2.09868 D9 2.17169 0.00004 0.00000 -0.00209 -0.00209 2.16960 D10 -2.17060 -0.00006 0.00000 -0.00207 -0.00207 -2.17267 D11 2.01650 -0.00005 0.00000 -0.00110 -0.00111 2.01540 D12 0.00147 -0.00003 0.00000 -0.00098 -0.00098 0.00049 D13 2.09763 -0.00005 0.00000 -0.00224 -0.00224 2.09540 D14 0.00155 -0.00003 0.00000 -0.00127 -0.00127 0.00027 D15 -2.01348 -0.00001 0.00000 -0.00114 -0.00114 -2.01463 D16 -1.11935 -0.00002 0.00000 0.00250 0.00250 -1.11685 D17 -3.06248 -0.00012 0.00000 0.00368 0.00368 -3.05880 D18 0.62375 -0.00037 0.00000 -0.00439 -0.00440 0.61935 D19 1.64136 0.00003 0.00000 0.00882 0.00883 1.65019 D20 -0.30177 -0.00007 0.00000 0.01000 0.01001 -0.29176 D21 -2.89873 -0.00032 0.00000 0.00193 0.00193 -2.89680 D22 -0.00411 0.00000 0.00000 -0.00801 -0.00801 -0.01212 D23 2.09384 -0.00009 0.00000 -0.01042 -0.01042 2.08343 D24 -2.17434 -0.00009 0.00000 -0.01042 -0.01041 -2.18475 D25 2.16389 0.00013 0.00000 -0.00836 -0.00836 2.15553 D26 -2.02134 0.00004 0.00000 -0.01077 -0.01077 -2.03211 D27 -0.00633 0.00004 0.00000 -0.01076 -0.01076 -0.01710 D28 -2.10453 0.00014 0.00000 -0.00852 -0.00853 -2.11306 D29 -0.00657 0.00004 0.00000 -0.01094 -0.01094 -0.01751 D30 2.00843 0.00005 0.00000 -0.01093 -0.01093 1.99750 D31 1.12527 -0.00003 0.00000 0.00664 0.00664 1.13191 D32 -1.63579 -0.00006 0.00000 -0.00046 -0.00046 -1.63625 D33 -0.61666 0.00028 0.00000 0.01397 0.01397 -0.60269 D34 2.90547 0.00025 0.00000 0.00687 0.00687 2.91234 D35 3.06861 0.00003 0.00000 0.00499 0.00498 3.07360 D36 0.30755 0.00000 0.00000 -0.00211 -0.00212 0.30544 D37 -1.12336 0.00003 0.00000 -0.00164 -0.00164 -1.12500 D38 0.61594 -0.00016 0.00000 -0.00651 -0.00652 0.60943 D39 -3.07094 0.00005 0.00000 0.00008 0.00008 -3.07085 D40 1.63760 0.00006 0.00000 0.00546 0.00546 1.64306 D41 -2.90628 -0.00013 0.00000 0.00059 0.00059 -2.90569 D42 -0.30998 0.00009 0.00000 0.00719 0.00719 -0.30279 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.017702 0.001800 NO RMS Displacement 0.004546 0.001200 NO Predicted change in Energy=-1.531560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863618 -2.250209 1.386264 2 6 0 -0.565973 -0.952486 1.758440 3 6 0 -0.645604 0.098557 0.864547 4 6 0 0.843382 -0.368572 -0.589227 5 6 0 1.384891 -1.552915 -0.126723 6 6 0 0.633862 -2.711695 -0.056013 7 1 0 -0.723691 -3.047960 2.091827 8 1 0 0.053966 -0.816774 2.627846 9 1 0 2.262696 -1.489986 0.492928 10 1 0 -0.109010 -2.892050 -0.810891 11 1 0 1.064459 -3.599264 0.368830 12 1 0 -1.647155 -2.418289 0.670729 13 1 0 -0.332457 1.078634 1.173132 14 1 0 -1.417808 0.090425 0.117809 15 1 0 0.108503 -0.407601 -1.371883 16 1 0 1.433147 0.528967 -0.573544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382459 0.000000 3 C 2.415868 1.382056 0.000000 4 C 3.218225 2.799782 2.132779 0.000000 5 C 2.798418 2.778530 2.798729 1.381959 0.000000 6 C 2.129690 2.797617 3.222108 2.412145 1.382685 7 H 1.074154 2.127683 3.378296 4.101572 3.406353 8 H 2.106709 1.076386 2.106289 3.342697 3.146572 9 H 3.339135 3.145122 3.334632 2.107862 1.076322 10 H 2.410163 3.251491 3.469691 2.706313 2.119696 11 H 2.563708 3.405107 4.104135 3.376999 2.129740 12 H 1.074324 2.121473 2.715729 3.462890 3.252400 13 H 3.377685 2.126632 1.074168 2.565719 3.400582 14 H 2.719315 2.122489 1.074236 2.413205 3.258142 15 H 3.456530 3.248191 2.413813 1.074301 2.119278 16 H 4.103632 3.410181 2.564091 1.074078 2.129838 6 7 8 9 10 6 C 0.000000 7 H 2.563053 0.000000 8 H 3.336181 2.422862 0.000000 9 H 2.108794 3.728574 3.144769 0.000000 10 H 1.074350 2.971181 4.019732 3.048068 0.000000 11 H 1.074097 2.543646 3.723774 2.429038 1.808017 12 H 2.411903 1.807980 3.047781 4.022473 2.187587 13 H 4.100142 4.245685 2.420348 3.714203 4.444391 14 H 3.477275 3.772004 3.047854 4.022999 3.386827 15 H 2.704879 4.434110 4.020974 3.047889 2.556269 16 H 3.377660 4.954852 3.736583 2.429339 3.760046 11 12 13 14 15 11 H 0.000000 12 H 2.972994 0.000000 13 H 4.947828 3.769524 0.000000 14 H 4.454040 2.579141 1.807830 0.000000 15 H 3.759076 3.361170 2.980007 2.190169 0.000000 16 H 4.250446 4.441035 2.543692 2.966181 1.808090 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 1.059338 1.211214 -0.181253 2 6 0 1.389833 0.006383 0.410648 3 6 0 1.071075 -1.204615 -0.174121 4 6 0 -1.061684 -1.209166 -0.182045 5 6 0 -1.388663 -0.006512 0.415049 6 6 0 -1.070325 1.202953 -0.174589 7 1 0 1.263973 2.129091 0.337817 8 1 0 1.575421 0.010279 1.470908 9 1 0 -1.569273 -0.010838 1.476100 10 1 0 -1.101929 1.279003 -1.245778 11 1 0 -1.279643 2.119289 0.345216 12 1 0 1.085630 1.287778 -1.252523 13 1 0 1.277439 -2.116540 0.354693 14 1 0 1.103564 -1.291288 -1.244362 15 1 0 -1.086539 -1.277207 -1.253901 16 1 0 -1.266088 -2.131107 0.329704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5323320 3.7741936 2.3847707 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9491314180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000059 -0.000046 -0.001197 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602776212 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210393 0.000312717 0.000315531 2 6 -0.000298114 0.000292406 -0.000033093 3 6 -0.000526830 -0.000081189 0.001025410 4 6 0.000782352 -0.000656466 -0.000316173 5 6 -0.000217447 0.000147137 -0.000578355 6 6 0.000213945 0.000284990 -0.000164683 7 1 -0.000187403 0.000084722 0.000009654 8 1 0.000430376 -0.000120867 -0.000248073 9 1 -0.000148858 0.000023736 0.000177024 10 1 0.000039001 -0.000034900 0.000009787 11 1 0.000142749 0.000134642 -0.000078481 12 1 0.000062180 0.000132483 -0.000089288 13 1 -0.000304448 0.000007758 0.000030614 14 1 0.000165449 -0.000368043 -0.000170404 15 1 -0.000059129 0.000031783 0.000042677 16 1 0.000116569 -0.000190907 0.000067854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025410 RMS 0.000297015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821396 RMS 0.000180880 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21950 0.00303 0.01307 0.01816 0.02179 Eigenvalues --- 0.03001 0.04148 0.05017 0.05322 0.06014 Eigenvalues --- 0.06277 0.06473 0.06640 0.06680 0.07076 Eigenvalues --- 0.07710 0.07914 0.08242 0.08293 0.08709 Eigenvalues --- 0.09918 0.10230 0.14859 0.14981 0.15238 Eigenvalues --- 0.15913 0.19290 0.23651 0.36028 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36071 Eigenvalues --- 0.36157 0.36368 0.37233 0.39306 0.39918 Eigenvalues --- 0.42510 0.458961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.59203 -0.56267 -0.18250 0.18148 0.17677 R5 D36 D20 D39 D3 1 -0.17075 -0.13111 0.12807 -0.12483 0.12450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.17677 0.00040 -0.21950 2 R2 -0.57921 -0.56267 -0.00003 0.00303 3 R3 0.00418 -0.00116 0.00003 0.01307 4 R4 0.00347 -0.00144 0.00027 0.01816 5 R5 -0.06465 -0.17075 -0.00001 0.02179 6 R6 0.00000 0.01694 0.00037 0.03001 7 R7 0.58003 0.59203 0.00004 0.04148 8 R8 -0.00417 -0.00315 -0.00011 0.05017 9 R9 -0.00346 -0.00069 -0.00005 0.05322 10 R10 -0.06428 -0.18250 0.00007 0.06014 11 R11 -0.00346 -0.00073 0.00003 0.06277 12 R12 -0.00416 -0.00337 -0.00002 0.06473 13 R13 0.06447 0.18148 0.00003 0.06640 14 R14 0.00000 0.02107 -0.00008 0.06680 15 R15 0.00347 -0.00192 0.00010 0.07076 16 R16 0.00418 -0.00174 0.00007 0.07710 17 A1 0.10801 0.10404 -0.00007 0.07914 18 A2 -0.04664 -0.02868 -0.00007 0.08242 19 A3 -0.02082 -0.03111 -0.00002 0.08293 20 A4 0.04658 -0.00314 0.00003 0.08709 21 A5 0.00887 0.03310 0.00001 0.09918 22 A6 -0.01859 -0.01102 0.00017 0.10230 23 A7 0.00052 -0.04125 0.00051 0.14859 24 A8 -0.00999 0.02514 0.00005 0.14981 25 A9 0.00954 0.01552 0.00072 0.15238 26 A10 -0.10862 -0.10071 -0.00006 0.15913 27 A11 0.04629 0.04233 0.00001 0.19290 28 A12 0.02088 0.02127 0.00010 0.23651 29 A13 -0.04652 -0.03345 0.00000 0.36028 30 A14 -0.00816 -0.00370 0.00000 0.36030 31 A15 0.01848 0.00869 0.00001 0.36030 32 A16 -0.10832 -0.08898 -0.00004 0.36053 33 A17 -0.00884 0.00100 0.00001 0.36058 34 A18 -0.04602 -0.03615 -0.00001 0.36058 35 A19 0.02070 0.01681 -0.00014 0.36071 36 A20 0.04618 0.03993 -0.00004 0.36157 37 A21 0.01846 0.00814 0.00004 0.36368 38 A22 -0.00040 -0.04187 0.00002 0.37233 39 A23 0.01016 0.02275 -0.00030 0.39306 40 A24 -0.00963 0.02175 0.00007 0.39918 41 A25 0.10773 0.09536 0.00011 0.42510 42 A26 0.00947 0.04132 -0.00122 0.45896 43 A27 0.04611 0.00669 0.000001000.00000 44 A28 -0.02111 -0.02860 0.000001000.00000 45 A29 -0.04631 -0.03357 0.000001000.00000 46 A30 -0.01860 -0.01290 0.000001000.00000 47 D1 0.05492 0.06921 0.000001000.00000 48 D2 0.05278 0.06706 0.000001000.00000 49 D3 0.16629 0.12450 0.000001000.00000 50 D4 0.16415 0.12235 0.000001000.00000 51 D5 -0.01345 -0.02216 0.000001000.00000 52 D6 -0.01559 -0.02431 0.000001000.00000 53 D7 -0.00055 -0.00233 0.000001000.00000 54 D8 0.00038 -0.00087 0.000001000.00000 55 D9 0.01165 0.00204 0.000001000.00000 56 D10 -0.01223 -0.01109 0.000001000.00000 57 D11 -0.01130 -0.00963 0.000001000.00000 58 D12 -0.00003 -0.00672 0.000001000.00000 59 D13 -0.00097 -0.00701 0.000001000.00000 60 D14 -0.00004 -0.00555 0.000001000.00000 61 D15 0.01123 -0.00264 0.000001000.00000 62 D16 0.05379 0.03220 0.000001000.00000 63 D17 0.16544 0.12396 0.000001000.00000 64 D18 -0.01439 -0.02575 0.000001000.00000 65 D19 0.05195 0.03631 0.000001000.00000 66 D20 0.16360 0.12807 0.000001000.00000 67 D21 -0.01623 -0.02165 0.000001000.00000 68 D22 0.00018 -0.00132 0.000001000.00000 69 D23 0.00076 0.00138 0.000001000.00000 70 D24 0.01206 0.00554 0.000001000.00000 71 D25 -0.01194 -0.00910 0.000001000.00000 72 D26 -0.01136 -0.00640 0.000001000.00000 73 D27 -0.00006 -0.00225 0.000001000.00000 74 D28 -0.00054 -0.00512 0.000001000.00000 75 D29 0.00004 -0.00243 0.000001000.00000 76 D30 0.01134 0.00173 0.000001000.00000 77 D31 -0.05395 -0.02923 0.000001000.00000 78 D32 -0.05238 -0.04231 0.000001000.00000 79 D33 0.01413 0.01695 0.000001000.00000 80 D34 0.01570 0.00386 0.000001000.00000 81 D35 -0.16572 -0.11803 0.000001000.00000 82 D36 -0.16415 -0.13111 0.000001000.00000 83 D37 -0.05520 -0.06527 0.000001000.00000 84 D38 0.01307 0.03099 0.000001000.00000 85 D39 -0.16657 -0.12483 0.000001000.00000 86 D40 -0.05273 -0.05198 0.000001000.00000 87 D41 0.01554 0.04428 0.000001000.00000 88 D42 -0.16409 -0.11154 0.000001000.00000 RFO step: Lambda0=7.289554873D-07 Lambda=-1.88708243D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236801 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61247 -0.00038 0.00000 -0.00138 -0.00138 2.61109 R2 4.02453 0.00042 0.00000 0.00882 0.00882 4.03335 R3 2.02986 -0.00008 0.00000 -0.00030 -0.00030 2.02956 R4 2.03018 -0.00001 0.00000 -0.00008 -0.00008 2.03010 R5 2.61171 -0.00067 0.00000 -0.00080 -0.00080 2.61091 R6 2.03408 0.00003 0.00000 0.00033 0.00033 2.03440 R7 4.03037 0.00082 0.00000 0.00600 0.00600 4.03637 R8 2.02988 -0.00007 0.00000 -0.00029 -0.00029 2.02959 R9 2.03001 0.00000 0.00000 -0.00009 -0.00009 2.02993 R10 2.61152 -0.00078 0.00000 -0.00108 -0.00108 2.61044 R11 2.03013 0.00001 0.00000 -0.00005 -0.00005 2.03008 R12 2.02971 -0.00009 0.00000 -0.00033 -0.00033 2.02938 R13 2.61290 -0.00046 0.00000 -0.00148 -0.00148 2.61141 R14 2.03395 -0.00002 0.00000 0.00028 0.00028 2.03424 R15 2.03023 -0.00003 0.00000 -0.00012 -0.00012 2.03010 R16 2.02975 -0.00009 0.00000 -0.00030 -0.00030 2.02945 A1 1.80734 0.00006 0.00000 -0.00151 -0.00151 1.80582 A2 2.08550 -0.00004 0.00000 0.00044 0.00044 2.08594 A3 2.07509 -0.00004 0.00000 0.00028 0.00028 2.07537 A4 1.76431 0.00005 0.00000 -0.00157 -0.00156 1.76275 A5 1.59867 -0.00002 0.00000 -0.00004 -0.00004 1.59863 A6 2.00017 0.00004 0.00000 0.00094 0.00094 2.00111 A7 2.12628 -0.00022 0.00000 -0.00171 -0.00171 2.12457 A8 2.04857 0.00009 0.00000 0.00056 0.00056 2.04913 A9 2.04847 0.00010 0.00000 0.00089 0.00089 2.04936 A10 1.80707 0.00000 0.00000 -0.00073 -0.00073 1.80634 A11 2.08435 -0.00002 0.00000 0.00003 0.00003 2.08437 A12 2.07746 -0.00004 0.00000 0.00051 0.00051 2.07797 A13 1.76413 0.00011 0.00000 -0.00038 -0.00038 1.76375 A14 1.59717 -0.00013 0.00000 -0.00179 -0.00179 1.59538 A15 2.00002 0.00007 0.00000 0.00097 0.00097 2.00099 A16 1.80610 0.00004 0.00000 -0.00084 -0.00084 1.80526 A17 1.59778 -0.00006 0.00000 -0.00062 -0.00062 1.59715 A18 1.76233 0.00005 0.00000 -0.00123 -0.00123 1.76111 A19 2.07228 -0.00003 0.00000 0.00001 0.00001 2.07228 A20 2.08990 -0.00005 0.00000 0.00041 0.00041 2.09031 A21 2.00050 0.00006 0.00000 0.00099 0.00099 2.00149 A22 2.12058 -0.00016 0.00000 -0.00151 -0.00151 2.11907 A23 2.05120 0.00010 0.00000 0.00079 0.00079 2.05199 A24 2.05166 0.00004 0.00000 0.00029 0.00029 2.05195 A25 1.80797 0.00009 0.00000 -0.00107 -0.00108 1.80689 A26 1.59682 0.00001 0.00000 -0.00008 -0.00008 1.59675 A27 1.76510 0.00004 0.00000 -0.00117 -0.00117 1.76393 A28 2.07183 -0.00001 0.00000 0.00054 0.00054 2.07237 A29 2.08863 -0.00010 0.00000 -0.00012 -0.00013 2.08851 A30 2.00028 0.00004 0.00000 0.00085 0.00085 2.00113 D1 1.12481 0.00002 0.00000 0.00400 0.00400 1.12880 D2 -1.64221 0.00010 0.00000 0.00455 0.00454 -1.63766 D3 3.06772 0.00010 0.00000 0.00120 0.00120 3.06892 D4 0.30070 0.00018 0.00000 0.00175 0.00175 0.30245 D5 -0.61254 0.00002 0.00000 0.00485 0.00485 -0.60768 D6 2.90363 0.00010 0.00000 0.00540 0.00540 2.90903 D7 -0.00356 -0.00001 0.00000 -0.00200 -0.00200 -0.00556 D8 -2.09868 -0.00002 0.00000 -0.00236 -0.00236 -2.10104 D9 2.16960 -0.00006 0.00000 -0.00307 -0.00307 2.16653 D10 -2.17267 -0.00001 0.00000 -0.00122 -0.00122 -2.17389 D11 2.01540 -0.00002 0.00000 -0.00158 -0.00158 2.01382 D12 0.00049 -0.00006 0.00000 -0.00229 -0.00229 -0.00180 D13 2.09540 -0.00004 0.00000 -0.00198 -0.00198 2.09341 D14 0.00027 -0.00006 0.00000 -0.00234 -0.00234 -0.00207 D15 -2.01463 -0.00010 0.00000 -0.00305 -0.00305 -2.01768 D16 -1.11685 -0.00002 0.00000 -0.00259 -0.00259 -1.11943 D17 -3.05880 -0.00015 0.00000 -0.00162 -0.00162 -3.06042 D18 0.61935 -0.00019 0.00000 -0.00499 -0.00499 0.61436 D19 1.65019 -0.00010 0.00000 -0.00320 -0.00320 1.64699 D20 -0.29176 -0.00023 0.00000 -0.00224 -0.00224 -0.29400 D21 -2.89680 -0.00026 0.00000 -0.00561 -0.00561 -2.90241 D22 -0.01212 0.00006 0.00000 -0.00161 -0.00161 -0.01373 D23 2.08343 0.00002 0.00000 -0.00193 -0.00193 2.08150 D24 -2.18475 0.00008 0.00000 -0.00121 -0.00121 -2.18595 D25 2.15553 0.00008 0.00000 -0.00203 -0.00203 2.15349 D26 -2.03211 0.00004 0.00000 -0.00235 -0.00235 -2.03446 D27 -0.01710 0.00010 0.00000 -0.00163 -0.00163 -0.01873 D28 -2.11306 0.00013 0.00000 -0.00150 -0.00150 -2.11455 D29 -0.01751 0.00009 0.00000 -0.00181 -0.00181 -0.01932 D30 1.99750 0.00015 0.00000 -0.00109 -0.00109 1.99641 D31 1.13191 -0.00005 0.00000 0.00381 0.00381 1.13572 D32 -1.63625 0.00003 0.00000 0.00501 0.00501 -1.63124 D33 -0.60269 0.00000 0.00000 0.00505 0.00505 -0.59764 D34 2.91234 0.00008 0.00000 0.00625 0.00625 2.91858 D35 3.07360 0.00002 0.00000 0.00188 0.00188 3.07548 D36 0.30544 0.00010 0.00000 0.00308 0.00308 0.30852 D37 -1.12500 -0.00001 0.00000 -0.00189 -0.00189 -1.12689 D38 0.60943 0.00006 0.00000 -0.00244 -0.00244 0.60699 D39 -3.07085 -0.00007 0.00000 0.00039 0.00039 -3.07046 D40 1.64306 -0.00008 0.00000 -0.00298 -0.00298 1.64008 D41 -2.90569 -0.00001 0.00000 -0.00353 -0.00353 -2.90923 D42 -0.30279 -0.00014 0.00000 -0.00071 -0.00071 -0.30350 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.007797 0.001800 NO RMS Displacement 0.002369 0.001200 NO Predicted change in Energy=-9.076829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865993 -2.248479 1.386724 2 6 0 -0.565215 -0.952511 1.759793 3 6 0 -0.646413 0.098218 0.866325 4 6 0 0.843499 -0.370193 -0.590748 5 6 0 1.385992 -1.552672 -0.126340 6 6 0 0.635858 -2.711210 -0.057505 7 1 0 -0.726527 -3.047598 2.090587 8 1 0 0.058038 -0.818561 2.627315 9 1 0 2.261626 -1.488383 0.496496 10 1 0 -0.106453 -2.891564 -0.812842 11 1 0 1.065703 -3.598139 0.369034 12 1 0 -1.648829 -2.414163 0.669927 13 1 0 -0.332515 1.078110 1.174203 14 1 0 -1.417968 0.089171 0.118992 15 1 0 0.107178 -0.411481 -1.371895 16 1 0 1.431608 0.528236 -0.575995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381731 0.000000 3 C 2.413715 1.381633 0.000000 4 C 3.218806 2.801537 2.135956 0.000000 5 C 2.800883 2.779370 2.800267 1.381387 0.000000 6 C 2.134355 2.799673 3.223441 2.409943 1.381901 7 H 1.073995 2.127166 3.376596 4.101589 3.407683 8 H 2.106553 1.076560 2.106614 3.342739 3.144041 9 H 3.339499 3.142309 3.333282 2.107969 1.076472 10 H 2.414239 3.254050 3.471305 2.703525 2.119271 11 H 2.566850 3.404916 4.103864 3.374936 2.128830 12 H 1.074282 2.120956 2.712097 3.461042 3.253667 13 H 3.375790 2.126143 1.074015 2.568198 3.400837 14 H 2.715958 2.122384 1.074190 2.414328 3.258532 15 H 3.454215 3.248429 2.416055 1.074273 2.118747 16 H 4.103825 3.411132 2.565809 1.073902 2.129425 6 7 8 9 10 6 C 0.000000 7 H 2.565843 0.000000 8 H 3.335304 2.423268 0.000000 9 H 2.108399 3.728450 3.137650 0.000000 10 H 1.074284 2.973002 4.019836 3.048128 0.000000 11 H 1.073939 2.545373 3.720386 2.428487 1.808322 12 H 2.416027 1.808357 3.048066 4.022289 2.192131 13 H 4.100463 4.244581 2.421038 3.711569 4.444970 14 H 3.477282 3.768899 3.048648 4.021269 3.387207 15 H 2.701088 4.430910 4.020175 3.048319 2.551273 16 H 3.375805 4.955280 3.736543 2.430210 3.757228 11 12 13 14 15 11 H 0.000000 12 H 2.976746 0.000000 13 H 4.946778 3.766025 0.000000 14 H 4.452797 2.573618 1.808225 0.000000 15 H 3.755582 3.356089 2.982419 2.190769 0.000000 16 H 4.248993 4.438370 2.545130 2.965783 1.808491 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 1.060979 1.210484 -0.182681 2 6 0 1.390229 0.007443 0.411852 3 6 0 1.073407 -1.203183 -0.173740 4 6 0 -1.062521 -1.208496 -0.183225 5 6 0 -1.389097 -0.007510 0.416119 6 6 0 -1.073340 1.201406 -0.174194 7 1 0 1.264020 2.129462 0.334734 8 1 0 1.571932 0.012419 1.472956 9 1 0 -1.565617 -0.012363 1.478009 10 1 0 -1.105798 1.277296 -1.245303 11 1 0 -1.281298 2.117444 0.346357 12 1 0 1.086304 1.284404 -1.254118 13 1 0 1.279286 -2.115044 0.355063 14 1 0 1.104776 -1.289128 -1.244027 15 1 0 -1.085911 -1.273879 -1.255251 16 1 0 -1.265634 -2.131475 0.326794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372067 3.7665975 2.3840906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9336172741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000024 -0.000280 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602787057 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048016 -0.000193981 0.000325765 2 6 -0.000084392 0.000193704 -0.000153332 3 6 -0.000110849 0.000304179 0.000655534 4 6 0.000550272 0.000010490 -0.000153919 5 6 -0.000264594 0.000160204 -0.000221530 6 6 0.000077511 -0.000246283 0.000087610 7 1 -0.000192703 -0.000046700 0.000016436 8 1 0.000164301 -0.000061779 -0.000270175 9 1 -0.000135116 0.000016725 -0.000072492 10 1 -0.000034286 -0.000054163 0.000045620 11 1 0.000091068 -0.000016182 -0.000058335 12 1 0.000071866 0.000082479 -0.000102338 13 1 -0.000289373 0.000139404 -0.000041334 14 1 0.000055946 -0.000304962 -0.000047154 15 1 0.000026388 0.000071122 -0.000036964 16 1 0.000121978 -0.000054256 0.000026608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655534 RMS 0.000189907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472086 RMS 0.000107936 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21850 0.00359 0.01473 0.01617 0.02179 Eigenvalues --- 0.02602 0.04149 0.04993 0.05316 0.06119 Eigenvalues --- 0.06280 0.06480 0.06657 0.06694 0.07095 Eigenvalues --- 0.07697 0.07912 0.08285 0.08290 0.08705 Eigenvalues --- 0.09909 0.10283 0.14859 0.14974 0.15266 Eigenvalues --- 0.15897 0.19271 0.23955 0.36028 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36078 Eigenvalues --- 0.36165 0.36368 0.37272 0.39345 0.39961 Eigenvalues --- 0.42510 0.462141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.60305 -0.54844 -0.18358 0.17995 0.17517 R5 D3 D36 D20 D39 1 -0.17166 0.12778 -0.12663 0.12653 -0.12523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.17517 0.00027 -0.21850 2 R2 -0.57927 -0.54844 -0.00011 0.00359 3 R3 0.00417 -0.00156 -0.00018 0.01473 4 R4 0.00347 -0.00171 -0.00018 0.01617 5 R5 -0.06471 -0.17166 -0.00001 0.02179 6 R6 0.00000 0.01732 -0.00020 0.02602 7 R7 0.57971 0.60305 0.00000 0.04149 8 R8 -0.00417 -0.00365 -0.00004 0.04993 9 R9 -0.00346 -0.00115 -0.00002 0.05316 10 R10 -0.06432 -0.18358 -0.00007 0.06119 11 R11 -0.00346 -0.00109 0.00002 0.06280 12 R12 -0.00417 -0.00388 -0.00005 0.06480 13 R13 0.06449 0.17995 -0.00005 0.06657 14 R14 0.00000 0.02147 -0.00006 0.06694 15 R15 0.00347 -0.00217 -0.00008 0.07095 16 R16 0.00418 -0.00213 0.00004 0.07697 17 A1 0.10817 0.10017 -0.00002 0.07912 18 A2 -0.04637 -0.02691 0.00008 0.08285 19 A3 -0.02062 -0.03040 -0.00002 0.08290 20 A4 0.04645 -0.00722 0.00003 0.08705 21 A5 0.00881 0.03401 0.00000 0.09909 22 A6 -0.01847 -0.00931 -0.00006 0.10283 23 A7 0.00058 -0.04361 0.00015 