Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8960. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 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=1/1,2,3; 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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95624 -0.21895 -0.14653 H 2.97488 -1.29341 -0.15382 H 3.87296 0.27455 -0.40775 C 1.8702 0.45418 0.16909 H 1.89026 1.53091 0.16536 C 0.54387 -0.16975 0.5274 H 0.64951 -1.24674 0.60256 H 0.21005 0.19759 1.49283 C -0.54387 0.16975 -0.5274 H -0.64951 1.24674 -0.60256 H -0.21005 -0.19759 -1.49283 C -1.8702 -0.45418 -0.16909 H -1.89026 -1.53091 -0.16536 C -2.95624 0.21895 0.14653 H -2.97488 1.29341 0.15382 H -3.87296 -0.27455 0.40775 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54387 0.16975 -0.5274 H -0.64951 1.24674 -0.60256 H -0.21005 -0.19759 -1.49283 C -1.8702 -0.45418 -0.16909 H -1.89026 -1.53091 -0.16536 C -2.95624 0.21895 0.14653 H -2.97488 1.29341 0.15382 H -3.87296 -0.27455 0.40775 C 2.95624 -0.21895 -0.14653 H 2.97488 -1.29341 -0.15382 H 3.87296 0.27455 -0.40775 C 1.8702 0.45418 0.16909 H 1.89026 1.53091 0.16536 C 0.54387 -0.16975 0.5274 H 0.21005 0.19759 1.49283 H 0.64951 -1.24674 0.60256 Iteration 1 RMS(Cart)= 0.12662038 RMS(Int)= 0.94940456 Iteration 2 RMS(Cart)= 0.11287257 RMS(Int)= 0.90950270 Iteration 3 RMS(Cart)= 0.09654188 RMS(Int)= 0.87480451 Iteration 4 RMS(Cart)= 0.08739309 RMS(Int)= 0.84458790 Iteration 5 RMS(Cart)= 0.07446062 RMS(Int)= 0.81936239 Iteration 6 RMS(Cart)= 0.06816463 RMS(Int)= 0.79827476 Iteration 7 RMS(Cart)= 0.06188633 RMS(Int)= 0.78061588 Iteration 8 RMS(Cart)= 0.05878226 RMS(Int)= 0.76657777 Iteration 9 RMS(Cart)= 0.05628603 RMS(Int)= 0.75529197 Iteration 10 RMS(Cart)= 0.05781490 RMS(Int)= 0.73565308 Iteration 11 RMS(Cart)= 0.05177496 RMS(Int)= 0.72307163 Iteration 12 RMS(Cart)= 0.04885477 RMS(Int)= 0.71519881 Iteration 13 RMS(Cart)= 0.04356552 RMS(Int)= 0.71145596 Iteration 14 RMS(Cart)= 0.04105572 RMS(Int)= 0.71037272 Iteration 15 RMS(Cart)= 0.03438189 RMS(Int)= 0.71092057 Iteration 16 RMS(Cart)= 0.02521535 RMS(Int)= 0.71138731 Iteration 17 RMS(Cart)= 0.03215687 RMS(Int)= 0.70272739 Iteration 18 RMS(Cart)= 0.01204692 RMS(Int)= 0.69925741 Iteration 19 RMS(Cart)= 0.00731481 RMS(Int)= 0.69803077 Iteration 20 RMS(Cart)= 0.00527060 RMS(Int)= 0.69773897 Iteration 21 RMS(Cart)= 0.00341004 RMS(Int)= 0.69774906 Iteration 22 RMS(Cart)= 0.00191423 RMS(Int)= 0.69785268 Iteration 23 RMS(Cart)= 0.00133843 RMS(Int)= 0.69799474 Iteration 24 RMS(Cart)= 0.00105997 RMS(Int)= 0.69814676 Iteration 25 RMS(Cart)= 0.00088387 RMS(Int)= 0.69829517 Iteration 26 RMS(Cart)= 0.00075284 RMS(Int)= 0.69843385 Iteration 27 RMS(Cart)= 0.00064759 RMS(Int)= 0.69856039 Iteration 28 RMS(Cart)= 0.00055997 RMS(Int)= 0.69867423 Iteration 29 RMS(Cart)= 0.00048566 RMS(Int)= 0.69877572 Iteration 30 RMS(Cart)= 0.00042200 RMS(Int)= 0.69886565 Iteration 31 RMS(Cart)= 0.00036713 RMS(Int)= 0.69894502 Iteration 32 RMS(Cart)= 0.00031965 RMS(Int)= 0.69901484 Iteration 33 RMS(Cart)= 0.00027845 RMS(Int)= 0.69907612 Iteration 34 RMS(Cart)= 0.00024265 RMS(Int)= 0.69912982 Iteration 35 RMS(Cart)= 0.00021149 RMS(Int)= 0.69917681 Iteration 36 RMS(Cart)= 0.00018436 RMS(Int)= 0.69921790 Iteration 37 RMS(Cart)= 0.00016072 RMS(Int)= 0.69925379 Iteration 38 RMS(Cart)= 0.00014012 RMS(Int)= 0.69928512 Iteration 39 RMS(Cart)= 0.00012215 RMS(Int)= 0.69931247 Iteration 40 RMS(Cart)= 0.00010649 RMS(Int)= 0.69933632 Iteration 41 RMS(Cart)= 0.00009282 RMS(Int)= 0.69935711 Iteration 42 RMS(Cart)= 0.00008091 RMS(Int)= 0.69937524 Iteration 43 RMS(Cart)= 0.00007052 RMS(Int)= 0.69939104 Iteration 44 RMS(Cart)= 0.00006146 RMS(Int)= 0.69940481 Iteration 45 RMS(Cart)= 0.00005356 RMS(Int)= 0.69941681 Iteration 46 RMS(Cart)= 0.00004667 RMS(Int)= 0.69942726 Iteration 47 RMS(Cart)= 0.00004067 RMS(Int)= 0.69943637 Iteration 48 RMS(Cart)= 0.00003543 RMS(Int)= 0.69944430 Iteration 49 RMS(Cart)= 0.00003087 RMS(Int)= 0.69945120 Iteration 50 RMS(Cart)= 0.00002689 RMS(Int)= 0.69945721 Iteration 51 RMS(Cart)= 0.00002342 RMS(Int)= 0.69946245 Iteration 52 RMS(Cart)= 0.00002040 RMS(Int)= 0.69946701 Iteration 53 RMS(Cart)= 0.00001777 RMS(Int)= 0.69947098 Iteration 54 RMS(Cart)= 0.00001548 RMS(Int)= 0.69947444 Iteration 55 RMS(Cart)= 0.00001348 RMS(Int)= 0.69947745 Iteration 56 RMS(Cart)= 0.00001174 RMS(Int)= 0.69948007 Iteration 57 RMS(Cart)= 0.00001022 RMS(Int)= 0.69948235 Iteration 58 RMS(Cart)= 0.00000890 RMS(Int)= 0.69948433 Iteration 59 RMS(Cart)= 0.00000775 RMS(Int)= 0.69948606 Iteration 60 RMS(Cart)= 0.00000675 RMS(Int)= 0.69948756 Iteration 61 RMS(Cart)= 0.00000587 RMS(Int)= 0.69948887 Iteration 62 RMS(Cart)= 0.00000511 RMS(Int)= 0.69949001 Iteration 63 RMS(Cart)= 0.00000445 RMS(Int)= 0.69949101 Iteration 64 RMS(Cart)= 0.00000388 RMS(Int)= 0.69949187 Iteration 65 RMS(Cart)= 0.00000337 RMS(Int)= 0.69949262 Iteration 66 RMS(Cart)= 0.00000294 RMS(Int)= 0.69949327 Iteration 67 RMS(Cart)= 0.00000256 RMS(Int)= 0.69949384 Iteration 68 RMS(Cart)= 0.00000223 RMS(Int)= 0.69949434 Iteration 69 RMS(Cart)= 0.00000194 RMS(Int)= 0.69949477 Iteration 70 RMS(Cart)= 0.00000169 RMS(Int)= 0.69949515 Iteration 71 RMS(Cart)= 0.00000147 RMS(Int)= 0.69949547 Iteration 72 RMS(Cart)= 0.00000128 RMS(Int)= 0.69949576 Iteration 73 RMS(Cart)= 0.00000111 RMS(Int)= 0.69949600 Iteration 74 RMS(Cart)= 0.00000097 RMS(Int)= 0.69949622 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.69949641 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.69949657 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.69949671 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.69949684 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.69949694 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.69949704 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.69949712 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.69949719 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.69949725 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0308 2.0404 0.0096 0.0096 2 2.0284 2.0399 0.0115 0.0115 1.0000 3 2.4871 2.6214 0.1822 0.1343 0.7374 4 11.2173 7.0835 -4.1415 -4.1337 0.9981 5 2.0351 2.0351 0.0000 0.0000 6 2.8514 2.6577 -0.1822 -0.1938 1.0637 7 2.0499 2.0404 -0.0096 -0.0096 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.9343 7.1148 4.1415 4.1806 1.0094 10 2.0499 2.0404 -0.0096 -0.0096 11 2.0514 2.0399 -0.0115 -0.0115 1.0000 12 2.8514 2.6549 -0.1822 -0.1965 1.0789 13 2.0351 2.0351 0.0000 0.0000 14 2.4871 2.6163 0.1822 0.1292 0.7091 15 2.0308 2.0411 0.0103 0.0103 1.0000 16 2.0284 2.0392 0.0108 0.0108 1.0000 17 2.0300 2.0473 -0.0750 0.0173 -0.2304 18 2.1262 2.1972 -0.1035 0.0710 -0.6857 19 1.6623 1.7266 0.1237 0.0643 0.5202 20 2.1270 2.0063 -0.1038 -0.1207 1.1623 21 2.5477 2.2636 -0.3284 -0.2841 0.8653 22 0.5126 0.9529 0.7154 0.4403 0.6155 23 2.0888 2.0319 -0.0364 -0.0569 1.5625 24 2.1783 2.2062 0.0000 0.0279 25 2.0160 2.0269 0.0364 0.0109 0.2998 26 1.9192 2.3218 0.1035 0.4026 3.8893 27 1.9194 1.8699 0.1038 -0.0495 -0.4769 28 1.9434 1.0683 -0.7154 -0.8751 1.2232 29 1.8800 2.0461 0.0750 0.1661 2.2143 30 1.9096 1.7165 -0.1237 -0.1931 1.5619 31 1.8910 2.2594 0.3284 0.3685 1.1221 32 1.9096 1.6659 -0.1237 -0.2437 1.9710 33 1.8910 2.2771 0.3284 0.3861 1.1759 34 1.9434 1.0384 -0.7154 -0.9050 1.2649 35 1.8800 2.0702 0.0750 0.1903 2.5368 36 1.9192 2.2474 0.1035 0.3282 3.1703 37 1.9194 1.9320 0.1038 0.0126 0.1218 38 2.0160 2.1002 0.0364 0.0843 2.3140 39 2.1783 2.0458 0.0000 -0.1324 40 2.0888 2.0922 -0.0364 0.0034 -0.0939 41 0.5126 1.1768 0.7154 0.6642 0.9285 42 1.6623 2.1075 0.1143 0.4452 3.8934 43 2.5477 2.0955 -0.3191 -0.4522 1.4174 44 2.1262 2.0970 -0.1034 -0.0292 0.2825 45 2.1270 2.1533 -0.1039 0.0263 -0.2530 46 2.0300 1.8020 -0.0750 -0.2280 3.0396 47 3.1414 -3.1085 -0.0499 -6.2500 125.1971 48 -0.0191 -0.1799 -0.0496 -0.1608 3.2442 49 0.0033 0.3127 0.4854 0.3094 0.6374 50 3.1260 -3.0418 -2.6558 -6.1678 2.3224 51 -2.6543 -1.8208 0.7661 0.8335 1.0880 52 0.4684 1.1079 0.7665 0.6395 0.8343 53 -0.4111 -0.7758 -0.3027 -0.3647 1.2050 54 3.1416 -2.7425 -1.0226 -5.8841 5.7542 55 0.3729 1.2592 1.3843 0.8862 0.6402 56 2.3575 1.6188 -0.6644 -0.7387 1.1118 57 -0.3729 -0.3478 1.7573 0.0251 0.0143 58 3.1416 -2.6294 -2.1190 -5.7710 2.7234 59 3.1416 -3.0108 0.0000 -6.1524 60 0.4111 1.3058 -0.7199 0.8947 -1.2428 61 -2.3575 -0.9758 1.6870 1.3818 0.8191 62 0.1182 0.1812 -0.0496 0.0630 -1.2713 63 2.1856 2.9830 -2.6558 0.7974 -0.3002 64 -2.0013 -1.0991 0.7665 0.9022 1.1771 65 -3.0416 3.1104 -0.0499 6.1520 -123.2347 66 -0.9742 -0.3710 0.4854 0.6032 1.2426 67 1.1221 1.8301 0.7661 0.7080 0.9242 68 -1.0165 -0.7816 0.3027 0.2349 0.7760 69 1.0287 1.5841 0.6644 0.5554 0.8359 70 3.1416 -3.0917 0.0000 -6.2333 71 3.1416 -3.1367 0.0000 -6.2783 72 -1.0965 -0.7710 0.3618 0.3254 0.8996 73 1.0165 0.8364 -0.3027 -0.1801 0.5950 74 1.0965 0.7723 -0.3618 -0.3241 0.8959 75 3.1416 3.1380 0.0000 -0.0036 76 -1.0287 -1.5378 -0.6644 -0.5091 0.7662 77 -1.1221 -1.8554 -0.7661 -0.7333 0.9571 78 2.0013 0.9685 -0.7665 -1.0328 1.3475 79 3.0416 -3.0880 0.0499 -6.1296 -122.7861 80 -0.1182 -0.2642 0.0496 -0.1460 -2.9446 81 0.9742 0.3374 -0.4854 -0.6367 1.3117 82 -2.1856 -3.1219 2.6558 -0.9363 -0.3525 83 -0.4684 -0.9646 -0.7665 -0.4962 0.6474 84 0.0191 1.0165 1.0833 0.9974 0.9207 85 -3.1260 -2.9206 1.6221 0.2054 0.1266 86 2.6543 1.8608 -0.7661 -0.7935 1.0357 87 -3.1414 -2.4413 1.0836 0.7001 0.6461 88 -0.0033 -0.0952 -1.5191 -0.0919 0.0605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0797 1.0746 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.3872 1.3161 1.5089 estimate D2E/DX2 ! ! R4 R(1,14) 3.7484 5.9359 1.5528 estimate D2E/DX2 ! ! R5 R(4,5) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(4,6) 1.4064 1.5089 1.3161 estimate D2E/DX2 ! ! R7 R(6,7) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R8 R(6,8) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(6,9) 3.765 1.5528 5.9359 estimate D2E/DX2 ! ! R10 R(9,10) 1.0797 1.0848 1.0746 estimate D2E/DX2 ! ! R11 R(9,11) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(9,12) 1.4049 1.5089 1.3161 estimate D2E/DX2 ! ! R13 R(12,13) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(12,14) 1.3845 1.3161 1.5089 estimate D2E/DX2 ! ! R15 R(14,15) 1.0801 1.0746 1.0856 estimate D2E/DX2 ! ! R16 R(14,16) 1.0791 1.0734 1.0848 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.2995 116.3095 107.7151 estimate D2E/DX2 ! ! A2 A(2,1,4) 125.8896 121.8227 109.9611 estimate D2E/DX2 ! ! A3 A(2,1,14) 98.9281 95.2423 109.4122 estimate D2E/DX2 ! ! A4 A(3,1,4) 114.9545 121.8675 109.9726 estimate D2E/DX2 ! ! A5 A(3,1,14) 129.6937 145.9728 108.3445 estimate D2E/DX2 ! ! A6 A(4,1,14) 54.5965 29.3677 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.4194 119.6796 115.5066 estimate D2E/DX2 ! ! A8 A(1,4,6) 126.4051 124.8058 124.8058 estimate D2E/DX2 ! ! A9 A(5,4,6) 116.1321 115.5066 119.6796 estimate D2E/DX2 ! ! A10 A(4,6,7) 133.028 109.9611 121.8227 estimate D2E/DX2 ! ! A11 A(4,6,8) 107.1365 109.9726 121.8675 estimate D2E/DX2 ! ! A12 A(4,6,9) 61.2093 111.3488 29.3677 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.2304 107.7151 116.3095 estimate D2E/DX2 ! ! A14 A(7,6,9) 98.3459 109.4122 95.2423 estimate D2E/DX2 ! ! A15 A(8,6,9) 129.4556 108.3445 145.9728 estimate D2E/DX2 ! ! A16 A(6,9,10) 95.448 109.4122 95.2423 estimate D2E/DX2 ! ! A17 A(6,9,11) 130.4673 108.3445 145.9728 estimate D2E/DX2 ! ! A18 A(6,9,12) 59.4978 111.3488 29.3677 estimate D2E/DX2 ! ! A19 A(10,9,11) 118.6161 107.7151 116.3095 estimate D2E/DX2 ! ! A20 A(10,9,12) 128.7638 109.9611 121.8227 estimate D2E/DX2 ! ! A21 A(11,9,12) 110.6967 109.9726 121.8675 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.3348 115.5066 119.6796 estimate D2E/DX2 ! ! A23 A(9,12,14) 117.2173 124.8058 124.8058 estimate D2E/DX2 ! ! A24 A(13,12,14) 119.8756 119.6796 115.5066 estimate D2E/DX2 ! ! A25 A(1,14,12) 67.4263 29.3677 111.3488 estimate D2E/DX2 ! ! A26 A(1,14,15) 120.7481 95.2423 108.3445 estimate D2E/DX2 ! ! A27 A(1,14,16) 120.0615 145.9728 109.4122 estimate D2E/DX2 ! ! A28 A(12,14,15) 120.1489 121.8227 109.9726 estimate D2E/DX2 ! ! A29 A(12,14,16) 123.3738 121.8675 109.9611 estimate D2E/DX2 ! ! A30 A(15,14,16) 103.2478 116.3095 107.7151 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.1068 179.9897 174.2691 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -10.3057 -1.0921 -6.7722 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 17.9187 0.1899 55.8156 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -174.2802 179.1081 -125.2258 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -104.3243 -152.081 -64.2899 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 63.4767 26.8372 114.6688 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -44.4523 -23.5562 -58.2398 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -157.1321 180.0 62.8227 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 72.145 21.3673 180.0 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 92.7499 135.0765 58.9374 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -19.9298 -21.3673 180.0 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -150.6528 180.0 -62.8227 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -172.5043 180.0 180.0 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 74.8159 23.5562 -58.9374 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -55.907 -135.0765 58.2398 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 10.3828 6.7722 1.0921 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 170.9137 125.2258 -179.1081 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -62.9749 -114.6688 -26.8372 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 178.2145 -174.2691 -179.9897 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -21.2546 -55.8156 -0.1899 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 104.8568 64.2899 152.081 estimate D2E/DX2 ! ! D22 D(4,6,9,10) -44.7819 -58.2398 -23.5562 estimate D2E/DX2 ! ! D23 D(4,6,9,11) 90.7596 58.9374 135.0765 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -177.142 180.0 180.0 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -179.7179 180.0 180.0 estimate D2E/DX2 ! ! D26 D(7,6,9,11) -44.1764 -62.8227 -21.3673 estimate D2E/DX2 ! ! D27 D(7,6,9,12) 47.9219 58.2398 23.5562 estimate D2E/DX2 ! ! D28 D(8,6,9,10) 44.2523 62.8227 21.3673 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 179.7937 180.0 180.0 estimate D2E/DX2 ! ! D30 D(8,6,9,12) -88.1079 -58.9374 -135.0765 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -106.3039 -64.2899 -152.081 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 55.4922 114.6688 26.8372 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -176.9311 174.2691 179.9897 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -15.1351 -6.7722 -1.0921 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 19.334 55.8156 0.1899 estimate D2E/DX2 ! ! D36 D(11,9,12,14) -178.87 -125.2258 179.1081 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -55.2664 -26.8372 -114.6688 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 58.2394 1.0921 125.2258 estimate D2E/DX2 ! ! D39 D(9,12,14,16) -167.3382 -179.1081 6.7722 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 106.617 152.081 64.2899 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -139.8772 -179.9897 -55.8156 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -5.4549 -0.1899 -174.2691 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 1.965820 -0.129657 -0.206843 2 1 0 1.997080 -1.169969 -0.494146 3 1 0 2.675869 0.534894 -0.675307 4 6 0 1.335256 0.385206 0.916393 5 1 0 1.373254 1.454405 1.039406 6 6 0 0.459029 -0.306014 1.772165 7 1 0 0.192051 -1.347784 1.868122 8 1 0 0.279816 0.330428 2.625441 9 6 0 -0.531440 0.182670 -1.827203 10 1 0 -0.243441 1.222271 -1.872535 11 1 0 -0.358804 -0.439812 -2.692055 12 6 0 -1.405037 -0.449624 -0.926742 13 1 0 -1.559145 -1.514358 -0.975290 14 6 0 -1.738997 0.243770 0.224114 15 1 0 -2.207821 1.214422 0.155853 16 1 0 -2.233489 -0.210847 1.068628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079708 0.000000 3 H 1.079470 1.843945 0.000000 4 C 1.387211 2.201409 2.086422 0.000000 5 H 2.100839 3.102947 2.341484 1.076923 0.000000 6 C 2.493591 2.871965 3.407583 1.406380 2.114668 7 H 2.989242 2.978264 4.022792 2.283847 3.151869 8 H 3.328081 3.864196 4.083848 2.009427 2.230345 9 C 2.993230 3.162291 3.426041 3.324589 3.669144 10 H 3.079461 3.555658 3.229275 3.312263 3.338711 11 H 3.417068 3.303652 3.771812 4.070797 4.529004 12 C 3.461692 3.504345 4.205507 3.406361 3.899996 13 H 3.864362 3.605113 4.714315 3.945170 4.633737 14 C 3.748445 4.058672 4.514947 3.154407 3.437506 15 H 4.399702 4.877398 5.000301 3.717447 3.696263 16 H 4.389490 4.610845 5.263006 3.621380 3.972721 6 7 8 9 10 6 C 0.000000 7 H 1.079708 0.000000 8 H 1.079470 1.843266 0.000000 9 C 3.765009 4.064622 4.528356 0.000000 10 H 4.014095 4.559315 4.615298 1.079708 0.000000 11 H 4.540485 4.682207 5.410810 1.079470 1.856729 12 C 3.283210 3.341952 4.008143 1.404919 2.244786 13 H 3.616854 3.343565 4.444128 2.159129 3.166270 14 C 2.744092 2.994119 3.138389 2.381140 2.755012 15 H 3.469334 3.905912 3.615058 2.794150 2.823687 16 H 2.784542 2.795543 3.005552 3.381962 3.829434 11 12 13 14 15 11 H 0.000000 12 C 2.052079 0.000000 13 H 2.354304 1.076923 0.000000 14 C 3.297917 1.384483 2.135867 0.000000 15 H 3.777027 2.141384 3.024319 1.080103 0.000000 16 H 4.208278 2.173672 2.516244 1.079075 1.692693 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 -1.517250 1.244071 0.184542 2 1 0 -1.361273 1.477083 1.227205 3 1 0 -1.865767 2.041443 -0.454198 4 6 0 -1.622932 -0.028536 -0.357361 5 1 0 -1.746655 -0.085688 -1.425626 6 6 0 -1.348967 -1.241144 0.300232 7 1 0 -1.155780 -1.492220 1.332419 8 1 0 -1.684740 -2.036987 -0.347182 9 6 0 1.451697 1.225798 -0.195519 10 1 0 1.213102 1.446194 -1.225212 11 1 0 1.799025 2.027989 0.437813 12 6 0 1.697481 -0.021280 0.402966 13 1 0 1.876818 -0.090141 1.462617 14 6 0 1.325242 -1.149309 -0.308218 15 1 0 1.731822 -1.328619 -1.292679 16 1 0 1.281818 -2.136653 0.124990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4238171 2.4597715 1.7790570 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 210.9858503869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.22D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723122. 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) = -231.520611680 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0038 ********************************************************************** 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 -- -11.18751 -11.17768 -11.17486 -11.17154 -11.17147 Alpha occ. eigenvalues -- -11.16746 -1.06466 -1.04913 -0.91441 -0.89558 Alpha occ. eigenvalues -- -0.75218 -0.74731 -0.64300 -0.63507 -0.60914 Alpha occ. eigenvalues -- -0.59101 -0.51304 -0.50953 -0.50683 -0.50408 Alpha occ. eigenvalues -- -0.42952 -0.34712 -0.22648 Alpha virt. eigenvalues -- 0.05410 0.19432 0.24522 0.28248 0.28593 Alpha virt. eigenvalues -- 0.31540 0.32834 0.33198 0.35016 0.37321 Alpha virt. eigenvalues -- 0.38876 0.40232 0.42022 0.51752 0.52224 Alpha virt. eigenvalues -- 0.55914 0.58696 0.85664 0.88643 0.91638 Alpha virt. eigenvalues -- 0.93726 0.94896 1.01540 1.02271 1.04843 Alpha virt. eigenvalues -- 1.06258 1.08341 1.09915 1.11101 1.14425 Alpha virt. eigenvalues -- 1.19242 1.25253 1.28323 1.30118 1.31404 Alpha virt. eigenvalues -- 1.33501 1.34533 1.38682 1.39167 1.39964 Alpha virt. eigenvalues -- 1.41565 1.44623 1.54069 1.58044 1.62640 Alpha virt. eigenvalues -- 1.70544 1.79806 1.81406 2.02886 2.12017 Alpha virt. eigenvalues -- 2.17121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263445 0.392270 0.389655 0.455236 -0.043002 -0.085432 2 H 0.392270 0.454405 -0.022508 -0.039794 0.001729 0.000102 3 H 0.389655 -0.022508 0.489889 -0.057507 -0.002232 0.002873 4 C 0.455236 -0.039794 -0.057507 5.181144 0.411121 0.412197 5 H -0.043002 0.001729 -0.002232 0.411121 0.453134 -0.044393 6 C -0.085432 0.000102 0.002873 0.412197 -0.044393 5.266268 7 H 0.000100 0.000648 -0.000003 -0.026676 0.001368 0.385868 8 H 0.003860 -0.000010 -0.000104 -0.070147 -0.003991 0.385870 9 C 0.054254 0.000092 0.000086 -0.003860 0.000037 -0.007830 10 H -0.000680 0.000010 0.000049 0.000058 0.000072 0.000091 11 H -0.001286 0.000044 0.000000 0.000001 0.000000 0.000058 12 C -0.001654 0.000118 0.000014 -0.008348 0.000046 -0.007632 13 H -0.000437 0.000027 0.000000 -0.000051 0.000002 0.001016 14 C -0.010069 0.000005 0.000007 -0.007736 0.000263 0.098092 15 H -0.000021 0.000000 0.000000 -0.000162 0.000026 0.000143 16 H 0.000027 0.000000 0.000000 0.000061 -0.000002 -0.004017 7 8 9 10 11 12 1 C 0.000100 0.003860 0.054254 -0.000680 -0.001286 -0.001654 2 H 0.000648 -0.000010 0.000092 0.000010 0.000044 0.000118 3 H -0.000003 -0.000104 0.000086 0.000049 0.000000 0.000014 4 C -0.026676 -0.070147 -0.003860 0.000058 0.000001 -0.008348 5 H 0.001368 -0.003991 0.000037 0.000072 0.000000 0.000046 6 C 0.385868 0.385870 -0.007830 0.000091 0.000058 -0.007632 7 H 0.437059 -0.023455 0.000083 0.000001 -0.000001 0.000092 8 H -0.023455 0.502361 0.000021 0.000000 0.000000 0.000048 9 C 0.000083 0.000021 5.253266 0.390546 0.383202 0.473268 10 H 0.000001 0.000000 0.390546 0.437310 -0.021565 -0.033227 11 H -0.000001 0.000000 0.383202 -0.021565 0.502625 -0.064376 12 C 0.000092 0.000048 0.473268 -0.033227 -0.064376 5.239368 13 H 0.000028 -0.000002 -0.037101 0.001263 -0.002162 0.404169 14 C -0.001917 -0.000710 -0.124891 0.000243 0.004867 0.389402 15 H 0.000007 0.000014 -0.003215 0.000819 0.000033 -0.051378 16 H 0.000009 0.000018 0.003524 0.000001 -0.000080 -0.041205 13 14 15 16 1 C -0.000437 -0.010069 -0.000021 0.000027 2 H 0.000027 0.000005 0.000000 0.000000 3 H 0.000000 0.000007 0.000000 0.000000 4 C -0.000051 -0.007736 -0.000162 0.000061 5 H 0.000002 0.000263 0.000026 -0.000002 6 C 0.001016 0.098092 0.000143 -0.004017 7 H 0.000028 -0.001917 0.000007 0.000009 8 H -0.000002 -0.000710 0.000014 0.000018 9 C -0.037101 -0.124891 -0.003215 0.003524 10 H 0.001263 0.000243 0.000819 0.000001 11 H -0.002162 0.004867 0.000033 -0.000080 12 C 0.404169 0.389402 -0.051378 -0.041205 13 H 0.446215 -0.039405 0.002432 -0.002646 14 C -0.039405 5.311365 0.385123 0.382300 15 H 0.002432 0.385123 0.500195 -0.043247 16 H -0.002646 0.382300 -0.043247 0.504074 Mulliken charges: 1 1 C -0.416266 2 H 0.212863 3 H 0.199781 4 C -0.245537 5 H 0.225823 6 C -0.403272 7 H 0.226790 8 H 0.206225 9 C -0.381481 10 H 0.225011 11 H 0.198639 12 C -0.298704 13 H 0.226650 14 C -0.386938 15 H 0.209231 16 H 0.201184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003622 4 C -0.019713 6 C 0.029744 9 C 0.042169 12 C -0.072054 14 C 0.023477 Electronic spatial extent (au): = 733.4646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0842 Y= -0.3293 Z= 0.0608 Tot= 0.3453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0913 YY= -36.4867 ZZ= -35.5312 XY= 0.1811 XZ= 1.0808 YZ= -0.4182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0549 YY= 1.5497 ZZ= 2.5052 XY= 0.1811 XZ= 1.0808 YZ= -0.4182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4611 YYY= -1.4046 ZZZ= 0.8893 XYY= -0.6679 XXY= -0.7017 XXZ= -1.7700 XZZ= 0.5224 YZZ= 0.0748 YYZ= -0.0533 XYZ= 1.3033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -649.2100 YYYY= -325.8448 ZZZZ= -89.9566 XXXY= -0.5028 XXXZ= 10.9604 YYYX= -0.5875 YYYZ= -0.7041 ZZZX= 1.7573 ZZZY= -2.0296 XXYY= -144.9097 XXZZ= -105.1581 YYZZ= -66.2037 XXYZ= 3.6004 YYXZ= 0.5502 ZZXY= -0.2182 N-N= 2.109858503869D+02 E-N=-9.596778920731D+02 KE= 2.306421984587D+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 -0.009447123 0.018566574 0.014264306 2 1 -0.002947063 0.006173982 0.007020763 3 1 -0.005269310 -0.005956220 -0.008663587 4 6 -0.003739567 -0.043005485 -0.037066992 5 1 0.006965857 -0.003728972 0.007437821 6 6 -0.014885021 0.046994893 -0.006019644 7 1 0.011781993 0.006189484 -0.010691537 8 1 -0.016301719 -0.012868214 0.005115231 9 6 -0.028221652 -0.045603986 -0.002010833 10 1 -0.007574142 -0.007936239 0.007841685 11 1 0.014399330 0.011118874 -0.003558787 12 6 0.055611547 0.038735456 -0.004269806 13 1 0.002569557 0.002650994 -0.004007553 14 6 -0.034885091 -0.010452597 0.045962316 15 1 0.031356229 0.014760832 -0.002967211 16 1 0.000586176 -0.015639375 -0.008386173 ------------------------------------------------------------------- Cartesian Forces: Max 0.055611547 RMS 0.020642233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034207847 RMS 0.011215229 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 --- 0.00479 0.01035 0.01074 0.02156 0.02226 Eigenvalues --- 0.02283 0.02524 0.02575 0.02596 0.02980 Eigenvalues --- 0.03116 0.03556 0.03651 0.05109 0.05944 Eigenvalues --- 0.06782 0.08669 0.09199 0.10101 0.10338 Eigenvalues --- 0.11333 0.12046 0.12966 0.13370 0.15045 Eigenvalues --- 0.15682 0.17366 0.21404 0.35982 0.36029 Eigenvalues --- 0.36030 0.36030 0.36058 0.36058 0.36058 Eigenvalues --- 0.36106 0.36369 0.36369 0.41760 0.44685 Eigenvalues --- 0.45377 0.480201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D12 D11 D30 D10 1 0.24212 0.23839 0.23317 0.23152 0.22680 D15 D28 D26 D9 D23 1 0.22676 0.22669 0.22231 0.22197 0.22194 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00132 -0.00132 0.01350 0.02283 2 R2 0.00159 -0.00159 -0.01655 0.01035 3 R3 0.03146 -0.03146 0.00741 0.01074 4 R4 -0.60872 0.60872 0.00450 0.02156 5 R5 0.00000 0.00000 0.00019 0.02226 6 R6 -0.02761 0.02761 -0.00492 0.00479 7 R7 -0.00132 0.00132 0.00216 0.02524 8 R8 -0.00159 0.00159 0.00246 0.02575 9 R9 0.60763 -0.60763 -0.00224 0.02596 10 R10 -0.00132 0.00132 -0.00208 0.02980 11 R11 -0.00159 0.00159 0.00196 0.03116 12 R12 -0.02746 0.02746 -0.00835 0.03556 13 R13 0.00000 0.00000 -0.00868 0.03651 14 R14 0.02622 -0.02622 -0.01357 0.05109 15 R15 0.00143 -0.00143 -0.00582 0.05944 16 R16 0.00149 -0.00149 0.00617 0.06782 17 A1 -0.01026 0.01026 0.00697 0.08669 18 A2 -0.00988 0.00988 -0.00697 0.09199 19 A3 -0.00434 0.00434 0.00950 0.10101 20 A4 0.00636 -0.00636 0.00032 0.10338 21 A5 -0.01855 0.01855 -0.00143 0.11333 22 A6 0.07833 -0.07833 -0.00807 0.12046 23 A7 -0.00743 0.00743 -0.01265 0.12966 24 A8 0.01936 -0.01936 -0.00186 0.13370 25 A9 -0.01244 0.01244 -0.00373 0.15045 26 A10 0.01649 -0.01649 0.00089 0.15682 27 A11 -0.01240 0.01240 0.00833 0.17366 28 A12 -0.06890 0.06890 0.03107 0.21404 29 A13 0.01331 -0.01331 -0.00006 0.35982 30 A14 0.00484 -0.00484 0.00346 0.36029 31 A15 0.01198 -0.01198 -0.00710 0.36030 32 A16 -0.02131 0.02131 -0.00157 0.36030 33 A17 0.02830 -0.02830 -0.00037 0.36058 34 A18 -0.05352 0.05352 -0.00180 0.36058 35 A19 0.01825 -0.01825 -0.00022 0.36058 36 A20 -0.00061 0.00061 -0.00011 0.36106 37 A21 -0.00457 0.00457 -0.00167 0.36369 38 A22 -0.01500 0.01500 -0.00094 0.36369 39 A23 -0.02034 0.02034 -0.00718 0.41760 40 A24 0.01603 -0.01603 0.00584 0.44685 41 A25 0.12869 -0.12869 0.00703 0.45377 42 A26 0.06990 -0.06990 0.01577 0.48020 43 A27 -0.09947 0.09947 0.000001000.00000 44 A28 0.01136 -0.01136 0.000001000.00000 45 A29 0.07323 -0.07323 0.000001000.00000 46 A30 -0.10479 0.10479 0.000001000.00000 47 D1 -0.01417 0.01417 0.000001000.00000 48 D2 -0.01889 0.01889 0.000001000.00000 49 D3 0.04534 -0.04534 0.000001000.00000 50 D4 0.04062 -0.04062 0.000001000.00000 51 D5 0.06368 -0.06368 0.000001000.00000 52 D6 0.05896 -0.05896 0.000001000.00000 53 D7 -0.02030 0.02030 0.000001000.00000 54 D8 -0.08021 0.08021 0.000001000.00000 55 D9 0.13920 -0.13920 0.000001000.00000 56 D10 -0.06491 0.06491 0.000001000.00000 57 D11 -0.12482 0.12482 0.000001000.00000 58 D12 0.09459 -0.09459 0.000001000.00000 59 D13 0.01688 -0.01688 0.000001000.00000 60 D14 -0.04303 0.04303 0.000001000.00000 61 D15 0.17638 -0.17638 0.000001000.00000 62 D16 -0.01327 0.01327 0.000001000.00000 63 D17 0.05079 -0.05079 0.000001000.00000 64 D18 0.07143 -0.07143 0.000001000.00000 65 D19 -0.01746 0.01746 0.000001000.00000 66 D20 0.04660 -0.04660 0.000001000.00000 67 D21 0.06724 -0.06724 0.000001000.00000 68 D22 0.04816 -0.04816 0.000001000.00000 69 D23 0.07879 -0.07879 0.000001000.00000 70 D24 0.01194 -0.01194 0.000001000.00000 71 D25 0.00807 -0.00807 0.000001000.00000 72 D26 0.03870 -0.03870 0.000001000.00000 73 D27 -0.02815 0.02815 0.000001000.00000 74 D28 -0.03347 0.03347 0.000001000.00000 75 D29 -0.00284 0.00284 0.000001000.00000 76 D30 -0.06969 0.06969 0.000001000.00000 77 D31 -0.06024 0.06024 0.000001000.00000 78 D32 -0.12355 0.12355 0.000001000.00000 79 D33 0.02931 -0.02931 0.000001000.00000 80 D34 -0.03401 0.03401 0.000001000.00000 81 D35 -0.02758 0.02758 0.000001000.00000 82 D36 -0.09089 0.09089 0.000001000.00000 83 D37 -0.01047 0.01047 0.000001000.00000 84 D38 0.12753 -0.12753 0.000001000.00000 85 D39 0.05351 -0.05351 0.000001000.00000 86 D40 -0.07934 0.07934 0.000001000.00000 87 D41 0.05866 -0.05866 0.000001000.00000 88 D42 -0.01536 0.01536 0.000001000.00000 RFO step: Lambda0=2.909544892D-02 Lambda=-2.50871476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.146 Iteration 1 RMS(Cart)= 0.04113548 RMS(Int)= 0.00507829 Iteration 2 RMS(Cart)= 0.00777153 RMS(Int)= 0.00022279 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00022271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04035 -0.00790 0.00000 -0.00108 -0.00108 2.03927 R2 2.03990 -0.00337 0.00000 -0.00013 -0.00013 2.03977 R3 2.62145 -0.01465 0.00000 0.00739 0.00759 2.62904 R4 7.08353 -0.02560 0.00000 -0.24898 -0.24924 6.83430 R5 2.03509 -0.00261 0.00000 -0.00049 -0.00049 2.03460 R6 2.65767 -0.00145 0.00000 -0.00980 -0.00978 2.64790 R7 2.04035 -0.00984 0.00000 -0.00228 -0.00228 2.03807 R8 2.03990 -0.00084 0.00000 -0.00066 -0.00066 2.03924 R9 7.11484 -0.02654 0.00000 0.14625 0.14633 7.26116 R10 2.04035 -0.00999 0.00000 -0.00231 -0.00231 2.03804 R11 2.03990 -0.00126 0.00000 -0.00074 -0.00074 2.03916 R12 2.65491 -0.02000 0.00000 -0.01260 -0.01257 2.64234 R13 2.03509 -0.00281 0.00000 -0.00053 -0.00053 2.03456 R14 2.61629 0.02950 0.00000 0.01229 0.01247 2.62877 R15 2.04110 -0.00016 0.00000 0.00042 0.00042 2.04152 R16 2.03916 -0.00024 0.00000 0.00043 0.00043 2.03958 A1 2.04726 -0.00278 0.00000 -0.00317 -0.00318 2.04408 A2 2.19719 -0.00382 0.00000 -0.00362 -0.00369 2.19350 A3 1.72662 0.00141 0.00000 -0.00342 -0.00352 1.72310 A4 2.00634 0.00947 0.00000 0.00470 0.00473 2.01107 A5 2.26358 0.00576 0.00000 -0.00343 -0.00349 2.26009 A6 0.95289 -0.01849 0.00000 0.01681 0.01700 0.96988 A7 2.03190 -0.01112 0.00000 -0.00411 -0.00410 2.02780 A8 2.20619 0.02712 0.00000 0.01120 0.01127 2.21746 A9 2.02689 -0.01553 0.00000 -0.00745 -0.00752 2.01937 A10 2.32178 -0.01504 0.00000 -0.00511 -0.00533 2.31645 A11 1.86988 0.01482 0.00000 0.00814 0.00809 1.87797 A12 1.06830 -0.00171 0.00000 -0.02421 -0.02397 1.04434 A13 2.04606 0.00016 0.00000 0.00319 0.00320 2.04926 A14 1.71646 -0.00820 0.00000 -0.00177 -0.00173 1.71473 A15 2.25943 0.00670 0.00000 0.00478 0.00453 2.26395 A16 1.66588 -0.00092 0.00000 -0.00829 -0.00813 1.65775 A17 2.27708 0.00928 0.00000 0.01149 0.01111 2.28820 A18 1.03843 -0.02131 0.00000 -0.02903 -0.02878 1.00965 A19 2.07024 -0.00432 0.00000 0.00476 0.00473 2.07498 A20 2.24735 -0.01511 0.00000 -0.00699 -0.00737 2.23998 A21 1.93202 0.02184 0.00000 0.00904 0.00906 1.94108 A22 2.10024 -0.01746 0.00000 -0.01025 -0.01047 2.08977 A23 2.04583 0.03421 0.00000 0.00318 0.00333 2.04916 A24 2.09222 -0.01464 0.00000 0.00157 0.00150 2.09372 A25 1.17681 -0.01086 0.00000 0.03587 0.03590 1.21271 A26 2.10745 -0.01329 0.00000 0.01036 0.00973 2.11718 A27 2.09547 0.00339 0.00000 -0.02899 -0.02963 2.06584 A28 2.09699 0.00123 0.00000 0.00570 0.00525 2.10224 A29 2.15328 -0.00046 0.00000 0.02177 0.02248 2.17575 A30 1.80201 0.01129 0.00000 -0.02538 -0.02573 1.77628 D1 -3.10855 0.00377 0.00000 -0.00358 -0.00368 -3.11223 D2 -0.17987 0.00415 0.00000 -0.00675 -0.00678 -0.18665 D3 0.31274 -0.00812 0.00000 0.00559 0.00558 0.31832 D4 -3.04176 -0.00774 0.00000 0.00242 0.00247 -3.03929 D5 -1.82080 -0.00815 0.00000 0.01067 0.01041 -1.81039 D6 1.10788 -0.00777 0.00000 0.00750 0.00731 1.11518 D7 -0.77584 -0.00314 0.00000 -0.01188 -0.01149 -0.78733 D8 -2.74247 -0.00216 0.00000 -0.03341 -0.03343 -2.77591 D9 1.25917 -0.00904 0.00000 0.03438 0.03416 1.29332 D10 1.61879 0.00054 0.00000 -0.02597 -0.02563 1.59316 D11 -0.34784 0.00152 0.00000 -0.04750 -0.04757 -0.39541 D12 -2.62939 -0.00536 0.00000 0.02029 0.02002 -2.60936 D13 -3.01077 -0.00375 0.00000 -0.00393 -0.00364 -3.01440 D14 1.30578 -0.00278 0.00000 -0.02546 -0.02558 1.28021 D15 -0.97576 -0.00965 0.00000 0.04233 0.04202 -0.93375 D16 0.18121 0.00083 0.00000 0.00108 0.00109 0.18230 D17 2.98301 0.00224 0.00000 0.02494 0.02475 3.00776 D18 -1.09912 0.00317 0.00000 0.02715 0.02676 -1.07236 D19 3.11043 0.00166 0.00000 -0.00173 -0.00165 3.10878 D20 -0.37096 0.00308 0.00000 0.02212 0.02201 -0.34895 D21 1.83010 0.00401 0.00000 0.02434 0.02402 1.85411 D22 -0.78159 -0.01212 0.00000 0.00577 0.00587 -0.77573 D23 1.58405 -0.01115 0.00000 0.01429 0.01425 1.59830 D24 -3.09171 -0.00287 0.00000 -0.00336 -0.00352 -3.09524 D25 -3.13667 0.00004 0.00000 0.00248 0.00253 -3.13414 D26 -0.77102 0.00101 0.00000 0.01100 0.01091 -0.76011 D27 0.83640 0.00929 0.00000 -0.00665 -0.00686 0.82954 D28 0.77235 0.00362 0.00000 -0.00558 -0.00540 0.76695 D29 3.13799 0.00458 0.00000 0.00294 0.00298 3.14098 D30 -1.53777 0.01286 0.00000 -0.01471 -0.01479 -1.55256 D31 -1.85535 -0.01018 0.00000 -0.02909 -0.02877 -1.88412 D32 0.96852 -0.00539 0.00000 -0.04759 -0.04711 0.92141 D33 -3.08803 0.00011 0.00000 0.00830 0.00820 -3.07983 D34 -0.26416 0.00490 0.00000 -0.01019 -0.01015 -0.27430 D35 0.33744 -0.01023 0.00000 -0.02109 -0.02098 0.31646 D36 -3.12187 -0.00544 0.00000 -0.03959 -0.03933 3.12199 D37 -0.96458 -0.00297 0.00000 -0.00421 -0.00388 -0.96847 D38 1.01647 -0.02373 0.00000 0.02305 0.02324 1.03971 D39 -2.92060 -0.00127 0.00000 0.01540 0.01528 -2.90533 D40 1.86082 0.00121 0.00000 -0.02487 -0.02455 1.83627 D41 -2.44132 -0.01955 0.00000 0.00238 0.00257 -2.43874 D42 -0.09521 0.00291 0.00000 -0.00526 -0.00539 -0.10059 Item Value Threshold Converged? Maximum Force 0.034208 0.000450 NO RMS Force 0.011215 0.000300 NO Maximum Displacement 0.209708 0.001800 NO RMS Displacement 0.046924 0.001200 NO Predicted change in Energy=-1.904051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908564 -0.124767 -0.208017 2 1 0 1.934464 -1.163335 -0.499981 3 1 0 2.612438 0.538682 -0.687078 4 6 0 1.301537 0.381336 0.936928 5 1 0 1.344038 1.449563 1.064559 6 6 0 0.444175 -0.301340 1.810005 7 1 0 0.175474 -1.341290 1.907306 8 1 0 0.266046 0.339456 2.659798 9 6 0 -0.534498 0.178351 -1.874620 10 1 0 -0.240830 1.215286 -1.915300 11 1 0 -0.368242 -0.444850 -2.739714 12 6 0 -1.381642 -0.447831 -0.955167 13 1 0 -1.536714 -1.511808 -1.010560 14 6 0 -1.664095 0.234976 0.223437 15 1 0 -2.138199 1.205263 0.193886 16 1 0 -2.122517 -0.207691 1.094519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079138 0.000000 3 H 1.079399 1.841607 0.000000 4 C 1.391230 2.202569 2.092992 0.000000 5 H 2.101584 3.102197 2.346653 1.076664 0.000000 6 C 2.499605 2.880977 3.412100 1.401207 2.105019 7 H 2.993012 2.986761 4.025409 2.275322 3.140800 8 H 3.337324 3.876365 4.092289 2.010542 2.222429 9 C 2.972877 3.128182 3.382795 3.364079 3.712634 10 H 3.054579 3.520350 3.179224 3.348070 3.383230 11 H 3.419910 3.291667 3.750347 4.121703 4.581833 12 C 3.389404 3.422820 4.122833 3.386294 3.886995 13 H 3.799724 3.525791 4.639463 3.928406 4.623264 14 C 3.616554 3.927879 4.382923 3.053762 3.351353 15 H 4.278645 4.762173 4.877395 3.614243 3.597739 16 H 4.237109 4.462597 5.113801 3.477921 3.842446 6 7 8 9 10 6 C 0.000000 7 H 1.078500 0.000000 8 H 1.079119 1.843734 0.000000 9 C 3.842442 4.137189 4.607361 0.000000 10 H 4.080107 4.617542 4.685672 1.078485 0.000000 11 H 4.623911 4.763824 5.492921 1.079077 1.857941 12 C 3.316812 3.378850 4.050021 1.398267 2.233666 13 H 3.653045 3.387418 4.488725 2.146550 3.151969 14 C 2.692514 2.950261 3.110018 2.383493 2.749706 15 H 3.398580 3.843673 3.551160 2.811605 2.837036 16 H 2.666195 2.688202 2.907697 3.389191 3.824214 11 12 13 14 15 11 H 0.000000 12 C 2.052218 0.000000 13 H 2.343865 1.076644 0.000000 14 C 3.304794 1.391083 2.142482 0.000000 15 H 3.802845 2.150680 3.032318 1.080326 0.000000 16 H 4.223158 2.192664 2.544650 1.079300 1.675657 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 -1.347295 1.347392 0.187242 2 1 0 -1.157738 1.561889 1.227722 3 1 0 -1.609313 2.180526 -0.447057 4 6 0 -1.608723 0.089905 -0.347456 5 1 0 -1.748769 0.046951 -1.414109 6 6 0 -1.474880 -1.146491 0.298137 7 1 0 -1.301329 -1.419769 1.326904 8 1 0 -1.887183 -1.901250 -0.353663 9 6 0 1.591631 1.115503 -0.196089 10 1 0 1.363136 1.360382 -1.221249 11 1 0 2.022343 1.875178 0.437779 12 6 0 1.686944 -0.148954 0.393160 13 1 0 1.868889 -0.232790 1.451003 14 6 0 1.147764 -1.223698 -0.306356 15 1 0 1.510398 -1.471914 -1.293265 16 1 0 0.966929 -2.201144 0.114105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409762 2.5026917 1.8005633 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 211.7304385756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998954 -0.001250 -0.001982 0.045668 Ang= -5.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723164. 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) = -231.522216059 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008358830 0.018062125 0.017833253 2 1 -0.002659224 0.005582384 0.006953619 3 1 -0.005504221 -0.005404492 -0.007706913 4 6 0.002489082 -0.039186029 -0.043124321 5 1 0.007401047 -0.003204892 0.006770417 6 6 -0.017787870 0.044063279 -0.009954300 7 1 0.011539608 0.005193583 -0.009965331 8 1 -0.015869046 -0.012578689 0.005172188 9 6 -0.025417615 -0.041700105 0.000843248 10 1 -0.006816528 -0.007118469 0.007026855 11 1 0.013268701 0.011164086 -0.003849939 12 6 0.052935241 0.035743433 0.001834669 13 1 0.001479984 0.002394653 -0.003196422 14 6 -0.036940387 -0.009546605 0.048773686 15 1 0.031904460 0.015738394 -0.006166878 16 1 -0.001664403 -0.019202656 -0.011243831 ------------------------------------------------------------------- Cartesian Forces: Max 0.052935241 RMS 0.020448293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033024131 RMS 0.010841025 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 --- 0.00457 0.01020 0.01107 0.02150 0.02235 Eigenvalues --- 0.02479 0.02522 0.02599 0.02882 0.02956 Eigenvalues --- 0.03059 0.03605 0.03754 0.05217 0.05910 Eigenvalues --- 0.06824 0.08458 0.09069 0.10173 0.10333 Eigenvalues --- 0.11425 0.12198 0.12984 0.13449 0.14955 Eigenvalues --- 0.15684 0.17430 0.21378 0.35983 0.36029 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36059 Eigenvalues --- 0.36106 0.36369 0.36370 0.41802 0.44682 Eigenvalues --- 0.45349 0.480031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D15 D11 D29 D9 1 0.24325 0.23590 0.23440 0.23253 0.22966 D30 D14 D10 D8 D28 1 0.22886 0.22704 0.22556 0.22081 0.21851 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00130 -0.00130 0.02262 0.02882 2 R2 0.00158 -0.00158 -0.01238 0.01020 3 R3 0.03132 -0.03132 -0.01184 0.01107 4 R4 -0.60755 0.60755 0.00421 0.02150 5 R5 -0.00001 0.00001 0.00058 0.02235 6 R6 -0.02787 0.02787 0.00201 0.02479 7 R7 -0.00134 0.00134 -0.00195 0.02522 8 R8 -0.00159 0.00159 0.00249 0.02599 9 R9 0.60407 -0.60407 -0.00623 0.00457 10 R10 -0.00134 0.00134 0.00287 0.02956 11 R11 -0.00159 0.00159 0.00371 0.03059 12 R12 -0.02796 0.02796 -0.01090 0.03605 13 R13 -0.00001 0.00001 -0.00058 0.03754 14 R14 0.02532 -0.02532 -0.01442 0.05217 15 R15 0.00142 -0.00142 -0.00343 0.05910 16 R16 0.00148 -0.00148 0.00427 0.06824 17 A1 -0.01074 0.01074 0.00813 0.08458 18 A2 -0.01010 0.01010 -0.00674 0.09069 19 A3 -0.00518 0.00518 0.00900 0.10173 20 A4 0.00596 -0.00596 0.00339 0.10333 21 A5 -0.01762 0.01762 -0.00104 0.11425 22 A6 0.08064 -0.08064 -0.00749 0.12198 23 A7 -0.00668 0.00668 -0.01189 0.12984 24 A8 0.01871 -0.01871 -0.00371 0.13449 25 A9 -0.01211 0.01211 -0.00276 0.14955 26 A10 0.01471 -0.01471 0.00060 0.15684 27 A11 -0.01219 0.01219 0.00775 0.17430 28 A12 -0.06673 0.06673 0.02922 0.21378 29 A13 0.01287 -0.01287 0.00045 0.35983 30 A14 0.00516 -0.00516 0.00044 0.36029 31 A15 0.01158 -0.01158 -0.00036 0.36030 32 A16 -0.02049 0.02049 -0.00734 0.36032 33 A17 0.02756 -0.02756 -0.00148 0.36058 34 A18 -0.05041 0.05041 -0.00054 0.36058 35 A19 0.01740 -0.01740 -0.00048 0.36059 36 A20 -0.00234 0.00234 -0.00019 0.36106 37 A21 -0.00419 0.00419 -0.00039 0.36369 38 A22 -0.01736 0.01736 -0.00163 0.36370 39 A23 -0.02197 0.02197 -0.00532 0.41802 40 A24 0.01845 -0.01845 0.00571 0.44682 41 A25 0.13104 -0.13104 0.00287 0.45349 42 A26 0.06734 -0.06734 0.01572 0.48003 43 A27 -0.10535 0.10535 0.000001000.00000 44 A28 0.01544 -0.01544 0.000001000.00000 45 A29 0.07797 -0.07797 0.000001000.00000 46 A30 -0.11297 0.11297 0.000001000.00000 47 D1 -0.01549 0.01549 0.000001000.00000 48 D2 -0.01781 0.01781 0.000001000.00000 49 D3 0.04680 -0.04680 0.000001000.00000 50 D4 0.04449 -0.04449 0.000001000.00000 51 D5 0.06106 -0.06106 0.000001000.00000 52 D6 0.05875 -0.05875 0.000001000.00000 53 D7 -0.01782 0.01782 0.000001000.00000 54 D8 -0.09205 0.09205 0.000001000.00000 55 D9 0.13833 -0.13833 0.000001000.00000 56 D10 -0.06219 0.06219 0.000001000.00000 57 D11 -0.13642 0.13642 0.000001000.00000 58 D12 0.09397 -0.09397 0.000001000.00000 59 D13 0.01796 -0.01796 0.000001000.00000 60 D14 -0.05627 0.05627 0.000001000.00000 61 D15 0.17412 -0.17412 0.000001000.00000 62 D16 -0.01473 0.01473 0.000001000.00000 63 D17 0.04624 -0.04624 0.000001000.00000 64 D18 0.06776 -0.06776 0.000001000.00000 65 D19 -0.01648 0.01648 0.000001000.00000 66 D20 0.04449 -0.04449 0.000001000.00000 67 D21 0.06601 -0.06601 0.000001000.00000 68 D22 0.04826 -0.04826 0.000001000.00000 69 D23 0.07826 -0.07826 0.000001000.00000 70 D24 0.01187 -0.01187 0.000001000.00000 71 D25 0.00862 -0.00862 0.000001000.00000 72 D26 0.03862 -0.03862 0.000001000.00000 73 D27 -0.02777 0.02777 0.000001000.00000 74 D28 -0.03276 0.03276 0.000001000.00000 75 D29 -0.00275 0.00275 0.000001000.00000 76 D30 -0.06914 0.06914 0.000001000.00000 77 D31 -0.05705 0.05705 0.000001000.00000 78 D32 -0.12055 0.12055 0.000001000.00000 79 D33 0.02899 -0.02899 0.000001000.00000 80 D34 -0.03451 0.03451 0.000001000.00000 81 D35 -0.02354 0.02354 0.000001000.00000 82 D36 -0.08704 0.08704 0.000001000.00000 83 D37 -0.00933 0.00933 0.000001000.00000 84 D38 0.12932 -0.12932 0.000001000.00000 85 D39 0.05189 -0.05189 0.000001000.00000 86 D40 -0.08019 0.08019 0.000001000.00000 87 D41 0.05845 -0.05845 0.000001000.00000 88 D42 -0.01897 0.01897 0.000001000.00000 RFO step: Lambda0=4.122554795D-02 Lambda=-2.38992756D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.170 Iteration 1 RMS(Cart)= 0.04053321 RMS(Int)= 0.00564897 Iteration 2 RMS(Cart)= 0.00868707 RMS(Int)= 0.00020615 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00020600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03927 -0.00732 0.00000 -0.00116 -0.00116 2.03812 R2 2.03977 -0.00349 0.00000 -0.00032 -0.00032 2.03945 R3 2.62904 -0.02117 0.00000 0.00499 0.00517 2.63422 R4 6.83430 -0.02062 0.00000 -0.25453 -0.25475 6.57955 R5 2.03460 -0.00209 0.00000 -0.00037 -0.00037 2.03423 R6 2.64790 0.00202 0.00000 -0.00924 -0.00921 2.63868 R7 2.03807 -0.00878 0.00000 -0.00230 -0.00230 2.03577 R8 2.03924 -0.00078 0.00000 -0.00071 -0.00071 2.03853 R9 7.26116 -0.02970 0.00000 0.13681 0.13686 7.39802 R10 2.03804 -0.00897 0.00000 -0.00235 -0.00235 2.03569 R11 2.03916 -0.00132 0.00000 -0.00087 -0.00087 2.03829 R12 2.64234 -0.01466 0.00000 -0.01216 -0.01212 2.63022 R13 2.03456 -0.00242 0.00000 -0.00048 -0.00048 2.03408 R14 2.62877 0.02411 0.00000 0.01152 0.01169 2.64045 R15 2.04152 0.00030 0.00000 0.00067 0.00067 2.04219 R16 2.03958 -0.00049 0.00000 0.00033 0.00033 2.03991 A1 2.04408 -0.00241 0.00000 -0.00311 -0.00311 2.04097 A2 2.19350 -0.00284 0.00000 -0.00297 -0.00302 2.19048 A3 1.72310 0.00066 0.00000 -0.00420 -0.00429 1.71881 A4 2.01107 0.00810 0.00000 0.00401 0.00400 2.01507 A5 2.26009 0.00634 0.00000 -0.00216 -0.00223 2.25786 A6 0.96988 -0.01752 0.00000 0.01629 0.01648 0.98637 A7 2.02780 -0.01028 0.00000 -0.00381 -0.00377 2.02403 A8 2.21746 0.02460 0.00000 0.01036 0.01035 2.22781 A9 2.01937 -0.01389 0.00000 -0.00685 -0.00688 2.01249 A10 2.31645 -0.01436 0.00000 -0.00723 -0.00742 2.30902 A11 1.87797 0.01400 0.00000 0.00963 0.00960 1.88757 A12 1.04434 -0.00109 0.00000 -0.02318 -0.02299 1.02135 A13 2.04926 0.00014 0.00000 0.00291 0.00293 2.05219 A14 1.71473 -0.00761 0.00000 -0.00179 -0.00178 1.71294 A15 2.26395 0.00595 0.00000 0.00446 0.00426 2.26822 A16 1.65775 -0.00031 0.00000 -0.00867 -0.00851 1.64925 A17 2.28820 0.00856 0.00000 0.01270 0.01234 2.30054 A18 1.00965 -0.02031 0.00000 -0.02938 -0.02918 0.98048 A19 2.07498 -0.00448 0.00000 0.00433 0.00430 2.07928 A20 2.23998 -0.01456 0.00000 -0.00813 -0.00852 2.23147 A21 1.94108 0.02097 0.00000 0.00979 0.00984 1.95092 A22 2.08977 -0.01568 0.00000 -0.01098 -0.01120 2.07857 A23 2.04916 0.03302 0.00000 0.00431 0.00449 2.05365 A24 2.09372 -0.01482 0.00000 0.00122 0.00114 2.09487 A25 1.21271 -0.01100 0.00000 0.03560 0.03560 1.24831 A26 2.11718 -0.01500 0.00000 0.00753 0.00685 2.12403 A27 2.06584 0.00595 0.00000 -0.02834 -0.02892 2.03692 A28 2.10224 0.00129 0.00000 0.00706 0.00671 2.10895 A29 2.17575 -0.00246 0.00000 0.02069 0.02129 2.19705 A30 1.77628 0.01228 0.00000 -0.02604 -0.02638 1.74990 D1 -3.11223 0.00332 0.00000 -0.00432 -0.00441 -3.11664 D2 -0.18665 0.00363 0.00000 -0.00712 -0.00715 -0.19380 D3 0.31832 -0.00812 0.00000 0.00455 0.00455 0.32287 D4 -3.03929 -0.00781 0.00000 0.00175 0.00182 -3.03747 D5 -1.81039 -0.00945 0.00000 0.00716 0.00697 -1.80342 D6 1.11518 -0.00914 0.00000 0.00436 0.00424 1.11942 D7 -0.78733 -0.00266 0.00000 -0.01331 -0.01297 -0.80031 D8 -2.77591 -0.00078 0.00000 -0.03836 -0.03836 -2.81426 D9 1.29332 -0.01072 0.00000 0.02851 0.02830 1.32163 D10 1.59316 0.00105 0.00000 -0.02662 -0.02634 1.56683 D11 -0.39541 0.00293 0.00000 -0.05167 -0.05172 -0.44713 D12 -2.60936 -0.00702 0.00000 0.01520 0.01494 -2.59442 D13 -3.01440 -0.00445 0.00000 -0.00727 -0.00699 -3.02139 D14 1.28021 -0.00257 0.00000 -0.03232 -0.03237 1.24784 D15 -0.93375 -0.01251 0.00000 0.03455 0.03429 -0.89946 D16 0.18230 0.00115 0.00000 0.00254 0.00256 0.18486 D17 3.00776 0.00169 0.00000 0.02459 0.02443 3.03219 D18 -1.07236 0.00178 0.00000 0.02581 0.02543 -1.04692 D19 3.10878 0.00182 0.00000 0.00007 0.00016 3.10894 D20 -0.34895 0.00236 0.00000 0.02212 0.02203 -0.32692 D21 1.85411 0.00245 0.00000 0.02333 0.02303 1.87715 D22 -0.77573 -0.01173 0.00000 0.00431 0.00440 -0.77133 D23 1.59830 -0.01086 0.00000 0.01300 0.01295 1.61125 D24 -3.09524 -0.00292 0.00000 -0.00577 -0.00598 -3.10122 D25 -3.13414 0.00018 0.00000 0.00312 0.00318 -3.13096 D26 -0.76011 0.00105 0.00000 0.01181 0.01173 -0.74838 D27 0.82954 0.00898 0.00000 -0.00696 -0.00720 0.82234 D28 0.76695 0.00382 0.00000 -0.00422 -0.00404 0.76291 D29 3.14098 0.00469 0.00000 0.00447 0.00452 -3.13769 D30 -1.55256 0.01262 0.00000 -0.01430 -0.01441 -1.56697 D31 -1.88412 -0.00873 0.00000 -0.03098 -0.03068 -1.91480 D32 0.92141 -0.00331 0.00000 -0.04819 -0.04776 0.87365 D33 -3.07983 -0.00032 0.00000 0.00721 0.00712 -3.07271 D34 -0.27430 0.00510 0.00000 -0.01000 -0.00996 -0.28427 D35 0.31646 -0.00945 0.00000 -0.02147 -0.02137 0.29509 D36 3.12199 -0.00403 0.00000 -0.03868 -0.03845 3.08353 D37 -0.96847 -0.00157 0.00000 -0.00384 -0.00355 -0.97201 D38 1.03971 -0.02449 0.00000 0.02085 0.02107 1.06078 D39 -2.90533 -0.00261 0.00000 0.01239 0.01228 -2.89305 D40 1.83627 0.00372 0.00000 -0.02353 -0.02326 1.81301 D41 -2.43874 -0.01920 0.00000 0.00115 0.00135 -2.43739 D42 -0.10059 0.00267 0.00000 -0.00731 -0.00743 -0.10803 Item Value Threshold Converged? Maximum Force 0.033024 0.000450 NO RMS Force 0.010841 0.000300 NO Maximum Displacement 0.212361 0.001800 NO RMS Displacement 0.047106 0.001200 NO Predicted change in Energy= 3.178441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850245 -0.120950 -0.208164 2 1 0 1.870179 -1.158075 -0.503445 3 1 0 2.548526 0.540352 -0.697880 4 6 0 1.267364 0.378454 0.955448 5 1 0 1.316016 1.445818 1.086397 6 6 0 0.427436 -0.294393 1.845131 7 1 0 0.158175 -1.332843 1.943420 8 1 0 0.249105 0.350116 2.691588 9 6 0 -0.537699 0.174865 -1.919769 10 1 0 -0.238918 1.209235 -1.955223 11 1 0 -0.378264 -0.447769 -2.785979 12 6 0 -1.357220 -0.445757 -0.981438 13 1 0 -1.513737 -1.508813 -1.044917 14 6 0 -1.587426 0.224193 0.222942 15 1 0 -2.063642 1.194214 0.234949 16 1 0 -2.010140 -0.208646 1.116940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078525 0.000000 3 H 1.079231 1.839188 0.000000 4 C 1.393968 2.202879 2.097876 0.000000 5 H 2.101441 3.100799 2.350021 1.076468 0.000000 6 C 2.504094 2.888471 3.415074 1.396330 2.096089 7 H 2.993509 2.991429 4.024811 2.266037 3.129863 8 H 3.345760 3.887256 4.100246 2.012917 2.217093 9 C 2.952859 3.095252 3.339368 3.400967 3.753480 10 H 3.030876 3.487135 3.130201 3.380990 3.424215 11 H 3.423185 3.281767 3.728625 4.170014 4.631583 12 C 3.315310 3.339458 4.038275 3.364416 3.873008 13 H 3.733991 3.444865 4.563057 3.911235 4.613009 14 C 3.481746 3.793855 4.248996 2.951303 3.266175 15 H 4.152652 4.642569 4.750769 3.504310 3.494332 16 H 4.082421 4.310909 4.963467 3.333587 3.715037 6 7 8 9 10 6 C 0.000000 7 H 1.077283 0.000000 8 H 1.078742 1.844010 0.000000 9 C 3.914864 4.204955 4.681280 0.000000 10 H 4.140968 4.671109 4.750695 1.077241 0.000000 11 H 4.703175 4.841316 5.570813 1.078616 1.858827 12 C 3.346251 3.411471 4.087152 1.391851 2.222128 13 H 3.687186 3.428762 4.530419 2.133726 3.137134 14 C 2.638199 2.903709 3.079434 2.386539 2.744665 15 H 3.318751 3.773773 3.477985 2.830262 2.850736 16 H 2.545465 2.578464 2.809968 3.396581 3.819136 11 12 13 14 15 11 H 0.000000 12 C 2.052980 0.000000 13 H 2.333755 1.076390 0.000000 14 C 3.311678 1.397268 2.148536 0.000000 15 H 3.829179 2.160587 3.040857 1.080679 0.000000 16 H 4.237095 2.210365 2.571084 1.079476 1.657947 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 -1.169207 1.430442 0.192540 2 1 0 -0.947819 1.619456 1.231038 3 1 0 -1.340365 2.291308 -0.435436 4 6 0 -1.584912 0.210037 -0.337505 5 1 0 -1.740568 0.187171 -1.402414 6 6 0 -1.593424 -1.035377 0.293850 7 1 0 -1.442494 -1.329473 1.319164 8 1 0 -2.078325 -1.741316 -0.362050 9 6 0 1.723650 0.984918 -0.197668 10 1 0 1.507713 1.254828 -1.217946 11 1 0 2.235269 1.692417 0.435660 12 6 0 1.665039 -0.279055 0.382149 13 1 0 1.849972 -0.379728 1.437744 14 6 0 0.965089 -1.275395 -0.303225 15 1 0 1.269101 -1.584913 -1.292994 16 1 0 0.650101 -2.223167 0.106384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5063216 2.5340898 1.8235348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6280906534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998911 -0.001906 -0.002091 0.046560 Ang= -5.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723340. 