Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5160. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- qts2_boat_opt_lh2313_restructured --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.033 -2.75717 -0.4101 C -1.12516 -1.56918 0.14886 C -0.57637 -0.29412 -0.44255 C 0.51156 0.04587 0.61201 C 0.3299 -1.11447 1.55932 C 1.22774 -2.05089 1.78123 H -1.42899 -3.63701 0.06025 H -1.60692 -1.46642 1.10653 H -0.62141 -1.15795 2.06221 H 2.18779 -2.04127 1.29845 H 1.04285 -2.86465 2.45633 H -0.55958 -2.89927 -1.36432 H -1.32094 0.49326 -0.50634 H -0.1593 -0.43508 -1.43397 H 1.50587 0.08532 0.18015 H 0.31705 1.00516 1.08146 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50089 0.04253 0.60167 C 0.31924 -1.11781 1.54898 C 1.21707 -2.05423 1.77089 C -1.04367 -2.7605 -0.42044 C -1.13583 -1.57251 0.13852 C -0.58703 -0.29745 -0.45289 H 0.30638 1.00183 1.07112 H -0.63208 -1.16129 2.05187 H -1.61759 -1.46975 1.09619 H -0.16997 -0.43842 -1.44431 H -1.33161 0.48993 -0.51668 H 1.49521 0.08199 0.16981 H 1.03219 -2.86798 2.44599 H 2.17712 -2.04461 1.28811 H -0.57025 -2.90261 -1.37466 H -1.43966 -3.64034 0.04991 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)= 0.77284182 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 2.4872 2.6812 0.1821 0.1940 1.0654 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 2.0403 0.0096 0.0096 5 2.8514 2.6910 -0.1821 -0.1604 0.8807 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 2.0404 -0.0096 -0.0096 10 2.8514 2.6567 -0.1821 -0.1947 1.0690 11 2.0499 2.0403 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6474 0.1821 0.1602 0.8798 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0404 0.0096 0.0096 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1186 1.4253 0.3134 0.3066 0.9786 18 2.1270 2.1171 -0.0797 -0.0099 0.1237 19 2.1262 2.0978 -0.0783 -0.0284 0.3624 20 1.7116 1.7029 0.1146 -0.0087 -0.0757 21 1.9000 1.8255 0.0302 -0.0745 -2.4705 22 2.0300 2.0363 -0.0750 0.0064 -0.0847 23 2.1783 2.1849 0.0000 0.0066 24 2.0888 2.0574 -0.0364 -0.0314 0.8614 25 2.0160 2.0383 0.0364 0.0223 0.6124 26 1.7453 1.4390 -0.3132 -0.3064 0.9780 27 1.9676 2.0952 0.0797 0.1276 1.6010 28 1.9695 2.0771 0.0783 0.1075 1.3725 29 1.9408 1.8833 -0.1145 -0.0575 0.5021 30 1.9603 1.9303 -0.0304 -0.0300 0.9855 31 1.8800 1.9514 0.0750 0.0714 0.9525 32 1.7453 1.4401 -0.3134 -0.3052 0.9740 33 1.9604 2.0159 -0.0302 0.0555 -1.8409 34 1.9408 1.9209 -0.1146 -0.0199 0.1733 35 1.9695 2.0656 0.0783 0.0961 1.2262 36 1.9676 2.0841 0.0797 0.1165 1.4625 37 1.8800 1.8962 0.0750 0.0163 0.2168 38 2.1784 2.1719 0.0000 -0.0064 39 2.0159 2.0620 0.0364 0.0461 1.2645 40 2.0888 2.0479 -0.0364 -0.0409 1.1225 41 1.1188 1.4265 0.3132 0.3077 0.9822 42 1.8995 1.9123 0.0304 0.0128 0.4206 43 1.7118 1.7530 0.1145 0.0412 0.3600 44 2.1262 2.0909 -0.0783 -0.0353 0.4504 45 2.1270 2.1081 -0.0797 -0.0188 0.2363 46 2.0300 2.0048 -0.0750 -0.0252 0.3363 47 1.6736 1.8203 0.1639 0.1467 0.8952 48 -1.4489 -1.2409 0.1633 0.2079 1.2736 49 3.1258 -2.8253 -2.6726 -5.9512 2.2267 50 0.0033 0.3966 0.4683 0.3932 0.8396 51 -0.0191 0.0387 -0.0328 0.0577 -1.7603 52 -3.1416 -3.0226 3.1082 0.1189 0.0383 53 0.0000 0.0023 0.0000 0.0023 54 -2.0418 -2.0707 -0.0255 -0.0289 1.1350 55 2.1222 2.0958 -0.0200 -0.0264 1.3193 56 -2.1223 -2.1039 0.0201 0.0184 0.9134 57 2.1191 2.1062 -0.0054 -0.0129 58 -0.0001 -0.0105 0.0001 -0.0104 59 2.0415 2.0819 0.0256 0.0404 1.5771 60 -0.0002 0.0089 0.0001 0.0092 61 -2.1195 -2.1078 0.0056 0.0117 62 -2.0019 -1.8279 0.1643 0.1739 1.0589 63 2.2189 2.5990 -2.6725 0.3801 -0.1422 64 0.0842 0.0816 -0.0327 -0.0025 0.0775 65 1.1213 1.2341 0.1642 0.1128 0.6870 66 -0.9411 -0.6221 0.4691 0.3189 0.6799 67 -3.0758 -3.1395 -0.0328 -0.0637 1.9433 68 0.0000 -0.0014 0.0000 -0.0014 69 2.0927 2.0564 -0.0256 -0.0364 1.4204 70 -2.0821 -2.0721 -0.0201 0.0100 -0.4989 71 2.0821 2.0791 0.0200 -0.0030 -0.1507 72 -2.1083 -2.1463 -0.0056 -0.0380 73 0.0000 0.0084 -0.0001 0.0084 74 -2.0927 -2.0646 0.0255 0.0281 1.1043 75 0.0000 -0.0068 -0.0001 -0.0068 76 2.1084 2.1479 0.0054 0.0396 77 2.0014 1.8587 -0.1639 -0.1427 0.8709 78 -1.1224 -1.3403 -0.1633 -0.2180 1.3351 79 -0.0846 -0.1484 0.0328 -0.0637 -1.9433 80 3.0748 2.9358 -3.1082 -0.1389 0.0447 81 -2.2194 -2.5247 2.6726 -0.3053 -0.1142 82 0.9400 0.5595 -0.4683 -0.3806 0.8126 83 -1.6734 -1.8525 -0.1643 -0.1792 1.0908 84 0.0188 0.0301 0.0327 0.0113 0.3454 85 -3.1260 2.7330 2.6725 5.8590 2.1923 86 1.4497 1.3461 -0.1642 -0.1037 0.6314 87 -3.1413 -3.0545 0.0328 0.0868 2.6492 88 -0.0029 -0.3516 -0.4691 -0.3487 0.7434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3162 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) 1.424 1.5089 1.3161 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) 1.4059 1.5089 1.3162 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) 1.4009 1.3161 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) 81.6615 64.0919 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.3018 121.8667 112.7354 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1967 121.8236 112.8461 estimate D2E/DX2 ! ! A4 A(6,1,7) 97.5685 98.0659 111.2 estimate D2E/DX2 ! ! A5 A(6,1,12) 104.5926 108.8633 112.3207 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.6737 116.3095 107.7138 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1866 124.8076 124.8103 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.8795 119.6772 115.5031 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.7844 115.5069 119.6789 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.4471 100.0 64.105 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0452 112.7364 121.8666 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.0068 112.8457 121.8239 estimate D2E/DX2 ! ! A13 A(4,3,13) 107.9064 111.201 98.0776 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.6008 112.3193 108.8317 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.8074 107.7137 116.3092 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.5129 100.0 64.0919 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.503 112.3207 108.8633 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.0621 111.2 98.0659 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.3501 112.8461 121.8236 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.4126 112.7354 121.8667 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.6453 107.7138 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.443 124.8103 124.8076 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.1423 115.5031 119.6772 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3373 119.6789 115.5069 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.7329 64.105 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 109.5652 108.8317 112.3193 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.4401 98.0776 111.201 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.8022 121.8239 112.8457 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.7878 121.8666 112.7364 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.8641 116.3092 107.7137 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 104.2977 95.8911 114.6734 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.1012 -83.0149 -64.3066 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -161.8794 179.0979 -127.1606 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.7218 0.1918 53.8594 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.2152 -1.0918 -4.8491 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -173.1836 -179.9979 176.1708 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1328 -0.0002 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.6416 -116.9847 -119.9044 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.0778 121.5906 119.2973 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.5469 -121.5984 -119.2958 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.6788 121.417 120.7998 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.6018 -0.0076 0.0015 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.2849 116.9705 119.9055 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.5106 -0.014 0.0011 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.77 -121.4387 -120.7973 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -104.7327 -114.6983 -95.8761 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 148.9112 127.1343 -179.1072 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 4.6773 4.8225 1.0747 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.7115 64.2486 83.0643 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6446 -53.9189 -0.1668 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -179.8785 -176.2306 -179.9849 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0804 0.0 -0.0002 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.821 119.9055 116.9705 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7213 -119.2958 -121.5984 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.1244 119.2973 121.5906 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.9741 -120.7973 -121.4387 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.4835 0.0015 -0.0076 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.2923 -119.9044 -116.9847 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.3909 0.0011 -0.014 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.0667 120.7998 121.417 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 106.4945 114.6734 95.8911 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -76.7956 -64.3066 -83.0149 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -8.5 -4.8491 -1.0918 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 168.2099 176.1708 -179.9979 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6555 -127.1606 179.0979 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 32.0543 53.8594 0.1918 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -106.1415 -95.8761 -114.6983 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 1.7221 1.0747 4.8225 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.5867 -179.1072 127.1343 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 77.1244 83.0643 64.2486 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.0121 -179.9849 -176.2306 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -20.1474 -0.1668 -53.9189 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 -0.712102 -2.790355 -0.165560 2 6 0 -1.126214 -1.465877 0.129976 3 6 0 -0.918495 -0.334576 -0.709556 4 6 0 0.752278 0.159902 0.898831 5 6 0 0.286571 -1.032886 1.479228 6 6 0 0.982102 -2.248769 1.457799 7 1 0 -1.136523 -3.638777 0.349526 8 1 0 -1.570935 -1.280367 1.093091 9 1 0 -0.643280 -1.004535 2.021773 10 1 0 1.956235 -2.301663 0.995158 11 1 0 0.790750 -3.007954 2.200949 12 1 0 -0.163675 -2.998359 -1.072051 13 1 0 -1.630339 0.476921 -0.708904 14 1 0 -0.476672 -0.479775 -1.683968 15 1 0 1.764608 0.186738 0.524358 16 1 0 0.536772 1.102449 1.378861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418828 0.000000 3 C 2.523763 1.424010 0.000000 4 C 3.461409 2.600582 2.371265 0.000000 5 C 2.606027 2.000981 2.594340 1.405876 0.000000 6 C 2.408098 2.611711 3.460322 2.483336 1.400926 7 H 1.079475 2.183987 3.476627 4.277764 3.176805 8 H 2.145195 1.076931 2.137694 2.740333 1.913289 9 H 2.824591 2.006230 2.825729 2.136467 1.076931 10 H 2.950611 3.308863 3.878086 2.741914 2.152184 11 H 2.811810 3.215848 4.305753 3.425245 2.162399 12 H 1.079705 2.172522 2.792292 3.833791 3.251896 13 H 3.437074 2.175391 1.079468 2.891742 3.277497 14 H 2.774846 2.164416 1.079707 2.930931 3.300649 15 H 3.933594 3.353137 2.998892 1.079705 2.140994 16 H 4.370223 3.304775 2.923068 1.079475 2.152285 6 7 8 9 10 6 C 0.000000 7 H 2.765676 0.000000 8 H 2.754780 2.510717 0.000000 9 H 2.123218 3.158945 1.341296 0.000000 10 H 1.079707 3.430724 3.673358 3.081227 0.000000 11 H 1.079468 2.745922 3.128811 2.470270 1.819652 12 H 2.876600 1.837783 3.101567 3.711752 3.041834 13 H 4.353026 4.278212 2.517693 3.259692 4.846428 14 H 3.889481 3.814419 3.090375 3.746418 4.051670 15 H 2.723109 4.804341 3.688048 3.075599 2.539787 16 H 3.381599 5.132122 3.194042 2.499048 3.708110 11 12 13 14 15 11 H 0.000000 12 H 3.409332 0.000000 13 H 5.145218 3.789532 0.000000 14 H 4.805271 2.610686 1.788005 0.000000 15 H 3.737033 4.051128 3.623645 3.216252 0.000000 16 H 4.199494 4.828480 3.073502 3.593246 1.753933 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 1.189739 1.277194 -0.195797 2 6 0 1.014876 0.015925 0.430059 3 6 0 1.211569 -1.246473 -0.198802 4 6 0 -1.159625 -1.264821 -0.197847 5 6 0 -0.985838 -0.016335 0.424704 6 6 0 -1.217628 1.217838 -0.196332 7 1 0 1.309586 2.179458 0.384566 8 1 0 0.636775 0.002170 1.438341 9 1 0 -0.704269 -0.001822 1.464073 10 1 0 -1.579811 1.247329 -1.213053 11 1 0 -1.435141 2.098564 0.388697 12 1 0 1.460712 1.332640 -1.239474 13 1 0 1.550250 -2.091978 0.380566 14 1 0 1.591291 -1.274601 -1.209143 15 1 0 -1.624700 -1.291727 -1.171882 16 1 0 -1.523242 -2.099999 0.381400 --------------------------------------------------------------------- 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 228.6702582716 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) = -231.438251139 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 5.273358 0.503376 -0.071368 -0.004581 -0.061211 -0.011490 2 C 0.503376 5.851841 0.438570 -0.062659 -0.500002 -0.065806 3 C -0.071368 0.438570 5.248491 0.074715 -0.058293 -0.004413 4 C -0.004581 -0.062659 0.074715 5.267436 0.433230 -0.078533 5 C -0.061211 -0.500002 -0.058293 0.433230 5.856222 0.495520 6 C -0.011490 -0.065806 -0.004413 -0.078533 0.495520 5.295570 7 H 0.390810 -0.047470 0.001842 -0.000030 0.000732 -0.001214 8 H -0.045145 0.415394 -0.046736 0.001415 -0.032828 0.001033 9 H 0.001597 -0.045754 0.002442 -0.042000 0.423535 -0.043814 10 H -0.000885 0.001029 0.000144 0.000232 -0.053302 0.397922 11 H -0.001262 0.000899 -0.000029 0.002155 -0.050021 0.392516 12 H 0.393628 -0.050844 0.000675 0.000151 0.001238 -0.001225 13 H 0.001961 -0.047700 0.390240 -0.002369 0.000423 -0.000016 14 H 0.000193 -0.052306 0.392194 -0.001204 0.001392 0.000155 15 H 0.000138 0.001192 -0.000651 0.396093 -0.055006 -0.000614 16 H -0.000012 0.000511 -0.002070 0.391000 -0.050164 0.002394 7 8 9 10 11 12 1 C 0.390810 -0.045145 0.001597 -0.000885 -0.001262 0.393628 2 C -0.047470 0.415394 -0.045754 0.001029 0.000899 -0.050844 3 C 0.001842 -0.046736 0.002442 0.000144 -0.000029 0.000675 4 C -0.000030 0.001415 -0.042000 0.000232 0.002155 0.000151 5 C 0.000732 -0.032828 0.423535 -0.053302 -0.050021 0.001238 6 C -0.001214 0.001033 -0.043814 0.397922 0.392516 -0.001225 7 H 0.457831 -0.000715 0.000102 0.000003 -0.000124 -0.021898 8 H -0.000715 0.493338 -0.020880 -0.000062 0.000120 0.001954 9 H 0.000102 -0.020880 0.472775 0.002000 -0.000893 -0.000068 10 H 0.000003 -0.000062 0.002000 0.467148 -0.023851 -0.000159 11 H -0.000124 0.000120 -0.000893 -0.023851 0.467009 0.000009 12 H -0.021898 0.001954 -0.000068 -0.000159 0.000009 0.460554 13 H -0.000044 -0.001840 0.000095 0.000001 0.000000 -0.000010 14 H 0.000020 0.002226 -0.000081 -0.000016 0.000001 0.001490 15 H 0.000001 -0.000074 0.002251 0.001684 0.000039 -0.000015 16 H -0.000001 0.000120 -0.002196 -0.000003 -0.000062 0.000001 13 14 15 16 1 C 0.001961 0.000193 0.000138 -0.000012 2 C -0.047700 -0.052306 0.001192 0.000511 3 C 0.390240 0.392194 -0.000651 -0.002070 4 C -0.002369 -0.001204 0.396093 0.391000 5 C 0.000423 0.001392 -0.055006 -0.050164 6 C -0.000016 0.000155 -0.000614 0.002394 7 H -0.000044 0.000020 0.000001 -0.000001 8 H -0.001840 0.002226 -0.000074 0.000120 9 H 0.000095 -0.000081 0.002251 -0.002196 10 H 0.000001 -0.000016 0.001684 -0.000003 11 H 0.000000 0.000001 0.000039 -0.000062 12 H -0.000010 0.001490 -0.000015 0.000001 13 H 0.471158 -0.028346 0.000005 -0.000117 14 H -0.028346 0.475512 -0.000155 0.000010 15 H 0.000005 -0.000155 0.483933 -0.032977 16 H -0.000117 0.000010 -0.032977 0.483411 Mulliken charges: 1 1 C -0.369105 2 C -0.340271 3 C -0.365752 4 C -0.375050 5 C -0.351465 6 C -0.377987 7 H 0.220154 8 H 0.232679 9 H 0.250889 10 H 0.208112 11 H 0.213493 12 H 0.214521 13 H 0.216559 14 H 0.208915 15 H 0.204155 16 H 0.210153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065570 2 C -0.107591 3 C 0.059721 4 C 0.039258 5 C -0.100576 6 C 0.043618 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= 2.286702582716D+02 E-N=-9.952803810564D+02 KE= 2.310968007672D+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 -0.027908452 0.059491561 -0.002256327 2 6 -0.085349977 -0.061126840 -0.125118370 3 6 -0.001062146 -0.033361559 0.015308436 4 6 0.001214559 -0.017433825 0.013332786 5 6 0.136346729 0.006649201 0.103327940 6 6 -0.004242079 0.050709149 0.017318056 7 1 0.008452666 0.007035283 0.005866069 8 1 -0.037178234 -0.014478443 -0.043991594 9 1 0.039579929 0.010041480 0.025693990 10 1 -0.006765300 0.000723992 -0.004202302 11 1 -0.010170537 -0.000560467 -0.010362543 12 1 -0.002990414 0.002908380 0.003809149 13 1 0.009706628 0.002989266 0.015023028 14 1 0.005365022 -0.002539997 0.006472706 15 1 -0.005900160 -0.008589705 -0.011067185 16 1 -0.019098234 -0.002457477 -0.009153839 ------------------------------------------------------------------- Cartesian Forces: Max 0.136346729 RMS 0.038847964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105367896 RMS 0.031749762 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 D11 D26 D15 1 0.22870 0.22422 0.22301 0.22267 0.22132 D12 D30 D27 D23 D28 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 0.06789 -0.06789 0.02007 0.05656 2 R2 -0.57862 0.57862 0.01339 0.01793 3 R3 0.00422 -0.00422 -0.01436 0.01826 4 R4 0.00350 -0.00350 -0.01627 0.02046 5 R5 -0.06575 0.06575 -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 -0.00421 0.00421 0.06522 0.04295 9 R9 -0.00350 0.00350 -0.00311 0.05091 10 R10 -0.06749 0.06749 0.00622 0.05151 11 R11 -0.00350 0.00350 0.00049 0.05209 12 R12 -0.00422 0.00422 -0.00592 0.05360 13 R13 0.06534 -0.06534 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 0.00421 -0.00421 0.00961 0.07600 17 A1 0.11343 -0.11343 0.00221 0.07762 18 A2 -0.01300 0.01300 -0.00422 0.08127 19 A3 -0.01423 0.01423 0.00198 0.08272 20 A4 0.03426 -0.03426 0.00047 0.08755 21 A5 0.00104 -0.00104 0.00125 0.08763 22 A6 -0.01341 0.01341 -0.02955 0.10212 23 A7 0.00037 -0.00037 -0.06896 0.10399 24 A8 -0.01287 0.01287 -0.00421 0.12379 25 A9 0.01228 -0.01228 -0.00095 0.15945 26 A10 -0.11347 0.11347 0.00015 0.15971 27 A11 0.03667 -0.03667 0.00119 0.17506 28 A12 0.03045 -0.03045 0.04990 0.21970 29 A13 -0.03952 0.03952 0.00112 0.36028 30 A14 -0.00807 0.00807 -0.00270 0.36030 31 A15 0.02844 -0.02844 -0.00068 0.36030 32 A16 -0.11219 0.11219 -0.00254 0.36030 33 A17 -0.00489 0.00489 -0.00113 0.36056 34 A18 -0.03828 0.03828 -0.00299 0.36058 35 A19 0.03874 -0.03874 -0.00052 0.36058 36 A20 0.04112 -0.04112 -0.00321 0.36059 37 A21 0.03110 -0.03110 -0.01048 0.36368 38 A22 -0.00013 0.00013 -0.01324 0.36368 39 A23 0.01379 -0.01379 -0.02204 0.38491 40 A24 -0.01385 0.01385 -0.01012 0.40678 41 A25 0.11251 -0.11251 -0.02178 0.43362 42 A26 0.00765 -0.00765 -0.05699 0.44208 43 A27 0.03815 -0.03815 0.000001000.00000 44 A28 -0.02465 0.02465 0.000001000.00000 45 A29 -0.02100 0.02100 0.000001000.00000 46 A30 -0.02173 0.02173 0.000001000.00000 47 D1 0.05587 -0.05587 0.000001000.00000 48 D2 0.05874 -0.05874 0.000001000.00000 49 D3 0.16552 -0.16552 0.000001000.00000 50 D4 0.16840 -0.16840 0.000001000.00000 51 D5 -0.00963 0.00963 0.000001000.00000 52 D6 -0.00676 0.00676 0.000001000.00000 53 D7 0.00044 -0.00044 0.000001000.00000 54 D8 -0.01025 0.01025 0.000001000.00000 55 D9 -0.00879 0.00879 0.000001000.00000 56 D10 0.00908 -0.00908 0.000001000.00000 57 D11 -0.00161 0.00161 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 0.00102 -0.00102 0.000001000.00000 62 D16 0.05784 -0.05784 0.000001000.00000 63 D17 0.16634 -0.16634 0.000001000.00000 64 D18 -0.01113 0.01113 0.000001000.00000 65 D19 0.05396 -0.05396 0.000001000.00000 66 D20 0.16246 -0.16246 0.000001000.00000 67 D21 -0.01501 0.01501 0.000001000.00000 68 D22 0.00031 -0.00031 0.000001000.00000 69 D23 -0.00984 0.00984 0.000001000.00000 70 D24 -0.00299 0.00299 0.000001000.00000 71 D25 0.00413 -0.00413 0.000001000.00000 72 D26 -0.00602 0.00602 0.000001000.00000 73 D27 0.00084 -0.00084 0.000001000.00000 74 D28 0.00848 -0.00848 0.000001000.00000 75 D29 -0.00167 0.00167 0.000001000.00000 76 D30 0.00519 -0.00519 0.000001000.00000 77 D31 -0.05602 0.05602 0.000001000.00000 78 D32 -0.06047 0.06047 0.000001000.00000 79 D33 0.00535 -0.00535 0.000001000.00000 80 D34 0.00091 -0.00091 0.000001000.00000 81 D35 -0.15960 0.15960 0.000001000.00000 82 D36 -0.16405 0.16405 0.000001000.00000 83 D37 -0.05777 0.05777 0.000001000.00000 84 D38 0.01269 -0.01269 0.000001000.00000 85 D39 -0.16924 0.16924 0.000001000.00000 86 D40 -0.05419 0.05419 0.000001000.00000 87 D41 0.01628 -0.01628 0.000001000.00000 88 D42 -0.16565 0.16565 0.000001000.00000 RFO step: Lambda0=6.295376352D-02 Lambda=-1.07380531D-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 2.68120 -0.08649 0.00000 0.01438 0.01440 2.69560 R2 4.55065 0.10537 0.00000 -0.16222 -0.16229 4.38835 R3 2.03991 -0.00605 0.00000 0.00074 0.00074 2.04065 R4 2.04035 -0.00528 0.00000 0.00059 0.00059 2.04093 R5 2.69099 -0.05547 0.00000 -0.02824 -0.02824 2.66275 R6 2.03511 -0.02648 0.00000 -0.00304 -0.00304 2.03206 R7 4.48104 0.07975 0.00000 0.22893 0.22900 4.71004 R8 2.03990 -0.00414 0.00000 -0.00192 -0.00192 2.03798 R9 2.04035 -0.00330 0.00000 -0.00158 -0.00158 2.03877 R10 2.65672 -0.04040 0.00000 -0.02695 -0.02697 2.62975 R11 2.04035 -0.00191 0.00000 -0.00142 -0.00142 2.03893 R12 2.03991 -0.00240 0.00000 -0.00172 -0.00172 2.03819 R13 2.64737 -0.07156 0.00000 0.01547 0.01546 2.66283 R14 2.03511 -0.02097 0.00000 -0.00241 -0.00241 2.03269 R15 2.04035 -0.00434 0.00000 0.00069 0.00069 2.04105 R16 2.03990 -0.00494 0.00000 0.00087 0.00087 2.04077 A1 1.42526 0.03967 0.00000 0.04999 0.04991 1.47517 A2 2.11712 -0.00304 0.00000 -0.00536 -0.00651 2.11061 A3 2.09783 -0.00478 0.00000 -0.00583 -0.00617 2.09166 A4 1.70289 0.01211 0.00000 0.01499 0.01530 1.71819 A5 1.82549 -0.04623 0.00000 -0.01045 -0.01042 1.81506 A6 2.03634 0.00588 0.00000 -0.00378 -0.00409 2.03225 A7 2.18492 0.04194 0.00000 0.00543 0.00545 2.19036 A8 2.05738 -0.02297 0.00000 -0.00757 -0.00759 2.04980 A9 2.03827 -0.02045 0.00000 0.00156 0.00153 2.03981 A10 1.43897 0.04486 0.00000 -0.02688 -0.02689 1.41209 A11 2.09518 -0.00924 0.00000 0.01082 0.01027 2.10546 A12 2.07706 -0.00892 0.00000 0.00840 0.00782 2.08488 A13 1.88332 0.00770 0.00000 -0.01208 -0.01197 1.87135 A14 1.93035 -0.04827 0.00000 -0.01434 -0.01420 1.91615 A15 1.95141 0.01404 0.00000 0.01217 0.01174 1.96314 A16 1.44012 0.04021 0.00000 -0.02713 -0.02717 1.41295 A17 2.01591 -0.04926 0.00000 -0.01376 -0.01360 2.00231 A18 1.92095 0.00832 0.00000 -0.01191 -0.01176 1.90918 A19 2.06560 -0.01154 0.00000 0.01061 0.01006 2.07566 A20 2.08414 -0.00731 0.00000 0.01270 0.01219 2.09633 A21 1.89622 0.01710 0.00000 0.01405 0.01362 1.90984 A22 2.17194 0.05000 0.00000 0.00711 0.00710 2.17904 A23 2.06197 -0.02434 0.00000 0.00138 0.00137 2.06334 A24 2.04792 -0.02425 0.00000 -0.00809 -0.00811 2.03981 A25 1.42651 0.03222 0.00000 0.04843 0.04832 1.47483 A26 1.91227 -0.04699 0.00000 -0.00873 -0.00863 1.90364 A27 1.75301 0.01453 0.00000 0.01624 0.01659 1.76960 A28 2.09094 -0.00599 0.00000 -0.00981 -0.01017 2.08077 A29 2.10814 -0.00226 0.00000 -0.00795 -0.00908 2.09906 A30 2.00476 0.00776 0.00000 -0.00615 -0.00652 1.99823 D1 1.82034 -0.06392 0.00000 -0.00129 -0.00133 1.81901 D2 -1.24095 -0.04000 0.00000 0.00758 0.00753 -1.23342 D3 -2.82533 -0.02558 0.00000 0.04687 0.04671 -2.77861 D4 0.39657 -0.00166 0.00000 0.05575 0.05558 0.45215 D5 0.03866 -0.03290 0.00000 -0.01753 -0.01747 0.02119 D6 -3.02262 -0.00898 0.00000 -0.00866 -0.00861 -3.03123 D7 0.00232 -0.00171 0.00000 -0.00021 -0.00020 0.00212 D8 -2.07069 -0.00446 0.00000 -0.00531 -0.00506 -2.07575 D9 2.09575 -0.00075 0.00000 -0.00306 -0.00254 2.09322 D10 -2.10394 -0.00020 0.00000 0.00322 0.00269 -2.10125 D11 2.10624 -0.00296 0.00000 -0.00188 -0.00217 2.10407 D12 -0.01050 0.00076 0.00000 0.00037 0.00035 -0.01015 D13 2.08191 0.00298 0.00000 0.00481 0.00458 2.08649 D14 0.00891 0.00023 0.00000 -0.00029 -0.00028 0.00863 D15 -2.10783 0.00394 0.00000 0.00196 0.00224 -2.10559 D16 -1.82793 0.06125 0.00000 0.03974 0.03966 -1.78827 D17 2.59899 0.02735 0.00000 0.06851 0.06867 2.66766 D18 0.08163 0.02978 0.00000 0.00924 0.00909 0.09073 D19 1.23415 0.03742 0.00000 0.03057 0.03046 1.26461 D20 -0.62212 0.00352 0.00000 0.05935 0.05947 -0.56265 D21 -3.13947 0.00595 0.00000 0.00007 -0.00010 -3.13958 D22 -0.00140 0.00254 0.00000 0.00065 0.00066 -0.00075 D23 2.05636 0.00349 0.00000 -0.00173 -0.00165 2.05471 D24 -2.07208 -0.00393 0.00000 -0.00295 -0.00299 -2.07507 D25 2.07911 0.00632 0.00000 0.00372 0.00377 2.08288 D26 -2.14630 0.00727 0.00000 0.00134 0.00146 -2.14484 D27 0.00844 -0.00015 0.00000 0.00012 0.00012 0.00856 D28 -2.06459 -0.00139 0.00000 0.00195 0.00187 -2.06272 D29 -0.00682 -0.00044 0.00000 -0.00043 -0.00043 -0.00725 D30 2.14792 -0.00786 0.00000 -0.00165 -0.00177 2.14615 D31 1.85868 -0.06350 0.00000 -0.03935 -0.03929 1.81939 D32 -1.34034 -0.03430 0.00000 -0.03132 -0.03121 -1.37155 D33 -0.14835 -0.02752 0.00000 -0.01029 -0.01012 -0.15847 D34 2.93582 0.00168 0.00000 -0.00226 -0.00205 2.93377 D35 -2.52472 -0.03218 0.00000 -0.06730 -0.06749 -2.59221 D36 0.55945 -0.00298 0.00000 -0.05927 -0.05942 0.50003 D37 -1.85252 0.06693 0.00000 0.00097 0.00102 -1.85150 D38 0.03006 0.03046 0.00000 0.01747 0.01736 0.04741 D39 2.73295 0.03107 0.00000 -0.04672 -0.04649 2.68646 D40 1.34608 0.03797 0.00000 -0.00728 -0.00723 1.33884 D41 -3.05454 0.00149 0.00000 0.00922 0.00911 -3.04543 D42 -0.35164 0.00211 0.00000 -0.05497 -0.05474 -0.40638 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 -0.677117 -2.783620 -0.140202 2 6 0 -1.145093 -1.459589 0.110190 3 6 0 -0.966410 -0.353365 -0.744095 4 6 0 0.789530 0.166870 0.946559 5 6 0 0.303273 -1.016830 1.493337 6 6 0 0.956975 -2.263293 1.425585 7 1 0 -1.115564 -3.631907 0.364065 8 1 0 -1.605031 -1.268439 1.063203 9 1 0 -0.617783 -0.980359 2.047737 10 1 0 1.927788 -2.324685 0.956208 11 1 0 0.776238 -3.014441 2.180140 12 1 0 -0.118671 -2.995067 -1.040124 13 1 0 -1.668549 0.465179 -0.737406 14 1 0 -0.510753 -0.498102 -1.711252 15 1 0 1.796460 0.187994 0.559533 16 1 0 0.565787 1.111770 1.416033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426449 0.000000 3 C 2.520817 1.409065 0.000000 4 C 3.469510 2.662264 2.492445 0.000000 5 C 2.598300 2.051072 2.656762 1.391603 0.000000 6 C 2.322216 2.606702 3.471995 2.482578 1.409108 7 H 1.079867 2.187302 3.463972 4.289451 3.182292 8 H 2.145922 1.075320 2.124035 2.794215 1.972295 9 H 2.835904 2.064414 2.882532 2.123501 1.075655 10 H 2.863261 3.302534 3.892751 2.739265 2.153611 11 H 2.747637 3.223937 4.320798 3.412131 2.164681 12 H 1.080014 2.175881 2.790141 3.843122 3.241895 13 H 3.448810 2.167293 1.078452 2.994474 3.325755 14 H 2.778393 2.155110 1.078872 3.032637 3.346806 15 H 3.929211 3.401348 3.102573 1.078955 2.133822 16 H 4.375014 3.353241 3.026615 1.078565 2.146119 6 7 8 9 10 6 C 0.000000 7 H 2.700991 0.000000 8 H 2.772171 2.512837 0.000000 9 H 2.124348 3.180132 1.423712 0.000000 10 H 1.080075 3.364737 3.688890 3.078730 0.000000 11 H 1.079927 2.694125 3.156979 2.469477 1.816546 12 H 2.787872 1.836059 3.100725 3.720625 2.936451 13 H 4.360787 4.278451 2.500331 3.309186 4.856470 14 H 3.887142 3.807030 3.080335 3.791309 4.049473 15 H 2.731956 4.807258 3.734303 3.067306 2.547185 16 H 3.397671 5.141600 3.240730 2.485335 3.725012 11 12 13 14 15 11 H 0.000000 12 H 3.342355 0.000000 13 H 5.157210 3.803559 0.000000 14 H 4.809495 2.615144 1.793538 0.000000 15 H 3.731328 4.044565 3.710143 3.309142 0.000000 16 H 4.201639 4.833974 3.169800 3.678388 1.761111 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 1.130639 1.294640 -0.190217 2 6 0 1.040306 0.012996 0.429449 3 6 0 1.287379 -1.221263 -0.203814 4 6 0 -1.204562 -1.271329 -0.201998 5 6 0 -1.009971 -0.043854 0.424100 6 6 0 -1.190077 1.211182 -0.190743 7 1 0 1.257020 2.189351 0.401080 8 1 0 0.679399 -0.023736 1.441730 9 1 0 -0.743995 -0.040982 1.466348 10 1 0 -1.544472 1.252880 -1.210168 11 1 0 -1.434827 2.078630 0.404129 12 1 0 1.389572 1.368877 -1.236101 13 1 0 1.624246 -2.073161 0.365263 14 1 0 1.652181 -1.232992 -1.219071 15 1 0 -1.656229 -1.291693 -1.181654 16 1 0 -1.545186 -2.121401 0.367786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3276720 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 227.9091775315 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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) = -231.460801776 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 0.008335333 0.039538462 0.015357078 2 6 -0.076892525 -0.014971186 -0.120382672 3 6 -0.026044905 -0.058953047 0.009565478 4 6 0.015039599 -0.030870520 0.043845696 5 6 0.117750659 0.043626559 0.082750599 6 6 -0.015376341 0.017738306 -0.009886722 7 1 0.004311602 0.007384036 0.002545571 8 1 -0.030961446 -0.012543434 -0.035069193 9 1 0.030857450 0.007815447 0.019932637 10 1 -0.006408087 0.001188591 -0.002731838 11 1 -0.007788494 0.002120910 -0.007272130 12 1 -0.004815672 0.002713004 0.003099512 13 1 0.012399225 0.005709518 0.016428073 14 1 0.005894690 -0.001639685 0.005770142 15 1 -0.005583295 -0.007670336 -0.011748441 16 1 -0.020717794 -0.001186626 -0.012203787 ------------------------------------------------------------------- Cartesian Forces: Max 0.120382672 RMS 0.034906945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087556818 RMS 0.026894209 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 D3 D42 D4 1 0.57183 -0.56981 -0.17497 0.17288 -0.17213 D20 D17 D35 D39 D36 1 -0.17209 -0.17046 0.17038 0.17028 0.16841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06588 -0.06588 -0.02498 -0.15832 2 R2 -0.57183 0.57183 -0.00020 0.00740 3 R3 0.00416 -0.00416 -0.00465 0.01803 4 R4 0.00345 -0.00345 0.00701 0.01841 5 R5 -0.06618 0.06618 -0.00286 0.02105 6 R6 0.00010 -0.00010 -0.00616 0.03272 7 R7 0.56981 -0.56981 0.01884 0.03701 8 R8 -0.00412 0.00412 0.00080 0.03949 9 R9 -0.00342 0.00342 0.01302 0.04977 10 R10 -0.06514 0.06514 0.00291 0.05019 11 R11 -0.00343 0.00343 0.04261 0.05265 12 R12 -0.00413 0.00413 0.02026 0.05481 13 R13 0.06603 -0.06603 0.04040 0.05666 14 R14 0.00007 -0.00007 -0.00011 0.06030 15 R15 0.00345 -0.00345 -0.00188 0.07417 16 R16 0.00415 -0.00415 0.00398 0.07602 17 A1 0.11137 -0.11137 -0.00258 0.07836 18 A2 -0.01936 0.01936 -0.00410 0.08029 19 A3 -0.01749 0.01749 -0.00262 0.08143 20 A4 0.04429 -0.04429 0.00065 0.08523 21 A5 0.01011 -0.01011 0.00077 0.08651 22 A6 -0.01868 0.01868 -0.00263 0.10251 23 A7 -0.00060 0.00060 -0.07548 0.11028 24 A8 -0.01273 0.01273 -0.00597 0.12304 25 A9 0.01349 -0.01349 0.00011 0.15929 26 A10 -0.11206 0.11206 0.00111 0.15973 27 A11 0.03279 -0.03279 -0.00034 0.17551 28 A12 0.02717 -0.02717 0.04076 0.21803 29 A13 -0.04400 0.04400 0.00238 0.35976 30 A14 -0.00752 0.00752 -0.00193 0.36030 31 A15 0.02814 -0.02814 -0.00082 0.36030 32 A16 -0.11117 0.11117 -0.00139 0.36030 33 A17 -0.01156 0.01156 -0.00109 0.36038 34 A18 -0.04564 0.04564 -0.00171 0.36056 35 A19 0.03675 -0.03675 -0.00030 0.36058 36 A20 0.03851 -0.03851 -0.00017 0.36058 37 A21 0.03603 -0.03603 -0.00630 0.36085 38 A22 -0.00006 0.00006 0.00000 0.36368 39 A23 0.01303 -0.01303 -0.01964 0.36950 40 A24 -0.01287 0.01287 -0.02026 0.38632 41 A25 0.11045 -0.11045 -0.00774 0.41853 42 A26 0.00931 -0.00931 -0.05369 0.44024 43 A27 0.04399 -0.04399 0.000001000.00000 44 A28 -0.02749 0.02749 0.000001000.00000 45 A29 -0.02670 0.02670 0.000001000.00000 46 A30 -0.02539 0.02539 0.000001000.00000 47 D1 0.05684 -0.05684 0.000001000.00000 48 D2 0.05401 -0.05401 0.000001000.00000 49 D3 0.17497 -0.17497 0.000001000.00000 50 D4 0.17213 -0.17213 0.000001000.00000 51 D5 -0.01733 0.01733 0.000001000.00000 52 D6 -0.02017 0.02017 0.000001000.00000 53 D7 0.00025 -0.00025 0.000001000.00000 54 D8 -0.00912 0.00912 0.000001000.00000 55 D9 -0.00724 0.00724 0.000001000.00000 56 D10 0.00798 -0.00798 0.000001000.00000 57 D11 -0.00138 0.00138 0.000001000.00000 58 D12 0.00050 -0.00050 0.000001000.00000 59 D13 0.00836 -0.00836 0.000001000.00000 60 D14 -0.00100 0.00100 0.000001000.00000 61 D15 0.00088 -0.00088 0.000001000.00000 62 D16 0.05509 -0.05509 0.000001000.00000 63 D17 0.17046 -0.17046 0.000001000.00000 64 D18 -0.01393 0.01393 0.000001000.00000 65 D19 0.05671 -0.05671 0.000001000.00000 66 D20 0.17209 -0.17209 0.000001000.00000 67 D21 -0.01230 0.01230 0.000001000.00000 68 D22 0.00040 -0.00040 0.000001000.00000 69 D23 -0.00833 0.00833 0.000001000.00000 70 D24 -0.00496 0.00496 0.000001000.00000 71 D25 0.00538 -0.00538 0.000001000.00000 72 D26 -0.00335 0.00335 0.000001000.00000 73 D27 0.00002 -0.00002 0.000001000.00000 74 D28 0.00774 -0.00774 0.000001000.00000 75 D29 -0.00099 0.00099 0.000001000.00000 76 D30 0.00238 -0.00238 0.000001000.00000 77 D31 -0.05611 0.05611 0.000001000.00000 78 D32 -0.05414 0.05414 0.000001000.00000 79 D33 0.01400 -0.01400 0.000001000.00000 80 D34 0.01597 -0.01597 0.000001000.00000 81 D35 -0.17038 0.17038 0.000001000.00000 82 D36 -0.16841 0.16841 0.000001000.00000 83 D37 -0.05591 0.05591 0.000001000.00000 84 D38 0.01399 -0.01399 0.000001000.00000 85 D39 -0.17028 0.17028 0.000001000.00000 86 D40 -0.05851 0.05851 0.000001000.00000 87 D41 0.01139 -0.01139 0.000001000.00000 88 D42 -0.17288 0.17288 0.000001000.00000 RFO step: Lambda0=3.848727936D-03 Lambda=-7.84960068D-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 2.69560 -0.05229 0.00000 -0.03684 -0.03682 2.65878 R2 4.38835 0.06485 0.00000 0.21611 0.21614 4.60450 R3 2.04065 -0.00636 0.00000 -0.00467 -0.00467 2.03599 R4 2.04093 -0.00560 0.00000 -0.00409 -0.00409 2.03684 R5 2.66275 -0.07592 0.00000 -0.03845 -0.03844 2.62431 R6 2.03206 -0.02007 0.00000 -0.01293 -0.01293 2.01913 R7 4.71004 0.08756 0.00000 0.09942 0.09939 4.80942 R8 2.03798 -0.00364 0.00000 -0.00192 -0.00192 2.03606 R9 2.03877 -0.00246 0.00000 -0.00122 -0.00122 2.03756 R10 2.62975 -0.06055 0.00000 -0.02671 -0.02671 2.60304 R11 2.03893 -0.00115 0.00000 -0.00035 -0.00035 2.03858 R12 2.03819 -0.00205 0.00000 -0.00088 -0.00088 2.03731 R13 2.66283 -0.03868 0.00000 -0.02692 -0.02694 2.63589 R14 2.03269 -0.01588 0.00000 -0.01024 -0.01024 2.02246 R15 2.04105 -0.00464 0.00000 -0.00345 -0.00345 2.03759 R16 2.04077 -0.00525 0.00000 -0.00393 -0.00393 2.03683 A1 1.47517 0.03835 0.00000 0.04504 0.04435 1.51952 A2 2.11061 -0.00455 0.00000 -0.00398 -0.00453 2.10608 A3 2.09166 -0.00464 0.00000 -0.00477 -0.00399 2.08766 A4 1.71819 0.00934 0.00000 0.00926 0.00965 1.72784 A5 1.81506 -0.03827 0.00000 -0.04893 -0.04879 1.76627 A6 2.03225 0.00560 0.00000 0.00647 0.00630 2.03855 A7 2.19036 0.03145 0.00000 0.02107 0.02118 2.21154 A8 2.04980 -0.01661 0.00000 -0.01048 -0.01084 2.03895 A9 2.03981 -0.01631 0.00000 -0.01339 -0.01374 2.02607 A10 1.41209 0.03240 0.00000 0.06771 0.06703 1.47912 A11 2.10546 -0.00560 0.00000 -0.01042 -0.01151 2.09395 A12 2.08488 -0.00594 0.00000 -0.01067 -0.00936 2.07551 A13 1.87135 0.00605 0.00000 0.01100 0.01148 1.88283 A14 1.91615 -0.04127 0.00000 -0.05668 -0.05662 1.85953 A15 1.96314 0.01187 0.00000 0.00829 0.00788 1.97102 A16 1.41295 0.02649 0.00000 0.06238 0.06177 1.47472 A17 2.00231 -0.04225 0.00000 -0.06107 -0.06109 1.94122 A18 1.90918 0.00740 0.00000 0.00914 0.00944 1.91863 A19 2.07566 -0.00722 0.00000 -0.01376 -0.01244 2.06322 A20 2.09633 -0.00351 0.00000 -0.00848 -0.00922 2.08711 A21 1.90984 0.01455 0.00000 0.01377 0.01331 1.92315 A22 2.17904 0.03848 0.00000 0.03067 0.03024 2.20929 A23 2.06334 -0.02040 0.00000 -0.01818 -0.01857 2.04477 A24 2.03981 -0.01699 0.00000 -0.01031 -0.01069 2.02912 A25 1.47483 0.03268 0.00000 0.04023 0.03951 1.51433 A26 1.90364 -0.03954 0.00000 -0.05503 -0.05494 1.84871 A27 1.76960 0.01041 0.00000 0.00564 0.00589 1.77549 A28 2.08077 -0.00630 0.00000 -0.00559 -0.00488 2.07589 A29 2.09906 -0.00360 0.00000 -0.00142 -0.00165 2.09741 A30 1.99823 0.00757 0.00000 0.01086 0.01052 2.00875 D1 1.81901 -0.05237 0.00000 -0.10521 -0.10539 1.71362 D2 -1.23342 -0.03100 0.00000 -0.06564 -0.06563 -1.29905 D3 -2.77861 -0.01865 0.00000 -0.06763 -0.06793 -2.84654 D4 0.45215 0.00272 0.00000 -0.02807 -0.02817 0.42397 D5 0.02119 -0.02981 0.00000 -0.07413 -0.07416 -0.05296 D6 -3.03123 -0.00844 0.00000 -0.03456 -0.03440 -3.06563 D7 0.00212 -0.00181 0.00000 -0.00248 -0.00251 -0.00040 D8 -2.07575 -0.00306 0.00000 -0.00580 -0.00510 -2.08084 D9 2.09322 0.00035 0.00000 0.00322 0.00357 2.09678 D10 -2.10125 -0.00143 0.00000 -0.00345 -0.00395 -2.10521 D11 2.10407 -0.00268 0.00000 -0.00677 -0.00654 2.09753 D12 -0.01015 0.00073 0.00000 0.00224 0.00212 -0.00803 D13 2.08649 0.00113 0.00000 0.00156 0.00088 2.08737 D14 0.00863 -0.00011 0.00000 -0.00175 -0.00170 0.00693 D15 -2.10559 0.00330 0.00000 0.00726 0.00696 -2.09863 D16 -1.78827 0.05454 0.00000 0.09398 0.09411 -1.69416 D17 2.66766 0.02897 0.00000 0.04247 0.04287 2.71053 D18 0.09073 0.02462 0.00000 0.06543 0.06542 0.15615 D19 1.26461 0.03325 0.00000 0.05473 0.05473 1.31934 D20 -0.56265 0.00768 0.00000 0.00323 0.00349 -0.55916 D21 -3.13958 0.00333 0.00000 0.02619 0.02604 -3.11354 D22 -0.00075 0.00204 0.00000 0.00245 0.00246 0.00171 D23 2.05471 0.00300 0.00000 0.01070 0.00945 2.06416 D24 -2.07507 -0.00265 0.00000 -0.00826 -0.00911 -2.08418 D25 2.08288 0.00473 0.00000 0.00942 0.01037 2.09325 D26 -2.14484 0.00569 0.00000 0.01767 0.01736 -2.12748 D27 0.00856 0.00004 0.00000 -0.00129 -0.00120 0.00736 D28 -2.06272 -0.00164 0.00000 -0.00742 -0.00618 -2.06890 D29 -0.00725 -0.00068 0.00000 0.00083 0.00081 -0.00645 D30 2.14615 -0.00633 0.00000 -0.01813 -0.01775 2.12839 D31 1.81939 -0.05711 0.00000 -0.09600 -0.09618 1.72321 D32 -1.37155 -0.03036 0.00000 -0.04192 -0.04203 -1.41358 D33 -0.15847 -0.02241 0.00000 -0.05848 -0.05848 -0.21695 D34 2.93377 0.00434 0.00000 -0.00441 -0.00433 2.92944 D35 -2.59221 -0.03383 0.00000 -0.05075 -0.05105 -2.64326 D36 0.50003 -0.00707 0.00000 0.00333 0.00310 0.50313 D37 -1.85150 0.05498 0.00000 0.10770 0.10798 -1.74352 D38 0.04741 0.02721 0.00000 0.06642 0.06651 0.11392 D39 2.68646 0.02414 0.00000 0.07802 0.07836 2.76482 D40 1.33884 0.02867 0.00000 0.05451 0.05447 1.39331 D41 -3.04543 0.00090 0.00000 0.01323 0.01300 -3.03243 D42 -0.40638 -0.00217 0.00000 0.02483 0.02484 -0.38154 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 -0.720325 -2.784852 -0.176282 2 6 0 -1.224630 -1.487968 0.031846 3 6 0 -0.985722 -0.368290 -0.754153 4 6 0 0.805738 0.171580 0.971080 5 6 0 0.388694 -0.994545 1.574115 6 6 0 0.993854 -2.246941 1.469694 7 1 0 -1.166070 -3.633362 0.315783 8 1 0 -1.755099 -1.317490 0.943539 9 1 0 -0.490265 -0.942602 2.182509 10 1 0 1.936534 -2.329440 0.952816 11 1 0 0.818078 -2.997998 2.222533 12 1 0 -0.118156 -2.988851 -1.046647 13 1 0 -1.692844 0.444592 -0.762201 14 1 0 -0.476922 -0.491850 -1.696720 15 1 0 1.786620 0.191246 0.522493 16 1 0 0.591596 1.118887 1.439105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406964 0.000000 3 C 2.498828 1.388723 0.000000 4 C 3.519347 2.785437 2.545037 0.000000 5 C 2.738432 2.285798 2.775256 1.377471 0.000000 6 C 2.436595 2.750475 3.520446 2.476539 1.394853 7 H 1.077397 2.164893 3.440637 4.335323 3.311200 8 H 2.116106 1.068477 2.091669 2.962427 2.257824 9 H 3.001784 2.337107 3.033034 2.094895 1.070239 10 H 2.922527 3.398414 3.911449 2.744838 2.136297 11 H 2.857696 3.354393 4.362306 3.407713 2.149102 12 H 1.077849 2.154085 2.775890 3.861752 3.332048 13 H 3.423216 2.141151 1.077434 3.053148 3.444168 14 H 2.762035 2.130554 1.078229 3.033565 3.420578 15 H 3.953507 3.482545 3.103028 1.078770 2.113340 16 H 4.423776 3.474874 3.083830 1.078097 2.127438 6 7 8 9 10 6 C 0.000000 7 H 2.814062 0.000000 8 H 2.949145 2.470688 0.000000 9 H 2.100479 3.343886 1.809805 0.000000 10 H 1.078247 3.425226 3.827830 3.053657 0.000000 11 H 1.077845 2.824221 3.328839 2.436805 1.819366 12 H 2.849380 1.835683 3.071461 3.840970 2.941840 13 H 4.409541 4.250794 2.453234 3.470133 4.879439 14 H 3.907647 3.793967 3.047357 3.905352 4.027598 15 H 2.733207 4.836190 3.872639 3.037345 2.561545 16 H 3.389918 5.189905 3.418844 2.443933 3.733135 11 12 13 14 15 11 H 0.000000 12 H 3.400611 0.000000 13 H 5.202383 3.788019 0.000000 14 H 4.828907 2.605057 1.796863 0.000000 15 H 3.741588 4.025343 3.717700 3.242708 0.000000 16 H 4.196879 4.853475 3.243315 3.683694 1.768835 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 1.212969 1.260641 -0.190210 2 6 0 1.157121 -0.003361 0.425197 3 6 0 1.287712 -1.237054 -0.198902 4 6 0 -1.257307 -1.246052 -0.195220 5 6 0 -1.128607 -0.020894 0.421099 6 6 0 -1.223435 1.230245 -0.188223 7 1 0 1.370862 2.150756 0.395922 8 1 0 0.877906 -0.025681 1.456306 9 1 0 -0.931817 -0.021559 1.473090 10 1 0 -1.520803 1.285349 -1.223187 11 1 0 -1.452960 2.103490 0.400431 12 1 0 1.420606 1.330516 -1.245560 13 1 0 1.622322 -2.092476 0.364262 14 1 0 1.593345 -1.268775 -1.232420 15 1 0 -1.649197 -1.272871 -1.199933 16 1 0 -1.620989 -2.089904 0.368645 --------------------------------------------------------------------- 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 224.6830219867 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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) = -231.524085726 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 0.006757823 0.035255988 0.011830787 2 6 -0.033445763 -0.018251821 -0.062407443 3 6 -0.009151881 -0.033741082 0.001771280 4 6 0.014054079 -0.016006500 0.020501511 5 6 0.063130685 0.012046446 0.046264365 6 6 -0.012156867 0.018686457 -0.009475985 7 1 0.005408770 0.005181618 0.003560932 8 1 -0.016528368 -0.005465135 -0.008651332 9 1 0.005625547 0.002599329 0.008129274 10 1 -0.004817110 -0.001009973 -0.002940048 11 1 -0.007656595 0.000239961 -0.007398333 12 1 -0.003095705 0.000452048 0.002051785 13 1 0.010894710 0.005632712 0.014419867 14 1 0.005421286 0.000470953 0.004773397 15 1 -0.005930734 -0.004879503 -0.011511601 16 1 -0.018509876 -0.001211498 -0.010918457 ------------------------------------------------------------------- Cartesian Forces: Max 0.063130685 RMS 0.019099090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037501850 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 D3 D4 D42 1 0.57558 -0.57299 -0.17187 -0.17024 0.16999 D39 D17 D20 D35 D36 1 0.16972 -0.16810 -0.16809 0.16639 0.16605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06646 -0.06646 -0.01071 -0.17533 2 R2 -0.57558 0.57558 -0.00026 0.00678 3 R3 0.00419 -0.00419 0.00400 0.01791 4 R4 0.00348 -0.00348 0.00351 0.01837 5 R5 -0.06590 0.06590 0.00317 0.02116 6 R6 0.00011 -0.00011 -0.01697 0.02863 7 R7 0.57299 -0.57299 0.00460 0.03298 8 R8 -0.00414 0.00414 0.00034 0.04352 9 R9 -0.00344 0.00344 -0.01075 0.05105 10 R10 -0.06565 0.06565 -0.00071 0.05422 11 R11 -0.00345 0.00345 0.00222 0.05601 12 R12 -0.00415 0.00415 -0.00331 0.05754 13 R13 0.06592 -0.06592 0.00035 0.06039 14 R14 0.00008 -0.00008 0.00198 0.07082 15 R15 0.00348 -0.00348 -0.00129 0.07326 16 R16 0.00418 -0.00418 0.00404 0.07835 17 A1 0.11140 -0.11140 0.00389 0.07869 18 A2 -0.02263 0.02263 -0.00216 0.07956 19 A3 -0.01586 0.01586 -0.00212 0.08217 20 A4 0.04373 -0.04373 0.00086 0.08289 21 A5 0.00744 -0.00744 -0.00919 0.08452 22 A6 -0.01710 0.01710 -0.00204 0.10213 23 A7 -0.00048 0.00048 -0.00083 0.12232 24 A8 -0.01240 0.01240 0.00909 0.15820 25 A9 0.01297 -0.01297 0.00167 0.15987 26 A10 -0.11210 0.11210 0.01867 0.16190 27 A11 0.03826 -0.03826 0.00089 0.17763 28 A12 0.02644 -0.02644 0.01428 0.32224 29 A13 -0.04505 0.04505 -0.00279 0.36010 30 A14 -0.00732 0.00732 -0.00128 0.36029 31 A15 0.02773 -0.02773 -0.00011 0.36030 32 A16 -0.11126 0.11126 -0.00037 0.36030 33 A17 -0.00932 0.00932 -0.00205 0.36049 34 A18 -0.04556 0.04556 0.00055 0.36056 35 A19 0.03490 -0.03490 -0.00019 0.36058 36 A20 0.04299 -0.04299 -0.00026 0.36058 37 A21 0.03389 -0.03389 0.00213 0.36335 38 A22 -0.00030 0.00030 -0.00007 0.36368 39 A23 0.01326 -0.01326 -0.01035 0.38646 40 A24 -0.01296 0.01296 0.00373 0.40107 41 A25 0.11059 -0.11059 -0.00063 0.42093 42 A26 0.00875 -0.00875 -0.04368 0.49635 43 A27 0.04431 -0.04431 0.000001000.00000 44 A28 -0.02499 0.02499 0.000001000.00000 45 A29 -0.02920 0.02920 0.000001000.00000 46 A30 -0.02381 0.02381 0.000001000.00000 47 D1 0.05592 -0.05592 0.000001000.00000 48 D2 0.05429 -0.05429 0.000001000.00000 49 D3 0.17187 -0.17187 0.000001000.00000 50 D4 0.17024 -0.17024 0.000001000.00000 51 D5 -0.01511 0.01511 0.000001000.00000 52 D6 -0.01674 0.01674 0.000001000.00000 53 D7 0.00035 -0.00035 0.000001000.00000 54 D8 -0.00704 0.00704 0.000001000.00000 55 D9 -0.00415 0.00415 0.000001000.00000 56 D10 0.00467 -0.00467 0.000001000.00000 57 D11 -0.00272 0.00272 0.000001000.00000 58 D12 0.00017 -0.00017 0.000001000.00000 59 D13 0.00667 -0.00667 0.000001000.00000 60 D14 -0.00071 0.00071 0.000001000.00000 61 D15 0.00217 -0.00217 0.000001000.00000 62 D16 0.05471 -0.05471 0.000001000.00000 63 D17 0.16810 -0.16810 0.000001000.00000 64 D18 -0.01348 0.01348 0.000001000.00000 65 D19 0.05470 -0.05470 0.000001000.00000 66 D20 0.16809 -0.16809 0.000001000.00000 67 D21 -0.01349 0.01349 0.000001000.00000 68 D22 0.00043 -0.00043 0.000001000.00000 69 D23 -0.00617 0.00617 0.000001000.00000 70 D24 -0.00089 0.00089 0.000001000.00000 71 D25 0.00141 -0.00141 0.000001000.00000 72 D26 -0.00518 0.00518 0.000001000.00000 73 D27 0.00009 -0.00009 0.000001000.00000 74 D28 0.00553 -0.00553 0.000001000.00000 75 D29 -0.00106 0.00106 0.000001000.00000 76 D30 0.00422 -0.00422 0.000001000.00000 77 D31 -0.05492 0.05492 0.000001000.00000 78 D32 -0.05458 0.05458 0.000001000.00000 79 D33 0.01191 -0.01191 0.000001000.00000 80 D34 0.01225 -0.01225 0.000001000.00000 81 D35 -0.16639 0.16639 0.000001000.00000 82 D36 -0.16605 0.16605 0.000001000.00000 83 D37 -0.05586 0.05586 0.000001000.00000 84 D38 0.01348 -0.01348 0.000001000.00000 85 D39 -0.16972 0.16972 0.000001000.00000 86 D40 -0.05613 0.05613 0.000001000.00000 87 D41 0.01321 -0.01321 0.000001000.00000 88 D42 -0.16999 0.16999 0.000001000.00000 RFO step: Lambda0=6.513188529D-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 2.65878 -0.03750 0.00000 -0.03838 -0.03819 2.62059 R2 4.60450 0.01980 0.00000 0.00718 0.00710 4.61160 R3 2.03599 -0.00469 0.00000 -0.00730 -0.00730 2.02869 R4 2.03684 -0.00347 0.00000 -0.00469 -0.00469 2.03215 R5 2.62431 -0.03488 0.00000 -0.02626 -0.02615 2.59816 R6 2.01913 -0.00005 0.00000 0.02006 0.02006 2.03919 R7 4.80942 0.02829 0.00000 -0.09351 -0.09343 4.71599 R8 2.03606 -0.00301 0.00000 -0.00422 -0.00422 2.03184 R9 2.03756 -0.00167 0.00000 -0.00162 -0.00162 2.03594 R10 2.60304 -0.02435 0.00000 -0.01088 -0.01099 2.59205 R11 2.03858 -0.00069 0.00000 -0.00023 -0.00023 2.03835 R12 2.03731 -0.00213 0.00000 -0.00335 -0.00335 2.03396 R13 2.63589 -0.02694 0.00000 -0.02184 -0.02203 2.61386 R14 2.02246 0.00013 0.00000 0.01631 0.01631 2.03877 R15 2.03759 -0.00272 0.00000 -0.00355 -0.00355 2.03404 R16 2.03683 -0.00409 0.00000 -0.00667 -0.00667 2.03016 A1 1.51952 0.01618 0.00000 0.04040 0.04388 1.56340 A2 2.10608 -0.00239 0.00000 -0.00096 -0.00068 2.10540 A3 2.08766 -0.00091 0.00000 0.00316 0.00284 2.09050 A4 1.72784 0.00228 0.00000 -0.03935 -0.04091 1.68694 A5 1.76627 -0.01660 0.00000 -0.01883 -0.02011 1.74616 A6 2.03855 0.00250 0.00000 0.00375 0.00331 2.04186 A7 2.21154 0.00178 0.00000 -0.05650 -0.05775 2.15379 A8 2.03895 -0.00317 0.00000 0.01768 0.01727 2.05622 A9 2.02607 0.00015 0.00000 0.03117 0.03052 2.05658 A10 1.47912 0.01441 0.00000 0.06086 0.06397 1.54309 A11 2.09395 -0.00200 0.00000 0.00701 0.00778 2.10173 A12 2.07551 -0.00127 0.00000 0.00898 0.00935 2.08487 A13 1.88283 -0.00229 0.00000 -0.06039 -0.06305 1.81979 A14 1.85953 -0.02029 0.00000 -0.05425 -0.05545 1.80408 A15 1.97102 0.00730 0.00000 0.01483 0.01188 1.98291 A16 1.47472 0.01038 0.00000 0.05328 0.05653 1.53125 A17 1.94122 -0.02224 0.00000 -0.07368 -0.07529 1.86593 A18 1.91863 -0.00174 0.00000 -0.06924 -0.07206 1.84656 A19 2.06322 -0.00107 0.00000 0.01688 0.01750 2.08072 A20 2.08711 -0.00053 0.00000 0.01212 0.01228 2.09940 A21 1.92315 0.00986 0.00000 0.03163 0.02673 1.94988 A22 2.20929 0.00468 0.00000 -0.04878 -0.05071 2.15858 A23 2.04477 -0.00285 0.00000 0.02147 0.01923 2.06401 A24 2.02912 -0.00189 0.00000 0.02683 0.02464 2.05376 A25 1.51433 0.01223 0.00000 0.03397 0.03708 1.55141 A26 1.84871 -0.01858 0.00000 -0.04301 -0.04428 1.80442 A27 1.77549 0.00245 0.00000 -0.05517 -0.05678 1.71871 A28 2.07589 -0.00109 0.00000 0.01077 0.01061 2.08650 A29 2.09741 -0.00126 0.00000 0.00658 0.00640 2.10381 A30 2.00875 0.00395 0.00000 0.01323 0.01103 2.01978 D1 1.71362 -0.02476 0.00000 -0.10609 -0.10528 1.60834 D2 -1.29905 -0.01265 0.00000 -0.03478 -0.03501 -1.33406 D3 -2.84654 -0.01262 0.00000 -0.12799 -0.12684 -2.97338 D4 0.42397 -0.00051 0.00000 -0.05668 -0.05657 0.36740 D5 -0.05296 -0.01480 0.00000 -0.10759 -0.10757 -0.16053 D6 -3.06563 -0.00269 0.00000 -0.03628 -0.03730 -3.10293 D7 -0.00040 -0.00092 0.00000 -0.00389 -0.00378 -0.00418 D8 -2.08084 -0.00163 0.00000 -0.02109 -0.02050 -2.10134 D9 2.09678 0.00047 0.00000 0.00684 0.00612 2.10291 D10 -2.10521 -0.00106 0.00000 -0.00778 -0.00741 -2.11261 D11 2.09753 -0.00177 0.00000 -0.02498 -0.02412 2.07341 D12 -0.00803 0.00033 0.00000 0.00294 0.00250 -0.00553 D13 2.08737 0.00047 0.00000 0.00635 0.00638 2.09376 D14 0.00693 -0.00024 0.00000 -0.01085 -0.01033 -0.00341 D15 -2.09863 0.00186 0.00000 0.01707 0.01629 -2.08234 D16 -1.69416 0.02567 0.00000 0.09958 0.09813 -1.59603 D17 2.71053 0.02019 0.00000 0.13383 0.13285 2.84337 D18 0.15615 0.01028 0.00000 0.07144 0.07123 0.22738 D19 1.31934 0.01343 0.00000 0.02792 0.02699 1.34633 D20 -0.55916 0.00795 0.00000 0.06217 0.06171 -0.49745 D21 -3.11354 -0.00197 0.00000 -0.00022 0.00010 -3.11344 D22 0.00171 0.00084 0.00000 0.00034 0.00009 0.00180 D23 2.06416 0.00152 0.00000 0.03197 0.03035 2.09451 D24 -2.08418 -0.00219 0.00000 -0.02535 -0.02389 -2.10807 D25 2.09325 0.00315 0.00000 0.02237 0.02107 2.11432 D26 -2.12748 0.00384 0.00000 0.05400 0.05132 -2.07616 D27 0.00736 0.00013 0.00000 -0.00332 -0.00291 0.00445 D28 -2.06890 -0.00083 0.00000 -0.02347 -0.02257 -2.09147 D29 -0.00645 -0.00014 0.00000 0.00816 0.00768 0.00124 D30 2.12839 -0.00385 0.00000 -0.04916 -0.04655 2.08184 D31 1.72321 -0.02780 0.00000 -0.10226 -0.10080 1.62241 D32 -1.41358 -0.01148 0.00000 0.02239 0.02298 -1.39061 D33 -0.21695 -0.00793 0.00000 -0.04872 -0.04810 -0.26505 D34 2.92944 0.00839 0.00000 0.07593 0.07568 3.00512 D35 -2.64326 -0.02397 0.00000 -0.15066 -0.14992 -2.79318 D36 0.50313 -0.00764 0.00000 -0.02601 -0.02614 0.47699 D37 -1.74352 0.02693 0.00000 0.11231 0.11172 -1.63180 D38 0.11392 0.01234 0.00000 0.08310 0.08310 0.19702 D39 2.76482 0.01705 0.00000 0.15603 0.15538 2.92019 D40 1.39331 0.01073 0.00000 -0.01137 -0.01140 1.38191 D41 -3.03243 -0.00386 0.00000 -0.04058 -0.04002 -3.07245 D42 -0.38154 0.00085 0.00000 0.03235 0.03226 -0.34928 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 -0.719018 -2.753428 -0.177936 2 6 0 -1.284793 -1.503565 0.024134 3 6 0 -0.960331 -0.396057 -0.723168 4 6 0 0.796857 0.142507 0.965098 5 6 0 0.409996 -0.983195 1.646690 6 6 0 0.996928 -2.223785 1.474432 7 1 0 -1.110830 -3.618579 0.322540 8 1 0 -1.869014 -1.354063 0.918995 9 1 0 -0.471972 -0.927770 2.265578 10 1 0 1.913705 -2.304363 0.916226 11 1 0 0.801161 -3.021237 2.167181 12 1 0 -0.101298 -2.926829 -1.040933 13 1 0 -1.601067 0.467376 -0.723371 14 1 0 -0.400228 -0.518004 -1.635390 15 1 0 1.741745 0.144311 0.444839 16 1 0 0.549240 1.118799 1.344595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386756 0.000000 3 C 2.431606 1.374886 0.000000 4 C 3.462779 2.815712 2.495596 0.000000 5 C 2.781665 2.403287 2.799778 1.371654 0.000000 6 C 2.440351 2.797916 3.464231 2.428741 1.383193 7 H 1.073536 2.143034 3.391284 4.265902 3.318364 8 H 2.117538 1.079092 2.107173 3.057567 2.420944 9 H 3.060200 2.452813 3.074706 2.108713 1.078871 10 H 2.886188 3.415772 3.819597 2.690150 2.130775 11 H 2.807533 3.353683 4.283520 3.384420 2.139518 12 H 1.075366 2.135582 2.691416 3.775137 3.355958 13 H 3.383650 2.131525 1.075202 2.950679 3.430120 14 H 2.687549 2.123159 1.077374 2.937996 3.412465 15 H 3.852284 3.471660 2.992900 1.078650 2.118790 16 H 4.349796 3.461805 2.974767 1.076327 2.128152 6 7 8 9 10 6 C 0.000000 7 H 2.777580 0.000000 8 H 3.046071 2.461429 0.000000 9 H 2.112637 3.379940 1.986640 0.000000 10 H 1.076368 3.350737 3.900261 3.067119 0.000000 11 H 1.074317 2.723092 3.386336 2.452174 1.821140 12 H 2.833273 1.832139 3.072414 3.881579 2.877181 13 H 4.338463 4.246091 2.467144 3.486417 4.767015 14 H 3.812181 3.735238 3.062875 3.923086 3.880220 15 H 2.687507 4.723503 3.937960 3.060228 2.499556 16 H 3.374929 5.122810 3.484844 2.465670 3.709893 11 12 13 14 15 11 H 0.000000 12 H 3.333968 0.000000 13 H 5.128003 3.724349 0.000000 14 H 4.708403 2.499034 1.801323 0.000000 15 H 3.724494 3.877657 3.555766 3.058441 0.000000 16 H 4.228476 4.741418 3.053630 3.530004 1.783607 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 1.217914 1.220329 -0.203538 2 6 0 1.213906 -0.002348 0.450785 3 6 0 1.253528 -1.211017 -0.203325 4 6 0 -1.242057 -1.216751 -0.198602 5 6 0 -1.189369 -0.010019 0.451364 6 6 0 -1.222411 1.211909 -0.195957 7 1 0 1.340869 2.134351 0.345939 8 1 0 0.989639 -0.007804 1.506301 9 1 0 -0.996990 -0.009597 1.512944 10 1 0 -1.474985 1.252057 -1.241501 11 1 0 -1.382154 2.118727 0.357504 12 1 0 1.402113 1.258840 -1.262310 13 1 0 1.521547 -2.107846 0.325751 14 1 0 1.500664 -1.238228 -1.251617 15 1 0 -1.557688 -1.246102 -1.229621 16 1 0 -1.532076 -2.107015 0.332246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4587812 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 225.3633853552 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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) = -231.554114147 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 0.003436309 0.019005429 0.014653713 2 6 -0.019501563 -0.017796155 -0.037385842 3 6 -0.003647220 -0.006763486 0.001942036 4 6 0.004034322 -0.000496351 0.007820341 5 6 0.042492178 0.001469806 0.027842658 6 6 -0.014323612 0.009545362 -0.004269453 7 1 0.003387516 0.001517261 0.002141288 8 1 -0.007868666 -0.003913020 -0.011580056 9 1 0.009177978 0.001895154 0.003660069 10 1 -0.003526988 -0.000567381 -0.002180027 11 1 -0.004663719 -0.000569909 -0.004256367 12 1 -0.001131336 -0.000265783 0.001395759 13 1 0.007507018 0.003893077 0.010298957 14 1 0.003900301 -0.000194910 0.004481100 15 1 -0.005835369 -0.004855990 -0.006902755 16 1 -0.013437148 -0.001903103 -0.007661419 ------------------------------------------------------------------- Cartesian Forces: Max 0.042492178 RMS 0.011791071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019647640 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 R1 R5 R13 1 0.57136 -0.55259 0.18450 -0.18357 0.17995 R10 D35 D17 D20 D36 1 -0.17082 -0.14803 0.14487 0.13793 -0.13575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06578 0.18450 -0.00070 -0.22275 2 R2 -0.57250 -0.55259 -0.00042 0.00647 3 R3 0.00408 -0.00160 -0.03378 0.01240 4 R4 0.00339 -0.00162 0.00470 0.01826 5 R5 -0.06662 -0.18357 -0.00806 0.01997 6 R6 0.00003 0.02165 -0.00954 0.02294 7 R7 0.57485 0.57136 0.00156 0.03487 8 R8 -0.00423 -0.00258 0.00039 0.04485 9 R9 -0.00349 0.00060 -0.01669 0.05432 10 R10 -0.06642 -0.17082 0.00284 0.05663 11 R11 -0.00347 0.00109 -0.00085 0.05836 12 R12 -0.00422 -0.00234 0.00290 0.05905 13 R13 0.06520 0.17995 0.00072 0.06383 14 R14 0.00003 0.01747 -0.00101 0.07310 15 R15 0.00341 -0.00081 0.00391 0.07368 16 R16 0.00409 -0.00092 0.00656 0.07735 17 A1 0.11227 0.10397 0.00713 0.07823 18 A2 -0.02136 -0.01806 -0.00038 0.07997 19 A3 -0.01551 -0.02154 0.00112 0.08096 20 A4 0.04029 0.00307 -0.00328 0.08324 21 A5 0.00713 0.02888 -0.00506 0.08519 22 A6 -0.01485 -0.00458 0.00191 0.09952 23 A7 -0.00019 -0.04571 -0.00234 0.12593 24 A8 -0.01279 0.02157 0.00668 0.15652 25 A9 0.01275 0.02249 0.00093 0.15882 26 A10 -0.10994 -0.10409 -0.02233 0.16271 27 A11 0.03533 0.03121 0.00101 0.17607 28 A12 0.02360 0.02796 0.02080 0.32222 29 A13 -0.04191 -0.02450 -0.00312 0.36024 30 A14 -0.01055 -0.00144 -0.00006 0.36030 31 A15 0.02341 0.00770 0.00003 0.36030 32 A16 -0.10932 -0.11783 -0.00052 0.36032 33 A17 -0.01085 -0.00031 -0.00075 0.36055 34 A18 -0.04179 -0.01972 0.00057 0.36058 35 A19 0.02942 0.03740 -0.00027 0.36058 36 A20 0.03824 0.03535 -0.00231 0.36063 37 A21 0.02715 0.00945 -0.00032 0.36368 38 A22 -0.00023 -0.04444 0.00774 0.38346 39 A23 0.01312 0.01666 -0.01593 0.39618 40 A24 -0.01300 0.02623 0.00341 0.40184 41 A25 0.11124 0.11198 -0.00440 0.42511 42 A26 0.00877 0.02477 -0.04854 0.49410 43 A27 0.04080 -0.00654 0.000001000.00000 44 A28 -0.02153 -0.02942 0.000001000.00000 45 A29 -0.02502 -0.01787 0.000001000.00000 46 A30 -0.01923 -0.00630 0.000001000.00000 47 D1 0.05717 0.05881 0.000001000.00000 48 D2 0.05718 0.06565 0.000001000.00000 49 D3 0.16951 0.12311 0.000001000.00000 50 D4 0.16952 0.12995 0.000001000.00000 51 D5 -0.01477 -0.03281 0.000001000.00000 52 D6 -0.01476 -0.02598 0.000001000.00000 53 D7 0.00023 -0.00319 0.000001000.00000 54 D8 -0.00788 -0.00518 0.000001000.00000 55 D9 -0.00442 -0.00361 0.000001000.00000 56 D10 0.00456 0.00117 0.000001000.00000 57 D11 -0.00354 -0.00082 0.000001000.00000 58 D12 -0.00009 0.00075 0.000001000.00000 59 D13 0.00762 -0.00156 0.000001000.00000 60 D14 -0.00049 -0.00356 0.000001000.00000 61 D15 0.00297 -0.00198 0.000001000.00000 62 D16 0.06143 0.05784 0.000001000.00000 63 D17 0.17175 0.14487 0.000001000.00000 64 D18 -0.01132 -0.00052 0.000001000.00000 65 D19 0.05870 0.05090 0.000001000.00000 66 D20 0.16902 0.13793 0.000001000.00000 67 D21 -0.01405 -0.00746 0.000001000.00000 68 D22 0.00046 -0.00158 0.000001000.00000 69 D23 -0.00581 -0.00086 0.000001000.00000 70 D24 -0.00095 -0.00007 0.000001000.00000 71 D25 0.00131 -0.00126 0.000001000.00000 72 D26 -0.00496 -0.00055 0.000001000.00000 73 D27 -0.00010 0.00024 0.000001000.00000 74 D28 0.00557 -0.00344 0.000001000.00000 75 D29 -0.00071 -0.00272 0.000001000.00000 76 D30 0.00416 -0.00193 0.000001000.00000 77 D31 -0.06134 -0.05935 0.000001000.00000 78 D32 -0.05937 -0.04707 0.000001000.00000 79 D33 0.00994 0.00352 0.000001000.00000 80 D34 0.01191 0.01580 0.000001000.00000 81 D35 -0.17026 -0.14803 0.000001000.00000 82 D36 -0.16829 -0.13575 0.000001000.00000 83 D37 -0.05757 -0.06000 0.000001000.00000 84 D38 0.01443 0.02992 0.000001000.00000 85 D39 -0.16928 -0.11761 0.000001000.00000 86 D40 -0.05774 -0.07283 0.000001000.00000 87 D41 0.01426 0.01709 0.000001000.00000 88 D42 -0.16946 -0.13044 0.000001000.00000 RFO step: Lambda0=2.198060892D-06 Lambda=-3.88964377D-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)= 0.00429349 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 2.62059 -0.01878 0.00000 -0.01019 -0.01017 2.61042 R2 4.61160 0.00993 0.00000 -0.10196 -0.10172 4.50987 R3 2.02869 -0.00146 0.00000 -0.00130 -0.00130 2.02739 R4 2.03215 -0.00173 0.00000 -0.00319 -0.00319 2.02896 R5 2.59816 -0.01010 0.00000 0.00298 0.00296 2.60112 R6 2.03919 -0.00589 0.00000 -0.00498 -0.00498 2.03421 R7 4.71599 0.01035 0.00000 -0.14671 -0.14695 4.56905 R8 2.03184 -0.00135 0.00000 -0.00222 -0.00222 2.02962 R9 2.03594 -0.00174 0.00000 -0.00476 -0.00476 2.03118 R10 2.59205 -0.00723 0.00000 0.00302 0.00302 2.59507 R11 2.03835 -0.00179 0.00000 -0.00616 -0.00616 2.03219 R12 2.03396 -0.00134 0.00000 -0.00361 -0.00361 2.03035 R13 2.61386 -0.01583 0.00000 -0.00865 -0.00865 2.60521 R14 2.03877 -0.00531 0.00000 -0.00677 -0.00677 2.03200 R15 2.03404 -0.00183 0.00000 -0.00445 -0.00445 2.02959 R16 2.03016 -0.00147 0.00000 -0.00228 -0.00228 2.02788 A1 1.56340 0.01088 0.00000 0.06040 0.06226 1.62566 A2 2.10540 -0.00059 0.00000 0.00972 0.00957 2.11498 A3 2.09050 -0.00066 0.00000 -0.00563 -0.00500 2.08550 A4 1.68694 0.00269 0.00000 -0.01596 -0.01741 1.66952 A5 1.74616 -0.01267 0.00000 -0.04704 -0.04761 1.69856 A6 2.04186 0.00087 0.00000 -0.00340 -0.00407 2.03779 A7 2.15379 0.00541 0.00000 -0.02483 -0.02565 2.12814 A8 2.05622 -0.00393 0.00000 0.00473 0.00381 2.06004 A9 2.05658 -0.00289 0.00000 0.00692 0.00597 2.06255 A10 1.54309 0.01082 0.00000 0.07126 0.07275 1.61584 A11 2.10173 -0.00070 0.00000 0.01410 0.01500 2.11673 A12 2.08487 -0.00113 0.00000 -0.00136 -0.00011 2.08476 A13 1.81979 -0.00206 0.00000 -0.06142 -0.06321 1.75657 A14 1.80408 -0.01524 0.00000 -0.08164 -0.08254 1.72153 A15 1.98291 0.00469 0.00000 0.02180 0.01725 2.00015 A16 1.53125 0.00996 0.00000 0.07058 0.07255 1.60380 A17 1.86593 -0.01707 0.00000 -0.10103 -0.10235 1.76358 A18 1.84656 -0.00248 0.00000 -0.07092 -0.07300 1.77356 A19 2.08072 -0.00135 0.00000 0.00272 0.00400 2.08472 A20 2.09940 -0.00050 0.00000 0.01241 0.01316 2.11256 A21 1.94988 0.00678 0.00000 0.04069 0.03424 1.98412 A22 2.15858 0.00653 0.00000 -0.02577 -0.02700 2.13158 A23 2.06401 -0.00407 0.00000 0.00432 0.00275 2.06676 A24 2.05376 -0.00359 0.00000 0.01058 0.00896 2.06272 A25 1.55141 0.00992 0.00000 0.06291 0.06501 1.61642 A26 1.80442 -0.01440 0.00000 -0.06871 -0.06953 1.73489 A27 1.71871 0.00204 0.00000 -0.03190 -0.03346 1.68526 A28 2.08650 -0.00085 0.00000 -0.00170 -0.00072 2.08578 A29 2.10381 -0.00052 0.00000 0.00736 0.00753 2.11134 A30 2.01978 0.00219 0.00000 0.00909 0.00708 2.02686 D1 1.60834 -0.01855 0.00000 -0.12588 -0.12546 1.48288 D2 -1.33406 -0.00979 0.00000 -0.04858 -0.04865 -1.38271 D3 -2.97338 -0.00897 0.00000 -0.10777 -0.10696 -3.08035 D4 0.36740 -0.00022 0.00000 -0.03047 -0.03015 0.33725 D5 -0.16053 -0.01015 0.00000 -0.10600 -0.10599 -0.26652 D6 -3.10293 -0.00139 0.00000 -0.02870 -0.02918 -3.13211 D7 -0.00418 -0.00025 0.00000 0.00177 0.00182 -0.00236 D8 -2.10134 -0.00032 0.00000 -0.00511 -0.00387 -2.10521 D9 2.10291 0.00096 0.00000 0.01730 0.01681 2.11971 D10 -2.11261 -0.00125 0.00000 -0.01500 -0.01499 -2.12761 D11 2.07341 -0.00132 0.00000 -0.02188 -0.02068 2.05273 D12 -0.00553 -0.00004 0.00000 0.00054 0.00000 -0.00553 D13 2.09376 0.00005 0.00000 0.00371 0.00304 2.09680 D14 -0.00341 -0.00002 0.00000 -0.00318 -0.00264 -0.00605 D15 -2.08234 0.00127 0.00000 0.01924 0.01803 -2.06431 D16 -1.59603 0.01845 0.00000 0.12064 0.12023 -1.47580 D17 2.84337 0.01443 0.00000 0.14754 0.14700 2.99038 D18 0.22738 0.00695 0.00000 0.06729 0.06701 0.29439 D19 1.34633 0.00958 0.00000 0.04308 0.04308 1.38941 D20 -0.49745 0.00557 0.00000 0.06999 0.06985 -0.42760 D21 -3.11344 -0.00192 0.00000 -0.01027 -0.01014 -3.12359 D22 0.00180 0.00029 0.00000 -0.00263 -0.00266 -0.00085 D23 2.09451 -0.00007 0.00000 0.01033 0.00783 2.10234 D24 -2.10807 -0.00193 0.00000 -0.02848 -0.02632 -2.13439 D25 2.11432 0.00234 0.00000 0.02456 0.02288 2.13720 D26 -2.07616 0.00198 0.00000 0.03752 0.03336 -2.04280 D27 0.00445 0.00013 0.00000 -0.00129 -0.00078 0.00366 D28 -2.09147 0.00027 0.00000 -0.01107 -0.00913 -2.10060 D29 0.00124 -0.00009 0.00000 0.00189 0.00136 0.00259 D30 2.08184 -0.00195 0.00000 -0.03692 -0.03279 2.04905 D31 1.62241 -0.01962 0.00000 -0.12480 -0.12420 1.49820 D32 -1.39061 -0.00868 0.00000 -0.02406 -0.02411 -1.41471 D33 -0.26505 -0.00546 0.00000 -0.04917 -0.04864 -0.31369 D34 3.00512 0.00548 0.00000 0.05157 0.05146 3.05658 D35 -2.79318 -0.01663 0.00000 -0.16355 -0.16312 -2.95630 D36 0.47699 -0.00568 0.00000 -0.06281 -0.06302 0.41396 D37 -1.63180 0.01965 0.00000 0.12873 0.12830 -1.50350 D38 0.19702 0.00865 0.00000 0.08559 0.08567 0.28269 D39 2.92019 0.01142 0.00000 0.12788 0.12726 3.04745 D40 1.38191 0.00872 0.00000 0.02813 0.02801 1.40992 D41 -3.07245 -0.00228 0.00000 -0.01501 -0.01462 -3.08707 D42 -0.34928 0.00049 0.00000 0.02729 0.02696 -0.32231 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 -0.700687 -2.738297 -0.154572 2 6 0 -1.334264 -1.520464 -0.000778 3 6 0 -0.930597 -0.397911 -0.687476 4 6 0 0.770437 0.125138 0.949238 5 6 0 0.442155 -0.971498 1.707817 6 6 0 0.975612 -2.218876 1.462745 7 1 0 -1.059547 -3.617956 0.343850 8 1 0 -1.981654 -1.390815 0.849418 9 1 0 -0.401818 -0.901294 2.370406 10 1 0 1.849415 -2.308383 0.844720 11 1 0 0.773638 -3.044322 2.118040 12 1 0 -0.042888 -2.890169 -0.989450 13 1 0 -1.509795 0.506339 -0.667556 14 1 0 -0.297621 -0.504935 -1.549565 15 1 0 1.656570 0.100758 0.340438 16 1 0 0.482123 1.114801 1.252235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381372 0.000000 3 C 2.411276 1.376454 0.000000 4 C 3.403214 2.835543 2.417836 0.000000 5 C 2.810010 2.525138 2.819730 1.373252 0.000000 6 C 2.386523 2.822270 3.401911 2.408358 1.378619 7 H 1.072849 2.143294 3.383630 4.210236 3.334554 8 H 2.112956 1.076456 2.110123 3.143578 2.605288 9 H 3.136784 2.622087 3.143826 2.108901 1.075287 10 H 2.772442 3.386960 3.704861 2.664046 2.124283 11 H 2.726179 3.354815 4.216495 3.378104 2.138870 12 H 1.073679 2.126315 2.662812 3.675879 3.345417 13 H 3.383116 2.140873 1.074028 2.821133 3.411232 14 H 2.663902 2.122420 1.074854 2.789580 3.372756 15 H 3.723161 3.419046 2.828200 1.075390 2.119967 16 H 4.269018 3.437140 2.836646 1.074414 2.135836 6 7 8 9 10 6 C 0.000000 7 H 2.711314 0.000000 8 H 3.131658 2.462933 0.000000 9 H 2.111204 3.452505 2.246980 0.000000 10 H 1.074010 3.229229 3.939422 3.061971 0.000000 11 H 1.073110 2.614837 3.454725 2.457225 1.822154 12 H 2.738839 1.827829 3.064035 3.920853 2.698790 13 H 4.259369 4.270301 2.474480 3.526791 4.636155 14 H 3.692252 3.722425 3.062004 3.941336 3.687111 15 H 2.665329 4.605012 3.964912 3.059712 2.468896 16 H 3.376574 5.059733 3.537028 2.469068 3.708604 11 12 13 14 15 11 H 0.000000 12 H 3.216671 0.000000 13 H 5.057747 3.713718 0.000000 14 H 4.587745 2.463323 1.808310 0.000000 15 H 3.719000 3.688144 3.347599 2.785290 0.000000 16 H 4.258275 4.619586 2.832589 3.328908 1.799718 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 1.197212 1.202577 -0.206170 2 6 0 1.272280 -0.004400 0.461483 3 6 0 1.205203 -1.208682 -0.201716 4 6 0 -1.212616 -1.200447 -0.198110 5 6 0 -1.252849 0.001398 0.465043 6 6 0 -1.189295 1.207798 -0.199147 7 1 0 1.306531 2.133644 0.315527 8 1 0 1.125765 -0.002583 1.527919 9 1 0 -1.121207 0.001630 1.532242 10 1 0 -1.367796 1.238855 -1.257765 11 1 0 -1.308278 2.135128 0.327606 12 1 0 1.330933 1.226668 -1.271217 13 1 0 1.401187 -2.135593 0.304210 14 1 0 1.364933 -1.236411 -1.264273 15 1 0 -1.420325 -1.229477 -1.252851 16 1 0 -1.431359 -2.121333 0.310305 --------------------------------------------------------------------- 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 226.0287996910 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001101 0.000261 0.003020 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) = -231.577078042 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 0.003309936 0.012018530 0.014624958 2 6 -0.005542852 -0.010433197 -0.026225664 3 6 0.000870696 -0.000540725 0.007652822 4 6 -0.005070524 0.000813918 0.001027807 5 6 0.030370380 0.000359405 0.010642301 6 6 -0.015134907 0.003399045 -0.003299695 7 1 0.000808454 0.000998671 0.000401952 8 1 -0.006048018 -0.002186165 -0.007043003 9 1 0.004930046 0.001444908 0.004074559 10 1 -0.001429513 -0.000925383 -0.001586652 11 1 -0.001803308 0.000188127 -0.001491231 12 1 -0.000108695 -0.001010617 0.000364710 13 1 0.003434413 0.000910238 0.006350167 14 1 0.002181929 -0.000220142 0.001919577 15 1 -0.003048615 -0.002820277 -0.003933354 16 1 -0.007719420 -0.001996336 -0.003479253 ------------------------------------------------------------------- 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 0.013311983 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 R1 R5 R13 1 0.57817 -0.55211 0.18400 -0.18355 0.17955 R10 D35 D17 D20 D36 1 -0.17073 -0.14374 0.14065 0.13664 -0.13528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06563 0.18400 -0.00227 -0.22218 2 R2 -0.57354 -0.55211 -0.00009 0.00625 3 R3 0.00408 -0.00162 -0.02324 0.01533 4 R4 0.00338 -0.00159 0.00573 0.01766 5 R5 -0.06651 -0.18355 0.00765 0.02083 6 R6 0.00000 0.02168 -0.01347 0.02448 7 R7 0.57386 0.57817 -0.00036 0.03713 8 R8 -0.00423 -0.00256 0.00028 0.04712 9 R9 -0.00352 0.00067 -0.00082 0.05615 10 R10 -0.06616 -0.17073 -0.01057 0.05844 11 R11 -0.00351 0.00120 0.00823 0.05872 12 R12 -0.00423 -0.00228 -0.00169 0.06126 13 R13 0.06523 0.17955 -0.00096 0.06699 14 R14 -0.00002 0.01754 -0.00194 0.07243 15 R15 0.00339 -0.00076 0.00095 0.07461 16 R16 0.00408 -0.00091 -0.00103 0.07670 17 A1 0.11094 0.10144 0.00260 0.07802 18 A2 -0.02344 -0.01964 0.00149 0.07851 19 A3 -0.01448 -0.02043 -0.00076 0.07928 20 A4 0.03974 0.00335 -0.00169 0.08576 21 A5 0.00826 0.03053 -0.00099 0.08935 22 A6 -0.01346 -0.00366 0.00093 0.09463 23 A7 -0.00042 -0.04435 -0.00180 0.13300 24 A8 -0.01263 0.02041 0.00276 0.15354 25 A9 0.01264 0.02211 0.00043 0.15587 26 A10 -0.10801 -0.09896 -0.01157 0.16199 27 A11 0.03276 0.02741 0.00052 0.17848 28 A12 0.01874 0.02318 0.01417 0.32039 29 A13 -0.04106 -0.02512 -0.00045 0.36028 30 A14 -0.01188 -0.00133 -0.00004 0.36030 31 A15 0.01831 0.00436 0.00002 0.36030 32 A16 -0.10751 -0.11266 -0.00016 0.36032 33 A17 -0.01206 0.00046 -0.00070 0.36055 34 A18 -0.04131 -0.02016 0.00020 0.36058 35 A19 0.02258 0.03023 -0.00010 0.36058 36 A20 0.03423 0.02971 -0.00129 0.36062 37 A21 0.02091 0.00494 0.00037 0.36368 38 A22 -0.00040 -0.04285 0.00346 0.38348 39 A23 0.01295 0.01602 -0.00877 0.39598 40 A24 -0.01285 0.02448 0.00233 0.40170 41 A25 0.11028 0.10926 -0.00212 0.42491 42 A26 0.00923 0.02674 -0.02585 0.49095 43 A27 0.04010 -0.00594 0.000001000.00000 44 A28 -0.01814 -0.02632 0.000001000.00000 45 A29 -0.02501 -0.01737 0.000001000.00000 46 A30 -0.01594 -0.00462 0.000001000.00000 47 D1 0.05739 0.06240 0.000001000.00000 48 D2 0.05717 0.06613 0.000001000.00000 49 D3 0.16957 0.12638 0.000001000.00000 50 D4 0.16935 0.13010 0.000001000.00000 51 D5 -0.01476 -0.02908 0.000001000.00000 52 D6 -0.01498 -0.02535 0.000001000.00000 53 D7 0.00018 -0.00351 0.000001000.00000 54 D8 -0.00678 -0.00449 0.000001000.00000 55 D9 -0.00223 -0.00405 0.000001000.00000 56 D10 0.00221 0.00069 0.000001000.00000 57 D11 -0.00475 -0.00029 0.000001000.00000 58 D12 -0.00019 0.00014 0.000001000.00000 59 D13 0.00664 -0.00173 0.000001000.00000 60 D14 -0.00032 -0.00271 0.000001000.00000 61 D15 0.00424 -0.00228 0.000001000.00000 62 D16 0.06275 0.05318 0.000001000.00000 63 D17 0.17384 0.14065 0.000001000.00000 64 D18 -0.01122 -0.00255 0.000001000.00000 65 D19 0.05915 0.04918 0.000001000.00000 66 D20 0.17024 0.13664 0.000001000.00000 67 D21 -0.01482 -0.00655 0.000001000.00000 68 D22 0.00029 -0.00182 0.000001000.00000 69 D23 -0.00475 0.00168 0.000001000.00000 70 D24 0.00021 0.00057 0.000001000.00000 71 D25 -0.00018 -0.00278 0.000001000.00000 72 D26 -0.00522 0.00072 0.000001000.00000 73 D27 -0.00026 -0.00039 0.000001000.00000 74 D28 0.00467 -0.00529 0.000001000.00000 75 D29 -0.00037 -0.00179 0.000001000.00000 76 D30 0.00459 -0.00290 0.000001000.00000 77 D31 -0.06289 -0.05452 0.000001000.00000 78 D32 -0.05970 -0.04606 0.000001000.00000 79 D33 0.01059 0.00613 0.000001000.00000 80 D34 0.01378 0.01459 0.000001000.00000 81 D35 -0.17301 -0.14374 0.000001000.00000 82 D36 -0.16982 -0.13528 0.000001000.00000 83 D37 -0.05810 -0.06369 0.000001000.00000 84 D38 0.01451 0.02726 0.000001000.00000 85 D39 -0.16951 -0.12146 0.000001000.00000 86 D40 -0.05806 -0.07317 0.000001000.00000 87 D41 0.01456 0.01779 0.000001000.00000 88 D42 -0.16946 -0.13093 0.000001000.00000 RFO step: Lambda0=2.319695141D-05 Lambda=-2.45967411D-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 2.61042 -0.01037 0.00000 -0.00552 -0.00554 2.60488 R2 4.50987 0.00212 0.00000 -0.14834 -0.14825 4.36163 R3 2.02739 -0.00090 0.00000 -0.00148 -0.00148 2.02591 R4 2.02896 -0.00021 0.00000 0.00035 0.00035 2.02931 R5 2.60112 -0.00600 0.00000 -0.00450 -0.00454 2.59659 R6 2.03421 -0.00219 0.00000 0.00020 0.00020 2.03441 R7 4.56905 0.00007 0.00000 -0.17100 -0.17109 4.39796 R8 2.02962 -0.00097 0.00000 -0.00261 -0.00261 2.02701 R9 2.03118 -0.00023 0.00000 -0.00077 -0.00077 2.03041 R10 2.59507 -0.00337 0.00000 0.00059 0.00061 2.59568 R11 2.03219 -0.00022 0.00000 -0.00163 -0.00163 2.03056 R12 2.03035 -0.00075 0.00000 -0.00280 -0.00280 2.02755 R13 2.60521 -0.00826 0.00000 -0.00206 -0.00202 2.60319 R14 2.03200 -0.00126 0.00000 0.00120 0.00120 2.03320 R15 2.02959 -0.00017 0.00000 -0.00021 -0.00021 2.02938 R16 2.02788 -0.00072 0.00000 -0.00144 -0.00144 2.02645 A1 1.62566 0.00690 0.00000 0.05681 0.05663 1.68229 A2 2.11498 -0.00090 0.00000 -0.00072 -0.00169 2.11329 A3 2.08550 0.00018 0.00000 -0.00059 0.00021 2.08571 A4 1.66952 0.00287 0.00000 0.01038 0.01023 1.67975 A5 1.69856 -0.00852 0.00000 -0.04803 -0.04804 1.65051 A6 2.03779 0.00022 0.00000 -0.00540 -0.00550 2.03229 A7 2.12814 0.00491 0.00000 -0.00656 -0.00673 2.12141 A8 2.06004 -0.00312 0.00000 -0.00135 -0.00177 2.05827 A9 2.06255 -0.00289 0.00000 -0.00312 -0.00353 2.05902 A10 1.61584 0.00710 0.00000 0.06195 0.06173 1.67758 A11 2.11673 -0.00113 0.00000 -0.00123 -0.00094 2.11579 A12 2.08476 -0.00017 0.00000 0.00061 0.00186 2.08662 A13 1.75657 -0.00041 0.00000 -0.03072 -0.03085 1.72572 A14 1.72153 -0.00988 0.00000 -0.06875 -0.06889 1.65265 A15 2.00015 0.00243 0.00000 0.01487 0.01291 2.01306 A16 1.60380 0.00661 0.00000 0.06400 0.06406 1.66786 A17 1.76358 -0.01125 0.00000 -0.08753 -0.08786 1.67572 A18 1.77356 -0.00072 0.00000 -0.03965 -0.04004 1.73352 A19 2.08472 -0.00033 0.00000 0.00252 0.00379 2.08852 A20 2.11256 -0.00080 0.00000 0.00003 0.00051 2.11307 A21 1.98412 0.00338 0.00000 0.02501 0.02176 2.00588 A22 2.13158 0.00546 0.00000 -0.00635 -0.00728 2.12430 A23 2.06676 -0.00337 0.00000 -0.00519 -0.00575 2.06100 A24 2.06272 -0.00331 0.00000 -0.00179 -0.00238 2.06034 A25 1.61642 0.00619 0.00000 0.06012 0.06014 1.67655 A26 1.73489 -0.00976 0.00000 -0.06604 -0.06615 1.66875 A27 1.68526 0.00275 0.00000 -0.00032 -0.00061 1.68465 A28 2.08578 0.00013 0.00000 0.00047 0.00156 2.08733 A29 2.11134 -0.00072 0.00000 -0.00024 -0.00073 2.11061 A30 2.02686 0.00078 0.00000 0.00119 0.00059 2.02745 D1 1.48288 -0.01220 0.00000 -0.10649 -0.10656 1.37632 D2 -1.38271 -0.00710 0.00000 -0.06009 -0.06010 -1.44281 D3 -3.08035 -0.00467 0.00000 -0.05915 -0.05920 -3.13955 D4 0.33725 0.00043 0.00000 -0.01275 -0.01274 0.32451 D5 -0.26652 -0.00639 0.00000 -0.08391 -0.08400 -0.35052 D6 -3.13211 -0.00128 0.00000 -0.03751 -0.03754 3.11353 D7 -0.00236 -0.00013 0.00000 0.00069 0.00056 -0.00180 D8 -2.10521 -0.00015 0.00000 -0.00303 -0.00196 -2.10717 D9 2.11971 0.00049 0.00000 0.01021 0.01067 2.13039 D10 -2.12761 -0.00062 0.00000 -0.00844 -0.00932 -2.13692 D11 2.05273 -0.00064 0.00000 -0.01215 -0.01184 2.04090 D12 -0.00553 0.00000 0.00000 0.00108 0.00079 -0.00473 D13 2.09680 0.00013 0.00000 0.00370 0.00280 2.09960 D14 -0.00605 0.00010 0.00000 -0.00002 0.00028 -0.00577 D15 -2.06431 0.00074 0.00000 0.01322 0.01291 -2.05140 D16 -1.47580 0.01204 0.00000 0.10403 0.10410 -1.37170 D17 2.99038 0.00823 0.00000 0.10122 0.10128 3.09166 D18 0.29439 0.00471 0.00000 0.06066 0.06064 0.35503 D19 1.38941 0.00690 0.00000 0.05783 0.05789 1.44730 D20 -0.42760 0.00309 0.00000 0.05502 0.05507 -0.37253 D21 -3.12359 -0.00043 0.00000 0.01446 0.01443 -3.10916 D22 -0.00085 0.00023 0.00000 -0.00099 -0.00084 -0.00169 D23 2.10234 -0.00021 0.00000 0.00393 0.00224 2.10458 D24 -2.13439 -0.00056 0.00000 -0.01122 -0.01026 -2.14465 D25 2.13720 0.00078 0.00000 0.00801 0.00763 2.14483 D26 -2.04280 0.00033 0.00000 0.01293 0.01071 -2.03209 D27 0.00366 -0.00002 0.00000 -0.00222 -0.00179 0.00187 D28 -2.10060 0.00037 0.00000 -0.00445 -0.00306 -2.10365 D29 0.00259 -0.00008 0.00000 0.00047 0.00002 0.00261 D30 2.04905 -0.00043 0.00000 -0.01468 -0.01248 2.03657 D31 1.49820 -0.01304 0.00000 -0.11264 -0.11263 1.38557 D32 -1.41471 -0.00640 0.00000 -0.04453 -0.04461 -1.45932 D33 -0.31369 -0.00381 0.00000 -0.04915 -0.04901 -0.36271 D34 3.05658 0.00283 0.00000 0.01896 0.01901 3.07558 D35 -2.95630 -0.00988 0.00000 -0.11915 -0.11917 -3.07547 D36 0.41396 -0.00324 0.00000 -0.05104 -0.05115 0.36282 D37 -1.50350 0.01331 0.00000 0.11517 0.11520 -1.38830 D38 0.28269 0.00565 0.00000 0.07397 0.07407 0.35676 D39 3.04745 0.00637 0.00000 0.07858 0.07855 3.12600 D40 1.40992 0.00667 0.00000 0.04679 0.04678 1.45670 D41 -3.08707 -0.00099 0.00000 0.00558 0.00565 -3.08142 D42 -0.32231 -0.00027 0.00000 0.01019 0.01014 -0.31218 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 -0.673037 -2.724961 -0.123846 2 6 0 -1.353111 -1.529701 -0.029235 3 6 0 -0.897385 -0.392114 -0.650712 4 6 0 0.738190 0.113547 0.925842 5 6 0 0.477167 -0.962754 1.738343 6 6 0 0.946194 -2.223811 1.442726 7 1 0 -1.036391 -3.608507 0.362611 8 1 0 -2.067434 -1.417730 0.768381 9 1 0 -0.320511 -0.874772 2.454984 10 1 0 1.778384 -2.336758 0.773426 11 1 0 0.746839 -3.052558 2.093395 12 1 0 0.026279 -2.873519 -0.925137 13 1 0 -1.453980 0.523980 -0.611441 14 1 0 -0.207001 -0.475980 -1.469718 15 1 0 1.567512 0.076075 0.243620 16 1 0 0.419366 1.101679 1.196269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378441 0.000000 3 C 2.402103 1.374054 0.000000 4 C 3.339242 2.825946 2.327299 0.000000 5 C 2.809998 2.606852 2.814712 1.373577 0.000000 6 C 2.308075 2.816959 3.337122 2.402847 1.377549 7 H 1.072063 2.138993 3.375105 4.161737 3.344175 8 H 2.109328 1.076562 2.105879 3.200176 2.760946 9 H 3.193406 2.768852 3.195480 2.106157 1.075921 10 H 2.639179 3.331946 3.601326 2.666314 2.124175 11 H 2.653210 3.351782 4.160716 3.374533 2.136836 12 H 1.073862 2.123960 2.661924 3.585457 3.308844 13 H 3.376869 2.136994 1.072646 2.708746 3.385438 14 H 2.662044 2.121058 1.074446 2.641900 3.316125 15 H 3.605676 3.344100 2.663597 1.074526 2.121842 16 H 4.192759 3.401131 2.715988 1.072933 2.135197 6 7 8 9 10 6 C 0.000000 7 H 2.648523 0.000000 8 H 3.191623 2.455037 0.000000 9 H 2.109292 3.516223 2.488207 0.000000 10 H 1.073900 3.115939 3.954106 3.061112 0.000000 11 H 1.072349 2.546489 3.514037 2.452088 1.821750 12 H 2.622049 1.824218 3.061202 3.942141 2.498619 13 H 4.186979 4.266218 2.459771 3.555872 4.533196 