0.14859 24 A8 -0.01009 0.02597 0.00005 0.14974 25 A9 0.00953 0.01732 0.00024 0.15266 26 A10 -0.10849 -0.10353 0.00002 0.15897 27 A11 0.04609 0.04382 -0.00002 0.19271 28 A12 0.02068 0.02176 0.00072 0.23955 29 A13 -0.04640 -0.03526 -0.00001 0.36028 30 A14 -0.00838 -0.00771 0.00000 0.36030 31 A15 0.01833 0.01070 0.00001 0.36030 32 A16 -0.10821 -0.09245 0.00001 0.36054 33 A17 -0.00905 -0.00053 0.00000 0.36058 34 A18 -0.04592 -0.03893 -0.00001 0.36058 35 A19 0.02052 0.01599 0.00004 0.36078 36 A20 0.04599 0.04242 0.00000 0.36165 37 A21 0.01833 0.01008 0.00000 0.36368 38 A22 -0.00052 -0.04443 -0.00028 0.37272 39 A23 0.01024 0.02461 0.00000 0.39345 40 A24 -0.00963 0.02267 0.00029 0.39961 41 A25 0.10789 0.09217 0.00016 0.42510 42 A26 0.00941 0.04241 0.00003 0.46214 43 A27 0.04600 0.00357 0.000001000.00000 44 A28 -0.02101 -0.02792 0.000001000.00000 45 A29 -0.04606 -0.03249 0.000001000.00000 46 A30 -0.01851 -0.01148 0.000001000.00000 47 D1 0.05481 0.07947 0.000001000.00000 48 D2 0.05281 0.07607 0.000001000.00000 49 D3 0.16621 0.12778 0.000001000.00000 50 D4 0.16420 0.12438 0.000001000.00000 51 D5 -0.01366 -0.01093 0.000001000.00000 52 D6 -0.01566 -0.01432 0.000001000.00000 53 D7 -0.00061 -0.00677 0.000001000.00000 54 D8 0.00028 -0.00569 0.000001000.00000 55 D9 0.01151 -0.00406 0.000001000.00000 56 D10 -0.01213 -0.01392 0.000001000.00000 57 D11 -0.01124 -0.01284 0.000001000.00000 58 D12 -0.00001 -0.01122 0.000001000.00000 59 D13 -0.00093 -0.01126 0.000001000.00000 60 D14 -0.00004 -0.01018 0.000001000.00000 61 D15 0.01119 -0.00855 0.000001000.00000 62 D16 0.05429 0.02612 0.000001000.00000 63 D17 0.16576 0.12136 0.000001000.00000 64 D18 -0.01415 -0.03818 0.000001000.00000 65 D19 0.05229 0.03129 0.000001000.00000 66 D20 0.16376 0.12653 0.000001000.00000 67 D21 -0.01615 -0.03301 0.000001000.00000 68 D22 0.00028 -0.00555 0.000001000.00000 69 D23 0.00078 -0.00464 0.000001000.00000 70 D24 0.01198 0.00086 0.000001000.00000 71 D25 -0.01179 -0.01344 0.000001000.00000 72 D26 -0.01129 -0.01253 0.000001000.00000 73 D27 -0.00009 -0.00702 0.000001000.00000 74 D28 -0.00048 -0.00846 0.000001000.00000 75 D29 0.00002 -0.00755 0.000001000.00000 76 D30 0.01122 -0.00205 0.000001000.00000 77 D31 -0.05438 -0.01917 0.000001000.00000 78 D32 -0.05267 -0.03311 0.000001000.00000 79 D33 0.01391 0.03114 0.000001000.00000 80 D34 0.01562 0.01720 0.000001000.00000 81 D35 -0.16604 -0.11269 0.000001000.00000 82 D36 -0.16432 -0.12663 0.000001000.00000 83 D37 -0.05514 -0.07137 0.000001000.00000 84 D38 0.01325 0.02457 0.000001000.00000 85 D39 -0.16648 -0.12523 0.000001000.00000 86 D40 -0.05278 -0.05704 0.000001000.00000 87 D41 0.01561 0.03891 0.000001000.00000 88 D42 -0.16412 -0.11089 0.000001000.00000 RFO step: Lambda0=3.419851247D-07 Lambda=-1.29048431D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354922 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00016 0.00000 -0.00024 -0.00024 2.61085 R2 4.03335 0.00012 0.00000 0.00895 0.00895 4.04230 R3 2.02956 0.00002 0.00000 0.00001 0.00001 2.02956 R4 2.03010 0.00000 0.00000 0.00002 0.00002 2.03012 R5 2.61091 -0.00011 0.00000 0.00021 0.00021 2.61112 R6 2.03440 -0.00013 0.00000 -0.00041 -0.00041 2.03400 R7 4.03637 0.00047 0.00000 0.00640 0.00640 4.04277 R8 2.02959 0.00003 0.00000 0.00009 0.00009 2.02968 R9 2.02993 0.00000 0.00000 -0.00003 -0.00003 2.02989 R10 2.61044 -0.00011 0.00000 0.00013 0.00013 2.61058 R11 2.03008 0.00001 0.00000 0.00004 0.00004 2.03013 R12 2.02938 0.00002 0.00000 0.00003 0.00003 2.02941 R13 2.61141 0.00021 0.00000 0.00024 0.00024 2.61166 R14 2.03424 -0.00015 0.00000 -0.00044 -0.00044 2.03380 R15 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R16 2.02945 0.00003 0.00000 0.00005 0.00005 2.02950 A1 1.80582 -0.00005 0.00000 -0.00301 -0.00302 1.80281 A2 2.08594 0.00004 0.00000 0.00242 0.00242 2.08836 A3 2.07537 -0.00003 0.00000 -0.00029 -0.00030 2.07507 A4 1.76275 0.00008 0.00000 -0.00143 -0.00143 1.76132 A5 1.59863 -0.00003 0.00000 -0.00193 -0.00193 1.59670 A6 2.00111 -0.00001 0.00000 0.00111 0.00110 2.00222 A7 2.12457 0.00032 0.00000 0.00175 0.00174 2.12631 A8 2.04913 -0.00013 0.00000 -0.00055 -0.00055 2.04858 A9 2.04936 -0.00017 0.00000 -0.00083 -0.00083 2.04854 A10 1.80634 -0.00010 0.00000 -0.00202 -0.00202 1.80431 A11 2.08437 0.00006 0.00000 0.00145 0.00145 2.08582 A12 2.07797 -0.00008 0.00000 -0.00073 -0.00074 2.07723 A13 1.76375 0.00014 0.00000 0.00134 0.00135 1.76510 A14 1.59538 -0.00002 0.00000 -0.00213 -0.00213 1.59325 A15 2.00099 0.00001 0.00000 0.00068 0.00068 2.00167 A16 1.80526 -0.00009 0.00000 -0.00234 -0.00234 1.80292 A17 1.59715 0.00001 0.00000 -0.00041 -0.00041 1.59675 A18 1.76111 0.00012 0.00000 -0.00041 -0.00041 1.76069 A19 2.07228 -0.00004 0.00000 -0.00016 -0.00016 2.07212 A20 2.09031 0.00002 0.00000 0.00101 0.00101 2.09131 A21 2.00149 0.00000 0.00000 0.00079 0.00079 2.00228 A22 2.11907 0.00034 0.00000 0.00306 0.00306 2.12213 A23 2.05199 -0.00017 0.00000 -0.00161 -0.00161 2.05039 A24 2.05195 -0.00016 0.00000 -0.00128 -0.00128 2.05067 A25 1.80689 -0.00006 0.00000 -0.00232 -0.00232 1.80457 A26 1.59675 -0.00002 0.00000 -0.00279 -0.00278 1.59396 A27 1.76393 0.00010 0.00000 -0.00065 -0.00064 1.76329 A28 2.07237 0.00002 0.00000 0.00184 0.00183 2.07420 A29 2.08851 -0.00001 0.00000 0.00023 0.00022 2.08873 A30 2.00113 -0.00002 0.00000 0.00094 0.00093 2.00206 D1 1.12880 0.00000 0.00000 0.00680 0.00680 1.13561 D2 -1.63766 0.00001 0.00000 0.00589 0.00589 -1.63177 D3 3.06892 0.00009 0.00000 0.00406 0.00406 3.07298 D4 0.30245 0.00010 0.00000 0.00315 0.00314 0.30560 D5 -0.60768 0.00008 0.00000 0.01101 0.01101 -0.59668 D6 2.90903 0.00009 0.00000 0.01009 0.01009 2.91913 D7 -0.00556 0.00000 0.00000 -0.00551 -0.00551 -0.01107 D8 -2.10104 0.00000 0.00000 -0.00621 -0.00622 -2.10726 D9 2.16653 0.00001 0.00000 -0.00646 -0.00646 2.16007 D10 -2.17389 -0.00005 0.00000 -0.00637 -0.00637 -2.18026 D11 2.01382 -0.00006 0.00000 -0.00708 -0.00708 2.00674 D12 -0.00180 -0.00005 0.00000 -0.00733 -0.00733 -0.00912 D13 2.09341 -0.00005 0.00000 -0.00689 -0.00689 2.08653 D14 -0.00207 -0.00005 0.00000 -0.00760 -0.00760 -0.00966 D15 -2.01768 -0.00004 0.00000 -0.00785 -0.00784 -2.02553 D16 -1.11943 0.00000 0.00000 -0.00294 -0.00293 -1.12237 D17 -3.06042 -0.00014 0.00000 -0.00388 -0.00388 -3.06430 D18 0.61436 -0.00012 0.00000 -0.00694 -0.00694 0.60742 D19 1.64699 -0.00001 0.00000 -0.00196 -0.00196 1.64502 D20 -0.29400 -0.00014 0.00000 -0.00291 -0.00291 -0.29691 D21 -2.90241 -0.00013 0.00000 -0.00597 -0.00597 -2.90838 D22 -0.01373 0.00005 0.00000 -0.00325 -0.00325 -0.01698 D23 2.08150 0.00000 0.00000 -0.00393 -0.00393 2.07757 D24 -2.18595 0.00002 0.00000 -0.00326 -0.00326 -2.18921 D25 2.15349 0.00014 0.00000 -0.00189 -0.00189 2.15160 D26 -2.03446 0.00009 0.00000 -0.00257 -0.00257 -2.03703 D27 -0.01873 0.00011 0.00000 -0.00190 -0.00190 -0.02063 D28 -2.11455 0.00016 0.00000 -0.00152 -0.00152 -2.11608 D29 -0.01932 0.00011 0.00000 -0.00220 -0.00220 -0.02153 D30 1.99641 0.00013 0.00000 -0.00153 -0.00153 1.99488 D31 1.13572 -0.00007 0.00000 0.00471 0.00471 1.14043 D32 -1.63124 -0.00007 0.00000 0.00450 0.00450 -1.62674 D33 -0.59764 -0.00002 0.00000 0.00664 0.00664 -0.59100 D34 2.91858 -0.00002 0.00000 0.00643 0.00643 2.92501 D35 3.07548 0.00002 0.00000 0.00303 0.00303 3.07850 D36 0.30852 0.00002 0.00000 0.00281 0.00281 0.31133 D37 -1.12689 0.00003 0.00000 -0.00035 -0.00035 -1.12724 D38 0.60699 -0.00003 0.00000 -0.00443 -0.00443 0.60256 D39 -3.07046 -0.00005 0.00000 0.00197 0.00198 -3.06849 D40 1.64008 0.00002 0.00000 -0.00021 -0.00021 1.63987 D41 -2.90923 -0.00003 0.00000 -0.00428 -0.00429 -2.91351 D42 -0.30350 -0.00005 0.00000 0.00212 0.00212 -0.30137 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.011345 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-6.291204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869227 -2.248133 1.386688 2 6 0 -0.563662 -0.953321 1.759410 3 6 0 -0.646133 0.100017 0.868961 4 6 0 0.843165 -0.370022 -0.593176 5 6 0 1.384993 -1.551923 -0.126317 6 6 0 0.638670 -2.713077 -0.057538 7 1 0 -0.732531 -3.049438 2.088612 8 1 0 0.063362 -0.822191 2.624374 9 1 0 2.258539 -1.484983 0.498769 10 1 0 -0.104519 -2.896869 -0.811181 11 1 0 1.069761 -3.597506 0.372979 12 1 0 -1.649106 -2.410466 0.665898 13 1 0 -0.331811 1.079566 1.177659 14 1 0 -1.417465 0.091180 0.121421 15 1 0 0.104769 -0.412826 -1.372313 16 1 0 1.430786 0.528770 -0.580173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381604 0.000000 3 C 2.414875 1.381746 0.000000 4 C 3.221715 2.802509 2.139343 0.000000 5 C 2.802748 2.776966 2.800884 1.381458 0.000000 6 C 2.139092 2.800650 3.228407 2.412184 1.382030 7 H 1.073998 2.128520 3.378473 4.105372 3.410625 8 H 2.105920 1.076344 2.106021 3.341433 3.137756 9 H 3.339718 3.136351 3.329623 2.106838 1.076242 10 H 2.415836 3.255170 3.478153 2.707506 2.120510 11 H 2.570620 3.403230 4.106332 3.376604 2.129103 12 H 1.074291 2.120667 2.711036 3.458337 3.251224 13 H 3.377290 2.127162 1.074062 2.572495 3.401838 14 H 2.715484 2.122021 1.074173 2.415327 3.258057 15 H 3.453854 3.247557 2.418713 1.074297 2.118731 16 H 4.107285 3.412926 2.568543 1.073916 2.130109 6 7 8 9 10 6 C 0.000000 7 H 2.568909 0.000000 8 H 3.331528 2.425101 0.000000 9 H 2.107527 3.731169 3.126706 0.000000 10 H 1.074284 2.970939 4.016903 3.048514 0.000000 11 H 1.073965 2.547946 3.712679 2.427297 1.808884 12 H 2.418440 1.809008 3.048080 4.019222 2.191826 13 H 4.105080 4.247244 2.421947 3.707791 4.451874 14 H 3.481892 3.768615 3.048257 4.017424 3.394409 15 H 2.702746 4.430666 4.017811 3.047818 2.555218 16 H 3.377894 4.960436 3.736853 2.429916 3.761054 11 12 13 14 15 11 H 0.000000 12 H 2.981125 0.000000 13 H 4.948425 3.765301 0.000000 14 H 4.456005 2.570671 1.808643 0.000000 15 H 3.757585 3.349769 2.986669 2.191452 0.000000 16 H 4.250293 4.435938 2.549529 2.965848 1.808980 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 1.060899 1.212615 -0.184844 2 6 0 1.388726 0.010733 0.412517 3 6 0 1.077779 -1.202166 -0.171786 4 6 0 -1.061503 -1.211197 -0.185251 5 6 0 -1.388154 -0.010905 0.415602 6 6 0 -1.078123 1.200895 -0.172130 7 1 0 1.262295 2.133860 0.329179 8 1 0 1.565490 0.017718 1.474224 9 1 0 -1.561009 -0.018149 1.477848 10 1 0 -1.109812 1.280683 -1.242978 11 1 0 -1.285473 2.114783 0.352479 12 1 0 1.081971 1.282334 -1.256663 13 1 0 1.285682 -2.113224 0.357703 14 1 0 1.108991 -1.288154 -1.242057 15 1 0 -1.082363 -1.274346 -1.257488 16 1 0 -1.263516 -2.135352 0.323101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5321429 3.7632701 2.3815379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8536730759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000037 -0.000994 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602789957 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188618 0.000315338 -0.000040726 2 6 -0.000298535 0.000036224 0.000060129 3 6 0.000052171 -0.000232375 0.000156015 4 6 0.000030161 -0.000277058 0.000128914 5 6 -0.000241319 -0.000192284 -0.000327586 6 6 0.000028760 0.000433470 0.000143885 7 1 -0.000103264 0.000097891 0.000016188 8 1 0.000047462 -0.000017032 0.000036090 9 1 0.000141237 -0.000049234 -0.000083170 10 1 0.000119777 -0.000037738 -0.000028128 11 1 0.000090989 0.000043604 -0.000125746 12 1 -0.000050632 0.000035058 0.000088213 13 1 -0.000177242 -0.000008715 -0.000049902 14 1 -0.000064501 -0.000147091 0.000057708 15 1 0.000126670 0.000135147 -0.000119672 16 1 0.000109649 -0.000135205 0.000087789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433470 RMS 0.000149690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452458 RMS 0.000113549 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21633 0.00451 0.01479 0.01742 0.02176 Eigenvalues --- 0.02639 0.04135 0.04989 0.05309 0.06097 Eigenvalues --- 0.06290 0.06484 0.06618 0.06656 0.07173 Eigenvalues --- 0.07689 0.07912 0.08283 0.08294 0.08706 Eigenvalues --- 0.09895 0.10313 0.14724 0.14979 0.15111 Eigenvalues --- 0.15864 0.19266 0.23833 0.36028 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36085 Eigenvalues --- 0.36175 0.36368 0.37264 0.39352 0.39971 Eigenvalues --- 0.42509 0.463421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.60197 -0.54888 -0.18306 0.17951 0.17464 R5 D3 D4 D20 D36 1 -0.17120 0.13073 0.12631 0.12586 -0.12500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17464 0.00004 -0.21633 2 R2 -0.57949 -0.54888 0.00002 0.00451 3 R3 0.00417 -0.00162 0.00005 0.01479 4 R4 0.00346 -0.00178 -0.00012 0.01742 5 R5 -0.06474 -0.17120 -0.00001 0.02176 6 R6 0.00000 0.01779 -0.00014 0.02639 7 R7 0.57947 0.60197 0.00001 0.04135 8 R8 -0.00418 -0.00378 0.00006 0.04989 9 R9 -0.00346 -0.00125 -0.00001 0.05309 10 R10 -0.06438 -0.18306 -0.00003 0.06097 11 R11 -0.00347 -0.00122 0.00000 0.06290 12 R12 -0.00417 -0.00395 0.00002 0.06484 13 R13 0.06454 0.17951 0.00002 0.06618 14 R14 0.00000 0.02202 -0.00003 0.06656 15 R15 0.00346 -0.00223 0.00008 0.07173 16 R16 0.00417 -0.00219 0.00008 0.07689 17 A1 0.10830 0.10007 0.00002 0.07912 18 A2 -0.04600 -0.02624 0.00001 0.08283 19 A3 -0.02011 -0.03119 0.00006 0.08294 20 A4 0.04629 -0.00738 -0.00004 0.08706 21 A5 0.00864 0.03749 0.00005 0.09895 22 A6 -0.01818 -0.00993 0.00009 0.10313 23 A7 0.00079 -0.04572 0.00049 0.14724 24 A8 -0.01025 0.02691 0.00000 0.14979 25 A9 0.00943 0.01872 0.00033 0.15111 26 A10 -0.10825 -0.10324 -0.00007 0.15864 27 A11 0.04592 0.04375 0.00001 0.19266 28 A12 0.02047 0.02011 -0.00010 0.23833 29 A13 -0.04629 -0.03368 -0.00003 0.36028 30 A14 -0.00866 -0.00500 0.00000 0.36030 31 A15 0.01821 0.00966 0.00001 0.36030 32 A16 -0.10809 -0.09274 -0.00002 0.36054 33 A17 -0.00911 0.00322 0.00002 0.36058 34 A18 -0.04595 -0.03810 0.00000 0.36058 35 A19 0.02021 0.01440 -0.00011 0.36085 36 A20 0.04584 0.04234 -0.00007 0.36175 37 A21 0.01820 0.00915 0.00000 0.36368 38 A22 -0.00080 -0.04613 0.00005 0.37264 39 A23 0.01034 0.02560 -0.00012 0.39352 40 A24 -0.00952 0.02352 -0.00017 0.39971 41 A25 0.10807 0.09260 -0.00004 0.42509 42 A26 0.00909 0.04531 -0.00079 0.46342 43 A27 0.04597 0.00373 0.000001000.00000 44 A28 -0.02061 -0.02795 0.000001000.00000 45 A29 -0.04567 -0.03271 0.000001000.00000 46 A30 -0.01822 -0.01213 0.000001000.00000 47 D1 0.05438 0.08219 0.000001000.00000 48 D2 0.05257 0.07777 0.000001000.00000 49 D3 0.16612 0.13073 0.000001000.00000 50 D4 0.16431 0.12631 0.000001000.00000 51 D5 -0.01400 -0.01191 0.000001000.00000 52 D6 -0.01581 -0.01633 0.000001000.00000 53 D7 -0.00074 -0.01074 0.000001000.00000 54 D8 0.00028 -0.00999 0.000001000.00000 55 D9 0.01144 -0.00828 0.000001000.00000 56 D10 -0.01215 -0.01825 0.000001000.00000 57 D11 -0.01114 -0.01750 0.000001000.00000 58 D12 0.00003 -0.01578 0.000001000.00000 59 D13 -0.00105 -0.01565 0.000001000.00000 60 D14 -0.00004 -0.01490 0.000001000.00000 61 D15 0.01113 -0.01319 0.000001000.00000 62 D16 0.05465 0.02644 0.000001000.00000 63 D17 0.16614 0.11977 0.000001000.00000 64 D18 -0.01385 -0.03482 0.000001000.00000 65 D19 0.05246 0.03252 0.000001000.00000 66 D20 0.16395 0.12586 0.000001000.00000 67 D21 -0.01604 -0.02873 0.000001000.00000 68 D22 0.00054 -0.00785 0.000001000.00000 69 D23 0.00096 -0.00737 0.000001000.00000 70 D24 0.01203 -0.00185 0.000001000.00000 71 D25 -0.01164 -0.01510 0.000001000.00000 72 D26 -0.01122 -0.01462 0.000001000.00000 73 D27 -0.00014 -0.00910 0.000001000.00000 74 D28 -0.00043 -0.01032 0.000001000.00000 75 D29 -0.00001 -0.00984 0.000001000.00000 76 D30 0.01106 -0.00432 0.000001000.00000 77 D31 -0.05457 -0.01757 0.000001000.00000 78 D32 -0.05272 -0.03218 0.000001000.00000 79 D33 0.01375 0.02892 0.000001000.00000 80 D34 0.01560 0.01430 0.000001000.00000 81 D35 -0.16634 -0.11039 0.000001000.00000 82 D36 -0.16448 -0.12500 0.000001000.00000 83 D37 -0.05478 -0.06988 0.000001000.00000 84 D38 0.01363 0.02993 0.000001000.00000 85 D39 -0.16633 -0.12410 0.000001000.00000 86 D40 -0.05257 -0.05484 0.000001000.00000 87 D41 0.01584 0.04497 0.000001000.00000 88 D42 -0.16413 -0.10905 0.000001000.00000 RFO step: Lambda0=7.876540531D-09 Lambda=-6.19243046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128951 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 -0.00038 0.00000 -0.00046 -0.00046 2.61039 R2 4.04230 0.00023 0.00000 -0.00070 -0.00070 4.04160 R3 2.02956 -0.00008 0.00000 -0.00013 -0.00013 2.02943 R4 2.03012 -0.00003 0.00000 -0.00003 -0.00003 2.03009 R5 2.61112 -0.00031 0.00000 -0.00021 -0.00021 2.61091 R6 2.03400 0.00005 0.00000 0.00027 0.00027 2.03426 R7 4.04277 0.00029 0.00000 -0.00105 -0.00106 4.04172 R8 2.02968 -0.00007 0.00000 -0.00013 -0.00013 2.02955 R9 2.02989 0.00001 0.00000 0.00007 0.00007 2.02997 R10 2.61058 -0.00033 0.00000 -0.00023 -0.00023 2.61035 R11 2.03013 -0.00001 0.00000 0.00003 0.00003 2.03015 R12 2.02941 -0.00005 0.00000 -0.00007 -0.00007 2.02934 R13 2.61166 -0.00045 0.00000 -0.00070 -0.00070 2.61095 R14 2.03380 0.00006 0.00000 0.00033 0.00033 2.03413 R15 2.03010 -0.00006 0.00000 -0.00008 -0.00008 2.03002 R16 2.02950 -0.00005 0.00000 -0.00008 -0.00008 2.02942 A1 1.80281 0.00010 0.00000 0.00092 0.00092 1.80373 A2 2.08836 -0.00006 0.00000 -0.00031 -0.00031 2.08805 A3 2.07507 -0.00003 0.00000 -0.00049 -0.00049 2.07458 A4 1.76132 0.00006 0.00000 0.00072 0.00072 1.76204 A5 1.59670 0.00000 0.00000 0.00041 0.00041 1.59711 A6 2.00222 0.00001 0.00000 -0.00026 -0.00026 2.00195 A7 2.12631 -0.00023 0.00000 -0.00183 -0.00183 2.12448 A8 2.04858 0.00009 0.00000 0.00082 0.00082 2.04940 A9 2.04854 0.00011 0.00000 0.00089 0.00089 2.04942 A10 1.80431 0.00007 0.00000 0.00080 0.00080 1.80512 A11 2.08582 -0.00004 0.00000 -0.00026 -0.00026 2.08556 A12 2.07723 -0.00003 0.00000 -0.00033 -0.00033 2.07691 A13 1.76510 0.00005 0.00000 -0.00012 -0.00012 1.76498 A14 1.59325 0.00000 0.00000 0.00086 0.00086 1.59410 A15 2.00167 0.00001 0.00000 -0.00020 -0.00020 2.00147 A16 1.80292 0.00008 0.00000 0.00091 0.00091 1.80383 A17 1.59675 -0.00001 0.00000 0.00048 0.00048 1.59722 A18 1.76069 0.00007 0.00000 0.00034 0.00034 1.76103 A19 2.07212 0.00000 0.00000 0.00048 0.00048 2.07260 A20 2.09131 -0.00007 0.00000 -0.00101 -0.00101 2.09030 A21 2.00228 0.00000 0.00000 -0.00032 -0.00032 2.00196 A22 2.12213 -0.00017 0.00000 -0.00084 -0.00084 2.12129 A23 2.05039 0.00011 0.00000 0.00057 0.00057 2.05096 A24 2.05067 0.00005 0.00000 0.00027 0.00027 2.05094 A25 1.80457 0.00009 0.00000 0.00071 0.00071 1.80528 A26 1.59396 -0.00001 0.00000 0.00055 0.00055 1.59451 A27 1.76329 0.00010 0.00000 0.00087 0.00087 1.76416 A28 2.07420 -0.00001 0.00000 -0.00009 -0.00009 2.07412 A29 2.08873 -0.00008 0.00000 -0.00070 -0.00070 2.08803 A30 2.00206 0.00000 0.00000 -0.00029 -0.00029 2.00177 D1 1.13561 -0.00007 0.00000 -0.00107 -0.00107 1.13453 D2 -1.63177 -0.00003 0.00000 -0.00090 -0.00090 -1.63268 D3 3.07298 0.00006 0.00000 0.00033 0.00033 3.07330 D4 0.30560 0.00010 0.00000 0.00050 0.00050 0.30610 D5 -0.59668 -0.00011 0.00000 -0.00195 -0.00195 -0.59863 D6 2.91913 -0.00007 0.00000 -0.00178 -0.00178 2.91735 D7 -0.01107 0.00001 0.00000 0.00058 0.00058 -0.01049 D8 -2.10726 0.00001 0.00000 0.00039 0.00039 -2.10686 D9 2.16007 -0.00001 0.00000 0.00046 0.00046 2.16053 D10 -2.18026 0.00000 0.00000 0.00025 0.00025 -2.18000 D11 2.00674 0.00000 0.00000 0.00007 0.00007 2.00680 D12 -0.00912 -0.00001 0.00000 0.00013 0.00013 -0.00899 D13 2.08653 -0.00001 0.00000 0.00034 0.00034 2.08687 D14 -0.00966 -0.00001 0.00000 0.00016 0.00016 -0.00951 D15 -2.02553 -0.00002 0.00000 0.00022 0.00022 -2.02530 D16 -1.12237 0.00004 0.00000 -0.00011 -0.00011 -1.12248 D17 -3.06430 -0.00005 0.00000 -0.00040 -0.00040 -3.06470 D18 0.60742 0.00007 0.00000 0.00128 0.00128 0.60870 D19 1.64502 0.00000 0.00000 -0.00029 -0.00029 1.64473 D20 -0.29691 -0.00009 0.00000 -0.00059 -0.00058 -0.29750 D21 -2.90838 0.00002 0.00000 0.00110 0.00110 -2.90728 D22 -0.01698 0.00008 0.00000 0.00191 0.00191 -0.01507 D23 2.07757 0.00008 0.00000 0.00270 0.00270 2.08027 D24 -2.18921 0.00009 0.00000 0.00252 0.00252 -2.18669 D25 2.15160 0.00008 0.00000 0.00189 0.00189 2.15350 D26 -2.03703 0.00008 0.00000 0.00268 0.00268 -2.03435 D27 -0.02063 0.00009 0.00000 0.00250 0.00250 -0.01813 D28 -2.11608 0.00010 0.00000 0.00187 0.00187 -2.11420 D29 -0.02153 0.00010 0.00000 0.00266 0.00266 -0.01886 D30 1.99488 0.00011 0.00000 0.00248 0.00248 1.99736 D31 1.14043 -0.00011 0.00000 -0.00208 -0.00208 1.13835 D32 -1.62674 -0.00009 0.00000 -0.00213 -0.00213 -1.62887 D33 -0.59100 -0.00015 0.00000 -0.00334 -0.00334 -0.59434 D34 2.92501 -0.00012 0.00000 -0.00340 -0.00340 2.92161 D35 3.07850 0.00000 0.00000 -0.00149 -0.00149 3.07701 D36 0.31133 0.00002 0.00000 -0.00154 -0.00154 0.30979 D37 -1.12724 0.00007 0.00000 0.00093 0.00093 -1.12631 D38 0.60256 0.00011 0.00000 0.00198 0.00198 0.60453 D39 -3.06849 -0.00008 0.00000 -0.00032 -0.00032 -3.06881 D40 1.63987 0.00006 0.00000 0.00105 0.00105 1.64092 