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) = -231.521704596 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005855254 0.017407196 0.020678971 2 1 -0.002422357 0.004980076 0.006830566 3 1 -0.005501946 -0.004923020 -0.006798787 4 6 0.008363614 -0.034938429 -0.048724265 5 1 0.007711569 -0.002707460 0.006111529 6 6 -0.020118477 0.040698939 -0.013331944 7 1 0.011258471 0.004194512 -0.009145000 8 1 -0.015372332 -0.012177119 0.005139565 9 6 -0.022582467 -0.037568423 0.003443670 10 1 -0.005979553 -0.006265042 0.006181744 11 1 0.011969821 0.011145466 -0.004155569 12 6 0.050912963 0.032250657 0.007407170 13 1 0.000416868 0.002108141 -0.002248962 14 6 -0.040369989 -0.008121238 0.052017402 15 1 0.032209507 0.016628805 -0.009376032 16 1 -0.004640437 -0.022713063 -0.014030058 ------------------------------------------------------------------- Cartesian Forces: Max 0.052017402 RMS 0.020491520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032389710 RMS 0.010590888 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00465 0.01025 0.01355 0.02149 0.02241 Eigenvalues --- 0.02385 0.02456 0.02665 0.02922 0.02977 Eigenvalues --- 0.03131 0.03626 0.03941 0.05223 0.05884 Eigenvalues --- 0.06904 0.08212 0.08985 0.10213 0.10376 Eigenvalues --- 0.11510 0.12375 0.12999 0.13561 0.14874 Eigenvalues --- 0.15687 0.17572 0.21326 0.35983 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36058 0.36059 Eigenvalues --- 0.36106 0.36369 0.36370 0.41817 0.44679 Eigenvalues --- 0.45294 0.480021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D29 D11 D30 D15 1 0.23948 0.23927 0.23235 0.23160 0.22879 D23 D9 D28 D10 D14 1 0.22592 0.22435 0.22288 0.22203 0.22166 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00131 -0.00131 0.03256 0.03131 2 R2 0.00158 -0.00158 0.00676 0.01025 3 R3 0.03128 -0.03128 -0.01418 0.01355 4 R4 -0.60453 0.60453 0.00427 0.02149 5 R5 0.00000 0.00000 0.00072 0.02241 6 R6 -0.02799 0.02799 0.00190 0.02385 7 R7 -0.00131 0.00131 -0.00199 0.02456 8 R8 -0.00158 0.00158 0.00230 0.02665 9 R9 0.60073 -0.60073 0.00339 0.02922 10 R10 -0.00131 0.00131 0.00452 0.02977 11 R11 -0.00158 0.00158 -0.00540 0.00465 12 R12 -0.02838 0.02838 0.01077 0.03626 13 R13 0.00000 0.00000 -0.00107 0.03941 14 R14 0.02431 -0.02431 -0.01419 0.05223 15 R15 0.00142 -0.00142 -0.00103 0.05884 16 R16 0.00148 -0.00148 -0.00191 0.06904 17 A1 -0.01112 0.01112 0.00869 0.08212 18 A2 -0.01012 0.01012 -0.00637 0.08985 19 A3 -0.00592 0.00592 0.00636 0.10213 20 A4 0.00517 -0.00517 0.00718 0.10376 21 A5 -0.01693 0.01693 -0.00055 0.11510 22 A6 0.08321 -0.08321 -0.00684 0.12375 23 A7 -0.00593 0.00593 -0.01122 0.12999 24 A8 0.01787 -0.01787 -0.00464 0.13561 25 A9 -0.01161 0.01161 -0.00182 0.14874 26 A10 0.01320 -0.01320 -0.00035 0.15687 27 A11 -0.01206 0.01206 0.00674 0.17572 28 A12 -0.06475 0.06475 0.02727 0.21326 29 A13 0.01248 -0.01248 0.00055 0.35983 30 A14 0.00529 -0.00529 -0.00014 0.36030 31 A15 0.01148 -0.01148 -0.00011 0.36030 32 A16 -0.01947 0.01947 -0.00654 0.36032 33 A17 0.02684 -0.02684 0.00033 0.36058 34 A18 -0.04747 0.04747 -0.00159 0.36058 35 A19 0.01646 -0.01646 -0.00063 0.36059 36 A20 -0.00374 0.00374 -0.00030 0.36106 37 A21 -0.00385 0.00385 -0.00031 0.36369 38 A22 -0.01970 0.01970 -0.00134 0.36370 39 A23 -0.02343 0.02343 -0.00367 0.41817 40 A24 0.02073 -0.02073 0.00568 0.44679 41 A25 0.13331 -0.13331 -0.00124 0.45294 42 A26 0.06474 -0.06474 0.01579 0.48002 43 A27 -0.11124 0.11124 0.000001000.00000 44 A28 0.01958 -0.01958 0.000001000.00000 45 A29 0.08209 -0.08209 0.000001000.00000 46 A30 -0.12130 0.12130 0.000001000.00000 47 D1 -0.01681 0.01681 0.000001000.00000 48 D2 -0.01667 0.01667 0.000001000.00000 49 D3 0.04850 -0.04850 0.000001000.00000 50 D4 0.04864 -0.04864 0.000001000.00000 51 D5 0.05899 -0.05899 0.000001000.00000 52 D6 0.05913 -0.05913 0.000001000.00000 53 D7 -0.01533 0.01533 0.000001000.00000 54 D8 -0.10341 0.10341 0.000001000.00000 55 D9 0.13739 -0.13739 0.000001000.00000 56 D10 -0.05952 0.05952 0.000001000.00000 57 D11 -0.14760 0.14760 0.000001000.00000 58 D12 0.09320 -0.09320 0.000001000.00000 59 D13 0.01925 -0.01925 0.000001000.00000 60 D14 -0.06883 0.06883 0.000001000.00000 61 D15 0.17197 -0.17197 0.000001000.00000 62 D16 -0.01623 0.01623 0.000001000.00000 63 D17 0.04171 -0.04171 0.000001000.00000 64 D18 0.06421 -0.06421 0.000001000.00000 65 D19 -0.01552 0.01552 0.000001000.00000 66 D20 0.04242 -0.04242 0.000001000.00000 67 D21 0.06492 -0.06492 0.000001000.00000 68 D22 0.04842 -0.04842 0.000001000.00000 69 D23 0.07799 -0.07799 0.000001000.00000 70 D24 0.01178 -0.01178 0.000001000.00000 71 D25 0.00907 -0.00907 0.000001000.00000 72 D26 0.03864 -0.03864 0.000001000.00000 73 D27 -0.02758 0.02758 0.000001000.00000 74 D28 -0.03225 0.03225 0.000001000.00000 75 D29 -0.00268 0.00268 0.000001000.00000 76 D30 -0.06889 0.06889 0.000001000.00000 77 D31 -0.05374 0.05374 0.000001000.00000 78 D32 -0.11735 0.11735 0.000001000.00000 79 D33 0.02876 -0.02876 0.000001000.00000 80 D34 -0.03484 0.03484 0.000001000.00000 81 D35 -0.01937 0.01937 0.000001000.00000 82 D36 -0.08297 0.08297 0.000001000.00000 83 D37 -0.00875 0.00875 0.000001000.00000 84 D38 0.13204 -0.13204 0.000001000.00000 85 D39 0.05004 -0.05004 0.000001000.00000 86 D40 -0.08157 0.08157 0.000001000.00000 87 D41 0.05922 -0.05922 0.000001000.00000 88 D42 -0.02278 0.02278 0.000001000.00000 RFO step: Lambda0=5.178905384D-02 Lambda=-2.16489472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.04011831 RMS(Int)= 0.00571286 Iteration 2 RMS(Cart)= 0.00880771 RMS(Int)= 0.00019330 Iteration 3 RMS(Cart)= 0.00001230 RMS(Int)= 0.00019312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03812 -0.00670 0.00000 -0.00122 -0.00122 2.03689 R2 2.03945 -0.00349 0.00000 -0.00041 -0.00041 2.03905 R3 2.63422 -0.02721 0.00000 0.00295 0.00313 2.63735 R4 6.57955 -0.01403 0.00000 -0.25517 -0.25535 6.32420 R5 2.03423 -0.00159 0.00000 -0.00030 -0.00030 2.03393 R6 2.63868 0.00540 0.00000 -0.00848 -0.00844 2.63024 R7 2.03577 -0.00769 0.00000 -0.00227 -0.00227 2.03350 R8 2.03853 -0.00070 0.00000 -0.00072 -0.00072 2.03780 R9 7.39802 -0.03239 0.00000 0.13594 0.13594 7.53396 R10 2.03569 -0.00788 0.00000 -0.00232 -0.00232 2.03337 R11 2.03829 -0.00133 0.00000 -0.00092 -0.00092 2.03737 R12 2.63022 -0.00932 0.00000 -0.01149 -0.01144 2.61878 R13 2.03408 -0.00201 0.00000 -0.00043 -0.00043 2.03365 R14 2.64045 0.01912 0.00000 0.01077 0.01094 2.65139 R15 2.04219 0.00063 0.00000 0.00075 0.00075 2.04294 R16 2.03991 -0.00069 0.00000 0.00027 0.00027 2.04018 A1 2.04097 -0.00200 0.00000 -0.00332 -0.00330 2.03767 A2 2.19048 -0.00184 0.00000 -0.00260 -0.00265 2.18783 A3 1.71881 -0.00018 0.00000 -0.00520 -0.00528 1.71353 A4 2.01507 0.00659 0.00000 0.00353 0.00349 2.01855 A5 2.25786 0.00680 0.00000 -0.00114 -0.00125 2.25661 A6 0.98637 -0.01609 0.00000 0.01750 0.01773 1.00410 A7 2.02403 -0.00929 0.00000 -0.00314 -0.00309 2.02094 A8 2.22781 0.02178 0.00000 0.00901 0.00897 2.23678 A9 2.01249 -0.01210 0.00000 -0.00604 -0.00603 2.00646 A10 2.30902 -0.01358 0.00000 -0.00893 -0.00911 2.29991 A11 1.88757 0.01319 0.00000 0.01086 0.01084 1.89841 A12 1.02135 -0.00072 0.00000 -0.02292 -0.02276 0.99859 A13 2.05219 0.00008 0.00000 0.00276 0.00278 2.05497 A14 1.71294 -0.00694 0.00000 -0.00166 -0.00168 1.71126 A15 2.26822 0.00528 0.00000 0.00417 0.00401 2.27223 A16 1.64925 0.00019 0.00000 -0.00871 -0.00855 1.64070 A17 2.30054 0.00772 0.00000 0.01332 0.01297 2.31351 A18 0.98048 -0.01876 0.00000 -0.02876 -0.02859 0.95189 A19 2.07928 -0.00454 0.00000 0.00376 0.00372 2.08300 A20 2.23147 -0.01379 0.00000 -0.00889 -0.00926 2.22221 A21 1.95092 0.01979 0.00000 0.01021 0.01029 1.96122 A22 2.07857 -0.01377 0.00000 -0.01173 -0.01194 2.06663 A23 2.05365 0.03159 0.00000 0.00549 0.00570 2.05935 A24 2.09487 -0.01483 0.00000 0.00098 0.00090 2.09577 A25 1.24831 -0.01156 0.00000 0.03505 0.03506 1.28337 A26 2.12403 -0.01643 0.00000 0.00429 0.00356 2.12759 A27 2.03692 0.00899 0.00000 -0.02700 -0.02755 2.00938 A28 2.10895 0.00148 0.00000 0.00892 0.00866 2.11761 A29 2.19705 -0.00446 0.00000 0.01978 0.02028 2.21733 A30 1.74990 0.01306 0.00000 -0.02726 -0.02760 1.72230 D1 -3.11664 0.00288 0.00000 -0.00542 -0.00552 -3.12216 D2 -0.19380 0.00311 0.00000 -0.00736 -0.00738 -0.20117 D3 0.32287 -0.00783 0.00000 0.00452 0.00455 0.32742 D4 -3.03747 -0.00761 0.00000 0.00259 0.00269 -3.03478 D5 -1.80342 -0.01045 0.00000 0.00498 0.00484 -1.79858 D6 1.11942 -0.01023 0.00000 0.00305 0.00298 1.12241 D7 -0.80031 -0.00227 0.00000 -0.01484 -0.01455 -0.81486 D8 -2.81426 0.00080 0.00000 -0.04342 -0.04339 -2.85765 D9 1.32163 -0.01247 0.00000 0.02311 0.02292 1.34455 D10 1.56683 0.00132 0.00000 -0.02845 -0.02824 1.53859 D11 -0.44713 0.00439 0.00000 -0.05704 -0.05708 -0.50421 D12 -2.59442 -0.00888 0.00000 0.00949 0.00923 -2.58519 D13 -3.02139 -0.00519 0.00000 -0.00981 -0.00955 -3.03094 D14 1.24784 -0.00212 0.00000 -0.03839 -0.03839 1.20945 D15 -0.89946 -0.01539 0.00000 0.02814 0.02792 -0.87154 D16 0.18486 0.00146 0.00000 0.00350 0.00352 0.18839 D17 3.03219 0.00130 0.00000 0.02442 0.02429 3.05648 D18 -1.04692 0.00069 0.00000 0.02466 0.02431 -1.02262 D19 3.10894 0.00195 0.00000 0.00187 0.00198 3.11091 D20 -0.32692 0.00179 0.00000 0.02279 0.02274 -0.30418 D21 1.87715 0.00118 0.00000 0.02303 0.02276 1.89990 D22 -0.77133 -0.01122 0.00000 0.00367 0.00375 -0.76758 D23 1.61125 -0.01055 0.00000 0.01213 0.01209 1.62335 D24 -3.10122 -0.00282 0.00000 -0.00720 -0.00744 -3.10866 D25 -3.13096 0.00034 0.00000 0.00409 0.00415 -3.12682 D26 -0.74838 0.00101 0.00000 0.01255 0.01249 -0.73589 D27 0.82234 0.00874 0.00000 -0.00678 -0.00704 0.81529 D28 0.76291 0.00395 0.00000 -0.00293 -0.00276 0.76015 D29 -3.13769 0.00461 0.00000 0.00552 0.00559 -3.13210 D30 -1.56697 0.01235 0.00000 -0.01381 -0.01395 -1.58092 D31 -1.91480 -0.00714 0.00000 -0.03187 -0.03160 -1.94640 D32 0.87365 -0.00099 0.00000 -0.04751 -0.04712 0.82653 D33 -3.07271 -0.00082 0.00000 0.00589 0.00580 -3.06691 D34 -0.28427 0.00533 0.00000 -0.00975 -0.00972 -0.29399 D35 0.29509 -0.00849 0.00000 -0.02134 -0.02125 0.27384 D36 3.08353 -0.00235 0.00000 -0.03698 -0.03677 3.04676 D37 -0.97201 -0.00020 0.00000 -0.00381 -0.00357 -0.97558 D38 1.06078 -0.02528 0.00000 0.01806 0.01829 1.07907 D39 -2.89305 -0.00425 0.00000 0.00870 0.00859 -2.88446 D40 1.81301 0.00635 0.00000 -0.02226 -0.02203 1.79098 D41 -2.43739 -0.01873 0.00000 -0.00039 -0.00017 -2.43756 D42 -0.10803 0.00230 0.00000 -0.00975 -0.00987 -0.11790 Item Value Threshold Converged? Maximum Force 0.032390 0.000450 NO RMS Force 0.010591 0.000300 NO Maximum Displacement 0.207360 0.001800 NO RMS Displacement 0.046752 0.001200 NO Predicted change in Energy= 3.231115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791122 -0.118021 -0.206731 2 1 0 1.804572 -1.154134 -0.503561 3 1 0 2.484397 0.539739 -0.707727 4 6 0 1.234096 0.376746 0.973396 5 1 0 1.290205 1.443315 1.106530 6 6 0 0.411867 -0.285919 1.880092 7 1 0 0.143684 -1.323321 1.979206 8 1 0 0.232638 0.361663 2.723522 9 6 0 -0.541783 0.172345 -1.963748 10 1 0 -0.238599 1.204321 -1.993885 11 1 0 -0.389543 -0.448673 -2.831806 12 6 0 -1.332972 -0.443347 -1.006995 13 1 0 -1.491154 -1.505338 -1.079623 14 6 0 -1.511651 0.211880 0.220733 15 1 0 -1.986468 1.181496 0.276557 16 1 0 -1.900410 -0.212750 1.134041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077877 0.000000 3 H 1.079016 1.836587 0.000000 4 C 1.395626 2.202371 2.101426 0.000000 5 H 2.100796 3.098985 2.352461 1.076310 0.000000 6 C 2.507063 2.893998 3.416709 1.391863 2.088091 7 H 2.990840 2.991874 4.021137 2.256298 3.119351 8 H 3.353409 3.896496 4.107992 2.016454 2.214290 9 C 2.934939 3.065465 3.297019 3.438362 3.794489 10 H 3.010361 3.458023 3.083923 3.414449 3.465102 11 H 3.428652 3.276056 3.707857 4.218659 4.680990 12 C 3.241331 3.256202 3.953268 3.344299 3.861028 13 H 3.668777 3.364075 4.486163 3.896680 4.605407 14 C 3.346620 3.658952 4.115572 2.851807 3.186136 15 H 4.023990 4.520590 4.622694 3.391937 3.390278 16 H 3.928619 4.158706 4.815068 3.193499 3.594903 6 7 8 9 10 6 C 0.000000 7 H 1.076081 0.000000 8 H 1.078360 1.844205 0.000000 9 C 3.986798 4.272443 4.754584 0.000000 10 H 4.201383 4.724465 4.815192 1.076013 0.000000 11 H 4.782335 4.918860 5.648489 1.078131 1.859378 12 C 3.377058 3.445616 4.125038 1.385797 2.210524 13 H 3.724028 3.473077 4.573955 2.120755 3.122022 14 C 2.588666 2.861678 3.054330 2.390432 2.740463 15 H 3.236764 3.702792 3.403557 2.850345 2.865393 16 H 2.430755 2.475074 2.721451 3.404476 3.814922 11 12 13 14 15 11 H 0.000000 12 C 2.054270 0.000000 13 H 2.323841 1.076161 0.000000 14 C 3.318653 1.403056 2.154109 0.000000 15 H 3.856105 2.171330 3.050186 1.081075 0.000000 16 H 4.250450 2.226925 2.595878 1.079618 1.639087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996846 1.484834 0.200022 2 1 0 -0.748479 1.642962 1.236906 3 1 0 -1.079116 2.364581 -0.419294 4 6 0 -1.555026 0.319788 -0.328063 5 1 0 -1.723879 0.321531 -1.391044 6 6 0 -1.699831 -0.920057 0.287648 7 1 0 -1.572897 -1.232165 1.309619 8 1 0 -2.248186 -1.573269 -0.372261 9 6 0 1.840113 0.847917 -0.199815 10 1 0 1.638058 1.142076 -1.214925 11 1 0 2.423904 1.497506 0.432316 12 6 0 1.635686 -0.398514 0.370317 13 1 0 1.823848 -0.516993 1.423256 14 6 0 0.792890 -1.298624 -0.299057 15 1 0 1.027752 -1.656513 -1.291770 16 1 0 0.357078 -2.201779 0.100886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6204147 2.5471325 1.8445413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5747792178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 -0.002624 -0.001993 0.043837 Ang= -5.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723382. 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) = -231.518257214 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0035 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 -0.001728739 0.016639993 0.022643421 2 1 -0.002260644 0.004373326 0.006647087 3 1 -0.005305223 -0.004507567 -0.005909071 4 6 0.013603031 -0.030537441 -0.053678445 5 1 0.007907461 -0.002237316 0.005445516 6 6 -0.021377933 0.036954294 -0.015970558 7 1 0.010913257 0.003232949 -0.008271871 8 1 -0.014852184 -0.011687469 0.005016443 9 6 -0.019566001 -0.033197127 0.005671376 10 1 -0.005093043 -0.005400371 0.005330948 11 1 0.010541580 0.011076830 -0.004441874 12 6 0.049340170 0.028456827 0.012844563 13 1 -0.000582267 0.001787660 -0.001135261 14 6 -0.045673990 -0.006257539 0.055128058 15 1 0.032269618 0.017508199 -0.012632561 16 1 -0.008135094 -0.026205248 -0.016687773 ------------------------------------------------------------------- Cartesian Forces: Max 0.055128058 RMS 0.020751468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034423473 RMS 0.010468999 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00471 0.01017 0.01688 0.02148 0.02241 Eigenvalues --- 0.02304 0.02396 0.02734 0.02883 0.02897 Eigenvalues --- 0.03322 0.03666 0.04124 0.05217 0.05857 Eigenvalues --- 0.07017 0.07967 0.08902 0.10205 0.10465 Eigenvalues --- 0.11579 0.12545 0.13023 0.13687 0.14806 Eigenvalues --- 0.15691 0.17784 0.21287 0.35983 0.36030 Eigenvalues --- 0.36030 0.36032 0.36058 0.36059 0.36059 Eigenvalues --- 0.36106 0.36369 0.36370 0.41803 0.44676 Eigenvalues --- 0.45246 0.479891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D12 D23 D30 D11 1 0.24665 0.23527 0.23423 0.23351 0.22959 D26 D28 D24 D15 D9 1 0.22892 0.22727 0.22109 0.22046 0.21809 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00135 -0.00135 0.04334 0.03322 2 R2 0.00159 -0.00159 0.00582 0.01017 3 R3 0.03137 -0.03137 -0.01139 0.01688 4 R4 -0.59945 0.59945 0.00452 0.02148 5 R5 0.00001 -0.00001 0.00126 0.02241 6 R6 -0.02803 0.02803 -0.00171 0.02304 7 R7 -0.00125 0.00125 -0.00197 0.02396 8 R8 -0.00156 0.00156 0.00209 0.02734 9 R9 0.59763 -0.59763 0.00458 0.02883 10 R10 -0.00125 0.00125 0.00436 0.02897 11 R11 -0.00156 0.00156 -0.00469 0.00471 12 R12 -0.02869 0.02869 0.01098 0.03666 13 R13 0.00001 -0.00001 -0.00281 0.04124 14 R14 0.02328 -0.02328 -0.01301 0.05217 15 R15 0.00140 -0.00140 0.00038 0.05857 16 R16 0.00147 -0.00147 0.00020 0.07017 17 A1 -0.01144 0.01144 -0.00920 0.07967 18 A2 -0.01003 0.01003 -0.00547 0.08902 19 A3 -0.00651 0.00651 0.00410 0.10205 20 A4 0.00402 -0.00402 0.00855 0.10465 21 A5 -0.01656 0.01656 0.00004 0.11579 22 A6 0.08613 -0.08613 -0.00608 0.12545 23 A7 -0.00518 0.00518 -0.01071 0.13023 24 A8 0.01687 -0.01687 -0.00485 0.13687 25 A9 -0.01093 0.01093 -0.00094 0.14806 26 A10 0.01197 -0.01197 -0.00019 0.15691 27 A11 -0.01204 0.01204 0.00490 0.17784 28 A12 -0.06295 0.06295 0.02509 0.21287 29 A13 0.01211 -0.01211 0.00063 0.35983 30 A14 0.00529 -0.00529 -0.00032 0.36030 31 A15 0.01165 -0.01165 0.00010 0.36030 32 A16 -0.01826 0.01826 -0.00571 0.36032 33 A17 0.02612 -0.02612 -0.00013 0.36058 34 A18 -0.04465 0.04465 -0.00005 0.36059 35 A19 0.01545 -0.01545 -0.00175 0.36059 36 A20 -0.00476 0.00476 -0.00038 0.36106 37 A21 -0.00356 0.00356 -0.00028 0.36369 38 A22 -0.02195 0.02195 -0.00104 0.36370 39 A23 -0.02480 0.02480 -0.00234 0.41803 40 A24 0.02290 -0.02290 0.00576 0.44676 41 A25 0.13559 -0.13559 -0.00530 0.45246 42 A26 0.06212 -0.06212 0.01572 0.47989 43 A27 -0.11727 0.11727 0.000001000.00000 44 A28 0.02374 -0.02374 0.000001000.00000 45 A29 0.08569 -0.08569 0.000001000.00000 46 A30 -0.12985 0.12985 0.000001000.00000 47 D1 -0.01809 0.01809 0.000001000.00000 48 D2 -0.01543 0.01543 0.000001000.00000 49 D3 0.05053 -0.05053 0.000001000.00000 50 D4 0.05319 -0.05319 0.000001000.00000 51 D5 0.05748 -0.05748 0.000001000.00000 52 D6 0.06014 -0.06014 0.000001000.00000 53 D7 -0.01286 0.01286 0.000001000.00000 54 D8 -0.11425 0.11425 0.000001000.00000 55 D9 0.13654 -0.13654 0.000001000.00000 56 D10 -0.05694 0.05694 0.000001000.00000 57 D11 -0.15834 0.15834 0.000001000.00000 58 D12 0.09245 -0.09245 0.000001000.00000 59 D13 0.02069 -0.02069 0.000001000.00000 60 D14 -0.08071 0.08071 0.000001000.00000 61 D15 0.17008 -0.17008 0.000001000.00000 62 D16 -0.01785 0.01785 0.000001000.00000 63 D17 0.03710 -0.03710 0.000001000.00000 64 D18 0.06082 -0.06082 0.000001000.00000 65 D19 -0.01463 0.01463 0.000001000.00000 66 D20 0.04032 -0.04032 0.000001000.00000 67 D21 0.06403 -0.06403 0.000001000.00000 68 D22 0.04867 -0.04867 0.000001000.00000 69 D23 0.07799 -0.07799 0.000001000.00000 70 D24 0.01179 -0.01179 0.000001000.00000 71 D25 0.00938 -0.00938 0.000001000.00000 72 D26 0.03870 -0.03870 0.000001000.00000 73 D27 -0.02750 0.02750 0.000001000.00000 74 D28 -0.03200 0.03200 0.000001000.00000 75 D29 -0.00268 0.00268 0.000001000.00000 76 D30 -0.06888 0.06888 0.000001000.00000 77 D31 -0.05022 0.05022 0.000001000.00000 78 D32 -0.11390 0.11390 0.000001000.00000 79 D33 0.02867 -0.02867 0.000001000.00000 80 D34 -0.03501 0.03501 0.000001000.00000 81 D35 -0.01500 0.01500 0.000001000.00000 82 D36 -0.07868 0.07868 0.000001000.00000 83 D37 -0.00877 0.00877 0.000001000.00000 84 D38 0.13580 -0.13580 0.000001000.00000 85 D39 0.04798 -0.04798 0.000001000.00000 86 D40 -0.08355 0.08355 0.000001000.00000 87 D41 0.06102 -0.06102 0.000001000.00000 88 D42 -0.02680 0.02680 0.000001000.00000 RFO step: Lambda0=6.302426201D-02 Lambda=-1.87240292D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.03998750 RMS(Int)= 0.00517437 Iteration 2 RMS(Cart)= 0.00797826 RMS(Int)= 0.00018804 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00018792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03689 -0.00606 0.00000 -0.00120 -0.00120 2.03569 R2 2.03905 -0.00341 0.00000 -0.00044 -0.00044 2.03860 R3 2.63735 -0.03269 0.00000 0.00125 0.00145 2.63880 R4 6.32420 -0.00563 0.00000 -0.24995 -0.25009 6.07411 R5 2.03393 -0.00113 0.00000 -0.00021 -0.00021 2.03372 R6 2.63024 0.00837 0.00000 -0.00780 -0.00773 2.62251 R7 2.03350 -0.00660 0.00000 -0.00215 -0.00215 2.03135 R8 2.03780 -0.00063 0.00000 -0.00072 -0.00072 2.03708 R9 7.53396 -0.03442 0.00000 0.14521 0.14512 7.67908 R10 2.03337 -0.00676 0.00000 -0.00219 -0.00219 2.03118 R11 2.03737 -0.00132 0.00000 -0.00095 -0.00095 2.03643 R12 2.61878 -0.00398 0.00000 -0.01053 -0.01045 2.60833 R13 2.03365 -0.00160 0.00000 -0.00036 -0.00036 2.03329 R14 2.65139 0.01396 0.00000 0.00961 0.00981 2.66120 R15 2.04294 0.00088 0.00000 0.00081 0.00081 2.04375 R16 2.04018 -0.00088 0.00000 0.00020 0.00020 2.04038 A1 2.03767 -0.00147 0.00000 -0.00371 -0.00368 2.03398 A2 2.18783 -0.00080 0.00000 -0.00246 -0.00250 2.18533 A3 1.71353 -0.00113 0.00000 -0.00627 -0.00634 1.70719 A4 2.01855 0.00482 0.00000 0.00295 0.00286 2.02141 A5 2.25661 0.00701 0.00000 -0.00063 -0.00082 2.25579 A6 1.00410 -0.01397 0.00000 0.02089 0.02120 1.02530 A7 2.02094 -0.00820 0.00000 -0.00221 -0.00218 2.01876 A8 2.23678 0.01872 0.00000 0.00714 0.00711 2.24390 A9 2.00646 -0.01019 0.00000 -0.00485 -0.00484 2.00161 A10 2.29991 -0.01276 0.00000 -0.01007 -0.01025 2.28967 A11 1.89841 0.01248 0.00000 0.01160 0.01159 1.91000 A12 0.99859 -0.00072 0.00000 -0.02339 -0.02327 0.97532 A13 2.05497 -0.00006 0.00000 0.00274 0.00275 2.05772 A14 1.71126 -0.00617 0.00000 -0.00120 -0.00124 1.71002 A15 2.27223 0.00470 0.00000 0.00379 0.00368 2.27590 A16 1.64070 0.00056 0.00000 -0.00870 -0.00853 1.63217 A17 2.31351 0.00665 0.00000 0.01365 0.01332 2.32684 A18 0.95189 -0.01642 0.00000 -0.02675 -0.02662 0.92527 A19 2.08300 -0.00445 0.00000 0.00322 0.00318 2.08618 A20 2.22221 -0.01273 0.00000 -0.00910 -0.00943 2.21278 A21 1.96122 0.01817 0.00000 0.00994 0.01005 1.97127 A22 2.06663 -0.01170 0.00000 -0.01224 -0.01246 2.05417 A23 2.05935 0.02985 0.00000 0.00644 0.00669 2.06604 A24 2.09577 -0.01463 0.00000 0.00089 0.00080 2.09656 A25 1.28337 -0.01263 0.00000 0.03479 0.03484 1.31821 A26 2.12759 -0.01749 0.00000 0.00178 0.00098 2.12857 A27 2.00938 0.01247 0.00000 -0.02573 -0.02628 1.98309 A28 2.11761 0.00180 0.00000 0.01125 0.01102 2.12863 A29 2.21733 -0.00647 0.00000 0.01870 0.01911 2.23644 A30 1.72230 0.01369 0.00000 -0.02936 -0.02967 1.69263 D1 -3.12216 0.00240 0.00000 -0.00720 -0.00729 -3.12946 D2 -0.20117 0.00256 0.00000 -0.00753 -0.00754 -0.20872 D3 0.32742 -0.00722 0.00000 0.00568 0.00575 0.33317 D4 -3.03478 -0.00706 0.00000 0.00534 0.00550 -3.02928 D5 -1.79858 -0.01107 0.00000 0.00421 0.00412 -1.79446 D6 1.12241 -0.01090 0.00000 0.00387 0.00387 1.12627 D7 -0.81486 -0.00195 0.00000 -0.01683 -0.01660 -0.83145 D8 -2.85765 0.00260 0.00000 -0.04911 -0.04906 -2.90672 D9 1.34455 -0.01426 0.00000 0.01769 0.01752 1.36207 D10 1.53859 0.00131 0.00000 -0.03170 -0.03155 1.50704 D11 -0.50421 0.00586 0.00000 -0.06398 -0.06402 -0.56823 D12 -2.58519 -0.01100 0.00000 0.00282 0.00257 -2.58262 D13 -3.03094 -0.00592 0.00000 -0.01188 -0.01167 -3.04261 D14 1.20945 -0.00137 0.00000 -0.04417 -0.04413 1.16531 D15 -0.87154 -0.01823 0.00000 0.02263 0.02245 -0.84908 D16 0.18839 0.00170 0.00000 0.00365 0.00368 0.19207 D17 3.05648 0.00112 0.00000 0.02401 0.02390 3.08038 D18 -1.02262 -0.00010 0.00000 0.02335 0.02304 -0.99958 D19 3.11091 0.00203 0.00000 0.00358 0.00370 3.11461 D20 -0.30418 0.00146 0.00000 0.02394 0.02391 -0.28027 D21 1.89990 0.00024 0.00000 0.02328 0.02306 1.92296 D22 -0.76758 -0.01060 0.00000 0.00388 0.00394 -0.76364 D23 1.62335 -0.01032 0.00000 0.01195 0.01192 1.63527 D24 -3.10866 -0.00247 0.00000 -0.00763 -0.00786 -3.11652 D25 -3.12682 0.00053 0.00000 0.00529 0.00532 -3.12149 D26 -0.73589 0.00082 0.00000 0.01336 0.01331 -0.72258 D27 0.81529 0.00866 0.00000 -0.00622 -0.00647 0.80882 D28 0.76015 0.00398 0.00000 -0.00201 -0.00187 0.75829 D29 -3.13210 0.00426 0.00000 0.00605 0.00611 -3.12599 D30 -1.58092 0.01211 0.00000 -0.01352 -0.01367 -1.59459 D31 -1.94640 -0.00526 0.00000 -0.03172 -0.03147 -1.97787 D32 0.82653 0.00175 0.00000 -0.04565 -0.04528 0.78125 D33 -3.06691 -0.00142 0.00000 0.00447 0.00440 -3.06252 D34 -0.29399 0.00559 0.00000 -0.00946 -0.00941 -0.30341 D35 0.27384 -0.00727 0.00000 -0.02011 -0.02003 0.25381 D36 3.04676 -0.00027 0.00000 -0.03403 -0.03384 3.01292 D37 -0.97558 0.00111 0.00000 -0.00427 -0.00410 -0.97968 D38 1.07907 -0.02611 0.00000 0.01618 0.01644 1.09551 D39 -2.88446 -0.00605 0.00000 0.00468 0.00454 -2.87992 D40 1.79098 0.00909 0.00000 -0.02127 -0.02110 1.76988 D41 -2.43756 -0.01813 0.00000 -0.00082 -0.00055 -2.43812 D42 -0.11790 0.00193 0.00000 -0.01232 -0.01246 -0.13036 Item Value Threshold Converged? Maximum Force 0.034423 0.000450 NO RMS Force 0.010469 0.000300 NO Maximum Displacement 0.194317 0.001800 NO RMS Displacement 0.045780 0.001200 NO Predicted change in Energy= 7.148656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731774 -0.116078 -0.202542 2 1 0 1.738592 -1.151858 -0.498448 3 1 0 2.420720 0.536377 -0.715792 4 6 0 1.203455 0.376376 0.992567 5 1 0 1.268090 1.442239 1.126581 6 6 0 0.401134 -0.276466 1.917762 7 1 0 0.136035 -1.313372 2.018015 8 1 0 0.221228 0.373721 2.758550 9 6 0 -0.547699 0.171161 -2.008068 10 1 0 -0.240821 1.200973 -2.033060 11 1 0 -0.403481 -0.447306 -2.878692 12 6 0 -1.310581 -0.440497 -1.033891 13 1 0 -1.470515 -1.501290 -1.116641 14 6 0 -1.439792 0.198485 0.214376 15 1 0 -1.910558 1.166857 0.315806 16 1 0 -1.797582 -0.219323 1.143476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077241 0.000000 3 H 1.078782 1.833760 0.000000 4 C 1.396395 2.201135 2.103765 0.000000 5 H 2.099981 3.097003 2.354459 1.076197 0.000000 6 C 2.508389 2.897098 3.416877 1.387771 2.081232 7 H 2.985090 2.987784 4.014356 2.246369 3.109596 8 H 3.360018 3.903565 4.115249 2.020761 2.213815 9 C 2.922059 3.042443 3.258047 3.480297 3.839108 10 H 2.996089 3.436411 3.043137 3.452581 3.509750 11 H 3.439593 3.278785 3.690783 4.271691 4.733575 12 C 3.170538 3.176506 3.870152 3.330795 3.855110 13 H 3.606805 3.286736 4.410723 3.889024 4.603951 14 C 3.214280 3.526141 3.985340 2.761156 3.116354 15 H 3.896304 4.399517 4.496851 3.283283 3.291959 16 H 3.778726 4.008748 4.671405 3.063308 3.487035 6 7 8 9 10 6 C 0.000000 7 H 1.074942 0.000000 8 H 1.077977 1.844433 0.000000 9 C 4.063594 4.345189 4.832486 0.000000 10 H 4.266606 4.782798 4.884400 1.074854 0.000000 11 H 4.866473 5.001887 5.730867 1.077630 1.859671 12 C 3.416011 3.488372 4.170371 1.380266 2.199352 13 H 3.769730 3.527376 4.625448 2.107920 3.107121 14 C 2.552667 2.832323 3.043438 2.394960 2.737423 15 H 3.161228 3.638351 3.337750 2.872139 2.882075 16 H 2.331766 2.387600 2.652500 3.412757 3.811971 11 12 13 14 15 11 H 0.000000 12 C 2.055764 0.000000 13 H 2.313929 1.075969 0.000000 14 C 3.325365 1.408249 2.159117 0.000000 15 H 3.883506 2.182943 3.060156 1.081505 0.000000 16 H 4.263018 2.242100 2.618881 1.079723 1.618424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845951 1.507472 0.209345 2 1 0 -0.578140 1.632170 1.245287 3 1 0 -0.848076 2.398639 -0.398592 4 6 0 -1.526135 0.408701 -0.319778 5 1 0 -1.704641 0.437696 -1.380672 6 6 0 -1.793280 -0.814088 0.279662 7 1 0 -1.689802 -1.140595 1.298576 8 1 0 -2.392286 -1.415873 -0.384478 9 6 0 1.938102 0.721285 -0.202219 10 1 0 1.749346 1.037587 -1.211989 11 1 0 2.581156 1.313063 0.428310 12 6 0 1.606970 -0.495862 0.358174 13 1 0 1.798965 -0.631785 1.408113 14 6 0 0.647363 -1.294009 -0.293962 15 1 0 0.809226 -1.685758 -1.288943 16 1 0 0.111831 -2.146132 0.097056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7826494 2.5350238 1.8590503 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4344935587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999290 -0.003301 -0.001668 0.037495 Ang= -4.