14 H 3.587074 3.722640 3.058953 3.946544 3.526463 15 H 2.667090 4.513382 3.964803 3.059227 2.479300 16 H 3.375970 5.000007 3.565766 2.457263 3.721368 11 12 13 14 15 11 H 0.000000 12 H 3.108504 0.000000 13 H 4.995135 3.719217 0.000000 14 H 4.499371 2.469652 1.814254 0.000000 15 H 3.726059 3.527251 3.171934 2.527684 0.000000 16 H 4.262600 4.522950 2.666642 3.160511 1.810426 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 1.160495 1.195568 -0.201382 2 6 0 1.308996 -0.007058 0.455686 3 6 0 1.156382 -1.206528 -0.197005 4 6 0 -1.170888 -1.195072 -0.196055 5 6 0 -1.297823 0.005443 0.459202 6 6 0 -1.147543 1.207662 -0.196334 7 1 0 1.283086 2.127135 0.314829 8 1 0 1.246805 -0.005506 1.530449 9 1 0 -1.241380 0.004544 1.533641 10 1 0 -1.254698 1.246513 -1.264168 11 1 0 -1.263362 2.137761 0.324659 12 1 0 1.243837 1.227312 -1.271534 13 1 0 1.317518 -2.138939 0.308182 14 1 0 1.243614 -1.242337 -1.267305 15 1 0 -1.284049 -1.232613 -1.263946 16 1 0 -1.349081 -2.123953 0.310515 --------------------------------------------------------------------- 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 227.2697695558 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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) = -231.590424145 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 0.004917996 0.006697760 0.012762417 2 6 -0.002568813 -0.006363688 -0.016919214 3 6 0.003574736 0.002588694 0.007743608 4 6 -0.007841631 -0.000075857 -0.002228092 5 6 0.020250397 0.000725023 0.004539263 6 6 -0.013618002 0.000086621 -0.004398422 7 1 -0.000527353 -0.000037550 -0.000558618 8 1 -0.004291921 -0.001703417 -0.005369978 9 1 0.004290413 0.001068128 0.003327799 10 1 -0.000278574 -0.000555406 -0.000083716 11 1 0.000145295 0.000272738 0.000270094 12 1 -0.000672174 -0.001062290 -0.000149189 13 1 0.000895290 0.000355828 0.002785262 14 1 0.000224471 -0.000016265 0.000397402 15 1 -0.001116523 -0.001103185 -0.001188980 16 1 -0.003383607 -0.000877132 -0.000929638 ------------------------------------------------------------------- Cartesian Forces: Max 0.020250397 RMS 0.005508687 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 R1 R5 R13 1 0.58309 -0.55443 0.18347 -0.18303 0.17912 R10 D35 D17 D20 D36 1 -0.17034 -0.14082 0.13777 0.13505 -0.13400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06560 0.18347 -0.00130 -0.22178 2 R2 -0.57514 -0.55443 -0.00003 0.00615 3 R3 0.00413 -0.00161 -0.01696 0.01527 4 R4 0.00343 -0.00161 0.00599 0.01682 5 R5 -0.06602 -0.18303 0.00484 0.02100 6 R6 0.00000 0.02169 -0.00873 0.02473 7 R7 0.57446 0.58309 -0.00016 0.03870 8 R8 -0.00420 -0.00253 0.00016 0.04965 9 R9 -0.00349 0.00067 -0.00028 0.05481 10 R10 -0.06570 -0.17034 -0.00035 0.05858 11 R11 -0.00348 0.00121 -0.00787 0.06168 12 R12 -0.00420 -0.00225 0.00061 0.06187 13 R13 0.06540 0.17912 0.00081 0.06740 14 R14 -0.00001 0.01754 0.00112 0.07035 15 R15 0.00343 -0.00077 -0.00001 0.07247 16 R16 0.00413 -0.00091 -0.00011 0.07836 17 A1 0.10939 0.10052 -0.00030 0.07906 18 A2 -0.02812 -0.02276 -0.00013 0.07947 19 A3 -0.01415 -0.02020 -0.00016 0.07976 20 A4 0.04145 0.00445 0.00080 0.08878 21 A5 0.00896 0.03030 -0.00051 0.09024 22 A6 -0.01322 -0.00393 -0.00070 0.09211 23 A7 -0.00021 -0.04297 -0.00154 0.14041 24 A8 -0.01211 0.01975 0.00151 0.15153 25 A9 0.01211 0.02129 0.00037 0.15318 26 A10 -0.10795 -0.09420 -0.00703 0.16186 27 A11 0.03276 0.02620 0.00036 0.18241 28 A12 0.01558 0.02043 0.00998 0.31846 29 A13 -0.04161 -0.02801 -0.00009 0.36029 30 A14 -0.01076 -0.00137 0.00002 0.36030 31 A15 0.01520 0.00263 -0.00001 0.36030 32 A16 -0.10753 -0.10775 -0.00020 0.36032 33 A17 -0.01084 0.00077 0.00009 0.36056 34 A18 -0.04192 -0.02313 0.00002 0.36058 35 A19 0.01747 0.02536 -0.00004 0.36058 36 A20 0.03312 0.02729 -0.00015 0.36063 37 A21 0.01651 0.00237 0.00014 0.36369 38 A22 -0.00026 -0.04137 0.00412 0.38333 39 A23 0.01235 0.01499 -0.00440 0.39558 40 A24 -0.01231 0.02349 0.00200 0.40147 41 A25 0.10906 0.10831 -0.00052 0.42476 42 A26 0.00935 0.02641 -0.01318 0.48993 43 A27 0.04157 -0.00468 0.000001000.00000 44 A28 -0.01594 -0.02435 0.000001000.00000 45 A29 -0.02835 -0.01931 0.000001000.00000 46 A30 -0.01429 -0.00409 0.000001000.00000 47 D1 0.05791 0.06237 0.000001000.00000 48 D2 0.05648 0.06481 0.000001000.00000 49 D3 0.17036 0.12637 0.000001000.00000 50 D4 0.16892 0.12881 0.000001000.00000 51 D5 -0.01426 -0.02823 0.000001000.00000 52 D6 -0.01569 -0.02580 0.000001000.00000 53 D7 0.00011 -0.00366 0.000001000.00000 54 D8 -0.00462 -0.00277 0.000001000.00000 55 D9 0.00125 -0.00253 0.000001000.00000 56 D10 -0.00132 -0.00135 0.000001000.00000 57 D11 -0.00605 -0.00046 0.000001000.00000 58 D12 -0.00018 -0.00022 0.000001000.00000 59 D13 0.00459 -0.00298 0.000001000.00000 60 D14 -0.00014 -0.00209 0.000001000.00000 61 D15 0.00573 -0.00184 0.000001000.00000 62 D16 0.06071 0.04962 0.000001000.00000 63 D17 0.17240 0.13777 0.000001000.00000 64 D18 -0.01254 -0.00359 0.000001000.00000 65 D19 0.05784 0.04691 0.000001000.00000 66 D20 0.16953 0.13505 0.000001000.00000 67 D21 -0.01541 -0.00631 0.000001000.00000 68 D22 0.00020 -0.00196 0.000001000.00000 69 D23 -0.00325 0.00464 0.000001000.00000 70 D24 0.00287 0.00265 0.000001000.00000 71 D25 -0.00295 -0.00529 0.000001000.00000 72 D26 -0.00639 0.00132 0.000001000.00000 73 D27 -0.00027 -0.00067 0.000001000.00000 74 D28 0.00326 -0.00764 0.000001000.00000 75 D29 -0.00018 -0.00103 0.000001000.00000 76 D30 0.00593 -0.00302 0.000001000.00000 77 D31 -0.06088 -0.05042 0.000001000.00000 78 D32 -0.05804 -0.04361 0.000001000.00000 79 D33 0.01237 0.00781 0.000001000.00000 80 D34 0.01521 0.01463 0.000001000.00000 81 D35 -0.17210 -0.14082 0.000001000.00000 82 D36 -0.16926 -0.13400 0.000001000.00000 83 D37 -0.05849 -0.06325 0.000001000.00000 84 D38 0.01407 0.02704 0.000001000.00000 85 D39 -0.17036 -0.12178 0.000001000.00000 86 D40 -0.05731 -0.07145 0.000001000.00000 87 D41 0.01525 0.01884 0.000001000.00000 88 D42 -0.16918 -0.12997 0.000001000.00000 RFO step: Lambda0=7.628392972D-06 Lambda=-1.50704040D-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 2.60488 -0.00398 0.00000 0.00219 0.00213 2.60701 R2 4.36163 -0.00038 0.00000 -0.16618 -0.16613 4.19550 R3 2.02591 -0.00004 0.00000 0.00063 0.00063 2.02654 R4 2.02931 -0.00018 0.00000 0.00002 0.00002 2.02933 R5 2.59659 -0.00134 0.00000 0.00402 0.00394 2.60053 R6 2.03441 -0.00131 0.00000 0.00105 0.00105 2.03546 R7 4.39796 -0.00128 0.00000 -0.18044 -0.18049 4.21747 R8 2.02701 -0.00006 0.00000 -0.00020 -0.00020 2.02681 R9 2.03041 -0.00016 0.00000 -0.00072 -0.00072 2.02969 R10 2.59568 -0.00127 0.00000 0.00278 0.00285 2.59853 R11 2.03056 -0.00007 0.00000 -0.00106 -0.00106 2.02950 R12 2.02755 -0.00004 0.00000 -0.00078 -0.00078 2.02677 R13 2.60319 -0.00355 0.00000 0.00199 0.00207 2.60526 R14 2.03320 -0.00088 0.00000 0.00134 0.00134 2.03454 R15 2.02938 -0.00011 0.00000 -0.00017 -0.00017 2.02920 R16 2.02645 -0.00007 0.00000 0.00010 0.00010 2.02654 A1 1.68229 0.00423 0.00000 0.05547 0.05465 1.73693 A2 2.11329 -0.00085 0.00000 -0.00383 -0.00553 2.10776 A3 2.08571 0.00018 0.00000 -0.00262 -0.00207 2.08364 A4 1.67975 0.00300 0.00000 0.02783 0.02797 1.70772 A5 1.65051 -0.00532 0.00000 -0.04138 -0.04110 1.60941 A6 2.03229 -0.00005 0.00000 -0.00873 -0.00864 2.02366 A7 2.12141 0.00340 0.00000 -0.00264 -0.00291 2.11850 A8 2.05827 -0.00226 0.00000 -0.00411 -0.00425 2.05402 A9 2.05902 -0.00189 0.00000 -0.00269 -0.00285 2.05617 A10 1.67758 0.00406 0.00000 0.05771 0.05686 1.73443 A11 2.11579 -0.00088 0.00000 -0.00394 -0.00427 2.11153 A12 2.08662 0.00005 0.00000 -0.00100 0.00002 2.08664 A13 1.72572 0.00120 0.00000 -0.00488 -0.00465 1.72107 A14 1.65265 -0.00585 0.00000 -0.05435 -0.05413 1.59852 A15 2.01306 0.00095 0.00000 0.00415 0.00358 2.01665 A16 1.66786 0.00447 0.00000 0.06347 0.06291 1.73077 A17 1.67572 -0.00685 0.00000 -0.07082 -0.07067 1.60505 A18 1.73352 0.00084 0.00000 -0.01147 -0.01144 1.72209 A19 2.08852 -0.00014 0.00000 -0.00066 0.00059 2.08911 A20 2.11307 -0.00079 0.00000 -0.00394 -0.00405 2.10902 A21 2.00588 0.00142 0.00000 0.01060 0.00949 2.01536 A22 2.12430 0.00357 0.00000 -0.00537 -0.00610 2.11820 A23 2.06100 -0.00209 0.00000 -0.00365 -0.00388 2.05712 A24 2.06034 -0.00237 0.00000 -0.00380 -0.00402 2.05632 A25 1.67655 0.00415 0.00000 0.06001 0.05944 1.73599 A26 1.66875 -0.00609 0.00000 -0.05591 -0.05567 1.61307 A27 1.68465 0.00297 0.00000 0.02174 0.02170 1.70635 A28 2.08733 0.00014 0.00000 -0.00178 -0.00094 2.08640 A29 2.11061 -0.00079 0.00000 -0.00371 -0.00510 2.10551 A30 2.02745 0.00020 0.00000 -0.00483 -0.00472 2.02273 D1 1.37632 -0.00830 0.00000 -0.10560 -0.10581 1.27051 D2 -1.44281 -0.00526 0.00000 -0.07191 -0.07195 -1.51476 D3 -3.13955 -0.00223 0.00000 -0.03802 -0.03838 3.10526 D4 0.32451 0.00081 0.00000 -0.00433 -0.00452 0.31999 D5 -0.35052 -0.00462 0.00000 -0.08955 -0.08957 -0.44009 D6 3.11353 -0.00158 0.00000 -0.05585 -0.05571 3.05783 D7 -0.00180 -0.00004 0.00000 0.00149 0.00130 -0.00050 D8 -2.10717 0.00019 0.00000 0.00283 0.00375 -2.10342 D9 2.13039 0.00057 0.00000 0.01409 0.01528 2.14566 D10 -2.13692 -0.00062 0.00000 -0.01130 -0.01276 -2.14969 D11 2.04090 -0.00039 0.00000 -0.00996 -0.01031 2.03058 D12 -0.00473 -0.00001 0.00000 0.00130 0.00122 -0.00352 D13 2.09960 -0.00013 0.00000 0.00030 -0.00067 2.09893 D14 -0.00577 0.00010 0.00000 0.00164 0.00178 -0.00398 D15 -2.05140 0.00048 0.00000 0.01290 0.01331 -2.03809 D16 -1.37170 0.00827 0.00000 0.10413 0.10435 -1.26735 D17 3.09166 0.00442 0.00000 0.07335 0.07362 -3.11791 D18 0.35503 0.00386 0.00000 0.07464 0.07468 0.42971 D19 1.44730 0.00516 0.00000 0.07017 0.07021 1.51750 D20 -0.37253 0.00131 0.00000 0.03940 0.03947 -0.33306 D21 -3.10916 0.00075 0.00000 0.04068 0.04053 -3.06862 D22 -0.00169 0.00013 0.00000 -0.00137 -0.00117 -0.00286 D23 2.10458 -0.00041 0.00000 -0.00305 -0.00420 2.10038 D24 -2.14465 -0.00040 0.00000 -0.01112 -0.01118 -2.15584 D25 2.14483 0.00053 0.00000 0.00818 0.00868 2.15351 D26 -2.03209 -0.00001 0.00000 0.00651 0.00566 -2.02643 D27 0.00187 0.00000 0.00000 -0.00156 -0.00133 0.00054 D28 -2.10365 0.00044 0.00000 -0.00011 0.00094 -2.10272 D29 0.00261 -0.00010 0.00000 -0.00179 -0.00209 0.00053 D30 2.03657 -0.00008 0.00000 -0.00985 -0.00907 2.02750 D31 1.38557 -0.00883 0.00000 -0.11062 -0.11073 1.27484 D32 -1.45932 -0.00495 0.00000 -0.06058 -0.06061 -1.51994 D33 -0.36271 -0.00345 0.00000 -0.06559 -0.06559 -0.42830 D34 3.07558 0.00042 0.00000 -0.01555 -0.01547 3.06011 D35 -3.07547 -0.00513 0.00000 -0.08427 -0.08439 3.12332 D36 0.36282 -0.00126 0.00000 -0.03423 -0.03427 0.32855 D37 -1.38830 0.00892 0.00000 0.11240 0.11249 -1.27582 D38 0.35676 0.00431 0.00000 0.08242 0.08244 0.43921 D39 3.12600 0.00295 0.00000 0.04946 0.04965 -3.10753 D40 1.45670 0.00509 0.00000 0.06240 0.06241 1.51911 D41 -3.08142 0.00048 0.00000 0.03243 0.03237 -3.04905 D42 -0.31218 -0.00088 0.00000 -0.00053 -0.00042 -0.31260 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 -0.643777 -2.714635 -0.088561 2 6 0 -1.362370 -1.537335 -0.060301 3 6 0 -0.864375 -0.380358 -0.614527 4 6 0 0.702243 0.103125 0.899683 5 6 0 0.512837 -0.955560 1.756518 6 6 0 0.912006 -2.231474 1.419819 7 1 0 -1.026804 -3.602365 0.375401 8 1 0 -2.145297 -1.446383 0.673822 9 1 0 -0.224894 -0.848463 2.533317 10 1 0 1.706690 -2.367786 0.710622 11 1 0 0.730584 -3.053907 2.083696 12 1 0 0.089960 -2.865743 -0.857978 13 1 0 -1.419155 0.536474 -0.569956 14 1 0 -0.131502 -0.440660 -1.397391 15 1 0 1.481541 0.057809 0.162091 16 1 0 0.373394 1.089376 1.163255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379569 0.000000 3 C 2.402947 1.376141 0.000000 4 C 3.275388 2.806297 2.231788 0.000000 5 C 2.799360 2.675013 2.801683 1.375083 0.000000 6 C 2.220161 2.800958 3.274251 2.401019 1.378644 7 H 1.072397 2.137005 3.374563 4.122515 3.359101 8 H 2.108139 1.077118 2.106422 3.249688 2.911840 9 H 3.245352 2.914662 3.246072 2.105674 1.076630 10 H 2.506730 3.271560 3.509454 2.673959 2.124516 11 H 2.592812 3.358150 4.119729 3.371875 2.134835 12 H 1.073875 2.123728 2.673418 3.504060 3.265458 13 H 3.376782 2.136271 1.072542 2.616861 3.372127 14 H 2.673280 2.122627 1.074064 2.503474 3.259975 15 H 3.502320 3.268298 2.509670 1.073965 2.123088 16 H 4.131849 3.377806 2.617766 1.072522 2.133816 6 7 8 9 10 6 C 0.000000 7 H 2.594057 0.000000 8 H 3.243451 2.447109 0.000000 9 H 2.108350 3.589380 2.739193 0.000000 10 H 1.073809 3.018037 3.960826 3.059670 0.000000 11 H 1.072401 2.511472 3.583653 2.445216 1.819032 12 H 2.503281 1.819615 3.058981 3.958464 2.307008 13 H 4.129776 4.263523 2.450712 3.602029 4.454830 14 H 3.497513 3.733730 3.058884 3.952910 3.396540 15 H 2.673400 4.442316 3.959598 3.058752 2.497016 16 H 3.374015 4.959204 3.607412 2.447496 3.732898 11 12 13 14 15 11 H 0.000000 12 H 3.016497 0.000000 13 H 4.955207 3.733023 0.000000 14 H 4.437367 2.494201 1.815899 0.000000 15 H 3.733535 3.394730 3.029694 2.298339 0.000000 16 H 4.259295 4.450695 2.554007 3.025366 1.815062 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 1.115527 1.196852 -0.193377 2 6 0 1.339420 -0.006346 0.443330 3 6 0 1.109649 -1.206085 -0.190384 4 6 0 -1.122112 -1.195037 -0.191635 5 6 0 -1.335569 0.004873 0.445159 6 6 0 -1.104614 1.205919 -0.191085 7 1 0 1.266235 2.125880 0.320657 8 1 0 1.370619 -0.004621 1.519994 9 1 0 -1.368559 0.004560 1.521284 10 1 0 -1.150903 1.254837 -1.262780 11 1 0 -1.245215 2.134498 0.326616 12 1 0 1.156062 1.241154 -1.265571 13 1 0 1.265328 -2.137642 0.317861 14 1 0 1.139790 -1.252993 -1.263000 15 1 0 -1.158523 -1.242168 -1.263948 16 1 0 -1.288646 -2.124564 0.316842 --------------------------------------------------------------------- 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 228.5441493233 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 0.004108688 0.004141939 0.009376668 2 6 -0.001039594 -0.002803084 -0.010811823 3 6 0.002615053 0.001237884 0.006897998 4 6 -0.007273180 -0.000548526 -0.002199805 5 6 0.012322828 0.001058660 0.001487813 6 6 -0.010395061 -0.001453337 -0.003886583 7 1 -0.000989839 -0.000283354 -0.001073969 8 1 -0.002350573 -0.001045834 -0.004126133 9 1 0.003697069 0.000814356 0.002133412 10 1 0.001146339 0.000015921 0.001472442 11 1 0.001179281 0.000217649 0.000931715 12 1 -0.001527326 -0.001077200 -0.001062965 13 1 -0.000600246 -0.000234594 0.000308749 14 1 -0.001571648 -0.000292868 -0.001186214 15 1 0.001015756 0.000227008 0.001257191 16 1 -0.000337545 0.000025380 0.000481504 ------------------------------------------------------------------- Cartesian Forces: Max 0.012322828 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 R1 R5 R13 1 0.58247 -0.56200 0.18288 -0.18222 0.17860 R10 D35 D17 D20 D36 1 -0.16967 -0.14016 0.13689 0.13432 -0.13324 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06540 0.18288 0.00072 -0.22150 2 R2 -0.57621 -0.56200 0.00004 0.00609 3 R3 0.00418 -0.00160 0.00301 0.01553 4 R4 0.00347 -0.00161 -0.00978 0.01677 5 R5 -0.06536 -0.18222 0.00279 0.02112 6 R6 0.00000 0.02175 -0.00488 0.02502 7 R7 0.57672 0.58247 -0.00004 0.03995 8 R8 -0.00416 -0.00253 0.00005 0.05156 9 R9 -0.00345 0.00066 -0.00004 0.05294 10 R10 -0.06519 -0.16967 -0.00001 0.05971 11 R11 -0.00345 0.00119 0.00056 0.06213 12 R12 -0.00416 -0.00227 0.00144 0.06578 13 R13 0.06534 0.17860 -0.00025 0.06665 14 R14 0.00000 0.01759 0.00088 0.06779 15 R15 0.00347 -0.00077 0.00002 0.06901 16 R16 0.00418 -0.00091 0.00021 0.08002 17 A1 0.10796 0.10115 0.00002 0.08070 18 A2 -0.03471 -0.02743 0.00005 0.08111 19 A3 -0.01508 -0.02104 0.00007 0.08136 20 A4 0.04327 0.00628 0.00019 0.08707 21 A5 0.00973 0.02887 0.00038 0.09253 22 A6 -0.01408 -0.00550 0.00015 0.09506 23 A7 0.00004 -0.04139 -0.00121 0.14823 24 A8 -0.01130 0.01917 0.00045 0.15011 25 A9 0.01136 0.02002 0.00017 0.15090 26 A10 -0.10837 -0.08837 -0.00471 0.16281 27 A11 0.03557 0.02703 0.00025 0.18678 28 A12 0.01430 0.01955 0.00645 0.31658 29 A13 -0.04247 -0.03150 -0.00012 0.36029 30 A14 -0.00924 -0.00279 0.00001 0.36030 31 A15 0.01389 0.00239 -0.00002 0.36030 32 A16 -0.10819 -0.10179 -0.00011 0.36032 33 A17 -0.00913 -0.00093 0.00021 0.36056 34 A18 -0.04275 -0.02700 -0.00005 0.36058 35 A19 0.01473 0.02303 0.00013 0.36059 36 A20 0.03542 0.02769 0.00024 0.36064 37 A21 0.01418 0.00173 0.00003 0.36369 38 A22 -0.00008 -0.03987 0.00284 0.38304 39 A23 0.01151 0.01348 -0.00298 0.39519 40 A24 -0.01139 0.02276 0.00264 0.40137 41 A25 0.10786 0.10904 0.00041 0.42461 42 A26 0.00977 0.02453 -0.00779 0.48960 43 A27 0.04332 -0.00280 0.000001000.00000 44 A28 -0.01553 -0.02391 0.000001000.00000 45 A29 -0.03435 -0.02340 0.000001000.00000 46 A30 -0.01418 -0.00493 0.000001000.00000 47 D1 0.05817 0.05876 0.000001000.00000 48 D2 0.05562 0.06114 0.000001000.00000 49 D3 0.17042 0.12414 0.000001000.00000 50 D4 0.16787 0.12652 0.000001000.00000 51 D5 -0.01344 -0.02981 0.000001000.00000 52 D6 -0.01599 -0.02744 0.000001000.00000 53 D7 0.00002 -0.00380 0.000001000.00000 54 D8 -0.00209 -0.00072 0.000001000.00000 55 D9 0.00562 0.00035 0.000001000.00000 56 D10 -0.00567 -0.00453 0.000001000.00000 57 D11 -0.00778 -0.00145 0.000001000.00000 58 D12 -0.00007 -0.00038 0.000001000.00000 59 D13 0.00210 -0.00466 0.000001000.00000 60 D14 -0.00001 -0.00158 0.000001000.00000 61 D15 0.00769 -0.00051 0.000001000.00000 62 D16 0.05758 0.04848 0.000001000.00000 63 D17 0.16982 0.13689 0.000001000.00000 64 D18 -0.01407 -0.00250 0.000001000.00000 65 D19 0.05569 0.04591 0.000001000.00000 66 D20 0.16793 0.13432 0.000001000.00000 67 D21 -0.01596 -0.00507 0.000001000.00000 68 D22 0.00009 -0.00218 0.000001000.00000 69 D23 -0.00133 0.00743 0.000001000.00000 70 D24 0.00657 0.00597 0.000001000.00000 71 D25 -0.00663 -0.00881 0.000001000.00000 72 D26 -0.00805 0.00081 0.000001000.00000 73 D27 -0.00015 -0.00065 0.000001000.00000 74 D28 0.00135 -0.01020 0.000001000.00000 75 D29 -0.00008 -0.00059 0.000001000.00000 76 D30 0.00782 -0.00205 0.000001000.00000 77 D31 -0.05768 -0.04889 0.000001000.00000 78 D32 -0.05564 -0.04197 0.000001000.00000 79 D33 0.01410 0.00745 0.000001000.00000 80 D34 0.01614 0.01437 0.000001000.00000 81 D35 -0.16969 -0.14016 0.000001000.00000 82 D36 -0.16764 -0.13324 0.000001000.00000 83 D37 -0.05859 -0.05893 0.000001000.00000 84 D38 0.01339 0.02902 0.000001000.00000 85 D39 -0.17050 -0.11950 0.000001000.00000 86 D40 -0.05627 -0.06761 0.000001000.00000 87 D41 0.01572 0.02034 0.000001000.00000 88 D42 -0.16818 -0.12818 0.000001000.00000 RFO step: Lambda0=2.362065092D-06 Lambda=-6.14715016D-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 2.60701 -0.00150 0.00000 0.00131 0.00127 2.60827 R2 4.19550 0.00051 0.00000 -0.15812 -0.15807 4.03743 R3 2.02654 0.00012 0.00000 0.00134 0.00134 2.02788 R4 2.02933 -0.00013 0.00000 -0.00010 -0.00010 2.02923 R5 2.60053 -0.00140 0.00000 0.00565 0.00557 2.60610 R6 2.03546 -0.00119 0.00000 0.00086 0.00086 2.03632 R7 4.21747 0.00166 0.00000 -0.17867 -0.17873 4.03874 R8 2.02681 0.00012 0.00000 0.00065 0.00065 2.02747 R9 2.02969 -0.00019 0.00000 -0.00122 -0.00122 2.02847 R10 2.59853 -0.00058 0.00000 0.00823 0.00829 2.60682 R11 2.02950 -0.00014 0.00000 -0.00142 -0.00142 2.02808 R12 2.02677 0.00025 0.00000 0.00068 0.00068 2.02746 R13 2.60526 -0.00087 0.00000 0.00345 0.00352 2.60878 R14 2.03454 -0.00091 0.00000 0.00096 0.00096 2.03549 R15 2.02920 -0.00013 0.00000 -0.00042 -0.00042 2.02878 R16 2.02654 0.00021 0.00000 0.00136 0.00136 2.02790 A1 1.73693 0.00249 0.00000 0.05579 0.05487 1.79180 A2 2.10776 -0.00083 0.00000 -0.01025 -0.01294 2.09481 A3 2.08364 -0.00012 0.00000 -0.00756 -0.00801 2.07563 A4 1.70772 0.00223 0.00000 0.04055 0.04082 1.74854 A5 1.60941 -0.00213 0.00000 -0.01621 -0.01573 1.59369 A6 2.02366 -0.00011 0.00000 -0.01450 -0.01509 2.00857 A7 2.11850 0.00188 0.00000 -0.00813 -0.00844 2.11006 A8 2.05402 -0.00115 0.00000 -0.00029 -0.00035 2.05367 A9 2.05617 -0.00116 0.00000 0.00000 -0.00007 2.05610 A10 1.73443 0.00210 0.00000 0.05839 0.05740 1.79183 A11 2.11153 -0.00083 0.00000 -0.01075 -0.01239 2.09914 A12 2.08664 -0.00021 0.00000 -0.00855 -0.00867 2.07797 A13 1.72107 0.00180 0.00000 0.02098 0.02142 1.74249 A14 1.59852 -0.00210 0.00000 -0.01967 -0.01914 1.57938 A15 2.01665 0.00030 0.00000 -0.00516 -0.00552 2.01112 A16 1.73077 0.00202 0.00000 0.06352 0.06269 1.79346 A17 1.60505 -0.00233 0.00000 -0.03293 -0.03238 1.57267 A18 1.72209 0.00179 0.00000 0.01646 0.01658 1.73867 A19 2.08911 -0.00040 0.00000 -0.00964 -0.00943 2.07968 A20 2.10902 -0.00058 0.00000 -0.00756 -0.00898 2.10005 A21 2.01536 0.00035 0.00000 -0.00275 -0.00295 2.01242 A22 2.11820 0.00206 0.00000 -0.01018 -0.01095 2.10726 A23 2.05712 -0.00121 0.00000 -0.00032 -0.00034 2.05678 A24 2.05632 -0.00136 0.00000 -0.00143 -0.00145 2.05487 A25 1.73599 0.00210 0.00000 0.05846 0.05766 1.79365 A26 1.61307 -0.00225 0.00000 -0.02666 -0.02610 1.58697 A27 1.70635 0.00252 0.00000 0.03875 0.03870 1.74506 A28 2.08640 -0.00023 0.00000 -0.00872 -0.00893 2.07747 A29 2.10551 -0.00066 0.00000 -0.00720 -0.00970 2.09580 A30 2.02273 -0.00008 0.00000 -0.01289 -0.01316 2.00957 D1 1.27051 -0.00462 0.00000 -0.10717 -0.10734 1.16317 D2 -1.51476 -0.00303 0.00000 -0.08068 -0.08064 -1.59540 D3 3.10526 -0.00056 0.00000 -0.02457 -0.02528 3.07998 D4 0.31999 0.00104 0.00000 0.00192 0.00142 0.32141 D5 -0.44009 -0.00357 0.00000 -0.11930 -0.11908 -0.55916 D6 3.05783 -0.00197 0.00000 -0.09280 -0.09237 2.96545 D7 -0.00050 -0.00009 0.00000 0.00071 0.00047 -0.00004 D8 -2.10342 0.00033 0.00000 0.00686 0.00748 -2.09594 D9 2.14566 0.00051 0.00000 0.02011 0.02157 2.16723 D10 -2.14969 -0.00054 0.00000 -0.01557 -0.01723 -2.16692 D11 2.03058 -0.00013 0.00000 -0.00943 -0.01022 2.02037 D12 -0.00352 0.00005 0.00000 0.00382 0.00387 0.00035 D13 2.09893 -0.00032 0.00000 -0.00258 -0.00342 2.09551 D14 -0.00398 0.00010 0.00000 0.00356 0.00359 -0.00039 D15 -2.03809 0.00028 0.00000 0.01681 0.01768 -2.02041 D16 -1.26735 0.00479 0.00000 0.10513 0.10534 -1.16200 D17 -3.11791 0.00147 0.00000 0.04406 0.04465 -3.07325 D18 0.42971 0.00352 0.00000 0.11460 0.11442 0.54413 D19 1.51750 0.00320 0.00000 0.07854 0.07855 1.59605 D20 -0.33306 -0.00012 0.00000 0.01747 0.01786 -0.31520 D21 -3.06862 0.00193 0.00000 0.08801 0.08762 -2.98100 D22 -0.00286 0.00017 0.00000 0.00037 0.00061 -0.00225 D23 2.10038 -0.00045 0.00000 -0.00775 -0.00828 2.09210 D24 -2.15584 -0.00033 0.00000 -0.01484 -0.01573 -2.17157 D25 2.15351 0.00044 0.00000 0.01231 0.01346 2.16697 D26 -2.02643 -0.00018 0.00000 0.00418 0.00457 -2.02187 D27 0.00054 -0.00006 0.00000 -0.00290 -0.00288 -0.00234 D28 -2.10272 0.00054 0.00000 0.00568 0.00634 -2.09638 D29 0.00053 -0.00007 0.00000 -0.00245 -0.00256 -0.00203 D30 2.02750 0.00005 0.00000 -0.00953 -0.01001 2.01749 D31 1.27484 -0.00509 0.00000 -0.11221 -0.11238 1.16246 D32 -1.51994 -0.00314 0.00000 -0.07323 -0.07329 -1.59323 D33 -0.42830 -0.00346 0.00000 -0.10909 -0.10891 -0.53721 D34 3.06011 -0.00151 0.00000 -0.07012 -0.06982 2.99029 D35 3.12332 -0.00178 0.00000 -0.05245 -0.05280 3.07052 D36 0.32855 0.00017 0.00000 -0.01347 -0.01371 0.31483 D37 -1.27582 0.00502 0.00000 0.11437 0.11444 -1.16137 D38 0.43921 0.00357 0.00000 0.11571 0.11546 0.55467 D39 -3.10753 0.00082 0.00000 0.03149 0.03194 -3.07559 D40 1.51911 0.00310 0.00000 0.07562 0.07561 1.59472 D41 -3.04905 0.00165 0.00000 0.07697 0.07663 -2.97242 D42 -0.31260 -0.00110 0.00000 -0.00725 -0.00689 -0.31949 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 -0.618864 -2.702399 -0.053809 2 6 0 -1.370012 -1.545190 -0.095031 3 6 0 -0.833929 -0.369749 -0.577561 4 6 0 0.664091 0.093008 0.874836 5 6 0 0.551446 -0.949321 1.771385 6 6 0 0.876993 -2.238284 1.399363 7 1 0 -1.030907 -3.594959 0.376442 8 1 0 -2.220260 -1.476857 0.563434 9 1 0 -0.112586 -0.822159 2.609904 10 1 0 1.653701 -2.390755 0.674063 11 1 0 0.728129 -3.049950 2.085380 12 1 0 0.128526 -2.863588 -0.807809 13 1 0 -1.405278 0.537846 -0.547173 14 1 0 -0.087015 -0.414639 -1.347195 15 1 0 1.419027 0.048430 0.113344 16 1 0 0.348020 1.080682 1.149935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380238 0.000000 3 C 2.400381 1.379087 0.000000 4 C 3.212890 2.786021 2.137210 0.000000 5 C 2.788233 2.744189 2.787960 1.379471 0.000000 6 C 2.136516 2.786149 3.213551 2.399037 1.380509 7 H 1.073107 2.130454 3.369110 4.089318 3.383653 8 H 2.108889 1.077575 2.109378 3.298626 3.069169 9 H 3.299543 3.069294 3.299234 2.109791 1.077136 10 H 2.406548 3.232542 3.440833 2.681178 2.120569 11 H 2.551727 3.379452 4.088369 3.368636 2.131303 12 H 1.073820 2.119397 2.683014 3.443775 3.239679 13 H 3.370615 2.131833 1.072889 2.549957 3.378779 14 H 2.681335 2.119468 1.073421 2.399852 3.227857 15 H 3.427536 3.218973 2.393331 1.073212 2.120685 16 H 4.086022 3.375912 2.546566 1.072884 2.132721 6 7 8 9 10 6 C 0.000000 7 H 2.554803 0.000000 8 H 3.297200 2.436366 0.000000 9 H 2.109522 3.676967 3.009811 0.000000 10 H 1.073584 2.957331 3.981836 3.054135 0.000000 11 H 1.073118 2.512312 3.672048 2.438233 1.811915 12 H 2.413051 1.811530 3.052888 3.988273 2.178457 13 H 4.087134 4.251270 2.440630 3.672574 4.407434 14 H 3.434906 3.738488 3.054431 3.978110 3.319730 15 H 2.678938 4.398373 3.971586 3.055580 2.513783 16 H 3.370099 4.935722 3.671656 2.442226 3.739269 11 12 13 14 15 11 H 0.000000 12 H 2.960540 0.000000 13 H 4.934982 3.740352 0.000000 14 H 4.403623 2.516892 1.812479 0.000000 15 H 3.737142 3.315685 2.941515 2.148435 0.000000 16 H 4.252254 4.408878 2.499781 2.942942 1.813042 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 1.066929 1.201198 -0.183135 2 6 0 1.370790 0.000975 0.426939 3 6 0 1.069721 -1.199181 -0.182047 4 6 0 -1.067488 -1.200244 -0.184441 5 6 0 -1.373397 -0.001873 0.426514 6 6 0 -1.069586 1.198792 -0.183329 7 1 0 1.255580 2.125986 0.327489 8 1 0 1.503278 0.002705 1.496337 9 1 0 -1.506529 -0.001651 1.495391 10 1 0 -1.086917 1.257788 -1.255150 11 1 0 -1.256731 2.123918 0.327259 12 1 0 1.091539 1.259825 -1.255071 13 1 0 1.252916 -2.125283 0.327722 14 1 0 1.080166 -1.257041 -1.253857 15 1 0 -1.068267 -1.255926 -1.256208 16 1 0 -1.246859 -2.128322 0.323081 --------------------------------------------------------------------- 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 229.6769764148 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 0.000569042 -0.000630680 0.003032587 2 6 -0.000531375 -0.000107513 -0.003505482 3 6 -0.000712216 0.000951511 0.002345611 4 6 -0.003322573 0.000314835 0.000355008 5 6 0.003822257 0.001018986 -0.000853558 6 6 -0.003414490 -0.001945650 -0.000354626 7 1 -0.000518685 -0.000484019 -0.000509511 8 1 -0.000168792 -0.000295954 -0.002162830 9 1 0.002182870 0.000467428 0.000405598 10 1 0.001746923 0.000228828 0.001614732 11 1 0.000864486 -0.000035983 0.000700878 12 1 -0.001229723 -0.000736209 -0.001178742 13 1 -0.000915770 -0.000032755 -0.000897024 14 1 -0.001950917 -0.000279315 -0.002064609 15 1 0.002488141 0.001036065 0.002165620 16 1 0.001090821 0.000530424 0.000906348 ------------------------------------------------------------------- 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 0.004868385 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 R1 R5 R13 1 0.58123 -0.57026 0.18214 -0.18121 0.17794 R10 D35 D17 D20 D36 1 -0.16871 -0.13863 0.13495 0.13249 -0.13155 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06489 0.18214 0.00142 -0.22122 2 R2 -0.57778 -0.57026 0.00002 0.00604 3 R3 0.00419 -0.00159 0.00056 0.01448 4 R4 0.00347 -0.00162 0.00291 0.01637 5 R5 -0.06477 -0.18121 -0.00061 0.02124 6 R6 0.00000 0.02183 -0.00092 0.02562 7 R7 0.57872 0.58123 0.00000 0.04133 8 R8 -0.00416 -0.00253 0.00025 0.05008 9 R9 -0.00345 0.00063 -0.00003 0.05248 10 R10 -0.06477 -0.16871 -0.00071 0.06174 11 R11 -0.00345 0.00115 -0.00003 0.06270 12 R12 -0.00416 -0.00227 -0.00031 0.06446 13 R13 0.06490 0.17794 0.00046 0.06563 14 R14 0.00000 0.01766 -0.00041 0.06623 15 R15 0.00348 -0.00079 0.00389 0.07009 16 R16 0.00418 -0.00090 -0.00005 0.07938 17 A1 0.10774 0.10200 -0.00052 0.08188 18 A2 -0.04334 -0.03407 0.00112 0.08281 19 A3 -0.01886 -0.02433 0.00199 0.08304 20 A4 0.04487 0.00870 0.00023 0.08686 21 A5 0.01004 0.02790 0.00092 0.09722 22 A6 -0.01706 -0.00900 0.00189 0.09908 23 A7 0.00014 -0.03963 -0.00003 0.14864 24 A8 -0.01037 0.01866 0.00014 0.14887 25 A9 0.01038 0.01858 0.00000 0.15641 26 A10 -0.10840 -0.08290 -0.00079 0.16449 27 A11 0.04231 0.03047 -0.00004 0.19102 28 A12 0.01732 0.02169 0.00581 0.31390 29 A13 -0.04420 -0.03442 0.00037 0.36029 30 A14 -0.00929 -0.00407 0.00017 0.36030 31 A15 0.01590 0.00453 0.00001 0.36030 32 A16 -0.10843 -0.09635 0.00006 0.36032 33 A17 -0.00905 -0.00273 0.00028 0.36056 34 A18 -0.04412 -0.03007 -0.00005 0.36058 35 A19 0.01660 0.02438 0.00006 0.36059 36 A20 0.04192 0.03135 0.00061 0.36064 37 A21 0.01537 0.00358 0.00000 0.36369 38 A22 -0.00002 -0.03822 0.00385 0.38282 39 A23 0.01039 0.01178 -0.00110 0.39489 40 A24 -0.01029 0.02216 0.00341 0.40111 41 A25 0.10767 0.11002 0.00138 0.42458 42 A26 0.01002 0.02347 -0.00277 0.48855 43 A27 0.04470 -0.00037 0.000001000.00000 44 A28 -0.01831 -0.02639 0.000001000.00000 45 A29 -0.04289 -0.02987 0.000001000.00000 46 A30 -0.01654 -0.00776 0.000001000.00000 47 D1 0.05693 0.05444 0.000001000.00000 48 D2 0.05428 0.05688 0.000001000.00000 49 D3 0.16804 0.12090 0.000001000.00000 50 D4 0.16539 0.12335 0.000001000.00000 51 D5 -0.01300 -0.03154 0.000001000.00000 52 D6 -0.01565 -0.02910 0.000001000.00000 53 D7 -0.00007 -0.00398 0.000001000.00000 54 D8 0.00004 0.00049 0.000001000.00000 55 D9 0.01029 0.00368 0.000001000.00000 56 D10 -0.01032 -0.00798 0.000001000.00000 57 D11 -0.01020 -0.00350 0.000001000.00000 58 D12 0.00004 -0.00031 0.000001000.00000 59 D13 -0.00003 -0.00563 0.000001000.00000 60 D14 0.00008 -0.00115 0.000001000.00000 61 D15 0.01033 0.00203 0.000001000.00000 62 D16 0.05569 0.04788 0.000001000.00000 63 D17 0.16744 0.13495 0.000001000.00000 64 D18 -0.01417 0.00059 0.000001000.00000 65 D19 0.05394 0.04542 0.000001000.00000 66 D20 0.16569 0.13249 0.000001000.00000 67 D21 -0.01592 -0.00186 0.000001000.00000 68 D22 -0.00004 -0.00233 0.000001000.00000 69 D23 0.00035 0.00935 0.000001000.00000 70 D24 0.01059 0.00996 0.000001000.00000 71 D25 -0.01063 -0.01273 0.000001000.00000 72 D26 -0.01025 -0.00105 0.000001000.00000 73 D27 -0.00001 -0.00044 0.000001000.00000 74 D28 -0.00036 -0.01212 0.000001000.00000 75 D29 0.00002 -0.00044 0.000001000.00000 76 D30 0.01026 0.00018 0.000001000.00000 77 D31 -0.05557 -0.04790 0.000001000.00000 78 D32 -0.05360 -0.04081 0.000001000.00000 79 D33 0.01433 0.00504 0.000001000.00000 80 D34 0.01630 0.01212 0.000001000.00000 81 D35 -0.16748 -0.13863 0.000001000.00000 82 D36 -0.16551 -0.13155 0.000001000.00000 83 D37 -0.05707 -0.05372 0.000001000.00000 84 D38 0.01309 0.03127 0.000001000.00000 85 D39 -0.16822 -0.11648 0.000001000.00000 86 D40 -0.05461 -0.06299 0.000001000.00000 87 D41 0.01555 0.02199 0.000001000.00000 88 D42 -0.16577 -0.12575 0.000001000.00000 RFO step: Lambda0=9.084566809D-06 Lambda=-1.09587962D-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 2.60827 0.00164 0.00000 0.00488 0.00488 2.61315 R2 4.03743 0.00266 0.00000 -0.02253 -0.02251 4.01492 R3 2.02788 0.00040 0.00000 0.00163 0.00163 2.02951 R4 2.02923 0.00008 0.00000 0.00047 0.00047 2.02970 R5 2.60610 0.00054 0.00000 0.00862 0.00861 2.61471 R6 2.03632 -0.00121 0.00000 -0.00057 -0.00057 2.03575 R7 4.03874 0.00487 0.00000 -0.03014 -0.03016 4.00858 R8 2.02747 0.00043 0.00000 0.00165 0.00165 2.02911 R9 2.02847 0.00013 0.00000 0.00043 0.00043 2.02890 R10 2.60682 0.00019 0.00000 0.00671 0.00671 2.61353 R11 2.02808 0.00017 0.00000 0.00050 0.00050 2.02858 R12 2.02746 0.00040 0.00000 0.00141 0.00141 2.02887 R13 2.60878 0.00140 0.00000 0.00379 0.00379 2.61258 R14 2.03549 -0.00097 0.00000 -0.00044 -0.00044 2.03505 R15 2.02878 0.00014 0.00000 0.00063 0.00063 2.02941 R16 2.02790 0.00036 0.00000 0.00140 0.00140 2.02929 A1 1.79180 0.00014 0.00000 0.01012 0.01003 1.80183 A2 2.09481 -0.00027 0.00000 -0.00467 -0.00489 2.08993 A3 2.07563 -0.00023 0.00000 -0.00462 -0.00487 2.07076 A4 1.74854 0.00093 0.00000 0.01206 0.01214 1.76068 A5 1.59369 0.00044 0.00000 0.01586 0.01589 1.60958 A6 2.00857 -0.00022 0.00000 -0.00901 -0.00930 1.99927 A7 2.11006 0.00240 0.00000 0.00375 0.00368 2.11374 A8 2.05367 -0.00109 0.00000 -0.00100 -0.00097 2.05270 A9 2.05610 -0.00134 0.00000 -0.00206 -0.00203 2.05406 A10 1.79183 -0.00020 0.00000 0.01115 0.01105 1.80288 A11 2.09914 -0.00039 0.00000 -0.00771 -0.00811 2.09103 A12 2.07797 -0.00040 0.00000 -0.00764 -0.00816 2.06981 A13 1.74249 0.00144 0.00000 0.01677 0.01690 1.75939 A14 1.57938 0.00103 0.00000 0.02673 0.02680 1.60618 A15 2.01112 -0.00023 0.00000 -0.00957 -0.01024 2.00088 A16 1.79346 -0.00031 0.00000 0.01155 0.01147 1.80493 A17 1.57267 0.00147 0.00000 0.02941 0.02950 1.60216 A18 1.73867 0.00157 0.00000 0.01848 0.01860 1.75727 A19 2.07968 -0.00064 0.00000 -0.00945 -0.01006 2.06962 A20 2.10005 -0.00031 0.00000 -0.00721 -0.00770 2.09235 A21 2.01242 -0.00025 0.00000 -0.00993 -0.01073 2.00169 A22 2.10726 0.00270 0.00000 0.00337 0.00331 2.11056 A23 2.05678 -0.00143 0.00000 -0.00178 -0.00176 2.05502 A24 2.05487 -0.00125 0.00000 -0.00059 -0.00056 2.05430 A25 1.79365 0.00002 0.00000 0.01015 0.01007 1.80372 A26 1.58697 0.00087 0.00000 0.01885 0.01890 1.60587 A27 1.74506 0.00106 0.00000 0.01410 0.01417 1.75923 A28 2.07747 -0.00047 0.00000 -0.00653 -0.00685 2.07061 A29 2.09580 -0.00021 0.00000 -0.00447 -0.00475 2.09105 A30 2.00957 -0.00023 0.00000 -0.00935 -0.00974 1.99982 D1 1.16317 -0.00111 0.00000 -0.02487 -0.02492 1.13825 D2 -1.59540 -0.00070 0.00000 -0.02640 -0.02641 -1.62181 D3 3.07998 0.00002 0.00000 -0.00498 -0.00509 3.07489 D4 0.32141 0.00043 0.00000 -0.00651 -0.00658 0.31483 D5 -0.55916 -0.00163 0.00000 -0.04822 -0.04815 -0.60732 D6 2.96545 -0.00123 0.00000 -0.04974 -0.04965 2.91581 D7 -0.00004 -0.00010 0.00000 0.00113 0.00113 0.00110 D8 -2.09594 0.00015 0.00000 0.00126 0.00126 -2.09468 D9 2.16723 0.00010 0.00000 0.00552 0.00551 2.17274 D10 -2.16692 -0.00022 0.00000 -0.00227 -0.00226 -2.16917 D11 2.02037 0.00003 0.00000 -0.00213 -0.00213 2.01824 D12 0.00035 -0.00002 0.00000 0.00213 0.00212 0.00247 D13 2.09551 -0.00020 0.00000 0.00225 0.00226 2.09777 D14 -0.00039 0.00005 0.00000 0.00239 0.00239 0.00200 D15 -2.02041 0.00000 0.00000 0.00665 0.00664 -2.01377 D16 -1.16200 0.00126 0.00000 0.02359 0.02365 -1.13835 D17 -3.07325 -0.00021 0.00000 -0.00158 -0.00139 -3.07465 D18 0.54413 0.00224 0.00000 0.05951 0.05936 0.60349 D19 1.59605 0.00091 0.00000 0.02535 0.02537 1.62142 D20 -0.31520 -0.00056 0.00000 0.00018 0.00033 -0.31487 D21 -2.98100 0.00189 0.00000 0.06126 0.06108 -2.91992 D22 -0.00225 0.00011 0.00000 0.00015 0.00014 -0.00211 D23 2.09210 -0.00021 0.00000 -0.00036 -0.00035 2.09175 D24 -2.17157 -0.00005 0.00000 -0.00337 -0.00328 -2.17484 D25 2.16697 0.00017 0.00000 0.00236 0.00228 2.16925 D26 -2.02187 -0.00015 0.00000 0.00185 0.00179 -2.02008 D27 -0.00234 0.00001 0.00000 -0.00115 -0.00114 -0.00348 D28 -2.09638 0.00027 0.00000 -0.00058 -0.00060 -2.09698 D29 -0.00203 -0.00004 0.00000 -0.00109 -0.00110 -0.00312 D30 2.01749 0.00011 0.00000 -0.00409 -0.00402 2.01347 D31 1.16246 -0.00113 0.00000 -0.02269 -0.02276 1.13970 D32 -1.59323 -0.00091 0.00000 -0.02541 -0.02544 -1.61867 D33 -0.53721 -0.00250 0.00000 -0.06150 -0.06132 -0.59852 D34 2.99029 -0.00228 0.00000 -0.06422 -0.06400 2.92629 D35 3.07052 0.00046 0.00000 0.00511 0.00490 3.07542 D36 0.31483 0.00068 0.00000 0.00239 0.00222 0.31705 D37 -1.16137 0.00094 0.00000 0.02268 0.02273 -1.13864 D38 0.55467 0.00184 0.00000 0.04901 0.04893 0.60360 D39 -3.07559 -0.00030 0.00000 0.00014 0.00026 -3.07533 D40 1.59472 0.00068 0.00000 0.02514 0.02516 1.61989 D41 -2.97242 0.00157 0.00000 0.05148 0.05136 -2.92106 D42 -0.31949 -0.00056 0.00000 0.00260 0.00269 -0.31680 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=-5.581415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616627 -2.704999 -0.047533 2 6 0 -1.371772 -1.548031 -0.105602 3 6 0 -0.830126 -0.363516 -0.572526 4 6 0 0.656447 0.095079 0.869519 5 6 0 0.561079 -0.948752 1.771779 6 6 0 0.871455 -2.242717 1.396714 7 1 0 -1.039759 -3.596769 0.375687 8 1 0 -2.239156 -1.485506 0.530209 9 1 0 -0.080073 -0.815443 2.626688 10 1 0 1.662261 -2.397150 0.686729 11 1 0 0.732868 -3.048200 2.093247 12 1 0 0.118736 -2.878757 -0.810864 13 1 0 -1.415768 0.536219 -0.551061 14 1 0 -0.104530 -0.406613 -1.362696 15 1 0 1.432678 0.064201 0.128662 16 1 0 0.353368 1.083070 1.160559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382820 0.000000 3 C 2.409096 1.383646 0.000000 4 C 3.209695 2.786458 2.121250 0.000000 5 C 2.789497 2.760364 2.788139 1.383022 0.000000 6 C 2.124604 2.787761 3.210091 2.406128 1.382517 7 H 1.073969 2.130539 3.375941 4.092765 3.394665 8 H 2.110344 1.077274 2.111931 3.316308 3.109810 9 H 3.318098 3.109756 3.316894 2.111671 1.076901 10 H 2.413969 3.248715 3.454473 2.693748 2.118441 11 H 2.553794 3.393369 4.093510 3.373952 2.130854 12 H 1.074070 2.118924 2.698811 3.457820 3.254325 13 H 3.376042 2.131776 1.073760 2.550828 3.392439 14 H 2.697123 2.118731 1.073646 2.411133 3.249904 15 H 3.449517 3.243319 2.407258 1.073479 2.117921 16 H 4.092658 3.391455 2.548892 1.073633 2.131908 6 7 8 9 10 6 C 0.000000 7 H 2.555130 0.000000 8 H 3.316640 2.433076 0.000000 9 H 2.110771 3.704561 3.083156 0.000000 10 H 1.073919 2.972666 4.009570 3.049748 0.000000 11 H 1.073856 2.528467 3.703786 2.435289 1.807189 12 H 2.417547 1.807085 3.049472 4.014169 2.203906 13 H 4.092395 4.252274 2.436080 3.702588 4.428435 14 H 3.455165 3.751496 3.050201 4.010352 3.359156 15 H 2.691616 4.424553 4.005646 3.049971 2.534245 16 H 3.374173 4.945474 3.703526 2.437572 3.748286 11 12 13 14 15 11 H 0.000000 12 H 2.973168 0.000000 13 H 4.945408 3.752900 0.000000 14 H 4.429758 2.542805 1.807493 0.000000 15 H 3.746514 3.357105 2.966221 2.192903 0.000000 16 H 4.252214 4.431437 2.521612 2.965744 1.807710 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 1.061548 1.204919 -0.180623 2 6 0 1.379505 0.000930 0.420630 3 6 0 1.061319 -1.204177 -0.180160 4 6 0 -1.059931 -1.203704 -0.181329 5 6 0 -1.380859 -0.000853 0.421087 6 6 0 -1.063054 1.202422 -0.180979 7 1 0 1.263085 2.126470 0.332734 8 1 0 1.541034 0.002036 1.485725 9 1 0 -1.542121 -0.000717 1.485845 10 1 0 -1.100606 1.267681 -1.252255 11 1 0 -1.265379 2.124924 0.330121 12 1 0 1.103295 1.272413 -1.251757 13 1 0 1.262141 -2.125804 0.332903 14 1 0 1.099877 -1.270390 -1.251068 15 1 0 -1.093022 -1.266552 -1.252456 16 1 0 -1.259466 -2.127285 0.328446 --------------------------------------------------------------------- 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 229.3692751020 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.002219129 0.000420122 -0.000224009 2 6 0.000561939 -0.000177731 -0.002111546 3 6 -0.001932204 -0.001267035 0.000894317 4 6 -0.000749365 -0.000198003 0.001677223 5 6 0.002082805 0.000050805 -0.000913635 6 6 -0.000118932 0.000533942 0.001844915 7 1 -0.000300551 0.000105602 0.000034817 8 1 0.000569124 0.000040342 -0.000646774 9 1 0.000652043 0.000064293 -0.000302781 10 1 0.000156922 -0.000129302 -0.000384734 11 1 -0.000034576 