D41 -2.91351 0.00010 0.00000 0.00209 0.00209 -2.91142 D42 -0.30137 -0.00009 0.00000 -0.00020 -0.00020 -0.30158 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.004501 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-3.092348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868662 -2.247494 1.386993 2 6 0 -0.563829 -0.952957 1.760366 3 6 0 -0.646573 0.098992 0.868472 4 6 0 0.843310 -0.370281 -0.592498 5 6 0 1.385499 -1.552364 -0.126877 6 6 0 0.638244 -2.712452 -0.057714 7 1 0 -0.732530 -3.048700 2.089035 8 1 0 0.062586 -0.821072 2.625832 9 1 0 2.260229 -1.486451 0.496966 10 1 0 -0.104847 -2.895847 -0.811487 11 1 0 1.069711 -3.597240 0.371586 12 1 0 -1.649181 -2.409370 0.666813 13 1 0 -0.333476 1.079116 1.176343 14 1 0 -1.418344 0.088799 0.121347 15 1 0 0.105913 -0.411954 -1.372659 16 1 0 1.431540 0.528054 -0.578447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381361 0.000000 3 C 2.413334 1.381636 0.000000 4 C 3.220739 2.802770 2.138785 0.000000 5 C 2.802900 2.778643 2.801252 1.381337 0.000000 6 C 2.138721 2.801110 3.226885 2.411185 1.381658 7 H 1.073930 2.128056 3.377147 4.104609 3.411060 8 H 2.106330 1.076485 2.106593 3.342213 3.140429 9 H 3.340852 3.139442 3.331837 2.107231 1.076418 10 H 2.416007 3.255751 3.476318 2.706556 2.120087 11 H 2.571022 3.404320 4.105442 3.375497 2.128310 12 H 1.074278 2.120138 2.708831 3.457783 3.251721 13 H 3.375964 2.126844 1.073991 2.571842 3.402637 14 H 2.713351 2.121753 1.074212 2.415658 3.258307 15 H 3.454661 3.249167 2.418671 1.074311 2.118927 16 H 4.105795 3.412469 2.568312 1.073880 2.129361 6 7 8 9 10 6 C 0.000000 7 H 2.569166 0.000000 8 H 3.333184 2.425425 0.000000 9 H 2.107506 3.732547 3.131203 0.000000 10 H 1.074240 2.971595 4.018443 3.048283 0.000000 11 H 1.073923 2.549235 3.715243 2.426619 1.808646 12 H 2.418494 1.808786 3.048048 4.020462 2.192487 13 H 4.104037 4.246306 2.422519 3.710928 4.450176 14 H 3.479744 3.766435 3.048518 4.019253 3.391690 15 H 2.702730 4.431562 4.019600 3.048133 2.555202 16 H 3.376591 4.959015 3.736520 2.429294 3.760039 11 12 13 14 15 11 H 0.000000 12 H 2.981706 0.000000 13 H 4.948218 3.763008 0.000000 14 H 4.454202 2.567424 1.808503 0.000000 15 H 3.757305 3.351040 2.985592 2.192297 0.000000 16 H 4.248710 4.435085 2.549164 2.967237 1.808778 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 1.061331 1.211514 -0.184363 2 6 0 1.389535 0.010044 0.413055 3 6 0 1.076985 -1.201740 -0.172446 4 6 0 -1.061747 -1.210406 -0.184641 5 6 0 -1.389034 -0.010040 0.415440 6 6 0 -1.077331 1.200698 -0.172720 7 1 0 1.263605 2.132717 0.329248 8 1 0 1.567220 0.016512 1.474755 9 1 0 -1.563808 -0.016478 1.477554 10 1 0 -1.109037 1.279953 -1.243563 11 1 0 -1.285472 2.114777 0.351160 12 1 0 1.083413 1.280851 -1.256174 13 1 0 1.284920 -2.113453 0.355758 14 1 0 1.108464 -1.286415 -1.242852 15 1 0 -1.083759 -1.275090 -1.256776 16 1 0 -1.263977 -2.133798 0.324938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357345 3.7616839 2.3819843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8730800218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000029 0.000216 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602793959 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030618 -0.000008474 0.000145815 2 6 -0.000101500 0.000041611 -0.000040533 3 6 0.000082566 0.000103083 0.000160195 4 6 0.000129454 0.000075360 0.000050138 5 6 -0.000182201 -0.000054198 -0.000125868 6 6 0.000074633 -0.000030379 0.000091778 7 1 -0.000065291 -0.000003328 0.000015585 8 1 0.000000455 -0.000025693 -0.000093654 9 1 -0.000017693 -0.000006947 -0.000108350 10 1 0.000016271 -0.000014837 0.000003893 11 1 0.000032132 -0.000034530 -0.000066647 12 1 -0.000001309 0.000003546 0.000013570 13 1 -0.000158870 0.000077395 -0.000068969 14 1 -0.000004887 -0.000168291 0.000030446 15 1 0.000070443 0.000094408 -0.000045401 16 1 0.000095180 -0.000048726 0.000038004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182201 RMS 0.000078844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167269 RMS 0.000052434 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21492 0.00270 0.00917 0.01564 0.02187 Eigenvalues --- 0.02297 0.04140 0.04992 0.05309 0.06037 Eigenvalues --- 0.06287 0.06496 0.06607 0.06657 0.07266 Eigenvalues --- 0.07630 0.07907 0.08283 0.08349 0.08693 Eigenvalues --- 0.09882 0.10364 0.13712 0.14976 0.15010 Eigenvalues --- 0.15876 0.19264 0.23823 0.36028 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36092 Eigenvalues --- 0.36171 0.36368 0.37214 0.39383 0.39991 Eigenvalues --- 0.42501 0.467191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 1 0.59517 -0.55502 -0.18172 0.18062 0.17549 R5 D3 D4 D39 D20 1 -0.17014 0.13200 0.12860 -0.12314 0.12288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.17549 -0.00002 -0.21492 2 R2 -0.57944 -0.55502 0.00017 0.00270 3 R3 0.00417 -0.00142 -0.00015 0.00917 4 R4 0.00347 -0.00169 0.00000 0.01564 5 R5 -0.06471 -0.17014 0.00001 0.02187 6 R6 0.00000 0.01808 -0.00005 0.02297 7 R7 0.57947 0.59517 0.00001 0.04140 8 R8 -0.00417 -0.00368 0.00000 0.04992 9 R9 -0.00346 -0.00131 -0.00001 0.05309 10 R10 -0.06440 -0.18172 -0.00005 0.06037 11 R11 -0.00346 -0.00121 0.00000 0.06287 12 R12 -0.00417 -0.00390 -0.00002 0.06496 13 R13 0.06455 0.18062 -0.00001 0.06607 14 R14 0.00000 0.02235 -0.00001 0.06657 15 R15 0.00346 -0.00198 -0.00001 0.07266 16 R16 0.00418 -0.00211 -0.00005 0.07630 17 A1 0.10828 0.09917 0.00001 0.07907 18 A2 -0.04613 -0.02548 -0.00001 0.08283 19 A3 -0.02027 -0.03213 0.00002 0.08349 20 A4 0.04625 -0.00884 -0.00002 0.08693 21 A5 0.00877 0.04117 0.00003 0.09882 22 A6 -0.01828 -0.01068 0.00000 0.10364 23 A7 0.00072 -0.04775 0.00023 0.13712 24 A8 -0.01023 0.02755 0.00002 0.14976 25 A9 0.00948 0.01970 0.00004 0.15010 26 A10 -0.10826 -0.10364 0.00000 0.15876 27 A11 0.04600 0.04474 0.00000 0.19264 28 A12 0.02060 0.01872 0.00030 0.23823 29 A13 -0.04627 -0.03381 0.00000 0.36028 30 A14 -0.00871 -0.00234 0.00000 0.36030 31 A15 0.01829 0.00919 0.00000 0.36030 32 A16 -0.10814 -0.09355 0.00000 0.36054 33 A17 -0.00907 0.00709 -0.00001 0.36058 34 A18 -0.04599 -0.03867 0.00000 0.36058 35 A19 0.02035 0.01263 0.00000 0.36092 36 A20 0.04595 0.04346 -0.00003 0.36171 37 A21 0.01827 0.00878 -0.00001 0.36368 38 A22 -0.00072 -0.04800 -0.00015 0.37214 39 A23 0.01030 0.02618 0.00001 0.39383 40 A24 -0.00955 0.02421 0.00008 0.39991 41 A25 0.10809 0.09196 0.00003 0.42501 42 A26 0.00911 0.04946 -0.00001 0.46719 43 A27 0.04601 0.00172 0.000001000.00000 44 A28 -0.02070 -0.02878 0.000001000.00000 45 A29 -0.04587 -0.03217 0.000001000.00000 46 A30 -0.01832 -0.01287 0.000001000.00000 47 D1 0.05451 0.08553 0.000001000.00000 48 D2 0.05267 0.08214 0.000001000.00000 49 D3 0.16613 0.13200 0.000001000.00000 50 D4 0.16429 0.12860 0.000001000.00000 51 D5 -0.01390 -0.01204 0.000001000.00000 52 D6 -0.01574 -0.01543 0.000001000.00000 53 D7 -0.00067 -0.01220 0.000001000.00000 54 D8 0.00031 -0.01183 0.000001000.00000 55 D9 0.01152 -0.01012 0.000001000.00000 56 D10 -0.01215 -0.01972 0.000001000.00000 57 D11 -0.01117 -0.01935 0.000001000.00000 58 D12 0.00004 -0.01764 0.000001000.00000 59 D13 -0.00101 -0.01704 0.000001000.00000 60 D14 -0.00003 -0.01667 0.000001000.00000 61 D15 0.01118 -0.01496 0.000001000.00000 62 D16 0.05469 0.02461 0.000001000.00000 63 D17 0.16610 0.11788 0.000001000.00000 64 D18 -0.01382 -0.03417 0.000001000.00000 65 D19 0.05251 0.02960 0.000001000.00000 66 D20 0.16392 0.12288 0.000001000.00000 67 D21 -0.01600 -0.02918 0.000001000.00000 68 D22 0.00051 -0.00934 0.000001000.00000 69 D23 0.00092 -0.00984 0.000001000.00000 70 D24 0.01203 -0.00392 0.000001000.00000 71 D25 -0.01165 -0.01576 0.000001000.00000 72 D26 -0.01124 -0.01627 0.000001000.00000 73 D27 -0.00012 -0.01034 0.000001000.00000 74 D28 -0.00041 -0.01091 0.000001000.00000 75 D29 0.00000 -0.01141 0.000001000.00000 76 D30 0.01111 -0.00549 0.000001000.00000 77 D31 -0.05461 -0.01434 0.000001000.00000 78 D32 -0.05276 -0.02733 0.000001000.00000 79 D33 0.01376 0.02871 0.000001000.00000 80 D34 0.01560 0.01572 0.000001000.00000 81 D35 -0.16626 -0.10778 0.000001000.00000 82 D36 -0.16442 -0.12077 0.000001000.00000 83 D37 -0.05484 -0.07166 0.000001000.00000 84 D38 0.01359 0.03243 0.000001000.00000 85 D39 -0.16629 -0.12314 0.000001000.00000 86 D40 -0.05262 -0.05827 0.000001000.00000 87 D41 0.01581 0.04582 0.000001000.00000 88 D42 -0.16407 -0.10975 0.000001000.00000 RFO step: Lambda0=1.374233158D-09 Lambda=-1.38048729D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744124 RMS(Int)= 0.00002752 Iteration 2 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 0.00000 0.00000 0.00189 0.00190 2.61229 R2 4.04160 0.00012 0.00000 -0.01111 -0.01111 4.03049 R3 2.02943 0.00000 0.00000 0.00034 0.00034 2.02978 R4 2.03009 -0.00001 0.00000 0.00011 0.00011 2.03020 R5 2.61091 -0.00001 0.00000 0.00103 0.00103 2.61195 R6 2.03426 -0.00008 0.00000 -0.00043 -0.00043 2.03383 R7 4.04172 0.00015 0.00000 -0.00776 -0.00776 4.03396 R8 2.02955 0.00000 0.00000 0.00028 0.00028 2.02983 R9 2.02997 -0.00002 0.00000 0.00003 0.00003 2.02999 R10 2.61035 -0.00001 0.00000 0.00135 0.00135 2.61170 R11 2.03015 -0.00002 0.00000 -0.00012 -0.00012 2.03004 R12 2.02934 0.00001 0.00000 0.00043 0.00043 2.02977 R13 2.61095 0.00002 0.00000 0.00180 0.00180 2.61275 R14 2.03413 -0.00008 0.00000 -0.00023 -0.00023 2.03391 R15 2.03002 -0.00001 0.00000 0.00018 0.00018 2.03020 R16 2.02942 0.00001 0.00000 0.00038 0.00038 2.02980 A1 1.80373 -0.00001 0.00000 0.00269 0.00267 1.80641 A2 2.08805 0.00001 0.00000 0.00020 0.00019 2.08824 A3 2.07458 -0.00002 0.00000 -0.00156 -0.00157 2.07302 A4 1.76204 0.00006 0.00000 0.00246 0.00247 1.76451 A5 1.59711 -0.00001 0.00000 -0.00002 -0.00002 1.59709 A6 2.00195 -0.00001 0.00000 -0.00139 -0.00139 2.00056 A7 2.12448 0.00014 0.00000 -0.00170 -0.00171 2.12277 A8 2.04940 -0.00006 0.00000 0.00111 0.00111 2.05051 A9 2.04942 -0.00007 0.00000 0.00038 0.00038 2.04980 A10 1.80512 -0.00002 0.00000 0.00095 0.00093 1.80604 A11 2.08556 0.00003 0.00000 0.00164 0.00164 2.08720 A12 2.07691 -0.00005 0.00000 -0.00219 -0.00219 2.07471 A13 1.76498 0.00005 0.00000 -0.00178 -0.00177 1.76321 A14 1.59410 0.00000 0.00000 0.00359 0.00360 1.59770 A15 2.00147 0.00000 0.00000 -0.00094 -0.00094 2.00053 A16 1.80383 -0.00002 0.00000 0.00192 0.00188 1.80571 A17 1.59722 -0.00001 0.00000 0.00063 0.00063 1.59786 A18 1.76103 0.00008 0.00000 0.00145 0.00147 1.76250 A19 2.07260 -0.00002 0.00000 0.00214 0.00214 2.07474 A20 2.09030 -0.00001 0.00000 -0.00293 -0.00293 2.08737 A21 2.00196 -0.00001 0.00000 -0.00115 -0.00116 2.00080 A22 2.12129 0.00017 0.00000 0.00237 0.00236 2.12365 A23 2.05096 -0.00009 0.00000 -0.00168 -0.00168 2.04928 A24 2.05094 -0.00007 0.00000 -0.00105 -0.00105 2.04989 A25 1.80528 -0.00002 0.00000 0.00133 0.00130 1.80658 A26 1.59451 -0.00001 0.00000 0.00132 0.00132 1.59583 A27 1.76416 0.00008 0.00000 0.00177 0.00178 1.76594 A28 2.07412 0.00001 0.00000 -0.00001 -0.00001 2.07411 A29 2.08803 -0.00001 0.00000 -0.00097 -0.00097 2.08707 A30 2.00177 -0.00002 0.00000 -0.00129 -0.00129 2.00048 D1 1.13453 -0.00005 0.00000 -0.00617 -0.00619 1.12834 D2 -1.63268 -0.00003 0.00000 -0.00564 -0.00565 -1.63833 D3 3.07330 0.00002 0.00000 -0.00113 -0.00114 3.07216 D4 0.30610 0.00003 0.00000 -0.00060 -0.00060 0.30549 D5 -0.59863 -0.00002 0.00000 -0.00723 -0.00724 -0.60587 D6 2.91735 -0.00001 0.00000 -0.00670 -0.00670 2.91065 D7 -0.01049 0.00002 0.00000 0.00791 0.00791 -0.00258 D8 -2.10686 0.00002 0.00000 0.00731 0.00731 -2.09955 D9 2.16053 0.00003 0.00000 0.00812 0.00812 2.16865 D10 -2.18000 -0.00001 0.00000 0.00559 0.00558 -2.17442 D11 2.00680 -0.00001 0.00000 0.00499 0.00499 2.01179 D12 -0.00899 0.00000 0.00000 0.00580 0.00580 -0.00319 D13 2.08687 -0.00001 0.00000 0.00672 0.00672 2.09359 D14 -0.00951 0.00000 0.00000 0.00612 0.00612 -0.00338 D15 -2.02530 0.00001 0.00000 0.00693 0.00693 -2.01837 D16 -1.12248 0.00001 0.00000 -0.00378 -0.00378 -1.12626 D17 -3.06470 -0.00005 0.00000 -0.00302 -0.00301 -3.06771 D18 0.60870 -0.00001 0.00000 0.00034 0.00033 0.60903 D19 1.64473 0.00000 0.00000 -0.00417 -0.00417 1.64056 D20 -0.29750 -0.00006 0.00000 -0.00340 -0.00340 -0.30089 D21 -2.90728 -0.00002 0.00000 -0.00005 -0.00006 -2.90734 D22 -0.01507 0.00006 0.00000 0.01376 0.01376 -0.00131 D23 2.08027 0.00003 0.00000 0.01649 0.01649 2.09676 D24 -2.18669 0.00004 0.00000 0.01562 0.01562 -2.17107 D25 2.15350 0.00010 0.00000 0.01519 0.01519 2.16869 D26 -2.03435 0.00008 0.00000 0.01792 0.01792 -2.01643 D27 -0.01813 0.00008 0.00000 0.01706 0.01706 -0.00107 D28 -2.11420 0.00011 0.00000 0.01484 0.01484 -2.09937 D29 -0.01886 0.00009 0.00000 0.01757 0.01757 -0.00130 D30 1.99736 0.00009 0.00000 0.01670 0.01670 2.01406 D31 1.13835 -0.00008 0.00000 -0.01140 -0.01140 1.12695 D32 -1.62887 -0.00008 0.00000 -0.01004 -0.01005 -1.63892 D33 -0.59434 -0.00005 0.00000 -0.01399 -0.01399 -0.60833 D34 2.92161 -0.00006 0.00000 -0.01264 -0.01263 2.90898 D35 3.07701 0.00001 0.00000 -0.00964 -0.00965 3.06736 D36 0.30979 0.00000 0.00000 -0.00829 -0.00829 0.30150 D37 -1.12631 0.00004 0.00000 0.00081 0.00082 -1.12549 D38 0.60453 0.00001 0.00000 0.00317 0.00317 0.60770 D39 -3.06881 -0.00003 0.00000 -0.00186 -0.00185 -3.07066 D40 1.64092 0.00004 0.00000 -0.00067 -0.00067 1.64025 D41 -2.91142 0.00002 0.00000 0.00169 0.00168 -2.90974 D42 -0.30158 -0.00003 0.00000 -0.00334 -0.00334 -0.30492 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.026237 0.001800 NO RMS Displacement 0.007438 0.001200 NO Predicted change in Energy=-6.951377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863523 -2.249028 1.389642 2 6 0 -0.563005 -0.951617 1.760239 3 6 0 -0.648796 0.096648 0.863462 4 6 0 0.846068 -0.366862 -0.588225 5 6 0 1.383918 -1.554007 -0.128372 6 6 0 0.632501 -2.712477 -0.058167 7 1 0 -0.724694 -3.048362 2.093566 8 1 0 0.062218 -0.814335 2.625443 9 1 0 2.260895 -1.493063 0.492607 10 1 0 -0.113027 -2.892934 -0.810380 11 1 0 1.064596 -3.599887 0.365551 12 1 0 -1.647558 -2.413999 0.673910 13 1 0 -0.342507 1.080501 1.166772 14 1 0 -1.420829 0.078577 0.116736 15 1 0 0.114420 -0.398879 -1.374150 16 1 0 1.438912 0.528504 -0.564563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382364 0.000000 3 C 2.413540 1.382182 0.000000 4 C 3.221368 2.800483 2.134679 0.000000 5 C 2.799715 2.778530 2.800058 1.382050 0.000000 6 C 2.132844 2.799368 3.222159 2.414225 1.382609 7 H 1.074112 2.129223 3.377870 4.104844 3.408276 8 H 2.107735 1.076257 2.107133 3.338011 3.142849 9 H 3.337385 3.142366 3.336318 2.106719 1.076298 10 H 2.412044 3.252580 3.467910 2.711136 2.121015 11 H 2.567338 3.406989 4.104631 3.377853 2.128743 12 H 1.074336 2.120124 2.708654 3.464380 3.251629 13 H 3.377410 2.128456 1.074140 2.566629 3.405668 14 H 2.710835 2.120911 1.074226 2.415411 3.254538 15 H 3.466695 3.254046 2.415565 1.074249 2.120828 16 H 4.103025 3.406337 2.565985 1.074107 2.128413 6 7 8 9 10 6 C 0.000000 7 H 2.566077 0.000000 8 H 3.336155 2.427551 0.000000 9 H 2.107603 3.727702 3.137490 0.000000 10 H 1.074338 2.971733 4.019474 3.048429 0.000000 11 H 1.074122 2.547896 3.724403 2.426104 1.808146 12 H 2.413234 1.808180 3.048072 4.019577 2.187986 13 H 4.103388 4.248826 2.425269 3.722288 4.444095 14 H 3.469401 3.764334 3.048005 4.020750 3.376355 15 H 2.711633 4.443977 4.021452 3.047848 2.567077 16 H 3.377972 4.953869 3.724868 2.424871 3.764994 11 12 13 14 15 11 H 0.000000 12 H 2.976104 0.000000 13 H 4.952567 3.762659 0.000000 14 H 4.446386 2.564135 1.808095 0.000000 15 H 3.765082 3.370435 2.975505 2.192646 0.000000 16 H 4.248392 4.440545 2.544734 2.974008 1.808245 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 1.065494 1.207453 -0.179004 2 6 0 1.389152 0.001317 0.413796 3 6 0 1.068298 -1.206085 -0.177527 4 6 0 -1.066380 -1.207568 -0.179221 5 6 0 -1.389377 -0.001412 0.413166 6 6 0 -1.067349 1.206656 -0.177154 7 1 0 1.272368 2.125981 0.337935 8 1 0 1.568672 0.001753 1.474976 9 1 0 -1.568814 -0.002843 1.474400 10 1 0 -1.095203 1.283688 -1.248365 11 1 0 -1.275522 2.123124 0.342932 12 1 0 1.092780 1.280877 -1.250480 13 1 0 1.273928 -2.122842 0.343096 14 1 0 1.098104 -1.283251 -1.248564 15 1 0 -1.094542 -1.283387 -1.250421 16 1 0 -1.270803 -2.125265 0.340153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5319085 3.7699499 2.3834794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9025527007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000003 0.000126 0.002637 Ang= -0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602793220 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099899 0.000405284 0.000260508 2 6 -0.000380856 0.000154591 -0.000452351 3 6 -0.000238355 -0.000219531 0.000866591 4 6 0.000611033 -0.000520772 -0.000102674 5 6 -0.000418822 -0.000022284 -0.000328578 6 6 0.000431346 0.000433839 -0.000262485 7 1 -0.000006432 0.000155116 0.000023502 8 1 0.000178055 -0.000079966 -0.000036133 9 1 -0.000047568 -0.000025000 0.000159071 10 1 0.000087716 0.000069372 -0.000042756 11 1 -0.000000202 0.000098249 -0.000032149 12 1 0.000010046 0.000015467 0.000020054 13 1 -0.000119775 -0.000098385 0.000062395 14 1 0.000076646 -0.000157773 -0.000125648 15 1 -0.000136233 -0.000063566 0.000101764 16 1 0.000053300 -0.000144641 -0.000111111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866591 RMS 0.000254761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736392 RMS 0.000167739 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21325 0.00297 0.00912 0.01635 0.02109 Eigenvalues --- 0.02456 0.04148 0.05252 0.05321 0.06186 Eigenvalues --- 0.06290 0.06375 0.06603 0.06694 0.07142 Eigenvalues --- 0.07488 0.07908 0.08288 0.08334 0.08682 Eigenvalues --- 0.09896 0.10389 0.11939 0.14969 0.14988 Eigenvalues --- 0.15904 0.19284 0.22334 0.36027 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36103 Eigenvalues --- 0.36175 0.36368 0.36968 0.39398 0.39963 Eigenvalues --- 0.42475 0.471191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.58365 -0.56644 0.18247 -0.18011 0.17683 R5 D4 D3 D39 D20 1 -0.16869 0.13413 0.13321 -0.12325 0.11566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17683 0.00015 -0.21325 2 R2 -0.57924 -0.56644 0.00006 0.00297 3 R3 0.00418 -0.00109 -0.00013 0.00912 4 R4 0.00347 -0.00158 0.00046 0.01635 5 R5 -0.06448 -0.16869 0.00001 0.02109 6 R6 0.00000 0.01751 0.00003 0.02456 7 R7 0.57991 0.58365 0.00001 0.04148 8 R8 -0.00417 -0.00352 -0.00008 0.05252 9 R9 -0.00346 -0.00144 0.00004 0.05321 10 R10 -0.06450 -0.18011 -0.00007 0.06186 11 R11 -0.00346 -0.00134 -0.00001 0.06290 12 R12 -0.00416 -0.00364 -0.00005 0.06375 13 R13 0.06460 0.18247 0.00003 0.06603 14 R14 0.00000 0.02191 0.00001 0.06694 15 R15 0.00347 -0.00173 -0.00004 0.07142 16 R16 0.00418 -0.00177 -0.00007 0.07488 17 A1 0.10788 0.09959 -0.00003 0.07908 18 A2 -0.04635 -0.02499 0.00000 0.08288 19 A3 -0.02080 -0.03452 -0.00003 0.08334 20 A4 0.04620 -0.00870 -0.00002 0.08682 21 A5 0.00926 0.04662 -0.00002 0.09896 22 A6 -0.01851 -0.01266 0.00010 0.10389 23 A7 0.00014 -0.05063 0.00050 0.11939 24 A8 -0.00990 0.02809 -0.00002 0.14969 25 A9 0.00981 0.02053 -0.00006 0.14988 26 A10 -0.10839 -0.10285 -0.00004 0.15904 27 A11 0.04615 0.04625 0.00003 0.19284 28 A12 0.02080 0.01529 -0.00007 0.22334 29 A13 -0.04624 -0.03328 0.00001 0.36027 30 A14 -0.00860 0.00260 -0.00001 0.36030 31 A15 0.01847 0.00829 0.00001 0.36030 32 A16 -0.10842 -0.09315 -0.00002 0.36054 33 A17 -0.00859 0.01308 0.00000 0.36058 34 A18 -0.04625 -0.03713 0.00000 0.36058 35 A19 0.02071 0.00993 -0.00014 0.36103 36 A20 0.04613 0.04373 -0.00004 0.36175 37 A21 0.01843 0.00766 0.00001 0.36368 38 A22 -0.00003 -0.04838 0.00005 0.36968 39 A23 0.00989 0.02560 -0.00016 0.39398 40 A24 -0.00975 0.02390 -0.00010 0.39963 41 A25 0.10794 0.09216 0.00016 0.42475 42 A26 0.00908 0.05572 -0.00136 0.47119 43 A27 0.04630 0.00189 0.000001000.00000 44 A28 -0.02074 -0.03029 0.000001000.00000 45 A29 -0.04646 -0.03267 0.000001000.00000 46 A30 -0.01850 -0.01489 0.000001000.00000 47 D1 0.05507 0.08583 0.000001000.00000 48 D2 0.05292 0.08676 0.000001000.00000 49 D3 0.16647 0.13321 0.000001000.00000 50 D4 0.16432 0.13413 0.000001000.00000 51 D5 -0.01331 -0.01743 0.000001000.00000 52 D6 -0.01546 -0.01651 0.000001000.00000 53 D7 -0.00011 -0.01152 0.000001000.00000 54 D8 0.00066 -0.01177 0.000001000.00000 55 D9 0.01192 -0.00958 0.000001000.00000 56 D10 -0.01200 -0.02031 0.000001000.00000 57 D11 -0.01123 -0.02056 0.000001000.00000 58 D12 0.00003 -0.01836 0.000001000.00000 59 D13 -0.00078 -0.01696 0.000001000.00000 60 D14 -0.00001 -0.01722 0.000001000.00000 61 D15 0.01125 -0.01502 0.000001000.00000 62 D16 0.05403 0.02345 0.000001000.00000 63 D17 0.16569 0.11502 0.000001000.00000 64 D18 -0.01414 -0.02992 0.000001000.00000 65 D19 0.05215 0.02408 0.000001000.00000 66 D20 0.16381 0.11566 0.000001000.00000 67 D21 -0.01602 -0.02929 0.000001000.00000 68 D22 0.00014 -0.00798 0.000001000.00000 69 D23 0.00070 -0.00970 0.000001000.00000 70 D24 0.01199 -0.00341 0.000001000.00000 71 D25 -0.01184 -0.01215 0.000001000.00000 72 D26 -0.01128 -0.01386 0.000001000.00000 73 D27 0.00001 -0.00758 0.000001000.00000 74 D28 -0.00052 -0.00713 0.000001000.00000 75 D29 0.00004 -0.00885 0.000001000.00000 76 D30 0.01133 -0.00256 0.000001000.00000 77 D31 -0.05404 -0.01455 0.000001000.00000 78 D32 -0.05239 -0.02370 0.000001000.00000 79 D33 0.01418 0.02234 0.000001000.00000 80 D34 0.01582 0.01320 0.000001000.00000 81 D35 -0.16572 -0.10532 0.000001000.00000 82 D36 -0.16408 -0.11446 0.000001000.00000 83 D37 -0.05498 -0.07171 0.000001000.00000 84 D38 0.01338 0.03951 0.000001000.00000 85 D39 -0.16636 -0.12325 0.000001000.00000 86 D40 -0.05260 -0.06222 0.000001000.00000 87 D41 0.01576 0.04899 0.000001000.00000 88 D42 -0.16398 -0.11376 0.000001000.00000 RFO step: Lambda0=1.114304086D-07 Lambda=-2.28566095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338174 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61229 -0.00054 0.00000 -0.00225 -0.00225 2.61004 R2 4.03049 0.00033 0.00000 0.01443 0.01443 4.04492 R3 2.02978 -0.00010 0.00000 -0.00054 -0.00054 2.02924 R4 2.03020 -0.00002 0.00000 -0.00020 -0.00020 2.03000 R5 2.61195 -0.00074 0.00000 -0.00258 -0.00258 2.60937 R6 2.03383 0.00006 0.00000 0.00019 0.00019 2.03402 R7 4.03396 0.00053 0.00000 0.01456 0.01456 4.04852 R8 2.02983 -0.00011 0.00000 -0.00059 -0.00059 2.02924 R9 2.02999 0.00003 0.00000 -0.00005 -0.00005 2.02995 R10 2.61170 -0.00067 0.00000 -0.00223 -0.00223 2.60946 R11 2.03004 0.00002 0.00000 -0.00014 -0.00014 2.02989 R12 2.02977 -0.00009 0.00000 -0.00046 -0.00046 2.02931 R13 2.61275 -0.00071 0.00000 -0.00309 -0.00309 2.60966 R14 2.03391 0.00005 0.00000 0.00032 0.00032 2.03423 R15 2.03020 -0.00004 0.00000 -0.00029 -0.00029 2.02991 R16 2.02980 -0.00009 0.00000 -0.00043 -0.00043 2.02937 A1 1.80641 0.00004 0.00000 -0.00203 -0.00204 1.80437 A2 2.08824 -0.00006 0.00000 0.00075 0.00075 2.08898 A3 2.07302 -0.00001 0.00000 0.00039 0.00038 2.07340 A4 1.76451 0.00003 0.00000 -0.00118 -0.00118 1.76333 A5 1.59709 -0.00001 0.00000 -0.00179 -0.00179 1.59530 A6 2.00056 0.00004 0.00000 0.00147 0.00147 2.00203 A7 2.12277 -0.00013 0.00000 -0.00071 -0.00072 2.12206 A8 2.05051 0.00001 0.00000 0.00068 0.00068 2.05119 A9 2.04980 0.00009 0.00000 0.00138 0.00138 2.05119 A10 1.80604 0.00002 0.00000 -0.00251 -0.00251 1.80353 A11 2.08720 -0.00003 0.00000 0.00233 0.00232 2.08952 A12 2.07471 -0.00003 0.00000 -0.00098 -0.00099 2.07372 A13 1.76321 0.00008 0.00000 -0.00036 -0.00035 1.76286 A14 1.59770 -0.00011 0.00000 -0.00347 -0.00347 1.59423 A15 2.00053 0.00006 0.00000 0.00184 0.00184 2.00236 A16 1.80571 0.00003 0.00000 -0.00195 -0.00195 1.80376 A17 1.59786 -0.00008 0.00000 -0.00410 -0.00410 1.59376 A18 1.76250 0.00008 0.00000 0.00075 0.00075 1.76325 A19 2.07474 -0.00002 0.00000 0.00144 0.00143 2.07617 A20 2.08737 -0.00004 0.00000 -0.00014 -0.00014 2.08723 A21 2.00080 0.00004 0.00000 0.00144 0.00144 2.00224 A22 2.12365 -0.00013 0.00000 0.00137 0.00137 2.12501 A23 2.04928 0.00010 0.00000 0.00058 0.00058 2.04986 A24 2.04989 0.00002 0.00000 -0.00053 -0.00053 2.04936 A25 1.80658 0.00008 0.00000 -0.00232 -0.00232 1.80427 A26 1.59583 0.00003 0.00000 -0.00099 -0.00099 1.59485 A27 1.76594 -0.00002 0.00000 -0.00155 -0.00155 1.76439 A28 2.07411 -0.00004 0.00000 0.00116 0.00116 2.07527 A29 2.08707 -0.00005 0.00000 -0.00003 -0.00004 2.08703 A30 2.00048 0.00004 0.00000 0.00148 0.00148 2.00196 D1 1.12834 -0.00002 0.00000 0.00448 0.00448 1.13282 D2 -1.63833 0.00002 0.00000 0.00011 0.00011 -1.63822 D3 3.07216 0.00003 0.00000 0.00194 0.00194 3.07410 D4 0.30549 0.00007 0.00000 -0.00243 -0.00243 0.30306 D5 -0.60587 -0.00003 0.00000 0.00769 0.00770 -0.59817 D6 2.91065 0.00001 0.00000 0.00332 0.00333 2.91397 D7 -0.00258 0.00001 0.00000 0.00139 0.00139 -0.00119 D8 -2.09955 0.00003 0.00000 0.00086 0.00086 -2.09869 D9 2.16865 -0.00001 0.00000 -0.00024 -0.00024 2.16841 D10 -2.17442 0.00005 0.00000 0.00189 0.00189 -2.17253 D11 2.01179 0.00007 0.00000 0.00136 0.00136 2.01315 D12 -0.00319 0.00002 0.00000 0.00025 0.00025 -0.00294 D13 2.09359 0.00001 0.00000 0.00093 0.00093 2.09452 D14 -0.00338 0.00003 0.00000 0.00040 0.00040 -0.00298 D15 -2.01837 -0.00002 0.00000 -0.00070 -0.00070 -2.01907 D16 -1.12626 0.00005 0.00000 -0.00710 -0.00710 -1.13336 D17 -3.06771 -0.00006 0.00000 -0.00601 -0.00600 -3.07371 D18 0.60903 -0.00008 0.00000 -0.01305 -0.01305 0.59598 D19 1.64056 -0.00001 0.00000 -0.00287 -0.00287 1.63768 D20 -0.30089 -0.00011 0.00000 -0.00178 -0.00177 -0.30267 D21 -2.90734 -0.00014 0.00000 -0.00883 -0.00883 -2.91616 D22 -0.00131 -0.00001 0.00000 0.00447 0.00448 0.00316 D23 2.09676 -0.00005 0.00000 0.00445 0.00445 2.10121 D24 -2.17107 -0.00001 0.00000 0.00509 0.00509 -2.16598 D25 2.16869 0.00001 0.00000 0.00589 0.00589 2.17457 D26 -2.01643 -0.00003 0.00000 0.00586 0.00586 -2.01057 D27 -0.00107 0.00000 0.00000 0.00650 0.00650 0.00543 D28 -2.09937 0.00005 0.00000 0.00694 0.00694 -2.09243 D29 -0.00130 0.00001 0.00000 0.00691 0.00691 0.00562 D30 2.01406 0.00004 0.00000 0.00755 0.00755 2.02161 D31 1.12695 0.00000 0.00000 0.00174 0.00175 1.12870 D32 -1.63892 0.00003 0.00000 -0.00239 -0.00239 -1.64131 D33 -0.60833 0.00008 0.00000 0.00731 0.00731 -0.60102 D34 2.90898 0.00012 0.00000 0.00317 0.00318 2.91216 D35 3.06736 0.00010 0.00000 0.00124 0.00124 3.06861 D36 0.30150 0.00013 0.00000 -0.00289 -0.00289 0.29860 D37 -1.12549 0.00000 0.00000 -0.00442 -0.00442 -1.12991 D38 0.60770 0.00007 0.00000 -0.00659 -0.00659 0.60111 D39 -3.07066 -0.00001 0.00000 -0.00084 -0.00084 -3.07150 D40 1.64025 -0.00002 0.00000 -0.00006 -0.00005 1.64020 D41 -2.90974 0.00005 0.00000 -0.00223 -0.00223 -2.91197 D42 -0.30492 -0.00003 0.00000 0.00352 0.00352 -0.30140 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.013990 0.001800 NO RMS Displacement 0.003383 0.001200 NO Predicted change in Energy=-1.138613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865634 -2.246830 1.392801 2 6 0 -0.562148 -0.950844 1.761517 3 6 0 -0.652641 0.095991 0.865631 4 6 0 0.849755 -0.367730 -0.589557 5 6 0 1.384277 -1.554655 -0.128804 6 6 0 0.633998 -2.712108 -0.061940 7 1 0 -0.725249 -3.046488 2.095610 8 1 0 0.064958 -0.813383 2.625455 9 1 0 2.261204 -1.495735 0.492736 10 1 0 -0.113023 -2.890723 -0.812892 11 1 0 1.065095 -3.599492 0.362276 12 1 0 -1.649085 -2.411030 0.676413 13 1 0 -0.349810 1.081469 1.166017 14 1 0 -1.421953 0.071174 0.116331 15 1 0 0.116230 -0.397447 -1.373716 16 1 0 1.443620 0.526611 -0.563807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381172 0.000000 3 C 2.410827 1.380819 0.000000 4 C 3.225418 2.803755 2.142383 0.000000 5 C 2.802942 2.779652 2.804027 1.380869 0.000000 6 C 2.140479 2.803179 3.225097 2.412684 1.380973 7 H 1.073826 2.128367 3.375396 4.106886 3.409352 8 H 2.107180 1.076358 2.106867 3.339284 3.142615 9 H 3.339368 3.142933 3.341128 2.106168 1.076468 10 H 2.417872 3.254601 3.468298 2.709671 2.120132 11 H 2.572817 3.408978 4.106163 3.375892 2.127062 12 H 1.074229 2.119204 2.704414 3.467270 3.253158 13 H 3.375660 2.128380 1.073827 2.573164 3.410685 14 H 2.704073 2.119062 1.074201 2.419002 3.252436 15 H 3.469567 3.255170 2.418537 1.074173 2.120585 16 H 4.105234 3.407801 2.573527 1.073864 2.127069 6 7 8 9 10 6 C 0.000000 7 H 2.571845 0.000000 8 H 3.339320 2.427328 0.000000 9 H 2.105951 3.727324 3.136494 0.000000 10 H 1.074185 2.976318 4.021101 3.047558 0.000000 11 H 1.073896 2.552565 3.726212 2.423528 1.808684 12 H 2.418322 1.808701 3.047816 4.020182 2.192629 13 H 4.106944 4.247956 2.427438 3.729971 4.444149 14 H 3.464878 3.758026 3.047794 4.020265 3.368915 15 H 2.710442 4.445417 4.021070 3.048080 2.565834 16 H 3.375895 4.954143 3.723935 2.423760 3.763423 11 12 13 14 15 11 H 0.000000 12 H 2.979580 0.000000 13 H 4.955739 3.758374 0.000000 14 H 4.440685 2.554725 1.808875 0.000000 15 H 3.763921 3.372519 2.975673 2.192225 0.000000 16 H 4.245661 4.442151 2.552754 2.980188 1.808812 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 1.070113 1.205792 -0.178121 2 6 0 1.389518 0.000160 0.415232 3 6 0 1.071661 -1.205034 -0.179021 4 6 0 -1.070721 -1.206708 -0.177840 5 6 0 -1.390133 -0.000161 0.412940 6 6 0 -1.070366 1.205976 -0.178727 7 1 0 1.275521 2.124111 0.339180 8 1 0 1.566906 -0.000194 1.476872 9 1 0 -1.569587 0.000505 1.474345 10 1 0 -1.095887 1.281725 -1.249934 11 1 0 -1.277043 2.122677 0.341079 12 1 0 1.096740 1.278343 -1.249566 13 1 0 1.277638 -2.123844 0.337183 14 1 0 1.096299 -1.276381 -1.250567 15 1 0 -1.095913 -1.284109 -1.248924 16 1 0 -1.275108 -2.122983 0.343552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377824 3.7561834 2.3800715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8433024720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000064 0.000251 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799795 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214326 -0.000518436 -0.000241777 2 6 -0.000108426 0.000254729 0.000178541 3 6 0.000027701 0.000214274 -0.000034924 4 6 0.000090707 0.000237696 -0.000024960 5 6 0.000454827 0.000302683 -0.000024005 6 6 -0.000448509 -0.000470849 0.000242031 7 1 -0.000016149 -0.000034926 0.000066770 8 1 0.000013985 -0.000013607 -0.000046125 9 1 -0.000109086 0.000065238 0.000047177 10 1 -0.000011558 0.000002579 -0.000046372 11 1 -0.000057250 -0.000098513 -0.000042165 12 1 -0.000030346 -0.000075954 0.000030159 13 1 0.000015217 0.000039256 0.000034201 14 1 -0.000006098 0.000086174 -0.000018958 15 1 -0.000027251 -0.000061528 0.000014172 16 1 -0.000002087 0.000071184 -0.000133764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518436 RMS 0.000174724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718626 RMS 0.000116368 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21246 0.00289 0.01127 0.01551 0.02059 Eigenvalues --- 0.02317 0.04136 0.05210 0.05316 0.06086 Eigenvalues --- 0.06293 0.06334 0.06597 0.06671 0.07120 Eigenvalues --- 0.07494 0.07908 0.08286 0.08332 0.08687 Eigenvalues --- 0.09884 0.10358 0.11969 0.14994 0.15006 Eigenvalues --- 0.15867 0.19263 0.22480 0.36027 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36104 Eigenvalues --- 0.36173 0.36368 0.36996 0.39423 0.39989 Eigenvalues --- 0.42470 0.476581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.60613 -0.54620 0.18158 -0.18095 0.17591 R5 D3 D36 D4 D39 1 -0.16968 0.13591 -0.12622 0.12520 -0.12222 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 0.17591 0.00028 -0.21246 2 R2 -0.57919 -0.54620 -0.00003 0.00289 3 R3 0.00418 -0.00117 -0.00011 0.01127 4 R4 0.00347 -0.00160 -0.00008 0.01551 5 R5 -0.06446 -0.16968 -0.00009 0.02059 6 R6 0.00000 0.01724 -0.00009 0.02317 7 R7 0.57967 0.60613 -0.00001 0.04136 8 R8 -0.00417 -0.00359 -0.00007 0.05210 9 R9 -0.00346 -0.00140 0.00004 0.05316 10 R10 -0.06462 -0.18095 -0.00001 0.06086 11 R11 -0.00346 -0.00148 -0.00003 0.06293 12 R12 -0.00416 -0.00360 -0.00001 0.06334 13 R13 0.06467 0.18158 -0.00002 0.06597 14 R14 0.00000 0.02167 0.00002 0.06671 15 R15 0.00347 -0.00183 -0.00007 0.07120 16 R16 0.00418 -0.00178 -0.00005 0.07494 17 A1 0.10796 0.09851 -0.00004 0.07908 18 A2 -0.04592 -0.02438 0.00002 0.08286 19 A3 -0.02053 -0.03400 0.00005 0.08332 20 A4 0.04599 -0.00711 0.00003 0.08687 21 A5 0.00930 0.04393 -0.00005 0.09884 22 A6 -0.01829 -0.01195 -0.00003 0.10358 23 A7 -0.00003 -0.04722 0.00008 0.11969 24 A8 -0.00994 0.02819 0.00006 0.14994 25 A9 0.00999 0.02089 -0.00004 0.15006 26 A10 -0.10835 -0.10489 -0.00001 0.15867 27 A11 0.04585 0.04711 0.00003 0.19263 28 A12 0.02026 0.01407 0.00022 0.22480 29 A13 -0.04594 -0.02979 0.00000 0.36027 30 A14 -0.00884 -0.00013 -0.00001 0.36030 31 A15 0.01817 0.00835 -0.00001 0.36030 32 A16 -0.10847 -0.09433 0.00000 0.36054 33 A17 -0.00859 0.00835 0.00001 0.36058 34 A18 -0.04615 -0.03345 0.00001 0.36058 35 A19 0.02023 0.01221 0.00007 0.36104 36 A20 0.04592 0.04180 0.00007 0.36173 37 A21 0.01814 0.00778 0.00002 0.36368 38 A22 0.00010 -0.04193 -0.00004 0.36996 39 A23 0.00989 0.02419 0.00005 0.39423 40 A24 -0.00989 0.02240 0.00033 0.39989 41 A25 0.10814 0.09166 0.00005 0.42470 42 A26 0.00889 0.05162 0.00093 0.47658 43 A27 0.04627 0.00322 0.000001000.00000 44 A28 -0.02036 -0.02745 0.000001000.00000 45 A29 -0.04616 -0.03387 0.000001000.00000 46 A30 -0.01828 -0.01403 0.000001000.00000 47 D1 0.05515 0.08704 0.000001000.00000 48 D2 0.05305 0.07632 0.000001000.00000 49 D3 0.16657 0.13591 0.000001000.00000 50 D4 0.16448 0.12520 0.000001000.00000 51 D5 -0.01339 -0.01257 0.000001000.00000 52 D6 -0.01549 -0.02329 0.000001000.00000 53 D7 0.00008 -0.01134 0.000001000.00000 54 D8 0.00074 -0.01291 0.000001000.00000 55 D9 0.01190 -0.01071 0.000001000.00000 56 D10 -0.01179 -0.02079 0.000001000.00000 57 D11 -0.01113 -0.02236 0.000001000.00000 58 D12 0.00003 -0.02016 0.000001000.00000 59 D13 -0.00068 -0.01768 0.000001000.00000 60 D14 -0.00001 -0.01925 0.000001000.00000 61 D15 0.01114 -0.01705 0.000001000.00000 62 D16 0.05429 0.02080 0.000001000.00000 63 D17 0.16601 0.10937 0.000001000.00000 64 D18 -0.01402 -0.03715 0.000001000.00000 65 D19 0.05235 0.03299 0.000001000.00000 66 D20 0.16407 0.12156 0.000001000.00000 67 D21 -0.01596 -0.02495 0.000001000.00000 68 D22 0.00007 -0.00335 0.000001000.00000 69 D23 0.00079 -0.00377 0.000001000.00000 70 D24 0.01198 0.00215 0.000001000.00000 71 D25 -0.01184 -0.00571 0.000001000.00000 72 D26 -0.01113 -0.00614 0.000001000.00000 73 D27 0.00006 -0.00022 0.000001000.00000 74 D28 -0.00067 -0.00071 0.000001000.00000 75 D29 0.00005 -0.00114 0.000001000.00000 76 D30 0.01123 0.00478 0.000001000.00000 77 D31 -0.05430 -0.01885 0.000001000.00000 78 D32 -0.05258 -0.03834 0.000001000.00000 79 D33 0.01416 0.02365 0.000001000.00000 80 D34 0.01588 0.00416 0.000001000.00000 81 D35 -0.16593 -0.10674 0.000001000.00000 82 D36 -0.16421 -0.12622 0.000001000.00000 83 D37 -0.05489 -0.07004 0.000001000.00000 84 D38 0.01360 0.03706 0.000001000.00000 85 D39 -0.16635 -0.12222 0.000001000.00000 86 D40 -0.05261 -0.05020 0.000001000.00000 87 D41 0.01589 0.05691 0.000001000.00000 88 D42 -0.16407 -0.10237 0.000001000.00000 RFO step: Lambda0=3.679653591D-07 Lambda=-5.19404232D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163075 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61004 0.00054 0.00000 0.00084 0.00084 2.61088 R2 4.04492 -0.00021 0.00000 -0.00169 -0.00169 4.04323 R3 2.02924 0.00007 0.00000 0.00020 0.00020 2.02944 R4 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R5 2.60937 0.00030 0.00000 0.00102 0.00102 2.61039 R6 2.03402 -0.00003 0.00000 -0.00001 -0.00001 2.03401 R7 4.04852 0.00010 0.00000 -0.00253 -0.00253 4.04599 R8 2.02924 0.00005 0.00000 0.00019 0.00019 2.02943 R9 2.02995 0.00002 0.00000 0.00002 0.00002 2.02996 R10 2.60946 0.00025 0.00000 0.00089 0.00089 2.61036 R11 2.02989 0.00001 0.00000 0.00005 0.00005 2.02995 R12 2.02931 0.00005 0.00000 0.00013 0.00013 2.02944 R13 2.60966 0.00072 0.00000 0.00134 0.00134 2.61101 R14 2.03423 -0.00006 0.00000 -0.00015 -0.00015 2.03408 R15 2.02991 0.00004 0.00000 0.00011 0.00011 2.03003 R16 2.02937 0.00004 0.00000 0.00011 0.00011 2.02948 A1 1.80437 -0.00001 0.00000 0.00011 0.00011 1.80447 A2 2.08898 0.00000 0.00000 -0.00056 -0.00056 2.08842 A3 2.07340 0.00001 0.00000 0.00068 0.00068 2.07408 A4 1.76333 0.00004 0.00000 0.00002 0.00002 1.76335 A5 1.59530 0.00000 0.00000 0.00022 0.00022 1.59552 A6 2.00203 -0.00003 0.00000 -0.00026 -0.00026 2.00176 A7 2.12206 0.00019 0.00000 0.00142 0.00142 2.12348 A8 2.05119 -0.00010 0.00000 -0.00092 -0.00091 2.05027 A9 2.05119 -0.00010 0.00000 -0.00088 -0.00088 2.05031 A10 1.80353 -0.00004 0.00000 0.00054 0.00053 1.80406 A11 2.08952 0.00002 0.00000 -0.00107 -0.00107 2.08846 A12 2.07372 0.00001 0.00000 0.00110 0.00110 2.07482 A13 1.76286 0.00003 0.00000 0.00035 0.00035 1.76321 A14 1.59423 0.00001 0.00000 0.00002 0.00002 1.59425 A15 2.00236 -0.00003 0.00000 -0.00045 -0.00045 2.00191 A16 1.80376 -0.00007 0.00000 0.00025 0.00025 1.80402 A17 1.59376 0.00001 0.00000 0.00039 0.00039 1.59414 A18 1.76325 0.00006 0.00000 -0.00014 -0.00014 1.76311 A19 2.07617 -0.00001 0.00000 -0.00082 -0.00082 2.07535 A20 2.08723 0.00003 0.00000 0.00080 0.00080 2.08803 A21 2.00224 -0.00002 0.00000 -0.00028 -0.00028 2.00196 A22 2.12501 0.00015 0.00000 -0.00061 -0.00061 2.12440 A23 2.04986 -0.00012 0.00000 -0.00009 -0.00010 2.04976 A24 2.04936 -0.00004 0.00000 0.00036 0.00036 2.04973 A25 1.80427 -0.00003 0.00000 0.00032 0.00032 1.80459 A26 1.59485 0.00005 0.00000 0.00010 0.00009 1.59494 A27 1.76439 -0.00001 0.00000 -0.00036 -0.00036 1.76403 A28 2.07527 -0.00001 0.00000 -0.00043 -0.00043 2.07484 A29 2.08703 0.00004 0.00000 0.00062 0.00062 2.08765 A30 2.00196 -0.00004 0.00000 -0.00027 -0.00027 2.00169 D1 1.13282 -0.00004 0.00000 -0.00150 -0.00150 1.13132 D2 -1.63822 -0.00001 0.00000 -0.00015 -0.00015 -1.63837 D3 3.07410 0.00000 0.00000 -0.00167 -0.00167 3.07242 D4 0.30306 0.00003 0.00000 -0.00033 -0.00033 0.30273 D5 -0.59817 -0.00003 0.00000 -0.00206 -0.00206 -0.60023 D6 2.91397 -0.00001 0.00000 -0.00071 -0.00071 2.91327 D7 -0.00119 0.00002 0.00000 0.00002 0.00002 -0.00116 D8 -2.09869 0.00002 0.00000 0.00039 0.00039 -2.09830 D9 2.16841 0.00005 0.00000 0.00069 0.00069 2.16910 D10 -2.17253 0.00001 0.00000 0.00059 0.00059 -2.17194 D11 2.01315 0.00001 0.00000 0.00096 0.00096 2.01411 D12 -0.00294 0.00004 0.00000 0.00126 0.00126 -0.00168 D13 2.09452 0.00003 0.00000 0.00081 0.00081 2.09533 D14 -0.00298 0.00003 0.00000 0.00118 0.00118 -0.00180 D15 -2.01907 0.00006 0.00000 0.00148 0.00148 -2.01760 D16 -1.13336 0.00003 0.00000 0.00269 0.00269 -1.13067 D17 -3.07371 0.00001 0.00000 0.00238 0.00238 -3.07133 D18 0.59598 0.00002 0.00000 0.00338 0.00338 0.59936 D19 1.63768 0.00000 0.00000 0.00133 0.00133 1.63902 D20 -0.30267 -0.00002 0.00000 0.00103 0.00103 -0.30164 D21 -2.91616 -0.00001 0.00000 0.00203 0.00203 -2.91414 D22 0.00316 -0.00003 0.00000 -0.00290 -0.00290 0.00026 D23 2.10121 -0.00005 0.00000 -0.00361 -0.00361 2.09760 D24 -2.16598 -0.00006 0.00000 -0.00383 -0.00383 -2.16981 D25 2.17457 -0.00001 0.00000 -0.00372 -0.00372 2.17085 D26 -2.01057 -0.00003 0.00000 -0.00442 -0.00442 -2.01499 D27 0.00543 -0.00004 0.00000 -0.00464 -0.00464 0.00079 D28 -2.09243 -0.00003 0.00000 -0.00414 -0.00414 -2.09657 D29 0.00562 -0.00005 0.00000 -0.00484 -0.00484 0.00077 D30 2.02161 -0.00006 0.00000 -0.00506 -0.00506 2.01655 D31 1.12870 -0.00001 0.00000 0.00107 0.00107 1.12976 D32 -1.64131 0.00000 0.00000 0.00201 0.00201 -1.63930 D33 -0.60102 0.00002 0.00000 0.00072 0.00072 -0.60030 D34 2.91216 0.00003 0.00000 0.00167 0.00167 2.91383 D35 3.06861 0.00003 0.00000 0.00145 0.00145 3.07006 D36 0.29860 0.00005 0.00000 0.00239 0.00239 0.30100 D37 -1.12991 -0.00002 0.00000 0.00030 0.00030 -1.12961 D38 0.60111 0.00001 0.00000 0.00046 0.00046 0.60157 D39 -3.07150 0.00000 0.00000 0.00022 0.00022 -3.07128 D40 1.64020 -0.00005 0.00000 -0.00074 -0.00074 1.63946 D41 -2.91197 -0.00002 0.00000 -0.00058 -0.00058 -2.91255 D42 -0.30140 -0.00003 0.00000 -0.00081 -0.00081 -0.30221 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.008027 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-2.413087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865701 -2.247814 1.392108 2 6 0 -0.563021 -0.951184 1.760892 3 6 0 -0.651468 0.096863 0.865388 4 6 0 0.848871 -0.367532 -0.589739 5 6 0 1.384553 -1.554260 -0.128405 6 6 0 0.634146 -2.712464 -0.061299 7 1 0 -0.724821 -3.046994 2.095526 8 1 0 0.063544 -0.814216 2.625295 9 1 0 2.260894 -1.494255 0.493724 10 1 0 -0.112424 -2.891231 -0.812750 11 1 0 1.064799 -3.599976 0.363240 12 1 0 -1.648986 -2.413313 0.675802 13 1 0 -0.346691 1.081281 1.167633 14 1 0 -1.420833 0.075422 0.116025 15 1 0 0.114851 -0.399064 -1.373403 16 1 0 1.441879 0.527517 -0.565967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381617 0.000000 3 C 2.412641 1.381359 0.000000 4 C 3.225358 2.803491 2.141046 0.000000 5 C 2.802966 2.779603 2.803430 1.381343 0.000000 6 C 2.139587 2.802802 3.225504 2.413310 1.381684 7 H 1.073933 2.128515 3.376752 4.106905 3.409338 8 H 2.107000 1.076353 2.106793 3.339567 3.142546 9 H 3.339243 3.142474 3.339408 2.106467 1.076391 10 H 2.417191 3.254298 3.469210 2.709774 2.120556 11 H 2.571720 3.408714 4.106622 3.376905 2.128124 12 H 1.074254 2.120038 2.707761 3.467868 3.253780 13 H 3.376779 2.128303 1.073928 2.572312 3.409252 14 H 2.708133 2.120225 1.074211 2.417824 3.253583 15 H 3.468055 3.253944 2.417721 1.074201 2.120528 16 H 4.106269 3.408879 2.572225 1.073935 2.128037 6 7 8 9 10 6 C 0.000000 7 H 2.571108 0.000000 8 H 3.338671 2.426411 0.000000 9 H 2.106750 3.727099 3.135985 0.000000 10 H 1.074245 2.976132 4.020586 3.048123 0.000000 11 H 1.073952 2.551342 3.725569 