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723469. 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) = -231.510909802 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0033 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 0.004338784 0.015767423 0.023496007 2 1 -0.002227252 0.003800806 0.006391614 3 1 -0.004925424 -0.004167389 -0.005042832 4 6 0.017742475 -0.026196651 -0.057829317 5 1 0.007990808 -0.001819551 0.004764806 6 6 -0.021346172 0.032886714 -0.017479645 7 1 0.010449255 0.002370475 -0.007416901 8 1 -0.014338738 -0.011155633 0.004854903 9 6 -0.016350813 -0.028627791 0.007346756 10 1 -0.004191877 -0.004572163 0.004509088 11 1 0.009091794 0.010970347 -0.004708285 12 6 0.048109052 0.024560946 0.018413051 13 1 -0.001456748 0.001438138 0.000142949 14 6 -0.053371214 -0.004006603 0.057642289 15 1 0.032129785 0.018501090 -0.016014668 16 1 -0.011643713 -0.029750158 -0.019069813 ------------------------------------------------------------------- Cartesian Forces: Max 0.057829317 RMS 0.021231136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037182198 RMS 0.010521597 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 --- 0.00424 0.00694 0.01252 0.02152 0.02183 Eigenvalues --- 0.02266 0.02327 0.02791 0.02838 0.02842 Eigenvalues --- 0.03046 0.03750 0.04790 0.05234 0.05995 Eigenvalues --- 0.07244 0.07958 0.08880 0.10205 0.10586 Eigenvalues --- 0.11621 0.12728 0.13065 0.13811 0.14788 Eigenvalues --- 0.15699 0.18041 0.21265 0.35983 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36059 0.36059 Eigenvalues --- 0.36106 0.36369 0.36370 0.41776 0.44677 Eigenvalues --- 0.45426 0.480241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D11 D12 D8 D10 1 0.37744 -0.29474 -0.26589 -0.25596 -0.25180 D14 D9 D7 D15 D13 1 -0.23657 -0.22711 -0.21302 -0.20772 -0.19363 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00142 0.00034 -0.00442 0.00424 2 R2 0.00162 -0.00008 -0.02240 0.00694 3 R3 0.03164 -0.00274 -0.03297 0.01252 4 R4 -0.59223 0.00697 0.00981 0.02152 5 R5 0.00003 0.00060 0.00421 0.02183 6 R6 -0.02804 0.00054 -0.00071 0.02266 7 R7 -0.00115 0.00037 -0.00317 0.02327 8 R8 -0.00154 -0.00040 -0.00020 0.02791 9 R9 0.59447 0.37744 0.00928 0.02838 10 R10 -0.00114 0.00040 0.00541 0.02842 11 R11 -0.00153 -0.00064 0.01701 0.03046 12 R12 -0.02882 0.00279 0.02159 0.03750 13 R13 0.00004 0.00045 0.02558 0.04790 14 R14 0.02233 0.00121 -0.02006 0.05234 15 R15 0.00138 0.00105 0.01105 0.05995 16 R16 0.00147 -0.00016 0.00450 0.07244 17 A1 -0.01172 -0.01098 -0.03084 0.07958 18 A2 -0.00993 -0.01255 0.00065 0.08880 19 A3 -0.00688 -0.01756 0.00894 0.10205 20 A4 0.00250 0.01298 0.02061 0.10586 21 A5 -0.01664 0.00130 -0.00048 0.11621 22 A6 0.08947 0.05618 -0.01274 0.12728 23 A7 -0.00450 0.00849 -0.02244 0.13065 24 A8 0.01576 -0.01069 -0.00862 0.13811 25 A9 -0.01008 0.00579 -0.00325 0.14788 26 A10 0.01097 -0.00806 0.00033 0.15699 27 A11 -0.01208 0.00357 0.00100 0.18041 28 A12 -0.06137 -0.03321 0.04445 0.21265 29 A13 0.01169 0.00610 0.00161 0.35983 30 A14 0.00521 0.02168 -0.00121 0.36030 31 A15 0.01210 -0.01198 0.00130 0.36030 32 A16 -0.01686 -0.02142 -0.00948 0.36033 33 A17 0.02541 0.02078 -0.00022 0.36058 34 A18 -0.04199 0.00899 0.00041 0.36059 35 A19 0.01441 0.00056 -0.00341 0.36059 36 A20 -0.00542 0.00463 -0.00099 0.36106 37 A21 -0.00335 -0.00459 -0.00052 0.36369 38 A22 -0.02407 -0.00470 -0.00134 0.36370 39 A23 -0.02618 0.02626 -0.00228 0.41776 40 A24 0.02502 -0.01298 0.01149 0.44677 41 A25 0.13797 0.02620 -0.02257 0.45426 42 A26 0.05949 0.01561 0.03156 0.48024 43 A27 -0.12361 -0.01656 0.000001000.00000 44 A28 0.02775 0.02308 0.000001000.00000 45 A29 0.08895 -0.02144 0.000001000.00000 46 A30 -0.13863 -0.01850 0.000001000.00000 47 D1 -0.01930 -0.07480 0.000001000.00000 48 D2 -0.01405 -0.05311 0.000001000.00000 49 D3 0.05296 -0.03453 0.000001000.00000 50 D4 0.05821 -0.01283 0.000001000.00000 51 D5 0.05654 -0.04149 0.000001000.00000 52 D6 0.06179 -0.01979 0.000001000.00000 53 D7 -0.01032 -0.21302 0.000001000.00000 54 D8 -0.12466 -0.25596 0.000001000.00000 55 D9 0.13595 -0.22711 0.000001000.00000 56 D10 -0.05433 -0.25180 0.000001000.00000 57 D11 -0.16867 -0.29474 0.000001000.00000 58 D12 0.09194 -0.26589 0.000001000.00000 59 D13 0.02228 -0.19363 0.000001000.00000 60 D14 -0.09206 -0.23657 0.000001000.00000 61 D15 0.16855 -0.20772 0.000001000.00000 62 D16 -0.01964 -0.06550 0.000001000.00000 63 D17 0.03237 -0.05644 0.000001000.00000 64 D18 0.05765 -0.07105 0.000001000.00000 65 D19 -0.01388 -0.04367 0.000001000.00000 66 D20 0.03812 -0.03462 0.000001000.00000 67 D21 0.06341 -0.04922 0.000001000.00000 68 D22 0.04902 -0.15365 0.000001000.00000 69 D23 0.07832 -0.16074 0.000001000.00000 70 D24 0.01204 -0.17570 0.000001000.00000 71 D25 0.00949 -0.14139 0.000001000.00000 72 D26 0.03879 -0.14847 0.000001000.00000 73 D27 -0.02749 -0.16344 0.000001000.00000 74 D28 -0.03210 -0.16908 0.000001000.00000 75 D29 -0.00280 -0.17616 0.000001000.00000 76 D30 -0.06908 -0.19112 0.000001000.00000 77 D31 -0.04641 -0.09849 0.000001000.00000 78 D32 -0.11020 -0.07783 0.000001000.00000 79 D33 0.02881 -0.06609 0.000001000.00000 80 D34 -0.03498 -0.04543 0.000001000.00000 81 D35 -0.01041 -0.07004 0.000001000.00000 82 D36 -0.07420 -0.04937 0.000001000.00000 83 D37 -0.00947 -0.08141 0.000001000.00000 84 D38 0.14076 -0.04691 0.000001000.00000 85 D39 0.04577 -0.07988 0.000001000.00000 86 D40 -0.08625 -0.05809 0.000001000.00000 87 D41 0.06398 -0.02359 0.000001000.00000 88 D42 -0.03101 -0.05655 0.000001000.00000 RFO step: Lambda0=7.021450912D-03 Lambda=-6.52820046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.11528278 RMS(Int)= 0.04394518 Iteration 2 RMS(Cart)= 0.05011234 RMS(Int)= 0.00338507 Iteration 3 RMS(Cart)= 0.00145627 RMS(Int)= 0.00311086 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00311086 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00311086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03569 -0.00542 0.00000 -0.00930 -0.00930 2.02639 R2 2.03860 -0.00327 0.00000 -0.00556 -0.00556 2.03305 R3 2.63880 -0.03718 0.00000 -0.05156 -0.04550 2.59330 R4 6.07411 0.00447 0.00000 0.04595 0.04250 6.11661 R5 2.03372 -0.00073 0.00000 -0.00118 -0.00118 2.03254 R6 2.62251 0.01094 0.00000 0.01463 0.01966 2.64216 R7 2.03135 -0.00556 0.00000 -0.00957 -0.00957 2.02178 R8 2.03708 -0.00055 0.00000 -0.00104 -0.00104 2.03604 R9 7.67908 -0.03561 0.00000 0.10248 0.09789 7.77697 R10 2.03118 -0.00568 0.00000 -0.00974 -0.00974 2.02144 R11 2.03643 -0.00128 0.00000 -0.00232 -0.00232 2.03411 R12 2.60833 0.00128 0.00000 0.00171 0.00624 2.61457 R13 2.03329 -0.00121 0.00000 -0.00198 -0.00198 2.03130 R14 2.66120 0.00825 0.00000 0.00986 0.01583 2.67704 R15 2.04375 0.00108 0.00000 0.00202 0.00202 2.04577 R16 2.04038 -0.00104 0.00000 -0.00180 -0.00180 2.03858 A1 2.03398 -0.00082 0.00000 -0.00928 -0.00732 2.02666 A2 2.18533 0.00023 0.00000 -0.01211 -0.01123 2.17410 A3 1.70719 -0.00220 0.00000 -0.03046 -0.03284 1.67435 A4 2.02141 0.00285 0.00000 0.02558 0.02152 2.04293 A5 2.25579 0.00696 0.00000 0.02601 0.02347 2.27926 A6 1.02530 -0.01118 0.00000 0.00017 0.00855 1.03385 A7 2.01876 -0.00708 0.00000 0.00200 -0.00128 2.01748 A8 2.24390 0.01560 0.00000 0.00728 0.01412 2.25801 A9 2.00161 -0.00824 0.00000 -0.00498 -0.00840 1.99321 A10 2.28967 -0.01196 0.00000 -0.06883 -0.06754 2.22213 A11 1.91000 0.01194 0.00000 0.06761 0.06515 1.97514 A12 0.97532 -0.00115 0.00000 -0.02795 -0.02215 0.95317 A13 2.05772 -0.00028 0.00000 0.00017 0.00106 2.05878 A14 1.71002 -0.00529 0.00000 0.00505 0.00400 1.71402 A15 2.27590 0.00422 0.00000 -0.00893 -0.01008 2.26583 A16 1.63217 0.00081 0.00000 -0.02792 -0.02803 1.60415 A17 2.32684 0.00534 0.00000 0.03743 0.03451 2.36135 A18 0.92527 -0.01336 0.00000 -0.02853 -0.02378 0.90149 A19 2.08618 -0.00420 0.00000 -0.01402 -0.01264 2.07354 A20 2.21278 -0.01136 0.00000 -0.03287 -0.03218 2.18060 A21 1.97127 0.01612 0.00000 0.05102 0.04822 2.01949 A22 2.05417 -0.00952 0.00000 -0.02608 -0.03068 2.02349 A23 2.06604 0.02778 0.00000 0.10707 0.11302 2.17906 A24 2.09656 -0.01419 0.00000 -0.05176 -0.05579 2.04077 A25 1.31821 -0.01412 0.00000 -0.05062 -0.04210 1.27611 A26 2.12857 -0.01807 0.00000 -0.07259 -0.07367 2.05490 A27 1.98309 0.01610 0.00000 0.05863 0.05373 2.03682 A28 2.12863 0.00223 0.00000 0.03380 0.02805 2.15668 A29 2.23644 -0.00852 0.00000 -0.07867 -0.07853 2.15792 A30 1.69263 0.01436 0.00000 0.07111 0.07460 1.76724 D1 -3.12946 0.00188 0.00000 -0.08057 -0.08333 3.07040 D2 -0.20872 0.00205 0.00000 -0.05650 -0.05712 -0.26584 D3 0.33317 -0.00633 0.00000 -0.09496 -0.09370 0.23947 D4 -3.02928 -0.00616 0.00000 -0.07089 -0.06750 -3.09678 D5 -1.79446 -0.01126 0.00000 -0.11524 -0.11476 -1.90922 D6 1.12627 -0.01108 0.00000 -0.09117 -0.08855 1.03772 D7 -0.83145 -0.00169 0.00000 -0.28121 -0.27880 -1.11025 D8 -2.90672 0.00463 0.00000 -0.28862 -0.29016 3.08631 D9 1.36207 -0.01603 0.00000 -0.38517 -0.38328 0.97879 D10 1.50704 0.00101 0.00000 -0.30939 -0.30970 1.19734 D11 -0.56823 0.00733 0.00000 -0.31680 -0.32106 -0.88929 D12 -2.58262 -0.01333 0.00000 -0.41335 -0.41418 -2.99681 D13 -3.04261 -0.00655 0.00000 -0.28653 -0.28441 2.95616 D14 1.16531 -0.00023 0.00000 -0.29394 -0.29577 0.86954 D15 -0.84908 -0.02089 0.00000 -0.39049 -0.38890 -1.23798 D16 0.19207 0.00178 0.00000 -0.04821 -0.04872 0.14335 D17 3.08038 0.00112 0.00000 -0.04871 -0.05121 3.02917 D18 -0.99958 -0.00065 0.00000 -0.09717 -0.10072 -1.10030 D19 3.11461 0.00204 0.00000 -0.02361 -0.02211 3.09250 D20 -0.28027 0.00138 0.00000 -0.02412 -0.02460 -0.30487 D21 1.92296 -0.00039 0.00000 -0.07258 -0.07411 1.84885 D22 -0.76364 -0.00994 0.00000 -0.24716 -0.24769 -1.01133 D23 1.63527 -0.01023 0.00000 -0.27096 -0.27337 1.36189 D24 -3.11652 -0.00188 0.00000 -0.24742 -0.24701 2.91966 D25 -3.12149 0.00071 0.00000 -0.16697 -0.16675 2.99494 D26 -0.72258 0.00043 0.00000 -0.19077 -0.19244 -0.91502 D27 0.80882 0.00877 0.00000 -0.16723 -0.16607 0.64275 D28 0.75829 0.00389 0.00000 -0.16422 -0.16279 0.59550 D29 -3.12599 0.00360 0.00000 -0.18802 -0.18847 2.96873 D30 -1.59459 0.01195 0.00000 -0.16448 -0.16211 -1.75669 D31 -1.97787 -0.00306 0.00000 -0.14553 -0.14260 -2.12047 D32 0.78125 0.00490 0.00000 -0.07692 -0.07008 0.71116 D33 -3.06252 -0.00204 0.00000 -0.10177 -0.10418 3.11649 D34 -0.30341 0.00592 0.00000 -0.03316 -0.03166 -0.33507 D35 0.25381 -0.00579 0.00000 -0.12911 -0.12841 0.12540 D36 3.01292 0.00217 0.00000 -0.06051 -0.05589 2.95703 D37 -0.97968 0.00230 0.00000 -0.09930 -0.09958 -1.07927 D38 1.09551 -0.02696 0.00000 -0.21213 -0.21168 0.88382 D39 -2.87992 -0.00774 0.00000 -0.13665 -0.14063 -3.02055 D40 1.76988 0.01181 0.00000 -0.02204 -0.02028 1.74960 D41 -2.43812 -0.01745 0.00000 -0.13486 -0.13238 -2.57050 D42 -0.13036 0.00178 0.00000 -0.05939 -0.06133 -0.19168 Item Value Threshold Converged? Maximum Force 0.037182 0.000450 NO RMS Force 0.010522 0.000300 NO Maximum Displacement 0.636236 0.001800 NO RMS Displacement 0.156123 0.001200 NO Predicted change in Energy=-3.257276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738359 -0.234127 -0.160594 2 1 0 1.736873 -1.295372 -0.314290 3 1 0 2.414285 0.332688 -0.776451 4 6 0 1.231667 0.392435 0.950233 5 1 0 1.369536 1.458543 0.985774 6 6 0 0.383451 -0.109229 1.942074 7 1 0 0.069529 -1.123341 2.075013 8 1 0 0.234518 0.576932 2.759296 9 6 0 -0.578108 0.286143 -2.039828 10 1 0 -0.380146 1.337180 -2.020136 11 1 0 -0.360441 -0.265885 -2.937900 12 6 0 -1.259094 -0.410450 -1.057339 13 1 0 -1.397298 -1.461348 -1.236132 14 6 0 -1.457517 0.046208 0.268905 15 1 0 -1.849165 1.025626 0.512455 16 1 0 -1.896449 -0.556005 1.048918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072318 0.000000 3 H 1.075842 1.822926 0.000000 4 C 1.372316 2.168627 2.093703 0.000000 5 H 2.077335 3.067433 2.337624 1.075572 0.000000 6 C 2.504514 2.886151 3.421982 1.398173 2.084414 7 H 2.928076 2.918629 3.968469 2.216590 3.089107 8 H 3.383063 3.899939 4.160835 2.073899 2.282736 9 C 3.027907 3.292083 3.248493 3.496720 3.784456 10 H 3.227223 3.784444 3.219411 3.509071 3.480174 11 H 3.481293 3.513104 3.567809 4.252737 4.621870 12 C 3.133683 3.211079 3.758307 3.298312 3.818002 13 H 3.534854 3.271142 4.237692 3.889494 4.595432 14 C 3.236770 3.513415 4.020658 2.795674 3.240496 15 H 3.861386 4.350886 4.507600 3.175549 3.281994 16 H 3.844263 3.950447 4.764890 3.270228 3.837844 6 7 8 9 10 6 C 0.000000 7 H 1.069879 0.000000 8 H 1.077427 1.840215 0.000000 9 C 4.115393 4.397498 4.876116 0.000000 10 H 4.286524 4.798605 4.878397 1.069699 0.000000 11 H 4.938832 5.103861 5.789849 1.076405 1.847294 12 C 3.432954 3.476361 4.215745 1.383571 2.180307 13 H 3.885909 3.637239 4.772929 2.090627 3.079126 14 C 2.492553 2.638511 3.057237 2.482172 2.840254 15 H 2.883796 3.277351 3.096991 2.945602 2.944334 16 H 2.489032 2.289063 2.958033 3.462310 3.911830 11 12 13 14 15 11 H 0.000000 12 C 2.089254 0.000000 13 H 2.323836 1.074920 0.000000 14 C 3.403612 1.416627 2.131077 0.000000 15 H 3.973569 2.207884 3.073561 1.082573 0.000000 16 H 4.282313 2.205386 2.508038 1.078769 1.670803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858569 1.493022 0.330684 2 1 0 -0.699886 1.527412 1.390638 3 1 0 -0.756008 2.426567 -0.194111 4 6 0 -1.499543 0.473921 -0.327981 5 1 0 -1.639270 0.619012 -1.384523 6 6 0 -1.814214 -0.812441 0.120509 7 1 0 -1.713790 -1.195472 1.114413 8 1 0 -2.420270 -1.367760 -0.576030 9 6 0 1.990129 0.695439 -0.315073 10 1 0 1.829555 0.898067 -1.353058 11 1 0 2.619282 1.359872 0.251799 12 6 0 1.593502 -0.458200 0.337668 13 1 0 1.850509 -0.520936 1.379525 14 6 0 0.604885 -1.356302 -0.134435 15 1 0 0.599326 -1.768083 -1.135618 16 1 0 0.233407 -2.191306 0.438728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7278019 2.5134804 1.8362745 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8428494691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000021 0.001496 0.006123 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723301. 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) = -231.540637813 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009800988 0.017588237 0.020048410 2 1 -0.006278499 0.000489398 0.001062970 3 1 -0.003109963 -0.002995139 -0.003375981 4 6 0.016904285 -0.016705512 -0.038926944 5 1 0.005501391 0.000007741 0.003700993 6 6 -0.032567487 0.014606713 -0.033547272 7 1 0.013371054 -0.002897219 -0.000010471 8 1 -0.012474543 -0.006174751 0.000353956 9 6 -0.020523203 -0.029386653 0.026209759 10 1 0.002319129 -0.000546190 0.004400801 11 1 0.001878003 0.008273708 -0.001947190 12 6 0.042182890 0.016647802 0.000439546 13 1 -0.000608877 -0.000426001 0.000524956 14 6 -0.030670361 0.009876624 0.053215020 15 1 0.019935299 0.008413241 -0.014073635 16 1 -0.005660107 -0.016771999 -0.018074918 ------------------------------------------------------------------- Cartesian Forces: Max 0.053215020 RMS 0.017730158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042273928 RMS 0.008728046 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 --- 0.00380 0.00839 0.01179 0.02134 0.02147 Eigenvalues --- 0.02225 0.02440 0.02710 0.02825 0.02866 Eigenvalues --- 0.03061 0.03685 0.04682 0.05121 0.06148 Eigenvalues --- 0.07051 0.08514 0.08835 0.10019 0.10419 Eigenvalues --- 0.11712 0.12590 0.13176 0.13698 0.15342 Eigenvalues --- 0.15777 0.18532 0.21227 0.35987 0.36030 Eigenvalues --- 0.36030 0.36039 0.36058 0.36059 0.36062 Eigenvalues --- 0.36107 0.36369 0.36371 0.41546 0.44718 Eigenvalues --- 0.45484 0.479791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D23 D12 D15 D24 1 0.40463 0.23517 0.22927 0.22622 0.22616 D29 D30 D22 D9 D28 1 0.22322 0.21421 0.21392 0.20345 0.20197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00155 -0.00209 -0.02736 0.00380 2 R2 0.00170 0.00042 -0.01162 0.00839 3 R3 0.03174 0.01553 -0.03387 0.01179 4 R4 -0.59366 0.03741 0.00180 0.02134 5 R5 0.00004 -0.00141 0.00901 0.02147 6 R6 -0.02892 -0.02030 -0.00105 0.02225 7 R7 -0.00102 -0.00124 -0.00015 0.02440 8 R8 -0.00153 0.00268 0.01341 0.02710 9 R9 0.59740 0.40463 0.00648 0.02825 10 R10 -0.00101 -0.00332 0.01239 0.02866 11 R11 -0.00150 0.00253 0.01289 0.03061 12 R12 -0.03662 0.01960 0.01873 0.03685 13 R13 0.00006 -0.00119 0.01634 0.04682 14 R14 0.01485 -0.01210 -0.01871 0.05121 15 R15 0.00135 0.00616 0.00370 0.06148 16 R16 0.00150 0.00161 -0.00698 0.07051 17 A1 -0.01202 0.00250 0.00711 0.08514 18 A2 -0.01091 0.01525 -0.00144 0.08835 19 A3 -0.00483 0.02962 -0.00028 0.10019 20 A4 0.00454 -0.04420 0.01010 0.10419 21 A5 -0.01989 -0.01662 0.00503 0.11712 22 A6 0.08722 0.06721 -0.00403 0.12590 23 A7 0.00350 -0.01036 -0.01061 0.13176 24 A8 -0.00298 0.01978 -0.00784 0.13698 25 A9 0.00034 -0.00432 0.00001 0.15342 26 A10 0.01150 0.01115 0.00202 0.15777 27 A11 -0.01514 0.02328 0.02559 0.18532 28 A12 -0.05643 -0.04330 0.02259 0.21227 29 A13 0.01401 -0.00873 -0.00253 0.35987 30 A14 0.00032 -0.04113 0.00095 0.36030 31 A15 0.01183 0.01636 0.00043 0.36030 32 A16 -0.01377 0.01590 -0.00169 0.36039 33 A17 0.02470 -0.01264 -0.00068 0.36058 34 A18 -0.04589 0.02236 -0.00196 0.36059 35 A19 0.01381 0.00636 -0.00225 0.36062 36 A20 -0.00451 0.01456 -0.00140 0.36107 37 A21 -0.00409 -0.02571 -0.00024 0.36369 38 A22 -0.01868 -0.00950 0.00090 0.36371 39 A23 -0.01722 0.00636 0.00145 0.41546 40 A24 0.01634 0.00198 -0.01866 0.44718 41 A25 0.14180 0.02761 -0.01646 0.45484 42 A26 0.05150 -0.03423 0.02884 0.47979 43 A27 -0.11189 0.00770 0.000001000.00000 44 A28 0.03593 0.00572 0.000001000.00000 45 A29 0.08116 0.03130 0.000001000.00000 46 A30 -0.13802 -0.02926 0.000001000.00000 47 D1 -0.01798 -0.01275 0.000001000.00000 48 D2 -0.01209 0.02022 0.000001000.00000 49 D3 0.05433 0.08898 0.000001000.00000 50 D4 0.06022 0.12196 0.000001000.00000 51 D5 0.06029 0.07710 0.000001000.00000 52 D6 0.06619 0.11007 0.000001000.00000 53 D7 -0.01217 0.15763 0.000001000.00000 54 D8 -0.11150 0.13749 0.000001000.00000 55 D9 0.14339 0.20345 0.000001000.00000 56 D10 -0.05576 0.18345 0.000001000.00000 57 D11 -0.15509 0.16331 0.000001000.00000 58 D12 0.09980 0.22927 0.000001000.00000 59 D13 0.02557 0.18041 0.000001000.00000 60 D14 -0.07377 0.16026 0.000001000.00000 61 D15 0.18112 0.22622 0.000001000.00000 62 D16 -0.01596 -0.02565 0.000001000.00000 63 D17 0.03351 0.09227 0.000001000.00000 64 D18 0.05414 0.09719 0.000001000.00000 65 D19 -0.00984 0.00635 0.000001000.00000 66 D20 0.03963 0.12427 0.000001000.00000 67 D21 0.06027 0.12919 0.000001000.00000 68 D22 0.04896 0.21392 0.000001000.00000 69 D23 0.08024 0.23517 0.000001000.00000 70 D24 0.00685 0.22616 0.000001000.00000 71 D25 0.01084 0.14811 0.000001000.00000 72 D26 0.04212 0.16936 0.000001000.00000 73 D27 -0.03126 0.16035 0.000001000.00000 74 D28 -0.02698 0.20197 0.000001000.00000 75 D29 0.00430 0.22322 0.000001000.00000 76 D30 -0.06909 0.21421 0.000001000.00000 77 D31 -0.04207 0.06236 0.000001000.00000 78 D32 -0.11322 0.05806 0.000001000.00000 79 D33 0.03477 0.02471 0.000001000.00000 80 D34 -0.03639 0.02042 0.000001000.00000 81 D35 -0.00724 0.06202 0.000001000.00000 82 D36 -0.07840 0.05772 0.000001000.00000 83 D37 -0.00106 0.09439 0.000001000.00000 84 D38 0.14290 0.06931 0.000001000.00000 85 D39 0.05450 0.07078 0.000001000.00000 86 D40 -0.07852 0.08823 0.000001000.00000 87 D41 0.06545 0.06316 0.000001000.00000 88 D42 -0.02296 0.06462 0.000001000.00000 RFO step: Lambda0=2.932466761D-02 Lambda=-4.97507966D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12551255 RMS(Int)= 0.04454232 Iteration 2 RMS(Cart)= 0.05016687 RMS(Int)= 0.00354239 Iteration 3 RMS(Cart)= 0.00151238 RMS(Int)= 0.00329321 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00329321 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00329321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02639 -0.00063 0.00000 -0.00511 -0.00511 2.02127 R2 2.03305 -0.00160 0.00000 -0.00313 -0.00313 2.02992 R3 2.59330 -0.02640 0.00000 -0.02678 -0.02105 2.57225 R4 6.11661 -0.00039 0.00000 0.07342 0.06925 6.18586 R5 2.03254 0.00084 0.00000 -0.00094 -0.00094 2.03159 R6 2.64216 0.01906 0.00000 0.00658 0.01174 2.65390 R7 2.02178 -0.00118 0.00000 -0.00538 -0.00538 2.01640 R8 2.03604 -0.00194 0.00000 -0.00047 -0.00047 2.03557 R9 7.77697 -0.04227 0.00000 -0.07939 -0.08338 7.69358 R10 2.02144 -0.00003 0.00000 -0.00541 -0.00541 2.01603 R11 2.03411 -0.00224 0.00000 -0.00100 -0.00100 2.03311 R12 2.61457 -0.01290 0.00000 -0.00592 -0.00049 2.61408 R13 2.03130 0.00041 0.00000 -0.00137 -0.00137 2.02993 R14 2.67704 0.01535 0.00000 0.00702 0.01220 2.68924 R15 2.04577 -0.00277 0.00000 -0.00004 -0.00004 2.04573 R16 2.03858 -0.00140 0.00000 -0.00098 -0.00098 2.03760 A1 2.02666 -0.00139 0.00000 0.00939 0.00990 2.03656 A2 2.17410 -0.00420 0.00000 0.00433 0.00573 2.17983 A3 1.67435 -0.00183 0.00000 0.02715 0.02620 1.70054 A4 2.04293 0.00868 0.00000 -0.01650 -0.01924 2.02369 A5 2.27926 0.00767 0.00000 0.01316 0.00922 2.28848 A6 1.03385 -0.01667 0.00000 -0.04425 -0.03785 0.99600 A7 2.01748 -0.00133 0.00000 -0.00605 -0.00919 2.00829 A8 2.25801 0.00382 0.00000 0.01510 0.02076 2.27877 A9 1.99321 -0.00246 0.00000 -0.00318 -0.00603 1.98718 A10 2.22213 -0.00374 0.00000 -0.03568 -0.03649 2.18564 A11 1.97514 0.00079 0.00000 0.07800 0.07548 2.05063 A12 0.95317 0.00913 0.00000 0.00688 0.01517 0.96834 A13 2.05878 0.00137 0.00000 -0.02094 -0.02245 2.03633 A14 1.71402 -0.00179 0.00000 -0.05881 -0.06323 1.65078 A15 2.26583 -0.00272 0.00000 -0.00214 -0.00618 2.25965 A16 1.60415 0.00112 0.00000 0.02714 0.02595 1.63010 A17 2.36135 0.00576 0.00000 -0.00563 -0.00783 2.35352 A18 0.90149 -0.01628 0.00000 -0.04854 -0.04098 0.86051 A19 2.07354 -0.00387 0.00000 -0.00832 -0.00694 2.06661 A20 2.18060 -0.01137 0.00000 -0.03280 -0.02964 2.15096 A21 2.01949 0.01603 0.00000 0.04136 0.03646 2.05595 A22 2.02349 -0.00292 0.00000 -0.01564 -0.02054 2.00295 A23 2.17906 0.01214 0.00000 0.04853 0.05615 2.23521 A24 2.04077 -0.00707 0.00000 -0.01607 -0.02008 2.02069 A25 1.27611 -0.00315 0.00000 -0.04140 -0.03440 1.24171 A26 2.05490 -0.00755 0.00000 -0.11236 -0.11469 1.94021 A27 2.03682 0.00339 0.00000 0.06888 0.06634 2.10316 A28 2.15668 -0.00201 0.00000 -0.00503 -0.01316 2.14352 A29 2.15792 -0.00863 0.00000 -0.02730 -0.02765 2.13027 A30 1.76724 0.01255 0.00000 0.07466 0.07846 1.84570 D1 3.07040 0.00494 0.00000 0.02916 0.02781 3.09822 D2 -0.26584 0.00475 0.00000 0.06747 0.06826 -0.19758 D3 0.23947 -0.00685 0.00000 0.03843 0.03994 0.27941 D4 -3.09678 -0.00703 0.00000 0.07675 0.08039 -3.01639 D5 -1.90922 -0.00896 0.00000 0.02641 0.02804 -1.88118 D6 1.03772 -0.00914 0.00000 0.06473 0.06849 1.10621 D7 -1.11025 0.00120 0.00000 0.23096 0.23244 -0.87782 D8 3.08631 0.00445 0.00000 0.24885 0.24550 -2.95137 D9 0.97879 -0.00997 0.00000 0.17924 0.18066 1.15945 D10 1.19734 0.00373 0.00000 0.29209 0.29243 1.48977 D11 -0.88929 0.00697 0.00000 0.30997 0.30550 -0.58379 D12 -2.99681 -0.00744 0.00000 0.24036 0.24065 -2.75615 D13 2.95616 -0.00025 0.00000 0.22975 0.23133 -3.09570 D14 0.86954 0.00300 0.00000 0.24763 0.24439 1.11393 D15 -1.23798 -0.01142 0.00000 0.17803 0.17955 -1.05843 D16 0.14335 0.00642 0.00000 0.05266 0.05361 0.19696 D17 3.02917 -0.00063 0.00000 0.15096 0.14784 -3.10618 D18 -1.10030 -0.00401 0.00000 0.10428 0.10218 -0.99812 D19 3.09250 0.00633 0.00000 0.09025 0.09334 -3.09735 D20 -0.30487 -0.00072 0.00000 0.18855 0.18756 -0.11730 D21 1.84885 -0.00410 0.00000 0.14186 0.14191 1.99075 D22 -1.01133 -0.00528 0.00000 0.25923 0.25768 -0.75365 D23 1.36189 -0.00427 0.00000 0.27854 0.27540 1.63730 D24 2.91966 0.00067 0.00000 0.30107 0.30054 -3.06299 D25 2.99494 0.00191 0.00000 0.26064 0.25990 -3.02835 D26 -0.91502 0.00292 0.00000 0.27995 0.27762 -0.63740 D27 0.64275 0.00786 0.00000 0.30248 0.30275 0.94550 D28 0.59550 0.00511 0.00000 0.38085 0.38179 0.97729 D29 2.96873 0.00612 0.00000 0.40016 0.39951 -2.91495 D30 -1.75669 0.01106 0.00000 0.42270 0.42464 -1.33205 D31 -2.12047 -0.00342 0.00000 0.05986 0.06300 -2.05747 D32 0.71116 0.00322 0.00000 0.11967 0.12549 0.83665 D33 3.11649 0.00018 0.00000 0.02929 0.02794 -3.13875 D34 -0.33507 0.00682 0.00000 0.08910 0.09044 -0.24463 D35 0.12540 -0.00587 0.00000 0.02751 0.02905 0.15445 D36 2.95703 0.00077 0.00000 0.08732 0.09155 3.04858 D37 -1.07927 -0.00526 0.00000 0.09096 0.08941 -0.98986 D38 0.88382 -0.01609 0.00000 -0.06829 -0.06693 0.81690 D39 -3.02055 -0.00804 0.00000 0.03093 0.02757 -2.99298 D40 1.74960 0.00214 0.00000 0.15152 0.15254 1.90214 D41 -2.57050 -0.00869 0.00000 -0.00773 -0.00379 -2.57429 D42 -0.19168 -0.00064 0.00000 0.09149 0.09071 -0.10097 Item Value Threshold Converged? Maximum Force 0.042274 0.000450 NO RMS Force 0.008728 0.000300 NO Maximum Displacement 0.446755 0.001800 NO RMS Displacement 0.163020 0.001200 NO Predicted change in Energy=-8.229382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741981 -0.082753 -0.209174 2 1 0 1.750316 -1.110358 -0.505868 3 1 0 2.434722 0.569100 -0.708244 4 6 0 1.213297 0.387782 0.953535 5 1 0 1.328020 1.445045 1.111065 6 6 0 0.400065 -0.243841 1.908525 7 1 0 0.196012 -1.290449 1.947672 8 1 0 0.069661 0.344956 2.747849 9 6 0 -0.533788 0.122288 -2.037244 10 1 0 -0.211464 1.138168 -2.084504 11 1 0 -0.405287 -0.496505 -2.907929 12 6 0 -1.264095 -0.393193 -0.981553 13 1 0 -1.514118 -1.433864 -1.073138 14 6 0 -1.480386 0.184715 0.300790 15 1 0 -1.770070 1.218869 0.436915 16 1 0 -1.954864 -0.359959 1.101304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069612 0.000000 3 H 1.074185 1.824814 0.000000 4 C 1.361177 2.159322 2.070330 0.000000 5 H 2.061204 3.053341 2.302597 1.075073 0.000000 6 C 2.512238 2.898848 3.412943 1.404386 2.085517 7 H 2.915568 2.910009 3.940005 2.199918 3.076407 8 H 3.423970 3.940712 4.193844 2.128214 2.339385 9 C 2.926261 3.013579 3.282976 3.473839 3.889456 10 H 2.970430 3.375876 3.036483 3.438417 3.560316 11 H 3.473504 3.285321 3.746969 4.279332 4.788140 12 C 3.119205 3.134849 3.831704 3.239130 3.804896 13 H 3.629616 3.329111 4.442786 3.855462 4.597456 14 C 3.273415 3.572862 4.061277 2.779071 3.183099 15 H 3.800809 4.325188 4.406117 3.139758 3.178647 16 H 3.932030 4.107854 4.837983 3.258558 3.746394 6 7 8 9 10 6 C 0.000000 7 H 1.067033 0.000000 8 H 1.077178 1.825047 0.000000 9 C 4.071269 4.290454 4.828131 0.000000 10 H 4.269450 4.724687 4.905084 1.066835 0.000000 11 H 4.889853 4.956690 5.737722 1.075876 1.840584 12 C 3.338307 3.393721 4.028922 1.383312 2.160926 13 H 3.737722 3.474249 4.502498 2.076573 3.055342 14 C 2.510890 2.774642 2.901106 2.523163 2.865112 15 H 3.002440 3.527683 3.080382 2.975289 2.965353 16 H 2.492144 2.491670 2.703094 3.478866 3.928512 11 12 13 14 15 11 H 0.000000 12 C 2.111669 0.000000 13 H 2.339788 1.074195 0.000000 14 C 3.451924 1.423083 2.123350 0.000000 15 H 3.999140 2.206084 3.063129 1.082553 0.000000 16 H 4.300440 2.194667 2.464899 1.078250 1.722864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829248 1.525203 0.196806 2 1 0 -0.548790 1.648156 1.221646 3 1 0 -0.847523 2.412647 -0.408158 4 6 0 -1.494300 0.448658 -0.304752 5 1 0 -1.733151 0.507881 -1.351281 6 6 0 -1.779901 -0.798961 0.273328 7 1 0 -1.650723 -1.043897 1.303803 8 1 0 -2.299875 -1.520987 -0.333812 9 6 0 1.964918 0.736205 -0.168057 10 1 0 1.775587 1.080566 -1.159877 11 1 0 2.627950 1.310168 0.455212 12 6 0 1.544496 -0.495715 0.300100 13 1 0 1.806655 -0.702368 1.321110 14 6 0 0.597471 -1.380937 -0.287004 15 1 0 0.609796 -1.640192 -1.337983 16 1 0 0.239459 -2.258688 0.226809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6328700 2.6067149 1.8567421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4691523858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001287 -0.003476 -0.000733 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723443. 