0.000135556 0.000324775 12 1 0.000574848 0.000056651 0.000086648 13 1 -0.000465060 -0.000120723 -0.000085586 14 1 0.000382473 0.000101524 -0.000449449 15 1 0.000678072 0.000244909 -0.000265365 16 1 0.000161591 0.000139049 0.000521183 ------------------------------------------------------------------- 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 R1 R5 R13 1 0.58219 -0.57166 0.18217 -0.18077 0.17784 R10 D35 D17 D20 D36 1 -0.16840 -0.13721 0.13334 0.13119 -0.13031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06463 0.18217 -0.00013 -0.22123 2 R2 -0.57925 -0.57166 0.00001 0.00605 3 R3 0.00417 -0.00162 -0.00009 0.01432 4 R4 0.00346 -0.00174 -0.00056 0.01668 5 R5 -0.06467 -0.18077 -0.00019 0.02105 6 R6 0.00000 0.02201 -0.00032 0.02533 7 R7 0.57872 0.58219 -0.00004 0.04189 8 R8 -0.00417 -0.00259 0.00029 0.04902 9 R9 -0.00347 0.00043 -0.00002 0.05333 10 R10 -0.06465 -0.16840 -0.00038 0.06072 11 R11 -0.00347 0.00092 -0.00003 0.06255 12 R12 -0.00418 -0.00236 0.00005 0.06499 13 R13 0.06459 0.17784 0.00016 0.06638 14 R14 0.00000 0.01779 -0.00019 0.06700 15 R15 0.00346 -0.00093 0.00008 0.07126 16 R16 0.00416 -0.00095 -0.00008 0.07915 17 A1 0.10819 0.10155 -0.00009 0.08172 18 A2 -0.04595 -0.03588 -0.00007 0.08264 19 A3 -0.02141 -0.02644 -0.00013 0.08277 20 A4 0.04567 0.00905 -0.00003 0.08656 21 A5 0.00946 0.02759 -0.00010 0.09874 22 A6 -0.01894 -0.01055 -0.00013 0.10037 23 A7 0.00000 -0.03945 0.00003 0.14884 24 A8 -0.01010 0.01879 0.00008 0.14910 25 A9 0.01007 0.01837 -0.00024 0.15780 26 A10 -0.10779 -0.08233 -0.00107 0.16507 27 A11 0.04579 0.03313 -0.00005 0.19197 28 A12 0.02117 0.02433 0.00229 0.31112 29 A13 -0.04559 -0.03605 0.00106 0.36027 30 A14 -0.00996 -0.00435 -0.00007 0.36030 31 A15 0.01873 0.00700 -0.00002 0.36030 32 A16 -0.10782 -0.09584 0.00016 0.36032 33 A17 -0.00992 -0.00351 0.00001 0.36056 34 A18 -0.04545 -0.03175 0.00001 0.36058 35 A19 0.02084 0.02776 0.00004 0.36058 36 A20 0.04568 0.03442 -0.00009 0.36065 37 A21 0.01847 0.00640 0.00004 0.36369 38 A22 -0.00008 -0.03801 0.00083 0.38230 39 A23 0.01006 0.01155 -0.00122 0.39466 40 A24 -0.01009 0.02227 0.00120 0.40064 41 A25 0.10811 0.10975 0.00031 0.42473 42 A26 0.00962 0.02328 -0.00387 0.48740 43 A27 0.04548 -0.00009 0.000001000.00000 44 A28 -0.02120 -0.02882 0.000001000.00000 45 A29 -0.04582 -0.03201 0.000001000.00000 46 A30 -0.01873 -0.00932 0.000001000.00000 47 D1 0.05504 0.05418 0.000001000.00000 48 D2 0.05300 0.05640 0.000001000.00000 49 D3 0.16618 0.11984 0.000001000.00000 50 D4 0.16414 0.12206 0.000001000.00000 51 D5 -0.01352 -0.03028 0.000001000.00000 52 D6 -0.01556 -0.02806 0.000001000.00000 53 D7 -0.00006 -0.00395 0.000001000.00000 54 D8 -0.00002 -0.00028 0.000001000.00000 55 D9 0.01110 0.00399 0.000001000.00000 56 D10 -0.01110 -0.00822 0.000001000.00000 57 D11 -0.01106 -0.00454 0.000001000.00000 58 D12 0.00006 -0.00027 0.000001000.00000 59 D13 0.00001 -0.00499 0.000001000.00000 60 D14 0.00005 -0.00132 0.000001000.00000 61 D15 0.01117 0.00295 0.000001000.00000 62 D16 0.05584 0.04614 0.000001000.00000 63 D17 0.16686 0.13334 0.000001000.00000 64 D18 -0.01293 0.00021 0.000001000.00000 65 D19 0.05364 0.04400 0.000001000.00000 66 D20 0.16465 0.13119 0.000001000.00000 67 D21 -0.01513 -0.00194 0.000001000.00000 68 D22 -0.00008 -0.00240 0.000001000.00000 69 D23 0.00000 0.00886 0.000001000.00000 70 D24 0.01103 0.01067 0.000001000.00000 71 D25 -0.01111 -0.01337 0.000001000.00000 72 D26 -0.01102 -0.00211 0.000001000.00000 73 D27 0.00001 -0.00030 0.000001000.00000 74 D28 -0.00011 -0.01188 0.000001000.00000 75 D29 -0.00002 -0.00062 0.000001000.00000 76 D30 0.01101 0.00119 0.000001000.00000 77 D31 -0.05575 -0.04626 0.000001000.00000 78 D32 -0.05332 -0.03937 0.000001000.00000 79 D33 0.01298 0.00544 0.000001000.00000 80 D34 0.01541 0.01234 0.000001000.00000 81 D35 -0.16689 -0.13721 0.000001000.00000 82 D36 -0.16446 -0.13031 0.000001000.00000 83 D37 -0.05519 -0.05341 0.000001000.00000 84 D38 0.01348 0.02991 0.000001000.00000 85 D39 -0.16631 -0.11544 0.000001000.00000 86 D40 -0.05335 -0.06257 0.000001000.00000 87 D41 0.01532 0.02075 0.000001000.00000 88 D42 -0.16447 -0.12460 0.000001000.00000 RFO step: Lambda0=8.225954071D-08 Lambda=-9.86555454D-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 2.61315 -0.00100 0.00000 -0.00117 -0.00117 2.61199 R2 4.01492 0.00185 0.00000 -0.00452 -0.00452 4.01040 R3 2.02951 0.00004 0.00000 0.00029 0.00029 2.02980 R4 2.02970 0.00032 0.00000 0.00113 0.00113 2.03083 R5 2.61471 -0.00139 0.00000 -0.00191 -0.00191 2.61280 R6 2.03575 -0.00084 0.00000 -0.00113 -0.00113 2.03462 R7 4.00858 0.00201 0.00000 -0.00337 -0.00337 4.00521 R8 2.02911 0.00015 0.00000 0.00058 0.00058 2.02969 R9 2.02890 0.00059 0.00000 0.00190 0.00190 2.03080 R10 2.61353 -0.00080 0.00000 -0.00036 -0.00036 2.61317 R11 2.02858 0.00067 0.00000 0.00213 0.00213 2.03071 R12 2.02887 0.00022 0.00000 0.00074 0.00074 2.02962 R13 2.61258 -0.00069 0.00000 -0.00032 -0.00032 2.61226 R14 2.03505 -0.00062 0.00000 -0.00075 -0.00075 2.03430 R15 2.02941 0.00039 0.00000 0.00133 0.00133 2.03074 R16 2.02929 0.00011 0.00000 0.00046 0.00046 2.02976 A1 1.80183 0.00027 0.00000 0.00504 0.00502 1.80685 A2 2.08993 -0.00032 0.00000 -0.00278 -0.00279 2.08714 A3 2.07076 0.00022 0.00000 0.00094 0.00095 2.07170 A4 1.76068 0.00044 0.00000 0.00285 0.00287 1.76355 A5 1.60958 -0.00081 0.00000 -0.00475 -0.00474 1.60484 A6 1.99927 0.00015 0.00000 0.00010 0.00010 1.99937 A7 2.11374 0.00111 0.00000 0.00120 0.00118 2.11492 A8 2.05270 -0.00050 0.00000 -0.00116 -0.00117 2.05153 A9 2.05406 -0.00070 0.00000 -0.00260 -0.00260 2.05146 A10 1.80288 0.00030 0.00000 0.00501 0.00499 1.80787 A11 2.09103 -0.00043 0.00000 -0.00440 -0.00441 2.08662 A12 2.06981 0.00019 0.00000 0.00110 0.00109 2.07089 A13 1.75939 0.00059 0.00000 0.00329 0.00331 1.76271 A14 1.60618 -0.00057 0.00000 0.00006 0.00006 1.60624 A15 2.00088 0.00008 0.00000 -0.00097 -0.00098 1.99990 A16 1.80493 -0.00006 0.00000 0.00398 0.00396 1.80889 A17 1.60216 -0.00023 0.00000 0.00227 0.00227 1.60444 A18 1.75727 0.00075 0.00000 0.00433 0.00435 1.76162 A19 2.06962 0.00009 0.00000 0.00083 0.00081 2.07043 A20 2.09235 -0.00032 0.00000 -0.00448 -0.00450 2.08785 A21 2.00169 0.00000 0.00000 -0.00168 -0.00170 1.99999 A22 2.11056 0.00126 0.00000 0.00230 0.00228 2.11284 A23 2.05502 -0.00071 0.00000 -0.00254 -0.00254 2.05249 A24 2.05430 -0.00062 0.00000 -0.00158 -0.00157 2.05273 A25 1.80372 -0.00001 0.00000 0.00433 0.00431 1.80803 A26 1.60587 -0.00054 0.00000 -0.00275 -0.00275 1.60312 A27 1.75923 0.00057 0.00000 0.00351 0.00352 1.76275 A28 2.07061 0.00013 0.00000 0.00045 0.00045 2.07106 A29 2.09105 -0.00023 0.00000 -0.00274 -0.00275 2.08830 A30 1.99982 0.00010 0.00000 -0.00040 -0.00041 1.99942 D1 1.13825 -0.00090 0.00000 -0.01002 -0.01002 1.12823 D2 -1.62181 -0.00047 0.00000 -0.00197 -0.00196 -1.62377 D3 3.07489 -0.00032 0.00000 -0.00424 -0.00425 3.07064 D4 0.31483 0.00012 0.00000 0.00381 0.00381 0.31863 D5 -0.60732 -0.00018 0.00000 -0.00770 -0.00770 -0.61502 D6 2.91581 0.00026 0.00000 0.00035 0.00036 2.91617 D7 0.00110 -0.00006 0.00000 -0.00052 -0.00052 0.00058 D8 -2.09468 -0.00003 0.00000 -0.00095 -0.00094 -2.09562 D9 2.17274 -0.00008 0.00000 -0.00036 -0.00035 2.17239 D10 -2.16917 0.00001 0.00000 -0.00063 -0.00064 -2.16981 D11 2.01824 0.00004 0.00000 -0.00106 -0.00106 2.01718 D12 0.00247 -0.00001 0.00000 -0.00047 -0.00047 0.00200 D13 2.09777 -0.00002 0.00000 -0.00002 -0.00002 2.09775 D14 0.00200 0.00001 0.00000 -0.00045 -0.00045 0.00155 D15 -2.01377 -0.00004 0.00000 0.00014 0.00014 -2.01363 D16 -1.13835 0.00091 0.00000 0.00997 0.00997 -1.12838 D17 -3.07465 0.00017 0.00000 0.00442 0.00443 -3.07021 D18 0.60349 0.00048 0.00000 0.01338 0.01338 0.61687 D19 1.62142 0.00052 0.00000 0.00221 0.00221 1.62364 D20 -0.31487 -0.00022 0.00000 -0.00334 -0.00332 -0.31820 D21 -2.91992 0.00009 0.00000 0.00562 0.00562 -2.91430 D22 -0.00211 0.00006 0.00000 0.00082 0.00082 -0.00129 D23 2.09175 0.00008 0.00000 0.00304 0.00304 2.09479 D24 -2.17484 0.00013 0.00000 0.00237 0.00237 -2.17247 D25 2.16925 -0.00004 0.00000 -0.00068 -0.00067 2.16858 D26 -2.02008 -0.00003 0.00000 0.00155 0.00155 -2.01852 D27 -0.00348 0.00002 0.00000 0.00088 0.00088 -0.00260 D28 -2.09698 -0.00002 0.00000 -0.00123 -0.00123 -2.09821 D29 -0.00312 0.00000 0.00000 0.00099 0.00099 -0.00213 D30 2.01347 0.00005 0.00000 0.00032 0.00032 2.01379 D31 1.13970 -0.00088 0.00000 -0.01089 -0.01090 1.12881 D32 -1.61867 -0.00053 0.00000 -0.00524 -0.00524 -1.62391 D33 -0.59852 -0.00060 0.00000 -0.01623 -0.01622 -0.61475 D34 2.92629 -0.00024 0.00000 -0.01057 -0.01057 2.91572 D35 3.07542 -0.00014 0.00000 -0.00481 -0.00483 3.07060 D36 0.31705 0.00021 0.00000 0.00084 0.00083 0.31788 D37 -1.13864 0.00088 0.00000 0.01064 0.01064 -1.12800 D38 0.60360 0.00028 0.00000 0.01010 0.01010 0.61370 D39 -3.07533 0.00029 0.00000 0.00452 0.00453 -3.07080 D40 1.61989 0.00051 0.00000 0.00479 0.00478 1.62467 D41 -2.92106 -0.00010 0.00000 0.00425 0.00424 -2.91682 D42 -0.31680 -0.00008 0.00000 -0.00134 -0.00133 -0.31813 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=-4.940724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616795 -2.704778 -0.046337 2 6 0 -1.372873 -1.549559 -0.111905 3 6 0 -0.830050 -0.364004 -0.571773 4 6 0 0.655210 0.095265 0.868786 5 6 0 0.567358 -0.948244 1.771888 6 6 0 0.869800 -2.243764 1.396331 7 1 0 -1.044278 -3.595083 0.375989 8 1 0 -2.242167 -1.486905 0.520257 9 1 0 -0.068560 -0.813035 2.629903 10 1 0 1.659251 -2.403226 0.684886 11 1 0 0.731348 -3.046140 2.096844 12 1 0 0.122765 -2.881333 -0.805806 13 1 0 -1.420783 0.532757 -0.550021 14 1 0 -0.104518 -0.402378 -1.363609 15 1 0 1.433081 0.070737 0.127776 16 1 0 0.352293 1.081805 1.166300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382203 0.000000 3 C 2.408482 1.382634 0.000000 4 C 3.208690 2.789323 2.119466 0.000000 5 C 2.791697 2.770334 2.790490 1.382831 0.000000 6 C 2.122214 2.790391 3.208804 2.407366 1.382348 7 H 1.074124 2.128423 3.374021 4.092649 3.398773 8 H 2.108572 1.076674 2.108912 3.319568 3.122526 9 H 3.322877 3.124294 3.321479 2.109594 1.076505 10 H 2.409566 3.249216 3.454597 2.698958 2.119145 11 H 2.554847 3.397951 4.093084 3.373774 2.129238 12 H 1.074669 2.119447 2.701773 3.456572 3.252538 13 H 3.373681 2.128445 1.074066 2.552285 3.396664 14 H 2.701607 2.119319 1.074651 2.410068 3.252803 15 H 3.454822 3.249028 2.408346 1.074607 2.119175 16 H 4.092412 3.396187 2.551313 1.074026 2.129340 6 7 8 9 10 6 C 0.000000 7 H 2.555554 0.000000 8 H 3.320343 2.429025 0.000000 9 H 2.109314 3.711056 3.103107 0.000000 10 H 1.074623 2.970692 4.010961 3.049119 0.000000 11 H 1.074102 2.532889 3.709263 2.431205 1.807753 12 H 2.411215 1.807780 3.048898 4.014792 2.193522 13 H 4.091958 4.247153 2.428827 3.708312 4.430756 14 H 3.457928 3.755358 3.048720 4.014732 3.363124 15 H 2.698783 4.431382 4.010952 3.049036 2.545981 16 H 3.373445 4.944520 3.707677 2.430982 3.753044 11 12 13 14 15 11 H 0.000000 12 H 2.970338 0.000000 13 H 4.944296 3.755526 0.000000 14 H 4.434285 2.551082 1.808026 0.000000 15 H 3.752943 3.362026 2.969413 2.193691 0.000000 16 H 4.248473 4.432645 2.528045 2.968487 1.808007 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 1.061034 1.204337 -0.179343 2 6 0 1.384673 0.000256 0.417257 3 6 0 1.060019 -1.204145 -0.179142 4 6 0 -1.059447 -1.203826 -0.180055 5 6 0 -1.385661 -0.000222 0.417560 6 6 0 -1.061179 1.203539 -0.179564 7 1 0 1.266392 2.123853 0.336467 8 1 0 1.550146 0.000325 1.481140 9 1 0 -1.552960 -0.000592 1.480986 10 1 0 -1.095823 1.273135 -1.251371 11 1 0 -1.266496 2.124053 0.334434 12 1 0 1.097698 1.275621 -1.251019 13 1 0 1.264522 -2.123299 0.337532 14 1 0 1.098549 -1.275461 -1.250732 15 1 0 -1.095141 -1.272846 -1.251850 16 1 0 -1.263521 -2.124419 0.334140 --------------------------------------------------------------------- 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 229.3307333722 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.001736341 -0.000647942 -0.000866743 2 6 0.000966745 -0.000253367 -0.000325150 3 6 -0.001272516 0.000174731 -0.000604790 4 6 0.000366095 0.000679893 0.001081825 5 6 0.000572562 -0.000434716 -0.001259253 6 6 0.000904617 0.000159285 0.001748481 7 1 -0.000018287 0.000021130 0.000011068 8 1 0.000050441 -0.000098789 -0.000432150 9 1 0.000395150 0.000025105 0.000008600 10 1 -0.000215007 -0.000006755 -0.000000229 11 1 -0.000005875 0.000074352 0.000077300 12 1 0.000048477 0.000112939 0.000273044 13 1 -0.000072196 -0.000001182 -0.000125852 14 1 0.000014696 0.000087591 0.000214245 15 1 -0.000140094 0.000057328 0.000047131 16 1 0.000141534 0.000050398 0.000152474 ------------------------------------------------------------------- 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 R1 R5 R13 1 0.58734 -0.56534 0.18164 -0.18123 0.17720 R10 D20 D35 D36 D17 1 -0.16915 0.13331 -0.13118 -0.12967 0.12758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06456 0.18164 -0.00056 -0.22194 2 R2 -0.57951 -0.56534 0.00002 0.00603 3 R3 0.00417 -0.00190 -0.00020 0.01386 4 R4 0.00346 -0.00199 0.00039 0.01735 5 R5 -0.06460 -0.18123 -0.00012 0.02211 6 R6 0.00000 0.02252 0.00016 0.03457 7 R7 0.57905 0.58734 0.00001 0.04201 8 R8 -0.00417 -0.00312 0.00016 0.04827 9 R9 -0.00347 -0.00031 0.00000 0.05336 10 R10 -0.06457 -0.16915 -0.00013 0.06028 11 R11 -0.00347 0.00002 -0.00001 0.06253 12 R12 -0.00418 -0.00297 0.00006 0.06503 13 R13 0.06452 0.17720 0.00003 0.06656 14 R14 0.00000 0.01806 -0.00005 0.06710 15 R15 0.00346 -0.00136 -0.00006 0.07120 16 R16 0.00417 -0.00130 -0.00007 0.07902 17 A1 0.10828 0.09622 0.00000 0.08193 18 A2 -0.04652 -0.03351 0.00003 0.08280 19 A3 -0.02145 -0.02702 -0.00016 0.08307 20 A4 0.04600 0.00554 0.00003 0.08678 21 A5 0.00921 0.03131 0.00001 0.09912 22 A6 -0.01898 -0.01002 0.00007 0.10075 23 A7 0.00000 -0.04187 0.00005 0.14849 24 A8 -0.00987 0.02077 0.00002 0.14888 25 A9 0.00985 0.02131 -0.00003 0.15837 26 A10 -0.10793 -0.08720 -0.00029 0.16432 27 A11 0.04651 0.03793 -0.00004 0.19248 28 A12 0.02168 0.02383 0.00251 0.29637 29 A13 -0.04608 -0.04057 -0.00006 0.36028 30 A14 -0.00964 -0.00558 0.00000 0.36030 31 A15 0.01907 0.00928 0.00000 0.36030 32 A16 -0.10793 -0.10009 0.00003 0.36052 33 A17 -0.00961 -0.00702 0.00000 0.36058 34 A18 -0.04598 -0.03748 0.00001 0.36058 35 A19 0.02152 0.02774 -0.00001 0.36064 36 A20 0.04647 0.03975 -0.00031 0.36131 37 A21 0.01895 0.00947 0.00002 0.36368 38 A22 -0.00005 -0.04164 -0.00123 0.37988 39 A23 0.00985 0.01449 -0.00036 0.39351 40 A24 -0.00989 0.02456 0.00039 0.39943 41 A25 0.10820 0.10480 0.00012 0.42477 42 A26 0.00939 0.02490 -0.00123 0.47774 43 A27 0.04584 -0.00429 0.000001000.00000 44 A28 -0.02139 -0.02899 0.000001000.00000 45 A29 -0.04647 -0.02951 0.000001000.00000 46 A30 -0.01888 -0.00839 0.000001000.00000 47 D1 0.05476 0.06563 0.000001000.00000 48 D2 0.05271 0.05978 0.000001000.00000 49 D3 0.16589 0.12412 0.000001000.00000 50 D4 0.16384 0.11827 0.000001000.00000 51 D5 -0.01362 -0.01994 0.000001000.00000 52 D6 -0.01567 -0.02579 0.000001000.00000 53 D7 -0.00003 -0.00340 0.000001000.00000 54 D8 0.00029 0.00083 0.000001000.00000 55 D9 0.01163 0.00425 0.000001000.00000 56 D10 -0.01162 -0.00734 0.000001000.00000 57 D11 -0.01130 -0.00310 0.000001000.00000 58 D12 0.00004 0.00031 0.000001000.00000 59 D13 -0.00028 -0.00505 0.000001000.00000 60 D14 0.00004 -0.00081 0.000001000.00000 61 D15 0.01138 0.00261 0.000001000.00000 62 D16 0.05550 0.03399 0.000001000.00000 63 D17 0.16639 0.12758 0.000001000.00000 64 D18 -0.01304 -0.01660 0.000001000.00000 65 D19 0.05333 0.03973 0.000001000.00000 66 D20 0.16422 0.13331 0.000001000.00000 67 D21 -0.01521 -0.01086 0.000001000.00000 68 D22 -0.00006 -0.00330 0.000001000.00000 69 D23 0.00016 0.00560 0.000001000.00000 70 D24 0.01145 0.00886 0.000001000.00000 71 D25 -0.01151 -0.01358 0.000001000.00000 72 D26 -0.01130 -0.00468 0.000001000.00000 73 D27 -0.00001 -0.00143 0.000001000.00000 74 D28 -0.00025 -0.01070 0.000001000.00000 75 D29 -0.00003 -0.00180 0.000001000.00000 76 D30 0.01126 0.00145 0.000001000.00000 77 D31 -0.05539 -0.03306 0.000001000.00000 78 D32 -0.05300 -0.03155 0.000001000.00000 79 D33 0.01306 0.02551 0.000001000.00000 80 D34 0.01545 0.02701 0.000001000.00000 81 D35 -0.16640 -0.13118 0.000001000.00000 82 D36 -0.16401 -0.12967 0.000001000.00000 83 D37 -0.05488 -0.06534 0.000001000.00000 84 D38 0.01356 0.01692 0.000001000.00000 85 D39 -0.16600 -0.11970 0.000001000.00000 86 D40 -0.05304 -0.06901 0.000001000.00000 87 D41 0.01540 0.01326 0.000001000.00000 88 D42 -0.16415 -0.12337 0.000001000.00000 RFO step: Lambda0=1.417847503D-06 Lambda=-4.45628404D-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 2.61199 -0.00014 0.00000 0.00129 0.00129 2.61327 R2 4.01040 0.00156 0.00000 -0.00011 -0.00012 4.01029 R3 2.02980 -0.00001 0.00000 0.00006 0.00006 2.02986 R4 2.03083 -0.00018 0.00000 -0.00054 -0.00054 2.03029 R5 2.61280 0.00020 0.00000 0.00104 0.00104 2.61384 R6 2.03462 -0.00030 0.00000 0.00012 0.00012 2.03474 R7 4.00521 0.00125 0.00000 0.00465 0.00465 4.00986 R8 2.02969 0.00004 0.00000 0.00025 0.00025 2.02994 R9 2.03080 -0.00015 0.00000 -0.00034 -0.00034 2.03045 R10 2.61317 0.00005 0.00000 0.00048 0.00048 2.61365 R11 2.03071 -0.00014 0.00000 -0.00025 -0.00025 2.03046 R12 2.02962 0.00005 0.00000 0.00029 0.00029 2.02990 R13 2.61226 -0.00022 0.00000 0.00093 0.00092 2.61318 R14 2.03430 -0.00022 0.00000 0.00019 0.00019 2.03449 R15 2.03074 -0.00016 0.00000 -0.00042 -0.00042 2.03032 R16 2.02976 0.00000 0.00000 0.00006 0.00006 2.02982 A1 1.80685 -0.00013 0.00000 0.00136 0.00135 1.80820 A2 2.08714 -0.00003 0.00000 0.00001 0.00001 2.08715 A3 2.07170 0.00009 0.00000 -0.00016 -0.00016 2.07154 A4 1.76355 0.00029 0.00000 0.00200 0.00200 1.76555 A5 1.60484 -0.00033 0.00000 -0.00257 -0.00257 1.60227 A6 1.99937 0.00003 0.00000 -0.00037 -0.00036 1.99900 A7 2.11492 0.00113 0.00000 0.00386 0.00385 2.11877 A8 2.05153 -0.00054 0.00000 -0.00129 -0.00129 2.05024 A9 2.05146 -0.00055 0.00000 -0.00134 -0.00134 2.05012 A10 1.80787 -0.00011 0.00000 0.00051 0.00051 1.80838 A11 2.08662 -0.00005 0.00000 -0.00045 -0.00045 2.08616 A12 2.07089 0.00011 0.00000 0.00117 0.00117 2.07206 A13 1.76271 0.00034 0.00000 0.00128 0.00128 1.76399 A14 1.60624 -0.00030 0.00000 -0.00059 -0.00059 1.60565 A15 1.99990 -0.00002 0.00000 -0.00138 -0.00138 1.99852 A16 1.80889 -0.00013 0.00000 0.00012 0.00011 1.80899 A17 1.60444 -0.00019 0.00000 0.00112 0.00112 1.60556 A18 1.76162 0.00038 0.00000 0.00232 0.00232 1.76394 A19 2.07043 0.00004 0.00000 0.00172 0.00172 2.07215 A20 2.08785 -0.00005 0.00000 -0.00193 -0.00193 2.08592 A21 1.99999 -0.00002 0.00000 -0.00157 -0.00157 1.99842 A22 2.11284 0.00124 0.00000 0.00557 0.00556 2.11840 A23 2.05249 -0.00059 0.00000 -0.00229 -0.00229 2.05020 A24 2.05273 -0.00060 0.00000 -0.00202 -0.00202 2.05071 A25 1.80803 -0.00017 0.00000 0.00108 0.00107 1.80910 A26 1.60312 -0.00024 0.00000 -0.00109 -0.00109 1.60203 A27 1.76275 0.00032 0.00000 0.00243 0.00244 1.76519 A28 2.07106 0.00004 0.00000 0.00045 0.00045 2.07151 A29 2.08830 -0.00002 0.00000 -0.00122 -0.00122 2.08708 A30 1.99942 0.00003 0.00000 -0.00051 -0.00051 1.99891 D1 1.12823 -0.00041 0.00000 -0.00371 -0.00372 1.12452 D2 -1.62377 -0.00038 0.00000 -0.00687 -0.00687 -1.63064 D3 3.07064 -0.00015 0.00000 -0.00026 -0.00026 3.07037 D4 0.31863 -0.00012 0.00000 -0.00342 -0.00342 0.31521 D5 -0.61502 0.00004 0.00000 -0.00141 -0.00141 -0.61642 D6 2.91617 0.00007 0.00000 -0.00456 -0.00456 2.91160 D7 0.00058 -0.00003 0.00000 -0.00050 -0.00050 0.00008 D8 -2.09562 0.00002 0.00000 -0.00084 -0.00083 -2.09645 D9 2.17239 0.00001 0.00000 -0.00038 -0.00037 2.17202 D10 -2.16981 -0.00007 0.00000 -0.00190 -0.00191 -2.17172 D11 2.01718 -0.00001 0.00000 -0.00224 -0.00224 2.01494 D12 0.00200 -0.00003 0.00000 -0.00178 -0.00178 0.00022 D13 2.09775 -0.00006 0.00000 -0.00119 -0.00119 2.09655 D14 0.00155 -0.00001 0.00000 -0.00153 -0.00153 0.00002 D15 -2.01363 -0.00002 0.00000 -0.00107 -0.00107 -2.01470 D16 -1.12838 0.00039 0.00000 0.00364 0.00364 -1.12475 D17 -3.07021 0.00006 0.00000 0.00190 0.00190 -3.06831 D18 0.61687 0.00001 0.00000 0.00364 0.00364 0.62050 D19 1.62364 0.00036 0.00000 0.00680 0.00680 1.63044 D20 -0.31820 0.00003 0.00000 0.00507 0.00507 -0.31313 D21 -2.91430 -0.00003 0.00000 0.00680 0.00680 -2.90750 D22 -0.00129 0.00004 0.00000 0.00150 0.00150 0.00021 D23 2.09479 0.00000 0.00000 0.00365 0.00365 2.09844 D24 -2.17247 -0.00001 0.00000 0.00260 0.00260 -2.16988 D25 2.16858 0.00008 0.00000 0.00175 0.00175 2.17033 D26 -2.01852 0.00005 0.00000 0.00390 0.00390 -2.01463 D27 -0.00260 0.00003 0.00000 0.00284 0.00285 0.00024 D28 -2.09821 0.00004 0.00000 0.00036 0.00036 -2.09785 D29 -0.00213 0.00000 0.00000 0.00251 0.00251 0.00038 D30 2.01379 -0.00002 0.00000 0.00146 0.00146 2.01525 D31 1.12881 -0.00035 0.00000 -0.00523 -0.00523 1.12358 D32 -1.62391 -0.00034 0.00000 -0.00831 -0.00831 -1.63222 D33 -0.61475 -0.00005 0.00000 -0.00721 -0.00721 -0.62196 D34 2.91572 -0.00005 0.00000 -0.01029 -0.01029 2.90543 D35 3.07060 0.00001 0.00000 -0.00319 -0.00319 3.06741 D36 0.31788 0.00001 0.00000 -0.00627 -0.00627 0.31161 D37 -1.12800 0.00035 0.00000 0.00422 0.00422 -1.12377 D38 0.61370 -0.00002 0.00000 0.00372 0.00372 0.61742 D39 -3.07080 0.00009 0.00000 0.00101 0.00102 -3.06978 D40 1.62467 0.00035 0.00000 0.00724 0.00725 1.63192 D41 -2.91682 -0.00002 0.00000 0.00675 0.00675 -2.91008 D42 -0.31813 0.00009 0.00000 0.00404 0.00404 -0.31409 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=-2.159973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617519 -2.706875 -0.045397 2 6 0 -1.372520 -1.550371 -0.114973 3 6 0 -0.831148 -0.362877 -0.573204 4 6 0 0.655651 0.097532 0.869024 5 6 0 0.571295 -0.948413 1.770025 6 6 0 0.869583 -2.246069 1.396725 7 1 0 -1.047481 -3.596325 0.376289 8 1 0 -2.245653 -1.488742 0.512088 9 1 0 -0.058838 -0.811574 2.632168 10 1 0 1.657989 -2.409852 0.685441 11 1 0 0.730827 -3.045498 2.100590 12 1 0 0.123666 -2.885305 -0.802434 13 1 0 -1.424085 0.532583 -0.551245 14 1 0 -0.105694 -0.397748 -1.365028 15 1 0 1.433454 0.079283 0.127954 16 1 0 0.351554 1.082368 1.171487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382884 0.000000 3 C 2.412166 1.383185 0.000000 4 C 3.212760 2.792367 2.121926 0.000000 5 C 2.793067 2.773804 2.792923 1.383083 0.000000 6 C 2.122153 2.792177 3.212401 2.411784 1.382837 7 H 1.074155 2.129065 3.376910 4.097320 3.402113 8 H 2.108425 1.076738 2.108615 3.325843 3.132021 9 H 3.327709 3.133427 3.327491 2.108469 1.076607 10 H 2.408378 3.250132 3.459783 2.706540 2.119677 11 H 2.556945 3.401205 4.096999 3.376543 2.128964 12 H 1.074382 2.119722 2.706816 3.460361 3.251071 13 H 3.376465 2.128777 1.074200 2.555726 3.400468 14 H 2.708405 2.120384 1.074470 2.411626 3.254244 15 H 3.463988 3.253963 2.411545 1.074475 2.120348 16 H 4.096129 3.399813 2.555673 1.074179 2.128522 6 7 8 9 10 6 C 0.000000 7 H 2.557267 0.000000 8 H 3.325782 2.428161 0.000000 9 H 2.108569 3.717694 3.120170 0.000000 10 H 1.074399 2.970330 4.014588 3.048235 0.000000 11 H 1.074135 2.537520 3.715678 2.428284 1.807297 12 H 2.408592 1.807352 3.048282 4.016236 2.189515 13 H 4.095902 4.248533 2.427222 3.715478 4.436947 14 H 3.463342 3.761654 3.048485 4.018833 3.370989 15 H 2.708319 4.441486 4.017722 3.048220 2.560664 16 H 3.376030 4.947707 3.713610 2.426731 3.760135 11 12 13 14 15 11 H 0.000000 12 H 2.970161 0.000000 13 H 4.947579 3.760397 0.000000 14 H 4.440817 2.560675 1.807184 0.000000 15 H 3.761547 3.371935 2.971922 2.196709 0.000000 16 H 4.248101 4.437423 2.534357 2.972159 1.807110 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 1.062438 1.205168 -0.178452 2 6 0 1.386632 -0.001145 0.414908 3 6 0 1.059922 -1.206996 -0.178712 4 6 0 -1.062003 -1.204930 -0.178723 5 6 0 -1.387170 0.001410 0.414513 6 6 0 -1.059714 1.206853 -0.178716 7 1 0 1.270976 2.123400 0.338433 8 1 0 1.558844 -0.001446 1.477785 9 1 0 -1.561324 0.001344 1.476941 10 1 0 -1.093077 1.280345 -1.250079 11 1 0 -1.266542 2.125575 0.337945 12 1 0 1.096437 1.278630 -1.249780 13 1 0 1.265267 -2.125128 0.339720 14 1 0 1.097293 -1.282045 -1.249905 15 1 0 -1.099415 -1.280311 -1.249897 16 1 0 -1.269088 -2.122524 0.339926 --------------------------------------------------------------------- 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 229.1747327766 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.001551388 0.000167271 -0.000987857 2 6 0.000785819 -0.000049557 -0.000160272 3 6 -0.001314074 -0.000572464 -0.000517232 4 6 0.000695215 0.000197079 0.001343660 5 6 0.000197769 -0.000284231 -0.000797830 6 6 0.000939915 0.000783062 0.001414930 7 1 -0.000059286 0.000110436 0.000049616 8 1 0.000185632 -0.000041897 -0.000238905 9 1 0.000135022 -0.000057780 -0.000145326 10 1 -0.000118210 -0.000000772 -0.000168548 11 1 -0.000052281 0.000088817 0.000052105 12 1 0.000145562 0.000069243 0.000073793 13 1 -0.000063906 -0.000111647 -0.000008799 14 1 0.000280570 -0.000037292 0.000263462 15 1 -0.000268471 -0.000217195 -0.000266889 16 1 0.000062112 -0.000043074 0.000094092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551388 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 R5 R1 R13 1 0.58649 -0.56302 -0.18148 0.18110 0.17668 R10 D42 D20 D3 D39 1 -0.16955 -0.12943 0.12762 0.12624 -0.12417 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.18110 -0.00036 -0.22073 2 R2 -0.57947 -0.56302 0.00008 0.00595 3 R3 0.00418 -0.00199 -0.00033 0.01280 4 R4 0.00347 -0.00196 -0.00021 0.01656 5 R5 -0.06450 -0.18148 0.00009 0.02203 6 R6 0.00000 0.02230 0.00000 0.04025 7 R7 0.57959 0.58649 -0.00003 0.04264 8 R8 -0.00417 -0.00346 -0.00010 0.04899 9 R9 -0.00346 -0.00065 0.00000 0.05337 10 R10 -0.06452 -0.16955 -0.00015 0.05961 11 R11 -0.00346 -0.00047 -0.00001 0.06255 12 R12 -0.00417 -0.00341 -0.00001 0.06506 13 R13 0.06453 0.17668 -0.00002 0.06683 14 R14 0.00000 0.01770 0.00006 0.06858 15 R15 0.00347 -0.00148 0.00014 0.07166 16 R16 0.00417 -0.00147 -0.00005 0.07884 17 A1 0.10805 0.09241 0.00018 0.08173 18 A2 -0.04675 -0.03303 -0.00020 0.08243 19 A3 -0.02141 -0.02737 -0.00006 0.08286 20 A4 0.04621 0.00297 0.00000 0.08688 21 A5 0.00921 0.03823 0.00004 0.09931 22 A6 -0.01896 -0.01036 0.00010 0.10130 23 A7 0.00001 -0.04462 0.00010 0.14870 24 A8 -0.00976 0.02168 0.00004 0.14914 25 A9 0.00980 0.02280 -0.00036 0.15882 26 A10 -0.10812 -0.09027 -0.00083 0.16229 27 A11 0.04666 0.04015 0.00002 0.19282 28 A12 0.02172 0.02124 0.00109 0.26658 29 A13 -0.04629 -0.04200 0.00003 0.36029 30 A14 -0.00915 -0.00304 0.00001 0.36030 31 A15 0.01909 0.01094 0.00000 0.36030 32 A16 -0.10818 -0.10246 -0.00001 0.36052 33 A17 -0.00903 -0.00749 0.00000 0.36058 34 A18 -0.04634 -0.04084 0.00001 0.36058 35 A19 0.02172 0.02389 -0.00006 0.36065 36 A20 0.04673 0.04483 0.00003 0.36146 37 A21 0.01910 0.01188 0.00003 0.36368 38 A22 0.00004 -0.04750 -0.00040 0.37597 39 A23 0.00974 0.01732 -0.00043 0.39285 40 A24 -0.00980 0.02682 0.00008 0.39916 41 A25 0.10805 0.10168 0.00002 0.42491 42 A26 0.00928 0.02893 -0.00177 0.46881 43 A27 0.04618 -0.00754 0.000001000.00000 44 A28 -0.02145 -0.03071 0.000001000.00000 45 A29 -0.04680 -0.02692 0.000001000.00000 46 A30 -0.01896 -0.00834 0.000001000.00000 47 D1 0.05477 0.07332 0.000001000.00000 48 D2 0.05254 0.06813 0.000001000.00000 49 D3 0.16603 0.12624 0.000001000.00000 50 D4 0.16380 0.12105 0.000001000.00000 51 D5 -0.01342 -0.01802 0.000001000.00000 52 D6 -0.01564 -0.02321 0.000001000.00000 53 D7 0.00005 -0.00217 0.000001000.00000 54 D8 0.00053 0.00324 0.000001000.00000 55 D9 0.01192 0.00603 0.000001000.00000 56 D10 -0.01184 -0.00436 0.000001000.00000 57 D11 -0.01135 0.00105 0.000001000.00000 58 D12 0.00004 0.00384 0.000001000.00000 59 D13 -0.00046 -0.00302 0.000001000.00000 60 D14 0.00003 0.00239 0.000001000.00000 61 D15 0.01142 0.00518 0.000001000.00000 62 D16 0.05471 0.02620 0.000001000.00000 63 D17 0.16591 0.12266 0.000001000.00000 64 D18 -0.01352 -0.02423 0.000001000.00000 65 D19 0.05280 0.03116 0.000001000.00000 66 D20 0.16401 0.12762 0.000001000.00000 67 D21 -0.01543 -0.01927 0.000001000.00000 68 D22 -0.00003 -0.00622 0.000001000.00000 69 D23 0.00030 -0.00212 0.000001000.00000 70 D24 0.01171 0.00297 0.000001000.00000 71 D25 -0.01175 -0.01612 0.000001000.00000 72 D26 -0.01142 -0.01203 0.000001000.00000 73 D27 0.00000 -0.00694 0.000001000.00000 74 D28 -0.00037 -0.01112 0.000001000.00000 75 D29 -0.00004 -0.00703 0.000001000.00000 76 D30 0.01138 -0.00194 0.000001000.00000 77 D31 -0.05458 -0.02145 0.000001000.00000 78 D32 -0.05245 -0.01820 0.000001000.00000 79 D33 0.01356 0.04069 0.000001000.00000 80 D34 0.01568 0.04393 0.000001000.00000 81 D35 -0.16583 -0.12275 0.000001000.00000 82 D36 -0.16371 -0.11950 0.000001000.00000 83 D37 -0.05486 -0.07486 0.000001000.00000 84 D38 0.01340 0.00981 0.000001000.00000 85 D39 -0.16606 -0.12417 0.000001000.00000 86 D40 -0.05285 -0.08013 0.000001000.00000 87 D41 0.01540 0.00455 0.000001000.00000 88 D42 -0.16405 -0.12943 0.000001000.00000 RFO step: Lambda0=5.987004591D-07 Lambda=-3.16499877D-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 2.61327 -0.00080 0.00000 -0.00162 -0.00162 2.61165 R2 4.01029 0.00130 0.00000 0.00674 0.00674 4.01703 R3 2.02986 -0.00005 0.00000 -0.00020 -0.00020 2.02966 R4 2.03029 0.00004 0.00000 0.00016 0.00016 2.03044 R5 2.61384 -0.00072 0.00000 -0.00242 -0.00242 2.61142 R6 2.03474 -0.00029 0.00000 -0.00010 -0.00010 2.03464 R7 4.00986 0.00096 0.00000 0.00967 0.00967 4.01953 R8 2.02994 -0.00006 0.00000 -0.00020 -0.00020 2.02975 R9 2.03045 0.00000 0.00000 0.00005 0.00005 2.03050 R10 2.61365 -0.00057 0.00000 -0.00164 -0.00164 2.61201 R11 2.03046 -0.00001 0.00000 0.00006 0.00006 2.03052 R12 2.02990 -0.00003 0.00000 -0.00008 -0.00008 2.02982 R13 2.61318 -0.00073 0.00000 -0.00129 -0.00129 2.61189 R14 2.03449 -0.00020 0.00000 0.00010 0.00010 2.03459 R15 2.03032 0.00002 0.00000 0.00014 0.00014 2.03046 R16 2.02982 -0.00003 0.00000 -0.00010 -0.00010 2.02972 A1 1.80820 0.00003 0.00000 0.00136 0.00136 1.80956 A2 2.08715 -0.00008 0.00000 -0.00058 -0.00058 2.08656 A3 2.07154 0.00005 0.00000 -0.00001 -0.00001 2.07153 A4 1.76555 0.00011 0.00000 0.00084 0.00084 1.76639 A5 1.60227 -0.00023 0.00000 -0.00206 -0.00206 1.60021 A6 1.99900 0.00007 0.00000 0.00048 0.00048 1.99948 A7 2.11877 0.00028 0.00000 -0.00081 -0.00082 2.11796 A8 2.05024 -0.00012 0.00000 0.00153 0.00153 2.05177 A9 2.05012 -0.00015 0.00000 0.00119 0.00119 2.05131 A10 1.80838 0.00007 0.00000 0.00057 0.00057 1.80895 A11 2.08616 -0.00007 0.00000 0.00009 0.00009 2.08625 A12 2.07206 0.00005 0.00000 0.00075 0.00075 2.07281 A13 1.76399 0.00014 0.00000 -0.00054 -0.00054 1.76346 A14 1.60565 -0.00034 0.00000 -0.00329 -0.00329 1.60236 A15 1.99852 0.00009 0.00000 0.00082 0.00081 1.99934 A16 1.80899 0.00001 0.00000 0.00029 0.00029 1.80928 A17 1.60556 -0.00034 0.00000 -0.00304 -0.00304 1.60252 A18 1.76394 0.00016 0.00000 0.00006 0.00006 1.76400 A19 2.07215 0.00004 0.00000 0.00292 0.00292 2.07507 A20 2.08592 -0.00004 0.00000 -0.00201 -0.00201 2.08391 A21 1.99842 0.00008 0.00000 0.00058 0.00058 1.99900 A22 2.11840 0.00031 0.00000 0.00179 0.00179 2.12019 A23 2.05020 -0.00014 0.00000 -0.00001 -0.00002 2.05018 A24 2.05071 -0.00016 0.00000 -0.00007 -0.00008 2.05063 A25 1.80910 -0.00006 0.00000 0.00055 0.00055 1.80965 A26 1.60203 -0.00022 0.00000 -0.00124 -0.00124 1.60079 A27 1.76519 0.00017 0.00000 0.00084 0.00084 1.76603 A28 2.07151 0.00006 0.00000 0.00168 0.00168 2.07320 A29 2.08708 -0.00006 0.00000 -0.00208 -0.00208 2.08499 A30 1.99891 0.00006 0.00000 0.00041 0.00041 1.99932 D1 1.12452 -0.00020 0.00000 -0.00116 -0.00116 1.12336 D2 -1.63064 -0.00019 0.00000 -0.00696 -0.00696 -1.63760 D3 3.07037 -0.00008 0.00000 0.00056 0.00056 3.07094 D4 0.31521 -0.00006 0.00000 -0.00524 -0.00524 0.30998 D5 -0.61642 0.00003 0.00000 0.00048 0.00048 -0.61594 D6 2.91160 0.00004 0.00000 -0.00532 -0.00532 2.90628 D7 0.00008 -0.00001 0.00000 0.00029 0.00030 0.00038 D8 -2.09645 0.00001 0.00000 -0.00119 -0.00119 -2.09763 D9 2.17202 -0.00002 0.00000 -0.00142 -0.00142 2.17060 D10 -2.17172 0.00002 0.00000 0.00003 0.00003 -2.17169 D11 2.01494 0.00003 0.00000 -0.00145 -0.00145 2.01348 D12 0.00022 0.00000 0.00000 -0.00169 -0.00169 -0.00147 D13 2.09655 -0.00001 0.00000 -0.00009 -0.00009 2.09647 D14 0.00002 0.00000 0.00000 -0.00157 -0.00157 -0.00155 D15 -2.01470 -0.00003 0.00000 -0.00181 -0.00181 -2.01650 D16 -1.12475 0.00019 0.00000 -0.00052 -0.00052 -1.12527 D17 -3.06831 -0.00001 0.00000 -0.00030 -0.00030 -3.06861 D18 0.62050 -0.00017 0.00000 -0.00384 -0.00384 0.61666 D19 1.63044 0.00018 0.00000 0.00535 0.00535 1.63579 D20 -0.31313 -0.00001 0.00000 0.00557 0.00558 -0.30755 D21 -2.90750 -0.00017 0.00000 0.00203 0.00203 -2.90547 D22 0.00021 0.00002 0.00000 0.00390 0.00391 0.00411 D23 2.09844 -0.00004 0.00000 0.00609 0.00609 2.10453 D24 -2.16988 -0.00002 0.00000 0.00599 0.00599 -2.16389 D25 2.17033 0.00003 0.00000 0.00401 0.00401 2.17434 D26 -2.01463 -0.00003 0.00000 0.00619 0.00619 -2.00843 D27 0.00024 0.00000 0.00000 0.00609 0.00609 0.00633 D28 -2.09785 0.00006 0.00000 0.00401 0.00401 -2.09384 D29 0.00038 0.00000 0.00000 0.00620 0.00620 0.00657 D30 2.01525 0.00003 0.00000 0.00609 0.00609 2.02134 D31 1.12358 -0.00017 0.00000 -0.00424 -0.00423 1.11935 D32 -1.63222 -0.00016 0.00000 -0.00915 -0.00914 -1.64136 D33 -0.62196 0.00021 0.00000 -0.00179 -0.00179 -0.62375 D34 2.90543 0.00023 0.00000 -0.00670 -0.00670 2.89873 D35 3.06741 0.00002 0.00000 -0.00493 -0.00493 3.06248 D36 0.31161 0.00003 0.00000 -0.00984 -0.00984 0.30177 D37 -1.12377 0.00021 0.00000 0.00202 0.00203 -1.12175 D38 0.61742 -0.00007 0.00000 0.00145 0.00145 0.61887 D39 -3.06978 0.00007 0.00000 0.00160 0.00160 -3.06818 D40 1.63192 0.00020 0.00000 0.00695 0.00695 1.63887 D41 -2.91008 -0.00008 0.00000 0.00637 0.00637 -2.90370 D42 -0.31409 0.00006 0.00000 0.00652 0.00652 -0.30757 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 -0.619868 -2.706355 -0.046082 2 6 0 -1.374407 -1.550649 -0.116880 3 6 0 -0.832279 -0.365033 -0.575218 4 6 0 0.656694 0.098226 0.871385 5 6 0 0.575028 -0.948263 1.770669 6 6 0 0.871253 -2.245604 1.397161 7 1 0 -1.050753 -3.595305 0.375449 8 1 0 -2.251305 -1.489405 0.504853 9 1 0 -0.048742 -0.810702 2.637378 10 1 0 1.658171 -2.412031 0.684730 11 1 0 0.731904 -3.043365 2.102721 12 1 0 0.122224 -2.885017 -0.802294 13 1 0 -1.424559 0.530776 -0.554854 14 1 0 -0.103413 -0.400564 -1.363905 15 1 0 1.432170 0.084391 0.127740 16 1 0 0.348962 1.081017 1.176656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382027 0.000000 3 C 2.409750 1.381905 0.000000 4 C 3.215125 2.796574 2.127042 0.000000 5 C 2.796292 2.779570 2.797116 1.382216 0.000000 6 C 2.125720 2.796117 3.213852 2.411641 1.382154 7 H 1.074050 2.127854 3.374338 4.099207 3.405383 8 H 2.108574 1.076686 2.108175 3.333373 3.143769 9 H 3.334763 3.144971 3.336663 2.107729 1.076659 10 H 2.410430 3.252858 3.461215 2.709093 2.120160 11 H 2.560902 3.404611 4.097742 3.375121 2.127045 12 H 1.074465 2.119017 2.704249 3.462166 3.252105 13 H 3.374225 2.127596 1.074096 2.559857 3.404991 14 H 2.705560 2.119715 1.074493 2.413104 3.253585 15 H 3.468334 3.257310 2.413268 1.074506 2.121388 16 H 4.096085 3.401309 2.560362 1.074136 2.126485 6 7 8 9 10 6 C 0.000000 7 H 2.561190 0.000000 8 H 3.334430 2.427527 0.000000 9 H 2.107955 3.724830 3.139997 0.000000 10 H 1.074474 2.972214 4.020895 3.048055 0.000000 11 H 1.074084 2.542828 3.723911 2.424882 1.807554 12 H 2.409875 1.807612 3.047951 4.020367 2.189541 13 H 4.097487 4.246144 2.426442 3.725960 4.438457 14 H 3.460872 3.758880 3.048159 4.022619 3.368395 15 H 2.711998 4.445946 4.023312 3.048372 2.567769 16 H 3.374584 4.946628 3.717496 2.422907 3.762633 11 12 13 14 15 11 H 0.000000 12 H 2.972524 0.000000 13 H 4.948487 3.757845 0.000000 14 H 4.438429 2.557113 1.807590 0.000000 15 H 3.764809 3.376139 2.970874 2.195041 0.000000 16 H 4.244381 4.438140 2.538950 2.975597 1.807437 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 1.065078 1.203636 -0.177290 2 6 0 1.389376 -0.002303 0.414775 3 6 0 1.061799 -1.206110 -0.179534 4 6 0 -1.065241 -1.204427 -0.177319 5 6 0 -1.390188 0.002507 0.412799 6 6 0 -1.060638 1.207209 -0.179181 7 1 0 1.274896 2.121157 0.340122 8 1 0 1.568148 -0.003814 1.476514 9 1 0 -1.571840 0.003440 1.474024 10 1 0 -1.091780 1.282878 -1.250535 11 1 0 -1.267929 2.124762 0.339262 12 1 0 1.097753 1.277542 -1.248712 13 1 0 1.267267 -2.124979 0.337327 14 1 0 1.094530 -1.279568 -1.251014 15 1 0 -1.100503 -1.284875 -1.248229 16 1 0 -1.271664 -2.119613 0.345743 --------------------------------------------------------------------- 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 229.0919251189 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.000786728 -0.000748622 -0.000635488 2 6 0.000405745 0.000186075 0.000167443 3 6 -0.001087238 0.000329780 -0.000769035 4 6 0.000622455 0.000767169 0.001121525 5 6 -0.000184605 0.000031549 -0.000596182 6 6 0.000846832 -0.000145216 0.001077486 7 1 0.000026867 -0.000040781 0.000057675 8 1 0.000316214 -0.000009903 -0.000046521 9 1 -0.000104811 -0.000117782 -0.000348750 10 1 -0.000239067 0.000061547 -0.000168123 11 1 0.000055558 -0.000097868 -0.000029079 12 1 0.000104962 0.000053304 0.000174494 13 1 -0.000015306 0.000012252 -0.000071135 14 1 0.000216816 -0.000022178 0.000317303 15 1 -0.000372538 -0.000363416 -0.000212161 16 1 0.000194843 0.000104091 -0.000039451 ------------------------------------------------------------------- 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 0.000671397 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 R5 R1 R13 1 0.58279 -0.56843 -0.18152 0.18144 0.17697 R10 D42 D20 D39 D3 1 -0.16979 -0.13172 0.12657 -0.12586 0.12576 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06450 0.18144 -0.00006 -0.21942 2 R2 -0.57926 -0.56843 0.00018 0.00501 3 R3 0.00418 -0.00180 0.00026 0.01125 4 R4 0.00347 -0.00184 -0.00007 0.01704 5 R5 -0.06440 -0.18152 0.00006 0.02186 6 R6 0.00000 0.02173 0.00033 0.03704 7 R7 0.57985 0.58279 -0.00006 0.04180 8 R8 -0.00416 -0.00335 0.00014 0.05104 9 R9 -0.00346 -0.00064 0.00004 0.05336 10 R10 -0.06455 -0.16979 0.00004 0.06063 11 R11 -0.00346 -0.00050 -0.00002 0.06262 12 R12 -0.00417 -0.00330 -0.00019 0.06555 13 R13 0.06459 0.17697 -0.00002 0.06669 14 R14 0.00000 0.01724 0.00013 0.06766 15 R15 0.00347 -0.00138 0.00034 0.07100 16 R16 0.00418 -0.00129 -0.00023 0.07789 17 A1 0.10792 0.09386 -0.00016 0.07939 18 A2 -0.04681 -0.03427 0.00013 0.08233 19 A3 -0.02143 -0.02837 0.00001 0.08291 20 A4 0.04622 0.00505 0.00005 0.08701 21 A5 0.00940 0.04306 -0.00006 0.09939 22 A6 -0.01893 -0.01249 0.00000 0.10183 23 A7 -0.00008 -0.04381 0.00008 0.14853 24 A8 -0.00973 0.02119 0.00003 0.14938 25 A9 0.00992 0.02233 0.00018 0.15387 26 A10 -0.10831 -0.08908 0.00009 0.15949 27 A11 0.04656 0.03884 -0.00001 0.19285 28 A12 0.02144 0.01882 0.00141 0.24332 29 A13 -0.04623 -0.03849 0.00000 0.36029 30 A14 -0.00894 0.00223 -0.00001 0.36030 31 A15 0.01889 0.00904 0.00001 0.36030 32 A16 -0.10847 -0.10119 0.00002 0.36052 33 A17 -0.00857 -0.00246 0.00000 