2.425228 1.808625 12 H 2.417748 1.808660 3.048015 4.020571 2.192081 13 H 4.106680 4.248131 2.426104 3.726532 4.444958 14 H 3.467953 3.761959 3.048158 4.020157 3.372771 15 H 2.709816 4.444103 4.020518 3.048131 2.564543 16 H 3.377070 4.955326 3.726152 2.425138 3.763588 11 12 13 14 15 11 H 0.000000 12 H 2.978338 0.000000 13 H 4.955151 3.761656 0.000000 14 H 4.443876 2.561095 1.808705 0.000000 15 H 3.763531 3.371581 2.976795 2.191314 0.000000 16 H 4.247566 4.443413 2.551667 2.977352 1.808731 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 1.069680 1.206458 -0.178605 2 6 0 1.389664 0.000223 0.414246 3 6 0 1.070746 -1.206183 -0.178232 4 6 0 -1.070300 -1.206719 -0.178567 5 6 0 -1.389939 -0.000321 0.413498 6 6 0 -1.069908 1.206590 -0.178109 7 1 0 1.275371 2.124354 0.339555 8 1 0 1.567617 0.000433 1.475786 9 1 0 -1.568367 -0.000544 1.474997 10 1 0 -1.096085 1.282381 -1.249357 11 1 0 -1.275970 2.123534 0.341627 12 1 0 1.095994 1.280311 -1.249994 13 1 0 1.276259 -2.123777 0.340524 14 1 0 1.096122 -1.280783 -1.249548 15 1 0 -1.095191 -1.282162 -1.249827 16 1 0 -1.275409 -2.124032 0.340859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342558 3.7582958 2.3798133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8194061336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000055 0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802233 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220239 -0.000083879 -0.000155706 2 6 -0.000185352 0.000182097 -0.000076781 3 6 0.000011049 -0.000084697 0.000225584 4 6 0.000156869 -0.000145117 0.000053795 5 6 -0.000002888 0.000105701 -0.000158216 6 6 -0.000154029 0.000081069 0.000172537 7 1 -0.000046363 0.000033449 0.000037720 8 1 0.000048535 -0.000009947 -0.000041646 9 1 -0.000052108 0.000014028 0.000043342 10 1 0.000040700 0.000017492 -0.000036561 11 1 0.000004188 -0.000011972 -0.000054792 12 1 -0.000015211 -0.000011769 0.000026878 13 1 -0.000036726 -0.000003701 0.000026943 14 1 -0.000017909 -0.000013595 0.000017855 15 1 0.000009689 -0.000047875 -0.000011671 16 1 0.000019317 -0.000021283 -0.000069281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225584 RMS 0.000089966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210302 RMS 0.000043537 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 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20881 0.00133 0.00941 0.01582 0.02020 Eigenvalues --- 0.02283 0.04137 0.05090 0.05303 0.06165 Eigenvalues --- 0.06317 0.06360 0.06595 0.06682 0.07166 Eigenvalues --- 0.07487 0.07906 0.08286 0.08330 0.08682 Eigenvalues --- 0.09884 0.10361 0.11607 0.14988 0.14998 Eigenvalues --- 0.15871 0.19267 0.22489 0.36026 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36108 Eigenvalues --- 0.36189 0.36368 0.36994 0.39436 0.39931 Eigenvalues --- 0.42460 0.482621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.60814 -0.54422 0.18308 -0.17931 0.17643 R5 D3 D20 D39 D4 1 -0.16799 0.12819 0.12715 -0.12353 0.12044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17643 0.00026 -0.20881 2 R2 -0.57930 -0.54422 -0.00002 0.00133 3 R3 0.00417 -0.00092 0.00003 0.00941 4 R4 0.00347 -0.00166 -0.00001 0.01582 5 R5 -0.06451 -0.16799 -0.00003 0.02020 6 R6 0.00000 0.01779 -0.00004 0.02283 7 R7 0.57967 0.60814 0.00000 0.04137 8 R8 -0.00417 -0.00338 -0.00005 0.05090 9 R9 -0.00346 -0.00170 0.00001 0.05303 10 R10 -0.06455 -0.17931 -0.00005 0.06165 11 R11 -0.00346 -0.00152 -0.00002 0.06317 12 R12 -0.00417 -0.00367 0.00003 0.06360 13 R13 0.06461 0.18308 -0.00003 0.06595 14 R14 0.00000 0.02186 0.00005 0.06682 15 R15 0.00347 -0.00173 0.00000 0.07166 16 R16 0.00418 -0.00178 0.00000 0.07487 17 A1 0.10802 0.09730 -0.00001 0.07906 18 A2 -0.04599 -0.02730 0.00000 0.08286 19 A3 -0.02050 -0.02956 0.00003 0.08330 20 A4 0.04612 -0.00977 0.00002 0.08682 21 A5 0.00911 0.04573 0.00000 0.09884 22 A6 -0.01829 -0.01221 0.00001 0.10361 23 A7 0.00004 -0.04183 0.00013 0.11607 24 A8 -0.00992 0.02469 0.00001 0.14988 25 A9 0.00990 0.01822 -0.00001 0.14998 26 A10 -0.10833 -0.10519 -0.00001 0.15871 27 A11 0.04592 0.04345 0.00001 0.19267 28 A12 0.02031 0.01976 0.00005 0.22489 29 A13 -0.04609 -0.02902 0.00000 0.36026 30 A14 -0.00872 -0.00268 0.00000 0.36030 31 A15 0.01819 0.00767 0.00000 0.36030 32 A16 -0.10834 -0.09548 0.00000 0.36054 33 A17 -0.00871 0.00774 0.00000 0.36058 34 A18 -0.04613 -0.03499 0.00000 0.36058 35 A19 0.02028 0.00761 -0.00001 0.36108 36 A20 0.04593 0.04794 -0.00002 0.36189 37 A21 0.01817 0.00769 0.00000 0.36368 38 A22 0.00001 -0.04763 -0.00002 0.36994 39 A23 0.00992 0.02664 -0.00006 0.39436 40 A24 -0.00985 0.02533 0.00008 0.39931 41 A25 0.10811 0.09135 0.00010 0.42460 42 A26 0.00892 0.05337 -0.00022 0.48262 43 A27 0.04622 -0.00146 0.000001000.00000 44 A28 -0.02043 -0.02965 0.000001000.00000 45 A29 -0.04609 -0.02997 0.000001000.00000 46 A30 -0.01828 -0.01425 0.000001000.00000 47 D1 0.05494 0.08493 0.000001000.00000 48 D2 0.05290 0.07718 0.000001000.00000 49 D3 0.16643 0.12819 0.000001000.00000 50 D4 0.16439 0.12044 0.000001000.00000 51 D5 -0.01354 -0.01768 0.000001000.00000 52 D6 -0.01558 -0.02543 0.000001000.00000 53 D7 -0.00003 -0.01010 0.000001000.00000 54 D8 0.00068 -0.00987 0.000001000.00000 55 D9 0.01185 -0.00726 0.000001000.00000 56 D10 -0.01188 -0.01471 0.000001000.00000 57 D11 -0.01116 -0.01447 0.000001000.00000 58 D12 0.00001 -0.01186 0.000001000.00000 59 D13 -0.00074 -0.01142 0.000001000.00000 60 D14 -0.00002 -0.01119 0.000001000.00000 61 D15 0.01115 -0.00858 0.000001000.00000 62 D16 0.05430 0.02868 0.000001000.00000 63 D17 0.16599 0.11809 0.000001000.00000 64 D18 -0.01402 -0.03077 0.000001000.00000 65 D19 0.05232 0.03774 0.000001000.00000 66 D20 0.16401 0.12715 0.000001000.00000 67 D21 -0.01601 -0.02172 0.000001000.00000 68 D22 0.00007 -0.01785 0.000001000.00000 69 D23 0.00079 -0.02346 0.000001000.00000 70 D24 0.01198 -0.01796 0.000001000.00000 71 D25 -0.01188 -0.02409 0.000001000.00000 72 D26 -0.01116 -0.02970 0.000001000.00000 73 D27 0.00003 -0.02421 0.000001000.00000 74 D28 -0.00068 -0.02028 0.000001000.00000 75 D29 0.00004 -0.02589 0.000001000.00000 76 D30 0.01123 -0.02040 0.000001000.00000 77 D31 -0.05435 -0.00742 0.000001000.00000 78 D32 -0.05259 -0.02658 0.000001000.00000 79 D33 0.01405 0.03792 0.000001000.00000 80 D34 0.01581 0.01876 0.000001000.00000 81 D35 -0.16601 -0.09523 0.000001000.00000 82 D36 -0.16425 -0.11439 0.000001000.00000 83 D37 -0.05480 -0.07546 0.000001000.00000 84 D38 0.01362 0.03275 0.000001000.00000 85 D39 -0.16632 -0.12353 0.000001000.00000 86 D40 -0.05254 -0.05604 0.000001000.00000 87 D41 0.01588 0.05217 0.000001000.00000 88 D42 -0.16407 -0.10411 0.000001000.00000 RFO step: Lambda0=3.128140033D-07 Lambda=-9.38130449D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161485 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00002 0.00000 -0.00046 -0.00046 2.61042 R2 4.04323 -0.00011 0.00000 -0.00034 -0.00034 4.04290 R3 2.02944 -0.00001 0.00000 -0.00002 -0.00002 2.02942 R4 2.03005 -0.00001 0.00000 0.00000 0.00000 2.03005 R5 2.61039 -0.00021 0.00000 -0.00011 -0.00011 2.61028 R6 2.03401 -0.00001 0.00000 0.00001 0.00001 2.03402 R7 4.04599 0.00017 0.00000 -0.00238 -0.00238 4.04362 R8 2.02943 -0.00001 0.00000 0.00003 0.00003 2.02946 R9 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 R10 2.61036 -0.00021 0.00000 -0.00020 -0.00020 2.61016 R11 2.02995 0.00000 0.00000 0.00007 0.00007 2.03002 R12 2.02944 -0.00001 0.00000 -0.00003 -0.00003 2.02941 R13 2.61101 -0.00003 0.00000 -0.00065 -0.00065 2.61035 R14 2.03408 -0.00002 0.00000 -0.00007 -0.00007 2.03402 R15 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R16 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 A1 1.80447 0.00002 0.00000 -0.00003 -0.00003 1.80445 A2 2.08842 -0.00002 0.00000 -0.00031 -0.00031 2.08810 A3 2.07408 -0.00001 0.00000 0.00015 0.00015 2.07423 A4 1.76335 0.00003 0.00000 0.00027 0.00027 1.76362 A5 1.59552 0.00001 0.00000 0.00025 0.00025 1.59577 A6 2.00176 0.00000 0.00000 -0.00007 -0.00007 2.00169 A7 2.12348 0.00000 0.00000 0.00044 0.00044 2.12391 A8 2.05027 0.00000 0.00000 -0.00037 -0.00037 2.04990 A9 2.05031 0.00000 0.00000 -0.00044 -0.00044 2.04987 A10 1.80406 -0.00002 0.00000 0.00056 0.00056 1.80462 A11 2.08846 0.00000 0.00000 -0.00078 -0.00078 2.08767 A12 2.07482 -0.00003 0.00000 -0.00011 -0.00011 2.07471 A13 1.76321 0.00004 0.00000 0.00128 0.00128 1.76449 A14 1.59425 0.00001 0.00000 0.00055 0.00055 1.59480 A15 2.00191 0.00000 0.00000 -0.00030 -0.00030 2.00161 A16 1.80402 -0.00001 0.00000 0.00038 0.00037 1.80439 A17 1.59414 0.00003 0.00000 0.00120 0.00120 1.59535 A18 1.76311 0.00004 0.00000 0.00057 0.00057 1.76368 A19 2.07535 -0.00003 0.00000 -0.00119 -0.00119 2.07416 A20 2.08803 0.00000 0.00000 0.00033 0.00033 2.08836 A21 2.00196 0.00000 0.00000 -0.00025 -0.00026 2.00171 A22 2.12440 -0.00001 0.00000 -0.00078 -0.00078 2.12362 A23 2.04976 0.00000 0.00000 0.00032 0.00032 2.05008 A24 2.04973 0.00000 0.00000 0.00026 0.00026 2.04998 A25 1.80459 0.00003 0.00000 0.00023 0.00023 1.80482 A26 1.59494 0.00003 0.00000 0.00012 0.00012 1.59506 A27 1.76403 0.00000 0.00000 0.00021 0.00021 1.76425 A28 2.07484 -0.00002 0.00000 -0.00044 -0.00044 2.07439 A29 2.08765 -0.00001 0.00000 0.00016 0.00016 2.08781 A30 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00166 D1 1.13132 -0.00001 0.00000 -0.00032 -0.00032 1.13100 D2 -1.63837 0.00002 0.00000 0.00090 0.00090 -1.63747 D3 3.07242 0.00003 0.00000 -0.00014 -0.00014 3.07228 D4 0.30273 0.00006 0.00000 0.00107 0.00107 0.30380 D5 -0.60023 -0.00003 0.00000 -0.00064 -0.00064 -0.60087 D6 2.91327 0.00000 0.00000 0.00057 0.00057 2.91384 D7 -0.00116 0.00001 0.00000 -0.00136 -0.00136 -0.00253 D8 -2.09830 0.00002 0.00000 -0.00098 -0.00098 -2.09928 D9 2.16910 0.00001 0.00000 -0.00100 -0.00100 2.16809 D10 -2.17194 0.00001 0.00000 -0.00112 -0.00112 -2.17306 D11 2.01411 0.00002 0.00000 -0.00074 -0.00074 2.01338 D12 -0.00168 0.00001 0.00000 -0.00076 -0.00076 -0.00244 D13 2.09533 0.00001 0.00000 -0.00114 -0.00114 2.09419 D14 -0.00180 0.00002 0.00000 -0.00075 -0.00075 -0.00256 D15 -2.01760 0.00001 0.00000 -0.00078 -0.00078 -2.01837 D16 -1.13067 0.00003 0.00000 0.00232 0.00232 -1.12835 D17 -3.07133 -0.00001 0.00000 0.00071 0.00071 -3.07062 D18 0.59936 0.00003 0.00000 0.00327 0.00327 0.60264 D19 1.63902 0.00000 0.00000 0.00112 0.00112 1.64013 D20 -0.30164 -0.00004 0.00000 -0.00049 -0.00049 -0.30213 D21 -2.91414 0.00000 0.00000 0.00207 0.00207 -2.91206 D22 0.00026 -0.00001 0.00000 -0.00319 -0.00319 -0.00293 D23 2.09760 -0.00003 0.00000 -0.00403 -0.00403 2.09357 D24 -2.16981 -0.00002 0.00000 -0.00395 -0.00395 -2.17375 D25 2.17085 0.00001 0.00000 -0.00329 -0.00329 2.16756 D26 -2.01499 -0.00002 0.00000 -0.00413 -0.00413 -2.01912 D27 0.00079 -0.00001 0.00000 -0.00405 -0.00405 -0.00326 D28 -2.09657 0.00002 0.00000 -0.00333 -0.00333 -2.09990 D29 0.00077 -0.00001 0.00000 -0.00416 -0.00416 -0.00339 D30 2.01655 0.00001 0.00000 -0.00408 -0.00408 2.01247 D31 1.12976 0.00000 0.00000 0.00150 0.00150 1.13126 D32 -1.63930 0.00001 0.00000 0.00205 0.00205 -1.63725 D33 -0.60030 -0.00002 0.00000 0.00024 0.00024 -0.60006 D34 2.91383 0.00000 0.00000 0.00079 0.00079 2.91462 D35 3.07006 0.00004 0.00000 0.00263 0.00263 3.07269 D36 0.30100 0.00005 0.00000 0.00319 0.00319 0.30418 D37 -1.12961 -0.00001 0.00000 0.00087 0.00087 -1.12873 D38 0.60157 0.00004 0.00000 0.00101 0.00101 0.60258 D39 -3.07128 -0.00003 0.00000 0.00037 0.00037 -3.07090 D40 1.63946 -0.00003 0.00000 0.00033 0.00033 1.63979 D41 -2.91255 0.00002 0.00000 0.00047 0.00047 -2.91208 D42 -0.30221 -0.00005 0.00000 -0.00017 -0.00017 -0.30238 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005867 0.001800 NO RMS Displacement 0.001615 0.001200 NO Predicted change in Energy=-3.126044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866152 -2.247669 1.391165 2 6 0 -0.563517 -0.951498 1.760679 3 6 0 -0.650149 0.097190 0.865834 4 6 0 0.847609 -0.368137 -0.589807 5 6 0 1.384716 -1.553942 -0.128081 6 6 0 0.634993 -2.712162 -0.060689 7 1 0 -0.726310 -3.046902 2.094717 8 1 0 0.062892 -0.815455 2.625348 9 1 0 2.260793 -1.492958 0.494262 10 1 0 -0.110759 -2.891462 -0.812807 11 1 0 1.065767 -3.599367 0.364324 12 1 0 -1.648907 -2.412844 0.674203 13 1 0 -0.344482 1.080830 1.169775 14 1 0 -1.420405 0.078049 0.117312 15 1 0 0.113352 -0.402169 -1.373195 16 1 0 1.440151 0.527276 -0.568970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381372 0.000000 3 C 2.412674 1.381303 0.000000 4 C 3.223952 2.802922 2.139789 0.000000 5 C 2.802815 2.779563 2.802639 1.381235 0.000000 6 C 2.139408 2.802454 3.225290 2.412390 1.381340 7 H 1.073925 2.128098 3.376577 4.106053 3.409721 8 H 2.106553 1.076359 2.106475 3.339625 3.142285 9 H 3.339432 3.142248 3.337697 2.106542 1.076355 10 H 2.417143 3.254425 3.469989 2.708389 2.119966 11 H 2.571731 3.408165 4.106144 3.376212 2.127899 12 H 1.074254 2.119914 2.708231 3.465709 3.253343 13 H 3.376398 2.127793 1.073946 2.572297 3.408311 14 H 2.709034 2.120113 1.074219 2.417226 3.254584 15 H 3.465109 3.252857 2.417756 1.074239 2.119731 16 H 4.106273 3.410091 2.571574 1.073920 2.128127 6 7 8 9 10 6 C 0.000000 7 H 2.571181 0.000000 8 H 3.337603 2.425647 0.000000 9 H 2.106574 3.728134 3.135492 0.000000 10 H 1.074232 2.976031 4.020058 3.047704 0.000000 11 H 1.073934 2.551670 3.723997 2.425268 1.808585 12 H 2.417820 1.808611 3.047765 4.020488 2.192299 13 H 4.106118 4.247291 2.424983 3.723998 4.445713 14 H 3.470104 3.762608 3.047747 4.020121 3.376136 15 H 2.707554 4.441403 4.020161 3.047740 2.561414 16 H 3.376476 4.956161 3.728731 2.425956 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.978811 0.000000 13 H 4.953968 3.762031 0.000000 14 H 4.445836 2.562595 1.808552 0.000000 15 H 3.761402 3.367523 2.979193 2.191946 0.000000 16 H 4.247397 4.442079 2.552365 2.975830 1.808602 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 1.067842 1.207530 -0.179581 2 6 0 1.389794 0.002302 0.413682 3 6 0 1.071722 -1.205139 -0.177007 4 6 0 -1.068064 -1.207376 -0.179600 5 6 0 -1.389765 -0.002333 0.413857 6 6 0 -1.071564 1.205011 -0.177048 7 1 0 1.273176 2.125853 0.337948 8 1 0 1.567843 0.003692 1.475212 9 1 0 -1.567641 -0.003683 1.475412 10 1 0 -1.098989 1.281085 -1.248232 11 1 0 -1.278485 2.121477 0.343152 12 1 0 1.093308 1.280930 -1.251022 13 1 0 1.278765 -2.121431 0.343475 14 1 0 1.098883 -1.281657 -1.248153 15 1 0 -1.093061 -1.280320 -1.251068 16 1 0 -1.273590 -2.125913 0.337460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358376 3.7594121 2.3805941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8502935647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000040 -0.000642 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802045 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002259 -0.000105880 -0.000018693 2 6 0.000010215 0.000029630 0.000113305 3 6 -0.000059188 0.000118916 0.000003227 4 6 0.000033008 0.000106514 -0.000088062 5 6 0.000145032 0.000040426 0.000013054 6 6 -0.000106677 -0.000163799 0.000032505 7 1 -0.000021292 -0.000004265 0.000012630 8 1 0.000044478 -0.000014801 -0.000014426 9 1 -0.000009139 0.000019726 0.000030974 10 1 -0.000019341 -0.000003881 0.000003634 11 1 -0.000004101 -0.000024470 -0.000028287 12 1 0.000007349 -0.000015599 -0.000009140 13 1 -0.000019164 0.000013896 -0.000021176 14 1 0.000003868 -0.000022343 -0.000026141 15 1 -0.000010682 0.000019911 -0.000006616 16 1 0.000007893 0.000006018 0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163799 RMS 0.000053008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224001 RMS 0.000036717 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 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19923 0.00287 0.00940 0.01589 0.02061 Eigenvalues --- 0.02279 0.04138 0.04977 0.05303 0.06099 Eigenvalues --- 0.06311 0.06362 0.06563 0.06662 0.07163 Eigenvalues --- 0.07455 0.07903 0.08285 0.08312 0.08675 Eigenvalues --- 0.09894 0.10356 0.11143 0.14983 0.14991 Eigenvalues --- 0.15874 0.19267 0.22545 0.36026 0.36030 Eigenvalues --- 0.36030 0.36054 0.36058 0.36058 0.36109 Eigenvalues --- 0.36197 0.36367 0.37005 0.39451 0.39909 Eigenvalues --- 0.42445 0.489731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R10 R1 1 0.62918 -0.52093 0.18009 -0.17917 0.17381 R5 D3 D39 D4 D20 1 -0.16777 0.13120 -0.12448 0.12197 0.11966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17381 0.00006 -0.19923 2 R2 -0.57945 -0.52093 0.00003 0.00287 3 R3 0.00417 -0.00122 -0.00001 0.00940 4 R4 0.00347 -0.00183 0.00005 0.01589 5 R5 -0.06458 -0.16777 -0.00001 0.02061 6 R6 0.00000 0.01812 0.00002 0.02279 7 R7 0.57951 0.62918 0.00000 0.04138 8 R8 -0.00417 -0.00359 0.00000 0.04977 9 R9 -0.00346 -0.00218 0.00000 0.05303 10 R10 -0.06453 -0.17917 0.00000 0.06099 11 R11 -0.00346 -0.00188 0.00000 0.06311 12 R12 -0.00417 -0.00401 -0.00001 0.06362 13 R13 0.06457 0.18009 0.00000 0.06563 14 R14 0.00000 0.02230 -0.00001 0.06662 15 R15 0.00347 -0.00203 -0.00002 0.07163 16 R16 0.00418 -0.00202 -0.00003 0.07455 17 A1 0.10818 0.09256 -0.00001 0.07903 18 A2 -0.04610 -0.02591 0.00000 0.08285 19 A3 -0.02046 -0.02770 0.00001 0.08312 20 A4 0.04615 -0.01246 0.00000 0.08675 21 A5 0.00894 0.04407 0.00001 0.09894 22 A6 -0.01832 -0.01078 0.00001 0.10356 23 A7 0.00015 -0.03938 0.00004 0.11143 24 A8 -0.00998 0.02359 0.00001 0.14983 25 A9 0.00980 0.01743 -0.00001 0.14991 26 A10 -0.10825 -0.10942 -0.00001 0.15874 27 A11 0.04610 0.04524 0.00000 0.19267 28 A12 0.02047 0.01928 0.00000 0.22545 29 A13 -0.04616 -0.02430 0.00000 0.36026 30 A14 -0.00882 -0.00656 -0.00001 0.36030 31 A15 0.01830 0.00838 0.00000 0.36030 32 A16 -0.10822 -0.09949 -0.00001 0.36054 33 A17 -0.00892 0.00628 0.00000 0.36058 34 A18 -0.04611 -0.03225 0.00000 0.36058 35 A19 0.02042 0.00430 0.00000 0.36109 36 A20 0.04609 0.05218 0.00003 0.36197 37 A21 0.01829 0.00830 0.00000 0.36367 38 A22 -0.00015 -0.04810 0.00002 0.37005 39 A23 0.00999 0.02818 0.00004 0.39451 40 A24 -0.00980 0.02598 0.00006 0.39909 41 A25 0.10820 0.08754 -0.00004 0.42445 42 A26 0.00890 0.05214 0.00031 0.48973 43 A27 0.04615 -0.00519 0.000001000.00000 44 A28 -0.02051 -0.02871 0.000001000.00000 45 A29 -0.04609 -0.02792 0.000001000.00000 46 A30 -0.01832 -0.01279 0.000001000.00000 47 D1 0.05466 0.09401 0.000001000.00000 48 D2 0.05275 0.08477 0.000001000.00000 49 D3 0.16621 0.13120 0.000001000.00000 50 D4 0.16430 0.12197 0.000001000.00000 51 D5 -0.01375 -0.00444 0.000001000.00000 52 D6 -0.01566 -0.01368 0.000001000.00000 53 D7 -0.00016 -0.01289 0.000001000.00000 54 D8 0.00062 -0.01266 0.000001000.00000 55 D9 0.01183 -0.01083 0.000001000.00000 56 D10 -0.01198 -0.01602 0.000001000.00000 57 D11 -0.01121 -0.01579 0.000001000.00000 58 D12 0.00000 -0.01396 0.000001000.00000 59 D13 -0.00081 -0.01350 0.000001000.00000 60 D14 -0.00003 -0.01328 0.000001000.00000 61 D15 0.01118 -0.01145 0.000001000.00000 62 D16 0.05453 0.02359 0.000001000.00000 63 D17 0.16610 0.10917 0.000001000.00000 64 D18 -0.01383 -0.04317 0.000001000.00000 65 D19 0.05242 0.03408 0.000001000.00000 66 D20 0.16399 0.11966 0.000001000.00000 67 D21 -0.01594 -0.03268 0.000001000.00000 68 D22 0.00014 -0.02385 0.000001000.00000 69 D23 0.00082 -0.03412 0.000001000.00000 70 D24 0.01200 -0.02805 0.000001000.00000 71 D25 -0.01186 -0.02803 0.000001000.00000 72 D26 -0.01119 -0.03830 0.000001000.00000 73 D27 0.00000 -0.03223 0.000001000.00000 74 D28 -0.00064 -0.02386 0.000001000.00000 75 D29 0.00003 -0.03412 0.000001000.00000 76 D30 0.01121 -0.02805 0.000001000.00000 77 D31 -0.05458 0.00405 0.000001000.00000 78 D32 -0.05272 -0.02039 0.000001000.00000 79 D33 0.01382 0.05450 0.000001000.00000 80 D34 0.01568 0.03006 0.000001000.00000 81 D35 -0.16616 -0.08121 0.000001000.00000 82 D36 -0.16429 -0.10566 0.000001000.00000 83 D37 -0.05463 -0.08272 0.000001000.00000 84 D38 0.01374 0.02200 0.000001000.00000 85 D39 -0.16618 -0.12448 0.000001000.00000 86 D40 -0.05247 -0.05783 0.000001000.00000 87 D41 0.01589 0.04689 0.000001000.00000 88 D42 -0.16402 -0.09959 0.000001000.00000 RFO step: Lambda0=1.826224834D-08 Lambda=-7.98454524D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139424 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00013 0.00000 0.00028 0.00028 2.61069 R2 4.04290 -0.00001 0.00000 0.00047 0.00047 4.04336 R3 2.02942 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61028 0.00014 0.00000 0.00010 0.00010 2.61039 R6 2.03402 0.00001 0.00000 0.00001 0.00001 2.03403 R7 4.04362 0.00006 0.00000 0.00112 0.00112 4.04474 R8 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R9 2.02998 0.00002 0.00000 0.00001 0.00001 2.02999 R10 2.61016 0.00014 0.00000 0.00021 0.00021 2.61036 R11 2.03002 0.00001 0.00000 -0.00003 -0.00003 2.02999 R12 2.02941 0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61035 0.00022 0.00000 0.00035 0.00035 