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) = -231.551207151 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010815099 0.003823965 0.014413006 2 1 -0.002792130 -0.001407252 0.002257194 3 1 -0.003997945 -0.002049583 -0.008033282 4 6 0.009884647 -0.002028488 -0.014744386 5 1 0.004005834 0.001059094 0.003403741 6 6 -0.038281733 0.020070370 -0.041272607 7 1 0.006946817 -0.004307682 -0.001760294 8 1 0.000969388 -0.004334719 -0.000809093 9 6 -0.020737553 -0.011403432 0.036679267 10 1 0.000668365 0.002642836 0.000801394 11 1 0.003524921 0.004018412 0.000926377 12 6 0.030303228 0.006203608 -0.003101421 13 1 -0.000881738 -0.002371071 0.001551546 14 6 -0.012695934 -0.001826163 0.032977075 15 1 0.021767448 0.002617349 -0.007276591 16 1 -0.009498717 -0.010707245 -0.016011925 ------------------------------------------------------------------- Cartesian Forces: Max 0.041272607 RMS 0.014152412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042729879 RMS 0.007242742 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 --- 0.00524 0.00769 0.01092 0.02095 0.02127 Eigenvalues --- 0.02200 0.02601 0.02641 0.02648 0.02832 Eigenvalues --- 0.03139 0.03629 0.04495 0.04506 0.06335 Eigenvalues --- 0.07118 0.08757 0.09108 0.09743 0.10447 Eigenvalues --- 0.11878 0.12417 0.13250 0.13746 0.15620 Eigenvalues --- 0.15865 0.18503 0.21249 0.35985 0.36030 Eigenvalues --- 0.36030 0.36041 0.36058 0.36059 0.36061 Eigenvalues --- 0.36106 0.36369 0.36371 0.41571 0.44656 Eigenvalues --- 0.45606 0.480301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D29 D11 D10 D23 1 0.30207 0.29445 0.26140 0.25915 0.25202 R9 D28 D9 D30 D26 1 -0.24631 0.24070 0.22088 0.21986 0.21237 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00156 -0.00138 0.00569 0.00524 2 R2 0.00172 0.00092 -0.02343 0.00769 3 R3 0.03043 0.01728 -0.03993 0.01092 4 R4 -0.60095 -0.00243 0.00014 0.02095 5 R5 0.00004 0.00120 0.00886 0.02127 6 R6 -0.03155 -0.01109 -0.00112 0.02200 7 R7 -0.00102 0.00388 -0.00178 0.02601 8 R8 -0.00154 -0.00250 0.01834 0.02641 9 R9 0.60235 -0.24631 -0.00376 0.02648 10 R10 -0.00102 0.00101 0.01029 0.02832 11 R11 -0.00151 -0.00095 0.00150 0.03139 12 R12 -0.03308 0.00684 -0.01747 0.03629 13 R13 0.00006 0.00263 0.01125 0.04495 14 R14 0.01975 -0.01250 -0.00386 0.04506 15 R15 0.00137 -0.00227 -0.01066 0.06335 16 R16 0.00151 -0.00218 -0.00845 0.07118 17 A1 -0.01124 0.01313 0.00545 0.08757 18 A2 -0.01031 0.03314 -0.00732 0.09108 19 A3 -0.00722 0.03280 0.00402 0.09743 20 A4 0.00294 -0.04979 0.00718 0.10447 21 A5 -0.01488 0.01241 0.00124 0.11878 22 A6 0.08608 -0.04376 0.00181 0.12417 23 A7 -0.00258 -0.00803 -0.00806 0.13250 24 A8 0.00689 0.02224 -0.00542 0.13746 25 A9 -0.00376 -0.01182 -0.00330 0.15620 26 A10 0.01134 -0.00487 0.00000 0.15865 27 A11 -0.02036 0.02085 0.02571 0.18503 28 A12 -0.05937 0.03644 0.00785 0.21249 29 A13 0.01582 -0.00898 -0.00377 0.35985 30 A14 0.00462 -0.07606 -0.00061 0.36030 31 A15 0.01162 0.02374 0.00111 0.36030 32 A16 -0.01560 0.02499 0.00226 0.36041 33 A17 0.02410 -0.00154 -0.00296 0.36058 34 A18 -0.04499 0.00050 -0.00014 0.36059 35 A19 0.01408 0.00960 -0.00423 0.36061 36 A20 -0.00491 0.03273 -0.00237 0.36106 37 A21 -0.00399 -0.04642 0.00035 0.36369 38 A22 -0.00640 0.00043 0.00316 0.36371 39 A23 -0.02605 0.00616 -0.00348 0.41571 40 A24 0.01729 -0.00761 0.01247 0.44656 41 A25 0.13772 0.00944 0.00245 0.45606 42 A26 0.05206 -0.12111 0.00685 0.48030 43 A27 -0.10304 0.06648 0.000001000.00000 44 A28 0.04488 -0.02398 0.000001000.00000 45 A29 0.07887 0.03783 0.000001000.00000 46 A30 -0.13994 0.01373 0.000001000.00000 47 D1 -0.01936 0.00417 0.000001000.00000 48 D2 -0.01506 0.02320 0.000001000.00000 49 D3 0.05012 0.01602 0.000001000.00000 50 D4 0.05442 0.03505 0.000001000.00000 51 D5 0.05624 -0.01482 0.000001000.00000 52 D6 0.06054 0.00421 0.000001000.00000 53 D7 -0.02664 0.17795 0.000001000.00000 54 D8 -0.10120 0.18020 0.000001000.00000 55 D9 0.14113 0.22088 0.000001000.00000 56 D10 -0.07192 0.25915 0.000001000.00000 57 D11 -0.14648 0.26140 0.000001000.00000 58 D12 0.09586 0.30207 0.000001000.00000 59 D13 0.00899 0.14615 0.000001000.00000 60 D14 -0.06557 0.14840 0.000001000.00000 61 D15 0.17677 0.18908 0.000001000.00000 62 D16 -0.01755 -0.00354 0.000001000.00000 63 D17 0.03516 0.04895 0.000001000.00000 64 D18 0.04780 0.07505 0.000001000.00000 65 D19 -0.01323 0.01553 0.000001000.00000 66 D20 0.03949 0.06802 0.000001000.00000 67 D21 0.05213 0.09413 0.000001000.00000 68 D22 0.04658 0.19828 0.000001000.00000 69 D23 0.07629 0.25202 0.000001000.00000 70 D24 0.00501 0.17743 0.000001000.00000 71 D25 0.00722 0.15862 0.000001000.00000 72 D26 0.03692 0.21237 0.000001000.00000 73 D27 -0.03436 0.13778 0.000001000.00000 74 D28 -0.03166 0.24070 0.000001000.00000 75 D29 -0.00195 0.29445 0.000001000.00000 76 D30 -0.07323 0.21986 0.000001000.00000 77 D31 -0.04228 0.02397 0.000001000.00000 78 D32 -0.11530 0.01771 0.000001000.00000 79 D33 0.03307 0.02211 0.000001000.00000 80 D34 -0.03995 0.01585 0.000001000.00000 81 D35 -0.00850 0.05350 0.000001000.00000 82 D36 -0.08152 0.04724 0.000001000.00000 83 D37 0.00107 0.12064 0.000001000.00000 84 D38 0.13507 -0.01522 0.000001000.00000 85 D39 0.05656 0.04026 0.000001000.00000 86 D40 -0.07548 0.11531 0.000001000.00000 87 D41 0.05852 -0.02055 0.000001000.00000 88 D42 -0.01999 0.03493 0.000001000.00000 RFO step: Lambda0=8.876813988D-03 Lambda=-5.26825401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.12096878 RMS(Int)= 0.02634972 Iteration 2 RMS(Cart)= 0.03232691 RMS(Int)= 0.00190128 Iteration 3 RMS(Cart)= 0.00057522 RMS(Int)= 0.00183012 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00183012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02127 0.00070 0.00000 0.00235 0.00235 2.02363 R2 2.02992 -0.00009 0.00000 -0.00105 -0.00105 2.02886 R3 2.57225 -0.00670 0.00000 -0.02781 -0.02538 2.54687 R4 6.18586 -0.00312 0.00000 -0.00391 -0.00535 6.18051 R5 2.03159 0.00197 0.00000 0.00135 0.00135 2.03294 R6 2.65390 0.00768 0.00000 0.02130 0.02364 2.67755 R7 2.01640 0.00283 0.00000 -0.00002 -0.00002 2.01638 R8 2.03557 -0.00330 0.00000 -0.00245 -0.00245 2.03312 R9 7.69358 -0.04273 0.00000 -0.17903 -0.18122 7.51236 R10 2.01603 0.00268 0.00000 0.00302 0.00302 2.01905 R11 2.03311 -0.00264 0.00000 -0.00283 -0.00283 2.03028 R12 2.61408 -0.01120 0.00000 -0.02785 -0.02547 2.58861 R13 2.02993 0.00237 0.00000 0.00062 0.00062 2.03055 R14 2.68924 0.00334 0.00000 0.01512 0.01760 2.70684 R15 2.04573 -0.00424 0.00000 -0.00581 -0.00581 2.03992 R16 2.03760 -0.00230 0.00000 -0.00132 -0.00132 2.03628 A1 2.03656 -0.00192 0.00000 -0.01243 -0.01286 2.02370 A2 2.17983 -0.00249 0.00000 -0.03875 -0.04045 2.13938 A3 1.70054 -0.00135 0.00000 -0.04114 -0.04409 1.65645 A4 2.02369 0.00744 0.00000 0.07903 0.07607 2.09976 A5 2.28848 0.00645 0.00000 0.00846 0.00860 2.29708 A6 0.99600 -0.01457 0.00000 -0.04492 -0.04016 0.95584 A7 2.00829 0.00101 0.00000 0.01947 0.01716 2.02545 A8 2.27877 0.00077 0.00000 -0.03783 -0.03312 2.24565 A9 1.98718 -0.00184 0.00000 0.01465 0.01197 1.99914 A10 2.18564 -0.00252 0.00000 -0.02070 -0.02351 2.16212 A11 2.05063 -0.00194 0.00000 -0.00673 -0.00876 2.04187 A12 0.96834 0.01203 0.00000 0.01697 0.01913 0.98748 A13 2.03633 0.00322 0.00000 0.01143 0.00990 2.04624 A14 1.65078 -0.00378 0.00000 0.07267 0.07545 1.72623 A15 2.25965 -0.00256 0.00000 -0.03322 -0.03496 2.22469 A16 1.63010 0.00085 0.00000 -0.02174 -0.02411 1.60598 A17 2.35352 0.00473 0.00000 0.00863 0.00889 2.36242 A18 0.86051 -0.01160 0.00000 -0.04356 -0.03902 0.82149 A19 2.06661 -0.00286 0.00000 -0.01650 -0.01630 2.05031 A20 2.15096 -0.00480 0.00000 -0.04301 -0.04346 2.10750 A21 2.05595 0.00842 0.00000 0.06863 0.06653 2.12248 A22 2.00295 0.00132 0.00000 0.00798 0.00708 2.01003 A23 2.23521 0.00519 0.00000 0.00100 0.00319 2.23841 A24 2.02069 -0.00567 0.00000 -0.00267 -0.00411 2.01659 A25 1.24171 0.00384 0.00000 -0.03484 -0.03316 1.20854 A26 1.94021 -0.01122 0.00000 0.07078 0.07101 2.01122 A27 2.10316 0.00400 0.00000 -0.02583 -0.03140 2.07175 A28 2.14352 -0.00423 0.00000 0.00947 0.00963 2.15314 A29 2.13027 -0.00623 0.00000 -0.06950 -0.07183 2.05844 A30 1.84570 0.01022 0.00000 0.04124 0.04120 1.88690 D1 3.09822 0.00287 0.00000 0.01754 0.01522 3.11343 D2 -0.19758 0.00219 0.00000 -0.01210 -0.01379 -0.21137 D3 0.27941 -0.00797 0.00000 -0.08344 -0.08342 0.19598 D4 -3.01639 -0.00864 0.00000 -0.11308 -0.11243 -3.12882 D5 -1.88118 -0.01012 0.00000 -0.05091 -0.05093 -1.93211 D6 1.10621 -0.01080 0.00000 -0.08055 -0.07994 1.02627 D7 -0.87782 -0.00097 0.00000 -0.19614 -0.19548 -1.07330 D8 -2.95137 0.00066 0.00000 -0.18507 -0.18382 -3.13519 D9 1.15945 -0.00669 0.00000 -0.29180 -0.28966 0.86979 D10 1.48977 0.00083 0.00000 -0.26516 -0.26652 1.22325 D11 -0.58379 0.00247 0.00000 -0.25409 -0.25485 -0.83864 D12 -2.75615 -0.00489 0.00000 -0.36081 -0.36069 -3.11684 D13 -3.09570 -0.00361 0.00000 -0.19225 -0.19313 2.99436 D14 1.11393 -0.00198 0.00000 -0.18118 -0.18146 0.93246 D15 -1.05843 -0.00933 0.00000 -0.28791 -0.28730 -1.34574 D16 0.19696 0.00444 0.00000 0.04993 0.04837 0.24533 D17 -3.10618 -0.00466 0.00000 -0.07010 -0.07124 3.10577 D18 -0.99812 -0.00449 0.00000 -0.10431 -0.10582 -1.10394 D19 -3.09735 0.00397 0.00000 0.02099 0.02017 -3.07718 D20 -0.11730 -0.00513 0.00000 -0.09904 -0.09944 -0.21674 D21 1.99075 -0.00496 0.00000 -0.13326 -0.13403 1.85673 D22 -0.75365 -0.00465 0.00000 -0.24400 -0.24173 -0.99538 D23 1.63730 -0.00311 0.00000 -0.29719 -0.29682 1.34048 D24 -3.06299 -0.00468 0.00000 -0.23444 -0.23207 2.98813 D25 -3.02835 0.00123 0.00000 -0.14825 -0.14757 3.10727 D26 -0.63740 0.00277 0.00000 -0.20145 -0.20265 -0.84005 D27 0.94550 0.00120 0.00000 -0.13870 -0.13790 0.80760 D28 0.97729 0.00274 0.00000 -0.22251 -0.22157 0.75572 D29 -2.91495 0.00428 0.00000 -0.27571 -0.27665 3.09158 D30 -1.33205 0.00271 0.00000 -0.21295 -0.21190 -1.54395 D31 -2.05747 -0.00686 0.00000 -0.06117 -0.06097 -2.11844 D32 0.83665 -0.00350 0.00000 -0.02984 -0.02820 0.80846 D33 -3.13875 -0.00081 0.00000 -0.02701 -0.02968 3.11475 D34 -0.24463 0.00255 0.00000 0.00432 0.00309 -0.24154 D35 0.15445 -0.00653 0.00000 -0.09713 -0.09738 0.05707 D36 3.04858 -0.00317 0.00000 -0.06579 -0.06461 2.98397 D37 -0.98986 -0.00309 0.00000 -0.14067 -0.14308 -1.13294 D38 0.81690 -0.01356 0.00000 -0.07742 -0.07821 0.73869 D39 -2.99298 -0.01041 0.00000 -0.09762 -0.10095 -3.09393 D40 1.90214 0.00115 0.00000 -0.10778 -0.10886 1.79328 D41 -2.57429 -0.00932 0.00000 -0.04454 -0.04399 -2.61827 D42 -0.10097 -0.00617 0.00000 -0.06474 -0.06673 -0.16770 Item Value Threshold Converged? Maximum Force 0.042730 0.000450 NO RMS Force 0.007243 0.000300 NO Maximum Displacement 0.418997 0.001800 NO RMS Displacement 0.134634 0.001200 NO Predicted change in Energy=-2.231992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767596 -0.196084 -0.179287 2 1 0 1.733470 -1.255746 -0.329906 3 1 0 2.440691 0.347377 -0.815111 4 6 0 1.211479 0.402848 0.892362 5 1 0 1.331193 1.470285 0.952056 6 6 0 0.320587 -0.143868 1.848923 7 1 0 0.135576 -1.188792 1.960475 8 1 0 0.015976 0.499101 2.655972 9 6 0 -0.567555 0.230079 -2.007881 10 1 0 -0.386179 1.282783 -1.986323 11 1 0 -0.309347 -0.299070 -2.906557 12 6 0 -1.194809 -0.394127 -0.962242 13 1 0 -1.354348 -1.449136 -1.089140 14 6 0 -1.444347 0.114394 0.353397 15 1 0 -1.783655 1.120817 0.546427 16 1 0 -1.916327 -0.540860 1.066836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070857 0.000000 3 H 1.073628 1.818128 0.000000 4 C 1.347745 2.125405 2.104638 0.000000 5 H 2.060867 3.039161 2.369555 1.075787 0.000000 6 C 2.492027 2.824855 3.439947 1.416896 2.105038 7 H 2.868369 2.793490 3.921383 2.198124 3.084980 8 H 3.404431 3.865842 4.236824 2.132795 2.361424 9 C 2.996382 3.212164 3.238210 3.406791 3.728885 10 H 3.176661 3.698751 3.199674 3.407877 3.408606 11 H 3.429621 3.424539 3.514932 4.151793 4.550922 12 C 3.070519 3.117219 3.713265 3.140851 3.677126 13 H 3.484897 3.185665 4.207715 3.733586 4.461124 14 C 3.270586 3.527422 4.063645 2.725271 3.146499 15 H 3.856459 4.334302 4.505229 3.099351 3.160528 16 H 3.904226 3.972778 4.828488 3.271727 3.821553 6 7 8 9 10 6 C 0.000000 7 H 1.067024 0.000000 8 H 1.075883 1.829482 0.000000 9 C 3.975371 4.272638 4.707909 0.000000 10 H 4.152585 4.685950 4.725123 1.068433 0.000000 11 H 4.799531 4.967651 5.628911 1.074378 1.831664 12 C 3.203389 3.308125 3.918587 1.369833 2.124772 13 H 3.625100 3.404086 4.438386 2.069515 3.034085 14 C 2.327723 2.603296 2.753615 2.521464 2.821196 15 H 2.779165 3.319228 2.841722 2.965940 2.897239 16 H 2.402717 2.329959 2.709366 3.444912 3.871539 11 12 13 14 15 11 H 0.000000 12 C 2.138561 0.000000 13 H 2.391168 1.074523 0.000000 14 C 3.476561 1.432399 2.129234 0.000000 15 H 4.014070 2.217628 3.076368 1.079481 0.000000 16 H 4.292867 2.158535 2.406038 1.077552 1.746311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868898 1.524959 0.278133 2 1 0 -0.696177 1.545702 1.334765 3 1 0 -0.754909 2.461109 -0.235002 4 6 0 -1.438446 0.473525 -0.343573 5 1 0 -1.586710 0.575414 -1.404211 6 6 0 -1.688017 -0.825804 0.163433 7 1 0 -1.642304 -1.079175 1.198929 8 1 0 -2.188409 -1.517599 -0.491206 9 6 0 1.960011 0.696279 -0.259331 10 1 0 1.807624 0.869940 -1.302485 11 1 0 2.558709 1.407445 0.279272 12 6 0 1.487610 -0.442638 0.337450 13 1 0 1.713346 -0.537628 1.383691 14 6 0 0.544446 -1.388798 -0.179261 15 1 0 0.554508 -1.740265 -1.199872 16 1 0 0.254091 -2.210090 0.455003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203093 2.7317478 1.9279798 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 216.5776638250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.006401 0.005755 -0.000820 Ang= 0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723642. 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) = -231.576082041 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0033 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 0.008101290 0.003055409 0.015463016 2 1 -0.003424335 -0.001481571 -0.000917728 3 1 -0.003432339 0.000474621 -0.001694599 4 6 0.019600572 0.000384303 -0.018366929 5 1 0.002906242 0.000757050 0.003730045 6 6 -0.046885099 0.016766968 -0.050422901 7 1 0.008986010 -0.004468951 0.001856037 8 1 -0.001048129 -0.004571629 0.000133944 9 6 -0.017215255 -0.010109759 0.037613732 10 1 0.004204806 0.002854215 -0.000075726 11 1 -0.003160003 0.000687812 0.001537245 12 6 0.028510264 0.004908042 -0.018593562 13 1 -0.000619918 -0.002208271 0.002226278 14 6 0.002090533 -0.006013242 0.048355511 15 1 0.013222377 0.002639877 -0.008010598 16 1 -0.011837017 -0.003674873 -0.012833764 ------------------------------------------------------------------- Cartesian Forces: Max 0.050422901 RMS 0.015958458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043959455 RMS 0.008278488 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 --- -0.00119 0.00809 0.01051 0.02105 0.02126 Eigenvalues --- 0.02191 0.02583 0.02658 0.02717 0.02829 Eigenvalues --- 0.03173 0.03593 0.04303 0.04943 0.06443 Eigenvalues --- 0.06950 0.09054 0.09264 0.09688 0.10200 Eigenvalues --- 0.11820 0.12043 0.13288 0.13987 0.15709 Eigenvalues --- 0.15795 0.18197 0.21307 0.35985 0.36030 Eigenvalues --- 0.36030 0.36039 0.36056 0.36059 0.36060 Eigenvalues --- 0.36106 0.36369 0.36371 0.41210 0.44643 Eigenvalues --- 0.45314 0.479341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D15 D12 D24 D9 1 0.39548 0.28629 0.25494 0.23672 0.23454 D13 D23 D30 D10 D14 1 0.21325 0.19610 0.18774 0.18190 0.17740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00127 -0.00393 -0.03963 -0.00119 2 R2 0.00154 0.00262 -0.01849 0.00809 3 R3 0.02302 0.02656 -0.03371 0.01051 4 R4 -0.60098 0.02601 0.00435 0.02105 5 R5 0.00000 0.00065 0.00740 0.02126 6 R6 -0.03594 -0.03009 -0.00155 0.02191 7 R7 -0.00134 -0.00045 0.01427 0.02583 8 R8 -0.00157 -0.00015 -0.00743 0.02658 9 R9 0.61310 0.39548 0.00965 0.02717 10 R10 -0.00133 -0.00431 0.00563 0.02829 11 R11 -0.00158 0.00158 0.00094 0.03173 12 R12 -0.04891 0.01812 0.01568 0.03593 13 R13 -0.00001 0.00032 0.00614 0.04303 14 R14 0.00564 -0.03954 -0.00176 0.04943 15 R15 0.00140 0.00292 -0.00878 0.06443 16 R16 0.00145 -0.00161 0.01086 0.06950 17 A1 -0.01212 -0.00116 0.00406 0.09054 18 A2 -0.00990 0.01212 0.00602 0.09264 19 A3 -0.00179 0.04133 0.00018 0.09688 20 A4 0.01034 -0.03263 0.00544 0.10200 21 A5 -0.02280 -0.03318 0.00251 0.11820 22 A6 0.07816 0.07928 -0.00035 0.12043 23 A7 0.01212 -0.01713 -0.00543 0.13288 24 A8 -0.02054 0.02799 -0.00352 0.13987 25 A9 0.00916 -0.00172 -0.00324 0.15709 26 A10 0.01156 0.02264 -0.00004 0.15795 27 A11 -0.02365 0.01354 0.03263 0.18197 28 A12 -0.03328 -0.07157 0.01066 0.21307 29 A13 0.02142 0.00370 -0.00276 0.35985 30 A14 -0.00977 -0.07722 -0.00060 0.36030 31 A15 0.00481 0.03831 0.00066 0.36030 32 A16 -0.00629 0.02465 0.00393 0.36039 33 A17 0.02937 -0.02933 -0.00370 0.36056 34 A18 -0.07411 0.05408 -0.00036 0.36059 35 A19 0.00914 0.00833 0.00181 0.36060 36 A20 -0.00946 0.00740 -0.00108 0.36106 37 A21 0.00439 -0.02139 0.00074 0.36369 38 A22 0.00827 -0.00051 0.00225 0.36371 39 A23 -0.01692 -0.01599 0.00202 0.41210 40 A24 0.00652 0.01358 -0.01477 0.44643 41 A25 0.14058 0.01334 -0.00075 0.45314 42 A26 0.05365 -0.08670 0.02121 0.47934 43 A27 0.01159 0.00525 0.000001000.00000 44 A28 0.02798 0.01430 0.000001000.00000 45 A29 0.06376 0.05897 0.000001000.00000 46 A30 -0.17425 -0.01092 0.000001000.00000 47 D1 -0.01787 -0.03303 0.000001000.00000 48 D2 -0.01129 0.03025 0.000001000.00000 49 D3 0.04703 0.08505 0.000001000.00000 50 D4 0.05361 0.14833 0.000001000.00000 51 D5 0.06093 0.09153 0.000001000.00000 52 D6 0.06751 0.15481 0.000001000.00000 53 D7 -0.01667 0.16150 0.000001000.00000 54 D8 -0.08511 0.12565 0.000001000.00000 55 D9 0.11665 0.23454 0.000001000.00000 56 D10 -0.05907 0.18190 0.000001000.00000 57 D11 -0.12751 0.14605 0.000001000.00000 58 D12 0.07424 0.25494 0.000001000.00000 59 D13 0.02780 0.21325 0.000001000.00000 60 D14 -0.04063 0.17740 0.000001000.00000 61 D15 0.16112 0.28629 0.000001000.00000 62 D16 -0.00846 -0.10010 0.000001000.00000 63 D17 0.03346 0.06676 0.000001000.00000 64 D18 0.04324 0.09138 0.000001000.00000 65 D19 -0.00164 -0.03902 0.000001000.00000 66 D20 0.04027 0.12784 0.000001000.00000 67 D21 0.05005 0.15246 0.000001000.00000 68 D22 0.03349 0.17603 0.000001000.00000 69 D23 0.07045 0.19610 0.000001000.00000 70 D24 -0.01732 0.23672 0.000001000.00000 71 D25 0.00352 0.07521 0.000001000.00000 72 D26 0.04048 0.09529 0.000001000.00000 73 D27 -0.04729 0.13590 0.000001000.00000 74 D28 -0.02333 0.12706 0.000001000.00000 75 D29 0.01363 0.14713 0.000001000.00000 76 D30 -0.07413 0.18774 0.000001000.00000 77 D31 -0.08068 0.09011 0.000001000.00000 78 D32 -0.09190 0.07497 0.000001000.00000 79 D33 0.00783 -0.01052 0.000001000.00000 80 D34 -0.00339 -0.02565 0.000001000.00000 81 D35 -0.05133 0.07071 0.000001000.00000 82 D36 -0.06256 0.05557 0.000001000.00000 83 D37 -0.05672 0.10888 0.000001000.00000 84 D38 0.08336 0.00861 0.000001000.00000 85 D39 -0.11652 0.10858 0.000001000.00000 86 D40 -0.06781 0.09222 0.000001000.00000 87 D41 0.07227 -0.00805 0.000001000.00000 88 D42 -0.12761 0.09193 0.000001000.00000 RFO step: Lambda0=3.903856578D-02 Lambda=-4.56865453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.12597123 RMS(Int)= 0.02087878 Iteration 2 RMS(Cart)= 0.02793719 RMS(Int)= 0.00224627 Iteration 3 RMS(Cart)= 0.00037720 RMS(Int)= 0.00222680 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00222680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02363 0.00170 0.00000 -0.00125 -0.00125 2.02237 R2 2.02886 -0.00091 0.00000 0.00123 0.00123 2.03009 R3 2.54687 -0.01245 0.00000 0.01273 0.01669 2.56356 R4 6.18051 -0.00326 0.00000 0.01912 0.01646 6.19697 R5 2.03294 0.00128 0.00000 0.00326 0.00326 2.03620 R6 2.67755 0.01211 0.00000 -0.01244 -0.00913 2.66842 R7 2.01638 0.00301 0.00000 0.00641 0.00641 2.02279 R8 2.03312 -0.00233 0.00000 -0.00573 -0.00573 2.02739 R9 7.51236 -0.04396 0.00000 -0.13559 -0.13852 7.37384 R10 2.01905 0.00352 0.00000 0.00289 0.00289 2.02194 R11 2.03028 -0.00238 0.00000 -0.00332 -0.00332 2.02696 R12 2.58861 -0.01096 0.00000 -0.00381 -0.00018 2.58843 R13 2.03055 0.00200 0.00000 0.00490 0.00490 2.03545 R14 2.70684 0.01782 0.00000 -0.01766 -0.01405 2.69280 R15 2.03992 -0.00313 0.00000 -0.00589 -0.00589 2.03403 R16 2.03628 -0.00108 0.00000 -0.00468 -0.00468 2.03160 A1 2.02370 -0.00213 0.00000 0.00226 0.00232 2.02603 A2 2.13938 -0.00275 0.00000 0.01835 0.01959 2.15897 A3 1.65645 -0.00145 0.00000 0.03828 0.03785 1.69430 A4 2.09976 0.00719 0.00000 -0.02271 -0.02445 2.07532 A5 2.29708 0.00989 0.00000 0.01024 0.00665 2.30373 A6 0.95584 -0.01863 0.00000 -0.04531 -0.04086 0.91498 A7 2.02545 0.00206 0.00000 -0.00474 -0.00692 2.01853 A8 2.24565 0.00060 0.00000 0.02131 0.02429 2.26994 A9 1.99914 -0.00299 0.00000 -0.00851 -0.01046 1.98868 A10 2.16212 -0.00076 0.00000 -0.00310 -0.00462 2.15751 A11 2.04187 -0.00488 0.00000 0.02527 0.02288 2.06475 A12 0.98748 0.01648 0.00000 0.02072 0.02551 1.01299 A13 2.04624 0.00265 0.00000 0.00178 0.00087 2.04711 A14 1.72623 -0.00185 0.00000 -0.10099 -0.10317 1.62306 A15 2.22469 -0.00454 0.00000 0.02840 0.02647 2.25117 A16 1.60598 0.00151 0.00000 0.04129 0.04129 1.64727 A17 2.36242 0.00747 0.00000 -0.01268 -0.01517 2.34725 A18 0.82149 -0.01558 0.00000 -0.01535 -0.01135 0.81014 A19 2.05031 -0.00366 0.00000 0.00143 0.00205 2.05235 A20 2.10750 -0.00475 0.00000 0.00366 0.00519 2.11268 A21 2.12248 0.00892 0.00000 -0.00774 -0.01069 2.11178 A22 2.01003 0.00110 0.00000 0.00887 0.00619 2.01622 A23 2.23841 0.00652 0.00000 0.00175 0.00676 2.24516 A24 2.01659 -0.00708 0.00000 -0.00844 -0.01050 2.00608 A25 1.20854 0.00671 0.00000 0.00785 0.01205 1.22059 A26 2.01122 -0.00726 0.00000 -0.17636 -0.17856 1.83265 A27 2.07175 0.00369 0.00000 0.07348 0.07134 2.14309 A28 2.15314 -0.00498 0.00000 -0.01536 -0.02139 2.13175 A29 2.05844 -0.00534 0.00000 0.03858 0.03484 2.09328 