0.36058 34 A18 -0.04648 -0.03763 -0.00002 0.36058 35 A19 0.02149 0.02014 0.00005 0.36064 36 A20 0.04664 0.04496 -0.00013 0.36162 37 A21 0.01890 0.01003 0.00000 0.36368 38 A22 0.00019 -0.04790 -0.00062 0.37325 39 A23 0.00969 0.01738 0.00020 0.39287 40 A24 -0.00984 0.02701 0.00039 0.39925 41 A25 0.10802 0.10340 0.00023 0.42502 42 A26 0.00919 0.03313 0.00021 0.45796 43 A27 0.04641 -0.00499 0.000001000.00000 44 A28 -0.02137 -0.03279 0.000001000.00000 45 A29 -0.04692 -0.02720 0.000001000.00000 46 A30 -0.01892 -0.01046 0.000001000.00000 47 D1 0.05512 0.06985 0.000001000.00000 48 D2 0.05274 0.06532 0.000001000.00000 49 D3 0.16625 0.12576 0.000001000.00000 50 D4 0.16386 0.12123 0.000001000.00000 51 D5 -0.01315 -0.02772 0.000001000.00000 52 D6 -0.01553 -0.03226 0.000001000.00000 53 D7 0.00021 -0.00150 0.000001000.00000 54 D8 0.00071 0.00459 0.000001000.00000 55 D9 0.01210 0.00823 0.000001000.00000 56 D10 -0.01185 -0.00397 0.000001000.00000 57 D11 -0.01135 0.00211 0.000001000.00000 58 D12 0.00003 0.00576 0.000001000.00000 59 D13 -0.00046 -0.00183 0.000001000.00000 60 D14 0.00004 0.00425 0.000001000.00000 61 D15 0.01142 0.00790 0.000001000.00000 62 D16 0.05435 0.03039 0.000001000.00000 63 D17 0.16568 0.12227 0.000001000.00000 64 D18 -0.01386 -0.01389 0.000001000.00000 65 D19 0.05264 0.03469 0.000001000.00000 66 D20 0.16397 0.12657 0.000001000.00000 67 D21 -0.01557 -0.00959 0.000001000.00000 68 D22 -0.00004 -0.00779 0.000001000.00000 69 D23 0.00041 -0.00562 0.000001000.00000 70 D24 0.01188 -0.00072 0.000001000.00000 71 D25 -0.01191 -0.01715 0.000001000.00000 72 D26 -0.01146 -0.01498 0.000001000.00000 73 D27 0.00001 -0.01008 0.000001000.00000 74 D28 -0.00049 -0.01227 0.000001000.00000 75 D29 -0.00004 -0.01010 0.000001000.00000 76 D30 0.01143 -0.00520 0.000001000.00000 77 D31 -0.05420 -0.02316 0.000001000.00000 78 D32 -0.05226 -0.01932 0.000001000.00000 79 D33 0.01401 0.03384 0.000001000.00000 80 D34 0.01595 0.03768 0.000001000.00000 81 D35 -0.16551 -0.11919 0.000001000.00000 82 D36 -0.16358 -0.11535 0.000001000.00000 83 D37 -0.05509 -0.07254 0.000001000.00000 84 D38 0.01328 0.01768 0.000001000.00000 85 D39 -0.16617 -0.12586 0.000001000.00000 86 D40 -0.05296 -0.07839 0.000001000.00000 87 D41 0.01542 0.01183 0.000001000.00000 88 D42 -0.16403 -0.13172 0.000001000.00000 RFO step: Lambda0=1.469778675D-08 Lambda=-3.05790744D-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 2.61165 0.00036 0.00000 0.00124 0.00124 2.61290 R2 4.01703 0.00057 0.00000 0.00750 0.00750 4.02453 R3 2.02966 0.00005 0.00000 0.00009 0.00009 2.02975 R4 2.03044 -0.00006 0.00000 -0.00022 -0.00022 2.03023 R5 2.61142 0.00021 0.00000 0.00010 0.00010 2.61152 R6 2.03464 -0.00028 0.00000 -0.00069 -0.00069 2.03395 R7 4.01953 0.00061 0.00000 0.01084 0.01084 4.03037 R8 2.02975 0.00002 0.00000 -0.00003 -0.00003 2.02971 R9 2.03050 -0.00009 0.00000 -0.00036 -0.00036 2.03013 R10 2.61201 0.00002 0.00000 -0.00030 -0.00030 2.61171 R11 2.03052 -0.00012 0.00000 -0.00051 -0.00051 2.03001 R12 2.02982 0.00003 0.00000 0.00006 0.00006 2.02988 R13 2.61189 0.00022 0.00000 0.00057 0.00058 2.61247 R14 2.03459 -0.00024 0.00000 -0.00052 -0.00052 2.03408 R15 2.03046 -0.00007 0.00000 -0.00028 -0.00028 2.03018 R16 2.02972 0.00005 0.00000 0.00013 0.00013 2.02986 A1 1.80956 -0.00019 0.00000 -0.00159 -0.00159 1.80797 A2 2.08656 0.00008 0.00000 0.00208 0.00207 2.08863 A3 2.07153 0.00004 0.00000 0.00031 0.00030 2.07183 A4 1.76639 0.00006 0.00000 -0.00129 -0.00129 1.76510 A5 1.60021 -0.00008 0.00000 -0.00339 -0.00339 1.59682 A6 1.99948 -0.00001 0.00000 0.00080 0.00080 2.00028 A7 2.11796 0.00064 0.00000 0.00264 0.00262 2.12058 A8 2.05177 -0.00031 0.00000 -0.00011 -0.00011 2.05166 A9 2.05131 -0.00030 0.00000 -0.00010 -0.00010 2.05120 A10 1.80895 -0.00020 0.00000 -0.00284 -0.00285 1.80610 A11 2.08625 0.00011 0.00000 0.00365 0.00364 2.08990 A12 2.07281 -0.00001 0.00000 -0.00051 -0.00053 2.07228 A13 1.76346 0.00012 0.00000 -0.00113 -0.00112 1.76233 A14 1.60236 -0.00016 0.00000 -0.00458 -0.00458 1.59778 A15 1.99934 0.00002 0.00000 0.00118 0.00117 2.00050 A16 1.80928 -0.00014 0.00000 -0.00221 -0.00221 1.80707 A17 1.60252 -0.00022 0.00000 -0.00536 -0.00535 1.59717 A18 1.76400 0.00011 0.00000 0.00012 0.00012 1.76413 A19 2.07507 -0.00004 0.00000 0.00241 0.00240 2.07746 A20 2.08391 0.00012 0.00000 0.00044 0.00044 2.08435 A21 1.99900 0.00004 0.00000 0.00103 0.00102 2.00002 A22 2.12019 0.00067 0.00000 0.00609 0.00609 2.12628 A23 2.05018 -0.00031 0.00000 -0.00170 -0.00172 2.04847 A24 2.05063 -0.00032 0.00000 -0.00206 -0.00207 2.04857 A25 1.80965 -0.00016 0.00000 -0.00231 -0.00231 1.80734 A26 1.60079 -0.00010 0.00000 -0.00212 -0.00212 1.59867 A27 1.76603 0.00005 0.00000 -0.00172 -0.00172 1.76431 A28 2.07320 0.00000 0.00000 0.00190 0.00190 2.07509 A29 2.08499 0.00010 0.00000 0.00051 0.00050 2.08550 A30 1.99932 0.00000 0.00000 0.00086 0.00085 2.00017 D1 1.12336 -0.00003 0.00000 0.00164 0.00164 1.12500 D2 -1.63760 -0.00006 0.00000 -0.00546 -0.00546 -1.64306 D3 3.07094 -0.00005 0.00000 -0.00008 -0.00008 3.07085 D4 0.30998 -0.00009 0.00000 -0.00719 -0.00719 0.30279 D5 -0.61594 0.00016 0.00000 0.00651 0.00652 -0.60943 D6 2.90628 0.00013 0.00000 -0.00059 -0.00059 2.90569 D7 0.00038 -0.00001 0.00000 0.00318 0.00318 0.00356 D8 -2.09763 0.00005 0.00000 0.00224 0.00224 -2.09540 D9 2.17060 0.00006 0.00000 0.00207 0.00207 2.17267 D10 -2.17169 -0.00004 0.00000 0.00209 0.00209 -2.16960 D11 2.01348 0.00001 0.00000 0.00114 0.00114 2.01463 D12 -0.00147 0.00003 0.00000 0.00098 0.00098 -0.00049 D13 2.09647 -0.00003 0.00000 0.00222 0.00222 2.09868 D14 -0.00155 0.00003 0.00000 0.00127 0.00127 -0.00027 D15 -2.01650 0.00005 0.00000 0.00110 0.00111 -2.01540 D16 -1.12527 0.00003 0.00000 -0.00664 -0.00664 -1.13191 D17 -3.06861 -0.00003 0.00000 -0.00499 -0.00498 -3.07360 D18 0.61666 -0.00028 0.00000 -0.01397 -0.01397 0.60269 D19 1.63579 0.00006 0.00000 0.00046 0.00046 1.63625 D20 -0.30755 0.00000 0.00000 0.00211 0.00212 -0.30544 D21 -2.90547 -0.00025 0.00000 -0.00687 -0.00687 -2.91234 D22 0.00411 0.00000 0.00000 0.00801 0.00801 0.01212 D23 2.10453 -0.00014 0.00000 0.00852 0.00853 2.11306 D24 -2.16389 -0.00013 0.00000 0.00836 0.00836 -2.15553 D25 2.17434 0.00009 0.00000 0.01042 0.01041 2.18475 D26 -2.00843 -0.00005 0.00000 0.01093 0.01093 -1.99750 D27 0.00633 -0.00004 0.00000 0.01076 0.01076 0.01710 D28 -2.09384 0.00009 0.00000 0.01042 0.01042 -2.08343 D29 0.00657 -0.00004 0.00000 0.01094 0.01094 0.01751 D30 2.02134 -0.00004 0.00000 0.01077 0.01077 2.03211 D31 1.11935 0.00002 0.00000 -0.00250 -0.00250 1.11685 D32 -1.64136 -0.00003 0.00000 -0.00882 -0.00883 -1.65019 D33 -0.62375 0.00037 0.00000 0.00439 0.00440 -0.61935 D34 2.89873 0.00032 0.00000 -0.00193 -0.00193 2.89680 D35 3.06248 0.00012 0.00000 -0.00368 -0.00368 3.05880 D36 0.30177 0.00007 0.00000 -0.01000 -0.01001 0.29176 D37 -1.12175 0.00000 0.00000 -0.00306 -0.00306 -1.12481 D38 0.61887 -0.00022 0.00000 -0.00633 -0.00633 0.61254 D39 -3.06818 -0.00001 0.00000 0.00046 0.00047 -3.06772 D40 1.63887 0.00005 0.00000 0.00334 0.00334 1.64221 D41 -2.90370 -0.00018 0.00000 0.00007 0.00007 -2.90363 D42 -0.30757 0.00004 0.00000 0.00686 0.00687 -0.30070 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=-1.531561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623195 -2.708362 -0.045673 2 6 0 -1.374224 -1.549582 -0.116383 3 6 0 -0.832715 -0.365238 -0.578887 4 6 0 0.656271 0.101890 0.874887 5 6 0 0.576640 -0.949153 1.768780 6 6 0 0.874285 -2.246876 1.396604 7 1 0 -1.053792 -3.595931 0.379170 8 1 0 -2.252029 -1.486653 0.503268 9 1 0 -0.043299 -0.813441 2.638185 10 1 0 1.657822 -2.414956 0.681069 11 1 0 0.734358 -3.044627 2.102167 12 1 0 0.119677 -2.888717 -0.800551 13 1 0 -1.422480 0.532301 -0.563204 14 1 0 -0.097836 -0.404267 -1.361543 15 1 0 1.428475 0.093759 0.128149 16 1 0 0.343124 1.081967 1.183472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382685 0.000000 3 C 2.412145 1.381959 0.000000 4 C 3.222108 2.798729 2.132779 0.000000 5 C 2.797617 2.778530 2.799782 1.382056 0.000000 6 C 2.129690 2.798418 3.218225 2.415868 1.382459 7 H 1.074097 2.129740 3.376999 4.104135 3.405107 8 H 2.108794 1.076322 2.107862 3.334632 3.145122 9 H 3.336181 3.146572 3.342697 2.106289 1.076386 10 H 2.411903 3.252400 3.462890 2.715729 2.121473 11 H 2.563053 3.406353 4.101572 3.378296 2.127683 12 H 1.074350 2.119696 2.706313 3.469691 3.251491 13 H 3.377660 2.129838 1.074078 2.564091 3.410181 14 H 2.704879 2.119278 1.074301 2.413813 3.248191 15 H 3.477275 3.258142 2.413205 1.074236 2.122489 16 H 4.100142 3.400582 2.565719 1.074168 2.126632 6 7 8 9 10 6 C 0.000000 7 H 2.563708 0.000000 8 H 3.339135 2.429038 0.000000 9 H 2.106709 3.723774 3.144769 0.000000 10 H 1.074324 2.972994 4.022473 3.047781 0.000000 11 H 1.074154 2.543646 3.728574 2.422862 1.807980 12 H 2.410163 1.808017 3.048068 4.019732 2.187587 13 H 4.103632 4.250446 2.429339 3.736583 4.441035 14 H 3.456530 3.759076 3.047889 4.020974 3.361170 15 H 2.719315 4.454040 4.022999 3.047854 2.579141 16 H 3.377685 4.947828 3.714203 2.420348 3.769524 11 12 13 14 15 11 H 0.000000 12 H 2.971181 0.000000 13 H 4.954852 3.760046 0.000000 14 H 4.434110 2.556269 1.808090 0.000000 15 H 3.772004 3.386827 2.966181 2.190169 0.000000 16 H 4.245685 4.444391 2.543692 2.980007 1.807830 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 1.070325 1.202953 -0.174589 2 6 0 1.388663 -0.006512 0.415049 3 6 0 1.061684 -1.209166 -0.182045 4 6 0 -1.071075 -1.204615 -0.174121 5 6 0 -1.389833 0.006383 0.410648 6 6 0 -1.059338 1.211214 -0.181253 7 1 0 1.279643 2.119289 0.345216 8 1 0 1.569273 -0.010838 1.476100 9 1 0 -1.575421 0.010279 1.470908 10 1 0 -1.085630 1.287778 -1.252523 11 1 0 -1.263973 2.129091 0.337817 12 1 0 1.101929 1.279003 -1.245778 13 1 0 1.266088 -2.131107 0.329704 14 1 0 1.086539 -1.277207 -1.253901 15 1 0 -1.103564 -1.291288 -1.244362 16 1 0 -1.277439 -2.116540 0.354693 --------------------------------------------------------------------- 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 228.9491313854 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.000213945 0.000284990 -0.000164683 2 6 0.000217447 0.000147137 -0.000578356 3 6 -0.000782352 -0.000656466 -0.000316173 4 6 0.000526829 -0.000081189 0.001025410 5 6 0.000298114 0.000292406 -0.000033093 6 6 0.000210392 0.000312717 0.000315531 7 1 -0.000142749 0.000134642 -0.000078481 8 1 0.000148858 0.000023736 0.000177024 9 1 -0.000430376 -0.000120867 -0.000248073 10 1 -0.000062180 0.000132483 -0.000089288 11 1 0.000187403 0.000084722 0.000009654 12 1 -0.000039001 -0.000034900 0.000009787 13 1 -0.000116569 -0.000190907 0.000067854 14 1 0.000059129 0.000031783 0.000042677 15 1 -0.000165449 -0.000368043 -0.000170404 16 1 0.000304448 0.000007758 0.000030614 ------------------------------------------------------------------- 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 0.000180881 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 R5 R1 R13 1 0.59203 -0.56267 -0.18250 0.18148 0.17677 R10 D20 D36 D3 D39 1 -0.17075 0.13111 -0.12807 0.12483 -0.12450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.18148 0.00040 -0.21950 2 R2 -0.57921 -0.56267 0.00003 0.00303 3 R3 0.00418 -0.00174 -0.00003 0.01307 4 R4 0.00347 -0.00192 -0.00027 0.01816 5 R5 -0.06428 -0.18250 0.00001 0.02179 6 R6 0.00000 0.02107 -0.00037 0.03001 7 R7 0.58003 0.59203 -0.00004 0.04148 8 R8 -0.00416 -0.00337 0.00011 0.05017 9 R9 -0.00346 -0.00073 0.00005 0.05322 10 R10 -0.06465 -0.17075 -0.00007 0.06014 11 R11 -0.00346 -0.00069 -0.00003 0.06277 12 R12 -0.00417 -0.00315 0.00002 0.06473 13 R13 0.06465 0.17677 -0.00003 0.06640 14 R14 0.00000 0.01694 0.00008 0.06680 15 R15 0.00347 -0.00144 0.00010 0.07076 16 R16 0.00418 -0.00116 -0.00007 0.07710 17 A1 0.10773 0.09536 -0.00007 0.07914 18 A2 -0.04631 -0.03357 0.00007 0.08242 19 A3 -0.02111 -0.02860 0.00002 0.08293 20 A4 0.04611 0.00669 0.00003 0.08709 21 A5 0.00947 0.04132 0.00001 0.09918 22 A6 -0.01860 -0.01290 0.00017 0.10230 23 A7 -0.00040 -0.04187 0.00051 0.14859 24 A8 -0.00963 0.02175 0.00005 0.14981 25 A9 0.01016 0.02275 0.00072 0.15238 26 A10 -0.10832 -0.08898 -0.00006 0.15913 27 A11 0.04618 0.03993 0.00001 0.19290 28 A12 0.02070 0.01681 0.00010 0.23651 29 A13 -0.04602 -0.03615 0.00000 0.36028 30 A14 -0.00884 0.00100 0.00000 0.36030 31 A15 0.01846 0.00814 0.00001 0.36030 32 A16 -0.10862 -0.10071 -0.00004 0.36053 33 A17 -0.00816 -0.00370 0.00001 0.36058 34 A18 -0.04652 -0.03345 -0.00001 0.36058 35 A19 0.02088 0.02127 -0.00014 0.36071 36 A20 0.04629 0.04233 -0.00004 0.36157 37 A21 0.01848 0.00869 0.00004 0.36368 38 A22 0.00052 -0.04125 0.00002 0.37233 39 A23 0.00954 0.01552 -0.00030 0.39306 40 A24 -0.00999 0.02514 0.00007 0.39918 41 A25 0.10801 0.10404 0.00011 0.42510 42 A26 0.00887 0.03310 -0.00122 0.45896 43 A27 0.04658 -0.00314 0.000001000.00000 44 A28 -0.02082 -0.03111 0.000001000.00000 45 A29 -0.04664 -0.02868 0.000001000.00000 46 A30 -0.01859 -0.01102 0.000001000.00000 47 D1 0.05520 0.06527 0.000001000.00000 48 D2 0.05273 0.05198 0.000001000.00000 49 D3 0.16657 0.12483 0.000001000.00000 50 D4 0.16409 0.11154 0.000001000.00000 51 D5 -0.01307 -0.03099 0.000001000.00000 52 D6 -0.01554 -0.04428 0.000001000.00000 53 D7 0.00055 0.00233 0.000001000.00000 54 D8 0.00097 0.00701 0.000001000.00000 55 D9 0.01223 0.01109 0.000001000.00000 56 D10 -0.01165 -0.00204 0.000001000.00000 57 D11 -0.01123 0.00264 0.000001000.00000 58 D12 0.00003 0.00672 0.000001000.00000 59 D13 -0.00038 0.00087 0.000001000.00000 60 D14 0.00004 0.00555 0.000001000.00000 61 D15 0.01130 0.00963 0.000001000.00000 62 D16 0.05395 0.02923 0.000001000.00000 63 D17 0.16572 0.11803 0.000001000.00000 64 D18 -0.01413 -0.01695 0.000001000.00000 65 D19 0.05238 0.04231 0.000001000.00000 66 D20 0.16415 0.13111 0.000001000.00000 67 D21 -0.01570 -0.00386 0.000001000.00000 68 D22 -0.00018 0.00132 0.000001000.00000 69 D23 0.00054 0.00512 0.000001000.00000 70 D24 0.01194 0.00910 0.000001000.00000 71 D25 -0.01206 -0.00554 0.000001000.00000 72 D26 -0.01134 -0.00173 0.000001000.00000 73 D27 0.00006 0.00225 0.000001000.00000 74 D28 -0.00076 -0.00138 0.000001000.00000 75 D29 -0.00004 0.00243 0.000001000.00000 76 D30 0.01136 0.00640 0.000001000.00000 77 D31 -0.05379 -0.03220 0.000001000.00000 78 D32 -0.05195 -0.03631 0.000001000.00000 79 D33 0.01439 0.02575 0.000001000.00000 80 D34 0.01623 0.02165 0.000001000.00000 81 D35 -0.16544 -0.12396 0.000001000.00000 82 D36 -0.16360 -0.12807 0.000001000.00000 83 D37 -0.05492 -0.06921 0.000001000.00000 84 D38 0.01345 0.02216 0.000001000.00000 85 D39 -0.16629 -0.12450 0.000001000.00000 86 D40 -0.05278 -0.06706 0.000001000.00000 87 D41 0.01559 0.02431 0.000001000.00000 88 D42 -0.16415 -0.12235 0.000001000.00000 RFO step: Lambda0=7.289562232D-07 Lambda=-1.88708277D-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 2.61290 -0.00046 0.00000 -0.00148 -0.00148 2.61141 R2 4.02453 0.00042 0.00000 0.00882 0.00882 4.03335 R3 2.02975 -0.00009 0.00000 -0.00030 -0.00030 2.02945 R4 2.03023 -0.00003 0.00000 -0.00012 -0.00012 2.03010 R5 2.61152 -0.00078 0.00000 -0.00108 -0.00108 2.61044 R6 2.03395 -0.00002 0.00000 0.00028 0.00028 2.03424 R7 4.03037 0.00082 0.00000 0.00600 0.00600 4.03637 R8 2.02971 -0.00009 0.00000 -0.00033 -0.00033 2.02938 R9 2.03013 0.00001 0.00000 -0.00005 -0.00005 2.03008 R10 2.61171 -0.00067 0.00000 -0.00080 -0.00080 2.61091 R11 2.03001 0.00000 0.00000 -0.00009 -0.00009 2.02993 R12 2.02988 -0.00007 0.00000 -0.00029 -0.00029 2.02959 R13 2.61247 -0.00038 0.00000 -0.00138 -0.00138 2.61109 R14 2.03408 0.00003 0.00000 0.00033 0.00033 2.03440 R15 2.03018 -0.00001 0.00000 -0.00008 -0.00008 2.03010 R16 2.02986 -0.00008 0.00000 -0.00030 -0.00030 2.02956 A1 1.80797 0.00009 0.00000 -0.00107 -0.00108 1.80689 A2 2.08863 -0.00010 0.00000 -0.00012 -0.00013 2.08851 A3 2.07183 -0.00001 0.00000 0.00054 0.00054 2.07237 A4 1.76510 0.00004 0.00000 -0.00117 -0.00117 1.76393 A5 1.59682 0.00001 0.00000 -0.00008 -0.00008 1.59675 A6 2.00028 0.00004 0.00000 0.00085 0.00085 2.00113 A7 2.12058 -0.00016 0.00000 -0.00151 -0.00151 2.11907 A8 2.05166 0.00004 0.00000 0.00029 0.00029 2.05195 A9 2.05120 0.00010 0.00000 0.00079 0.00079 2.05199 A10 1.80610 0.00004 0.00000 -0.00084 -0.00084 1.80526 A11 2.08990 -0.00005 0.00000 0.00041 0.00041 2.09031 A12 2.07228 -0.00003 0.00000 0.00001 0.00001 2.07228 A13 1.76233 0.00005 0.00000 -0.00123 -0.00123 1.76111 A14 1.59778 -0.00006 0.00000 -0.00062 -0.00062 1.59715 A15 2.00050 0.00006 0.00000 0.00099 0.00099 2.00149 A16 1.80707 0.00000 0.00000 -0.00073 -0.00073 1.80634 A17 1.59717 -0.00013 0.00000 -0.00179 -0.00179 1.59538 A18 1.76413 0.00011 0.00000 -0.00038 -0.00038 1.76375 A19 2.07746 -0.00004 0.00000 0.00051 0.00051 2.07797 A20 2.08435 -0.00002 0.00000 0.00003 0.00003 2.08437 A21 2.00002 0.00007 0.00000 0.00097 0.00097 2.00099 A22 2.12628 -0.00022 0.00000 -0.00171 -0.00171 2.12457 A23 2.04847 0.00010 0.00000 0.00089 0.00089 2.04936 A24 2.04857 0.00009 0.00000 0.00056 0.00056 2.04913 A25 1.80734 0.00006 0.00000 -0.00151 -0.00151 1.80582 A26 1.59867 -0.00002 0.00000 -0.00004 -0.00004 1.59863 A27 1.76431 0.00005 0.00000 -0.00157 -0.00156 1.76275 A28 2.07509 -0.00004 0.00000 0.00028 0.00028 2.07537 A29 2.08550 -0.00004 0.00000 0.00044 0.00044 2.08594 A30 2.00017 0.00004 0.00000 0.00094 0.00094 2.00111 D1 1.12500 0.00001 0.00000 0.00189 0.00189 1.12689 D2 -1.64306 0.00008 0.00000 0.00298 0.00298 -1.64008 D3 3.07085 0.00007 0.00000 -0.00039 -0.00039 3.07046 D4 0.30279 0.00014 0.00000 0.00071 0.00071 0.30350 D5 -0.60943 -0.00006 0.00000 0.00244 0.00244 -0.60699 D6 2.90569 0.00001 0.00000 0.00353 0.00353 2.90923 D7 0.00356 0.00001 0.00000 0.00200 0.00200 0.00556 D8 -2.09540 0.00004 0.00000 0.00198 0.00198 -2.09341 D9 2.17267 0.00001 0.00000 0.00122 0.00122 2.17389 D10 -2.16960 0.00006 0.00000 0.00307 0.00307 -2.16653 D11 2.01463 0.00010 0.00000 0.00305 0.00305 2.01768 D12 -0.00049 0.00006 0.00000 0.00229 0.00229 0.00180 D13 2.09868 0.00002 0.00000 0.00236 0.00236 2.10104 D14 -0.00027 0.00006 0.00000 0.00234 0.00234 0.00207 D15 -2.01540 0.00002 0.00000 0.00158 0.00158 -2.01382 D16 -1.13191 0.00005 0.00000 -0.00381 -0.00381 -1.13572 D17 -3.07360 -0.00002 0.00000 -0.00188 -0.00188 -3.07548 D18 0.60269 0.00000 0.00000 -0.00505 -0.00505 0.59764 D19 1.63625 -0.00003 0.00000 -0.00501 -0.00501 1.63124 D20 -0.30544 -0.00010 0.00000 -0.00308 -0.00308 -0.30852 D21 -2.91234 -0.00008 0.00000 -0.00625 -0.00625 -2.91858 D22 0.01212 -0.00006 0.00000 0.00161 0.00161 0.01373 D23 2.11306 -0.00013 0.00000 0.00150 0.00150 2.11455 D24 -2.15553 -0.00008 0.00000 0.00203 0.00203 -2.15349 D25 2.18475 -0.00008 0.00000 0.00121 0.00121 2.18595 D26 -1.99750 -0.00015 0.00000 0.00109 0.00109 -1.99641 D27 0.01710 -0.00010 0.00000 0.00163 0.00163 0.01873 D28 -2.08343 -0.00002 0.00000 0.00193 0.00193 -2.08150 D29 0.01751 -0.00009 0.00000 0.00181 0.00181 0.01932 D30 2.03211 -0.00004 0.00000 0.00235 0.00235 2.03446 D31 1.11685 0.00002 0.00000 0.00259 0.00259 1.11943 D32 -1.65019 0.00010 0.00000 0.00320 0.00320 -1.64699 D33 -0.61935 0.00019 0.00000 0.00499 0.00499 -0.61436 D34 2.89680 0.00026 0.00000 0.00561 0.00561 2.90241 D35 3.05880 0.00015 0.00000 0.00162 0.00162 3.06042 D36 0.29176 0.00023 0.00000 0.00224 0.00224 0.29400 D37 -1.12481 -0.00002 0.00000 -0.00400 -0.00400 -1.12880 D38 0.61254 -0.00002 0.00000 -0.00485 -0.00485 0.60768 D39 -3.06772 -0.00010 0.00000 -0.00120 -0.00120 -3.06892 D40 1.64221 -0.00010 0.00000 -0.00455 -0.00454 1.63766 D41 -2.90363 -0.00010 0.00000 -0.00540 -0.00540 -2.90903 D42 -0.30070 -0.00018 0.00000 -0.00175 -0.00175 -0.30245 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=-9.076830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625191 -2.707877 -0.047165 2 6 0 -1.375325 -1.549339 -0.116000 3 6 0 -0.832832 -0.366860 -0.580408 4 6 0 0.657080 0.101552 0.876665 5 6 0 0.575882 -0.949177 1.770133 6 6 0 0.876660 -2.245146 1.397064 7 1 0 -1.055036 -3.594806 0.379374 8 1 0 -2.250959 -1.485050 0.506836 9 1 0 -0.047371 -0.815228 2.637655 10 1 0 1.659496 -2.410829 0.680267 11 1 0 0.737194 -3.044265 2.100927 12 1 0 0.117120 -2.888231 -0.802502 13 1 0 -1.420941 0.531569 -0.565655 14 1 0 -0.096511 -0.408147 -1.361555 15 1 0 1.428635 0.092505 0.129332 16 1 0 0.343182 1.081443 1.184543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381901 0.000000 3 C 2.409943 1.381387 0.000000 4 C 3.223441 2.800267 2.135956 0.000000 5 C 2.799673 2.779370 2.801537 1.381633 0.000000 6 C 2.134355 2.800883 3.218806 2.413715 1.381731 7 H 1.073939 2.128830 3.374936 4.103864 3.404916 8 H 2.108399 1.076472 2.107969 3.333282 3.142309 9 H 3.335304 3.144041 3.342739 2.106614 1.076560 10 H 2.416027 3.253667 3.461042 2.712097 2.120956 11 H 2.565843 3.407683 4.101589 3.376596 2.127166 12 H 1.074284 2.119271 2.703525 3.471305 3.254050 13 H 3.375805 2.129425 1.073902 2.565809 3.411132 14 H 2.701088 2.118747 1.074273 2.416055 3.248429 15 H 3.477282 3.258532 2.414328 1.074190 2.122384 16 H 4.100463 3.400837 2.568198 1.074015 2.126143 6 7 8 9 10 6 C 0.000000 7 H 2.566850 0.000000 8 H 3.339499 2.428487 0.000000 9 H 2.106553 3.720386 3.137650 0.000000 10 H 1.074282 2.976746 4.022289 3.048066 0.000000 11 H 1.073995 2.545373 3.728450 2.423268 1.808357 12 H 2.414239 1.808322 3.048128 4.019836 2.192131 13 H 4.103825 4.248993 2.430210 3.736543 4.438370 14 H 3.454215 3.755582 3.048319 4.020175 3.356089 15 H 2.715958 4.452797 4.021269 3.048648 2.573618 16 H 3.375790 4.946778 3.711569 2.421038 3.766025 11 12 13 14 15 11 H 0.000000 12 H 2.973002 0.000000 13 H 4.955280 3.757228 0.000000 14 H 4.430910 2.551273 1.808491 0.000000 15 H 3.768899 3.387207 2.965783 2.190769 0.000000 16 H 4.244581 4.444970 2.545130 2.982419 1.808225 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 1.073340 1.201406 -0.174194 2 6 0 1.389097 -0.007510 0.416119 3 6 0 1.062521 -1.208496 -0.183225 4 6 0 -1.073407 -1.203183 -0.173740 5 6 0 -1.390229 0.007443 0.411852 6 6 0 -1.060979 1.210484 -0.182681 7 1 0 1.281298 2.117444 0.346357 8 1 0 1.565617 -0.012363 1.478009 9 1 0 -1.571932 0.012419 1.472956 10 1 0 -1.086304 1.284404 -1.254118 11 1 0 -1.264020 2.129462 0.334734 12 1 0 1.105798 1.277296 -1.245303 13 1 0 1.265634 -2.131475 0.326794 14 1 0 1.085911 -1.273879 -1.255251 15 1 0 -1.104776 -1.289128 -1.244027 16 1 0 -1.279286 -2.115044 0.355063 --------------------------------------------------------------------- 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 228.9336172830 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.000077511 -0.000246283 0.000087610 2 6 0.000264594 0.000160204 -0.000221530 3 6 -0.000550272 0.000010490 -0.000153919 4 6 0.000110849 0.000304179 0.000655534 5 6 0.000084392 0.000193705 -0.000153332 6 6 0.000048016 -0.000193981 0.000325765 7 1 -0.000091068 -0.000016183 -0.000058335 8 1 0.000135117 0.000016725 -0.000072492 9 1 -0.000164301 -0.000061779 -0.000270175 10 1 -0.000071866 0.000082479 -0.000102338 11 1 0.000192703 -0.000046700 0.000016436 12 1 0.000034286 -0.000054163 0.000045620 13 1 -0.000121978 -0.000054256 0.000026608 14 1 -0.000026388 0.000071122 -0.000036964 15 1 -0.000055946 -0.000304962 -0.000047154 16 1 0.000289373 0.000139404 -0.000041334 ------------------------------------------------------------------- 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 0.000472087 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 R5 R1 R13 1 0.60305 -0.54844 -0.18358 0.17995 0.17517 R10 D39 D20 D36 D3 1 -0.17166 -0.12778 0.12663 -0.12653 0.12523 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06449 0.17995 0.00027 -0.21850 2 R2 -0.57927 -0.54844 0.00011 0.00359 3 R3 0.00418 -0.00213 0.00018 0.01473 4 R4 0.00347 -0.00217 0.00018 0.01617 5 R5 -0.06432 -0.18358 0.00001 0.02179 6 R6 0.00000 0.02147 0.00020 0.02602 7 R7 0.57971 0.60305 0.00000 0.04149 8 R8 -0.00417 -0.00388 0.00004 0.04993 9 R9 -0.00346 -0.00109 0.00002 0.05316 10 R10 -0.06471 -0.17166 0.00007 0.06119 11 R11 -0.00346 -0.00115 -0.00002 0.06280 12 R12 -0.00417 -0.00365 -0.00005 0.06480 13 R13 0.06465 0.17517 0.00005 0.06657 14 R14 0.00000 0.01732 0.00006 0.06694 15 R15 0.00347 -0.00171 -0.00008 0.07095 16 R16 0.00417 -0.00156 -0.00004 0.07697 17 A1 0.10789 0.09217 -0.00002 0.07912 18 A2 -0.04606 -0.03249 -0.00008 0.08285 19 A3 -0.02101 -0.02792 0.00002 0.08290 20 A4 0.04600 0.00357 0.00003 0.08705 21 A5 0.00941 0.04241 0.00000 0.09909 22 A6 -0.01851 -0.01148 -0.00006 0.10283 23 A7 -0.00052 -0.04443 0.00015 0.14859 24 A8 -0.00963 0.02267 0.00005 0.14974 25 A9 0.01024 0.02461 0.00024 0.15266 26 A10 -0.10821 -0.09245 0.00002 0.15897 27 A11 0.04599 0.04242 -0.00002 0.19271 28 A12 0.02052 0.01599 0.00072 0.23955 29 A13 -0.04592 -0.03893 -0.00001 0.36028 30 A14 -0.00905 -0.00053 0.00000 0.36030 31 A15 0.01833 0.01008 0.00001 0.36030 32 A16 -0.10849 -0.10353 0.00001 0.36054 33 A17 -0.00838 -0.00771 0.00000 0.36058 34 A18 -0.04640 -0.03526 -0.00001 0.36058 35 A19 0.02068 0.02176 0.00004 0.36078 36 A20 0.04609 0.04382 0.00000 0.36165 37 A21 0.01833 0.01070 0.00000 0.36368 38 A22 0.00058 -0.04361 -0.00028 0.37272 39 A23 0.00953 0.01732 0.00000 0.39345 40 A24 -0.01009 0.02597 0.00029 0.39961 41 A25 0.10817 0.10017 0.00016 0.42510 42 A26 0.00881 0.03401 0.00003 0.46214 43 A27 0.04645 -0.00722 0.000001000.00000 44 A28 -0.02062 -0.03040 0.000001000.00000 45 A29 -0.04637 -0.02691 0.000001000.00000 46 A30 -0.01847 -0.00931 0.000001000.00000 47 D1 0.05514 0.07137 0.000001000.00000 48 D2 0.05278 0.05704 0.000001000.00000 49 D3 0.16648 0.12523 0.000001000.00000 50 D4 0.16412 0.11089 0.000001000.00000 51 D5 -0.01325 -0.02457 0.000001000.00000 52 D6 -0.01561 -0.03891 0.000001000.00000 53 D7 0.00061 0.00677 0.000001000.00000 54 D8 0.00093 0.01126 0.000001000.00000 55 D9 0.01213 0.01392 0.000001000.00000 56 D10 -0.01151 0.00406 0.000001000.00000 57 D11 -0.01119 0.00855 0.000001000.00000 58 D12 0.00001 0.01122 0.000001000.00000 59 D13 -0.00028 0.00569 0.000001000.00000 60 D14 0.00004 0.01018 0.000001000.00000 61 D15 0.01124 0.01284 0.000001000.00000 62 D16 0.05438 0.01917 0.000001000.00000 63 D17 0.16604 0.11269 0.000001000.00000 64 D18 -0.01391 -0.03114 0.000001000.00000 65 D19 0.05267 0.03311 0.000001000.00000 66 D20 0.16432 0.12663 0.000001000.00000 67 D21 -0.01562 -0.01720 0.000001000.00000 68 D22 -0.00028 0.00555 0.000001000.00000 69 D23 0.00048 0.00846 0.000001000.00000 70 D24 0.01179 0.01344 0.000001000.00000 71 D25 -0.01198 -0.00086 0.000001000.00000 72 D26 -0.01122 0.00205 0.000001000.00000 73 D27 0.00009 0.00702 0.000001000.00000 74 D28 -0.00078 0.00464 0.000001000.00000 75 D29 -0.00002 0.00755 0.000001000.00000 76 D30 0.01129 0.01253 0.000001000.00000 77 D31 -0.05429 -0.02612 0.000001000.00000 78 D32 -0.05229 -0.03129 0.000001000.00000 79 D33 0.01415 0.03818 0.000001000.00000 80 D34 0.01615 0.03301 0.000001000.00000 81 D35 -0.16576 -0.12136 0.000001000.00000 82 D36 -0.16376 -0.12653 0.000001000.00000 83 D37 -0.05481 -0.07947 0.000001000.00000 84 D38 0.01366 0.01093 0.000001000.00000 85 D39 -0.16621 -0.12778 0.000001000.00000 86 D40 -0.05281 -0.07607 0.000001000.00000 87 D41 0.01566 0.01432 0.000001000.00000 88 D42 -0.16420 -0.12438 0.000001000.00000 RFO step: Lambda0=3.419854653D-07 Lambda=-1.29048541D-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 2.61141 0.00021 0.00000 0.00024 0.00024 2.61166 R2 4.03335 0.00012 0.00000 0.00895 0.00895 4.04230 R3 2.02945 0.00003 0.00000 0.00005 0.00005 2.02950 R4 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R5 2.61044 -0.00011 0.00000 0.00013 0.00013 2.61058 R6 2.03424 -0.00015 0.00000 -0.00044 -0.00044 2.03380 R7 4.03637 0.00047 0.00000 0.00640 0.00640 4.04277 R8 2.02938 0.00002 0.00000 0.00003 0.00003 2.02941 R9 2.03008 0.00001 0.00000 0.00004 0.00004 2.03013 R10 2.61091 -0.00011 0.00000 0.00021 0.00021 2.61112 R11 2.02993 0.00000 0.00000 -0.00003 -0.00003 2.02989 R12 2.02959 0.00003 0.00000 0.00009 0.00009 2.02968 R13 2.61109 0.00016 0.00000 -0.00024 -0.00024 2.61085 R14 2.03440 -0.00013 0.00000 -0.00041 -0.00041 2.03400 R15 2.03010 0.00000 0.00000 0.00002 0.00002 2.03012 R16 2.02956 0.00002 0.00000 0.00001 0.00001 2.02956 A1 1.80689 -0.00006 0.00000 -0.00232 -0.00232 1.80457 A2 2.08851 -0.00001 0.00000 0.00023 0.00022 2.08873 A3 2.07237 0.00002 0.00000 0.00184 0.00183 2.07420 A4 1.76393 0.00010 0.00000 -0.00065 -0.00064 1.76329 A5 1.59675 -0.00002 0.00000 -0.00279 -0.00278 1.59396 A6 2.00113 -0.00002 0.00000 0.00094 0.00093 2.00206 A7 2.11907 0.00034 0.00000 0.00306 0.00306 2.12213 A8 2.05195 -0.00016 0.00000 -0.00128 -0.00128 2.05067 A9 2.05199 -0.00017 0.00000 -0.00161 -0.00161 2.05039 A10 1.80526 -0.00009 0.00000 -0.00234 -0.00234 1.80292 A11 2.09031 0.00002 0.00000 0.00101 0.00101 2.09131 A12 2.07228 -0.00004 0.00000 -0.00016 -0.00016 2.07212 A13 1.76111 0.00012 0.00000 -0.00041 -0.00041 1.76069 A14 1.59715 0.00001 0.00000 -0.00041 -0.00041 1.59675 A15 2.00149 0.00000 0.00000 0.00079 0.00079 2.00228 A16 1.80634 -0.00010 0.00000 -0.00202 -0.00202 1.80431 A17 1.59538 -0.00002 0.00000 -0.00213 -0.00213 1.59325 A18 1.76375 0.00014 0.00000 0.00134 0.00135 1.76510 A19 2.07797 -0.00008 0.00000 -0.00073 -0.00074 2.07723 A20 2.08437 0.00006 0.00000 0.00145 0.00145 2.08582 A21 2.00099 0.00001 0.00000 0.00068 0.00068 2.00167 A22 2.12457 0.00032 0.00000 0.00175 0.00174 2.12631 A23 2.04936 -0.00017 0.00000 -0.00083 -0.00083 2.04854 A24 2.04913 -0.00013 0.00000 -0.00055 -0.00055 2.04858 A25 1.80582 -0.00005 0.00000 -0.00301 -0.00302 1.80281 A26 1.59863 -0.00003 0.00000 -0.00193 -0.00193 1.59670 A27 1.76275 0.00008 0.00000 -0.00143 -0.00143 1.76132 A28 2.07537 -0.00003 0.00000 -0.00029 -0.00030 2.07507 A29 2.08594 0.00004 0.00000 0.00242 0.00242 2.08836 A30 2.00111 -0.00001 0.00000 0.00111 0.00110 2.00222 D1 1.12689 -0.00003 0.00000 0.00035 0.00035 1.12724 D2 -1.64008 -0.00002 0.00000 0.00021 0.00021 -1.63987 D3 3.07046 0.00005 0.00000 -0.00197 -0.00198 3.06849 D4 0.30350 0.00005 0.00000 -0.00212 -0.00212 0.30137 D5 -0.60699 0.00003 0.00000 0.00443 0.00443 -0.60256 D6 2.90923 0.00003 0.00000 0.00428 0.00429 2.91351 D7 0.00556 0.00000 0.00000 0.00551 0.00551 0.01107 D8 -2.09341 0.00005 0.00000 0.00689 0.00689 -2.08653 D9 2.17389 0.00005 0.00000 0.00637 0.00637 2.18026 D10 -2.16653 -0.00001 0.00000 0.00646 0.00646 -2.16007 D11 2.01768 0.00004 0.00000 0.00785 0.00784 2.02553 D12 0.00180 0.00005 0.00000 0.00733 0.00733 0.00912 D13 2.10104 0.00000 0.00000 0.00621 0.00622 2.10726 D14 0.00207 0.00005 0.00000 0.00760 0.00760 0.00966 D15 -2.01382 0.00006 0.00000 0.00708 0.00708 -2.00674 D16 -1.13572 0.00007 0.00000 -0.00471 -0.00471 -1.14043 D17 -3.07548 -0.00002 0.00000 -0.00303 -0.00303 -3.07850 D18 0.59764 0.00002 0.00000 -0.00664 -0.00664 0.59100 D19 1.63124 0.00007 0.00000 -0.00450 -0.00450 1.62674 D20 -0.30852 -0.00002 0.00000 -0.00281 -0.00281 -0.31133 D21 -2.91858 0.00002 0.00000 -0.00643 -0.00643 -2.92501 D22 0.01373 -0.00005 0.00000 0.00325 0.00325 0.01698 D23 2.11455 -0.00016 0.00000 0.00152 0.00152 2.11608 D24 -2.15349 -0.00014 0.00000 0.00189 0.00189 -2.15160 D25 2.18595 -0.00002 0.00000 0.00326 0.00326 2.18921 D26 -1.99641 -0.00013 0.00000 0.00153 0.00153 -1.99488 D27 0.01873 -0.00011 0.00000 0.00190 0.00190 0.02063 D28 -2.08150 0.00000 0.00000 0.00393 0.00393 -2.07757 D29 0.01932 -0.00011 0.00000 0.00220 0.00220 0.02153 D30 2.03446 -0.00009 0.00000 0.00257 0.00257 2.03703 D31 1.11943 0.00000 0.00000 0.00294 0.00293 1.12237 D32 -1.64699 0.00001 0.00000 0.00197 0.00196 -1.64502 D33 -0.61436 0.00012 0.00000 0.00694 0.00694 -0.60742 D34 2.90241 0.00013 0.00000 0.00597 0.00597 2.90838 D35 3.06042 0.00014 0.00000 0.00388 0.00388 3.06430 D36 0.29400 0.00014 0.00000 0.00291 0.00291 0.29691 D37 -1.12880 0.00000 0.00000 -0.00680 -0.00680 -1.13561 D38 0.60768 -0.00008 0.00000 -0.01101 -0.01101 0.59668 D39 -3.06892 -0.00009 0.00000 -0.00406 -0.00406 -3.07298 D40 1.63766 -0.00001 0.00000 -0.00589 -0.00589 1.63177 D41 -2.90903 -0.00009 0.00000 -0.01009 -0.01009 -2.91913 D42 -0.30245 -0.00010 0.00000 -0.00315 -0.00314 -0.30560 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=-6.291209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628003 -2.709743 -0.047198 2 6 0 -1.374326 -1.548589 -0.115977 3 6 0 -0.832498 -0.366688 -0.582836 4 6 0 0.656800 0.103351 0.879301 5 6 0 0.574329 -0.949987 1.769750 6 6 0 0.879894 -2.244800 1.397028 7 1 0 -1.059094 -3.594172 0.383319 8 1 0 -2.247872 -1.481649 0.509109 9 1 0 -0.052695 -0.818858 2.634714 10 1 0 1.659773 -2.407133 0.676238 11 1 0 0.743198 -3.046104 2.098952 12 1 0 0.115186 -2.893535 -0.800841 13 1 0 -1.420119 0.532104 -0.569833 14 1 0 -0.094102 -0.409492 -1.361973 15 1 0 1.428132 0.094514 0.131761 16 1 0 0.342478 1.082899 1.187999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382030 0.000000 3 C 2.412184 1.381458 0.000000 4 C 3.228407 2.800884 2.139343 0.000000 5 C 2.800650 2.776966 2.802509 1.381746 0.000000 6 C 2.139092 2.802748 3.221715 2.414875 1.381604 7 H 1.073965 2.129103 3.376604 4.106332 3.403230 8 H 2.107527 1.076242 2.106838 3.329623 3.136351 9 H 3.331528 3.137756 3.341433 2.106021 1.076344 10 H 2.418440 3.251224 3.458337 2.711036 2.120667 11 H 2.568909 3.410625 4.105372 3.378473 2.128520 12 H 1.074284 2.120510 2.707506 3.478153 3.255170 13 H 3.377894 2.130109 1.073916 2.568543 3.412926 14 H 2.702746 2.118731 1.074297 2.418713 3.247557 15 H 3.481892 3.258057 2.415327 1.074173 2.122021 16 H 4.105080 3.401838 2.572495 1.074062 2.127162 6 7 8 9 10 6 C 0.000000 7 H 2.570620 0.000000 8 H 3.339718 2.427297 0.000000 9 H 2.105920 3.712679 3.126706 0.000000 10 H 1.074291 2.981125 4.019222 3.048080 0.000000 11 H 1.073998 2.547946 3.731169 2.425101 1.809008 12 H 2.415836 1.808884 3.048514 4.016903 2.191826 13 H 4.107285 4.250293 2.429916 3.736853 4.435938 14 H 3.453854 3.757585 3.047818 4.017811 3.349769 15 H 2.715484 4.456005 4.017424 3.048257 2.570671 16 H 3.377290 4.948425 3.707791 2.421947 3.765301 11 12 13 14 15 11 H 0.000000 12 H 2.970939 0.000000 13 H 4.960436 3.761054 0.000000 14 H 4.430666 2.555218 1.808980 0.000000 15 H 3.768615 3.394409 2.965848 2.191452 0.000000 16 H 4.247244 4.451874 2.549529 2.986669 1.808643 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 1.078123 1.200895 -0.172130 2 6 0 1.388154 -0.010905 0.415602 3 6 0 1.061503 -1.211197 -0.185251 4 6 0 -1.077779 -1.202166 -0.171786 5 6 0 -1.388726 0.010733 0.412517 6 6 0 -1.060899 1.212615 -0.184844 7 1 0 1.285473 2.114783 0.352479 8 1 0 1.561009 -0.018149 1.477848 9 1 0 -1.565490 0.017718 1.474224 10 1 0 -1.081971 1.282334 -1.256663 11 1 0 -1.262295 2.133860 0.329179 12 1 0 1.109812 1.280683 -1.242978 13 1 0 1.263516 -2.135352 0.323101 14 1 0 1.082363 -1.274346 -1.257488 15 1 0 -1.108991 -1.288154 -1.242057 16 1 0 -1.285682 -2.113224 0.357703 --------------------------------------------------------------------- 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 228.8536730360 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.000028760 0.000433470 0.000143885 2 6 0.000241319 -0.000192284 -0.000327586 3 6 -0.000030161 -0.000277058 0.000128914 4 6 -0.000052171 -0.000232376 0.000156015 5 6 0.000298535 0.000036224 0.000060128 6 6 -0.000188618 0.000315338 -0.000040726 7 1 -0.000090989 0.000043604 -0.000125746 8 1 -0.000141237 -0.000049234 -0.000083170 9 1 -0.000047462 -0.000017032 0.000036090 10 1 0.000050633 0.000035058 0.000088214 11 1 0.000103264 0.000097891 0.000016188 12 1 -0.000119777 -0.000037738 -0.000028128 13 1 -0.000109649 -0.000135205 0.000087789 14 1 -0.000126670 0.000135147 -0.000119672 15 1 0.000064501 -0.000147091 0.000057708 16 1 0.000177242 -0.000008715 -0.000049902 ------------------------------------------------------------------- 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 0.000452459 RMS 0.000113550 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 R5 R1 R13 1 0.60197 -0.54888 -0.18306 0.17951 0.17464 R10 D39 D42 D36 D20 1 -0.17120 -0.13073 -0.12631 -0.12586 0.12500 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06454 0.17951 0.00004 -0.21633 2 R2 -0.57949 -0.54888 -0.00002 0.00451 3 R3 0.00417 -0.00219 -0.00005 0.01479 4 R4 0.00346 -0.00223 -0.00012 0.01742 5 R5 -0.06438 -0.18306 0.00001 0.02176 6 R6 0.00000 0.02202 0.00014 0.02639 7 R7 0.57947 0.60197 -0.00001 0.04135 8 R8 -0.00417 -0.00395 -0.00006 0.04989 9 R9 -0.00347 -0.00122 0.00001 0.05309 10 R10 -0.06474 -0.17120 0.00003 0.06097 11 R11 -0.00346 -0.00125 0.00000 0.06290 12 R12 -0.00418 -0.00378 0.00002 0.06484 13 R13 0.06458 0.17464 -0.00002 0.06618 14 R14 0.00000 0.01779 0.00003 0.06656 15 R15 0.00346 -0.00178 0.00008 0.07173 16 R16 0.00417 -0.00162 -0.00008 0.07689 17 A1 0.10807 0.09260 0.00002 0.07912 18 A2 -0.04567 -0.03271 0.00001 0.08283 19 A3 -0.02061 -0.02795 0.00006 0.08294 20 A4 0.04597 0.00373 -0.00004 0.08706 21 A5 0.00909 0.04531 0.00005 0.09895 22 A6 -0.01822 -0.01213 0.00009 0.10313 23 A7 -0.00080 -0.04613 0.00049 0.14724 24 A8 -0.00952 0.02352 0.00000 0.14979 25 A9 0.01034 0.02560 0.00033 0.15111 26 A10 -0.10809 -0.09274 -0.00007 0.15864 27 A11 0.04584 0.04234 0.00001 0.19266 28 A12 0.02021 0.01440 -0.00010 0.23833 29 A13 -0.04595 -0.03810 -0.00003 0.36028 30 A14 -0.00911 0.00322 0.00000 0.36030 31 A15 0.01820 0.00915 0.00001 0.36030 32 A16 -0.10825 -0.10324 -0.00002 0.36054 33 A17 -0.00866 -0.00500 0.00002 0.36058 34 A18 -0.04629 -0.03368 0.00000 0.36058 35 A19 0.02047 0.02011 -0.00011 0.36085 36 A20 0.04592 0.04375 -0.00007 0.36175 37 A21 0.01821 0.00966 0.00000 0.36368 38 A22 0.00079 -0.04572 0.00005 0.37264 39 A23 0.00943 0.01872 -0.00012 0.39352 40 A24 -0.01025 0.02691 -0.00017 0.39971 41 A25 0.10830 0.10007 -0.00004 0.42509 42 A26 0.00864 0.03749 -0.00079 0.46342 43 A27 0.04629 -0.00738 0.000001000.00000 44 A28 -0.02011 -0.03119 0.000001000.00000 45 A29 -0.04600 -0.02624 0.000001000.00000 46 A30 -0.01818 -0.00993 0.000001000.00000 47 D1 0.05478 0.06988 0.000001000.00000 48 D2 0.05257 0.05484 0.000001000.00000 49 D3 0.16633 0.12410 0.000001000.00000 50 D4 0.16413 0.10905 0.000001000.00000 51 D5 -0.01363 -0.02993 0.000001000.00000 52 D6 -0.01584 -0.04497 0.000001000.00000 53 D7 0.00074 0.01074 0.000001000.00000 54 D8 0.00105 0.01565 0.000001000.00000 55 D9 0.01215 0.01825 0.000001000.00000 56 D10 -0.01144 0.00828 0.000001000.00000 57 D11 -0.01113 0.01319 0.000001000.00000 58 D12 -0.00003 0.01578 0.000001000.00000 59 D13 -0.00028 0.00999 0.000001000.00000 60 D14 0.00004 0.01490 0.000001000.00000 61 D15 0.01114 0.01750 0.000001000.00000 62 D16 0.05457 0.01757 0.000001000.00000 63 D17 0.16634 0.11039 0.000001000.00000 64 D18 -0.01375 -0.02892 0.000001000.00000 65 D19 0.05272 0.03218 0.000001000.00000 66 D20 0.16448 0.12500 0.000001000.00000 67 D21 -0.01560 -0.01430 0.000001000.00000 68 D22 -0.00054 0.00785 0.000001000.00000 69 D23 0.00043 0.01032 0.000001000.00000 70 D24 0.01164 0.01510 0.000001000.00000 71 D25 -0.01203 0.00185 0.000001000.00000 72 D26 -0.01106 0.00432 0.000001000.00000 73 D27 0.00014 0.00910 0.000001000.00000 74 D28 -0.00096 0.00737 