2.61071 R14 2.03402 0.00001 0.00000 0.00004 0.00004 2.03406 R15 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 R16 2.02944 0.00001 0.00000 0.00001 0.00001 2.02945 A1 1.80445 0.00001 0.00000 0.00001 0.00001 1.80446 A2 2.08810 0.00000 0.00000 0.00006 0.00006 2.08817 A3 2.07423 0.00000 0.00000 0.00004 0.00004 2.07427 A4 1.76362 0.00001 0.00000 -0.00005 -0.00005 1.76357 A5 1.59577 -0.00001 0.00000 -0.00021 -0.00021 1.59555 A6 2.00169 -0.00001 0.00000 0.00002 0.00002 2.00171 A7 2.12391 0.00002 0.00000 -0.00021 -0.00021 2.12370 A8 2.04990 -0.00002 0.00000 0.00010 0.00010 2.05000 A9 2.04987 -0.00001 0.00000 0.00018 0.00018 2.05005 A10 1.80462 0.00000 0.00000 -0.00032 -0.00032 1.80430 A11 2.08767 0.00001 0.00000 0.00051 0.00051 2.08818 A12 2.07471 0.00000 0.00000 -0.00008 -0.00008 2.07462 A13 1.76449 -0.00001 0.00000 -0.00067 -0.00067 1.76382 A14 1.59480 0.00000 0.00000 -0.00016 -0.00015 1.59465 A15 2.00161 0.00000 0.00000 0.00014 0.00014 2.00175 A16 1.80439 -0.00002 0.00000 -0.00014 -0.00015 1.80424 A17 1.59535 0.00000 0.00000 -0.00069 -0.00069 1.59466 A18 1.76368 0.00001 0.00000 -0.00001 -0.00001 1.76367 A19 2.07416 0.00000 0.00000 0.00057 0.00057 2.07473 A20 2.08836 0.00001 0.00000 -0.00022 -0.00022 2.08814 A21 2.00171 -0.00001 0.00000 0.00008 0.00008 2.00179 A22 2.12362 0.00002 0.00000 0.00036 0.00036 2.12398 A23 2.05008 -0.00002 0.00000 -0.00019 -0.00019 2.04989 A24 2.04998 0.00000 0.00000 -0.00016 -0.00016 2.04982 A25 1.80482 -0.00001 0.00000 -0.00025 -0.00025 1.80457 A26 1.59506 0.00000 0.00000 0.00015 0.00015 1.59522 A27 1.76425 0.00001 0.00000 -0.00033 -0.00033 1.76392 A28 2.07439 0.00001 0.00000 0.00015 0.00015 2.07454 A29 2.08781 0.00001 0.00000 0.00006 0.00006 2.08787 A30 2.00166 -0.00001 0.00000 0.00002 0.00002 2.00168 D1 1.13100 0.00000 0.00000 -0.00029 -0.00029 1.13071 D2 -1.63747 0.00000 0.00000 -0.00053 -0.00053 -1.63800 D3 3.07228 0.00002 0.00000 -0.00032 -0.00032 3.07196 D4 0.30380 0.00002 0.00000 -0.00056 -0.00056 0.30325 D5 -0.60087 0.00001 0.00000 -0.00006 -0.00006 -0.60093 D6 2.91384 0.00001 0.00000 -0.00030 -0.00030 2.91354 D7 -0.00253 0.00001 0.00000 0.00173 0.00173 -0.00080 D8 -2.09928 0.00000 0.00000 0.00157 0.00157 -2.09771 D9 2.16809 0.00001 0.00000 0.00155 0.00155 2.16964 D10 -2.17306 0.00000 0.00000 0.00167 0.00167 -2.17139 D11 2.01338 -0.00001 0.00000 0.00151 0.00151 2.01489 D12 -0.00244 0.00001 0.00000 0.00150 0.00150 -0.00094 D13 2.09419 0.00001 0.00000 0.00171 0.00171 2.09590 D14 -0.00256 0.00000 0.00000 0.00155 0.00155 -0.00101 D15 -2.01837 0.00001 0.00000 0.00153 0.00153 -2.01684 D16 -1.12835 -0.00001 0.00000 -0.00170 -0.00170 -1.13005 D17 -3.07062 0.00000 0.00000 -0.00088 -0.00088 -3.07149 D18 0.60264 -0.00002 0.00000 -0.00210 -0.00210 0.60054 D19 1.64013 -0.00002 0.00000 -0.00147 -0.00147 1.63866 D20 -0.30213 -0.00001 0.00000 -0.00065 -0.00065 -0.30279 D21 -2.91206 -0.00002 0.00000 -0.00188 -0.00188 -2.91394 D22 -0.00293 0.00001 0.00000 0.00257 0.00257 -0.00037 D23 2.09357 0.00001 0.00000 0.00294 0.00294 2.09652 D24 -2.17375 0.00000 0.00000 0.00287 0.00287 -2.17089 D25 2.16756 0.00002 0.00000 0.00272 0.00272 2.17028 D26 -2.01912 0.00002 0.00000 0.00309 0.00309 -2.01603 D27 -0.00326 0.00001 0.00000 0.00302 0.00302 -0.00024 D28 -2.09990 0.00001 0.00000 0.00275 0.00275 -2.09715 D29 -0.00339 0.00001 0.00000 0.00313 0.00313 -0.00026 D30 2.01247 0.00000 0.00000 0.00305 0.00305 2.01552 D31 1.13126 -0.00001 0.00000 -0.00108 -0.00108 1.13018 D32 -1.63725 0.00000 0.00000 -0.00106 -0.00106 -1.63831 D33 -0.60006 0.00000 0.00000 -0.00037 -0.00037 -0.60043 D34 2.91462 0.00001 0.00000 -0.00035 -0.00035 2.91428 D35 3.07269 -0.00001 0.00000 -0.00130 -0.00130 3.07139 D36 0.30418 0.00000 0.00000 -0.00127 -0.00127 0.30291 D37 -1.12873 -0.00001 0.00000 -0.00102 -0.00102 -1.12975 D38 0.60258 -0.00001 0.00000 -0.00094 -0.00094 0.60164 D39 -3.07090 -0.00001 0.00000 -0.00046 -0.00046 -3.07136 D40 1.63979 -0.00002 0.00000 -0.00105 -0.00105 1.63875 D41 -2.91208 -0.00002 0.00000 -0.00097 -0.00097 -2.91304 D42 -0.30238 -0.00002 0.00000 -0.00049 -0.00049 -0.30287 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004096 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-3.900954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865710 -2.247806 1.392061 2 6 0 -0.563245 -0.951213 1.760778 3 6 0 -0.651095 0.096888 0.865281 4 6 0 0.848610 -0.367636 -0.589485 5 6 0 1.384648 -1.554208 -0.128156 6 6 0 0.634246 -2.712249 -0.061401 7 1 0 -0.724735 -3.046751 2.095725 8 1 0 0.063621 -0.814421 2.625002 9 1 0 2.260578 -1.494048 0.494510 10 1 0 -0.112065 -2.890606 -0.813205 11 1 0 1.064585 -3.599987 0.362955 12 1 0 -1.649007 -2.413653 0.675852 13 1 0 -0.346503 1.081201 1.168075 14 1 0 -1.420780 0.075887 0.116216 15 1 0 0.114796 -0.400034 -1.373335 16 1 0 1.441648 0.527416 -0.566803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412705 1.381357 0.000000 4 C 3.224973 2.803147 2.140384 0.000000 5 C 2.802899 2.779561 2.803084 1.381344 0.000000 6 C 2.139655 2.802779 3.225227 2.412889 1.381527 7 H 1.073933 2.128274 3.376667 4.106510 3.409227 8 H 2.106749 1.076362 2.106636 3.338974 3.142017 9 H 3.338776 3.141987 3.338621 2.106538 1.076376 10 H 2.417513 3.254259 3.468860 2.708934 2.120236 11 H 2.571670 3.408775 4.106431 3.376666 2.128108 12 H 1.074252 2.120066 2.708234 3.467759 3.253942 13 H 3.376689 2.128140 1.073933 2.572244 3.409175 14 H 2.708400 2.120114 1.074223 2.417614 3.253821 15 H 3.467430 3.253645 2.417628 1.074222 2.120168 16 H 4.106447 3.409336 2.572118 1.073931 2.128102 6 7 8 9 10 6 C 0.000000 7 H 2.571364 0.000000 8 H 3.338281 2.425889 0.000000 9 H 2.106658 3.726510 3.134886 0.000000 10 H 1.074244 2.976848 4.020283 3.047939 0.000000 11 H 1.073940 2.551515 3.725341 2.425425 1.808612 12 H 2.417839 1.808627 3.047921 4.020376 2.192479 13 H 4.106548 4.247774 2.425740 3.725918 4.444736 14 H 3.468195 3.762155 3.047966 4.019975 3.372927 15 H 2.708752 4.443457 4.020078 3.047965 2.562842 16 H 3.376797 4.955496 3.726540 2.425562 3.762660 11 12 13 14 15 11 H 0.000000 12 H 2.978065 0.000000 13 H 4.955088 3.762022 0.000000 14 H 4.444093 2.561853 1.808628 0.000000 15 H 3.762512 3.371177 2.977519 2.191633 0.000000 16 H 4.247597 4.443673 2.552246 2.977228 1.808644 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 1.069508 1.206582 -0.178642 2 6 0 1.389732 0.000409 0.413976 3 6 0 1.070545 -1.206123 -0.178093 4 6 0 -1.069839 -1.206642 -0.178620 5 6 0 -1.389829 -0.000478 0.413737 6 6 0 -1.070147 1.206247 -0.178072 7 1 0 1.275251 2.124308 0.339798 8 1 0 1.567323 0.000722 1.475586 9 1 0 -1.567563 -0.000742 1.475338 10 1 0 -1.096674 1.281561 -1.249344 11 1 0 -1.276264 2.123363 0.341314 12 1 0 1.095805 1.280823 -1.250003 13 1 0 1.276645 -2.123466 0.340884 14 1 0 1.096444 -1.281030 -1.249388 15 1 0 -1.095190 -1.281281 -1.249946 16 1 0 -1.275600 -2.124234 0.340045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348622 3.7587801 2.3801583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318475581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000017 0.000582 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802466 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104474 -0.000061916 -0.000073968 2 6 -0.000064632 0.000073735 -0.000007985 3 6 -0.000022504 -0.000001351 0.000101496 4 6 0.000082328 -0.000040574 -0.000010850 5 6 0.000028789 0.000056675 -0.000055042 6 6 -0.000098524 -0.000004154 0.000093235 7 1 -0.000033313 0.000012677 0.000020378 8 1 0.000025458 -0.000003621 -0.000017485 9 1 -0.000019717 0.000010933 0.000018575 10 1 0.000007622 0.000005313 -0.000010176 11 1 0.000006139 -0.000011575 -0.000036033 12 1 -0.000000904 -0.000007033 0.000003875 13 1 -0.000014750 0.000000795 0.000005425 14 1 -0.000011486 -0.000008141 0.000002594 15 1 0.000004084 -0.000016505 -0.000012463 16 1 0.000006938 -0.000005257 -0.000021575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104474 RMS 0.000041182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094494 RMS 0.000017964 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18268 0.00238 0.00820 0.01388 0.01796 Eigenvalues --- 0.02167 0.04136 0.04784 0.05297 0.05867 Eigenvalues --- 0.06307 0.06336 0.06519 0.06641 0.07193 Eigenvalues --- 0.07473 0.07902 0.08278 0.08285 0.08667 Eigenvalues --- 0.09895 0.10328 0.10698 0.14983 0.14992 Eigenvalues --- 0.15868 0.19264 0.22547 0.36026 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36111 Eigenvalues --- 0.36208 0.36367 0.37005 0.39457 0.39804 Eigenvalues --- 0.42422 0.494631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R1 R10 1 0.62003 -0.53662 0.18034 0.17560 -0.17551 R5 D39 D4 D42 D3 1 -0.16522 -0.13362 0.12823 -0.12159 0.11730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.17560 0.00014 -0.18268 2 R2 -0.57941 -0.53662 0.00000 0.00238 3 R3 0.00417 -0.00061 0.00002 0.00820 4 R4 0.00347 -0.00171 0.00002 0.01388 5 R5 -0.06455 -0.16522 -0.00002 0.01796 6 R6 0.00000 0.01903 -0.00001 0.02167 7 R7 0.57956 0.62003 0.00000 0.04136 8 R8 -0.00417 -0.00302 0.00002 0.04784 9 R9 -0.00346 -0.00264 0.00001 0.05297 10 R10 -0.06455 -0.17551 -0.00003 0.05867 11 R11 -0.00346 -0.00227 -0.00001 0.06307 12 R12 -0.00417 -0.00362 0.00001 0.06336 13 R13 0.06458 0.18034 0.00001 0.06519 14 R14 0.00000 0.02339 0.00001 0.06641 15 R15 0.00347 -0.00176 0.00000 0.07193 16 R16 0.00418 -0.00174 0.00000 0.07473 17 A1 0.10812 0.09545 0.00000 0.07902 18 A2 -0.04604 -0.03075 -0.00002 0.08278 19 A3 -0.02049 -0.02420 0.00000 0.08285 20 A4 0.04613 -0.01123 0.00001 0.08667 21 A5 0.00901 0.04984 0.00001 0.09895 22 A6 -0.01830 -0.01426 0.00001 0.10328 23 A7 0.00003 -0.03886 0.00005 0.10698 24 A8 -0.00992 0.02016 0.00000 0.14983 25 A9 0.00987 0.01391 0.00000 0.14992 26 A10 -0.10827 -0.11025 -0.00001 0.15868 27 A11 0.04603 0.04440 0.00000 0.19264 28 A12 0.02038 0.01717 0.00002 0.22547 29 A13 -0.04613 -0.01942 0.00000 0.36026 30 A14 -0.00880 0.00461 0.00000 0.36030 31 A15 0.01825 0.00351 0.00000 0.36030 32 A16 -0.10825 -0.09775 0.00000 0.36053 33 A17 -0.00886 0.01437 0.00000 0.36058 34 A18 -0.04612 -0.02340 0.00000 0.36058 35 A19 0.02037 -0.00393 0.00000 0.36111 36 A20 0.04602 0.05564 0.00000 0.36208 37 A21 0.01824 0.00311 0.00000 0.36367 38 A22 -0.00002 -0.05737 0.00000 0.37005 39 A23 0.00992 0.03063 -0.00002 0.39457 40 A24 -0.00985 0.02830 0.00004 0.39804 41 A25 0.10818 0.08850 0.00002 0.42422 42 A26 0.00888 0.06462 -0.00001 0.49463 43 A27 0.04618 -0.01320 0.000001000.00000 44 A28 -0.02046 -0.03465 0.000001000.00000 45 A29 -0.04608 -0.02247 0.000001000.00000 46 A30 -0.01830 -0.01514 0.000001000.00000 47 D1 0.05477 0.07884 0.000001000.00000 48 D2 0.05281 0.08977 0.000001000.00000 49 D3 0.16629 0.11730 0.000001000.00000 50 D4 0.16433 0.12823 0.000001000.00000 51 D5 -0.01368 -0.02936 0.000001000.00000 52 D6 -0.01563 -0.01842 0.000001000.00000 53 D7 -0.00005 0.01430 0.000001000.00000 54 D8 0.00066 0.01694 0.000001000.00000 55 D9 0.01185 0.01931 0.000001000.00000 56 D10 -0.01191 0.01484 0.000001000.00000 57 D11 -0.01120 0.01748 0.000001000.00000 58 D12 -0.00001 0.01985 0.000001000.00000 59 D13 -0.00075 0.01945 0.000001000.00000 60 D14 -0.00003 0.02209 0.000001000.00000 61 D15 0.01116 0.02446 0.000001000.00000 62 D16 0.05445 0.02107 0.000001000.00000 63 D17 0.16608 0.10161 0.000001000.00000 64 D18 -0.01389 -0.03358 0.000001000.00000 65 D19 0.05238 0.01140 0.000001000.00000 66 D20 0.16401 0.09194 0.000001000.00000 67 D21 -0.01596 -0.04325 0.000001000.00000 68 D22 0.00006 -0.01149 0.000001000.00000 69 D23 0.00078 -0.02762 0.000001000.00000 70 D24 0.01197 -0.02395 0.000001000.00000 71 D25 -0.01189 -0.01475 0.000001000.00000 72 D26 -0.01116 -0.03088 0.000001000.00000 73 D27 0.00002 -0.02722 0.000001000.00000 74 D28 -0.00068 -0.01243 0.000001000.00000 75 D29 0.00004 -0.02856 0.000001000.00000 76 D30 0.01122 -0.02490 0.000001000.00000 77 D31 -0.05453 0.00069 0.000001000.00000 78 D32 -0.05269 -0.01086 0.000001000.00000 79 D33 0.01389 0.04325 0.000001000.00000 80 D34 0.01573 0.03169 0.000001000.00000 81 D35 -0.16612 -0.07066 0.000001000.00000 82 D36 -0.16427 -0.08222 0.000001000.00000 83 D37 -0.05465 -0.09858 0.000001000.00000 84 D38 0.01372 0.01961 0.000001000.00000 85 D39 -0.16622 -0.13362 0.000001000.00000 86 D40 -0.05248 -0.08655 0.000001000.00000 87 D41 0.01590 0.03164 0.000001000.00000 88 D42 -0.16404 -0.12159 0.000001000.00000 RFO step: Lambda0=1.078300987D-07 Lambda=-1.42432374D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034541 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.00004 0.00000 -0.00006 -0.00006 2.61063 R2 4.04336 -0.00006 0.00000 0.00034 0.00034 4.04370 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61039 -0.00005 0.00000 0.00011 0.00011 2.61050 R6 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04474 0.00009 0.00000 -0.00066 -0.00066 4.04408 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R10 2.61036 -0.00005 0.00000 0.00013 0.00013 2.61050 R11 2.02999 0.00001 0.00000 0.00004 0.00004 2.03002 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61071 0.00004 0.00000 -0.00007 -0.00007 2.61064 R14 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 A1 1.80446 0.00001 0.00000 0.00000 0.00000 1.80446 A2 2.08817 -0.00001 0.00000 -0.00008 -0.00008 2.08809 A3 2.07427 0.00000 0.00000 0.00008 0.00008 2.07435 A4 1.76357 0.00002 0.00000 0.00027 0.00027 1.76384 A5 1.59555 0.00000 0.00000 -0.00017 -0.00017 1.59538 A6 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00166 A7 2.12370 0.00000 0.00000 0.00008 0.00008 2.12378 A8 2.05000 0.00000 0.00000 -0.00013 -0.00013 2.04987 A9 2.05005 0.00000 0.00000 -0.00012 -0.00012 2.04993 A10 1.80430 -0.00001 0.00000 0.00012 0.00012 1.80441 A11 2.08818 0.00000 0.00000 -0.00004 -0.00004 2.08814 A12 2.07462 -0.00001 0.00000 -0.00019 -0.00019 2.07443 A13 1.76382 0.00001 0.00000 0.00023 0.00023 1.76405 A14 1.59465 0.00001 0.00000 0.00028 0.00028 1.59493 A15 2.00175 0.00000 0.00000 -0.00009 -0.00009 2.00166 A16 1.80424 -0.00001 0.00000 0.00016 0.00016 1.80440 A17 1.59466 0.00001 0.00000 0.00024 0.00024 1.59490 A18 1.76367 0.00002 0.00000 0.00038 0.00038 1.76406 A19 2.07473 -0.00001 0.00000 -0.00023 -0.00023 2.07450 A20 2.08814 0.00000 0.00000 -0.00005 -0.00005 2.08809 A21 2.00179 0.00000 0.00000 -0.00012 -0.00012 2.00167 A22 2.12398 0.00000 0.00000 -0.00009 -0.00009 2.12388 A23 2.04989 0.00000 0.00000 -0.00003 -0.00003 2.04986 A24 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 A25 1.80457 0.00001 0.00000 -0.00008 -0.00008 1.80449 A26 1.59522 0.00001 0.00000 0.00007 0.00007 1.59529 A27 1.76392 0.00001 0.00000 0.00000 0.00000 1.76392 A28 2.07454 -0.00001 0.00000 -0.00010 -0.00010 2.07444 A29 2.08787 0.00000 0.00000 0.00013 0.00013 2.08800 A30 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.13071 0.00000 0.00000 -0.00050 -0.00050 1.13022 D2 -1.63800 0.00001 0.00000 0.00005 0.00005 -1.63795 D3 3.07196 0.00002 0.00000 -0.00021 -0.00021 3.07176 D4 0.30325 0.00003 0.00000 0.00035 0.00035 0.30359 D5 -0.60093 -0.00001 0.00000 -0.00032 -0.00032 -0.60124 D6 2.91354 0.00000 0.00000 0.00023 0.00023 2.91378 D7 -0.00080 0.00001 0.00000 0.00063 0.00063 -0.00018 D8 -2.09771 0.00001 0.00000 0.00072 0.00072 -2.09699 D9 2.16964 0.00001 0.00000 0.00074 0.00074 2.17038 D10 -2.17139 0.00000 0.00000 0.00060 0.00060 -2.17079 D11 2.01489 0.00000 0.00000 0.00070 0.00070 2.01559 D12 -0.00094 0.00000 0.00000 0.00072 0.00072 -0.00023 D13 2.09590 0.00000 0.00000 0.00066 0.00066 2.09656 D14 -0.00101 0.00001 0.00000 0.00076 0.00076 -0.00025 D15 -2.01684 0.00001 0.00000 0.00078 0.00078 -2.01607 D16 -1.13005 0.00001 0.00000 -0.00006 -0.00006 -1.13011 D17 -3.07149 0.00000 0.00000 -0.00041 -0.00041 -3.07191 D18 0.60054 0.00001 0.00000 0.00028 0.00028 0.60082 D19 1.63866 0.00000 0.00000 -0.00061 -0.00061 1.63805 D20 -0.30279 -0.00001 0.00000 -0.00097 -0.00097 -0.30376 D21 -2.91394 0.00000 0.00000 -0.00027 -0.00027 -2.91422 D22 -0.00037 0.00000 0.00000 0.00036 0.00036 0.00000 D23 2.09652 -0.00001 0.00000 0.00022 0.00022 2.09674 D24 -2.17089 -0.00001 0.00000 0.00020 0.00020 -2.17069 D25 2.17028 0.00001 0.00000 0.00046 0.00046 2.17074 D26 -2.01603 -0.00001 0.00000 0.00032 0.00032 -2.01571 D27 -0.00024 0.00000 0.00000 0.00030 0.00030 0.00006 D28 -2.09715 0.00001 0.00000 0.00046 0.00046 -2.09668 D29 -0.00026 0.00000 0.00000 0.00032 0.00032 0.00006 D30 2.01552 0.00000 0.00000 0.00030 0.00030 2.01582 D31 1.13018 -0.00001 0.00000 -0.00016 -0.00016 1.13002 D32 -1.63831 0.00000 0.00000 0.00021 0.00021 -1.63809 D33 -0.60043 -0.00001 0.00000 -0.00046 -0.00046 -0.60089 D34 2.91428 0.00000 0.00000 -0.00009 -0.00009 2.91419 D35 3.07139 0.00001 0.00000 0.00040 0.00040 3.07180 D36 0.30291 0.00002 0.00000 0.00078 0.00078 0.30369 D37 -1.12975 -0.00001 0.00000 -0.00021 -0.00021 -1.12997 D38 0.60164 0.00001 0.00000 -0.00021 -0.00021 0.60143 D39 -3.07136 -0.00002 0.00000 -0.00023 -0.00022 -3.07159 D40 1.63875 -0.00001 0.00000 -0.00060 -0.00060 1.63815 D41 -2.91304 0.00000 0.00000 -0.00059 -0.00059 -2.91364 D42 -0.30287 -0.00003 0.00000 -0.00061 -0.00061 -0.30347 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.729967D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1397 3.2267 1.5528 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5089 1.3162 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1404 1.5528 3.2267 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3878 64.105 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6433 121.8666 112.7364 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.847 121.8239 112.8457 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0452 98.0776 111.201 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4186 108.8317 112.3193 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6896 116.3092 107.7137 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6792 124.8103 124.8076 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4564 119.6789 115.5069 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4593 115.5031 119.6772 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3786 100.0 64.0919 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6442 112.7354 121.8667 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8672 112.8461 121.8236 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0592 111.2 98.0659 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3664 112.3207 108.8633 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.692 107.7138 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3756 100.0 64.105 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3673 112.3193 108.8317 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0511 111.201 98.0776 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8733 112.8457 121.8239 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6419 112.7364 121.8666 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6939 107.7137 116.3092 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.695 124.8076 124.8103 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4501 115.5069 119.6789 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4462 119.6772 115.5031 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3941 64.0919 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3991 108.8633 112.3207 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0649 98.0659 111.2 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8627 121.8236 112.8461 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6261 121.8667 112.7354 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6881 116.3095 107.7138 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7852 95.8761 114.6983 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8506 -83.0643 -64.2486 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0105 179.1072 -127.1343 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3747 0.1668 53.9189 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4306 -1.0747 -4.8225 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9336 179.9849 176.2306 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.046 0.0002 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1899 -116.9705 -119.9055 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3113 121.5984 119.2958 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4114 -121.5906 -119.2973 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4447 121.4387 120.7973 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0541 0.0076 -0.0015 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0861 116.9847 119.9044 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0578 0.014 -0.0011 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5566 -121.417 -120.7998 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7469 -114.6734 -95.8911 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9837 127.1606 -179.0979 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4081 4.8491 1.0918 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8883 64.3066 83.0149 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3485 -53.8594 -0.1918 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9566 -176.1708 179.9979 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0211 0.0 0.0002 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1216 119.9044 116.