A30 1.88690 0.00643 0.00000 0.04285 0.04454 1.93144 D1 3.11343 0.00404 0.00000 -0.00419 -0.00475 3.10868 D2 -0.21137 0.00142 0.00000 0.05108 0.05201 -0.15936 D3 0.19598 -0.00831 0.00000 0.00713 0.00852 0.20450 D4 -3.12882 -0.01092 0.00000 0.06239 0.06528 -3.06354 D5 -1.93211 -0.01267 0.00000 -0.00503 -0.00398 -1.93609 D6 1.02627 -0.01528 0.00000 0.05023 0.05278 1.07905 D7 -1.07330 0.00033 0.00000 0.21546 0.21533 -0.85797 D8 -3.13519 0.00239 0.00000 0.19872 0.19609 -2.93910 D9 0.86979 -0.00360 0.00000 0.24934 0.25092 1.12072 D10 1.22325 0.00400 0.00000 0.27673 0.27605 1.49930 D11 -0.83864 0.00605 0.00000 0.25998 0.25682 -0.58183 D12 -3.11684 0.00007 0.00000 0.31060 0.31165 -2.80520 D13 2.99436 -0.00518 0.00000 0.20386 0.20409 -3.08474 D14 0.93246 -0.00313 0.00000 0.18711 0.18486 1.11732 D15 -1.34574 -0.00912 0.00000 0.23773 0.23969 -1.10605 D16 0.24533 0.00712 0.00000 -0.04655 -0.04597 0.19937 D17 3.10577 -0.00499 0.00000 0.05398 0.05223 -3.12518 D18 -1.10394 -0.00461 0.00000 0.08114 0.08031 -1.02363 D19 -3.07718 0.00497 0.00000 0.00830 0.01024 -3.06694 D20 -0.21674 -0.00713 0.00000 0.10883 0.10844 -0.10830 D21 1.85673 -0.00675 0.00000 0.13598 0.13652 1.99325 D22 -0.99538 -0.00178 0.00000 0.20311 0.20163 -0.79375 D23 1.34048 0.00161 0.00000 0.25202 0.24962 1.59010 D24 2.98813 -0.00467 0.00000 0.23552 0.23451 -3.06055 D25 3.10727 0.00232 0.00000 0.14227 0.14162 -3.03430 D26 -0.84005 0.00571 0.00000 0.19118 0.18960 -0.65045 D27 0.80760 -0.00057 0.00000 0.17468 0.17449 0.98209 D28 0.75572 0.00482 0.00000 0.23624 0.23698 0.99270 D29 3.09158 0.00821 0.00000 0.28514 0.28496 -2.90664 D30 -1.54395 0.00192 0.00000 0.26864 0.26985 -1.27410 D31 -2.11844 -0.00905 0.00000 0.04258 0.04466 -2.07379 D32 0.80846 -0.00687 0.00000 0.05444 0.05829 0.86675 D33 3.11475 0.00048 0.00000 -0.00912 -0.00959 3.10516 D34 -0.24154 0.00265 0.00000 0.00274 0.00405 -0.23749 D35 0.05707 -0.00674 0.00000 0.02906 0.03044 0.08751 D36 2.98397 -0.00457 0.00000 0.04092 0.04408 3.02804 D37 -1.13294 -0.00429 0.00000 0.11473 0.11433 -1.01861 D38 0.73869 -0.00829 0.00000 -0.09171 -0.09036 0.64833 D39 -3.09393 -0.01234 0.00000 0.03448 0.03217 -3.06175 D40 1.79328 -0.00125 0.00000 0.12843 0.12961 1.92290 D41 -2.61827 -0.00526 0.00000 -0.07801 -0.07507 -2.69335 D42 -0.16770 -0.00931 0.00000 0.04818 0.04745 -0.12025 Item Value Threshold Converged? Maximum Force 0.043959 0.000450 NO RMS Force 0.008278 0.000300 NO Maximum Displacement 0.424805 0.001800 NO RMS Displacement 0.143160 0.001200 NO Predicted change in Energy=-5.843637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.777619 -0.064367 -0.218959 2 1 0 1.773638 -1.093666 -0.511944 3 1 0 2.469063 0.572174 -0.739338 4 6 0 1.176098 0.400763 0.904484 5 1 0 1.287664 1.456213 1.090518 6 6 0 0.307971 -0.251601 1.807096 7 1 0 0.136955 -1.308265 1.805996 8 1 0 -0.075858 0.307961 2.638101 9 6 0 -0.537562 0.095698 -1.986400 10 1 0 -0.263753 1.128797 -2.036930 11 1 0 -0.359420 -0.508501 -2.854576 12 6 0 -1.220420 -0.402254 -0.908468 13 1 0 -1.481081 -1.445770 -0.965956 14 6 0 -1.438527 0.202378 0.363294 15 1 0 -1.615281 1.258500 0.472470 16 1 0 -1.937106 -0.348060 1.140612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070193 0.000000 3 H 1.074278 1.819436 0.000000 4 C 1.356576 2.143977 2.098402 0.000000 5 H 2.065659 3.050563 2.350659 1.077511 0.000000 6 C 2.509945 2.869703 3.439949 1.412066 2.095212 7 H 2.887820 2.845633 3.931094 2.193928 3.078698 8 H 3.425901 3.912541 4.237160 2.140428 2.360654 9 C 2.917110 2.988352 3.289679 3.374449 3.827515 10 H 2.982592 3.378740 3.076013 3.354865 3.506426 11 H 3.422085 3.221844 3.693563 4.161143 4.704971 12 C 3.094806 3.098332 3.819738 3.110454 3.706795 13 H 3.617376 3.305041 4.441519 3.737490 4.507387 14 C 3.279294 3.572643 4.076985 2.677407 3.087568 15 H 3.706727 4.241053 4.315251 2.951974 2.974587 16 H 3.965867 4.129950 4.878049 3.210690 3.695545 6 7 8 9 10 6 C 0.000000 7 H 1.070414 0.000000 8 H 1.072849 1.830267 0.000000 9 C 3.902070 4.099799 4.652336 0.000000 10 H 4.124185 4.568142 4.750262 1.069963 0.000000 11 H 4.716205 4.754675 5.560262 1.072623 1.832606 12 C 3.119769 3.167275 3.793755 1.369740 2.129027 13 H 3.509496 3.212579 4.247287 2.075490 3.042576 14 C 2.311042 2.616405 2.653820 2.518766 2.828325 15 H 2.785773 3.381850 2.821933 2.925685 2.853163 16 H 2.343902 2.380432 2.477313 3.454540 3.883039 11 12 13 14 15 11 H 0.000000 12 C 2.130715 0.000000 13 H 2.388196 1.077114 0.000000 14 C 3.467638 1.424966 2.117808 0.000000 15 H 3.970984 2.195680 3.065967 1.076362 0.000000 16 H 4.298414 2.171475 2.418792 1.075075 1.769469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864790 1.549633 0.188549 2 1 0 -0.572361 1.665770 1.211442 3 1 0 -0.884640 2.446930 -0.401822 4 6 0 -1.441944 0.426139 -0.306379 5 1 0 -1.712693 0.461158 -1.348731 6 6 0 -1.625845 -0.839943 0.291240 7 1 0 -1.469322 -1.032084 1.332570 8 1 0 -2.099934 -1.610534 -0.285329 9 6 0 1.914992 0.736551 -0.159643 10 1 0 1.740909 1.040741 -1.170575 11 1 0 2.542381 1.361086 0.446047 12 6 0 1.472584 -0.475758 0.299457 13 1 0 1.726656 -0.706132 1.320510 14 6 0 0.542955 -1.370714 -0.305003 15 1 0 0.503775 -1.522522 -1.369885 16 1 0 0.237517 -2.259860 0.216450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781509 2.8283057 1.9609791 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 217.6210079622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.005230 -0.007795 -0.005892 Ang= -1.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723671. 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) = -231.578367009 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001966385 0.001840313 0.019140179 2 1 -0.001953217 -0.001592186 0.001739337 3 1 -0.004635890 0.000230235 -0.003821826 4 6 0.027000299 0.003281139 -0.015757334 5 1 0.002394967 -0.000218080 0.002154225 6 6 -0.048706413 0.016900184 -0.053153031 7 1 0.008157079 -0.002079778 0.001656217 8 1 0.003880302 -0.003187264 0.003288170 9 6 -0.017690606 -0.000827634 0.037174058 10 1 0.002720225 0.000998302 -0.000533566 11 1 -0.000273784 0.000259030 0.000923052 12 6 0.021373472 -0.004928402 -0.016270354 13 1 0.000162749 -0.000756701 0.000999052 14 6 0.010483128 -0.008158216 0.039768704 15 1 0.012126767 0.000940597 -0.003456106 16 1 -0.017005463 -0.002701539 -0.013850777 ------------------------------------------------------------------- Cartesian Forces: Max 0.053153031 RMS 0.015725058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040134405 RMS 0.007503023 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01018 0.00496 0.00880 0.01945 0.02065 Eigenvalues --- 0.02182 0.02339 0.02571 0.02746 0.02782 Eigenvalues --- 0.03224 0.03343 0.04188 0.04596 0.06495 Eigenvalues --- 0.07711 0.09062 0.09363 0.09667 0.10403 Eigenvalues --- 0.12072 0.12128 0.13299 0.13906 0.15741 Eigenvalues --- 0.15908 0.17848 0.21250 0.35981 0.36029 Eigenvalues --- 0.36031 0.36036 0.36053 0.36059 0.36064 Eigenvalues --- 0.36104 0.36369 0.36370 0.41329 0.44441 Eigenvalues --- 0.45501 0.478741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D39 D6 D15 D4 1 0.61953 0.22631 0.21231 0.20502 0.18132 D42 D5 D24 A12 A6 1 0.17991 0.16698 0.16605 -0.15311 0.15079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00122 -0.00443 -0.06403 -0.01018 2 R2 0.00152 0.00437 0.01236 0.00496 3 R3 0.02316 0.05276 0.00146 0.00880 4 R4 -0.60695 -0.01566 -0.00251 0.01945 5 R5 0.00001 -0.00043 -0.00064 0.02065 6 R6 -0.03565 -0.03798 -0.00033 0.02182 7 R7 -0.00138 -0.00124 0.00110 0.02339 8 R8 -0.00162 0.00097 -0.00081 0.02571 9 R9 0.61393 0.61953 -0.00386 0.02746 10 R10 -0.00139 -0.00633 -0.00150 0.02782 11 R11 -0.00163 0.00296 -0.00170 0.03224 12 R12 -0.04384 0.03368 0.00087 0.03343 13 R13 0.00000 -0.00126 0.00099 0.04188 14 R14 0.01080 -0.05280 0.00045 0.04596 15 R15 0.00137 0.00718 -0.00123 0.06495 16 R16 0.00143 0.00221 0.00054 0.07711 17 A1 -0.01035 -0.00487 0.00058 0.09062 18 A2 -0.01030 0.00214 0.00092 0.09363 19 A3 -0.00635 0.03244 0.00234 0.09667 20 A4 0.00832 -0.02936 0.00165 0.10403 21 A5 -0.01677 -0.05658 0.00115 0.12072 22 A6 0.07901 0.15079 -0.00010 0.12128 23 A7 0.00502 -0.01605 -0.00299 0.13299 24 A8 -0.00952 0.02360 -0.00144 0.13906 25 A9 0.00499 -0.00314 -0.00188 0.15741 26 A10 0.01023 0.04238 0.00009 0.15908 27 A11 -0.02376 0.00042 0.01557 0.17848 28 A12 -0.03982 -0.15311 0.00335 0.21250 29 A13 0.02065 -0.00707 -0.00125 0.35981 30 A14 -0.00276 -0.00728 0.00047 0.36029 31 A15 0.00210 -0.00122 -0.00026 0.36031 32 A16 -0.00912 -0.00324 0.00164 0.36036 33 A17 0.02798 -0.02490 -0.00102 0.36053 34 A18 -0.07147 0.10268 -0.00011 0.36059 35 A19 0.00968 0.01378 0.00008 0.36064 36 A20 -0.00858 0.00287 -0.00047 0.36104 37 A21 0.00482 -0.02742 0.00029 0.36369 38 A22 0.01113 -0.00427 0.00063 0.36370 39 A23 -0.02151 -0.02395 -0.00266 0.41329 40 A24 0.00851 0.02082 0.01008 0.44441 41 A25 0.13647 -0.02353 0.00027 0.45501 42 A26 0.04797 0.09406 0.01652 0.47874 43 A27 0.01743 -0.13317 0.000001000.00000 44 A28 0.03762 0.04492 0.000001000.00000 45 A29 0.06266 0.05372 0.000001000.00000 46 A30 -0.17349 -0.05016 0.000001000.00000 47 D1 -0.02095 -0.02886 0.000001000.00000 48 D2 -0.01528 0.01647 0.000001000.00000 49 D3 0.04331 0.13599 0.000001000.00000 50 D4 0.04897 0.18132 0.000001000.00000 51 D5 0.05643 0.16698 0.000001000.00000 52 D6 0.06210 0.21231 0.000001000.00000 53 D7 -0.02691 0.04646 0.000001000.00000 54 D8 -0.06827 0.02610 0.000001000.00000 55 D9 0.12016 0.11381 0.000001000.00000 56 D10 -0.07170 0.02244 0.000001000.00000 57 D11 -0.11306 0.00208 0.000001000.00000 58 D12 0.07537 0.08979 0.000001000.00000 59 D13 0.01570 0.13767 0.000001000.00000 60 D14 -0.02566 0.11730 0.000001000.00000 61 D15 0.16276 0.20502 0.000001000.00000 62 D16 -0.01168 -0.14527 0.000001000.00000 63 D17 0.03696 0.08809 0.000001000.00000 64 D18 0.03889 0.04691 0.000001000.00000 65 D19 -0.00607 -0.10136 0.000001000.00000 66 D20 0.04257 0.13200 0.000001000.00000 67 D21 0.04450 0.09082 0.000001000.00000 68 D22 0.03681 0.10291 0.000001000.00000 69 D23 0.07275 0.09438 0.000001000.00000 70 D24 -0.01035 0.16605 0.000001000.00000 71 D25 0.00488 -0.02113 0.000001000.00000 72 D26 0.04082 -0.02967 0.000001000.00000 73 D27 -0.04228 0.04201 0.000001000.00000 74 D28 -0.02418 -0.00187 0.000001000.00000 75 D29 0.01175 -0.01040 0.000001000.00000 76 D30 -0.07135 0.06128 0.000001000.00000 77 D31 -0.08109 0.12656 0.000001000.00000 78 D32 -0.09141 0.08232 0.000001000.00000 79 D33 0.00602 0.01789 0.000001000.00000 80 D34 -0.00431 -0.02634 0.000001000.00000 81 D35 -0.05207 0.12126 0.000001000.00000 82 D36 -0.06239 0.07702 0.000001000.00000 83 D37 -0.04824 0.05480 0.000001000.00000 84 D38 0.08010 0.14178 0.000001000.00000 85 D39 -0.12397 0.22631 0.000001000.00000 86 D40 -0.05823 0.00841 0.000001000.00000 87 D41 0.07011 0.09539 0.000001000.00000 88 D42 -0.13397 0.17991 0.000001000.00000 RFO step: Lambda0=5.913912899D-02 Lambda=-1.21727447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.09572459 RMS(Int)= 0.00610676 Iteration 2 RMS(Cart)= 0.01069992 RMS(Int)= 0.00170063 Iteration 3 RMS(Cart)= 0.00002410 RMS(Int)= 0.00170055 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02237 0.00106 0.00000 -0.00219 -0.00219 2.02018 R2 2.03009 -0.00100 0.00000 0.00142 0.00142 2.03151 R3 2.56356 -0.01722 0.00000 0.01037 0.01215 2.57571 R4 6.19697 -0.00220 0.00000 -0.03635 -0.03702 6.15995 R5 2.03620 0.00041 0.00000 0.00096 0.00096 2.03716 R6 2.66842 0.00827 0.00000 -0.01836 -0.01656 2.65186 R7 2.02279 0.00075 0.00000 0.00073 0.00073 2.02352 R8 2.02739 -0.00050 0.00000 -0.00077 -0.00077 2.02662 R9 7.37384 -0.04013 0.00000 0.24958 0.24768 7.62152 R10 2.02194 0.00169 0.00000 -0.00182 -0.00182 2.02012 R11 2.02696 -0.00094 0.00000 0.00032 0.00032 2.02728 R12 2.58843 -0.00892 0.00000 0.00966 0.01158 2.60002 R13 2.03545 0.00064 0.00000 0.00099 0.00099 2.03644 R14 2.69280 0.01367 0.00000 -0.02411 -0.02252 2.67027 R15 2.03403 -0.00142 0.00000 0.00137 0.00137 2.03540 R16 2.03160 -0.00074 0.00000 -0.00168 -0.00168 2.02992 A1 2.02603 -0.00099 0.00000 -0.00279 -0.00294 2.02309 A2 2.15897 -0.00169 0.00000 0.00277 -0.00029 2.15867 A3 1.69430 -0.00215 0.00000 0.03295 0.03248 1.72679 A4 2.07532 0.00470 0.00000 -0.01968 -0.02143 2.05389 A5 2.30373 0.00719 0.00000 -0.01773 -0.01834 2.28539 A6 0.91498 -0.01332 0.00000 0.05568 0.06000 0.97498 A7 2.01853 0.00106 0.00000 -0.01203 -0.01396 2.00457 A8 2.26994 -0.00008 0.00000 0.02048 0.02396 2.29390 A9 1.98868 -0.00128 0.00000 -0.00495 -0.00699 1.98169 A10 2.15751 -0.00038 0.00000 0.02870 0.02223 2.17974 A11 2.06475 -0.00392 0.00000 -0.00184 -0.00431 2.06045 A12 1.01299 0.01512 0.00000 -0.05370 -0.05064 0.96235 A13 2.04711 0.00218 0.00000 -0.00120 -0.00420 2.04291 A14 1.62306 -0.00248 0.00000 -0.06533 -0.06134 1.56172 A15 2.25117 -0.00208 0.00000 0.01606 0.01377 2.26493 A16 1.64727 0.00046 0.00000 0.01150 0.01014 1.65741 A17 2.34725 0.00539 0.00000 -0.00272 -0.00243 2.34482 A18 0.81014 -0.01064 0.00000 0.04437 0.04793 0.85808 A19 2.05235 -0.00260 0.00000 0.00483 0.00482 2.05717 A20 2.11268 -0.00189 0.00000 0.00693 0.00532 2.11801 A21 2.11178 0.00514 0.00000 -0.01975 -0.02102 2.09076 A22 2.01622 0.00033 0.00000 -0.00206 -0.00245 2.01377 A23 2.24516 0.00447 0.00000 -0.00149 -0.00002 2.24515 A24 2.00608 -0.00440 0.00000 0.00010 -0.00101 2.00508 A25 1.22059 0.00717 0.00000 0.01661 0.01841 1.23900 A26 1.83265 -0.00838 0.00000 -0.04062 -0.03996 1.79269 A27 2.14309 0.00736 0.00000 -0.01951 -0.02271 2.12038 A28 2.13175 -0.00426 0.00000 0.00604 0.00585 2.13761 A29 2.09328 -0.00478 0.00000 0.03645 0.03610 2.12938 A30 1.93144 0.00460 0.00000 -0.01143 -0.01321 1.91823 D1 3.10868 0.00271 0.00000 -0.01255 -0.01379 3.09490 D2 -0.15936 -0.00042 0.00000 0.02322 0.02229 -0.13707 D3 0.20450 -0.00753 0.00000 0.08863 0.08904 0.29355 D4 -3.06354 -0.01067 0.00000 0.12440 0.12512 -2.93842 D5 -1.93609 -0.01187 0.00000 0.09109 0.09031 -1.84578 D6 1.07905 -0.01501 0.00000 0.12686 0.12639 1.20544 D7 -0.85797 -0.00119 0.00000 0.10275 0.10389 -0.75409 D8 -2.93910 0.00038 0.00000 0.08368 0.08546 -2.85364 D9 1.12072 -0.00389 0.00000 0.15770 0.15865 1.27936 D10 1.49930 0.00184 0.00000 0.12493 0.12428 1.62358 D11 -0.58183 0.00341 0.00000 0.10586 0.10585 -0.47598 D12 -2.80520 -0.00085 0.00000 0.17987 0.17904 -2.62616 D13 -3.08474 -0.00661 0.00000 0.15215 0.15133 -2.93340 D14 1.11732 -0.00505 0.00000 0.13308 0.13290 1.25023 D15 -1.10605 -0.00931 0.00000 0.20709 0.20609 -0.89995 D16 0.19937 0.00744 0.00000 -0.11618 -0.11731 0.08206 D17 -3.12518 -0.00628 0.00000 0.05185 0.05065 -3.07453 D18 -1.02363 -0.00329 0.00000 0.05811 0.05764 -0.96599 D19 -3.06694 0.00449 0.00000 -0.08136 -0.08205 3.13420 D20 -0.10830 -0.00923 0.00000 0.08668 0.08592 -0.02238 D21 1.99325 -0.00624 0.00000 0.09294 0.09290 2.08615 D22 -0.79375 -0.00270 0.00000 0.16668 0.16928 -0.62447 D23 1.59010 -0.00053 0.00000 0.18968 0.19076 1.78086 D24 -3.06055 -0.00663 0.00000 0.20035 0.20258 -2.85796 D25 -3.03430 0.00236 0.00000 0.05847 0.05879 -2.97551 D26 -0.65045 0.00454 0.00000 0.08147 0.08026 -0.57019 D27 0.98209 -0.00157 0.00000 0.09214 0.09209 1.07418 D28 0.99270 0.00335 0.00000 0.11961 0.12035 1.11304 D29 -2.90664 0.00553 0.00000 0.14261 0.14183 -2.76482 D30 -1.27410 -0.00058 0.00000 0.15328 0.15365 -1.12045 D31 -2.07379 -0.00891 0.00000 0.07174 0.07045 -2.00334 D32 0.86675 -0.00694 0.00000 0.04991 0.04939 0.91614 D33 3.10516 -0.00006 0.00000 0.00936 0.00744 3.11261 D34 -0.23749 0.00191 0.00000 -0.01247 -0.01361 -0.25110 D35 0.08751 -0.00619 0.00000 0.08644 0.08622 0.17373 D36 3.02804 -0.00422 0.00000 0.06461 0.06516 3.09321 D37 -1.01861 -0.00213 0.00000 0.09326 0.09005 -0.92856 D38 0.64833 -0.00677 0.00000 0.05175 0.05057 0.69890 D39 -3.06175 -0.01451 0.00000 0.11248 0.11107 -2.95068 D40 1.92290 0.00028 0.00000 0.07133 0.06894 1.99184 D41 -2.69335 -0.00436 0.00000 0.02982 0.02946 -2.66389 D42 -0.12025 -0.01210 0.00000 0.09054 0.08996 -0.03029 Item Value Threshold Converged? Maximum Force 0.040134 0.000450 NO RMS Force 0.007503 0.000300 NO Maximum Displacement 0.244563 0.001800 NO RMS Displacement 0.100588 0.001200 NO Predicted change in Energy= 2.985940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725051 0.016420 -0.231753 2 1 0 1.757249 -0.992697 -0.583144 3 1 0 2.419910 0.696177 -0.690869 4 6 0 1.169942 0.385523 0.957113 5 1 0 1.255568 1.434393 1.190908 6 6 0 0.419704 -0.338656 1.896243 7 1 0 0.215334 -1.388206 1.838882 8 1 0 0.029257 0.188597 2.744589 9 6 0 -0.505930 0.017891 -2.013009 10 1 0 -0.160758 1.026038 -2.098194 11 1 0 -0.404557 -0.620857 -2.868935 12 6 0 -1.266948 -0.390127 -0.941844 13 1 0 -1.585915 -1.419165 -0.967134 14 6 0 -1.482816 0.269159 0.289190 15 1 0 -1.628755 1.334153 0.357081 16 1 0 -1.956336 -0.218643 1.120876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069033 0.000000 3 H 1.075028 1.817422 0.000000 4 C 1.363006 2.148676 2.091595 0.000000 5 H 2.062771 3.047903 2.332754 1.078017 0.000000 6 C 2.521582 2.892085 3.429993 1.403302 2.083235 7 H 2.922285 2.898299 3.950247 2.198842 3.077177 8 H 3.429865 3.931312 4.216068 2.129556 2.338754 9 C 2.854848 2.861431 3.281565 3.430063 3.921026 10 H 2.838874 3.170083 2.957909 3.393512 3.604292 11 H 3.449070 3.168046 3.802127 4.257991 4.843799 12 C 3.101866 3.104437 3.851749 3.185295 3.773671 13 H 3.682959 3.392060 4.538461 3.815019 4.568803 14 C 3.259704 3.584867 4.046496 2.738026 3.109600 15 H 3.651186 4.214651 4.230473 3.015401 3.004103 16 H 3.929055 4.158552 4.823986 3.188330 3.612998 6 7 8 9 10 6 C 0.000000 7 H 1.070800 0.000000 8 H 1.072443 1.827905 0.000000 9 C 4.033135 4.163460 4.790648 0.000000 10 H 4.260851 4.633636 4.918328 1.069000 0.000000 11 H 4.844168 4.810055 5.688151 1.072793 1.834596 12 C 3.301846 3.305414 3.950299 1.375871 2.136896 13 H 3.659089 3.334544 4.355521 2.079748 3.047850 14 C 2.563521 2.834099 2.884760 2.513476 2.832014 15 H 3.059983 3.606610 3.124340 2.934384 2.877207 16 H 2.502231 2.568961 2.597088 3.461338 3.890468 11 12 13 14 15 11 H 0.000000 12 C 2.123825 0.000000 13 H 2.376920 1.077636 0.000000 14 C 3.453770 1.413047 2.106993 0.000000 15 H 3.965842 2.188893 3.055510 1.077089 0.000000 16 H 4.299812 2.181623 2.436853 1.074185 1.761212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799021 1.534522 0.111650 2 1 0 -0.481551 1.700941 1.118798 3 1 0 -0.853489 2.407010 -0.514037 4 6 0 -1.472062 0.421066 -0.294574 5 1 0 -1.762622 0.420804 -1.332694 6 6 0 -1.776685 -0.775071 0.373046 7 1 0 -1.562539 -0.973126 1.403351 8 1 0 -2.272816 -1.548846 -0.179459 9 6 0 1.936056 0.736701 -0.069986 10 1 0 1.759971 1.129037 -1.048673 11 1 0 2.609200 1.272048 0.571235 12 6 0 1.514402 -0.524745 0.282125 13 1 0 1.766914 -0.833510 1.283225 14 6 0 0.598770 -1.367764 -0.386934 15 1 0 0.575796 -1.460762 -1.459754 16 1 0 0.212384 -2.261851 0.066043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6306576 2.6590042 1.8947420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4925444126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.002559 0.001954 0.008877 Ang= -1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723544. 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) = -231.548890209 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008217928 -0.006727672 0.007870580 2 1 -0.000277718 -0.002715720 0.002845956 3 1 -0.006329350 0.000507521 -0.006013210 4 6 0.012492698 0.003549028 -0.003149716 5 1 0.003045407 -0.000463060 0.002672273 6 6 -0.036243219 0.020723991 -0.047635505 7 1 0.007783740 -0.001676645 -0.000853136 8 1 0.003440825 -0.002868717 0.003238598 9 6 -0.013819105 0.007891984 0.031583391 10 1 0.000640687 0.001388078 -0.001305435 11 1 0.004277162 -0.000049483 0.001599568 12 6 0.016422607 -0.006466269 0.004899078 13 1 0.001076229 -0.000958746 0.000827357 14 6 -0.006189760 -0.006567304 0.018733156 15 1 0.018609598 0.001047784 -0.002448187 16 1 -0.013147728 -0.006614772 -0.012864768 ------------------------------------------------------------------- Cartesian Forces: Max 0.047635505 RMS 0.012374959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038216855 RMS 0.005957893 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01976 0.00715 0.00916 0.01947 0.02130 Eigenvalues --- 0.02194 0.02382 0.02635 0.02713 0.02835 Eigenvalues --- 0.03252 0.03393 0.04338 0.04660 0.06710 Eigenvalues --- 0.07489 0.08954 0.09276 0.09622 0.10229 Eigenvalues --- 0.12128 0.12228 0.13335 0.13646 0.15687 Eigenvalues --- 0.15956 0.18048 0.21281 0.35980 0.36029 Eigenvalues --- 0.36031 0.36035 0.36052 0.36059 0.36064 Eigenvalues --- 0.36104 0.36369 0.36370 0.41497 0.44313 Eigenvalues --- 0.45773 0.479961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D6 D39 D15 D4 1 0.54988 0.23730 0.23196 0.21727 0.20345 D42 D24 D16 D5 A12 1 0.19330 0.19148 -0.18616 0.17566 -0.15863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00159 -0.00122 -0.05077 -0.01976 2 R2 0.00171 0.00212 -0.01388 0.00715 3 R3 0.03023 0.06219 0.00336 0.00916 4 R4 -0.60374 -0.01693 -0.00382 0.01947 5 R5 -0.00003 0.00012 0.00018 0.02130 6 R6 -0.03373 -0.04901 0.00138 0.02194 7 R7 -0.00111 -0.00162 0.00120 0.02382 8 R8 -0.00143 0.00141 -0.00459 0.02635 9 R9 0.60463 0.54988 0.00038 0.02713 10 R10 -0.00107 -0.00387 0.00261 0.02835 11 R11 -0.00144 0.00183 -0.00072 0.03252 12 R12 -0.02866 0.04128 -0.00080 0.03393 13 R13 -0.00002 -0.00040 0.00066 0.04338 14 R14 0.02407 -0.06883 -0.00487 0.04660 15 R15 0.00151 0.00432 -0.00018 0.06710 16 R16 0.00162 -0.00036 -0.00684 0.07489 17 A1 -0.01099 -0.00934 -0.00513 0.08954 18 A2 -0.01111 -0.00897 -0.00685 0.09276 19 A3 -0.00704 0.04720 -0.00030 0.09622 20 A4 0.00241 -0.03194 0.00320 0.10229 21 A5 -0.01484 -0.06439 -0.00419 0.12128 22 A6 0.08765 0.15797 0.00011 0.12228 23 A7 -0.00820 -0.00898 0.00028 0.13335 24 A8 0.01302 0.01538 0.00095 0.13646 25 A9 -0.00460 -0.00224 -0.00162 0.15687 26 A10 0.00579 0.00920 0.00162 0.15956 27 A11 -0.02077 0.00569 -0.00302 0.18048 28 A12 -0.06302 -0.15863 -0.00502 0.21281 29 A13 0.01563 -0.01173 -0.00151 0.35980 30 A14 0.01045 -0.01062 0.00035 0.36029 31 A15 0.01200 -0.00282 0.00124 0.36031 32 A16 -0.01998 0.00210 0.00166 0.36035 33 A17 0.02595 -0.03243 -0.00079 0.36052 34 A18 -0.04382 0.12097 -0.00024 0.36059 35 A19 0.01542 0.00708 -0.00050 0.36064 36 A20 -0.00293 0.00253 -0.00091 0.36104 37 A21 -0.00568 -0.02923 0.00026 0.36369 38 A22 -0.00129 0.00720 0.00053 0.36370 39 A23 -0.03049 -0.03802 -0.00296 0.41497 40 A24 0.01839 0.02366 -0.00312 0.44313 41 A25 0.13406 -0.03404 -0.00447 0.45773 42 A26 0.05201 0.05392 -0.00590 0.47996 43 A27 -0.09848 -0.14319 0.000001000.00000 44 A28 0.05452 0.03342 0.000001000.00000 45 A29 0.08231 0.07002 0.000001000.00000 46 A30 -0.15172 -0.03451 0.000001000.00000 47 D1 -0.01931 -0.03444 0.000001000.00000 48 D2 -0.01649 0.02720 0.000001000.00000 49 D3 0.05086 0.14182 0.000001000.00000 50 D4 0.05369 0.20345 0.000001000.00000 51 D5 0.05355 0.17566 0.000001000.00000 52 D6 0.05637 0.23730 0.000001000.00000 53 D7 -0.03721 0.05174 0.000001000.00000 54 D8 -0.08911 0.03280 0.000001000.00000 55 D9 0.13610 0.12798 0.000001000.00000 56 D10 -0.08316 0.02946 0.000001000.00000 57 D11 -0.13506 0.01052 0.000001000.00000 58 D12 0.09015 0.10570 0.000001000.00000 59 D13 -0.00388 0.14104 0.000001000.00000 60 D14 -0.05578 0.12209 0.000001000.00000 61 D15 0.16943 0.21727 0.000001000.00000 62 D16 -0.01697 -0.18616 0.000001000.00000 63 D17 0.03595 0.07332 0.000001000.00000 64 D18 0.04810 0.03449 0.000001000.00000 65 D19 -0.01433 -0.12545 0.000001000.00000 66 D20 0.03858 0.13403 0.000001000.00000 67 D21 0.05074 0.09520 0.000001000.00000 68 D22 0.04802 0.12469 0.000001000.00000 69 D23 0.07686 0.10186 0.000001000.00000 70 D24 0.00695 0.19148 0.000001000.00000 71 D25 0.00596 -0.01016 0.000001000.00000 72 D26 0.03480 -0.03299 0.000001000.00000 73 D27 -0.03511 0.05664 0.000001000.00000 74 D28 -0.03406 0.01907 0.000001000.00000 75 D29 -0.00522 -0.00376 0.000001000.00000 76 D30 -0.07513 0.08586 0.000001000.00000 77 D31 -0.04337 0.13691 0.000001000.00000 78 D32 -0.11706 0.09978 0.000001000.00000 79 D33 0.03182 0.01164 0.000001000.00000 80 D34 -0.04187 -0.02549 0.000001000.00000 81 D35 -0.00952 0.12484 0.000001000.00000 82 D36 -0.08322 0.08772 0.000001000.00000 83 D37 0.00149 0.03916 0.000001000.00000 84 D38 0.13119 0.07386 0.000001000.00000 85 D39 0.05374 0.23196 0.000001000.00000 86 D40 -0.07395 0.00050 0.000001000.00000 87 D41 0.05576 0.03519 0.000001000.00000 88 D42 -0.02170 0.19330 0.000001000.00000 RFO step: Lambda0=4.184618611D-02 Lambda=-1.33774455D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.11490254 RMS(Int)= 0.00841602 Iteration 2 RMS(Cart)= 0.01134892 RMS(Int)= 0.00294033 Iteration 3 RMS(Cart)= 0.00007699 RMS(Int)= 0.00293961 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00293961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02018 0.00162 0.00000 0.00323 0.00323 2.02341 R2 2.03151 -0.00120 0.00000 -0.00226 -0.00226 2.02925 R3 2.57571 -0.00253 0.00000 0.03404 0.03545 2.61116 R4 6.15995 -0.00031 0.00000 -0.00702 -0.00645 6.15350 R5 2.03716 0.00037 0.00000 0.00145 0.00145 2.03860 R6 2.65186 -0.00196 0.00000 -0.04667 -0.04354 2.60832 R7 2.02352 0.00020 0.00000 -0.00081 -0.00081 2.02271 R8 2.02662 -0.00010 0.00000 0.00076 0.00076 2.02738 R9 7.62152 -0.03822 0.00000 0.11784 0.11499 7.73651 R10 2.02012 0.00162 0.00000 0.00158 0.00158 2.02169 R11 2.02728 -0.00084 0.00000 -0.00095 -0.00095 2.02634 R12 2.60002 -0.00076 0.00000 0.02437 0.02651 2.62653 R13 2.03644 0.00058 0.00000 0.00187 0.00187 2.03831 R14 2.67027 -0.00305 0.00000 -0.06319 -0.06278 2.60749 