0.000001000.00000 75 D29 0.00001 0.00984 0.000001000.00000 76 D30 0.01122 0.01462 0.000001000.00000 77 D31 -0.05465 -0.02644 0.000001000.00000 78 D32 -0.05246 -0.03252 0.000001000.00000 79 D33 0.01385 0.03482 0.000001000.00000 80 D34 0.01604 0.02873 0.000001000.00000 81 D35 -0.16614 -0.11977 0.000001000.00000 82 D36 -0.16395 -0.12586 0.000001000.00000 83 D37 -0.05438 -0.08219 0.000001000.00000 84 D38 0.01400 0.01191 0.000001000.00000 85 D39 -0.16612 -0.13073 0.000001000.00000 86 D40 -0.05257 -0.07777 0.000001000.00000 87 D41 0.01581 0.01633 0.000001000.00000 88 D42 -0.16431 -0.12631 0.000001000.00000 RFO step: Lambda0=7.876567246D-09 Lambda=-6.19244400D-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 2.61166 -0.00045 0.00000 -0.00070 -0.00070 2.61095 R2 4.04230 0.00023 0.00000 -0.00070 -0.00070 4.04160 R3 2.02950 -0.00005 0.00000 -0.00008 -0.00008 2.02942 R4 2.03010 -0.00006 0.00000 -0.00008 -0.00008 2.03002 R5 2.61058 -0.00033 0.00000 -0.00023 -0.00023 2.61035 R6 2.03380 0.00006 0.00000 0.00033 0.00033 2.03413 R7 4.04277 0.00029 0.00000 -0.00105 -0.00106 4.04172 R8 2.02941 -0.00005 0.00000 -0.00007 -0.00007 2.02934 R9 2.03013 -0.00001 0.00000 0.00003 0.00003 2.03015 R10 2.61112 -0.00031 0.00000 -0.00021 -0.00021 2.61091 R11 2.02989 0.00001 0.00000 0.00007 0.00007 2.02997 R12 2.02968 -0.00007 0.00000 -0.00013 -0.00013 2.02955 R13 2.61085 -0.00038 0.00000 -0.00046 -0.00046 2.61039 R14 2.03400 0.00005 0.00000 0.00027 0.00027 2.03426 R15 2.03012 -0.00003 0.00000 -0.00003 -0.00003 2.03009 R16 2.02956 -0.00008 0.00000 -0.00013 -0.00013 2.02943 A1 1.80457 0.00009 0.00000 0.00071 0.00071 1.80528 A2 2.08873 -0.00008 0.00000 -0.00070 -0.00070 2.08803 A3 2.07420 -0.00001 0.00000 -0.00009 -0.00009 2.07412 A4 1.76329 0.00010 0.00000 0.00087 0.00087 1.76416 A5 1.59396 -0.00001 0.00000 0.00055 0.00055 1.59451 A6 2.00206 0.00000 0.00000 -0.00029 -0.00029 2.00177 A7 2.12213 -0.00017 0.00000 -0.00084 -0.00084 2.12129 A8 2.05067 0.00005 0.00000 0.00027 0.00027 2.05094 A9 2.05039 0.00011 0.00000 0.00057 0.00057 2.05096 A10 1.80292 0.00008 0.00000 0.00091 0.00091 1.80383 A11 2.09131 -0.00007 0.00000 -0.00101 -0.00101 2.09030 A12 2.07212 0.00000 0.00000 0.00048 0.00048 2.07260 A13 1.76069 0.00007 0.00000 0.00034 0.00034 1.76103 A14 1.59675 -0.00001 0.00000 0.00048 0.00048 1.59722 A15 2.00228 0.00000 0.00000 -0.00032 -0.00032 2.00196 A16 1.80431 0.00007 0.00000 0.00080 0.00080 1.80512 A17 1.59325 0.00000 0.00000 0.00086 0.00086 1.59410 A18 1.76510 0.00005 0.00000 -0.00012 -0.00012 1.76498 A19 2.07723 -0.00003 0.00000 -0.00033 -0.00033 2.07691 A20 2.08582 -0.00004 0.00000 -0.00026 -0.00026 2.08556 A21 2.00167 0.00001 0.00000 -0.00020 -0.00020 2.00147 A22 2.12631 -0.00023 0.00000 -0.00183 -0.00183 2.12448 A23 2.04854 0.00011 0.00000 0.00089 0.00089 2.04942 A24 2.04858 0.00009 0.00000 0.00082 0.00082 2.04940 A25 1.80281 0.00010 0.00000 0.00092 0.00092 1.80373 A26 1.59670 0.00000 0.00000 0.00041 0.00041 1.59711 A27 1.76132 0.00006 0.00000 0.00072 0.00072 1.76204 A28 2.07507 -0.00003 0.00000 -0.00049 -0.00049 2.07458 A29 2.08836 -0.00006 0.00000 -0.00031 -0.00031 2.08805 A30 2.00222 0.00001 0.00000 -0.00026 -0.00026 2.00195 D1 1.12724 -0.00007 0.00000 -0.00093 -0.00093 1.12631 D2 -1.63987 -0.00006 0.00000 -0.00105 -0.00105 -1.64092 D3 3.06849 0.00008 0.00000 0.00032 0.00032 3.06881 D4 0.30137 0.00009 0.00000 0.00020 0.00020 0.30158 D5 -0.60256 -0.00011 0.00000 -0.00198 -0.00198 -0.60453 D6 2.91351 -0.00010 0.00000 -0.00209 -0.00209 2.91142 D7 0.01107 -0.00001 0.00000 -0.00058 -0.00058 0.01049 D8 -2.08653 0.00001 0.00000 -0.00034 -0.00034 -2.08687 D9 2.18026 0.00000 0.00000 -0.00025 -0.00025 2.18000 D10 -2.16007 0.00001 0.00000 -0.00046 -0.00046 -2.16053 D11 2.02553 0.00002 0.00000 -0.00022 -0.00022 2.02530 D12 0.00912 0.00001 0.00000 -0.00013 -0.00013 0.00899 D13 2.10726 -0.00001 0.00000 -0.00039 -0.00039 2.10686 D14 0.00966 0.00001 0.00000 -0.00016 -0.00016 0.00951 D15 -2.00674 0.00000 0.00000 -0.00007 -0.00007 -2.00680 D16 -1.14043 0.00011 0.00000 0.00208 0.00208 -1.13835 D17 -3.07850 0.00000 0.00000 0.00149 0.00149 -3.07701 D18 0.59100 0.00015 0.00000 0.00334 0.00334 0.59434 D19 1.62674 0.00009 0.00000 0.00213 0.00213 1.62887 D20 -0.31133 -0.00002 0.00000 0.00154 0.00154 -0.30979 D21 -2.92501 0.00012 0.00000 0.00340 0.00340 -2.92161 D22 0.01698 -0.00008 0.00000 -0.00191 -0.00191 0.01507 D23 2.11608 -0.00010 0.00000 -0.00187 -0.00187 2.11420 D24 -2.15160 -0.00008 0.00000 -0.00189 -0.00189 -2.15350 D25 2.18921 -0.00009 0.00000 -0.00252 -0.00252 2.18669 D26 -1.99488 -0.00011 0.00000 -0.00248 -0.00248 -1.99736 D27 0.02063 -0.00009 0.00000 -0.00250 -0.00250 0.01813 D28 -2.07757 -0.00008 0.00000 -0.00270 -0.00270 -2.08027 D29 0.02153 -0.00010 0.00000 -0.00266 -0.00266 0.01886 D30 2.03703 -0.00008 0.00000 -0.00268 -0.00268 2.03435 D31 1.12237 -0.00004 0.00000 0.00011 0.00011 1.12248 D32 -1.64502 0.00000 0.00000 0.00029 0.00029 -1.64473 D33 -0.60742 -0.00007 0.00000 -0.00128 -0.00128 -0.60870 D34 2.90838 -0.00002 0.00000 -0.00110 -0.00110 2.90728 D35 3.06430 0.00005 0.00000 0.00040 0.00040 3.06470 D36 0.29691 0.00009 0.00000 0.00059 0.00058 0.29750 D37 -1.13561 0.00007 0.00000 0.00107 0.00107 -1.13453 D38 0.59668 0.00011 0.00000 0.00195 0.00195 0.59863 D39 -3.07298 -0.00006 0.00000 -0.00033 -0.00033 -3.07330 D40 1.63177 0.00003 0.00000 0.00090 0.00090 1.63268 D41 -2.91913 0.00007 0.00000 0.00178 0.00178 -2.91735 D42 -0.30560 -0.00010 0.00000 -0.00050 -0.00050 -0.30610 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=-3.092355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627577 -2.709118 -0.047374 2 6 0 -1.374832 -1.549030 -0.116537 3 6 0 -0.832643 -0.366947 -0.582158 4 6 0 0.657240 0.102325 0.878812 5 6 0 0.574496 -0.949624 1.770706 6 6 0 0.879329 -2.244161 1.397333 7 1 0 -1.059044 -3.593906 0.381926 8 1 0 -2.249562 -1.483117 0.507306 9 1 0 -0.051919 -0.817738 2.636172 10 1 0 1.659848 -2.406036 0.677153 11 1 0 0.743197 -3.045366 2.099375 12 1 0 0.115514 -2.892513 -0.801147 13 1 0 -1.420873 0.531388 -0.568107 14 1 0 -0.095246 -0.408621 -1.362319 15 1 0 1.429011 0.092132 0.131687 16 1 0 0.344143 1.082449 1.186682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381658 0.000000 3 C 2.411185 1.381337 0.000000 4 C 3.226885 2.801252 2.138785 0.000000 5 C 2.801110 2.778643 2.802770 1.381636 0.000000 6 C 2.138721 2.802900 3.220739 2.413334 1.381361 7 H 1.073923 2.128310 3.375497 4.105442 3.404320 8 H 2.107506 1.076418 2.107231 3.331837 3.139442 9 H 3.333184 3.140429 3.342213 2.106593 1.076485 10 H 2.418494 3.251721 3.457783 2.708831 2.120138 11 H 2.569166 3.411060 4.104609 3.377147 2.128056 12 H 1.074240 2.120087 2.706556 3.476318 3.255751 13 H 3.376591 2.129361 1.073880 2.568312 3.412469 14 H 2.702730 2.118927 1.074311 2.418671 3.249167 15 H 3.479744 3.258307 2.415658 1.074212 2.121753 16 H 4.104037 3.402637 2.571842 1.073991 2.126844 6 7 8 9 10 6 C 0.000000 7 H 2.571022 0.000000 8 H 3.340852 2.426619 0.000000 9 H 2.106330 3.715243 3.131203 0.000000 10 H 1.074278 2.981706 4.020462 3.048048 0.000000 11 H 1.073930 2.549235 3.732547 2.425425 1.808786 12 H 2.416007 1.808646 3.048283 4.018443 2.192487 13 H 4.105795 4.248710 2.429294 3.736520 4.435085 14 H 3.454661 3.757305 3.048133 4.019600 3.351040 15 H 2.713351 4.454202 4.019253 3.048518 2.567424 16 H 3.375964 4.948218 3.710928 2.422519 3.763008 11 12 13 14 15 11 H 0.000000 12 H 2.971595 0.000000 13 H 4.959015 3.760039 0.000000 14 H 4.431562 2.555202 1.808778 0.000000 15 H 3.766435 3.391690 2.967237 2.192297 0.000000 16 H 4.246306 4.450176 2.549164 2.985592 1.808503 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 1.077331 1.200698 -0.172720 2 6 0 1.389034 -0.010040 0.415440 3 6 0 1.061747 -1.210406 -0.184641 4 6 0 -1.076985 -1.201740 -0.172446 5 6 0 -1.389535 0.010044 0.413055 6 6 0 -1.061331 1.211514 -0.184363 7 1 0 1.285472 2.114777 0.351160 8 1 0 1.563808 -0.016478 1.477554 9 1 0 -1.567220 0.016512 1.474755 10 1 0 -1.083413 1.280851 -1.256174 11 1 0 -1.263605 2.132717 0.329248 12 1 0 1.109037 1.279953 -1.243563 13 1 0 1.263977 -2.133798 0.324938 14 1 0 1.083759 -1.275090 -1.256776 15 1 0 -1.108464 -1.286415 -1.242852 16 1 0 -1.284920 -2.113453 0.355758 --------------------------------------------------------------------- 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 228.8730800381 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.000074633 -0.000030379 0.000091778 2 6 0.000182201 -0.000054198 -0.000125868 3 6 -0.000129454 0.000075359 0.000050138 4 6 -0.000082566 0.000103083 0.000160195 5 6 0.000101500 0.000041611 -0.000040534 6 6 -0.000030618 -0.000008474 0.000145815 7 1 -0.000032132 -0.000034530 -0.000066647 8 1 0.000017693 -0.000006947 -0.000108350 9 1 -0.000000455 -0.000025693 -0.000093654 10 1 0.000001309 0.000003546 0.000013570 11 1 0.000065291 -0.000003328 0.000015585 12 1 -0.000016271 -0.000014837 0.000003893 13 1 -0.000095180 -0.000048726 0.000038004 14 1 -0.000070443 0.000094408 -0.000045401 15 1 0.000004887 -0.000168291 0.000030446 16 1 0.000158870 0.000077395 -0.000068969 ------------------------------------------------------------------- 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 R5 R1 R13 1 0.59517 -0.55502 -0.18172 0.18062 0.17549 R10 D39 D42 D3 D36 1 -0.17014 -0.13200 -0.12860 0.12314 -0.12288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 0.18062 -0.00002 -0.21492 2 R2 -0.57944 -0.55502 -0.00017 0.00270 3 R3 0.00418 -0.00211 0.00015 0.00917 4 R4 0.00346 -0.00198 0.00000 0.01564 5 R5 -0.06440 -0.18172 -0.00001 0.02187 6 R6 0.00000 0.02235 0.00005 0.02297 7 R7 0.57947 0.59517 -0.00001 0.04140 8 R8 -0.00417 -0.00390 0.00000 0.04992 9 R9 -0.00346 -0.00121 0.00001 0.05309 10 R10 -0.06471 -0.17014 0.00005 0.06037 11 R11 -0.00346 -0.00131 0.00000 0.06287 12 R12 -0.00417 -0.00368 -0.00002 0.06496 13 R13 0.06457 0.17549 0.00001 0.06607 14 R14 0.00000 0.01808 0.00001 0.06657 15 R15 0.00347 -0.00169 -0.00001 0.07266 16 R16 0.00417 -0.00142 -0.00005 0.07630 17 A1 0.10809 0.09196 0.00001 0.07907 18 A2 -0.04587 -0.03217 0.00001 0.08283 19 A3 -0.02070 -0.02878 -0.00002 0.08349 20 A4 0.04601 0.00172 -0.00002 0.08693 21 A5 0.00911 0.04946 0.00003 0.09882 22 A6 -0.01832 -0.01287 0.00000 0.10364 23 A7 -0.00072 -0.04800 0.00023 0.13712 24 A8 -0.00955 0.02421 0.00002 0.14976 25 A9 0.01030 0.02618 0.00004 0.15010 26 A10 -0.10814 -0.09355 0.00000 0.15876 27 A11 0.04595 0.04346 0.00000 0.19264 28 A12 0.02035 0.01263 0.00030 0.23823 29 A13 -0.04599 -0.03867 0.00000 0.36028 30 A14 -0.00907 0.00709 0.00000 0.36030 31 A15 0.01827 0.00878 0.00000 0.36030 32 A16 -0.10826 -0.10364 0.00000 0.36054 33 A17 -0.00871 -0.00234 -0.00001 0.36058 34 A18 -0.04627 -0.03381 0.00000 0.36058 35 A19 0.02060 0.01872 0.00000 0.36092 36 A20 0.04600 0.04474 -0.00003 0.36171 37 A21 0.01829 0.00919 -0.00001 0.36368 38 A22 0.00072 -0.04775 -0.00015 0.37214 39 A23 0.00948 0.01970 0.00001 0.39383 40 A24 -0.01023 0.02755 0.00008 0.39991 41 A25 0.10828 0.09917 0.00003 0.42501 42 A26 0.00877 0.04117 -0.00001 0.46719 43 A27 0.04625 -0.00884 0.000001000.00000 44 A28 -0.02027 -0.03213 0.000001000.00000 45 A29 -0.04613 -0.02548 0.000001000.00000 46 A30 -0.01828 -0.01068 0.000001000.00000 47 D1 0.05484 0.07166 0.000001000.00000 48 D2 0.05262 0.05827 0.000001000.00000 49 D3 0.16629 0.12314 0.000001000.00000 50 D4 0.16407 0.10975 0.000001000.00000 51 D5 -0.01359 -0.03243 0.000001000.00000 52 D6 -0.01581 -0.04582 0.000001000.00000 53 D7 0.00067 0.01220 0.000001000.00000 54 D8 0.00101 0.01704 0.000001000.00000 55 D9 0.01215 0.01972 0.000001000.00000 56 D10 -0.01152 0.01012 0.000001000.00000 57 D11 -0.01118 0.01496 0.000001000.00000 58 D12 -0.00004 0.01764 0.000001000.00000 59 D13 -0.00031 0.01183 0.000001000.00000 60 D14 0.00003 0.01667 0.000001000.00000 61 D15 0.01117 0.01935 0.000001000.00000 62 D16 0.05461 0.01434 0.000001000.00000 63 D17 0.16626 0.10778 0.000001000.00000 64 D18 -0.01376 -0.02871 0.000001000.00000 65 D19 0.05276 0.02733 0.000001000.00000 66 D20 0.16442 0.12077 0.000001000.00000 67 D21 -0.01560 -0.01572 0.000001000.00000 68 D22 -0.00051 0.00934 0.000001000.00000 69 D23 0.00041 0.01091 0.000001000.00000 70 D24 0.01165 0.01576 0.000001000.00000 71 D25 -0.01203 0.00392 0.000001000.00000 72 D26 -0.01111 0.00549 0.000001000.00000 73 D27 0.00012 0.01034 0.000001000.00000 74 D28 -0.00092 0.00984 0.000001000.00000 75 D29 0.00000 0.01141 0.000001000.00000 76 D30 0.01124 0.01627 0.000001000.00000 77 D31 -0.05469 -0.02461 0.000001000.00000 78 D32 -0.05251 -0.02960 0.000001000.00000 79 D33 0.01382 0.03417 0.000001000.00000 80 D34 0.01600 0.02918 0.000001000.00000 81 D35 -0.16610 -0.11788 0.000001000.00000 82 D36 -0.16392 -0.12288 0.000001000.00000 83 D37 -0.05451 -0.08553 0.000001000.00000 84 D38 0.01390 0.01204 0.000001000.00000 85 D39 -0.16613 -0.13200 0.000001000.00000 86 D40 -0.05267 -0.08214 0.000001000.00000 87 D41 0.01574 0.01543 0.000001000.00000 88 D42 -0.16429 -0.12860 0.000001000.00000 RFO step: Lambda0=1.374191594D-09 Lambda=-1.38048369D-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 2.61095 0.00002 0.00000 0.00180 0.00180 2.61275 R2 4.04160 0.00012 0.00000 -0.01111 -0.01111 4.03049 R3 2.02942 0.00001 0.00000 0.00038 0.00038 2.02980 R4 2.03002 -0.00001 0.00000 0.00018 0.00018 2.03020 R5 2.61035 -0.00001 0.00000 0.00135 0.00135 2.61170 R6 2.03413 -0.00008 0.00000 -0.00023 -0.00023 2.03391 R7 4.04172 0.00015 0.00000 -0.00776 -0.00776 4.03396 R8 2.02934 0.00001 0.00000 0.00043 0.00043 2.02977 R9 2.03015 -0.00002 0.00000 -0.00012 -0.00012 2.03004 R10 2.61091 -0.00001 0.00000 0.00103 0.00103 2.61195 R11 2.02997 -0.00002 0.00000 0.00003 0.00003 2.02999 R12 2.02955 0.00000 0.00000 0.00028 0.00028 2.02983 R13 2.61039 0.00000 0.00000 0.00189 0.00190 2.61229 R14 2.03426 -0.00008 0.00000 -0.00043 -0.00043 2.03383 R15 2.03009 -0.00001 0.00000 0.00011 0.00011 2.03020 R16 2.02943 0.00000 0.00000 0.00034 0.00034 2.02978 A1 1.80528 -0.00002 0.00000 0.00133 0.00130 1.80658 A2 2.08803 -0.00001 0.00000 -0.00097 -0.00097 2.08707 A3 2.07412 0.00001 0.00000 -0.00001 -0.00001 2.07411 A4 1.76416 0.00008 0.00000 0.00177 0.00178 1.76594 A5 1.59451 -0.00001 0.00000 0.00132 0.00132 1.59583 A6 2.00177 -0.00002 0.00000 -0.00129 -0.00129 2.00048 A7 2.12129 0.00017 0.00000 0.00237 0.00236 2.12365 A8 2.05094 -0.00007 0.00000 -0.00105 -0.00105 2.04989 A9 2.05096 -0.00009 0.00000 -0.00168 -0.00168 2.04928 A10 1.80383 -0.00002 0.00000 0.00192 0.00188 1.80571 A11 2.09030 -0.00001 0.00000 -0.00293 -0.00293 2.08737 A12 2.07260 -0.00002 0.00000 0.00214 0.00214 2.07474 A13 1.76103 0.00008 0.00000 0.00145 0.00147 1.76250 A14 1.59722 -0.00001 0.00000 0.00063 0.00063 1.59785 A15 2.00196 -0.00001 0.00000 -0.00115 -0.00116 2.00080 A16 1.80512 -0.00002 0.00000 0.00095 0.00093 1.80604 A17 1.59410 0.00000 0.00000 0.00359 0.00360 1.59770 A18 1.76498 0.00005 0.00000 -0.00178 -0.00177 1.76321 A19 2.07691 -0.00005 0.00000 -0.00219 -0.00219 2.07471 A20 2.08556 0.00003 0.00000 0.00164 0.00164 2.08720 A21 2.00147 0.00000 0.00000 -0.00094 -0.00094 2.00053 A22 2.12448 0.00014 0.00000 -0.00170 -0.00171 2.12277 A23 2.04942 -0.00007 0.00000 0.00038 0.00038 2.04980 A24 2.04940 -0.00006 0.00000 0.00111 0.00111 2.05051 A25 1.80373 -0.00001 0.00000 0.00269 0.00267 1.80641 A26 1.59711 -0.00001 0.00000 -0.00002 -0.00002 1.59709 A27 1.76204 0.00006 0.00000 0.00246 0.00247 1.76451 A28 2.07458 -0.00002 0.00000 -0.00156 -0.00157 2.07302 A29 2.08805 0.00001 0.00000 0.00020 0.00019 2.08824 A30 2.00195 -0.00001 0.00000 -0.00139 -0.00139 2.00056 D1 1.12631 -0.00004 0.00000 -0.00081 -0.00082 1.12549 D2 -1.64092 -0.00004 0.00000 0.00067 0.00067 -1.64025 D3 3.06881 0.00003 0.00000 0.00186 0.00185 3.07066 D4 0.30158 0.00003 0.00000 0.00334 0.00334 0.30492 D5 -0.60453 -0.00001 0.00000 -0.00317 -0.00317 -0.60770 D6 2.91142 -0.00002 0.00000 -0.00169 -0.00168 2.90974 D7 0.01049 -0.00002 0.00000 -0.00791 -0.00791 0.00258 D8 -2.08687 0.00001 0.00000 -0.00672 -0.00672 -2.09359 D9 2.18000 0.00001 0.00000 -0.00559 -0.00558 2.17442 D10 -2.16053 -0.00003 0.00000 -0.00812 -0.00812 -2.16865 D11 2.02530 -0.00001 0.00000 -0.00693 -0.00693 2.01837 D12 0.00899 0.00000 0.00000 -0.00580 -0.00580 0.00319 D13 2.10686 -0.00002 0.00000 -0.00731 -0.00731 2.09955 D14 0.00951 0.00000 0.00000 -0.00612 -0.00612 0.00338 D15 -2.00680 0.00001 0.00000 -0.00499 -0.00499 -2.01179 D16 -1.13835 0.00008 0.00000 0.01140 0.01140 -1.12695 D17 -3.07701 -0.00001 0.00000 0.00964 0.00965 -3.06736 D18 0.59434 0.00005 0.00000 0.01399 0.01399 0.60833 D19 1.62887 0.00008 0.00000 0.01004 0.01005 1.63892 D20 -0.30979 0.00000 0.00000 0.00829 0.00829 -0.30150 D21 -2.92161 0.00006 0.00000 0.01264 0.01263 -2.90898 D22 0.01507 -0.00006 0.00000 -0.01376 -0.01376 0.00131 D23 2.11420 -0.00011 0.00000 -0.01484 -0.01484 2.09937 D24 -2.15350 -0.00010 0.00000 -0.01519 -0.01519 -2.16869 D25 2.18669 -0.00004 0.00000 -0.01562 -0.01562 2.17107 D26 -1.99736 -0.00009 0.00000 -0.01670 -0.01670 -2.01406 D27 0.01813 -0.00008 0.00000 -0.01706 -0.01706 0.00107 D28 -2.08027 -0.00003 0.00000 -0.01649 -0.01649 -2.09676 D29 0.01886 -0.00009 0.00000 -0.01757 -0.01757 0.00130 D30 2.03435 -0.00008 0.00000 -0.01792 -0.01792 2.01643 D31 1.12248 -0.00001 0.00000 0.00378 0.00378 1.12626 D32 -1.64473 0.00000 0.00000 0.00417 0.00417 -1.64056 D33 -0.60870 0.00001 0.00000 -0.00034 -0.00033 -0.60903 D34 2.90728 0.00002 0.00000 0.00005 0.00006 2.90734 D35 3.06470 0.00005 0.00000 0.00302 0.00301 3.06771 D36 0.29750 0.00006 0.00000 0.00340 0.00340 0.30089 D37 -1.13453 0.00005 0.00000 0.00617 0.00619 -1.12834 D38 0.59863 0.00002 0.00000 0.00723 0.00724 0.60587 D39 -3.07330 -0.00002 0.00000 0.00113 0.00114 -3.07216 D40 1.63268 0.00003 0.00000 0.00564 0.00565 1.63833 D41 -2.91735 0.00001 0.00000 0.00670 0.00670 -2.91065 D42 -0.30610 -0.00003 0.00000 0.00060 0.00060 -0.30549 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=-6.951359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621834 -2.709143 -0.047827 2 6 0 -1.373251 -1.550674 -0.118032 3 6 0 -0.835401 -0.363529 -0.577885 4 6 0 0.659463 0.099982 0.873802 5 6 0 0.573672 -0.948283 1.770578 6 6 0 0.874190 -2.245695 1.399982 7 1 0 -1.053929 -3.596553 0.375891 8 1 0 -2.250228 -1.489730 0.502947 9 1 0 -0.051551 -0.811001 2.635783 10 1 0 1.658225 -2.410666 0.684250 11 1 0 0.735361 -3.045029 2.103906 12 1 0 0.123694 -2.889601 -0.800040 13 1 0 -1.428245 0.531838 -0.554223 14 1 0 -0.103753 -0.395545 -1.363810 15 1 0 1.431496 0.081911 0.127076 16 1 0 0.353174 1.083835 1.177112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382609 0.000000 3 C 2.414225 1.382050 0.000000 4 C 3.222159 2.800058 2.134679 0.000000 5 C 2.799368 2.778530 2.800483 1.382182 0.000000 6 C 2.132844 2.799715 3.221368 2.413540 1.382364 7 H 1.074122 2.128743 3.377853 4.104631 3.406989 8 H 2.107603 1.076298 2.106719 3.336318 3.142366 9 H 3.336155 3.142849 3.338011 2.107133 1.076257 10 H 2.413234 3.251629 3.464380 2.708654 2.120124 11 H 2.566077 3.408276 4.104844 3.377870 2.129223 12 H 1.074338 2.121015 2.711136 3.467910 3.252580 13 H 3.377972 2.128413 1.074107 2.565985 3.406337 14 H 2.711633 2.120828 1.074249 2.415565 3.254046 15 H 3.469401 3.254538 2.415411 1.074226 2.120911 16 H 4.103388 3.405668 2.566629 1.074140 2.128456 6 7 8 9 10 6 C 0.000000 7 H 2.567338 0.000000 8 H 3.337385 2.426104 0.000000 9 H 2.107735 3.724403 3.137490 0.000000 10 H 1.074336 2.976104 4.019577 3.048072 0.000000 11 H 1.074112 2.547896 3.727702 2.427551 1.808180 12 H 2.412044 1.808146 3.048429 4.019474 2.187986 13 H 4.103025 4.248392 2.424871 3.724868 4.440545 14 H 3.466695 3.765082 3.047848 4.021452 3.370435 15 H 2.710836 4.446386 4.020750 3.048005 2.564135 16 H 3.377410 4.952567 3.722288 2.425269 3.762659 11 12 13 14 15 11 H 0.000000 12 H 2.971733 0.000000 13 H 4.953869 3.764994 0.000000 14 H 4.443977 2.567076 1.808245 0.000000 15 H 3.764334 3.376355 2.974008 2.192646 0.000000 16 H 4.248826 4.444095 2.544734 2.975505 1.808095 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 1.067349 1.206656 -0.177154 2 6 0 1.389377 -0.001412 0.413166 3 6 0 1.066380 -1.207568 -0.179221 4 6 0 -1.068298 -1.206085 -0.177527 5 6 0 -1.389152 0.001317 0.413796 6 6 0 -1.065494 1.207453 -0.179004 7 1 0 1.275522 2.123124 0.342932 8 1 0 1.568814 -0.002843 1.474400 9 1 0 -1.568672 0.001753 1.474976 10 1 0 -1.092780 1.280877 -1.250480 11 1 0 -1.272368 2.125981 0.337935 12 1 0 1.095203 1.283688 -1.248365 13 1 0 1.270803 -2.125265 0.340153 14 1 0 1.094542 -1.283387 -1.250421 15 1 0 -1.098104 -1.283251 -1.248564 16 1 0 -1.273928 -2.122842 0.343096 --------------------------------------------------------------------- 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 228.9025526903 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 -0.000431344 0.000433838 -0.000262484 2 6 0.000418821 -0.000022283 -0.000328578 3 6 -0.000611033 -0.000520771 -0.000102674 4 6 0.000238355 -0.000219531 0.000866590 5 6 0.000380855 0.000154592 -0.000452349 6 6 0.000099899 0.000405283 0.000260507 7 1 0.000000202 0.000098249 -0.000032149 8 1 0.000047568 -0.000025000 0.000159070 9 1 -0.000178056 -0.000079966 -0.000036133 10 1 -0.000010046 0.000015468 0.000020053 11 1 0.000006433 0.000155115 0.000023502 12 1 -0.000087715 0.000069371 -0.000042756 13 1 -0.000053300 -0.000144641 -0.000111110 14 1 0.000136232 -0.000063566 0.000101764 15 1 -0.000076646 -0.000157773 -0.000125647 16 1 0.000119775 -0.000098384 0.000062395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866590 RMS 0.000254761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736391 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 R1 R5 R13 1 0.58365 -0.56644 0.18247 -0.18011 0.17683 R10 D42 D39 D3 D36 1 -0.16869 -0.13413 -0.13321 0.12325 -0.11566 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.18247 0.00015 -0.21325 2 R2 -0.57924 -0.56644 -0.00006 0.00297 3 R3 0.00418 -0.00177 0.00013 0.00912 4 R4 0.00347 -0.00173 0.00046 0.01635 5 R5 -0.06450 -0.18011 -0.00001 0.02109 6 R6 0.00000 0.02191 -0.00003 0.02456 7 R7 0.57991 0.58365 -0.00001 0.04148 8 R8 -0.00416 -0.00364 0.00008 0.05252 9 R9 -0.00346 -0.00134 -0.00004 0.05321 10 R10 -0.06448 -0.16869 0.00007 0.06186 11 R11 -0.00346 -0.00144 -0.00001 0.06290 12 R12 -0.00417 -0.00352 -0.00005 0.06375 13 R13 0.06453 0.17683 -0.00003 0.06603 14 R14 0.00000 0.01751 -0.00001 0.06694 15 R15 0.00347 -0.00158 -0.00004 0.07142 16 R16 0.00418 -0.00109 -0.00007 0.07488 17 A1 0.10794 0.09216 -0.00003 0.07908 18 A2 -0.04646 -0.03267 0.00000 0.08288 19 A3 -0.02074 -0.03029 0.00003 0.08334 20 A4 0.04630 0.00189 -0.00002 0.08682 21 A5 0.00908 0.05572 -0.00002 0.09896 22 A6 -0.01850 -0.01489 0.00010 0.10389 23 A7 -0.00003 -0.04838 0.00050 0.11939 24 A8 -0.00975 0.02390 -0.00002 0.14969 25 A9 0.00989 0.02560 -0.00006 0.14988 26 A10 -0.10842 -0.09315 -0.00004 0.15904 27 A11 0.04613 0.04373 0.00003 0.19284 28 A12 0.02071 0.00993 -0.00007 0.22334 29 A13 -0.04625 -0.03713 0.00001 0.36027 30 A14 -0.00859 0.01308 -0.00001 0.36030 31 A15 0.01843 0.00766 0.00001 0.36030 32 A16 -0.10839 -0.10285 -0.00002 0.36054 33 A17 -0.00860 0.00260 0.00000 0.36058 34 A18 -0.04624 -0.03328 0.00000 0.36058 35 A19 0.02080 0.01529 -0.00014 0.36103 36 A20 0.04615 0.04625 -0.00004 0.36175 37 A21 0.01847 0.00829 0.00001 0.36368 38 A22 0.00014 -0.05063 0.00005 0.36968 39 A23 0.00981 0.02053 -0.00016 0.39398 40 A24 -0.00990 0.02809 -0.00010 0.39963 41 A25 0.10788 0.09959 0.00016 0.42475 42 A26 0.00926 0.04662 -0.00136 0.47119 43 A27 0.04620 -0.00870 0.000001000.00000 44 A28 -0.02080 -0.03452 0.000001000.00000 45 A29 -0.04635 -0.02499 0.000001000.00000 46 A30 -0.01851 -0.01266 0.000001000.00000 47 D1 0.05498 0.07171 0.000001000.00000 48 D2 0.05260 0.06222 0.000001000.00000 49 D3 0.16636 0.12325 0.000001000.00000 50 D4 0.16398 0.11376 0.000001000.00000 51 D5 -0.01338 -0.03951 0.000001000.00000 52 D6 -0.01576 -0.04899 0.000001000.00000 53 D7 0.00011 0.01152 0.000001000.00000 54 D8 0.00078 0.01696 0.000001000.00000 55 D9 0.01200 0.02031 0.000001000.00000 56 D10 -0.01192 0.00958 0.000001000.00000 57 D11 -0.01125 0.01502 0.000001000.00000 58 D12 -0.00003 0.01836 0.000001000.00000 59 D13 -0.00066 0.01177 0.000001000.00000 60 D14 0.00001 0.01722 0.000001000.00000 61 D15 0.01123 0.02056 0.000001000.00000 62 D16 0.05404 0.01455 0.000001000.00000 63 D17 0.16572 0.10532 0.000001000.00000 64 D18 -0.01418 -0.02234 0.000001000.00000 65 D19 0.05239 0.02370 0.000001000.00000 66 D20 0.16408 0.11446 0.000001000.00000 67 D21 -0.01582 -0.01320 0.000001000.00000 68 D22 -0.00014 0.00798 0.000001000.00000 69 D23 0.00052 0.00713 0.000001000.00000 70 D24 0.01184 0.01215 0.000001000.00000 71 D25 -0.01199 0.00341 0.000001000.00000 72 D26 -0.01133 0.00256 0.000001000.00000 73 D27 -0.00001 0.00758 0.000001000.00000 74 D28 -0.00070 0.00970 0.000001000.00000 75 D29 -0.00004 0.00885 0.000001000.00000 76 D30 0.01128 0.01386 0.000001000.00000 77 D31 -0.05403 -0.02345 0.000001000.00000 78 D32 -0.05215 -0.02408 0.000001000.00000 79 D33 0.01414 0.02992 0.000001000.00000 80 D34 0.01602 0.02929 0.000001000.00000 81 D35 -0.16569 -0.11502 0.000001000.00000 82 D36 -0.16381 -0.11566 0.000001000.00000 83 D37 -0.05507 -0.08583 0.000001000.00000 84 D38 0.01331 0.01743 0.000001000.00000 85 D39 -0.16647 -0.13321 0.000001000.00000 86 D40 -0.05292 -0.08676 0.000001000.00000 87 D41 0.01546 0.01651 0.000001000.00000 88 D42 -0.16432 -0.13413 0.000001000.00000 RFO step: Lambda0=1.114314131D-07 Lambda=-2.28566223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338178 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 2.61275 -0.00071 0.00000 -0.00309 -0.00309 2.60966 R2 4.03049 0.00033 0.00000 0.01443 0.01443 4.04492 R3 2.02980 -0.00009 0.00000 -0.00043 -0.00043 2.02937 R4 2.03020 -0.00004 0.00000 -0.00029 -0.00029 2.02991 R5 2.61170 -0.00067 0.00000 -0.00223 -0.00223 2.60946 R6 2.03391 0.00005 0.00000 0.00032 0.00032 2.03423 R7 4.03396 0.00053 0.00000 0.01456 0.01456 4.04852 R8 2.02977 -0.00009 0.00000 -0.00046 -0.00046 2.02931 R9 2.03004 0.00002 0.00000 -0.00014 -0.00014 2.02989 R10 2.61195 -0.00074 0.00000 -0.00258 -0.00258 2.60937 R11 2.02999 0.00003 0.00000 -0.00005 -0.00005 2.02995 R12 2.02983 -0.00011 0.00000 -0.00059 -0.00059 2.02924 R13 2.61229 -0.00054 0.00000 -0.00225 -0.00225 2.61004 R14 2.03383 0.00006 0.00000 0.00019 0.00019 2.03402 R15 2.03020 -0.00002 0.00000 -0.00020 -0.00020 2.03000 R16 2.02978 -0.00010 0.00000 -0.00054 -0.00054 2.02924 A1 1.80658 0.00008 0.00000 -0.00232 -0.00232 1.80427 A2 2.08707 -0.00005 0.00000 -0.00003 -0.00004 2.08703 A3 2.07411 -0.00004 0.00000 0.00116 0.00116 2.07527 A4 1.76594 -0.00002 0.00000 -0.00155 -0.00155 1.76439 A5 1.59583 0.00003 0.00000 -0.00099 -0.00099 1.59485 A6 2.00048 0.00004 0.00000 0.00148 0.00148 2.00196 A7 2.12365 -0.00013 0.00000 0.00137 0.00137 2.12501 A8 2.04989 0.00002 0.00000 -0.00053 -0.00053 2.04936 A9 2.04928 0.00010 0.00000 0.00058 0.00058 2.04986 A10 1.80571 0.00003 0.00000 -0.00195 -0.00195 1.80376 A11 2.08737 -0.00004 0.00000 -0.00014 -0.00014 2.08723 A12 2.07474 -0.00002 0.00000 0.00144 0.00143 2.07617 A13 1.76250 0.00008 0.00000 0.00075 0.00075 1.76325 A14 1.59785 -0.00008 0.00000 -0.00410 -0.00410 1.59376 A15 2.00080 0.00004 0.00000 0.00144 0.00144 2.00224 A16 1.80604 0.00002 0.00000 -0.00251 -0.00251 1.80353 A17 1.59770 -0.00011 0.00000 -0.00347 -0.00347 1.59423 A18 1.76321 0.00008 0.00000 -0.00036 -0.00035 1.76286 A19 2.07471 -0.00003 0.00000 -0.00098 -0.00099 2.07372 A20 2.08720 -0.00003 0.00000 0.00233 0.00232 2.08952 A21 2.00053 0.00006 0.00000 0.00184 0.00184 2.00236 A22 2.12277 -0.00013 0.00000 -0.00071 -0.00072 2.12206 A23 2.04980 0.00009 0.00000 0.00138 0.00138 2.05119 A24 2.05051 0.00001 0.00000 0.00068 0.00068 2.05119 A25 1.80641 0.00004 0.00000 -0.00203 -0.00204 1.80437 A26 1.59709 -0.00001 0.00000 -0.00179 -0.00179 1.59530 A27 1.76451 0.00003 0.00000 -0.00118 -0.00118 1.76333 A28 2.07302 -0.00001 0.00000 0.00039 0.00038 2.07340 A29 2.08824 -0.00006 0.00000 0.00075 0.00075 2.08898 A30 2.00056 0.00004 0.00000 0.00147 0.00147 2.00203 D1 1.12549 0.00000 0.00000 0.00442 0.00442 1.12991 D2 -1.64025 0.00002 0.00000 0.00006 0.00005 -1.64020 D3 3.07066 0.00001 0.00000 0.00084 0.00084 3.07150 D4 0.30492 0.00003 0.00000 -0.00352 -0.00352 0.30140 D5 -0.60770 -0.00007 0.00000 0.00659 0.00659 -0.60111 D6 2.90974 -0.00005 0.00000 0.00223 0.00223 2.91197 D7 0.00258 -0.00001 0.00000 -0.00139 -0.00139 0.00119 D8 -2.09359 -0.00001 0.00000 -0.00093 -0.00093 -2.09452 D9 2.17442 -0.00005 0.00000 -0.00189 -0.00189 2.17253 D10 -2.16865 0.00001 0.00000 0.00024 0.00024 -2.16841 D11 2.01837 0.00002 0.00000 0.00070 0.00070 2.01907 D12 0.00319 -0.00002 0.00000 -0.00025 -0.00025 0.00294 D13 2.09955 -0.00003 0.00000 -0.00086 -0.00086 2.09869 D14 0.00338 -0.00003 0.00000 -0.00040 -0.00040 0.00298 D15 -2.01179 -0.00007 0.00000 -0.00136 -0.00136 -2.01315 D16 -1.12695 0.00000 0.00000 -0.00174 -0.00175 -1.12870 D17 -3.06736 -0.00010 0.00000 -0.00124 -0.00124 -3.06861 D18 0.60833 -0.00008 0.00000 -0.00731 -0.00731 0.60102 D19 1.63892 -0.00003 0.00000 0.00239 0.00239 1.64131 D20 -0.30150 -0.00013 0.00000 0.00289 0.00289 -0.29860 D21 -2.90898 -0.00012 0.00000 -0.00317 -0.00318 -2.91216 D22 0.00131 0.00001 0.00000 -0.00447 -0.00448 -0.00316 D23 2.09937 -0.00005 0.00000 -0.00694 -0.00694 2.09243 D24 -2.16869 -0.00001 0.00000 -0.00589 -0.00589 -2.17457 D25 2.17107 0.00001 0.00000 -0.00509 -0.00509 2.16598 D26 -2.01406 -0.00004 0.00000 -0.00755 -0.00755 -2.02161 D27 0.00107 0.00000 0.00000 -0.00650 -0.00650 -0.00543 D28 -2.09676 0.00005 0.00000 -0.00445 -0.00445 -2.10121 D29 0.00130 -0.00001 0.00000 -0.00691 -0.00691 -0.00562 D30 2.01643 0.00003 0.00000 -0.00586 -0.00586 2.01057 D31 1.12626 -0.00005 0.00000 0.00710 0.00710 1.13336 D32 -1.64056 0.00001 0.00000 0.00287 0.00287 -1.63768 D33 -0.60903 0.00008 0.00000 0.01305 0.01305 -0.59598 D34 2.90734 0.00014 0.00000 0.00883 0.00883 2.91616 D35 3.06771 0.00006 0.00000 0.00601 0.00600 3.07371 D36 0.30089 0.00011 0.00000 0.00178 0.00177 0.30267 D37 -1.12834 0.00002 0.00000 -0.00448 -0.00448 -1.13282 D38 0.60587 0.00003 0.00000 -0.00769 -0.00770 0.59817 D39 -3.07216 -0.00003 0.00000 -0.00194 -0.00194 -3.07410 D40 1.63833 -0.00002 0.00000 -0.00011 -0.00011 1.63822 D41 -2.91065 -0.00001 0.00000 -0.00332 -0.00333 -2.91397 D42 -0.30549 -0.00007 0.00000 0.00243 0.00243 -0.30306 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 -0.623331 -2.708775 -0.051600 2 6 0 -1.373610 -1.551322 -0.118464 3 6 0 -0.839088 -0.364396 -0.579217 4 6 0 0.663308 0.099324 0.875971 5 6 0 0.572815 -0.947510 1.771857 6 6 0 0.876301 -2.243497 1.403141 7 1 0 -1.054428 -3.596158 0.372616 8 1 0 -2.250537 -1.492402 0.503076 9 1 0 -0.054291 -0.810050 2.635795 10 1 0 1.659752 -2.407696 0.686753 11 1 0 0.735916 -3.043155 2.105950 12 1 0 0.123690 -2.887390 -0.802553 13 1 0 -1.432953 0.529945 -0.553467 14 1 0 -0.105563 -0.394113 -1.363376 15 1 0 1.432620 0.074508 0.126671 16 1 0 0.360478 1.084802 1.176357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380973 0.000000 3 C 2.412684 1.380869 0.000000 4 C 3.225097 2.804027 2.142383 0.000000 5 C 2.803179 2.779652 2.803755 1.380819 0.000000 6 C 2.140479 2.802942 3.225418 2.410827 1.381172 7 H 1.073896 2.127062 3.375892 4.106163 3.408978 8 H 2.105951 1.076468 2.106168 3.341128 3.142933 9 H 3.339320 3.142615 3.339284 2.106867 1.076358 10 H 2.418322 3.253158 3.467270 2.704414 2.119204 11 H 2.571845 3.409352 4.106886 3.375396 2.128367 12 H 1.074185 2.120132 2.709671 3.468298 3.254601 13 H 3.375895 2.127069 1.073864 2.573527 3.407801 14 H 2.710442 2.120585 1.074173 2.418537 3.255170 15 H 3.464878 3.252436 2.419002 1.074201 2.119062 16 H 4.106944 3.410685 2.573164 1.073827 2.128380 6 7 8 9 10 6 C 0.000000 7 H 2.572817 0.000000 8 H 3.339368 2.423528 0.000000 9 H 2.107180 3.726212 3.136494 0.000000 10 H 1.074229 2.979580 4.020182 3.047816 0.000000 11 H 1.073826 2.552565 3.727324 2.427328 1.808701 12 H 2.417872 1.808684 3.047558 4.021101 2.192629 13 H 4.105234 4.245661 2.423760 3.723935 4.442151 14 H 3.469567 3.763921 3.048080 4.021070 3.372519 15 H 2.704073 4.440685 4.020265 3.047794 2.554725 16 H 3.375660 4.955739 3.729971 2.427438 3.758374 11 12 13 14 15 11 H 0.000000 12 H 2.976318 0.000000 13 H 4.954143 3.763423 0.000000 14 H 4.445417 2.565834 1.808812 0.000000 15 H 3.758026 3.368915 2.980188 2.192225 0.000000 16 H 4.247956 4.444149 2.552754 2.975673 1.808875 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 1.070366 1.205976 -0.178727 2 6 0 1.390133 -0.000161 0.412940 3 6 0 1.070721 -1.206708 -0.177840 4 6 0 -1.071661 -1.205034 -0.179021 5 6 0 -1.389518 0.000160 0.415232 6 6 0 -1.070113 1.205792 -0.178121 7 1 0 1.277043 2.122677 0.341078 8 1 0 1.569587 0.000505 1.474345 9 1 0 -1.566906 -0.000194 1.476872 10 1 0 -1.096740 1.278343 -1.249566 11 1 0 -1.275521 2.124111 0.339180 12 1 0 1.095887 1.281725 -1.249934 13 1 0 1.275108 -2.122983 0.343552 14 1 0 1.095913 -1.284109 -1.248924 15 1 0 -1.096299 -1.276381 -1.250567 16 1 0 -1.277638 -2.123844 0.337183 --------------------------------------------------------------------- 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 228.8433026673 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 0.000448511 -0.000470851 0.000242031 2 6 -0.000454828 0.000302685 -0.000024004 3 6 -0.000090706 0.000237696 -0.000024961 4 6 -0.000027700 0.000214274 -0.000034925 5 6 0.000108424 0.000254729 0.000178542 6 6 -0.000214326 -0.000518438 -0.000241778 7 1 0.000057250 -0.000098513 -0.000042164 8 1 0.000109085 0.000065237 0.000047176 9 1 -0.000013984 -0.000013606 -0.000046124 10 1 0.000030346 -0.000075954 0.000030158 11 1 0.000016150 -0.000034926 0.000066770 12 1 0.000011559 0.000002578 -0.000046372 13 1 0.000002088 0.000071185 -0.000133763 14 1 0.000027251 -0.000061528 0.000014172 15 1 0.000006099 0.000086175 -0.000018958 16 1 -0.000015218 0.000039256 0.000034201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518438 RMS 0.000174725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718629 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 R1 R5 R13 1 0.60613 -0.54620 0.18158 -0.18095 0.17591 R10 D39 D20 D42 D3 1 -0.16968 -0.13591 0.12622 -0.12520 0.12222 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.18158 0.00028 -0.21246 2 R2 -0.57919 -0.54620 0.00003 0.00289 3 R3 0.00418 -0.00178 0.00011 0.01127 4 R4 0.00347 -0.00183 -0.00008 0.01551 5 R5 -0.06462 -0.18095 0.00009 0.02059 6 R6 0.00000 0.02167 0.00009 0.02317 7 R7 0.57967 0.60613 0.00001 0.04136 8 R8 -0.00416 -0.00360 0.00007 0.05210 9 R9 -0.00346 -0.00148 -0.00004 0.05316 10 R10 -0.06446 -0.16968 0.00001 0.06086 11 R11 -0.00346 -0.00140 -0.00003 0.06293 12 R12 -0.00417 -0.00359 -0.00001 0.06334 13 R13 0.06452 0.17591 0.00002 0.06597 14 R14 0.00000 0.01724 -0.00002 0.06671 15 R15 0.00347 -0.00160 -0.00007 0.07120 16 R16 0.00418 -0.00117 -0.00005 0.07494 17 A1 0.10814 0.09166 -0.00004 0.07908 18 A2 -0.04616 -0.03387 -0.00002 0.08286 19 A3 -0.02036 -0.02745 -0.00005 0.08332 20 A4 0.04627 0.00322 0.00003 0.08687 21 A5 0.00889 0.05162 -0.00005 0.09884 22 A6 -0.01828 -0.01403 -0.00003 0.10358 23 A7 0.00010 -0.04193 0.00008 0.11969 24 A8 -0.00989 0.02240 0.00006 0.14994 25 A9 0.00989 0.02419 -0.00004 0.15006 26 A10 -0.10847 -0.09433 -0.00001 0.15867 27 A11 0.04592 0.04180 0.00003 0.19263 28 A12 0.02023 0.01221 0.00022 0.22480 29 A13 -0.04615 -0.03345 0.00000 0.36027 30 A14 -0.00859 0.00835 -0.00001 0.36030 31 A15 0.01814 0.00778 -0.00001 0.36030 32 A16 -0.10835 -0.10489 0.00000 0.36054 33 A17 -0.00884 -0.00013 0.00001 0.36058 34 A18 -0.04594 -0.02979 0.00001 0.36058 35 A19 0.02026 0.01407 0.00007 0.36104 36 A20 0.04585 0.04711 0.00007 0.36173 37 A21 0.01817 0.00835 0.00002 0.36368 38 A22 -0.00003 -0.04722 -0.00004 0.36996 39 A23 0.00999 0.02089 0.00005 0.39423 40 A24 -0.00994 0.02819 0.00033 0.39989 41 A25 0.10796 0.09851 0.00005 0.42470 42 A26 0.00930 0.04393 0.00093 0.47658 43 A27 0.04599 -0.00711 0.000001000.00000 44 A28 -0.02053 -0.03400 0.000001000.00000 45 A29 -0.04592 -0.02438 0.000001000.00000 46 A30 -0.01829 -0.01195 0.000001000.00000 47 D1 0.05489 0.07004 0.000001000.00000 48 D2 0.05261 0.05020 0.000001000.00000 49 D3 0.16635 0.12222 0.000001000.00000 50 D4 0.16407 0.10237 0.000001000.00000 51 D5 -0.01360 -0.03706 0.000001000.00000 52 D6 -0.01589 -0.05691 0.000001000.00000 53 D7 -0.00008 0.01134 0.000001000.00000 54 D8 0.00068 0.01768 0.000001000.00000 55 D9 0.01179 0.02079 0.000001000.00000 56 D10 -0.01190 0.01071 0.000001000.00000 57 D11 -0.01114 0.01705 0.000001000.00000 58 D12 -0.00003 0.02016 0.000001000.00000 59 D13 -0.00074 0.01291 0.000001000.00000 60 D14 0.00001 0.01925 0.000001000.00000 61 D15 0.01113 0.02236 0.000001000.00000 62 D16 0.05430 0.01885 0.000001000.00000 63 D17 0.16593 0.10674 0.000001000.00000 64 D18 -0.01416 -0.02365 0.000001000.00000 65 D19 0.05258 0.03834 0.000001000.00000 66 D20 0.16421 0.12622 0.000001000.00000 67 D21 -0.01588 -0.00416 0.000001000.00000 68 D22 -0.00007 0.00335 0.000001000.00000 69 D23 0.00067 0.00071 0.000001000.00000 70 D24 0.01184 0.00571 0.000001000.00000 71 D25 -0.01198 -0.00215 0.000001000.00000 72 D26 -0.01123 -0.00478 0.000001000.00000 73 D27 -0.00006 0.00022 0.000001000.00000 74 D28 -0.00079 0.00377 0.000001000.00000 75 D29 -0.00005 0.00114 0.000001000.00000 76 D30 0.01113 0.00614 0.000001000.00000 77 D31 -0.05429 -0.02080 0.000001000.00000 78 D32 -0.05235 -0.03299 0.000001000.00000 79 D33 0.01402 0.03715 0.000001000.00000 80 D34 0.01596 0.02495 0.000001000.00000 81 D35 -0.16601 -0.10937 0.000001000.00000 82 D36 -0.16407 -0.12156 0.000001000.00000 83 D37 -0.05515 -0.08704 0.000001000.00000 84 D38 0.01339 0.01257 0.000001000.00000 85 D39 -0.16657 -0.13591 0.000001000.00000 86 D40 -0.05305 -0.07632 0.000001000.00000 87 D41 0.01549 0.02329 0.000001000.00000 88 D42 -0.16448 -0.12520 0.000001000.00000 RFO step: Lambda0=3.679676192D-07 Lambda=-5.19407055D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163077 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 2.60966 0.00072 0.00000 0.00134 0.00134 2.61101 R2 4.04492 -0.00021 0.00000 -0.00169 -0.00169 4.04323 R3 2.02937 0.00004 0.00000 0.00011 0.00011 2.02948 R4 2.02991 0.00004 0.00000 0.00011 0.00011 2.03003 R5 2.60946 0.00025 0.00000 0.00089 0.00089 2.61036 R6 2.03423 -0.00006 0.00000 -0.00015 -0.00015 2.03408 R7 4.04852 0.00010 0.00000 -0.00253 -0.00253 4.04599 R8 2.02931 0.00005 0.00000 0.00013 0.00013 2.02944 R9 2.02989 0.00001 0.00000 0.00005 0.00005 2.02995 R10 2.60937 0.00030 0.00000 0.00102 0.00102 2.61039 R11 2.02995 0.00002 0.00000 0.00002 0.00002 2.02996 R12 2.02924 0.00005 0.00000 0.00019 0.00019 2.02943 R13 2.61004 0.00054 0.00000 0.00084 0.00084 2.61088 R14 2.03402 -0.00003 0.00000 -0.00001 -0.00001 2.03401 R15 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R16 2.02924 0.00007 0.00000 0.00020 0.00020 2.02944 A1 1.80427 -0.00003 0.00000 0.00032 0.00032 1.80459 A2 2.08703 0.00004 0.00000 