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3826 -119.2973 -121.5906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3476 119.2958 121.5984 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5098 -120.7998 -121.417 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0139 -0.0015 0.0076 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1576 -119.9055 -116.9705 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.015 -0.0011 0.014 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4809 120.7973 121.4387 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7544 114.6983 95.8761 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8681 -64.2486 -83.0643 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4018 -4.8225 -1.0747 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9757 176.2306 179.9849 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9779 -127.1343 179.1072 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3554 53.9189 0.1668 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7301 -95.8911 -114.6734 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4715 1.0918 4.8491 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9762 -179.0979 127.1606 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8932 83.0149 64.3066 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9052 179.9979 -176.1708 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.353 -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 -0.865710 -2.247806 1.392061 2 6 0 -0.563245 -0.951213 1.760778 3 6 0 -0.651095 0.096888 0.865281 4 6 0 0.848610 -0.367636 -0.589485 5 6 0 1.384648 -1.554208 -0.128156 6 6 0 0.634246 -2.712249 -0.061401 7 1 0 -0.724735 -3.046751 2.095725 8 1 0 0.063621 -0.814421 2.625002 9 1 0 2.260578 -1.494048 0.494510 10 1 0 -0.112065 -2.890606 -0.813205 11 1 0 1.064585 -3.599987 0.362955 12 1 0 -1.649007 -2.413653 0.675852 13 1 0 -0.346503 1.081201 1.168075 14 1 0 -1.420780 0.075887 0.116216 15 1 0 0.114796 -0.400034 -1.373335 16 1 0 1.441648 0.527416 -0.566803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412705 1.381357 0.000000 4 C 3.224973 2.803147 2.140384 0.000000 5 C 2.802899 2.779561 2.803084 1.381344 0.000000 6 C 2.139655 2.802779 3.225227 2.412889 1.381527 7 H 1.073933 2.128274 3.376667 4.106510 3.409227 8 H 2.106749 1.076362 2.106636 3.338974 3.142017 9 H 3.338776 3.141987 3.338621 2.106538 1.076376 10 H 2.417513 3.254259 3.468860 2.708934 2.120236 11 H 2.571670 3.408775 4.106431 3.376666 2.128108 12 H 1.074252 2.120066 2.708234 3.467759 3.253942 13 H 3.376689 2.128140 1.073933 2.572244 3.409175 14 H 2.708400 2.120114 1.074223 2.417614 3.253821 15 H 3.467430 3.253645 2.417628 1.074222 2.120168 16 H 4.106447 3.409336 2.572118 1.073931 2.128102 6 7 8 9 10 6 C 0.000000 7 H 2.571364 0.000000 8 H 3.338281 2.425889 0.000000 9 H 2.106658 3.726510 3.134886 0.000000 10 H 1.074244 2.976848 4.020283 3.047939 0.000000 11 H 1.073940 2.551515 3.725341 2.425425 1.808612 12 H 2.417839 1.808627 3.047921 4.020376 2.192479 13 H 4.106548 4.247774 2.425740 3.725918 4.444736 14 H 3.468195 3.762155 3.047966 4.019975 3.372927 15 H 2.708752 4.443457 4.020078 3.047965 2.562842 16 H 3.376797 4.955496 3.726540 2.425562 3.762660 11 12 13 14 15 11 H 0.000000 12 H 2.978065 0.000000 13 H 4.955088 3.762022 0.000000 14 H 4.444093 2.561853 1.808628 0.000000 15 H 3.762512 3.371177 2.977519 2.191633 0.000000 16 H 4.247597 4.443673 2.552246 2.977228 1.808644 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 1.069508 1.206582 -0.178642 2 6 0 1.389732 0.000409 0.413976 3 6 0 1.070545 -1.206123 -0.178093 4 6 0 -1.069839 -1.206642 -0.178620 5 6 0 -1.389829 -0.000478 0.413737 6 6 0 -1.070147 1.206247 -0.178072 7 1 0 1.275251 2.124308 0.339798 8 1 0 1.567323 0.000722 1.475586 9 1 0 -1.567563 -0.000742 1.475338 10 1 0 -1.096674 1.281561 -1.249344 11 1 0 -1.276264 2.123363 0.341314 12 1 0 1.095805 1.280823 -1.250003 13 1 0 1.276645 -2.123466 0.340884 14 1 0 1.096444 -1.281030 -1.249388 15 1 0 -1.095190 -1.281281 -1.249946 16 1 0 -1.275600 -2.124234 0.340045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348622 3.7587801 2.3801583 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66473 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52292 -0.50444 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31344 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28743 0.30574 Alpha virt. eigenvalues -- 0.31834 0.34070 0.35697 0.37643 0.38690 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43032 0.48108 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00483 1.01013 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09469 1.12977 1.16186 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25794 1.31747 1.32585 1.32653 Alpha virt. eigenvalues -- 1.36839 1.37299 1.37365 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43866 1.46696 1.47399 1.61230 1.78575 Alpha virt. eigenvalues -- 1.84879 1.86653 1.97389 2.11081 2.63467 Alpha virt. eigenvalues -- 2.69568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342164 0.439002 -0.105829 -0.020020 -0.033016 0.081460 2 C 0.439002 5.281978 0.439459 -0.032961 -0.086030 -0.033018 3 C -0.105829 0.439459 5.342120 0.080875 -0.032965 -0.020019 4 C -0.020020 -0.032961 0.080875 5.342069 0.439460 -0.105767 5 C -0.033016 -0.086030 -0.032965 0.439460 5.281946 0.439007 6 C 0.081460 -0.033018 -0.020019 -0.105767 0.439007 5.342165 7 H 0.392445 -0.044215 0.003247 0.000121 0.000419 -0.009525 8 H -0.043445 0.407758 -0.043446 0.000472 -0.000295 0.000475 9 H 0.000476 -0.000294 0.000471 -0.043471 0.407772 -0.043469 10 H -0.016295 -0.000075 0.000331 0.000914 -0.054270 0.395176 11 H -0.009514 0.000419 0.000121 0.003247 -0.044245 0.392452 12 H 0.395192 -0.054309 0.000913 0.000333 -0.000074 -0.016290 13 H 0.003246 -0.044232 0.392463 -0.009475 0.000417 0.000120 14 H 0.000913 -0.054296 0.395214 -0.016278 -0.000077 0.000332 15 H 0.000333 -0.000077 -0.016281 0.395208 -0.054286 0.000916 16 H 0.000121 0.000417 -0.009480 0.392461 -0.044237 0.003245 7 8 9 10 11 12 1 C 0.392445 -0.043445 0.000476 -0.016295 -0.009514 0.395192 2 C -0.044215 0.407758 -0.000294 -0.000075 0.000419 -0.054309 3 C 0.003247 -0.043446 0.000471 0.000331 0.000121 0.000913 4 C 0.000121 0.000472 -0.043471 0.000914 0.003247 0.000333 5 C 0.000419 -0.000295 0.407772 -0.054270 -0.044245 -0.000074 6 C -0.009525 0.000475 -0.043469 0.395176 0.392452 -0.016290 7 H 0.468331 -0.002366 -0.000007 0.000226 -0.000081 -0.023475 8 H -0.002366 0.469672 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469732 0.002372 -0.002371 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477383 -0.023478 -0.001576 11 H -0.000081 -0.000007 -0.002371 -0.023478 0.468382 0.000228 12 H -0.023475 0.002373 -0.000006 -0.001576 0.000228 0.477419 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000333 0.000121 2 C -0.044232 -0.054296 -0.000077 0.000417 3 C 0.392463 0.395214 -0.016281 -0.009480 4 C -0.009475 -0.016278 0.395208 0.392461 5 C 0.000417 -0.000077 -0.054286 -0.044237 6 C 0.000120 0.000332 0.000916 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468320 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477378 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477380 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468317 Mulliken charges: 1 1 C -0.427231 2 C -0.219527 3 C -0.427195 4 C -0.427187 5 C -0.219523 6 C -0.427260 7 H 0.214973 8 H 0.208784 9 H 0.208763 10 H 0.217659 11 H 0.214940 12 H 0.217631 13 H 0.214944 14 H 0.217640 15 H 0.217632 16 H 0.214958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010743 3 C 0.005389 4 C 0.005402 5 C -0.010761 6 C 0.005339 Electronic spatial extent (au): = 587.7993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0001 Z= -0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8246 YY= -35.7146 ZZ= -36.1421 XY= -0.0019 XZ= -0.0008 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9308 YY= 3.1792 ZZ= 2.7517 XY= -0.0019 XZ= -0.0008 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -0.0058 ZZZ= -1.4139 XYY= 0.0010 XXY= 0.0030 XXZ= 2.2525 XZZ= 0.0009 YZZ= -0.0004 YYZ= 1.4212 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1789 YYYY= -307.7865 ZZZZ= -89.1346 XXXY= -0.0144 XXXZ= -0.0044 YYYX= 0.0006 YYYZ= 0.0032 ZZZX= -0.0001 ZZZY= 0.0018 XXYY= -116.4908 XXZZ= -75.9913 YYZZ= -68.2258 XXYZ= -0.0031 YYXZ= -0.0008 ZZXY= -0.0043 N-N= 2.288318475581D+02 E-N=-9.960094238930D+02 KE= 2.312136596329D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RHF|3-21G|C6H10|JB713|08-Dec-2015|0 ||# opt=(qst2,noeigen) freq hf/3-21g geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.8657095485,-2.2478059778,1.392 0610233|C,-0.5632448821,-0.9512126459,1.7607782314|C,-0.6510953547,0.0 968878041,0.8652814215|C,0.8486101859,-0.3676364051,-0.5894848546|C,1. 3846476004,-1.5542076312,-0.1281555485|C,0.634245716,-2.7122486489,-0. 0614008073|H,-0.7247352057,-3.0467514513,2.0957253168|H,0.0636205963,- 0.8144208278,2.6250015158|H,2.2605783434,-1.4940477848,0.4945097979|H, -0.112065215,-2.8906058258,-0.8132052595|H,1.0645845898,-3.5999867575, 0.3629545605|H,-1.6490073079,-2.4136534784,0.6758517439|H,-0.346502672 5,1.0812006483,1.1680749838|H,-1.4207798318,0.075887013,0.1162158828|H ,0.1147964462,-0.4000339064,-1.3733349958|H,1.4416475501,0.5274164054, -0.5668026422||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD =1.266e-009|RMSF=4.118e-005|Dipole=-0.0441831,-0.0056905,-0.0434487|Qu adrupole=-1.1219235,2.0416955,-0.9197719,1.0087292,3.0680166,-1.020184 3|PG=C01 [X(C6H10)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:49:45 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\Tut part 2\e2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8657095485,-2.2478059778,1.3920610233 C,0,-0.5632448821,-0.9512126459,1.7607782314 C,0,-0.6510953547,0.0968878041,0.8652814215 C,0,0.8486101859,-0.3676364051,-0.5894848546 C,0,1.3846476004,-1.5542076312,-0.1281555485 C,0,0.634245716,-2.7122486489,-0.0614008073 H,0,-0.7247352057,-3.0467514513,2.0957253168 H,0,0.0636205963,-0.8144208278,2.6250015158 H,0,2.2605783434,-1.4940477848,0.4945097979 H,0,-0.112065215,-2.8906058258,-0.8132052595 H,0,1.0645845898,-3.5999867575,0.3629545605 H,0,-1.6490073079,-2.4136534784,0.6758517439 H,0,-0.3465026725,1.0812006483,1.1680749838 H,0,-1.4207798318,0.075887013,0.1162158828 H,0,0.1147964462,-0.4000339064,-1.3733349958 H,0,1.4416475501,0.5274164054,-0.5668026422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1404 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3878 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6433 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.847 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0452 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4186 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6896 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6792 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4564 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4593 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3786 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6442 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8672 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0592 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3664 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.692 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3756 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3673 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0511 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8733 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6419 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6939 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.695 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4501 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4462 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3941 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3991 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0649 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8627 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6261 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6881 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7852 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8506 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0105 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3747 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4306 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9336 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.046 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1899 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3113 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4114 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4447 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0541 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0861 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0578 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5566 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7469 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9837 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4081 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8883 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3485 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9566 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0211 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1216 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3826 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3476 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5098 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0139 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1576 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.015 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4809 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7544 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8681 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4018 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9757 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9779 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3554 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7301 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4715 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9762 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8932 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9052 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.353 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 -0.865710 -2.247806 1.392061 2 6 0 -0.563245 -0.951213 1.760778 3 6 0 -0.651095 0.096888 0.865281 4 6 0 0.848610 -0.367636 -0.589485 5 6 0 1.384648 -1.554208 -0.128156 6 6 0 0.634246 -2.712249 -0.061401 7 1 0 -0.724735 -3.046751 2.095725 8 1 0 0.063621 -0.814421 2.625002 9 1 0 2.260578 -1.494048 0.494510 10 1 0 -0.112065 -2.890606 -0.813205 11 1 0 1.064585 -3.599987 0.362955 12 1 0 -1.649007 -2.413653 0.675852 13 1 0 -0.346503 1.081201 1.168075 14 1 0 -1.420780 0.075887 0.116216 15 1 0 0.114796 -0.400034 -1.373335 16 1 0 1.441648 0.527416 -0.566803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381518 0.000000 3 C 2.412705 1.381357 0.000000 4 C 3.224973 2.803147 2.140384 0.000000 5 C 2.802899 2.779561 2.803084 1.381344 0.000000 6 C 2.139655 2.802779 3.225227 2.412889 1.381527 7 H 1.073933 2.128274 3.376667 4.106510 3.409227 8 H 2.106749 1.076362 2.106636 3.338974 3.142017 9 H 3.338776 3.141987 3.338621 2.106538 1.076376 10 H 2.417513 3.254259 3.468860 2.708934 2.120236 11 H 2.571670 3.408775 4.106431 3.376666 2.128108 12 H 1.074252 2.120066 2.708234 3.467759 3.253942 13 H 3.376689 2.128140 1.073933 2.572244 3.409175 14 H 2.708400 2.120114 1.074223 2.417614 3.253821 15 H 3.467430 3.253645 2.417628 1.074222 2.120168 16 H 4.106447 3.409336 2.572118 1.073931 2.128102 6 7 8 9 10 6 C 0.000000 7 H 2.571364 0.000000 8 H 3.338281 2.425889 0.000000 9 H 2.106658 3.726510 3.134886 0.000000 10 H 1.074244 2.976848 4.020283 3.047939 0.000000 11 H 1.073940 2.551515 3.725341 2.425425 1.808612 12 H 2.417839 1.808627 3.047921 4.020376 2.192479 13 H 4.106548 4.247774 2.425740 3.725918 4.444736 14 H 3.468195 3.762155 3.047966 4.019975 3.372927 15 H 2.708752 4.443457 4.020078 3.047965 2.562842 16 H 3.376797 4.955496 3.726540 2.425562 3.762660 11 12 13 14 15 11 H 0.000000 12 H 2.978065 0.000000 13 H 4.955088 3.762022 0.000000 14 H 4.444093 2.561853 1.808628 0.000000 15 H 3.762512 3.371177 2.977519 2.191633 0.000000 16 H 4.247597 4.443673 2.552246 2.977228 1.808644 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 1.069508 1.206582 -0.178642 2 6 0 1.389732 0.000409 0.413976 3 6 0 1.070545 -1.206123 -0.178093 4 6 0 -1.069839 -1.206642 -0.178620 5 6 0 -1.389829 -0.000478 0.413737 6 6 0 -1.070147 1.206247 -0.178072 7 1 0 1.275251 2.124308 0.339798 8 1 0 1.567323 0.000722 1.475586 9 1 0 -1.567563 -0.000742 1.475338 10 1 0 -1.096674 1.281561 -1.249344 11 1 0 -1.276264 2.123363 0.341314 12 1 0 1.095805 1.280823 -1.250003 13 1 0 1.276645 -2.123466 0.340884 14 1 0 1.096444 -1.281030 -1.249388 15 1 0 -1.095190 -1.281281 -1.249946 16 1 0 -1.275600 -2.124234 0.340045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348622 3.7587801 2.3801583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318475581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\e2.