R15 2.03540 -0.00164 0.00000 -0.00304 -0.00304 2.03236 R16 2.02992 -0.00116 0.00000 -0.00577 -0.00577 2.02415 A1 2.02309 -0.00005 0.00000 -0.00559 -0.00669 2.01640 A2 2.15867 0.00058 0.00000 -0.00769 -0.01364 2.14503 A3 1.72679 -0.00108 0.00000 0.06630 0.06958 1.79637 A4 2.05389 0.00177 0.00000 -0.02383 -0.02511 2.02878 A5 2.28539 0.00281 0.00000 -0.03823 -0.04117 2.24422 A6 0.97498 -0.00823 0.00000 0.05948 0.06331 1.03829 A7 2.00457 0.00288 0.00000 0.00679 0.00493 2.00950 A8 2.29390 -0.00350 0.00000 -0.00546 -0.00360 2.29030 A9 1.98169 0.00053 0.00000 0.00335 0.00155 1.98324 A10 2.17974 -0.00302 0.00000 -0.01967 -0.03029 2.14944 A11 2.06045 0.00111 0.00000 0.02304 0.01937 2.07981 A12 0.96235 0.00775 0.00000 -0.08258 -0.07725 0.88510 A13 2.04291 0.00179 0.00000 -0.00077 -0.00430 2.03861 A14 1.56172 -0.00242 0.00000 -0.07867 -0.07723 1.48449 A15 2.26493 0.00018 0.00000 0.02113 0.01948 2.28441 A16 1.65741 0.00060 0.00000 0.02565 0.02503 1.68244 A17 2.34482 0.00133 0.00000 -0.03292 -0.03333 2.31149 A18 0.85808 -0.00467 0.00000 0.08224 0.08564 0.94372 A19 2.05717 -0.00135 0.00000 -0.00779 -0.00802 2.04915 A20 2.11801 0.00052 0.00000 0.01478 0.01091 2.12892 A21 2.09076 0.00158 0.00000 -0.02214 -0.02184 2.06892 A22 2.01377 0.00235 0.00000 0.02147 0.02032 2.03409 A23 2.24515 -0.00061 0.00000 -0.03954 -0.03613 2.20901 A24 2.00508 -0.00123 0.00000 0.01490 0.01266 2.01774 A25 1.23900 0.00134 0.00000 -0.02456 -0.02025 1.21875 A26 1.79269 -0.00940 0.00000 -0.12625 -0.12697 1.66572 A27 2.12038 0.00663 0.00000 -0.03954 -0.04274 2.07764 A28 2.13761 -0.00439 0.00000 -0.00715 -0.01531 2.12229 A29 2.12938 -0.00230 0.00000 0.07944 0.07516 2.20454 A30 1.91823 0.00624 0.00000 0.02143 0.01078 1.92901 D1 3.09490 0.00105 0.00000 -0.02752 -0.02715 3.06774 D2 -0.13707 -0.00016 0.00000 0.04245 0.04338 -0.09369 D3 0.29355 -0.00691 0.00000 0.10241 0.10336 0.39690 D4 -2.93842 -0.00813 0.00000 0.17238 0.17389 -2.76453 D5 -1.84578 -0.00796 0.00000 0.12672 0.12904 -1.71675 D6 1.20544 -0.00917 0.00000 0.19669 0.19957 1.40501 D7 -0.75409 -0.00254 0.00000 0.09544 0.09759 -0.65650 D8 -2.85364 -0.00048 0.00000 0.07075 0.07275 -2.78089 D9 1.27936 -0.00509 0.00000 0.17936 0.17899 1.45835 D10 1.62358 -0.00098 0.00000 0.13641 0.13696 1.76053 D11 -0.47598 0.00108 0.00000 0.11173 0.11212 -0.36386 D12 -2.62616 -0.00352 0.00000 0.22034 0.21836 -2.40781 D13 -2.93340 -0.00635 0.00000 0.16920 0.16901 -2.76439 D14 1.25023 -0.00429 0.00000 0.14451 0.14418 1.39440 D15 -0.89995 -0.00889 0.00000 0.25312 0.25041 -0.64955 D16 0.08206 0.00521 0.00000 -0.19273 -0.18950 -0.10744 D17 -3.07453 -0.00489 0.00000 0.02022 0.01886 -3.05567 D18 -0.96599 -0.00363 0.00000 0.01804 0.01856 -0.94744 D19 3.13420 0.00410 0.00000 -0.12333 -0.11965 3.01455 D20 -0.02238 -0.00599 0.00000 0.08962 0.08870 0.06632 D21 2.08615 -0.00473 0.00000 0.08744 0.08840 2.17455 D22 -0.62447 -0.00482 0.00000 0.17725 0.18195 -0.44252 D23 1.78086 -0.00480 0.00000 0.16288 0.16596 1.94682 D24 -2.85796 -0.00759 0.00000 0.22881 0.22974 -2.62822 D25 -2.97551 0.00247 0.00000 0.06912 0.06749 -2.90802 D26 -0.57019 0.00249 0.00000 0.05475 0.05150 -0.51869 D27 1.07418 -0.00030 0.00000 0.12068 0.11528 1.18946 D28 1.11304 0.00228 0.00000 0.13796 0.14003 1.25308 D29 -2.76482 0.00230 0.00000 0.12359 0.12405 -2.64077 D30 -1.12045 -0.00049 0.00000 0.18951 0.18782 -0.93263 D31 -2.00334 -0.00593 0.00000 0.11898 0.11617 -1.88716 D32 0.91614 -0.00311 0.00000 0.10386 0.10154 1.01768 D33 3.11261 -0.00149 0.00000 0.00887 0.00708 3.11969 D34 -0.25110 0.00133 0.00000 -0.00624 -0.00756 -0.25866 D35 0.17373 -0.00566 0.00000 0.09785 0.09768 0.27140 D36 3.09321 -0.00284 0.00000 0.08274 0.08304 -3.10694 D37 -0.92856 -0.00253 0.00000 0.06312 0.05840 -0.87016 D38 0.69890 -0.01186 0.00000 -0.10450 -0.10591 0.59299 D39 -2.95068 -0.01126 0.00000 0.12915 0.12877 -2.82191 D40 1.99184 0.00066 0.00000 0.04880 0.04476 2.03660 D41 -2.66389 -0.00867 0.00000 -0.11881 -0.11954 -2.78343 D42 -0.03029 -0.00807 0.00000 0.11484 0.11514 0.08485 Item Value Threshold Converged? Maximum Force 0.038217 0.000450 NO RMS Force 0.005958 0.000300 NO Maximum Displacement 0.400413 0.001800 NO RMS Displacement 0.119604 0.001200 NO Predicted change in Energy= 2.070124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636555 0.077184 -0.256134 2 1 0 1.742551 -0.924240 -0.620011 3 1 0 2.320200 0.794653 -0.669632 4 6 0 1.123036 0.371677 0.992402 5 1 0 1.138390 1.416801 1.259331 6 6 0 0.568969 -0.439017 1.962410 7 1 0 0.373908 -1.480840 1.813237 8 1 0 0.153456 0.009595 2.843937 9 6 0 -0.454678 -0.045174 -1.981920 10 1 0 -0.082737 0.950622 -2.102733 11 1 0 -0.371908 -0.708137 -2.820632 12 6 0 -1.315614 -0.388771 -0.946282 13 1 0 -1.653092 -1.412898 -0.919690 14 6 0 -1.577595 0.355072 0.185964 15 1 0 -1.591036 1.430227 0.163248 16 1 0 -2.010405 -0.006753 1.096504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070744 0.000000 3 H 1.073831 1.814039 0.000000 4 C 1.381764 2.159416 2.091523 0.000000 5 H 2.083116 3.062255 2.346197 1.078782 0.000000 6 C 2.515580 2.877783 3.393583 1.380265 2.064611 7 H 2.881669 2.846697 3.889803 2.160274 3.047551 8 H 3.437236 3.923800 4.201936 2.121172 2.336943 9 C 2.714141 2.730452 3.182352 3.392571 3.896273 10 H 2.669978 3.007532 2.802180 3.371784 3.607207 11 H 3.350716 3.059472 3.759339 4.235574 4.841741 12 C 3.067364 3.121787 3.833559 3.206835 3.761244 13 H 3.671842 3.443687 4.552237 3.814144 4.532957 14 C 3.256291 3.648233 4.014734 2.818515 3.107404 15 H 3.524762 4.155696 4.049125 3.028896 2.941317 16 H 3.890628 4.227633 4.745064 3.157926 3.459469 6 7 8 9 10 6 C 0.000000 7 H 1.070373 0.000000 8 H 1.072843 1.825469 0.000000 9 C 4.093984 4.141366 4.864331 0.000000 10 H 4.345251 4.631992 5.040918 1.069834 0.000000 11 H 4.882128 4.756686 5.733977 1.072292 1.830432 12 C 3.466218 3.414974 4.084436 1.389897 2.156696 13 H 3.767293 3.403268 4.410441 2.105991 3.074383 14 C 2.897253 3.134797 3.190722 2.474037 2.797751 15 H 3.375896 3.880436 3.499648 2.840750 2.763992 16 H 2.754961 2.893369 2.781381 3.449414 3.855851 11 12 13 14 15 11 H 0.000000 12 C 2.122679 0.000000 13 H 2.398271 1.078626 0.000000 14 C 3.409358 1.379826 2.086598 0.000000 15 H 3.868128 2.148411 3.043020 1.075479 0.000000 16 H 4.303553 2.191266 2.483940 1.071132 1.764016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749920 1.480887 0.012661 2 1 0 -0.487670 1.726860 1.021232 3 1 0 -0.830719 2.313433 -0.660727 4 6 0 -1.475348 0.353037 -0.320476 5 1 0 -1.730458 0.264223 -1.364890 6 6 0 -1.919923 -0.702806 0.449381 7 1 0 -1.656281 -0.828199 1.479171 8 1 0 -2.408042 -1.529673 -0.029181 9 6 0 1.872293 0.780611 0.025964 10 1 0 1.726777 1.204250 -0.945581 11 1 0 2.524870 1.301381 0.698832 12 6 0 1.539635 -0.538405 0.311188 13 1 0 1.742557 -0.880729 1.313720 14 6 0 0.750162 -1.371210 -0.455028 15 1 0 0.746552 -1.313387 -1.528946 16 1 0 0.271027 -2.270845 -0.125771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6925206 2.5444136 1.8748092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7064919553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.006023 0.010049 -0.004393 Ang= 1.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723429. 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) = -231.532619982 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004549691 -0.016499266 -0.015385812 2 1 0.003330102 -0.002169909 0.006178554 3 1 -0.006176044 0.001204975 -0.008546188 4 6 -0.000229946 0.001623393 0.019182996 5 1 0.004258444 -0.000218703 0.000490160 6 6 -0.026820622 0.019504112 -0.042369924 7 1 0.008171069 -0.003479980 0.000967608 8 1 0.005559804 -0.001930281 0.003420597 9 6 0.004710783 0.015362965 0.022747178 10 1 -0.005829149 0.002118327 -0.002438860 11 1 0.009144522 -0.001549727 0.002030061 12 6 0.001749052 -0.004226859 0.028533506 13 1 0.003576799 -0.000840836 -0.000772824 14 6 -0.013024756 0.001765549 -0.003635860 15 1 0.018807565 0.000776039 -0.000418938 16 1 -0.011777315 -0.011439799 -0.009982255 ------------------------------------------------------------------- Cartesian Forces: Max 0.042369924 RMS 0.011880974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034408200 RMS 0.006748582 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04170 0.00734 0.00985 0.01934 0.02196 Eigenvalues --- 0.02381 0.02418 0.02771 0.02839 0.03047 Eigenvalues --- 0.03308 0.03462 0.04618 0.04693 0.06956 Eigenvalues --- 0.07273 0.08665 0.09478 0.09679 0.10070 Eigenvalues --- 0.11696 0.12122 0.12952 0.14175 0.15621 Eigenvalues --- 0.16004 0.18157 0.21361 0.35981 0.36029 Eigenvalues --- 0.36032 0.36035 0.36053 0.36059 0.36064 Eigenvalues --- 0.36104 0.36369 0.36370 0.41369 0.43970 Eigenvalues --- 0.45885 0.478481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D6 D4 D39 D24 1 0.34638 0.28640 0.23037 0.22988 0.22365 D5 D15 D42 A12 A6 1 0.22164 0.21722 0.19635 -0.19131 0.17782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00168 -0.00106 -0.01213 -0.04170 2 R2 0.00183 0.00259 -0.02161 0.00734 3 R3 0.02922 0.09335 0.00857 0.00985 4 R4 -0.60194 -0.04822 -0.00552 0.01934 5 R5 -0.00007 -0.00032 0.00208 0.02196 6 R6 -0.03488 -0.06247 -0.00179 0.02381 7 R7 -0.00100 0.00228 -0.00026 0.02418 8 R8 -0.00138 0.00159 -0.00208 0.02771 9 R9 0.59944 0.34638 -0.00273 0.02839 10 R10 -0.00098 -0.00390 0.00084 0.03047 11 R11 -0.00135 0.00262 -0.00389 0.03308 12 R12 -0.02041 0.06641 -0.00067 0.03462 13 R13 -0.00006 -0.00160 -0.00229 0.04618 14 R14 0.03111 -0.09722 -0.00689 0.04693 15 R15 0.00163 0.00613 -0.00988 0.06956 16 R16 0.00181 0.00018 0.01189 0.07273 17 A1 -0.01221 -0.01341 -0.00896 0.08665 18 A2 -0.01647 -0.03203 -0.00545 0.09478 19 A3 -0.00256 0.08993 -0.00088 0.09679 20 A4 0.00071 -0.04084 0.00379 0.10070 21 A5 -0.01738 -0.09408 -0.00795 0.11696 22 A6 0.09124 0.17782 0.00464 0.12122 23 A7 -0.01516 -0.00304 0.00827 0.12952 24 A8 0.02095 -0.01614 0.00681 0.14175 25 A9 -0.00577 0.02013 0.00081 0.15621 26 A10 -0.00313 -0.04037 0.00117 0.16004 27 A11 -0.01896 0.02456 -0.03546 0.18157 28 A12 -0.06918 -0.19131 -0.01016 0.21361 29 A13 0.01420 -0.02033 0.00096 0.35981 30 A14 0.01804 0.01213 -0.00048 0.36029 31 A15 0.01581 0.02591 0.00122 0.36032 32 A16 -0.02865 0.02781 0.00112 0.36035 33 A17 0.03174 -0.06810 0.00031 0.36053 34 A18 -0.04025 0.16618 0.00005 0.36059 35 A19 0.01893 0.00409 0.00045 0.36064 36 A20 -0.00054 -0.00361 0.00021 0.36104 37 A21 -0.00888 -0.03953 -0.00032 0.36369 38 A22 0.00103 0.01685 -0.00025 0.36370 39 A23 -0.03851 -0.07114 0.00670 0.41369 40 A24 0.02267 0.04702 -0.01595 0.43970 41 A25 0.13062 -0.09407 -0.01122 0.45885 42 A26 0.06024 0.01349 0.02907 0.47848 43 A27 -0.09838 -0.10936 0.000001000.00000 44 A28 0.06300 -0.00196 0.000001000.00000 45 A29 0.09637 0.08381 0.000001000.00000 46 A30 -0.17169 -0.02999 0.000001000.00000 47 D1 -0.01617 -0.04318 0.000001000.00000 48 D2 -0.01516 0.02158 0.000001000.00000 49 D3 0.05323 0.16560 0.000001000.00000 50 D4 0.05424 0.23037 0.000001000.00000 51 D5 0.05394 0.22164 0.000001000.00000 52 D6 0.05496 0.28640 0.000001000.00000 53 D7 -0.05014 0.04938 0.000001000.00000 54 D8 -0.08013 0.04568 0.000001000.00000 55 D9 0.12539 0.11564 0.000001000.00000 56 D10 -0.09737 0.03960 0.000001000.00000 57 D11 -0.12737 0.03590 0.000001000.00000 58 D12 0.07815 0.10587 0.000001000.00000 59 D13 -0.02472 0.15095 0.000001000.00000 60 D14 -0.05472 0.14725 0.000001000.00000 61 D15 0.15080 0.21722 0.000001000.00000 62 D16 -0.01372 -0.16389 0.000001000.00000 63 D17 0.03406 0.06369 0.000001000.00000 64 D18 0.05518 0.05120 0.000001000.00000 65 D19 -0.01281 -0.10009 0.000001000.00000 66 D20 0.03497 0.12748 0.000001000.00000 67 D21 0.05609 0.11499 0.000001000.00000 68 D22 0.05114 0.13429 0.000001000.00000 69 D23 0.07912 0.10436 0.000001000.00000 70 D24 0.01362 0.22365 0.000001000.00000 71 D25 0.00198 -0.00006 0.000001000.00000 72 D26 0.02997 -0.02999 0.000001000.00000 73 D27 -0.03554 0.08931 0.000001000.00000 74 D28 -0.04197 0.00537 0.000001000.00000 75 D29 -0.01398 -0.02456 0.000001000.00000 76 D30 -0.07949 0.09474 0.000001000.00000 77 D31 -0.04866 0.17478 0.000001000.00000 78 D32 -0.12237 0.14438 0.000001000.00000 79 D33 0.02924 -0.01562 0.000001000.00000 80 D34 -0.04447 -0.04602 0.000001000.00000 81 D35 -0.01143 0.13834 0.000001000.00000 82 D36 -0.08515 0.10794 0.000001000.00000 83 D37 -0.00377 0.02459 0.000001000.00000 84 D38 0.13022 -0.01959 0.000001000.00000 85 D39 0.04432 0.22988 0.000001000.00000 86 D40 -0.07934 -0.00894 0.000001000.00000 87 D41 0.05465 -0.05312 0.000001000.00000 88 D42 -0.03126 0.19635 0.000001000.00000 RFO step: Lambda0=3.272552836D-03 Lambda=-2.99182567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.07922530 RMS(Int)= 0.00387247 Iteration 2 RMS(Cart)= 0.00476165 RMS(Int)= 0.00118757 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00118756 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02341 0.00026 0.00000 0.00069 0.00069 2.02411 R2 2.02925 0.00016 0.00000 -0.00011 -0.00011 2.02914 R3 2.61116 0.01819 0.00000 0.02924 0.02905 2.64020 R4 6.15350 0.00010 0.00000 -0.03684 -0.03653 6.11697 R5 2.03860 -0.00003 0.00000 -0.00017 -0.00017 2.03843 R6 2.60832 -0.00877 0.00000 -0.02260 -0.02312 2.58520 R7 2.02271 0.00176 0.00000 0.00352 0.00352 2.02623 R8 2.02738 -0.00015 0.00000 0.00028 0.00028 2.02766 R9 7.73651 -0.03441 0.00000 -0.22412 -0.22397 7.51254 R10 2.02169 0.00022 0.00000 0.00037 0.00037 2.02206 R11 2.02634 0.00008 0.00000 0.00055 0.00055 2.02689 R12 2.62653 0.01316 0.00000 0.02285 0.02238 2.64891 R13 2.03831 -0.00034 0.00000 -0.00075 -0.00075 2.03756 R14 2.60749 -0.01787 0.00000 -0.03563 -0.03559 2.57190 R15 2.03236 0.00055 0.00000 0.00083 0.00083 2.03319 R16 2.02415 0.00014 0.00000 -0.00070 -0.00070 2.02345 A1 2.01640 0.00116 0.00000 -0.00111 -0.00166 2.01474 A2 2.14503 0.00199 0.00000 -0.01287 -0.01340 2.13163 A3 1.79637 0.00279 0.00000 0.04887 0.05032 1.84669 A4 2.02878 -0.00244 0.00000 -0.00995 -0.01040 2.01838 A5 2.24422 -0.00510 0.00000 -0.02700 -0.02781 2.21641 A6 1.03829 0.00071 0.00000 0.01195 0.01171 1.05000 A7 2.00950 0.00286 0.00000 0.00992 0.00997 2.01947 A8 2.29030 -0.00846 0.00000 -0.03463 -0.03477 2.25553 A9 1.98324 0.00560 0.00000 0.02483 0.02490 2.00813 A10 2.14944 -0.00636 0.00000 -0.03178 -0.03214 2.11731 A11 2.07981 0.00895 0.00000 0.02802 0.02883 2.10864 A12 0.88510 -0.00704 0.00000 -0.04513 -0.04402 0.84108 A13 2.03861 -0.00145 0.00000 0.00426 0.00393 2.04254 A14 1.48449 0.00297 0.00000 -0.00090 -0.00207 1.48242 A15 2.28441 0.00636 0.00000 0.03808 0.03819 2.32260 A16 1.68244 0.00233 0.00000 0.03549 0.03820 1.72064 A17 2.31149 -0.00643 0.00000 -0.04212 -0.04368 2.26781 A18 0.94372 0.00575 0.00000 0.04988 0.04871 0.99243 A19 2.04915 0.00119 0.00000 -0.00412 -0.00475 2.04439 A20 2.12892 0.00244 0.00000 0.00147 -0.00057 2.12835 A21 2.06892 -0.00398 0.00000 -0.01176 -0.01034 2.05858 A22 2.03409 0.00303 0.00000 0.01399 0.01367 2.04776 A23 2.20901 -0.00817 0.00000 -0.04208 -0.04214 2.16688 A24 2.01774 0.00570 0.00000 0.02713 0.02751 2.04525 A25 1.21875 -0.01192 0.00000 -0.06922 -0.06761 1.15114 A26 1.66572 -0.00539 0.00000 -0.07631 -0.07827 1.58745 A27 2.07764 0.01009 0.00000 0.04545 0.04564 2.12328 A28 2.12229 -0.00599 0.00000 -0.03162 -0.03719 2.08510 A29 2.20454 0.00196 0.00000 0.02983 0.02958 2.23411 A30 1.92901 0.00537 0.00000 0.02526 0.02581 1.95482 D1 3.06774 -0.00116 0.00000 -0.01876 -0.01799 3.04975 D2 -0.09369 -0.00128 0.00000 -0.01043 -0.00962 -0.10331 D3 0.39690 -0.00309 0.00000 0.03833 0.03857 0.43547 D4 -2.76453 -0.00321 0.00000 0.04666 0.04694 -2.71758 D5 -1.71675 0.00182 0.00000 0.06372 0.06467 -1.65208 D6 1.40501 0.00170 0.00000 0.07205 0.07304 1.47805 D7 -0.65650 -0.00416 0.00000 0.01801 0.01953 -0.63697 D8 -2.78089 -0.00113 0.00000 0.01546 0.01297 -2.76792 D9 1.45835 -0.00794 0.00000 0.01847 0.01883 1.47718 D10 1.76053 -0.00437 0.00000 0.05384 0.05549 1.81603 D11 -0.36386 -0.00133 0.00000 0.05129 0.04893 -0.31492 D12 -2.40781 -0.00815 0.00000 0.05429 0.05480 -2.35301 D13 -2.76439 -0.00489 0.00000 0.06083 0.06179 -2.70260 D14 1.39440 -0.00185 0.00000 0.05828 0.05523 1.44964 D15 -0.64955 -0.00867 0.00000 0.06129 0.06110 -0.58845 D16 -0.10744 0.00604 0.00000 -0.00199 -0.00108 -0.10852 D17 -3.05567 -0.00105 0.00000 -0.00588 -0.00561 -3.06128 D18 -0.94744 0.00054 0.00000 0.01903 0.01955 -0.92788 D19 3.01455 0.00590 0.00000 0.00612 0.00712 3.02167 D20 0.06632 -0.00119 0.00000 0.00223 0.00259 0.06891 D21 2.17455 0.00040 0.00000 0.02714 0.02775 2.20231 D22 -0.44252 -0.00611 0.00000 0.02801 0.02813 -0.41439 D23 1.94682 -0.00793 0.00000 0.02439 0.02493 1.97175 D24 -2.62822 -0.00522 0.00000 0.07347 0.07203 -2.55619 D25 -2.90802 0.00098 0.00000 0.02962 0.02938 -2.87864 D26 -0.51869 -0.00085 0.00000 0.02599 0.02619 -0.49250 D27 1.18946 0.00186 0.00000 0.07507 0.07329 1.26274 D28 1.25308 -0.00261 0.00000 0.00815 0.00819 1.26127 D29 -2.64077 -0.00444 0.00000 0.00452 0.00499 -2.63578 D30 -0.93263 -0.00172 0.00000 0.05360 0.05209 -0.88054 D31 -1.88716 0.00147 0.00000 0.07117 0.07264 -1.81452 D32 1.01768 0.00530 0.00000 0.07057 0.07208 1.08976 D33 3.11969 -0.00475 0.00000 -0.02459 -0.02355 3.09614 D34 -0.25866 -0.00093 0.00000 -0.02520 -0.02411 -0.28276 D35 0.27140 -0.00354 0.00000 0.03316 0.03344 0.30484 D36 -3.10694 0.00029 0.00000 0.03255 0.03288 -3.07406 D37 -0.87016 -0.00226 0.00000 0.01556 0.01624 -0.85392 D38 0.59299 -0.01425 0.00000 -0.11181 -0.10938 0.48362 D39 -2.82191 -0.00695 0.00000 0.00661 0.00668 -2.81524 D40 2.03660 0.00124 0.00000 0.01352 0.01407 2.05068 D41 -2.78343 -0.01075 0.00000 -0.11384 -0.11154 -2.89497 D42 0.08485 -0.00344 0.00000 0.00457 0.00451 0.08936 Item Value Threshold Converged? Maximum Force 0.034408 0.000450 NO RMS Force 0.006749 0.000300 NO Maximum Displacement 0.239359 0.001800 NO RMS Displacement 0.080395 0.001200 NO Predicted change in Energy=-1.311405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556857 0.064942 -0.306196 2 1 0 1.700009 -0.944619 -0.634177 3 1 0 2.225491 0.788048 -0.734026 4 6 0 1.069978 0.370647 0.967176 5 1 0 1.049389 1.418839 1.221042 6 6 0 0.601890 -0.470278 1.939413 7 1 0 0.474826 -1.518921 1.755330 8 1 0 0.188875 -0.081547 2.850247 9 6 0 -0.379791 -0.038108 -1.888620 10 1 0 -0.054883 0.972405 -2.023749 11 1 0 -0.245244 -0.709745 -2.713989 12 6 0 -1.303532 -0.393733 -0.896091 13 1 0 -1.611600 -1.426144 -0.853646 14 6 0 -1.628679 0.396215 0.163418 15 1 0 -1.549401 1.465188 0.070625 16 1 0 -2.094185 0.106811 1.083244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071111 0.000000 3 H 1.073774 1.813349 0.000000 4 C 1.397134 2.165917 2.098457 0.000000 5 H 2.103097 3.074260 2.367151 1.078693 0.000000 6 C 2.498236 2.837997 3.371459 1.368030 2.070043 7 H 2.815902 2.746022 3.818877 2.132102 3.040727 8 H 3.443250 3.894821 4.213195 2.127623 2.376122 9 C 2.503057 2.592481 2.967004 3.228697 3.719576 10 H 2.524120 2.947123 2.626305 3.251624 3.456499 11 H 3.105668 2.857410 3.502594 4.055617 4.657404 12 C 2.956380 3.064854 3.725167 3.112810 3.647452 13 H 3.544314 3.353622 4.431729 3.706037 4.413516 14 C 3.236961 3.676160 3.976627 2.815924 3.055549 15 H 3.428050 4.106408 3.918647 2.977074 2.842414 16 H 3.906714 4.295457 4.735626 3.177264 3.409174 6 7 8 9 10 6 C 0.000000 7 H 1.072233 0.000000 8 H 1.072992 1.829387 0.000000 9 C 3.975463 4.025115 4.773063 0.000000 10 H 4.268412 4.557273 4.992602 1.070029 0.000000 11 H 4.735940 4.598704 5.616388 1.072582 1.828195 12 C 3.417100 3.385061 4.044723 1.401742 2.167272 13 H 3.689769 3.341936 4.332260 2.124893 3.089587 14 C 2.980001 3.259856 3.278843 2.441151 2.755454 15 H 3.444772 3.980030 3.624954 2.732495 2.619700 16 H 2.887019 3.113603 2.893120 3.433967 3.815942 11 12 13 14 15 11 H 0.000000 12 C 2.127108 0.000000 13 H 2.416823 1.078231 0.000000 14 C 3.378832 1.360991 2.087032 0.000000 15 H 3.766329 2.109640 3.036108 1.075918 0.000000 16 H 4.301666 2.189394 2.516821 1.070762 1.779712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674391 1.447239 -0.020176 2 1 0 -0.485335 1.722656 0.997508 3 1 0 -0.726433 2.262851 -0.716638 4 6 0 -1.421244 0.315635 -0.357321 5 1 0 -1.622607 0.184125 -1.408861 6 6 0 -1.926672 -0.661366 0.456016 7 1 0 -1.695049 -0.690263 1.502534 8 1 0 -2.424155 -1.517608 0.042890 9 6 0 1.744567 0.807019 0.043514 10 1 0 1.655353 1.182141 -0.954627 11 1 0 2.338615 1.378626 0.729666 12 6 0 1.486652 -0.534544 0.357471 13 1 0 1.641147 -0.842329 1.379225 14 6 0 0.814172 -1.393937 -0.455862 15 1 0 0.834530 -1.240415 -1.520576 16 1 0 0.345427 -2.320058 -0.192975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6985767 2.6724514 1.9631321 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 216.9757003869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.009051 0.009283 -0.002447 Ang= 1.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4723725. 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) = -231.550370258 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0028 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 -0.008368083 -0.018444621 -0.033401185 2 1 0.007193150 -0.002127669 0.008747306 3 1 -0.004464428 -0.000066736 -0.008153481 4 6 -0.004706329 -0.003535488 0.031421643 5 1 0.003501346 -0.000565296 -0.000133151 6 6 -0.017371208 0.018250440 -0.039941311 7 1 0.006413598 -0.002240493 0.002567988 8 1 0.005669413 -0.000487565 0.002073335 9 6 0.025545839 0.014652973 0.024237951 10 1 -0.011084669 0.003187374 -0.005285096 11 1 0.010003303 -0.000585741 0.001825802 12 6 -0.009770399 0.000324192 0.034330249 13 1 0.003696148 -0.000322098 -0.000853168 14 6 -0.010431234 0.003036511 -0.012203653 15 1 0.014286739 0.000100117 0.003382753 16 1 -0.010113188 -0.011175900 -0.008615982 ------------------------------------------------------------------- Cartesian Forces: Max 0.039941311 RMS 0.013610083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034629750 RMS 0.008896196 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08783 -0.00542 0.00981 0.01995 0.02197 Eigenvalues --- 0.02479 0.02636 0.02804 0.02998 0.03104 Eigenvalues --- 0.03468 0.03663 0.04372 0.04806 0.06616 Eigenvalues --- 0.07211 0.08611 0.09557 0.09766 0.10351 Eigenvalues --- 0.11437 0.11911 0.12610 0.14272 0.15576 Eigenvalues --- 0.16000 0.16421 0.21527 0.35980 0.36029 Eigenvalues --- 0.36033 0.36034 0.36053 0.36059 0.36063 Eigenvalues --- 0.36104 0.36368 0.36369 0.40887 0.43220 Eigenvalues --- 0.45607 0.470041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D5 A12 A25 D31 1 0.27932 0.25342 -0.24087 -0.21618 0.21482 A18 D4 D24 D32 D39 1 0.20912 0.20764 0.19780 0.18863 0.18676 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00161 0.00047 0.04524 -0.08783 2 R2 0.00180 0.00288 -0.03973 -0.00542 3 R3 0.02797 0.14247 0.00605 0.00981 4 R4 -0.60071 -0.11989 0.00304 0.01995 5 R5 -0.00006 -0.00343 0.00148 0.02197 6 R6 -0.03132 -0.08256 0.00314 0.02479 7 R7 -0.00111 0.00282 0.00163 0.02636 8 R8 -0.00142 -0.00043 -0.00069 0.02804 9 R9 0.60004 -0.10168 0.00553 0.02998 10 R10 -0.00105 -0.00161 -0.00163 0.03104 11 R11 -0.00141 0.00319 -0.00234 0.03468 12 R12 -0.01637 0.11368 0.01303 0.03663 13 R13 -0.00004 -0.00438 -0.00324 0.04372 14 R14 0.03226 -0.11853 -0.00010 0.04806 15 R15 0.00158 0.00723 -0.01124 0.06616 16 R16 0.00177 -0.00018 0.00458 0.07211 17 A1 -0.01320 -0.01445 -0.00773 0.08611 18 A2 -0.02051 -0.03984 -0.00337 0.09557 19 A3 0.00346 0.13652 0.00059 0.09766 20 A4 0.00315 -0.05845 -0.00728 0.10351 21 A5 -0.02040 -0.11319 -0.00902 0.11437 22 A6 0.08865 0.17097 0.00491 0.11911 23 A7 -0.01806 0.00699 0.00903 0.12610 24 A8 0.02642 -0.04520 0.00986 0.14272 25 A9 -0.00835 0.03843 0.00072 0.15576 26 A10 -0.00477 -0.07586 -0.00419 0.16000 27 A11 -0.01598 0.07772 -0.03118 0.16421 28 A12 -0.07000 -0.24087 -0.00215 0.21527 29 A13 0.01264 -0.02674 0.00113 0.35980 30 A14 0.01518 0.04333 -0.00023 0.36029 31 A15 0.01813 0.07338 0.00063 0.36033 32 A16 -0.03779 0.08272 0.00073 0.36034 33 A17 0.03754 -0.11792 0.00024 0.36053 34 A18 -0.03742 0.20912 0.00027 0.36059 35 A19 0.02151 -0.00048 0.00062 0.36063 36 A20 0.00094 -0.00319 0.00008 0.36104 37 A21 -0.01119 -0.06070 -0.00056 0.36368 38 A22 0.00212 0.02152 -0.00066 0.36369 39 A23 -0.03834 -0.09849 0.01478 0.40887 40 A24 0.02125 0.06965 -0.02293 0.43220 41 A25 0.12610 -0.21618 -0.01472 0.45607 42 A26 0.06106 -0.01262 0.02332 0.47004 43 A27 -0.09429 0.02082 0.000001000.00000 44 A28 0.06450 -0.04681 0.000001000.00000 45 A29 0.09740 0.09975 0.000001000.00000 46 A30 -0.16889 -0.02106 0.000001000.00000 47 D1 -0.01272 -0.05437 0.000001000.00000 48 D2 -0.01259 -0.02846 0.000001000.00000 49 D3 0.05346 0.18173 0.000001000.00000 50 D4 0.05359 0.20764 0.000001000.00000 51 D5 0.05859 0.25342 0.000001000.00000 52 D6 0.05871 0.27932 0.000001000.00000 53 D7 -0.06014 0.02104 0.000001000.00000 54 D8 -0.06841 0.01096 0.000001000.00000 55 D9 0.12608 0.03861 0.000001000.00000 56 D10 -0.10701 0.04908 0.000001000.00000 57 D11 -0.11528 0.03901 0.000001000.00000 58 D12 0.07921 0.06666 0.000001000.00000 59 D13 -0.03585 0.13302 0.000001000.00000 60 D14 -0.04412 0.12294 0.000001000.00000 61 D15 0.15037 0.15059 0.000001000.00000 62 D16 -0.01211 -0.06809 0.000001000.00000 63 D17 0.03815 0.09295 0.000001000.00000 64 D18 0.06361 0.10498 0.000001000.00000 65 D19 -0.01204 -0.04249 0.000001000.00000 66 D20 0.03822 0.11855 0.000001000.00000 67 D21 0.06368 0.13058 0.000001000.00000 68 D22 0.05693 0.08758 0.000001000.00000 69 D23 0.08318 0.07023 0.000001000.00000 70 D24 0.02114 0.19780 0.000001000.00000 71 D25 0.00128 -0.00844 0.000001000.00000 72 D26 0.02754 -0.02579 0.000001000.00000 73 D27 -0.03450 0.10178 