0.00062 0.00062 2.08765 A3 2.07527 -0.00001 0.00000 -0.00043 -0.00043 2.07484 A4 1.76439 -0.00001 0.00000 -0.00036 -0.00036 1.76403 A5 1.59485 0.00005 0.00000 0.00010 0.00009 1.59494 A6 2.00196 -0.00004 0.00000 -0.00027 -0.00027 2.00169 A7 2.12501 0.00015 0.00000 -0.00061 -0.00061 2.12440 A8 2.04936 -0.00004 0.00000 0.00036 0.00036 2.04973 A9 2.04986 -0.00012 0.00000 -0.00009 -0.00010 2.04976 A10 1.80376 -0.00007 0.00000 0.00025 0.00025 1.80402 A11 2.08723 0.00003 0.00000 0.00080 0.00080 2.08803 A12 2.07617 -0.00001 0.00000 -0.00082 -0.00082 2.07535 A13 1.76325 0.00006 0.00000 -0.00014 -0.00014 1.76311 A14 1.59376 0.00001 0.00000 0.00039 0.00039 1.59414 A15 2.00224 -0.00002 0.00000 -0.00028 -0.00028 2.00196 A16 1.80353 -0.00004 0.00000 0.00054 0.00053 1.80406 A17 1.59423 0.00001 0.00000 0.00002 0.00002 1.59425 A18 1.76286 0.00003 0.00000 0.00035 0.00035 1.76321 A19 2.07372 0.00001 0.00000 0.00110 0.00110 2.07482 A20 2.08952 0.00002 0.00000 -0.00107 -0.00107 2.08846 A21 2.00236 -0.00003 0.00000 -0.00045 -0.00045 2.00191 A22 2.12206 0.00019 0.00000 0.00142 0.00142 2.12348 A23 2.05119 -0.00010 0.00000 -0.00088 -0.00088 2.05031 A24 2.05119 -0.00010 0.00000 -0.00092 -0.00091 2.05027 A25 1.80437 -0.00001 0.00000 0.00011 0.00011 1.80447 A26 1.59530 0.00000 0.00000 0.00022 0.00022 1.59552 A27 1.76333 0.00004 0.00000 0.00002 0.00002 1.76335 A28 2.07340 0.00001 0.00000 0.00068 0.00068 2.07408 A29 2.08898 0.00000 0.00000 -0.00056 -0.00056 2.08842 A30 2.00203 -0.00003 0.00000 -0.00026 -0.00026 2.00176 D1 1.12991 0.00002 0.00000 -0.00030 -0.00030 1.12961 D2 -1.64020 0.00005 0.00000 0.00074 0.00074 -1.63946 D3 3.07150 0.00000 0.00000 -0.00022 -0.00022 3.07128 D4 0.30140 0.00003 0.00000 0.00081 0.00081 0.30221 D5 -0.60111 -0.00001 0.00000 -0.00046 -0.00046 -0.60157 D6 2.91197 0.00002 0.00000 0.00058 0.00058 2.91255 D7 0.00119 -0.00002 0.00000 -0.00002 -0.00002 0.00116 D8 -2.09452 -0.00003 0.00000 -0.00081 -0.00081 -2.09533 D9 2.17253 -0.00001 0.00000 -0.00059 -0.00059 2.17194 D10 -2.16841 -0.00005 0.00000 -0.00069 -0.00069 -2.16910 D11 2.01907 -0.00006 0.00000 -0.00148 -0.00148 2.01760 D12 0.00294 -0.00004 0.00000 -0.00126 -0.00126 0.00168 D13 2.09869 -0.00002 0.00000 -0.00039 -0.00039 2.09830 D14 0.00298 -0.00003 0.00000 -0.00118 -0.00118 0.00180 D15 -2.01315 -0.00001 0.00000 -0.00096 -0.00096 -2.01411 D16 -1.12870 0.00001 0.00000 -0.00107 -0.00107 -1.12976 D17 -3.06861 -0.00003 0.00000 -0.00145 -0.00145 -3.07006 D18 0.60102 -0.00002 0.00000 -0.00072 -0.00072 0.60030 D19 1.64131 0.00000 0.00000 -0.00201 -0.00201 1.63930 D20 -0.29860 -0.00005 0.00000 -0.00239 -0.00239 -0.30100 D21 -2.91216 -0.00003 0.00000 -0.00167 -0.00167 -2.91383 D22 -0.00316 0.00003 0.00000 0.00290 0.00290 -0.00026 D23 2.09243 0.00003 0.00000 0.00414 0.00414 2.09657 D24 -2.17457 0.00001 0.00000 0.00372 0.00372 -2.17085 D25 2.16598 0.00006 0.00000 0.00383 0.00383 2.16981 D26 -2.02161 0.00006 0.00000 0.00506 0.00506 -2.01655 D27 -0.00543 0.00004 0.00000 0.00464 0.00464 -0.00079 D28 -2.10121 0.00005 0.00000 0.00361 0.00361 -2.09760 D29 -0.00562 0.00005 0.00000 0.00484 0.00484 -0.00077 D30 2.01057 0.00003 0.00000 0.00442 0.00442 2.01499 D31 1.13336 -0.00003 0.00000 -0.00269 -0.00269 1.13067 D32 -1.63768 0.00000 0.00000 -0.00133 -0.00133 -1.63902 D33 -0.59598 -0.00002 0.00000 -0.00338 -0.00338 -0.59936 D34 2.91616 0.00001 0.00000 -0.00203 -0.00203 2.91414 D35 3.07371 -0.00001 0.00000 -0.00238 -0.00238 3.07133 D36 0.30267 0.00002 0.00000 -0.00103 -0.00103 0.30164 D37 -1.13282 0.00004 0.00000 0.00150 0.00150 -1.13132 D38 0.59817 0.00003 0.00000 0.00206 0.00206 0.60023 D39 -3.07410 0.00000 0.00000 0.00167 0.00167 -3.07242 D40 1.63822 0.00001 0.00000 0.00015 0.00015 1.63837 D41 -2.91397 0.00001 0.00000 0.00071 0.00071 -2.91327 D42 -0.30306 -0.00003 0.00000 0.00033 0.00033 -0.30273 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=-2.413100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623479 -2.709131 -0.050959 2 6 0 -1.373886 -1.550927 -0.118065 3 6 0 -0.838204 -0.364199 -0.579399 4 6 0 0.662136 0.100196 0.875728 5 6 0 0.573688 -0.947851 1.771232 6 6 0 0.876368 -2.244480 1.402448 7 1 0 -1.054132 -3.596643 0.373580 8 1 0 -2.250227 -1.490922 0.504063 9 1 0 -0.052877 -0.810882 2.635635 10 1 0 1.659653 -2.409979 0.686142 11 1 0 0.735488 -3.043660 2.105866 12 1 0 0.123091 -2.887897 -0.802410 13 1 0 -1.431212 0.530851 -0.555627 14 1 0 -0.104184 -0.395730 -1.363063 15 1 0 1.431500 0.078755 0.126364 16 1 0 0.357358 1.084615 1.177973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381684 0.000000 3 C 2.413310 1.381343 0.000000 4 C 3.225504 2.803430 2.141046 0.000000 5 C 2.802802 2.779603 2.803491 1.381359 0.000000 6 C 2.139587 2.802966 3.225358 2.412641 1.381617 7 H 1.073952 2.128124 3.376905 4.106622 3.408714 8 H 2.106750 1.076391 2.106467 3.339408 3.142474 9 H 3.338671 3.142546 3.339567 2.106793 1.076353 10 H 2.417748 3.253780 3.467868 2.707761 2.120038 11 H 2.571108 3.409338 4.106905 3.376752 2.128515 12 H 1.074245 2.120556 2.709774 3.469210 3.254298 13 H 3.377070 2.128037 1.073935 2.572225 3.408879 14 H 2.709816 2.120528 1.074201 2.417721 3.253944 15 H 3.467953 3.253583 2.417824 1.074211 2.120225 16 H 4.106680 3.409252 2.572312 1.073928 2.128303 6 7 8 9 10 6 C 0.000000 7 H 2.571720 0.000000 8 H 3.339243 2.425228 0.000000 9 H 2.107000 3.725569 3.135985 0.000000 10 H 1.074254 2.978338 4.020571 3.048015 0.000000 11 H 1.073933 2.551342 3.727099 2.426411 1.808660 12 H 2.417191 1.808625 3.048123 4.020586 2.192081 13 H 4.106269 4.247566 2.425138 3.726152 4.443413 14 H 3.468055 3.763531 3.048131 4.020518 3.371581 15 H 2.708133 4.443876 4.020157 3.048158 2.561095 16 H 3.376779 4.955151 3.726532 2.426104 3.761656 11 12 13 14 15 11 H 0.000000 12 H 2.976132 0.000000 13 H 4.955326 3.763588 0.000000 14 H 4.444103 2.564543 1.808731 0.000000 15 H 3.761959 3.372771 2.977352 2.191314 0.000000 16 H 4.248131 4.444958 2.551667 2.976795 1.808705 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 1.069908 1.206590 -0.178109 2 6 0 1.389939 -0.000321 0.413498 3 6 0 1.070300 -1.206719 -0.178567 4 6 0 -1.070746 -1.206183 -0.178232 5 6 0 -1.389664 0.000223 0.414245 6 6 0 -1.069680 1.206458 -0.178605 7 1 0 1.275970 2.123534 0.341627 8 1 0 1.568367 -0.000544 1.474997 9 1 0 -1.567617 0.000433 1.475786 10 1 0 -1.095994 1.280311 -1.249994 11 1 0 -1.275371 2.124354 0.339555 12 1 0 1.096085 1.282381 -1.249357 13 1 0 1.275409 -2.124032 0.340859 14 1 0 1.095191 -1.282162 -1.249827 15 1 0 -1.096122 -1.280783 -1.249548 16 1 0 -1.276259 -2.123777 0.340523 --------------------------------------------------------------------- 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 228.8194060395 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 0.000154030 0.000081069 0.000172537 2 6 0.000002888 0.000105701 -0.000158216 3 6 -0.000156868 -0.000145118 0.000053795 4 6 -0.000011048 -0.000084698 0.000225584 5 6 0.000185351 0.000182097 -0.000076780 6 6 -0.000220239 -0.000083879 -0.000155707 7 1 -0.000004189 -0.000011971 -0.000054791 8 1 0.000052108 0.000014028 0.000043342 9 1 -0.000048535 -0.000009947 -0.000041646 10 1 0.000015211 -0.000011769 0.000026877 11 1 0.000046363 0.000033449 0.000037720 12 1 -0.000040700 0.000017491 -0.000036561 13 1 -0.000019317 -0.000021283 -0.000069280 14 1 -0.000009689 -0.000047875 -0.000011671 15 1 0.000017909 -0.000013595 0.000017855 16 1 0.000036725 -0.000003701 0.000026943 ------------------------------------------------------------------- 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 0.000210303 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 R1 R5 R13 1 0.60814 -0.54422 0.18308 -0.17931 0.17643 R10 D39 D36 D3 D42 1 -0.16799 -0.12819 -0.12715 0.12353 -0.12044 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06461 0.18308 0.00026 -0.20881 2 R2 -0.57930 -0.54422 0.00002 0.00133 3 R3 0.00418 -0.00178 -0.00003 0.00941 4 R4 0.00347 -0.00173 -0.00001 0.01582 5 R5 -0.06455 -0.17931 0.00003 0.02020 6 R6 0.00000 0.02186 0.00004 0.02283 7 R7 0.57967 0.60814 0.00000 0.04137 8 R8 -0.00417 -0.00367 -0.00005 0.05090 9 R9 -0.00346 -0.00152 -0.00001 0.05303 10 R10 -0.06451 -0.16799 0.00005 0.06165 11 R11 -0.00346 -0.00170 0.00002 0.06317 12 R12 -0.00417 -0.00338 0.00003 0.06360 13 R13 0.06455 0.17643 0.00003 0.06595 14 R14 0.00000 0.01779 -0.00005 0.06682 15 R15 0.00347 -0.00166 0.00000 0.07166 16 R16 0.00417 -0.00092 0.00000 0.07487 17 A1 0.10811 0.09135 -0.00001 0.07906 18 A2 -0.04609 -0.02997 0.00000 0.08286 19 A3 -0.02043 -0.02965 -0.00003 0.08330 20 A4 0.04622 -0.00146 0.00002 0.08682 21 A5 0.00892 0.05337 0.00000 0.09884 22 A6 -0.01828 -0.01425 0.00001 0.10361 23 A7 0.00001 -0.04763 0.00013 0.11607 24 A8 -0.00985 0.02533 0.00001 0.14988 25 A9 0.00992 0.02664 -0.00001 0.14998 26 A10 -0.10834 -0.09548 -0.00001 0.15871 27 A11 0.04593 0.04794 0.00001 0.19267 28 A12 0.02028 0.00761 0.00005 0.22489 29 A13 -0.04613 -0.03499 0.00000 0.36026 30 A14 -0.00871 0.00774 0.00000 0.36030 31 A15 0.01817 0.00769 0.00000 0.36030 32 A16 -0.10833 -0.10519 0.00000 0.36054 33 A17 -0.00872 -0.00268 0.00000 0.36058 34 A18 -0.04609 -0.02902 0.00000 0.36058 35 A19 0.02031 0.01976 -0.00001 0.36108 36 A20 0.04592 0.04345 -0.00002 0.36189 37 A21 0.01819 0.00767 0.00000 0.36368 38 A22 0.00004 -0.04183 -0.00002 0.36994 39 A23 0.00990 0.01822 -0.00006 0.39436 40 A24 -0.00992 0.02469 0.00008 0.39931 41 A25 0.10802 0.09730 0.00010 0.42460 42 A26 0.00911 0.04573 -0.00022 0.48262 43 A27 0.04612 -0.00977 0.000001000.00000 44 A28 -0.02050 -0.02956 0.000001000.00000 45 A29 -0.04599 -0.02730 0.000001000.00000 46 A30 -0.01829 -0.01221 0.000001000.00000 47 D1 0.05480 0.07546 0.000001000.00000 48 D2 0.05254 0.05604 0.000001000.00000 49 D3 0.16632 0.12353 0.000001000.00000 50 D4 0.16407 0.10411 0.000001000.00000 51 D5 -0.01362 -0.03275 0.000001000.00000 52 D6 -0.01588 -0.05217 0.000001000.00000 53 D7 0.00003 0.01010 0.000001000.00000 54 D8 0.00074 0.01142 0.000001000.00000 55 D9 0.01188 0.01471 0.000001000.00000 56 D10 -0.01185 0.00726 0.000001000.00000 57 D11 -0.01115 0.00858 0.000001000.00000 58 D12 -0.00001 0.01186 0.000001000.00000 59 D13 -0.00068 0.00987 0.000001000.00000 60 D14 0.00002 0.01119 0.000001000.00000 61 D15 0.01116 0.01447 0.000001000.00000 62 D16 0.05435 0.00742 0.000001000.00000 63 D17 0.16601 0.09523 0.000001000.00000 64 D18 -0.01405 -0.03792 0.000001000.00000 65 D19 0.05259 0.02658 0.000001000.00000 66 D20 0.16425 0.11439 0.000001000.00000 67 D21 -0.01581 -0.01876 0.000001000.00000 68 D22 -0.00007 0.01785 0.000001000.00000 69 D23 0.00068 0.02028 0.000001000.00000 70 D24 0.01188 0.02409 0.000001000.00000 71 D25 -0.01198 0.01796 0.000001000.00000 72 D26 -0.01123 0.02040 0.000001000.00000 73 D27 -0.00003 0.02421 0.000001000.00000 74 D28 -0.00079 0.02346 0.000001000.00000 75 D29 -0.00004 0.02589 0.000001000.00000 76 D30 0.01116 0.02970 0.000001000.00000 77 D31 -0.05430 -0.02868 0.000001000.00000 78 D32 -0.05232 -0.03774 0.000001000.00000 79 D33 0.01402 0.03077 0.000001000.00000 80 D34 0.01601 0.02172 0.000001000.00000 81 D35 -0.16599 -0.11809 0.000001000.00000 82 D36 -0.16401 -0.12715 0.000001000.00000 83 D37 -0.05494 -0.08493 0.000001000.00000 84 D38 0.01354 0.01768 0.000001000.00000 85 D39 -0.16643 -0.12819 0.000001000.00000 86 D40 -0.05290 -0.07718 0.000001000.00000 87 D41 0.01558 0.02543 0.000001000.00000 88 D42 -0.16439 -0.12044 0.000001000.00000 RFO step: Lambda0=3.128160292D-07 Lambda=-9.38129344D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161491 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 2.61101 -0.00003 0.00000 -0.00065 -0.00065 2.61035 R2 4.04323 -0.00011 0.00000 -0.00034 -0.00034 4.04290 R3 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R4 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R5 2.61036 -0.00021 0.00000 -0.00020 -0.00020 2.61016 R6 2.03408 -0.00002 0.00000 -0.00007 -0.00007 2.03402 R7 4.04599 0.00017 0.00000 -0.00238 -0.00238 4.04362 R8 2.02944 -0.00001 0.00000 -0.00003 -0.00003 2.02941 R9 2.02995 0.00000 0.00000 0.00007 0.00007 2.03002 R10 2.61039 -0.00021 0.00000 -0.00011 -0.00011 2.61028 R11 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 R12 2.02943 -0.00001 0.00000 0.00003 0.00003 2.02946 R13 2.61088 0.00002 0.00000 -0.00046 -0.00046 2.61042 R14 2.03401 -0.00001 0.00000 0.00001 0.00001 2.03402 R15 2.03005 -0.00001 0.00000 0.00000 0.00000 2.03005 R16 2.02944 -0.00001 0.00000 -0.00002 -0.00002 2.02942 A1 1.80459 0.00003 0.00000 0.00023 0.00023 1.80482 A2 2.08765 -0.00001 0.00000 0.00016 0.00016 2.08781 A3 2.07484 -0.00002 0.00000 -0.00044 -0.00044 2.07439 A4 1.76403 0.00000 0.00000 0.00021 0.00021 1.76425 A5 1.59494 0.00003 0.00000 0.00012 0.00012 1.59506 A6 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00166 A7 2.12440 -0.00001 0.00000 -0.00078 -0.00078 2.12362 A8 2.04973 0.00000 0.00000 0.00026 0.00026 2.04998 A9 2.04976 0.00000 0.00000 0.00032 0.00032 2.05008 A10 1.80402 -0.00001 0.00000 0.00038 0.00037 1.80439 A11 2.08803 0.00000 0.00000 0.00033 0.00033 2.08836 A12 2.07535 -0.00003 0.00000 -0.00119 -0.00119 2.07416 A13 1.76311 0.00004 0.00000 0.00057 0.00057 1.76368 A14 1.59414 0.00003 0.00000 0.00120 0.00120 1.59535 A15 2.00196 0.00000 0.00000 -0.00025 -0.00026 2.00171 A16 1.80406 -0.00002 0.00000 0.00056 0.00056 1.80462 A17 1.59425 0.00001 0.00000 0.00055 0.00055 1.59480 A18 1.76321 0.00004 0.00000 0.00128 0.00128 1.76449 A19 2.07482 -0.00003 0.00000 -0.00011 -0.00011 2.07471 A20 2.08846 0.00000 0.00000 -0.00078 -0.00078 2.08767 A21 2.00191 0.00000 0.00000 -0.00030 -0.00030 2.00161 A22 2.12348 0.00000 0.00000 0.00044 0.00044 2.12391 A23 2.05031 0.00000 0.00000 -0.00044 -0.00044 2.04987 A24 2.05027 0.00000 0.00000 -0.00037 -0.00037 2.04990 A25 1.80447 0.00002 0.00000 -0.00003 -0.00003 1.80445 A26 1.59552 0.00001 0.00000 0.00025 0.00025 1.59577 A27 1.76335 0.00003 0.00000 0.00027 0.00027 1.76362 A28 2.07408 -0.00001 0.00000 0.00015 0.00015 2.07423 A29 2.08842 -0.00002 0.00000 -0.00031 -0.00031 2.08810 A30 2.00176 0.00000 0.00000 -0.00007 -0.00007 2.00169 D1 1.12961 0.00001 0.00000 -0.00087 -0.00087 1.12873 D2 -1.63946 0.00003 0.00000 -0.00033 -0.00033 -1.63979 D3 3.07128 0.00003 0.00000 -0.00037 -0.00037 3.07090 D4 0.30221 0.00005 0.00000 0.00017 0.00017 0.30238 D5 -0.60157 -0.00004 0.00000 -0.00101 -0.00101 -0.60258 D6 2.91255 -0.00002 0.00000 -0.00047 -0.00047 2.91208 D7 0.00116 -0.00001 0.00000 0.00136 0.00136 0.00253 D8 -2.09533 -0.00001 0.00000 0.00114 0.00114 -2.09419 D9 2.17194 -0.00001 0.00000 0.00112 0.00112 2.17306 D10 -2.16910 -0.00001 0.00000 0.00100 0.00100 -2.16809 D11 2.01760 -0.00001 0.00000 0.00078 0.00078 2.01838 D12 0.00168 -0.00001 0.00000 0.00076 0.00076 0.00244 D13 2.09830 -0.00002 0.00000 0.00098 0.00098 2.09928 D14 0.00180 -0.00002 0.00000 0.00075 0.00075 0.00256 D15 -2.01411 -0.00002 0.00000 0.00074 0.00074 -2.01338 D16 -1.12976 0.00000 0.00000 -0.00150 -0.00150 -1.13126 D17 -3.07006 -0.00004 0.00000 -0.00263 -0.00263 -3.07269 D18 0.60030 0.00002 0.00000 -0.00024 -0.00024 0.60006 D19 1.63930 -0.00001 0.00000 -0.00205 -0.00205 1.63725 D20 -0.30100 -0.00005 0.00000 -0.00319 -0.00319 -0.30418 D21 -2.91383 0.00000 0.00000 -0.00079 -0.00079 -2.91462 D22 -0.00026 0.00001 0.00000 0.00319 0.00319 0.00293 D23 2.09657 -0.00002 0.00000 0.00333 0.00333 2.09990 D24 -2.17085 -0.00001 0.00000 0.00329 0.00329 -2.16756 D25 2.16981 0.00002 0.00000 0.00395 0.00395 2.17375 D26 -2.01655 -0.00001 0.00000 0.00408 0.00408 -2.01247 D27 -0.00079 0.00001 0.00000 0.00405 0.00405 0.00326 D28 -2.09760 0.00003 0.00000 0.00403 0.00403 -2.09357 D29 -0.00077 0.00001 0.00000 0.00416 0.00416 0.00339 D30 2.01499 0.00002 0.00000 0.00413 0.00413 2.01912 D31 1.13067 -0.00003 0.00000 -0.00232 -0.00232 1.12835 D32 -1.63902 0.00000 0.00000 -0.00112 -0.00112 -1.64013 D33 -0.59936 -0.00003 0.00000 -0.00327 -0.00327 -0.60264 D34 2.91414 0.00000 0.00000 -0.00207 -0.00207 2.91206 D35 3.07133 0.00001 0.00000 -0.00071 -0.00071 3.07062 D36 0.30164 0.00004 0.00000 0.00049 0.00049 0.30213 D37 -1.13132 0.00001 0.00000 0.00032 0.00032 -1.13100 D38 0.60023 0.00003 0.00000 0.00064 0.00064 0.60087 D39 -3.07242 -0.00003 0.00000 0.00014 0.00014 -3.07228 D40 1.63837 -0.00002 0.00000 -0.00090 -0.00090 1.63747 D41 -2.91327 0.00000 0.00000 -0.00057 -0.00057 -2.91384 D42 -0.30273 -0.00006 0.00000 -0.00107 -0.00107 -0.30380 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=-3.126028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624326 -2.708829 -0.050349 2 6 0 -1.374049 -1.550609 -0.117741 3 6 0 -0.836942 -0.364803 -0.579467 4 6 0 0.660816 0.100524 0.876174 5 6 0 0.574185 -0.948164 1.771019 6 6 0 0.876819 -2.244336 1.401505 7 1 0 -1.055100 -3.596033 0.374664 8 1 0 -2.250126 -1.489625 0.504602 9 1 0 -0.052224 -0.812122 2.635688 10 1 0 1.659574 -2.409511 0.684543 11 1 0 0.736977 -3.043568 2.105057 12 1 0 0.121426 -2.888129 -0.802467 13 1 0 -1.429484 0.530609 -0.558630 14 1 0 -0.102685 -0.398835 -1.362855 15 1 0 1.431072 0.081383 0.127652 16 1 0 0.355149 1.084164 1.180115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381340 0.000000 3 C 2.412390 1.381235 0.000000 4 C 3.225290 2.802639 2.139789 0.000000 5 C 2.802454 2.779563 2.802922 1.381303 0.000000 6 C 2.139408 2.802815 3.223952 2.412674 1.381372 7 H 1.073934 2.127899 3.376212 4.106144 3.408165 8 H 2.106574 1.076355 2.106542 3.337697 3.142248 9 H 3.337603 3.142285 3.339625 2.106475 1.076359 10 H 2.417820 3.253343 3.465709 2.708231 2.119914 11 H 2.571181 3.409721 4.106053 3.376577 2.128098 12 H 1.074232 2.119966 2.708389 3.469989 3.254425 13 H 3.376476 2.128127 1.073920 2.571574 3.410091 14 H 2.707554 2.119731 1.074239 2.417756 3.252857 15 H 3.470104 3.254584 2.417226 1.074219 2.120113 16 H 4.106118 3.408311 2.572297 1.073946 2.127793 6 7 8 9 10 6 C 0.000000 7 H 2.571731 0.000000 8 H 3.339432 2.425268 0.000000 9 H 2.106553 3.723997 3.135492 0.000000 10 H 1.074254 2.978811 4.020488 3.047765 0.000000 11 H 1.073925 2.551670 3.728134 2.425647 1.808611 12 H 2.417143 1.808585 3.047704 4.020058 2.192299 13 H 4.106273 4.247397 2.425956 3.728731 4.442079 14 H 3.465109 3.761402 3.047740 4.020161 3.367523 15 H 2.709034 4.445836 4.020121 3.047747 2.562595 16 H 3.376398 4.953968 3.723998 2.424983 3.762031 11 12 13 14 15 11 H 0.000000 12 H 2.976031 0.000000 13 H 4.956161 3.761987 0.000000 14 H 4.441403 2.561414 1.808602 0.000000 15 H 3.762608 3.376136 2.975830 2.191946 0.000000 16 H 4.247291 4.445713 2.552365 2.979193 1.808552 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 1.071564 1.205011 -0.177048 2 6 0 1.389765 -0.002334 0.413857 3 6 0 1.068064 -1.207376 -0.179600 4 6 0 -1.071722 -1.205139 -0.177007 5 6 0 -1.389794 0.002302 0.413682 6 6 0 -1.067842 1.207530 -0.179581 7 1 0 1.278485 2.121477 0.343152 8 1 0 1.567641 -0.003683 1.475412 9 1 0 -1.567843 0.003693 1.475212 10 1 0 -1.093308 1.280930 -1.251022 11 1 0 -1.273176 2.125853 0.337948 12 1 0 1.098989 1.281085 -1.248232 13 1 0 1.273590 -2.125913 0.337460 14 1 0 1.093061 -1.280320 -1.251068 15 1 0 -1.098883 -1.281657 -1.248153 16 1 0 -1.278765 -2.121431 0.343475 --------------------------------------------------------------------- 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 228.8502938359 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 0.000106676 -0.000163803 0.000032503 2 6 -0.000145035 0.000040425 0.000013056 3 6 -0.000033006 0.000106518 -0.000088063 4 6 0.000059189 0.000118919 0.000003224 5 6 -0.000010218 0.000029628 0.000113307 6 6 0.000002262 -0.000105880 -0.000018691 7 1 0.000004101 -0.000024471 -0.000028287 8 1 0.000009139 0.000019726 0.000030974 9 1 -0.000044478 -0.000014801 -0.000014425 10 1 -0.000007349 -0.000015599 -0.000009141 11 1 0.000021291 -0.000004265 0.000012630 12 1 0.000019342 -0.000003881 0.000003635 13 1 -0.000007893 0.000006019 0.000003212 14 1 0.000010683 0.000019912 -0.000006615 15 1 -0.000003868 -0.000022343 -0.000026142 16 1 0.000019163 0.000013896 -0.000021176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163803 RMS 0.000053009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224005 RMS 0.000036718 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 R1 R5 R13 1 0.62918 -0.52093 0.18009 -0.17917 0.17381 R10 D39 D3 D42 D36 1 -0.16777 -0.13120 0.12448 -0.12197 -0.11966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06457 0.18009 0.00006 -0.19923 2 R2 -0.57945 -0.52093 -0.00003 0.00287 3 R3 0.00418 -0.00202 0.00001 0.00940 4 R4 0.00347 -0.00203 0.00005 0.01589 5 R5 -0.06453 -0.17917 0.00001 0.02061 6 R6 0.00000 0.02230 -0.00002 0.02279 7 R7 0.57951 0.62918 0.00000 0.04138 8 R8 -0.00417 -0.00401 0.00000 0.04977 9 R9 -0.00346 -0.00188 0.00000 0.05303 10 R10 -0.06458 -0.16777 0.00000 0.06099 11 R11 -0.00346 -0.00218 0.00000 0.06311 12 R12 -0.00417 -0.00359 -0.00001 0.06362 13 R13 0.06455 0.17381 0.00000 0.06563 14 R14 0.00000 0.01812 0.00001 0.06662 15 R15 0.00347 -0.00183 -0.00002 0.07163 16 R16 0.00417 -0.00122 -0.00003 0.07455 17 A1 0.10820 0.08754 -0.00001 0.07903 18 A2 -0.04609 -0.02792 0.00000 0.08285 19 A3 -0.02051 -0.02871 -0.00001 0.08312 20 A4 0.04615 -0.00519 0.00000 0.08675 21 A5 0.00890 0.05214 0.00001 0.09894 22 A6 -0.01832 -0.01279 0.00001 0.10356 23 A7 -0.00015 -0.04810 0.00004 0.11143 24 A8 -0.00980 0.02598 0.00001 0.14983 25 A9 0.00999 0.02818 -0.00001 0.14991 26 A10 -0.10822 -0.09949 -0.00001 0.15874 27 A11 0.04609 0.05218 0.00000 0.19267 28 A12 0.02042 0.00430 0.00000 0.22545 29 A13 -0.04611 -0.03225 0.00000 0.36026 30 A14 -0.00892 0.00628 -0.00001 0.36030 31 A15 0.01829 0.00830 0.00000 0.36030 32 A16 -0.10825 -0.10942 -0.00001 0.36054 33 A17 -0.00882 -0.00656 0.00000 0.36058 34 A18 -0.04616 -0.02430 0.00000 0.36058 35 A19 0.02047 0.01928 0.00000 0.36109 36 A20 0.04610 0.04524 0.00003 0.36197 37 A21 0.01830 0.00838 0.00000 0.36367 38 A22 0.00015 -0.03938 0.00002 0.37005 39 A23 0.00980 0.01743 0.00004 0.39451 40 A24 -0.00998 0.02359 0.00006 0.39909 41 A25 0.10818 0.09256 -0.00004 0.42445 42 A26 0.00894 0.04407 0.00031 0.48973 43 A27 0.04615 -0.01246 0.000001000.00000 44 A28 -0.02046 -0.02770 0.000001000.00000 45 A29 -0.04610 -0.02591 0.000001000.00000 46 A30 -0.01832 -0.01078 0.000001000.00000 47 D1 0.05463 0.08272 0.000001000.00000 48 D2 0.05247 0.05783 0.000001000.00000 49 D3 0.16618 0.12448 0.000001000.00000 50 D4 0.16402 0.09959 0.000001000.00000 51 D5 -0.01374 -0.02200 0.000001000.00000 52 D6 -0.01589 -0.04689 0.000001000.00000 53 D7 0.00016 0.01289 0.000001000.00000 54 D8 0.00081 0.01351 0.000001000.00000 55 D9 0.01198 0.01602 0.000001000.00000 56 D10 -0.01183 0.01083 0.000001000.00000 57 D11 -0.01118 0.01145 0.000001000.00000 58 D12 0.00000 0.01396 0.000001000.00000 59 D13 -0.00062 0.01267 0.000001000.00000 60 D14 0.00003 0.01328 0.000001000.00000 61 D15 0.01121 0.01579 0.000001000.00000 62 D16 0.05458 -0.00405 0.000001000.00000 63 D17 0.16616 0.08121 0.000001000.00000 64 D18 -0.01382 -0.05450 0.000001000.00000 65 D19 0.05272 0.02039 0.000001000.00000 66 D20 0.16429 0.10566 0.000001000.00000 67 D21 -0.01568 -0.03006 0.000001000.00000 68 D22 -0.00014 0.02385 0.000001000.00000 69 D23 0.00064 0.02385 0.000001000.00000 70 D24 0.01186 0.02803 0.000001000.00000 71 D25 -0.01200 0.02805 0.000001000.00000 72 D26 -0.01121 0.02805 0.000001000.00000 73 D27 0.00000 0.03223 0.000001000.00000 74 D28 -0.00082 0.03412 0.000001000.00000 75 D29 -0.00003 0.03412 0.000001000.00000 76 D30 0.01119 0.03830 0.000001000.00000 77 D31 -0.05453 -0.02359 0.000001000.00000 78 D32 -0.05242 -0.03408 0.000001000.00000 79 D33 0.01383 0.04317 0.000001000.00000 80 D34 0.01594 0.03268 0.000001000.00000 81 D35 -0.16610 -0.10917 0.000001000.00000 82 D36 -0.16399 -0.11966 0.000001000.00000 83 D37 -0.05466 -0.09401 0.000001000.00000 84 D38 0.01375 0.00444 0.000001000.00000 85 D39 -0.16621 -0.13120 0.000001000.00000 86 D40 -0.05275 -0.08477 0.000001000.00000 87 D41 0.01566 0.01368 0.000001000.00000 88 D42 -0.16430 -0.12197 0.000001000.00000 RFO step: Lambda0=1.826049342D-08 Lambda=-7.98487581D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139430 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 2.61035 0.00022 0.00000 0.00035 0.00035 2.61071 R2 4.04290 -0.00001 0.00000 0.00047 0.00047 4.04336 R3 2.02944 0.00001 0.00000 0.00001 0.00001 2.02945 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 R5 2.61016 0.00014 0.00000 0.00021 0.00021 2.61036 R6 2.03402 0.00001 0.00000 0.00004 0.00004 2.03406 R7 4.04362 0.00006 0.00000 0.00112 0.00112 4.04474 R8 2.02941 0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.03002 0.00001 0.00000 -0.00003 -0.00003 2.02999 R10 2.61028 0.00014 0.00000 0.00010 0.00010 2.61039 R11 2.02998 0.00002 0.00000 0.00001 0.00001 2.02999 R12 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R13 2.61042 0.00013 0.00000 0.00028 0.00028 2.61069 R14 2.03402 0.00001 0.00000 0.00001 0.00001 2.03403 R15 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02942 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80482 -0.00001 0.00000 -0.00025 -0.00025 1.80457 A2 2.08781 0.00001 0.00000 0.00006 0.00006 2.08787 A3 2.07439 0.00001 0.00000 0.00015 0.00015 2.07454 A4 1.76425 0.00001 0.00000 -0.00033 -0.00033 1.76392 A5 1.59506 0.00000 0.00000 0.00015 0.00015 1.59522 A6 2.00166 -0.00001 0.00000 0.00002 0.00002 2.00168 A7 2.12362 0.00002 0.00000 0.00036 0.00036 2.12398 A8 2.04998 0.00000 0.00000 -0.00016 -0.00016 2.04982 A9 2.05008 -0.00002 0.00000 -0.00019 -0.00019 2.04989 A10 1.80439 -0.00002 0.00000 -0.00014 -0.00015 1.80424 A11 2.08836 0.00001 0.00000 -0.00022 -0.00022 2.08814 A12 2.07416 0.00000 0.00000 0.00058 0.00057 2.07473 A13 1.76368 0.00001 0.00000 -0.00001 -0.00001 1.76367 A14 1.59535 0.00000 0.00000 -0.00069 -0.00069 1.59466 A15 2.00171 -0.00001 0.00000 0.00008 0.00008 2.00179 A16 1.80462 0.00000 0.00000 -0.00032 -0.00032 1.80430 A17 1.59480 0.00000 0.00000 -0.00016 -0.00015 1.59465 A18 1.76449 -0.00001 0.00000 -0.00067 -0.00067 1.76382 A19 2.07471 0.00000 0.00000 -0.00008 -0.00008 2.07462 A20 2.08767 0.00001 0.00000 0.00051 0.00051 2.08818 A21 2.00161 0.00000 0.00000 0.00014 0.00014 2.00175 A22 2.12391 0.00002 0.00000 -0.00021 -0.00021 2.12370 A23 2.04987 -0.00001 0.00000 0.00018 0.00018 2.05005 A24 2.04990 -0.00002 0.00000 0.00010 0.00010 2.05000 A25 1.80445 0.00001 0.00000 0.00001 0.00001 1.80446 A26 1.59577 -0.00001 0.00000 -0.00021 -0.00021 1.59555 A27 1.76362 0.00001 0.00000 -0.00005 -0.00005 1.76357 A28 2.07423 0.00000 0.00000 0.00004 0.00004 2.07427 A29 2.08810 0.00000 0.00000 0.00006 0.00006 2.08817 A30 2.00169 -0.00001 0.00000 0.00002 0.00002 2.00171 D1 1.12873 0.00001 0.00000 0.00102 0.00102 1.12975 D2 -1.63979 0.00002 0.00000 0.00105 0.00105 -1.63875 D3 3.07090 0.00001 0.00000 0.00046 0.00046 3.07136 D4 0.30238 0.00002 0.00000 0.00049 0.00049 0.30287 D5 -0.60258 0.00001 0.00000 0.00094 0.00094 -0.60164 D6 2.91208 0.00002 0.00000 0.00097 0.00097 2.91304 D7 0.00253 -0.00001 0.00000 -0.00173 -0.00173 0.00080 D8 -2.09419 -0.00001 0.00000 -0.00171 -0.00171 -2.09590 D9 2.17306 0.00000 0.00000 -0.00167 -0.00167 2.17139 D10 -2.16809 -0.00001 0.00000 -0.00155 -0.00155 -2.16964 D11 2.01838 -0.00001 0.00000 -0.00153 -0.00153 2.01684 D12 0.00244 -0.00001 0.00000 -0.00150 -0.00150 0.00094 D13 2.09928 0.00000 0.00000 -0.00157 -0.00157 2.09771 D14 0.00256 0.00000 0.00000 -0.00155 -0.00155 0.00101 D15 -2.01338 0.00001 0.00000 -0.00151 -0.00151 -2.01489 D16 -1.13126 0.00001 0.00000 0.00108 0.00108 -1.13018 D17 -3.07269 0.00001 0.00000 0.00130 0.00130 -3.07139 D18 0.60006 0.00000 0.00000 0.00037 0.00037 0.60043 D19 1.63725 0.00000 0.00000 0.00106 0.00106 1.63831 D20 -0.30418 0.00000 0.00000 0.00127 0.00127 -0.30291 D21 -2.91462 -0.00001 0.00000 0.00035 0.00035 -2.91428 D22 0.00293 -0.00001 0.00000 -0.00257 -0.00257 0.00037 D23 2.09990 -0.00001 0.00000 -0.00275 -0.00275 2.09715 D24 -2.16756 -0.00002 0.00000 -0.00272 -0.00272 -2.17028 D25 2.17375 0.00000 0.00000 -0.00287 -0.00287 2.17089 D26 -2.01247 0.00000 0.00000 -0.00305 -0.00305 -2.01552 D27 0.00326 -0.00001 0.00000 -0.00302 -0.00302 0.00024 D28 -2.09357 -0.00001 0.00000 -0.00294 -0.00294 -2.09652 D29 0.00339 -0.00001 0.00000 -0.00313 -0.00313 0.00026 D30 2.01912 -0.00002 0.00000 -0.00309 -0.00309 2.01603 D31 1.12835 0.00001 0.00000 0.00170 0.00170 1.13005 D32 -1.64013 0.00002 0.00000 0.00147 0.00147 -1.63866 D33 -0.60264 0.00002 0.00000 0.00210 0.00210 -0.60054 D34 2.91206 0.00002 0.00000 0.00188 0.00188 2.91394 D35 3.07062 0.00000 0.00000 0.00088 0.00088 3.07149 D36 0.30213 0.00001 0.00000 0.00065 0.00065 0.30279 D37 -1.13100 0.00000 0.00000 0.00029 0.00029 -1.13071 D38 0.60087 -0.00001 0.00000 0.00006 0.00006 0.60093 D39 -3.07228 -0.00002 0.00000 0.00032 0.00032 -3.07196 D40 1.63747 0.00000 0.00000 0.00053 0.00053 1.63800 D41 -2.91384 -0.00001 0.00000 0.00030 0.00030 -2.91354 D42 -0.30380 -0.00002 0.00000 0.00056 0.00056 -0.30325 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=-3.901128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623579 -2.708915 -0.051061 2 6 0 -1.373981 -1.550874 -0.117816 3 6 0 -0.837943 -0.364303 -0.579145 4 6 0 0.661762 0.100221 0.875621 5 6 0 0.573912 -0.947879 1.771118 6 6 0 0.876377 -2.244473 1.402401 7 1 0 -1.053918 -3.596653 0.373295 8 1 0 -2.249911 -1.490714 0.504850 9 1 0 -0.052954 -0.811087 2.635341 10 1 0 1.659674 -2.410320 0.686192 11 1 0 0.735402 -3.043418 2.106065 12 1 0 0.122732 -2.887272 -0.802865 13 1 0 -1.430981 0.530750 -0.556463 14 1 0 -0.104129 -0.396700 -1.362995 15 1 0 1.431447 0.079220 0.126556 16 1 0 0.357170 1.084534 1.178415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.412889 1.381344 0.000000 4 C 3.225227 2.803084 2.140384 0.000000 5 C 2.802779 2.779561 2.803147 1.381357 0.000000 6 C 2.139655 2.802899 3.224973 2.412705 1.381518 7 H 1.073940 2.128108 3.376666 4.106430 3.408775 8 H 2.106658 1.076376 2.106538 3.338621 3.141987 9 H 3.338281 3.142017 3.338974 2.106636 1.076362 10 H 2.417839 3.253942 3.467759 2.708234 2.120066 11 H 2.571364 3.409227 4.106510 3.376667 2.128274 12 H 1.074244 2.120236 2.708934 3.468860 3.254259 13 H 3.376797 2.128102 1.073931 2.572118 3.409336 14 H 2.708752 2.120168 1.074222 2.417628 3.253645 15 H 3.468195 3.253821 2.417614 1.074223 2.120114 16 H 4.106548 3.409175 2.572244 1.073933 2.128140 6 7 8 9 10 6 C 0.000000 7 H 2.571670 0.000000 8 H 3.338776 2.425425 0.000000 9 H 2.106749 3.725341 3.134886 0.000000 10 H 1.074252 2.978065 4.020376 3.047921 0.000000 11 H 1.073933 2.551515 3.726510 2.425889 1.808627 12 H 2.417513 1.808612 3.047939 4.020283 2.192479 13 H 4.106447 4.247597 2.425562 3.726540 4.443673 14 H 3.467430 3.762512 3.047965 4.020078 3.371177 15 H 2.708400 4.444093 4.019975 3.047966 2.561853 16 H 3.376689 4.955088 3.725918 2.425740 3.762022 11 12 13 14 15 11 H 0.000000 12 H 2.976848 0.000000 13 H 4.955496 3.762660 0.000000 14 H 4.443457 2.562842 1.808644 0.000000 15 H 3.762155 3.372927 2.977228 2.191633 0.000000 16 H 4.247774 4.444736 2.552246 2.977519 1.808628 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 1.070147 1.206247 -0.178072 2 6 0 1.389829 -0.000478 0.413737 3 6 0 1.069839 -1.206642 -0.178620 4 6 0 -1.070545 -1.206123 -0.178093 5 6 0 -1.389732 0.000409 0.413976 6 6 0 -1.069508 1.206582 -0.178642 7 1 0 1.276264 2.123363 0.341314 8 1 0 1.567563 -0.000742 1.475338 9 1 0 -1.567323 0.000722 1.475586 10 1 0 -1.095805 1.280823 -1.250003 11 1 0 -1.275251 2.124308 0.339798 12 1 0 1.096674 1.281561 -1.249344 13 1 0 1.275600 -2.124234 0.340045 14 1 0 1.095190 -1.281281 -1.249946 15 1 0 -1.096444 -1.281030 -1.249388 16 1 0 -1.276645 -2.123466 0.340884 --------------------------------------------------------------------- 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 228.8318477062 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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 0.000098526 -0.000004155 0.000093235 2 6 -0.000028791 0.000056677 -0.000055042 3 6 -0.000082329 -0.000040574 -0.000010851 4 6 0.000022505 -0.000001351 0.000101497 5 6 0.000064633 0.000073736 -0.000007984 6 6 -0.000104474 -0.000061917 -0.000073969 7 1 -0.000006139 -0.000011575 -0.000036033 8 1 0.000019717 0.000010933 0.000018576 9 1 -0.000025459 -0.000003621 -0.000017485 10 1 0.000000904 -0.000007033 0.000003875 11 1 0.000033313 0.000012677 0.000020378 12 1 -0.000007622 0.000005313 -0.000010176 13 1 -0.000006938 -0.000005257 -0.000021576 14 1 -0.000004084 -0.000016505 -0.000012463 15 1 0.000011486 -0.000008141 0.000002594 16 1 0.000014750 0.000000795 0.000005425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104474 RMS 0.000041183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094495 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 R1 R13 R5 1 0.62003 -0.53662 0.18034 0.17560 -0.17551 R10 D3 D42 D4 D39 1 -0.16522 0.13362 -0.12823 0.12159 -0.11730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.18034 0.00014 -0.18268 2 R2 -0.57941 -0.53662 0.00000 0.00238 3 R3 0.00418 -0.00174 -0.00002 0.00820 4 R4 0.00347 -0.00176 -0.00002 0.01388 5 R5 -0.06455 -0.17551 -0.00002 0.01796 6 R6 0.00000 0.02339 0.00001 0.02167 7 R7 0.57956 0.62003 0.00000 0.04136 8 R8 -0.00417 -0.00362 -0.00002 0.04784 9 R9 -0.00346 -0.00227 -0.00001 0.05297 10 R10 -0.06455 -0.16522 0.00003 0.05867 11 R11 -0.00346 -0.00264 0.00001 0.06307 12 R12 -0.00417 -0.00302 0.00001 0.06336 13 R13 0.06455 0.17560 -0.00001 0.06519 14 R14 0.00000 0.01903 -0.00001 0.06641 15 R15 0.00347 -0.00171 0.00000 0.07193 16 R16 0.00417 -0.00061 0.00000 0.07473 17 A1 0.10818 0.08850 0.00000 0.07902 18 A2 -0.04608 -0.02247 -0.00002 0.08278 19 A3 -0.02046 -0.03465 0.00000 0.08285 20 A4 0.04618 -0.01320 0.00001 0.08667 21 A5 0.00888 0.06462 0.00001 0.09895 22 A6 -0.01830 -0.01514 0.00001 0.10328 23 A7 -0.00002 -0.05737 0.00005 0.10698 24 A8 -0.00985 0.02830 0.00000 0.14983 25 A9 0.00992 0.03063 0.00000 0.14992 26 A10 -0.10825 -0.09775 -0.00001 0.15868 27 A11 0.04602 0.05564 0.00000 0.19264 28 A12 0.02037 -0.00393 0.00002 0.22547 29 A13 -0.04612 -0.02340 0.00000 0.36026 30 A14 -0.00886 0.01437 0.00000 0.36030 31 A15 0.01824 0.00311 0.00000 0.36030 32 A16 -0.10827 -0.11025 0.00000 0.36053 33 A17 -0.00880 0.00461 0.00000 0.36058 34 A18 -0.04613 -0.01942 0.00000 0.36058 35 A19 0.02038 0.01717 0.00000 0.36111 36 A20 0.04603 0.04440 0.00000 0.36208 37 A21 0.01825 0.00351 0.00000 0.36367 38 A22 0.00003 -0.03886 0.00000 0.37005 39 A23 0.00987 0.01391 -0.00002 0.39457 40 A24 -0.00992 0.02016 0.00004 0.39804 41 A25 0.10812 0.09545 0.00002 0.42422 42 A26 0.00901 0.04985 -0.00001 0.49463 43 A27 0.04613 -0.01123 0.000001000.00000 44 A28 -0.02049 -0.02420 0.000001000.00000 45 A29 -0.04604 -0.03075 0.000001000.00000 46 A30 -0.01830 -0.01426 0.000001000.00000 47 D1 0.05465 0.09858 0.000001000.00000 48 D2 0.05248 0.08655 0.000001000.00000 49 D3 0.16622 0.13362 0.000001000.00000 50 D4 0.16404 0.12159 0.000001000.00000 51 D5 -0.01372 -0.01961 0.000001000.00000 52 D6 -0.01590 -0.03164 0.000001000.00000 53 D7 0.00005 -0.01430 0.000001000.00000 54 D8 0.00075 -0.01945 0.000001000.00000 55 D9 0.01191 -0.01484 0.000001000.00000 56 D10 -0.01185 -0.01931 0.000001000.00000 57 D11 -0.01116 -0.02446 0.000001000.00000 58 D12 0.00001 -0.01985 0.000001000.00000 59 D13 -0.00066 -0.01694 0.000001000.00000 60 D14 0.00003 -0.02209 0.000001000.00000 61 D15 0.01120 -0.01748 0.000001000.00000 62 D16 0.05453 -0.00069 0.000001000.00000 63 D17 0.16612 0.07066 0.000001000.00000 64 D18 -0.01389 -0.04325 0.000001000.00000 65 D19 0.05269 0.01086 0.000001000.00000 66 D20 0.16427 0.08222 0.000001000.00000 67 D21 -0.01573 -0.03169 0.000001000.00000 68 D22 -0.00006 0.01149 0.000001000.00000 69 D23 0.00068 0.01243 0.000001000.00000 70 D24 0.01189 0.01475 0.000001000.00000 71 D25 -0.01197 0.02395 0.000001000.00000 72 D26 -0.01122 0.02489 0.000001000.00000 73 D27 -0.00002 0.02722 0.000001000.00000 74 D28 -0.00078 0.02762 0.000001000.00000 75 D29 -0.00004 0.02856 0.000001000.00000 76 D30 0.01116 0.03088 0.000001000.00000 77 D31 -0.05445 -0.02107 0.000001000.00000 78 D32 -0.05238 -0.01140 0.000001000.00000 79 D33 0.01389 0.03358 0.000001000.00000 80 D34 0.01596 0.04325 0.000001000.00000 81 D35 -0.16608 -0.10161 0.000001000.00000 82 D36 -0.16401 -0.09194 0.000001000.00000 83 D37 -0.05477 -0.07884 0.000001000.00000 84 D38 0.01368 0.02936 0.000001000.00000 85 D39 -0.16629 -0.11730 0.000001000.00000 86 D40 -0.05281 -0.08977 0.000001000.00000 87 D41 0.01563 0.01842 0.000001000.00000 88 D42 -0.16433 -0.12823 0.000001000.00000 RFO step: Lambda0=1.078327760D-07 Lambda=-1.42432191D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034538 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 2.61071 0.00004 0.00000 -0.00007 -0.00007 2.61064 R2 4.04336 -0.00006 0.00000 0.00034 0.00034 4.04370 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R5 2.61036 -0.00005 0.00000 0.00013 0.00013 2.61050 R6 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R7 4.04474 0.00009 0.00000 -0.00066 -0.00066 4.04408 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.02999 0.00001 0.00000 0.00004 0.00004 2.03002 R10 2.61039 -0.00005 0.00000 0.00011 0.00011 2.61050 R11 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61069 0.00004 0.00000 -0.00006 -0.00006 2.61063 R14 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80457 0.00001 0.00000 -0.00008 -0.00008 1.80449 A2 2.08787 0.00000 0.00000 0.00013 0.00013 2.08800 A3 2.07454 -0.00001 0.00000 -0.00010 -0.00010 2.07444 A4 1.76392 0.00001 0.00000 0.00000 0.00000 1.76392 A5 1.59522 0.00001 0.00000 0.00007 0.00007 1.59529 A6 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A7 2.12398 0.00000 0.00000 -0.00009 -0.00009 2.12388 A8 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 A9 2.04989 0.00000 0.00000 -0.00003 -0.00003 2.04986 A10 1.80424 -0.00001 0.00000 0.00016 0.00016 1.80440 A11 2.08814 0.00000 0.00000 -0.00005 -0.00005 2.08809 A12 2.07473 -0.00001 0.00000 -0.00023 -0.00023 2.07450 A13 1.76367 0.00002 0.00000 0.00038 0.00038 1.76406 A14 1.59466 0.00001 0.00000 0.00024 0.00024 1.59490 A15 2.00179 0.00000 0.00000 -0.00012 -0.00012 2.00167 A16 1.80430 -0.00001 0.00000 0.00012 0.00012 1.80441 A17 1.59465 0.00001 0.00000 0.00028 0.00028 1.59493 A18 1.76382 0.00001 0.00000 0.00023 0.00023 1.76405 A19 2.07462 -0.00001 0.00000 -0.00019 -0.00019 2.07443 A20 2.08818 0.00000 0.00000 -0.00004 -0.00004 2.08814 A21 2.00175 0.00000 0.00000 -0.00009 -0.00009 2.00166 A22 2.12370 0.00000 0.00000 0.00008 0.00008 2.12378 A23 2.05005 0.00000 0.00000 -0.00012 -0.00012 2.04993 A24 2.05000 0.00000 0.00000 -0.00013 -0.00013 2.04987 A25 1.80446 0.00001 0.00000 0.00000 0.00000 1.80446 A26 1.59555 0.00000 0.00000 -0.00017 -0.00017 1.59538 A27 1.76357 0.00002 0.00000 0.00027 0.00027 1.76384 A28 2.07427 0.00000 0.00000 0.00008 0.00008 2.07435 A29 2.08817 -0.00001 0.00000 -0.00008 -0.00008 2.08809 A30 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00166 D1 1.12975 0.00001 0.00000 0.00021 0.00021 1.12997 D2 -1.63875 0.00001 0.00000 0.00060 0.00060 -1.63815 