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=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802466 A.U. after 1 cycles NFock= 1 Conv=0.41D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-11 2.65D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.14D-12 3.77D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.69D-14 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-12 4.61D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66473 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52292 -0.50444 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31344 -0.29214 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28743 0.30574 Alpha virt. eigenvalues -- 0.31834 0.34070 0.35697 0.37643 0.38690 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43032 0.48108 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00483 1.01013 1.07038 Alpha virt. eigenvalues -- 1.08304 1.09469 1.12977 1.16186 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25794 1.31747 1.32585 1.32653 Alpha virt. eigenvalues -- 1.36839 1.37299 1.37365 1.40832 1.41335 Alpha virt. eigenvalues -- 1.43866 1.46696 1.47399 1.61230 1.78575 Alpha virt. eigenvalues -- 1.84879 1.86653 1.97389 2.11081 2.63467 Alpha virt. eigenvalues -- 2.69568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342164 0.439002 -0.105829 -0.020020 -0.033016 0.081460 2 C 0.439002 5.281978 0.439459 -0.032961 -0.086030 -0.033018 3 C -0.105829 0.439459 5.342120 0.080875 -0.032965 -0.020019 4 C -0.020020 -0.032961 0.080875 5.342069 0.439460 -0.105767 5 C -0.033016 -0.086030 -0.032965 0.439460 5.281946 0.439007 6 C 0.081460 -0.033018 -0.020019 -0.105767 0.439007 5.342165 7 H 0.392445 -0.044215 0.003247 0.000121 0.000419 -0.009525 8 H -0.043445 0.407758 -0.043446 0.000472 -0.000295 0.000475 9 H 0.000476 -0.000294 0.000471 -0.043471 0.407772 -0.043469 10 H -0.016295 -0.000075 0.000331 0.000914 -0.054270 0.395176 11 H -0.009514 0.000419 0.000121 0.003247 -0.044245 0.392452 12 H 0.395192 -0.054309 0.000913 0.000333 -0.000074 -0.016290 13 H 0.003246 -0.044232 0.392463 -0.009475 0.000417 0.000120 14 H 0.000913 -0.054296 0.395214 -0.016278 -0.000077 0.000332 15 H 0.000333 -0.000077 -0.016281 0.395208 -0.054286 0.000916 16 H 0.000121 0.000417 -0.009480 0.392461 -0.044237 0.003245 7 8 9 10 11 12 1 C 0.392445 -0.043445 0.000476 -0.016295 -0.009514 0.395192 2 C -0.044215 0.407758 -0.000294 -0.000075 0.000419 -0.054309 3 C 0.003247 -0.043446 0.000471 0.000331 0.000121 0.000913 4 C 0.000121 0.000472 -0.043471 0.000914 0.003247 0.000333 5 C 0.000419 -0.000295 0.407772 -0.054270 -0.044245 -0.000074 6 C -0.009525 0.000475 -0.043469 0.395176 0.392452 -0.016290 7 H 0.468331 -0.002366 -0.000007 0.000226 -0.000081 -0.023475 8 H -0.002366 0.469672 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469732 0.002372 -0.002371 -0.000006 10 H 0.000226 -0.000006 0.002372 0.477383 -0.023478 -0.001576 11 H -0.000081 -0.000007 -0.002371 -0.023478 0.468382 0.000228 12 H -0.023475 0.002373 -0.000006 -0.001576 0.000228 0.477419 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000333 0.000121 2 C -0.044232 -0.054296 -0.000077 0.000417 3 C 0.392463 0.395214 -0.016281 -0.009480 4 C -0.009475 -0.016278 0.395208 0.392461 5 C 0.000417 -0.000077 -0.054286 -0.044237 6 C 0.000120 0.000332 0.000916 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468320 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477378 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477380 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468317 Mulliken charges: 1 1 C -0.427231 2 C -0.219527 3 C -0.427195 4 C -0.427187 5 C -0.219523 6 C -0.427260 7 H 0.214973 8 H 0.208784 9 H 0.208763 10 H 0.217659 11 H 0.214940 12 H 0.217631 13 H 0.214944 14 H 0.217640 15 H 0.217632 16 H 0.214958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010743 3 C 0.005389 4 C 0.005402 5 C -0.010761 6 C 0.005339 APT charges: 1 1 C 0.064458 2 C -0.168797 3 C 0.064164 4 C 0.064249 5 C -0.168794 6 C 0.064403 7 H 0.004889 8 H 0.022910 9 H 0.022870 10 H 0.003675 11 H 0.004821 12 H 0.003638 13 H 0.004982 14 H 0.003770 15 H 0.003764 16 H 0.004999 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072986 2 C -0.145887 3 C 0.072916 4 C 0.073012 5 C -0.145925 6 C 0.072898 Electronic spatial extent (au): = 587.7993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0001 Z= -0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8246 YY= -35.7146 ZZ= -36.1421 XY= -0.0019 XZ= -0.0008 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9308 YY= 3.1792 ZZ= 2.7517 XY= -0.0019 XZ= -0.0008 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= -0.0058 ZZZ= -1.4139 XYY= 0.0010 XXY= 0.0030 XXZ= 2.2525 XZZ= 0.0009 YZZ= -0.0004 YYZ= 1.4212 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1789 YYYY= -307.7865 ZZZZ= -89.1346 XXXY= -0.0144 XXXZ= -0.0044 YYYX= 0.0006 YYYZ= 0.0032 ZZZX= -0.0001 ZZZY= 0.0018 XXYY= -116.4908 XXZZ= -75.9913 YYZZ= -68.2258 XXYZ= -0.0031 YYXZ= -0.0008 ZZXY= -0.0043 N-N= 2.288318475581D+02 E-N=-9.960094239568D+02 KE= 2.312136596540D+02 Exact polarizability: 63.749 -0.005 74.240 -0.002 0.010 50.332 Approx polarizability: 59.555 -0.006 74.160 -0.001 0.015 47.592 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 --- -839.9738 -4.0534 -0.0006 -0.0002 -0.0001 1.7906 Low frequencies --- 2.7060 155.1964 382.0524 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2424191 1.1538414 0.3267534 Diagonal vibrational hyperpolarizability: 0.0167842 0.1065205 0.5246653 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 -- -839.9738 155.1961 382.0524 Red. masses -- 8.4488 2.2249 5.3924 Frc consts -- 3.5122 0.0316 0.4637 IR Inten -- 1.6056 0.0000 0.0608 Raman Activ -- 27.0106 0.1943 42.1635 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2260 441.8612 459.2601 Red. masses -- 4.5462 2.1409 2.1394 Frc consts -- 0.4184 0.2463 0.2659 IR Inten -- 0.0001 12.2062 0.0779 Raman Activ -- 21.0924 18.1771 1.7558 Depolar (P) -- 0.7500 0.7500 0.1209 Depolar (U) -- 0.8571 0.8571 0.2157 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.03 0.04 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.09 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.03 0.04 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.14 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.04 -0.01 0.08 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.49 0.00 -0.15 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.44 0.00 -0.19 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.16 0.27 0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.02 -0.03 0.19 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.19 0.13 0.05 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.04 0.01 0.08 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.19 -0.13 0.05 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.16 -0.27 0.07 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.02 0.03 0.19 7 8 9 A A A Frequencies -- 459.7413 494.1974 858.5266 Red. masses -- 1.7274 1.8145 1.4369 Frc consts -- 0.2151 0.2611 0.6240 IR Inten -- 2.6890 0.0416 0.1288 Raman Activ -- 0.6825 8.2153 5.1475 Depolar (P) -- 0.6793 0.1983 0.7304 Depolar (U) -- 0.8090 0.3310 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.01 0.00 0.14 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.00 0.09 -0.03 0.05 -0.09 0.02 0.00 0.04 -0.01 4 6 -0.03 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.04 -0.01 5 6 0.05 0.00 -0.10 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.03 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.02 7 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.06 0.00 0.12 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.20 0.00 -0.07 0.32 0.00 -0.04 0.23 0.00 0.07 10 1 -0.12 0.33 0.04 -0.12 0.32 0.04 -0.22 0.08 -0.01 11 1 0.04 -0.04 0.25 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.06 -0.39 -0.06 0.12 0.32 0.04 0.22 0.08 -0.01 13 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 -0.38 0.03 0.12 14 1 -0.06 0.39 -0.06 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.11 -0.33 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.04 0.04 0.25 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4174 872.1168 886.1918 Red. masses -- 1.2606 1.4579 1.0879 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.7535 71.7524 7.4782 Raman Activ -- 1.1260 6.2485 0.6360 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 -0.01 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 13 1 0.28 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.18 0.18 0.02 16 1 -0.29 0.06 0.05 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2721 1085.1966 1105.8773 Red. masses -- 1.2295 1.0423 1.8277 Frc consts -- 0.6975 0.7232 1.3169 IR Inten -- 0.0001 0.0001 2.6434 Raman Activ -- 0.7737 3.8226 7.1211 Depolar (P) -- 0.7500 0.7500 0.0488 Depolar (U) -- 0.8571 0.8571 0.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 0.04 -0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 -0.02 3 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3019 1131.1527 1160.6815 Red. masses -- 1.0767 1.9133 1.2593 Frc consts -- 0.7947 1.4424 0.9995 IR Inten -- 0.2048 26.4541 0.1548 Raman Activ -- 0.0002 0.1125 19.3222 Depolar (P) -- 0.4161 0.7500 0.3193 Depolar (U) -- 0.5876 0.8571 0.4840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.16 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.16 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.35 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5829 1188.1858 1198.1232 Red. masses -- 1.2209 1.2190 1.2364 Frc consts -- 0.9722 1.0140 1.0457 IR Inten -- 31.5176 0.0000 0.0024 Raman Activ -- 2.9845 5.4320 6.9328 Depolar (P) -- 0.7499 0.1502 0.7500 Depolar (U) -- 0.8571 0.2612 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4378 1396.5541 1403.0695 Red. masses -- 1.2708 1.4487 2.0925 Frc consts -- 1.1115 1.6647 2.4270 IR Inten -- 20.3963 3.5241 2.1066 Raman Activ -- 3.2361 7.0382 2.6113 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.14 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.06 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6424 1423.6088 1583.0410 Red. masses -- 1.8755 1.3467 1.3352 Frc consts -- 2.2207 1.6080 1.9714 IR Inten -- 0.1057 0.0000 10.4158 Raman Activ -- 9.9344 8.8726 0.0176 Depolar (P) -- 0.0502 0.7500 0.7468 Depolar (U) -- 0.0956 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 7 1 0.11 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.01 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7578 1671.4314 1687.0346 Red. masses -- 1.1982 1.2692 1.4427 Frc consts -- 1.8067 2.0891 2.4192 IR Inten -- 0.0001 0.5768 1.7833 Raman Activ -- 9.3323 3.5356 20.7865 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.04 0.00 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.04 0.00 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.14 0.40 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.21 0.02 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.45 -0.08 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.14 0.40 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.11 -0.45 -0.08 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 0.01 -0.07 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.05 -0.14 0.02 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.05 -0.14 0.02 16 1 -0.03 0.19 0.31 -0.03 0.16 0.33 -0.06 0.01 -0.07 31 32 33 A A A Frequencies -- 1687.1802 1747.5957 3302.0271 Red. masses -- 1.2874 2.8556 1.0709 Frc consts -- 2.1591 5.1385 6.8797 IR Inten -- 6.7286 0.0000 0.3942 Raman Activ -- 13.1702 22.2943 20.6649 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.04 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.02 0.04 0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.01 0.02 -0.02 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.04 -0.11 0.19 -0.01 0.00 0.20 0.05 0.23 0.13 8 1 0.00 -0.10 0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.10 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.02 -0.15 -0.03 -0.01 0.30 0.08 0.00 -0.01 0.21 11 1 -0.04 -0.11 0.19 -0.01 0.00 -0.20 0.05 -0.23 -0.14 12 1 -0.02 -0.15 -0.03 -0.01 -0.30 -0.07 0.00 0.01 -0.21 13 1 -0.01 0.17 0.41 0.01 0.00 -0.20 0.04 -0.20 0.12 14 1 -0.10 0.43 -0.08 0.01 -0.30 0.08 0.00 -0.01 -0.17 15 1 0.10 0.43 -0.08 0.01 0.30 -0.08 0.00 0.01 0.17 16 1 0.01 0.17 0.41 0.01 0.00 0.20 0.04 0.21 -0.12 34 35 36 A A A Frequencies -- 3302.9065 3307.3223 3309.0197 Red. masses -- 1.0590 1.0815 1.0754 Frc consts -- 6.8067 6.9702 6.9376 IR Inten -- 0.0109 27.4261 31.0943 Raman Activ -- 26.9560 77.5097 2.2447 Depolar (P) -- 0.7500 0.7013 0.7493 Depolar (U) -- 0.8571 0.8244 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.25 0.15 -0.03 -0.16 -0.09 0.03 0.16 0.10 8 1 0.01 0.00 0.03 0.11 0.00 0.64 0.07 0.00 0.43 9 1 0.01 0.00 -0.03 -0.11 0.00 0.65 0.07 0.00 -0.39 10 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.35 11 1 0.05 -0.25 -0.15 0.03 -0.14 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.34 13 1 -0.06 0.27 -0.16 -0.03 0.16 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.07 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.40 0.00 0.00 0.05 0.00 0.02 0.36 16 1 -0.06 -0.27 0.16 0.03 0.14 -0.08 0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.5363 3324.6742 3379.8269 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8457 6.9320 7.5048 IR Inten -- 30.9581 1.0996 0.0005 Raman Activ -- 0.3329 361.9030 23.4226 Depolar (P) -- 0.5893 0.0785 0.7500 Depolar (U) -- 0.7416 0.1456 0.8571 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 -0.02 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 -0.02 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 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 13 1 0.06 -0.29 0.17 0.06 -0.27 0.16 0.07 -0.33 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 -0.06 -0.29 0.17 -0.06 -0.27 0.16 0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.9262 3396.8879 3403.7113 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5213 7.5734 7.6032 IR Inten -- 1.5729 12.5356 40.0948 Raman Activ -- 36.0677 92.1270 97.6251 Depolar (P) -- 0.7500 0.7500 0.6044 Depolar (U) -- 0.8571 0.8571 0.7534 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 0.00 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 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -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 0.00 0.02 0.04 7 1 -0.07 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.16 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.32 0.18 -0.07 0.32 0.18 0.06 -0.30 -0.16 12 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.19 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 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 -- 397.97046 480.14014 758.24420 X 1.00000 -0.00014 -0.00001 Y 0.00014 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53486 3.75878 2.38016 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.4 (Joules/Mol) 95.30291 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.29 549.69 568.64 635.74 660.77 (Kelvin) 661.46 711.04 1235.23 1245.14 1254.78 1275.03 1411.83 1561.35 1591.11 1610.42 1627.47 1669.96 1672.70 1709.53 1723.83 1753.06 2009.33 2018.70 2039.67 2048.25 2277.64 2301.69 2404.81 2427.26 2427.47 2514.40 4750.87 4752.14 4758.49 4760.94 4773.19 4783.46 4862.81 4868.71 4887.36 4897.18 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.942 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257415D-56 -56.589366 -130.301832 Total V=0 0.185381D+14 13.268065 30.550849 Vib (Bot) 0.646362D-69 -69.189524 -159.314767 Vib (Bot) 1 0.130454D+01 0.115459 0.265853 Vib (Bot) 2 0.472568D+00 -0.325536 -0.749574 Vib (Bot) 3 0.452544D+00 -0.344340 -0.792871 Vib (Bot) 4 0.390654D+00 -0.408208 -0.939933 Vib (Bot) 5 0.370579D+00 -0.431119 -0.992689 Vib (Bot) 6 0.370044D+00 -0.431747 -0.994134 Vib (Bot) 7 0.334275D+00 -0.475897 -1.095793 Vib (V=0) 0.465487D+01 0.667908 1.537914 Vib (V=0) 1 0.189708D+01 0.278086 0.640316 Vib (V=0) 2 0.118798D+01 0.074810 0.172257 Vib (V=0) 3 0.117439D+01 0.069811 0.160745 Vib (V=0) 4 0.113452D+01 0.054811 0.126206 Vib (V=0) 5 0.112236D+01 0.050131 0.115431 Vib (V=0) 6 0.112204D+01 0.050008 0.115148 Vib (V=0) 7 0.110145D+01 0.041964 0.096625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134360 11.822302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104472 -0.000061914 -0.000073967 2 6 -0.000064630 0.000073734 -0.000007985 3 6 -0.000022504 -0.000001353 0.000101500 4 6 0.000082328 -0.000040576 -0.000010849 5 6 0.000028790 0.000056676 -0.000055045 6 6 -0.000098525 -0.000004152 0.000093238 7 1 -0.000033313 0.000012677 0.000020378 8 1 0.000025457 -0.000003620 -0.000017486 9 1 -0.000019717 0.000010933 0.000018575 10 1 0.000007621 0.000005313 -0.000010177 11 1 0.000006140 -0.000011576 -0.000036033 12 1 -0.000000904 -0.000007034 0.000003874 13 1 -0.000014750 0.000000797 0.000005424 14 1 -0.000011486 -0.000008141 0.000002592 15 1 0.000004083 -0.000016505 -0.000012464 16 1 0.000006939 -0.000005257 -0.000021575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104472 RMS 0.000041182 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094494 RMS 0.000017964 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 --- -0.07801 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03119 0.03763 0.03993 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06644 0.06913 0.07537 Eigenvalues --- 0.08519 0.08740 0.10155 0.13074 0.13199 Eigenvalues --- 0.14248 0.16303 0.22099 0.38562 0.38612 Eigenvalues --- 0.38964 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39883 0.40186 0.40265 0.48021 Eigenvalues --- 0.48507 0.57779 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55534 -0.55495 -0.15005 -0.15005 0.14989 R10 D41 D6 D34 D21 1 0.14988 -0.11765 0.11749 -0.11745 0.11744 Angle between quadratic step and forces= 86.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045334 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.00004 0.00000 -0.00014 -0.00014 2.61055 R2 4.04336 -0.00006 0.00000 0.00062 0.00062 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.61039 -0.00005 0.00000 0.00017 0.00017 2.61055 R6 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R7 4.04474 0.00009 0.00000 -0.00076 -0.00076 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R10 2.61036 -0.00005 0.00000 0.00019 0.00019 2.61055 R11 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61071 0.00004 0.00000 -0.00016 -0.00016 2.61055 R14 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80446 0.00001 0.00000 -0.00004 -0.00004 1.80442 A2 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A3 2.07427 0.00000 0.00000 0.00011 0.00011 2.07439 A4 1.76357 0.00002 0.00000 0.00049 0.00049 1.76406 A5 1.59555 0.00000 0.00000 -0.00043 -0.00043 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12370 0.00000 0.00000 0.00009 0.00009 2.12379 A8 2.05000 0.00000 0.00000 -0.00011 -0.00011 2.04989 A9 2.05005 0.00000 0.00000 -0.00016 -0.00016 2.04989 A10 1.80430 -0.00001 0.00000 0.00012 0.00012 1.80442 A11 2.08818 0.00000 0.00000 -0.00009 -0.00009 2.08810 A12 2.07462 -0.00001 0.00000 -0.00024 -0.00024 2.07439 A13 1.76382 0.00001 0.00000 0.00024 0.00024 1.76406 A14 1.59465 0.00001 0.00000 0.00048 0.00048 1.59512 A15 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A16 1.80424 -0.00001 0.00000 0.00017 0.00017 1.80442 A17 1.59466 0.00001 0.00000 0.00046 0.00046 1.59512 A18 1.76367 0.00002 0.00000 0.00039 0.00039 1.76406 A19 2.07473 -0.00001 0.00000 -0.00034 -0.00034 2.07439 A20 2.08814 0.00000 0.00000 -0.00005 -0.00005 2.08810 A21 2.00179 0.00000 0.00000 -0.00013 -0.00013 2.00165 A22 2.12398 0.00000 0.00000 -0.00019 -0.00019 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04982 0.00000 0.00000 0.00007 0.00007 2.04989 A25 1.80457 0.00001 0.00000 -0.00015 -0.00015 1.80442 A26 1.59522 0.00001 0.00000 -0.00009 -0.00009 1.59512 A27 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A28 2.07454 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A29 2.08787 0.00000 0.00000 0.00023 0.00023 2.08810 A30 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 1.13071 0.00000 0.00000 -0.00057 -0.00057 1.13015 D2 -1.63800 0.00001 0.00000 0.00000 0.00000 -1.63801 D3 3.07196 0.00002 0.00000 -0.00002 -0.00002 3.07194 D4 0.30325 0.00003 0.00000 0.00054 0.00054 0.30379 D5 -0.60093 -0.00001 0.00000 -0.00007 -0.00007 -0.60100 D6 2.91354 0.00000 0.00000 0.00049 0.00049 2.91404 D7 -0.00080 0.00001 0.00000 0.00080 0.00080 0.00000 D8 -2.09771 0.00001 0.00000 0.00102 0.00102 -2.09669 D9 2.16964 0.00001 0.00000 0.00106 0.00106 2.17070 D10 -2.17139 0.00000 0.00000 0.00069 0.00069 -2.17070 D11 2.01489 0.00000 0.00000 0.00091 0.00091 2.01580 D12 -0.00094 0.00000 0.00000 0.00095 0.00095 0.00000 D13 2.09590 0.00000 0.00000 0.00079 0.00079 2.09669 D14 -0.00101 0.00001 0.00000 0.00101 0.00101 0.00000 D15 -2.01684 0.00001 0.00000 0.00105 0.00105 -2.01580 D16 -1.13005 0.00001 0.00000 -0.00010 -0.00010 -1.13015 D17 -3.07149 0.00000 0.00000 -0.00045 -0.00045 -3.07194 D18 0.60054 0.00001 0.00000 0.00046 0.00046 0.60100 D19 1.63866 0.00000 0.00000 -0.00066 -0.00066 1.63800 D20 -0.30279 -0.00001 0.00000 -0.00100 -0.00100 -0.30379 D21 -2.91394 0.00000 0.00000 -0.00009 -0.00009 -2.91404 D22 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D23 2.09652 -0.00001 0.00000 0.00017 0.00017 2.09669 D24 -2.17089 -0.00001 0.00000 0.00019 0.00019 -2.17070 D25 2.17028 0.00001 0.00000 0.00042 0.00042 2.17070 D26 -2.01603 -0.00001 0.00000 0.00023 0.00023 -2.01580 D27 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D28 -2.09715 0.00001 0.00000 0.00046 0.00046 -2.09669 D29 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D30 2.01552 0.00000 0.00000 0.00028 0.00028 2.01580 D31 1.13018 -0.00001 0.00000 -0.00003 -0.00003 1.13015 D32 -1.63831 0.00000 0.00000 0.00030 0.00030 -1.63801 D33 -0.60043 -0.00001 0.00000 -0.00057 -0.00057 -0.60100 D34 2.91428 0.00000 0.00000 -0.00024 -0.00024 2.91404 D35 3.07139 0.00001 0.00000 0.00055 0.00055 3.07194 D36 0.30291 0.00002 0.00000 0.00088 0.00088 0.30379 D37 -1.12975 -0.00001 0.00000 -0.00039 -0.00039 -1.13015 D38 0.60164 0.00001 0.00000 -0.00065 -0.00065 0.60100 D39 -3.07136 -0.00002 0.00000 -0.00058 -0.00058 -3.07194 D40 1.63875 -0.00001 0.00000 -0.00074 -0.00074 1.63800 D41 -2.91304 0.00000 0.00000 -0.00099 -0.00099 -2.91404 D42 -0.30287 -0.00003 0.00000 -0.00092 -0.00092 -0.30379 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001903 0.001800 NO RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-2.457371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|3-21G|C6H10|JB713|08-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.8657095485,-2.2478059778,1.3920610233|C,-0. 5632448821,-0.9512126459,1.7607782314|C,-0.6510953547,0.0968878041,0.8 652814215|C,0.8486101859,-0.3676364051,-0.5894848546|C,1.3846476004,-1 .5542076312,-0.1281555485|C,0.634245716,-2.7122486489,-0.0614008073|H, -0.7247352057,-3.0467514513,2.0957253168|H,0.0636205963,-0.8144208278, 2.6250015158|H,2.2605783434,-1.4940477848,0.4945097979|H,-0.112065215, -2.8906058258,-0.8132052595|H,1.0645845898,-3.5999867575,0.3629545605| H,-1.6490073079,-2.4136534784,0.6758517439|H,-0.3465026725,1.081200648 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:49:54 2015.