D3 3.07136 0.00002 0.00000 0.00022 0.00022 3.07159 D4 0.30287 0.00003 0.00000 0.00061 0.00061 0.30347 D5 -0.60164 -0.00001 0.00000 0.00021 0.00021 -0.60143 D6 2.91304 0.00000 0.00000 0.00059 0.00059 2.91364 D7 0.00080 -0.00001 0.00000 -0.00063 -0.00063 0.00018 D8 -2.09590 0.00000 0.00000 -0.00066 -0.00066 -2.09656 D9 2.17139 0.00000 0.00000 -0.00060 -0.00060 2.17079 D10 -2.16964 -0.00001 0.00000 -0.00074 -0.00074 -2.17038 D11 2.01684 -0.00001 0.00000 -0.00078 -0.00078 2.01607 D12 0.00094 0.00000 0.00000 -0.00072 -0.00072 0.00023 D13 2.09771 -0.00001 0.00000 -0.00072 -0.00072 2.09699 D14 0.00101 -0.00001 0.00000 -0.00076 -0.00076 0.00025 D15 -2.01489 0.00000 0.00000 -0.00070 -0.00070 -2.01559 D16 -1.13018 0.00001 0.00000 0.00016 0.00016 -1.13002 D17 -3.07139 -0.00001 0.00000 -0.00040 -0.00040 -3.07180 D18 0.60043 0.00001 0.00000 0.00046 0.00046 0.60089 D19 1.63831 0.00000 0.00000 -0.00021 -0.00021 1.63809 D20 -0.30291 -0.00002 0.00000 -0.00078 -0.00078 -0.30369 D21 -2.91428 0.00000 0.00000 0.00009 0.00009 -2.91419 D22 0.00037 0.00000 0.00000 -0.00036 -0.00036 0.00000 D23 2.09715 -0.00001 0.00000 -0.00046 -0.00046 2.09668 D24 -2.17028 -0.00001 0.00000 -0.00046 -0.00046 -2.17074 D25 2.17089 0.00001 0.00000 -0.00020 -0.00020 2.17069 D26 -2.01552 0.00000 0.00000 -0.00030 -0.00030 -2.01582 D27 0.00024 0.00000 0.00000 -0.00030 -0.00030 -0.00006 D28 -2.09652 0.00001 0.00000 -0.00022 -0.00022 -2.09674 D29 0.00026 0.00000 0.00000 -0.00032 -0.00032 -0.00006 D30 2.01603 0.00001 0.00000 -0.00032 -0.00032 2.01571 D31 1.13005 -0.00001 0.00000 0.00006 0.00006 1.13011 D32 -1.63866 0.00000 0.00000 0.00061 0.00061 -1.63805 D33 -0.60054 -0.00001 0.00000 -0.00028 -0.00028 -0.60082 D34 2.91394 0.00000 0.00000 0.00027 0.00027 2.91422 D35 3.07149 0.00000 0.00000 0.00041 0.00041 3.07191 D36 0.30279 0.00001 0.00000 0.00097 0.00097 0.30376 D37 -1.13071 0.00000 0.00000 0.00050 0.00050 -1.13022 D38 0.60093 0.00001 0.00000 0.00032 0.00032 0.60124 D39 -3.07196 -0.00002 0.00000 0.00021 0.00021 -3.07176 D40 1.63800 -0.00001 0.00000 -0.00005 -0.00005 1.63795 D41 -2.91354 0.00000 0.00000 -0.00023 -0.00023 -2.91378 D42 -0.30325 -0.00003 0.00000 -0.00035 -0.00035 -0.30359 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=-1.729824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 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) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5089 1.3161 -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) 1.3814 1.5089 1.3162 -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 1.3161 1.5089 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 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) 103.3941 64.0919 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6261 121.8667 112.7354 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8627 121.8236 112.8461 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0649 98.0659 111.2 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3991 108.8633 112.3207 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6881 116.3095 107.7138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.695 124.8076 124.8103 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4462 119.6772 115.5031 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4501 115.5069 119.6789 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3756 100.0 64.105 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6419 112.7364 121.8666 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8733 112.8457 121.8239 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0511 111.201 98.0776 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3673 112.3193 108.8317 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6939 107.7137 116.3092 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3786 100.0 64.0919 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3664 112.3207 108.8633 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0592 111.2 98.0659 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8672 112.8461 121.8236 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6442 112.7354 121.8667 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.692 107.7138 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6792 124.8103 124.8076 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4593 115.5031 119.6772 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4564 119.6789 115.5069 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3878 64.105 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4186 108.8317 112.3193 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0452 98.0776 111.201 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.847 121.8239 112.8457 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6433 121.8666 112.7364 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6896 116.3092 107.7137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7301 95.8911 114.6734 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8932 -83.0149 -64.3066 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9763 179.0979 -127.1606 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.353 0.1918 53.8594 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4715 -1.0918 -4.8491 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9052 -179.9979 176.1708 -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) -120.0861 -116.9847 -119.9044 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4114 121.5906 119.2973 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3113 -121.5984 -119.2958 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5566 121.417 120.7998 -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) 120.1899 116.9705 119.9055 -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) -115.4447 -121.4387 -120.7973 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7544 -114.6983 -95.8761 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9778 127.1343 -179.1072 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4018 4.8225 1.0747 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8681 64.2486 83.0643 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3553 -53.9189 -0.1668 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9757 -176.2306 -179.9849 -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) 120.1576 119.9055 116.9705 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3476 -119.2958 -121.5984 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3826 119.2973 121.5906 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4809 -120.7973 -121.4387 -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) -120.1216 -119.9044 -116.9847 -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) 115.5097 120.7998 121.417 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7469 114.6734 95.8911 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8883 -64.3066 -83.0149 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4081 -4.8491 -1.0918 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9566 176.1708 -179.9979 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9837 -127.1606 179.0979 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3485 53.8594 0.1918 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7852 -95.8761 -114.6983 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4306 1.0747 4.8225 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0105 -179.1072 127.1343 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8506 83.0643 64.2486 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9336 -179.9849 -176.2306 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3747 -0.1668 -53.9189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623579 -2.708915 -0.051061 2 6 0 -1.373981 -1.550874 -0.117816 3 6 0 -0.837943 -0.364303 -0.579145 4 6 0 0.661762 0.100221 0.875621 5 6 0 0.573912 -0.947879 1.771118 6 6 0 0.876377 -2.244473 1.402401 7 1 0 -1.053918 -3.596653 0.373295 8 1 0 -2.249911 -1.490714 0.504850 9 1 0 -0.052954 -0.811087 2.635341 10 1 0 1.659674 -2.410320 0.686192 11 1 0 0.735402 -3.043418 2.106065 12 1 0 0.122732 -2.887272 -0.802865 13 1 0 -1.430981 0.530750 -0.556463 14 1 0 -0.104129 -0.396700 -1.362995 15 1 0 1.431447 0.079220 0.126556 16 1 0 0.357170 1.084534 1.178415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.412889 1.381344 0.000000 4 C 3.225227 2.803084 2.140384 0.000000 5 C 2.802779 2.779561 2.803147 1.381357 0.000000 6 C 2.139655 2.802899 3.224973 2.412705 1.381518 7 H 1.073940 2.128108 3.376666 4.106430 3.408775 8 H 2.106658 1.076376 2.106538 3.338621 3.141987 9 H 3.338281 3.142017 3.338974 2.106636 1.076362 10 H 2.417839 3.253942 3.467759 2.708234 2.120066 11 H 2.571364 3.409227 4.106510 3.376667 2.128274 12 H 1.074244 2.120236 2.708934 3.468860 3.254259 13 H 3.376797 2.128102 1.073931 2.572118 3.409336 14 H 2.708752 2.120168 1.074222 2.417628 3.253645 15 H 3.468195 3.253821 2.417614 1.074223 2.120114 16 H 4.106548 3.409175 2.572244 1.073933 2.128140 6 7 8 9 10 6 C 0.000000 7 H 2.571670 0.000000 8 H 3.338776 2.425425 0.000000 9 H 2.106749 3.725341 3.134886 0.000000 10 H 1.074252 2.978065 4.020376 3.047921 0.000000 11 H 1.073933 2.551515 3.726510 2.425889 1.808627 12 H 2.417513 1.808612 3.047939 4.020283 2.192479 13 H 4.106447 4.247597 2.425562 3.726540 4.443673 14 H 3.467430 3.762512 3.047965 4.020078 3.371177 15 H 2.708400 4.444093 4.019975 3.047966 2.561853 16 H 3.376689 4.955088 3.725918 2.425740 3.762022 11 12 13 14 15 11 H 0.000000 12 H 2.976848 0.000000 13 H 4.955496 3.762660 0.000000 14 H 4.443457 2.562842 1.808644 0.000000 15 H 3.762155 3.372927 2.977228 2.191633 0.000000 16 H 4.247774 4.444736 2.552246 2.977519 1.808628 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 1.070147 1.206247 -0.178072 2 6 0 1.389829 -0.000478 0.413737 3 6 0 1.069839 -1.206642 -0.178620 4 6 0 -1.070545 -1.206123 -0.178093 5 6 0 -1.389732 0.000409 0.413976 6 6 0 -1.069508 1.206582 -0.178642 7 1 0 1.276264 2.123363 0.341314 8 1 0 1.567563 -0.000742 1.475338 9 1 0 -1.567323 0.000722 1.475586 10 1 0 -1.095805 1.280823 -1.250003 11 1 0 -1.275251 2.124308 0.339798 12 1 0 1.096674 1.281561 -1.249344 13 1 0 1.275600 -2.124234 0.340045 14 1 0 1.095190 -1.281281 -1.249946 15 1 0 -1.096444 -1.281030 -1.249388 16 1 0 -1.276645 -2.123466 0.340884 --------------------------------------------------------------------- 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 5.342165 0.439007 -0.105767 -0.020019 -0.033018 0.081460 2 C 0.439007 5.281946 0.439460 -0.032965 -0.086030 -0.033016 3 C -0.105767 0.439460 5.342069 0.080875 -0.032961 -0.020020 4 C -0.020019 -0.032965 0.080875 5.342120 0.439459 -0.105829 5 C -0.033018 -0.086030 -0.032961 0.439459 5.281978 0.439002 6 C 0.081460 -0.033016 -0.020020 -0.105829 0.439002 5.342164 7 H 0.392452 -0.044245 0.003247 0.000121 0.000419 -0.009514 8 H -0.043469 0.407772 -0.043471 0.000471 -0.000294 0.000476 9 H 0.000475 -0.000295 0.000472 -0.043446 0.407758 -0.043445 10 H -0.016290 -0.000074 0.000333 0.000913 -0.054309 0.395192 11 H -0.009525 0.000419 0.000121 0.003247 -0.044215 0.392445 12 H 0.395176 -0.054270 0.000914 0.000331 -0.000075 -0.016295 13 H 0.003245 -0.044237 0.392461 -0.009480 0.000417 0.000121 14 H 0.000916 -0.054286 0.395208 -0.016281 -0.000077 0.000333 15 H 0.000332 -0.000077 -0.016278 0.395214 -0.054296 0.000913 16 H 0.000120 0.000417 -0.009475 0.392463 -0.044232 0.003246 7 8 9 10 11 12 1 C 0.392452 -0.043469 0.000475 -0.016290 -0.009525 0.395176 2 C -0.044245 0.407772 -0.000295 -0.000074 0.000419 -0.054270 3 C 0.003247 -0.043471 0.000472 0.000333 0.000121 0.000914 4 C 0.000121 0.000471 -0.043446 0.000913 0.003247 0.000331 5 C 0.000419 -0.000294 0.407758 -0.054309 -0.044215 -0.000075 6 C -0.009514 0.000476 -0.043445 0.395192 0.392445 -0.016295 7 H 0.468382 -0.002371 -0.000007 0.000228 -0.000081 -0.023478 8 H -0.002371 0.469732 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469672 0.002373 -0.002366 -0.000006 10 H 0.000228 -0.000006 0.002373 0.477419 -0.023475 -0.001576 11 H -0.000081 -0.000007 -0.002366 -0.023475 0.468331 0.000226 12 H -0.023478 0.002372 -0.000006 -0.001576 0.000226 0.477383 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002372 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000916 0.000332 0.000120 2 C -0.044237 -0.054286 -0.000077 0.000417 3 C 0.392461 0.395208 -0.016278 -0.009475 4 C -0.009480 -0.016281 0.395214 0.392463 5 C 0.000417 -0.000077 -0.054296 -0.044232 6 C 0.000121 0.000333 0.000913 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002368 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468317 -0.023479 0.000226 -0.000081 14 H -0.023479 0.477380 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477378 -0.023481 16 H -0.000081 0.000226 -0.023481 0.468320 Mulliken charges: 1 1 C -0.427260 2 C -0.219523 3 C -0.427187 4 C -0.427195 5 C -0.219527 6 C -0.427231 7 H 0.214940 8 H 0.208763 9 H 0.208784 10 H 0.217631 11 H 0.214973 12 H 0.217659 13 H 0.214958 14 H 0.217632 15 H 0.217640 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005339 2 C -0.010761 3 C 0.005402 4 C 0.005389 5 C -0.010743 6 C 0.005373 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= 2.288318477062D+02 E-N=-9.960094242033D+02 KE= 2.312136596487D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C6H10|LH2313|27-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |qts2_boat_opt_lh2313_restructured||0,1|C,-0.6235786767,-2.7089151788, -0.051060855|C,-1.3739805717,-1.5508741692,-0.1178155957|C,-0.83794317 63,-0.3643029361,-0.5791449019|C,0.6617624012,0.1002212679,0.875621340 1|C,0.5739119143,-0.9478791601,1.7711181707|C,0.8763765663,-2.24447250 25,1.4024009853|H,-1.0539175453,-3.5966532931,0.373294506|H,-2.2499113 146,-1.4907143342,0.5048497516|H,-0.0529535576,-0.8110873163,2.6353414 552|H,1.6596743339,-2.4103200235,0.6861917195|H,0.7354022084,-3.043417 9617,2.106065292|H,0.1227322576,-2.8872723457,-0.8028653065|H,-1.43098 05513,0.5307498666,-0.5564626633|H,-0.1041294522,-0.3967004167,-1.3629 95058|H,1.4314468676,0.0792204355,0.1265557916|H,0.3571697463,1.084534 1278,1.1784148783||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 |Quadrupole=-1.1219235,2.0416955,-0.9197719,-1.0087292,-3.0680166,-1.0 201843|PG=C01 [X(C6H10)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:30:43 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=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.chk" --------------------------------- qts2_boat_opt_lh2313_restructured --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6235786767,-2.7089151788,-0.051060855 C,0,-1.3739805717,-1.5508741692,-0.1178155957 C,0,-0.8379431763,-0.3643029361,-0.5791449019 C,0,0.6617624012,0.1002212679,0.8756213401 C,0,0.5739119143,-0.9478791601,1.7711181707 C,0,0.8763765663,-2.2444725025,1.4024009853 H,0,-1.0539175453,-3.5966532931,0.373294506 H,0,-2.2499113146,-1.4907143342,0.5048497516 H,0,-0.0529535576,-0.8110873163,2.6353414552 H,0,1.6596743339,-2.4103200235,0.6861917195 H,0,0.7354022084,-3.0434179617,2.106065292 H,0,0.1227322576,-2.8872723457,-0.8028653065 H,0,-1.4309805513,0.5307498666,-0.5564626633 H,0,-0.1041294522,-0.3967004167,-1.362995058 H,0,1.4314468676,0.0792204355,0.1265557916 H,0,0.3571697463,1.0845341278,1.1784148783 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) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 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) 1.3814 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) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3941 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6261 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8627 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0649 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3991 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6881 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.695 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4462 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4501 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3756 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6419 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8733 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0511 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3673 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6939 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3786 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3664 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0592 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8672 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6442 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.692 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6792 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4593 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4564 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3878 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4186 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0452 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.847 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6433 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6896 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7301 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8932 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9763 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.353 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4715 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9052 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.046 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.0861 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4114 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3113 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5566 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0541 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1899 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0578 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4447 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7544 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9778 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4018 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8681 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3553 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9757 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0211 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1576 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3476 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3826 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4809 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0139 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1216 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.015 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5097 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7469 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8883 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4081 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9566 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9837 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3485 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7852 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4306 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0105 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8506 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9336 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3747 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 -0.623579 -2.708915 -0.051061 2 6 0 -1.373981 -1.550874 -0.117816 3 6 0 -0.837943 -0.364303 -0.579145 4 6 0 0.661762 0.100221 0.875621 5 6 0 0.573912 -0.947879 1.771118 6 6 0 0.876377 -2.244473 1.402401 7 1 0 -1.053918 -3.596653 0.373295 8 1 0 -2.249911 -1.490714 0.504850 9 1 0 -0.052954 -0.811087 2.635341 10 1 0 1.659674 -2.410320 0.686192 11 1 0 0.735402 -3.043418 2.106065 12 1 0 0.122732 -2.887272 -0.802865 13 1 0 -1.430981 0.530750 -0.556463 14 1 0 -0.104129 -0.396700 -1.362995 15 1 0 1.431447 0.079220 0.126556 16 1 0 0.357170 1.084534 1.178415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.412889 1.381344 0.000000 4 C 3.225227 2.803084 2.140384 0.000000 5 C 2.802779 2.779561 2.803147 1.381357 0.000000 6 C 2.139655 2.802899 3.224973 2.412705 1.381518 7 H 1.073940 2.128108 3.376666 4.106430 3.408775 8 H 2.106658 1.076376 2.106538 3.338621 3.141987 9 H 3.338281 3.142017 3.338974 2.106636 1.076362 10 H 2.417839 3.253942 3.467759 2.708234 2.120066 11 H 2.571364 3.409227 4.106510 3.376667 2.128274 12 H 1.074244 2.120236 2.708934 3.468860 3.254259 13 H 3.376797 2.128102 1.073931 2.572118 3.409336 14 H 2.708752 2.120168 1.074222 2.417628 3.253645 15 H 3.468195 3.253821 2.417614 1.074223 2.120114 16 H 4.106548 3.409175 2.572244 1.073933 2.128140 6 7 8 9 10 6 C 0.000000 7 H 2.571670 0.000000 8 H 3.338776 2.425425 0.000000 9 H 2.106749 3.725341 3.134886 0.000000 10 H 1.074252 2.978065 4.020376 3.047921 0.000000 11 H 1.073933 2.551515 3.726510 2.425889 1.808627 12 H 2.417513 1.808612 3.047939 4.020283 2.192479 13 H 4.106447 4.247597 2.425562 3.726540 4.443673 14 H 3.467430 3.762512 3.047965 4.020078 3.371177 15 H 2.708400 4.444093 4.019975 3.047966 2.561853 16 H 3.376689 4.955088 3.725918 2.425740 3.762022 11 12 13 14 15 11 H 0.000000 12 H 2.976848 0.000000 13 H 4.955496 3.762660 0.000000 14 H 4.443457 2.562842 1.808644 0.000000 15 H 3.762155 3.372927 2.977228 2.191633 0.000000 16 H 4.247774 4.444736 2.552246 2.977519 1.808628 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 1.070147 1.206247 -0.178072 2 6 0 1.389829 -0.000478 0.413737 3 6 0 1.069839 -1.206642 -0.178620 4 6 0 -1.070545 -1.206123 -0.178093 5 6 0 -1.389732 0.000409 0.413976 6 6 0 -1.069508 1.206582 -0.178642 7 1 0 1.276264 2.123363 0.341314 8 1 0 1.567563 -0.000742 1.475338 9 1 0 -1.567323 0.000722 1.475586 10 1 0 -1.095805 1.280823 -1.250003 11 1 0 -1.275251 2.124308 0.339798 12 1 0 1.096674 1.281561 -1.249344 13 1 0 1.275600 -2.124234 0.340045 14 1 0 1.095190 -1.281281 -1.249946 15 1 0 -1.096444 -1.281030 -1.249388 16 1 0 -1.276645 -2.123466 0.340884 --------------------------------------------------------------------- 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 228.8318477062 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: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\qts2_boat_opt_lh2313_restructured.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= 1.33D-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 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-07. 27 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= 4.44D-16 Solved reduced A of dimension 297 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 5.342165 0.439007 -0.105767 -0.020019 -0.033018 0.081460 2 C 0.439007 5.281946 0.439460 -0.032965 -0.086030 -0.033016 3 C -0.105767 0.439460 5.342069 0.080875 -0.032961 -0.020020 4 C -0.020019 -0.032965 0.080875 5.342120 0.439459 -0.105829 5 C -0.033018 -0.086030 -0.032961 0.439459 5.281978 0.439002 6 C 0.081460 -0.033016 -0.020020 -0.105829 0.439002 5.342164 7 H 0.392452 -0.044245 0.003247 0.000121 0.000419 -0.009514 8 H -0.043469 0.407772 -0.043471 0.000471 -0.000294 0.000476 9 H 0.000475 -0.000295 0.000472 -0.043446 0.407758 -0.043445 10 H -0.016290 -0.000074 0.000333 0.000913 -0.054309 0.395192 11 H -0.009525 0.000419 0.000121 0.003247 -0.044215 0.392445 12 H 0.395176 -0.054270 0.000914 0.000331 -0.000075 -0.016295 13 H 0.003245 -0.044237 0.392461 -0.009480 0.000417 0.000121 14 H 0.000916 -0.054286 0.395208 -0.016281 -0.000077 0.000333 15 H 0.000332 -0.000077 -0.016278 0.395214 -0.054296 0.000913 16 H 0.000120 0.000417 -0.009475 0.392463 -0.044232 0.003246 7 8 9 10 11 12 1 C 0.392452 -0.043469 0.000475 -0.016290 -0.009525 0.395176 2 C -0.044245 0.407772 -0.000295 -0.000074 0.000419 -0.054270 3 C 0.003247 -0.043471 0.000472 0.000333 0.000121 0.000914 4 C 0.000121 0.000471 -0.043446 0.000913 0.003247 0.000331 5 C 0.000419 -0.000294 0.407758 -0.054309 -0.044215 -0.000075 6 C -0.009514 0.000476 -0.043445 0.395192 0.392445 -0.016295 7 H 0.468382 -0.002371 -0.000007 0.000228 -0.000081 -0.023478 8 H -0.002371 0.469732 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469672 0.002373 -0.002366 -0.000006 10 H 0.000228 -0.000006 0.002373 0.477419 -0.023475 -0.001576 11 H -0.000081 -0.000007 -0.002366 -0.023475 0.468331 0.000226 12 H -0.023478 0.002372 -0.000006 -0.001576 0.000226 0.477383 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002372 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000916 0.000332 0.000120 2 C -0.044237 -0.054286 -0.000077 0.000417 3 C 0.392461 0.395208 -0.016278 -0.009475 4 C -0.009480 -0.016281 0.395214 0.392463 5 C 0.000417 -0.000077 -0.054296 -0.044232 6 C 0.000121 0.000333 0.000913 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002372 -0.002368 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468317 -0.023479 0.000226 -0.000081 14 H -0.023479 0.477380 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477378 -0.023481 16 H -0.000081 0.000226 -0.023481 0.468320 Mulliken charges: 1 1 C -0.427260 2 C -0.219523 3 C -0.427187 4 C -0.427195 5 C -0.219527 6 C -0.427231 7 H 0.214940 8 H 0.208763 9 H 0.208784 10 H 0.217631 11 H 0.214973 12 H 0.217659 13 H 0.214958 14 H 0.217632 15 H 0.217640 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005339 2 C -0.010761 3 C 0.005402 4 C 0.005389 5 C -0.010743 6 C 0.005373 APT charges: 1 1 C 0.064403 2 C -0.168794 3 C 0.064249 4 C 0.064164 5 C -0.168797 6 C 0.064458 7 H 0.004821 8 H 0.022870 9 H 0.022910 10 H 0.003638 11 H 0.004889 12 H 0.003675 13 H 0.004999 14 H 0.003764 15 H 0.003770 16 H 0.004982 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072898 2 C -0.145925 3 C 0.073012 4 C 0.072916 5 C -0.145887 6 C 0.072986 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= 2.288318477062D+02 E-N=-9.960094242671D+02 KE= 2.312136596699D+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 -4.0535 -0.0007 -0.0006 -0.0005 1.7900 Low frequencies --- 2.7058 155.1964 382.0524 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2424191 1.1538414 0.3267534 Diagonal vibrational hyperpolarizability: -0.0167848 0.1065225 0.5246654 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 -0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.13 0.00 0.14 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.06 -0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.03 -0.04 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.09 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.03 -0.04 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.02 0.03 -0.19 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.44 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.49 0.00 0.15 10 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.19 -0.13 -0.05 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 0.01 -0.08 12 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.16 -0.27 -0.07 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.02 -0.03 -0.19 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.16 0.27 -0.07 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.19 0.13 -0.05 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 -0.01 -0.08 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 0.03 0.08 0.02 0.05 0.08 0.02 0.00 -0.03 -0.02 2 6 -0.05 0.00 -0.10 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.03 -0.08 0.02 0.05 -0.08 0.02 0.00 0.04 -0.01 4 6 0.00 0.09 -0.03 -0.05 -0.09 0.02 0.00 0.04 -0.01 5 6 -0.01 0.00 0.14 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.00 -0.09 -0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 7 1 -0.04 -0.04 0.25 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 -0.20 0.00 -0.07 -0.32 0.00 -0.04 -0.23 0.00 0.07 9 1 -0.06 0.00 0.12 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 0.06 -0.39 -0.06 -0.12 0.32 0.04 -0.22 0.08 -0.01 11 1 -0.03 0.04 -0.29 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 0.12 0.33 0.04 0.12 0.32 0.04 0.22 0.08 -0.01 13 1 -0.04 0.04 0.25 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 0.11 -0.33 0.04 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 0.06 0.39 -0.06 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 -0.03 -0.04 -0.29 0.01 0.03 0.25 0.38 0.03 0.12 10 11 12 A A A Frequencies -- 865.4174 872.1168 886.1917 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 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.01 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 0.29 0.06 0.05 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 16 1 -0.28 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 0.15 -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 0.16 -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 -0.17 -0.15 -0.05 -0.32 -0.27 0.35 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 -0.16 -0.15 -0.05 0.32 0.27 -0.36 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 -0.13 -0.05 0.10 0.11 -0.08 0.06 0.15 -0.07 0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 1 -0.14 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 -0.14 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 -0.19 -0.05 -0.06 -0.41 -0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.06 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 0.05 -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 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.01 0.17 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 -0.11 -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 -0.03 -0.20 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 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 1.7834 Raman Activ -- 9.3323 3.5356 20.7864 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 -0.31 -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 0.30 -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 -- 6.7285 0.0000 0.3942 Raman Activ -- 13.1703 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 0.05 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 -0.04 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 0.14 8 1 0.00 -0.10 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.10 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.02 -0.15 -0.03 -0.01 0.30 0.07 0.00 -0.01 0.21 11 1 -0.04 -0.11 0.19 -0.01 0.00 -0.20 0.05 -0.23 -0.13 12 1 -0.02 -0.15 -0.03 -0.01 -0.30 -0.08 0.00 0.01 -0.21 13 1 -0.01 0.17 0.41 0.01 0.00 -0.20 0.04 -0.21 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 0.20 -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 -0.03 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 0.04 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 -0.14 -0.09 0.03 0.17 0.10 8 1 0.01 0.00 0.03 0.11 0.00 0.65 0.07 0.00 0.39 9 1 0.01 0.00 -0.03 -0.11 0.00 0.64 0.07 0.00 -0.43 10 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 -0.02 0.34 11 1 0.05 -0.25 -0.15 0.03 -0.16 -0.09 0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 0.02 -0.35 13 1 -0.06 0.27 -0.16 -0.03 0.14 -0.08 0.03 -0.18 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.05 0.00 -0.02 -0.36 15 1 0.00 -0.02 -0.40 0.00 0.00 0.07 0.00 0.02 0.35 16 1 -0.06 -0.27 0.16 0.03 0.16 -0.09 0.03 0.17 -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 0.02 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -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 0.29 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 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 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 0.19 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 758.24419 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 0.000098527 -0.000004154 0.000093238 2 6 -0.000028792 0.000056677 -0.000055045 3 6 -0.000082329 -0.000040575 -0.000010850 4 6 0.000022505 -0.000001352 0.000101501 5 6 0.000064630 0.000073735 -0.000007984 6 6 -0.000104472 -0.000061916 -0.000073968 7 1 -0.000006139 -0.000011577 -0.000036033 8 1 0.000019717 0.000010933 0.000018576 9 1 -0.000025457 -0.000003621 -0.000017486 10 1 0.000000904 -0.000007034 0.000003874 11 1 0.000033313 0.000012677 0.000020378 12 1 -0.000007621 0.000005313 -0.000010177 13 1 -0.000006939 -0.000005257 -0.000021576 14 1 -0.000004083 -0.000016506 -0.000012464 15 1 0.000011486 -0.000008141 0.000002592 16 1 0.000014750 0.000000796 0.000005425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104472 RMS 0.000041183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094496 RMS 0.000017965 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 R13 R1 R10 1 0.55534 -0.55495 -0.15005 -0.15005 0.14989 R5 D6 D41 D21 D34 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)= 0.00045332 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 2.61071 0.00004 0.00000 -0.00016 -0.00016 2.61055 R2 4.04336 -0.00006 0.00000 0.00062 0.00062 4.04398 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61036 -0.00005 0.00000 0.00019 0.00019 2.61055 R6 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 4.04474 0.00009 0.00000 -0.00076 -0.00076 4.04398 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R10 2.61039 -0.00005 0.00000 0.00017 0.00017 2.61055 R11 2.02999 0.00001 0.00000 0.00005 0.00005 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61069 0.00004 0.00000 -0.00014 -0.00014 2.61055 R14 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80457 0.00001 0.00000 -0.00015 -0.00015 1.80442 A2 2.08787 0.00000 0.00000 0.00023 0.00023 2.08810 A3 2.07454 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A4 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A5 1.59522 0.00001 0.00000 -0.00009 -0.00009 1.59512 A6 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A7 2.12398 0.00000 0.00000 -0.00019 -0.00019 2.12379 A8 2.04982 0.00000 0.00000 0.00007 0.00007 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80424 -0.00001 0.00000 0.00017 0.00017 1.80442 A11 2.08814 0.00000 0.00000 -0.00005 -0.00005 2.08810 A12 2.07473 -0.00001 0.00000 -0.00034 -0.00034 2.07439 A13 1.76367 0.00002 0.00000 0.00039 0.00039 1.76406 A14 1.59466 0.00001 0.00000 0.00046 0.00046 1.59512 A15 2.00179 0.00000 0.00000 -0.00013 -0.00013 2.00165 A16 1.80430 -0.00001 0.00000 0.00012 0.00012 1.80442 A17 1.59465 0.00001 0.00000 0.00048 0.00048 1.59512 A18 1.76382 0.00001 0.00000 0.00024 0.00024 1.76406 A19 2.07462 -0.00001 0.00000 -0.00024 -0.00024 2.07439 A20 2.08818 0.00000 0.00000 -0.00009 -0.00009 2.08810 A21 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A22 2.12370 0.00000 0.00000 0.00009 0.00009 2.12379 A23 2.05005 0.00000 0.00000 -0.00016 -0.00016 2.04989 A24 2.05000 0.00000 0.00000 -0.00011 -0.00011 2.04989 A25 1.80446 0.00001 0.00000 -0.00004 -0.00004 1.80442 A26 1.59555 0.00000 0.00000 -0.00043 -0.00043 1.59512 A27 1.76357 0.00002 0.00000 0.00049 0.00049 1.76406 A28 2.07427 0.00000 0.00000 0.00011 0.00011 2.07439 A29 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.12975 0.00001 0.00000 0.00039 0.00039 1.13015 D2 -1.63875 0.00001 0.00000 0.00074 0.00074 -1.63800 D3 3.07136 0.00002 0.00000 0.00058 0.00058 3.07194 D4 0.30287 0.00003 0.00000 0.00092 0.00092 0.30379 D5 -0.60164 -0.00001 0.00000 0.00065 0.00065 -0.60100 D6 2.91304 0.00000 0.00000 0.00099 0.00099 2.91404 D7 0.00080 -0.00001 0.00000 -0.00080 -0.00080 0.00000 D8 -2.09590 0.00000 0.00000 -0.00079 -0.00079 -2.09669 D9 2.17139 0.00000 0.00000 -0.00069 -0.00069 2.17070 D10 -2.16964 -0.00001 0.00000 -0.00106 -0.00106 -2.17070 D11 2.01684 -0.00001 0.00000 -0.00105 -0.00105 2.01580 D12 0.00094 0.00000 0.00000 -0.00095 -0.00095 0.00000 D13 2.09771 -0.00001 0.00000 -0.00102 -0.00102 2.09669 D14 0.00101 -0.00001 0.00000 -0.00101 -0.00101 0.00000 D15 -2.01489 0.00000 0.00000 -0.00091 -0.00091 -2.01580 D16 -1.13018 0.00001 0.00000 0.00003 0.00003 -1.13015 D17 -3.07139 -0.00001 0.00000 -0.00055 -0.00055 -3.07194 D18 0.60043 0.00001 0.00000 0.00057 0.00057 0.60100 D19 1.63831 0.00000 0.00000 -0.00030 -0.00030 1.63801 D20 -0.30291 -0.00002 0.00000 -0.00088 -0.00088 -0.30379 D21 -2.91428 0.00000 0.00000 0.00024 0.00024 -2.91404 D22 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D23 2.09715 -0.00001 0.00000 -0.00046 -0.00046 2.09669 D24 -2.17028 -0.00001 0.00000 -0.00042 -0.00042 -2.17070 D25 2.17089 0.00001 0.00000 -0.00019 -0.00019 2.17070 D26 -2.01552 0.00000 0.00000 -0.00028 -0.00028 -2.01580 D27 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D28 -2.09652 0.00001 0.00000 -0.00017 -0.00017 -2.09669 D29 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D30 2.01603 0.00001 0.00000 -0.00023 -0.00023 2.01580 D31 1.13005 -0.00001 0.00000 0.00010 0.00010 1.13015 D32 -1.63866 0.00000 0.00000 0.00066 0.00066 -1.63800 D33 -0.60054 -0.00001 0.00000 -0.00046 -0.00046 -0.60100 D34 2.91394 0.00000 0.00000 0.00009 0.00009 2.91404 D35 3.07149 0.00000 0.00000 0.00045 0.00045 3.07194 D36 0.30279 0.00001 0.00000 0.00100 0.00100 0.30379 D37 -1.13071 0.00000 0.00000 0.00057 0.00057 -1.13015 D38 0.60093 0.00001 0.00000 0.00007 0.00007 0.60100 D39 -3.07196 -0.00002 0.00000 0.00002 0.00002 -3.07194 D40 1.63800 -0.00001 0.00000 0.00000 0.00000 1.63801 D41 -2.91354 0.00000 0.00000 -0.00049 -0.00049 -2.91404 D42 -0.30325 -0.00003 0.00000 -0.00054 -0.00054 -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=-2.457189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C6H10|LH2313|27-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||qt s2_boat_opt_lh2313_restructured||0,1|C,-0.6235786767,-2.7089151788,-0. 051060855|C,-1.3739805717,-1.5508741692,-0.1178155957|C,-0.8379431763, -0.3643029361,-0.5791449019|C,0.6617624012,0.1002212679,0.8756213401|C ,0.5739119143,-0.9478791601,1.7711181707|C,0.8763765663,-2.2444725025, 1.4024009853|H,-1.0539175453,-3.5966532931,0.373294506|H,-2.2499113146 ,-1.4907143342,0.5048497516|H,-0.0529535576,-0.8110873163,2.6353414552 |H,1.6596743339,-2.4103200235,0.6861917195|H,0.7354022084,-3.043417961 7,2.106065292|H,0.1227322576,-2.8872723457,-0.8028653065|H,-1.43098055 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2879,-0.00005668,0.00005505,0.00008233,0.00004058,0.00001085,-0.000022 50,0.00000135,-0.00010150,-0.00006463,-0.00007373,0.00000798,0.0001044 7,0.00006192,0.00007397,0.00000614,0.00001158,0.00003603,-0.00001972,- 0.00001093,-0.00001858,0.00002546,0.00000362,0.00001749,-0.00000090,0. 00000703,-0.00000387,-0.00003331,-0.00001268,-0.00002038,0.00000762,-0 .00000531,0.00001018,0.00000694,0.00000526,0.00002158,0.00000408,0.000 01651,0.00001246,-0.00001149,0.00000814,-0.00000259,-0.00001475,-0.000 00080,-0.00000542|||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:30:49 2015.