0.000001000.00000 74 D28 -0.04216 -0.05170 0.000001000.00000 75 D29 -0.01591 -0.06905 0.000001000.00000 76 D30 -0.07794 0.05852 0.000001000.00000 77 D31 -0.05795 0.21482 0.000001000.00000 78 D32 -0.12974 0.18863 0.000001000.00000 79 D33 0.02515 -0.06554 0.000001000.00000 80 D34 -0.04664 -0.09173 0.000001000.00000 81 D35 -0.01575 0.14492 0.000001000.00000 82 D36 -0.08754 0.11874 0.000001000.00000 83 D37 -0.00860 0.05437 0.000001000.00000 84 D38 0.11868 -0.08266 0.000001000.00000 85 D39 0.04428 0.18676 0.000001000.00000 86 D40 -0.08267 0.02227 0.000001000.00000 87 D41 0.04461 -0.11476 0.000001000.00000 88 D42 -0.02979 0.15465 0.000001000.00000 RFO step: Lambda0=1.913512216D-02 Lambda=-5.01753657D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.05020646 RMS(Int)= 0.00777722 Iteration 2 RMS(Cart)= 0.01186518 RMS(Int)= 0.00040987 Iteration 3 RMS(Cart)= 0.00002466 RMS(Int)= 0.00040957 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02411 0.00029 0.00000 0.00090 0.00090 2.02501 R2 2.02914 0.00042 0.00000 -0.00070 -0.00070 2.02843 R3 2.64020 0.02966 0.00000 -0.00865 -0.00871 2.63149 R4 6.11697 -0.00224 0.00000 -0.01538 -0.01495 6.10202 R5 2.03843 -0.00065 0.00000 -0.00082 -0.00082 2.03761 R6 2.58520 -0.01333 0.00000 0.00838 0.00846 2.59366 R7 2.02623 0.00099 0.00000 0.00022 0.00022 2.02645 R8 2.02766 -0.00060 0.00000 -0.00098 -0.00098 2.02668 R9 7.51254 -0.03463 0.00000 -0.27368 -0.27397 7.23857 R10 2.02206 0.00031 0.00000 0.00190 0.00190 2.02396 R11 2.02689 0.00022 0.00000 -0.00051 -0.00051 2.02637 R12 2.64891 0.02340 0.00000 -0.00219 -0.00230 2.64661 R13 2.03756 -0.00078 0.00000 -0.00047 -0.00047 2.03709 R14 2.57190 -0.02187 0.00000 0.01623 0.01613 2.58803 R15 2.03319 0.00086 0.00000 -0.00131 -0.00131 2.03188 R16 2.02345 0.00002 0.00000 -0.00021 -0.00021 2.02323 A1 2.01474 0.00096 0.00000 0.00469 0.00447 2.01921 A2 2.13163 0.00200 0.00000 0.00886 0.00775 2.13937 A3 1.84669 0.00658 0.00000 -0.00943 -0.00912 1.83757 A4 2.01838 -0.00493 0.00000 0.00576 0.00613 2.02451 A5 2.21641 -0.00889 0.00000 0.02015 0.01959 2.23600 A6 1.05000 0.00585 0.00000 -0.05310 -0.05237 0.99764 A7 2.01947 0.00216 0.00000 0.00634 0.00599 2.02546 A8 2.25553 -0.00716 0.00000 -0.01113 -0.01083 2.24470 A9 2.00813 0.00499 0.00000 0.00451 0.00417 2.01230 A10 2.11731 -0.00943 0.00000 -0.00265 -0.00427 2.11304 A11 2.10864 0.01391 0.00000 0.01101 0.01040 2.11904 A12 0.84108 -0.01742 0.00000 0.03136 0.03102 0.87210 A13 2.04254 -0.00405 0.00000 0.00513 0.00425 2.04679 A14 1.48242 0.00605 0.00000 0.00729 0.00814 1.49056 A15 2.32260 0.00997 0.00000 0.01244 0.01204 2.33464 A16 1.72064 0.00552 0.00000 0.01123 0.01113 1.73177 A17 2.26781 -0.01068 0.00000 0.00036 0.00065 2.26846 A18 0.99243 0.01126 0.00000 -0.02868 -0.02906 0.96336 A19 2.04439 0.00144 0.00000 -0.00217 -0.00232 2.04207 A20 2.12835 0.00307 0.00000 0.00479 0.00451 2.13286 A21 2.05858 -0.00656 0.00000 0.00273 0.00307 2.06165 A22 2.04776 0.00240 0.00000 -0.00076 -0.00039 2.04736 A23 2.16688 -0.00904 0.00000 0.00462 0.00406 2.17093 A24 2.04525 0.00705 0.00000 -0.00226 -0.00211 2.04314 A25 1.15114 -0.02216 0.00000 -0.02240 -0.02216 1.12897 A26 1.58745 -0.00130 0.00000 -0.02204 -0.02205 1.56540 A27 2.12328 0.01473 0.00000 0.07793 0.07750 2.20078 A28 2.08510 -0.00723 0.00000 -0.01312 -0.01371 2.07139 A29 2.23411 0.00603 0.00000 -0.01278 -0.01241 2.22171 A30 1.95482 0.00229 0.00000 0.01975 0.01886 1.97368 D1 3.04975 -0.00234 0.00000 0.00147 0.00151 3.05126 D2 -0.10331 -0.00317 0.00000 -0.02984 -0.02993 -0.13323 D3 0.43547 0.00157 0.00000 -0.03950 -0.03932 0.39616 D4 -2.71758 0.00075 0.00000 -0.07082 -0.07076 -2.78834 D5 -1.65208 0.00879 0.00000 -0.04893 -0.04912 -1.70120 D6 1.47805 0.00796 0.00000 -0.08025 -0.08056 1.39749 D7 -0.63697 -0.00470 0.00000 -0.02187 -0.02136 -0.65833 D8 -2.76792 -0.00300 0.00000 -0.02431 -0.02393 -2.79185 D9 1.47718 -0.00974 0.00000 -0.05871 -0.05876 1.41842 D10 1.81603 -0.00496 0.00000 -0.00020 0.00013 1.81615 D11 -0.31492 -0.00326 0.00000 -0.00264 -0.00244 -0.31737 D12 -2.35301 -0.01001 0.00000 -0.03703 -0.03727 -2.39028 D13 -2.70260 -0.00379 0.00000 -0.03614 -0.03627 -2.73887 D14 1.44964 -0.00209 0.00000 -0.03858 -0.03884 1.41079 D15 -0.58845 -0.00883 0.00000 -0.07298 -0.07367 -0.66212 D16 -0.10852 0.00653 0.00000 0.07454 0.07444 -0.03408 D17 -3.06128 0.00423 0.00000 -0.01183 -0.01196 -3.07324 D18 -0.92788 0.00574 0.00000 0.00188 0.00243 -0.92546 D19 3.02167 0.00570 0.00000 0.04340 0.04321 3.06488 D20 0.06891 0.00339 0.00000 -0.04297 -0.04319 0.02572 D21 2.20231 0.00490 0.00000 -0.02926 -0.02880 2.17350 D22 -0.41439 -0.00603 0.00000 -0.05486 -0.05443 -0.46882 D23 1.97175 -0.00778 0.00000 -0.04266 -0.04214 1.92961 D24 -2.55619 -0.00332 0.00000 -0.05996 -0.05942 -2.61561 D25 -2.87864 -0.00126 0.00000 0.00051 0.00041 -2.87823 D26 -0.49250 -0.00301 0.00000 0.01271 0.01270 -0.47980 D27 1.26274 0.00146 0.00000 -0.00458 -0.00457 1.25817 D28 1.26127 -0.00670 0.00000 -0.02083 -0.02092 1.24035 D29 -2.63578 -0.00845 0.00000 -0.00863 -0.00863 -2.64440 D30 -0.88054 -0.00398 0.00000 -0.02592 -0.02590 -0.90644 D31 -1.81452 0.00710 0.00000 -0.02710 -0.02764 -1.84217 D32 1.08976 0.01022 0.00000 -0.01943 -0.02001 1.06975 D33 3.09614 -0.00695 0.00000 -0.01724 -0.01729 3.07884 D34 -0.28276 -0.00383 0.00000 -0.00958 -0.00967 -0.29243 D35 0.30484 -0.00048 0.00000 -0.03425 -0.03449 0.27035 D36 -3.07406 0.00264 0.00000 -0.02659 -0.02687 -3.10093 D37 -0.85392 0.00072 0.00000 0.00747 0.00680 -0.84712 D38 0.48362 -0.01189 0.00000 -0.02862 -0.02875 0.45487 D39 -2.81524 -0.00249 0.00000 -0.07945 -0.07949 -2.89473 D40 2.05068 0.00326 0.00000 0.01531 0.01462 2.06529 D41 -2.89497 -0.00935 0.00000 -0.02078 -0.02093 -2.91590 D42 0.08936 0.00005 0.00000 -0.07162 -0.07167 0.01769 Item Value Threshold Converged? Maximum Force 0.034630 0.000450 NO RMS Force 0.008896 0.000300 NO Maximum Displacement 0.181460 0.001800 NO RMS Displacement 0.059296 0.001200 NO Predicted change in Energy=-1.310402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570968 0.056876 -0.334293 2 1 0 1.699720 -0.956927 -0.656668 3 1 0 2.240654 0.772827 -0.771471 4 6 0 1.058029 0.386116 0.917751 5 1 0 1.053947 1.435193 1.166873 6 6 0 0.512126 -0.443719 1.864925 7 1 0 0.404858 -1.495200 1.683784 8 1 0 0.092851 -0.056166 2.772788 9 6 0 -0.356056 -0.029532 -1.842813 10 1 0 -0.044036 0.985844 -1.979793 11 1 0 -0.203923 -0.700752 -2.665109 12 6 0 -1.265905 -0.402709 -0.845624 13 1 0 -1.570639 -1.436294 -0.815949 14 6 0 -1.591783 0.374238 0.234079 15 1 0 -1.493841 1.441693 0.150080 16 1 0 -2.106967 0.068511 1.121438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071587 0.000000 3 H 1.073401 1.815995 0.000000 4 C 1.392523 2.166640 2.098003 0.000000 5 H 2.102515 3.076453 2.367315 1.078258 0.000000 6 C 2.491647 2.834113 3.379109 1.372507 2.076333 7 H 2.800248 2.728392 3.813446 2.133727 3.045606 8 H 3.442609 3.892887 4.226353 2.137369 2.393077 9 C 2.448779 2.548179 2.921379 3.129395 3.632043 10 H 2.485738 2.926723 2.593305 3.157528 3.362885 11 H 3.026044 2.779085 3.425384 3.951036 4.563834 12 C 2.918993 3.022878 3.699099 3.021987 3.579070 13 H 3.511587 3.309140 4.405468 3.638240 4.366403 14 C 3.229049 3.660522 3.982158 2.736613 2.999270 15 H 3.397851 4.074684 3.904240 2.866287 2.743197 16 H 3.955565 4.324818 4.793848 3.187407 3.444018 6 7 8 9 10 6 C 0.000000 7 H 1.072349 0.000000 8 H 1.072475 1.831420 0.000000 9 C 3.830485 3.894106 4.637456 0.000000 10 H 4.139424 4.447347 4.867397 1.071032 0.000000 11 H 4.593474 4.462582 5.484003 1.072311 1.827519 12 C 3.241936 3.222250 3.880620 1.400525 2.169650 13 H 3.536976 3.186648 4.189390 2.123356 3.090600 14 C 2.784806 3.095645 3.077057 2.450211 2.769624 15 H 3.243358 3.818723 3.411710 2.725927 2.616504 16 H 2.770343 3.011759 2.753489 3.444138 3.835991 11 12 13 14 15 11 H 0.000000 12 C 2.127712 0.000000 13 H 2.414193 1.077981 0.000000 14 C 3.389255 1.369526 2.093091 0.000000 15 H 3.765534 2.108364 3.036761 1.075225 0.000000 16 H 4.307119 2.190609 2.511086 1.070649 1.790276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648804 1.478884 0.008897 2 1 0 -0.439554 1.731367 1.029076 3 1 0 -0.698633 2.305347 -0.674233 4 6 0 -1.375422 0.346264 -0.349318 5 1 0 -1.598425 0.239056 -1.398802 6 6 0 -1.809763 -0.681090 0.450475 7 1 0 -1.577185 -0.703982 1.497048 8 1 0 -2.312331 -1.534963 0.039952 9 6 0 1.700759 0.788952 0.017085 10 1 0 1.608463 1.161925 -0.982656 11 1 0 2.295379 1.364938 0.698641 12 6 0 1.427579 -0.545154 0.344199 13 1 0 1.603272 -0.850447 1.363008 14 6 0 0.722482 -1.407960 -0.452046 15 1 0 0.710541 -1.237638 -1.513628 16 1 0 0.307484 -2.354978 -0.174156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173238 2.9010785 2.0607074 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4155500299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.003176 -0.006219 0.004410 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724004. 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) = -231.562126833 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0028 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 -0.010992046 -0.015560303 -0.027549462 2 1 0.007286267 -0.001831107 0.009290544 3 1 -0.004093542 -0.000191153 -0.008001922 4 6 -0.001011367 -0.005611787 0.030259641 5 1 0.003565316 -0.000605603 0.000174825 6 6 -0.012567076 0.019332836 -0.039948993 7 1 0.004025166 -0.001422762 0.002270614 8 1 0.004701959 0.000030242 0.001511510 9 6 0.022217940 0.013004077 0.027190481 10 1 -0.011569413 0.002380452 -0.005055174 11 1 0.008545896 -0.000291620 0.001350822 12 6 -0.010670176 0.002424969 0.028857677 13 1 0.002722663 -0.000090692 -0.001211286 14 6 -0.005316924 -0.002544916 -0.015863664 15 1 0.011984635 0.000087289 0.005096538 16 1 -0.008829297 -0.009109921 -0.008372151 ------------------------------------------------------------------- Cartesian Forces: Max 0.039948993 RMS 0.012725207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030689311 RMS 0.007791636 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08191 0.00425 0.01013 0.01992 0.02193 Eigenvalues --- 0.02467 0.02632 0.02683 0.02974 0.03186 Eigenvalues --- 0.03435 0.03697 0.04315 0.04637 0.06656 Eigenvalues --- 0.07018 0.08609 0.09507 0.09972 0.10556 Eigenvalues --- 0.11680 0.11972 0.12769 0.14079 0.15605 Eigenvalues --- 0.15994 0.16372 0.21622 0.35980 0.36030 Eigenvalues --- 0.36033 0.36038 0.36053 0.36059 0.36063 Eigenvalues --- 0.36105 0.36369 0.36369 0.40981 0.43326 Eigenvalues --- 0.45705 0.472411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D5 A12 A25 D31 1 0.26364 0.24843 -0.24070 -0.23124 0.22500 R9 D24 D32 A18 D4 1 -0.20235 0.19693 0.19531 0.19366 0.19114 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00148 0.00144 0.04096 -0.08191 2 R2 0.00172 0.00217 -0.03083 0.00425 3 R3 0.02814 0.13710 0.01183 0.01013 4 R4 -0.60536 -0.14188 0.00344 0.01992 5 R5 -0.00002 -0.00359 0.00103 0.02193 6 R6 -0.03072 -0.07182 -0.00207 0.02467 7 R7 -0.00121 0.00297 0.00405 0.02632 8 R8 -0.00149 -0.00051 0.00111 0.02683 9 R9 0.60418 -0.20235 0.00367 0.02974 10 R10 -0.00119 0.00017 -0.00436 0.03186 11 R11 -0.00148 0.00274 0.00021 0.03435 12 R12 -0.01708 0.11306 -0.01446 0.03697 13 R13 -0.00002 -0.00428 -0.00594 0.04315 14 R14 0.03058 -0.10263 0.00094 0.04637 15 R15 0.00153 0.00652 -0.00845 0.06656 16 R16 0.00165 -0.00025 0.00670 0.07018 17 A1 -0.01252 -0.01212 -0.00641 0.08609 18 A2 -0.01924 -0.03232 -0.00328 0.09507 19 A3 0.00343 0.13557 0.00184 0.09972 20 A4 0.00447 -0.05566 -0.00622 0.10556 21 A5 -0.01904 -0.10438 -0.00734 0.11680 22 A6 0.08470 0.14571 0.00352 0.11972 23 A7 -0.01631 0.00984 0.00686 0.12769 24 A8 0.02518 -0.04734 0.00710 0.14079 25 A9 -0.00884 0.03797 0.00092 0.15605 26 A10 -0.00211 -0.06834 -0.00137 0.15994 27 A11 -0.01574 0.07695 0.02606 0.16372 28 A12 -0.07010 -0.24070 -0.00444 0.21622 29 A13 0.01302 -0.02015 0.00099 0.35980 30 A14 0.01122 0.04738 0.00033 0.36030 31 A15 0.01774 0.07790 0.00063 0.36033 32 A16 -0.03708 0.09240 -0.00016 0.36038 33 A17 0.03572 -0.12123 0.00029 0.36053 34 A18 -0.03608 0.19366 0.00030 0.36059 35 A19 0.02102 -0.00138 0.00058 0.36063 36 A20 0.00012 -0.00366 -0.00004 0.36105 37 A21 -0.01053 -0.05461 -0.00047 0.36369 38 A22 0.00106 0.01967 -0.00059 0.36369 39 A23 -0.03338 -0.09470 0.00838 0.40981 40 A24 0.01828 0.06743 -0.01867 0.43326 41 A25 0.12186 -0.23124 -0.01376 0.45705 42 A26 0.05312 -0.02484 0.02399 0.47241 43 A27 -0.08973 0.04773 0.000001000.00000 44 A28 0.06090 -0.05142 0.000001000.00000 45 A29 0.08911 0.10060 0.000001000.00000 46 A30 -0.15736 -0.00790 0.000001000.00000 47 D1 -0.01343 -0.05508 0.000001000.00000 48 D2 -0.01308 -0.03988 0.000001000.00000 49 D3 0.05150 0.17594 0.000001000.00000 50 D4 0.05185 0.19114 0.000001000.00000 51 D5 0.06052 0.24843 0.000001000.00000 52 D6 0.06087 0.26364 0.000001000.00000 53 D7 -0.06064 0.02750 0.000001000.00000 54 D8 -0.06349 0.00206 0.000001000.00000 55 D9 0.13223 0.01409 0.000001000.00000 56 D10 -0.10650 0.07309 0.000001000.00000 57 D11 -0.10935 0.04765 0.000001000.00000 58 D12 0.08637 0.05968 0.000001000.00000 59 D13 -0.03166 0.15249 0.000001000.00000 60 D14 -0.03452 0.12705 0.000001000.00000 61 D15 0.16120 0.13908 0.000001000.00000 62 D16 -0.01361 -0.04628 0.000001000.00000 63 D17 0.04285 0.09145 0.000001000.00000 64 D18 0.06301 0.10384 0.000001000.00000 65 D19 -0.01342 -0.03173 0.000001000.00000 66 D20 0.04304 0.10600 0.000001000.00000 67 D21 0.06320 0.11839 0.000001000.00000 68 D22 0.05928 0.07559 0.000001000.00000 69 D23 0.08454 0.06431 0.000001000.00000 70 D24 0.02300 0.19693 0.000001000.00000 71 D25 0.00399 0.00019 0.000001000.00000 72 D26 0.02925 -0.01110 0.000001000.00000 73 D27 -0.03229 0.12152 0.000001000.00000 74 D28 -0.03751 -0.06478 0.000001000.00000 75 D29 -0.01225 -0.07607 0.000001000.00000 76 D30 -0.07379 0.05655 0.000001000.00000 77 D31 -0.05862 0.22500 0.000001000.00000 78 D32 -0.12897 0.19531 0.000001000.00000 79 D33 0.02387 -0.06545 0.000001000.00000 80 D34 -0.04648 -0.09514 0.000001000.00000 81 D35 -0.01675 0.14180 0.000001000.00000 82 D36 -0.08711 0.11212 0.000001000.00000 83 D37 -0.00423 0.07297 0.000001000.00000 84 D38 0.11122 -0.08789 0.000001000.00000 85 D39 0.04694 0.16832 0.000001000.00000 86 D40 -0.07648 0.03768 0.000001000.00000 87 D41 0.03897 -0.12317 0.000001000.00000 88 D42 -0.02531 0.13303 0.000001000.00000 RFO step: Lambda0=1.696915543D-02 Lambda=-3.82024114D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.06261630 RMS(Int)= 0.00740851 Iteration 2 RMS(Cart)= 0.01092095 RMS(Int)= 0.00067214 Iteration 3 RMS(Cart)= 0.00002151 RMS(Int)= 0.00067199 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02501 -0.00019 0.00000 -0.00074 -0.00074 2.02426 R2 2.02843 0.00058 0.00000 0.00016 0.00016 2.02859 R3 2.63149 0.02343 0.00000 -0.01816 -0.01779 2.61370 R4 6.10202 -0.00188 0.00000 0.01525 0.01541 6.11743 R5 2.03761 -0.00056 0.00000 -0.00087 -0.00087 2.03674 R6 2.59366 -0.01690 0.00000 -0.00684 -0.00608 2.58758 R7 2.02645 0.00061 0.00000 -0.00051 -0.00051 2.02593 R8 2.02668 -0.00055 0.00000 -0.00133 -0.00133 2.02536 R9 7.23857 -0.03069 0.00000 -0.26830 -0.26914 6.96943 R10 2.02396 -0.00047 0.00000 -0.00083 -0.00083 2.02313 R11 2.02637 0.00036 0.00000 0.00002 0.00002 2.02639 R12 2.64661 0.01676 0.00000 -0.01588 -0.01532 2.63129 R13 2.03709 -0.00072 0.00000 -0.00072 -0.00072 2.03637 R14 2.58803 -0.02415 0.00000 0.00247 0.00265 2.59068 R15 2.03188 0.00078 0.00000 -0.00127 -0.00127 2.03061 R16 2.02323 -0.00009 0.00000 -0.00032 -0.00032 2.02291 A1 2.01921 0.00143 0.00000 0.00533 0.00530 2.02451 A2 2.13937 0.00157 0.00000 0.01058 0.00882 2.14819 A3 1.83757 0.00394 0.00000 -0.02821 -0.02761 1.80996 A4 2.02451 -0.00546 0.00000 0.00545 0.00573 2.03024 A5 2.23600 -0.00689 0.00000 0.03152 0.03059 2.26658 A6 0.99764 0.00793 0.00000 -0.04655 -0.04471 0.95293 A7 2.02546 0.00194 0.00000 0.00672 0.00589 2.03135 A8 2.24470 -0.00674 0.00000 -0.01563 -0.01462 2.23008 A9 2.01230 0.00476 0.00000 0.00755 0.00672 2.01902 A10 2.11304 -0.00807 0.00000 -0.00556 -0.00752 2.10553 A11 2.11904 0.01157 0.00000 0.01640 0.01565 2.13469 A12 0.87210 -0.01366 0.00000 0.05710 0.05752 0.92962 A13 2.04679 -0.00333 0.00000 -0.00327 -0.00388 2.04291 A14 1.49056 0.00395 0.00000 -0.00560 -0.00429 1.48626 A15 2.33464 0.00813 0.00000 0.00621 0.00463 2.33928 A16 1.73177 0.00410 0.00000 0.00195 0.00147 1.73324 A17 2.26846 -0.00876 0.00000 0.01570 0.01572 2.28419 A18 0.96336 0.01166 0.00000 -0.02956 -0.02870 0.93466 A19 2.04207 0.00158 0.00000 -0.00091 -0.00098 2.04109 A20 2.13286 0.00306 0.00000 0.01164 0.01106 2.14391 A21 2.06165 -0.00688 0.00000 -0.00665 -0.00617 2.05548 A22 2.04736 0.00230 0.00000 0.00101 0.00121 2.04857 A23 2.17093 -0.00850 0.00000 0.00097 0.00098 2.17191 A24 2.04314 0.00647 0.00000 0.00003 -0.00019 2.04295 A25 1.12897 -0.01727 0.00000 -0.00023 -0.00026 1.12871 A26 1.56540 -0.00169 0.00000 -0.02231 -0.02170 1.54370 A27 2.20078 0.01183 0.00000 0.07498 0.07450 2.27528 A28 2.07139 -0.00582 0.00000 -0.00671 -0.00705 2.06434 A29 2.22171 0.00589 0.00000 -0.01028 -0.01117 2.21054 A30 1.97368 0.00104 0.00000 0.00555 0.00474 1.97842 D1 3.05126 -0.00352 0.00000 -0.01141 -0.01164 3.03963 D2 -0.13323 -0.00473 0.00000 -0.05199 -0.05212 -0.18536 D3 0.39616 0.00181 0.00000 -0.06128 -0.06093 0.33523 D4 -2.78834 0.00060 0.00000 -0.10186 -0.10142 -2.88976 D5 -1.70120 0.00608 0.00000 -0.08795 -0.08796 -1.78916 D6 1.39749 0.00487 0.00000 -0.12854 -0.12844 1.26904 D7 -0.65833 -0.00416 0.00000 -0.04145 -0.04120 -0.69953 D8 -2.79185 -0.00369 0.00000 -0.04637 -0.04555 -2.83740 D9 1.41842 -0.00831 0.00000 -0.06464 -0.06407 1.35435 D10 1.81615 -0.00495 0.00000 -0.03146 -0.03178 1.78437 D11 -0.31737 -0.00448 0.00000 -0.03638 -0.03613 -0.35350 D12 -2.39028 -0.00910 0.00000 -0.05464 -0.05465 -2.44493 D13 -2.73887 -0.00333 0.00000 -0.07283 -0.07361 -2.81248 D14 1.41079 -0.00287 0.00000 -0.07775 -0.07796 1.33284 D15 -0.66212 -0.00748 0.00000 -0.09602 -0.09647 -0.75859 D16 -0.03408 0.00550 0.00000 0.08189 0.08165 0.04758 D17 -3.07324 0.00376 0.00000 -0.00750 -0.00828 -3.08152 D18 -0.92546 0.00500 0.00000 0.00116 0.00209 -0.92336 D19 3.06488 0.00424 0.00000 0.04155 0.04140 3.10628 D20 0.02572 0.00250 0.00000 -0.04784 -0.04854 -0.02282 D21 2.17350 0.00374 0.00000 -0.03918 -0.03816 2.13534 D22 -0.46882 -0.00621 0.00000 -0.08463 -0.08388 -0.55270 D23 1.92961 -0.00776 0.00000 -0.06536 -0.06479 1.86482 D24 -2.61561 -0.00405 0.00000 -0.10533 -0.10477 -2.72038 D25 -2.87823 -0.00176 0.00000 -0.02261 -0.02267 -2.90090 D26 -0.47980 -0.00331 0.00000 -0.00334 -0.00358 -0.48338 D27 1.25817 0.00040 0.00000 -0.04330 -0.04356 1.21461 D28 1.24035 -0.00561 0.00000 -0.01499 -0.01467 1.22568 D29 -2.64440 -0.00715 0.00000 0.00429 0.00442 -2.63999 D30 -0.90644 -0.00345 0.00000 -0.03568 -0.03556 -0.94200 D31 -1.84217 0.00545 0.00000 -0.06142 -0.06255 -1.90472 D32 1.06975 0.00780 0.00000 -0.05091 -0.05190 1.01785 D33 3.07884 -0.00715 0.00000 -0.03105 -0.03154 3.04731 D34 -0.29243 -0.00480 0.00000 -0.02055 -0.02088 -0.31331 D35 0.27035 0.00039 0.00000 -0.04485 -0.04506 0.22529 D36 -3.10093 0.00274 0.00000 -0.03434 -0.03440 -3.13533 D37 -0.84712 0.00115 0.00000 0.00074 -0.00086 -0.84799 D38 0.45487 -0.00938 0.00000 -0.02429 -0.02490 0.42997 D39 -2.89473 -0.00240 0.00000 -0.09537 -0.09558 -2.99031 D40 2.06529 0.00300 0.00000 0.01134 0.00993 2.07522 D41 -2.91590 -0.00753 0.00000 -0.01369 -0.01410 -2.93000 D42 0.01769 -0.00055 0.00000 -0.08477 -0.08478 -0.06710 Item Value Threshold Converged? Maximum Force 0.030689 0.000450 NO RMS Force 0.007792 0.000300 NO Maximum Displacement 0.203698 0.001800 NO RMS Displacement 0.067995 0.001200 NO Predicted change in Energy=-1.128503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611682 0.043207 -0.339974 2 1 0 1.717788 -0.976309 -0.651072 3 1 0 2.287086 0.745396 -0.790671 4 6 0 1.071730 0.407963 0.880027 5 1 0 1.104932 1.457242 1.124073 6 6 0 0.417880 -0.390241 1.780193 7 1 0 0.309262 -1.441500 1.600179 8 1 0 -0.014942 -0.002686 2.680839 9 6 0 -0.358633 -0.013581 -1.805466 10 1 0 -0.063779 1.006747 -1.940233 11 1 0 -0.199523 -0.678528 -2.631540 12 6 0 -1.239648 -0.419273 -0.806438 13 1 0 -1.545796 -1.452469 -0.805392 14 6 0 -1.548492 0.323671 0.303560 15 1 0 -1.434942 1.390847 0.249612 16 1 0 -2.114606 -0.000487 1.152303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071193 0.000000 3 H 1.073484 1.818751 0.000000 4 C 1.383111 2.162837 2.093366 0.000000 5 H 2.097551 3.073907 2.360181 1.077797 0.000000 6 C 2.471466 2.818561 3.375343 1.369287 2.077433 7 H 2.768546 2.696012 3.796112 2.126145 3.043432 8 H 3.431227 3.879681 4.232061 2.142991 2.410193 9 C 2.456224 2.563395 2.933545 3.071727 3.589922 10 H 2.509264 2.961153 2.629898 3.098675 3.310408 11 H 3.008760 2.772545 3.405816 3.889427 4.513063 12 C 2.926015 3.013446 3.714103 2.978415 3.570048 13 H 3.524675 3.301746 4.418350 3.626746 4.383562 14 C 3.237205 3.642781 4.010842 2.684210 2.999814 15 H 3.383143 4.044052 3.918199 2.765300 2.687015 16 H 4.014227 4.346451 4.868920 3.223927 3.534289 6 7 8 9 10 6 C 0.000000 7 H 1.072077 0.000000 8 H 1.071772 1.828420 0.000000 9 C 3.688061 3.752793 4.499463 0.000000 10 H 4.003141 4.320601 4.730290 1.070593 0.000000 11 H 4.464043 4.329946 5.358376 1.072319 1.826604 12 C 3.072280 3.039059 3.719483 1.392419 2.168339 13 H 3.416080 3.037784 4.074210 2.116579 3.087392 14 C 2.560612 2.871986 2.847760 2.444892 2.775892 15 H 2.991304 3.590051 3.141528 2.711863 2.612095 16 H 2.638113 2.855214 2.597117 3.439769 3.845022 11 12 13 14 15 11 H 0.000000 12 C 2.116617 0.000000 13 H 2.397135 1.077600 0.000000 14 C 3.382149 1.370929 2.093910 0.000000 15 H 3.756275 2.104736 3.034760 1.074555 0.000000 16 H 4.294735 2.185772 2.502872 1.070480 1.792375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707074 1.492873 0.060539 2 1 0 -0.473022 1.715238 1.081924 3 1 0 -0.791212 2.336914 -0.597400 4 6 0 -1.369735 0.343052 -0.329060 5 1 0 -1.636039 0.273400 -1.371115 6 6 0 -1.651426 -0.760900 0.430471 7 1 0 -1.390428 -0.790024 1.469885 8 1 0 -2.125840 -1.631062 0.022494 9 6 0 1.651376 0.813250 -0.033577 10 1 0 1.529887 1.179426 -1.032239 11 1 0 2.245512 1.407185 0.632840 12 6 0 1.408714 -0.511595 0.319597 13 1 0 1.644045 -0.806367 1.329028 14 6 0 0.675238 -1.392579 -0.432286 15 1 0 0.596603 -1.217019 -1.489482 16 1 0 0.357941 -2.372296 -0.140043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5756234 3.1125494 2.1369440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8016697253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.004892 -0.011075 -0.013125 Ang= -2.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724073. 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) = -231.573901694 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0025 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 -0.008944715 -0.008714618 -0.015154276 2 1 0.005162054 -0.001655386 0.007901033 3 1 -0.004215678 -0.000513375 -0.008186787 4 6 0.010079595 0.000833667 0.016305395 5 1 0.003485222 -0.000483618 0.000431881 6 6 -0.021157232 0.011929633 -0.033086359 7 1 0.002809327 -0.001381774 0.002495029 8 1 0.005109453 0.000762959 0.001808887 9 6 0.011816135 0.006387624 0.024550317 10 1 -0.009220184 0.001787736 -0.002866271 11 1 0.007786543 0.000441740 0.000349296 12 6 -0.004934713 -0.002262834 0.011917519 13 1 0.001759142 0.000022690 -0.001588727 14 6 -0.000020332 0.000495579 -0.001852137 15 1 0.009259457 -0.000073369 0.005300500 16 1 -0.008774073 -0.007576654 -0.008325302 ------------------------------------------------------------------- Cartesian Forces: Max 0.033086359 RMS 0.009256403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025663060 RMS 0.004895223 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09293 0.00631 0.01054 0.01988 0.02190 Eigenvalues --- 0.02373 0.02535 0.02680 0.02911 0.03273 Eigenvalues --- 0.03385 0.03578 0.04271 0.04524 0.06428 Eigenvalues --- 0.07049 0.08289 0.09426 0.10153 0.10724 Eigenvalues --- 0.11975 0.12114 0.12976 0.13840 0.15634 Eigenvalues --- 0.15959 0.16375 0.21590 0.35980 0.36029 Eigenvalues --- 0.36032 0.36038 0.36052 0.36058 0.36063 Eigenvalues --- 0.36104 0.36368 0.36369 0.40947 0.43457 Eigenvalues --- 0.45640 0.473331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D5 A12 D31 A25 1 0.27630 0.25123 -0.24993 0.23226 -0.22473 D32 D4 D24 A18 D3 1 0.20223 0.20059 0.20022 0.18495 0.17552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00135 0.00175 0.01463 -0.09293 2 R2 0.00162 0.00173 -0.02687 0.00631 3 R3 0.02877 0.13449 -0.01710 0.01054 4 R4 -0.61174 -0.12997 0.00367 0.01988 5 R5 0.00000 -0.00353 0.00100 0.02190 6 R6 -0.02932 -0.08266 0.00057 0.02373 7 R7 -0.00131 0.00204 0.00156 0.02535 8 R8 -0.00158 -0.00045 0.00412 0.02680 9 R9 0.60559 -0.13698 -0.00272 0.02911 10 R10 -0.00131 0.00084 -0.00366 0.03273 11 R11 -0.00158 0.00152 0.00078 0.03385 12 R12 -0.01923 0.11040 -0.01007 0.03578 13 R13 0.00000 -0.00373 -0.00657 0.04271 14 R14 0.02863 -0.10947 -0.00315 0.04524 15 R15 0.00145 0.00581 -0.00310 0.06428 16 R16 0.00152 -0.00126 -0.00680 0.07049 17 A1 -0.01170 -0.00932 -0.00448 0.08289 18 A2 -0.01695 -0.02033 -0.00197 0.09426 19 A3 0.00227 0.13098 0.00186 0.10153 20 A4 0.00492 -0.05918 -0.00379 0.10724 21 A5 -0.01738 -0.10293 -0.00415 0.11975 22 A6 0.08069 0.14094 0.00066 0.12114 23 A7 -0.01355 0.01289 0.00373 0.12976 24 A8 0.02272 -0.04470 0.00319 0.13840 25 A9 -0.00914 0.03332 0.00201 0.15634 26 A10 0.00062 -0.05886 -0.00044 0.15959 27 A11 -0.01550 0.07331 0.01611 0.16375 28 A12 -0.07187 -0.24993 -0.00301 0.21590 29 A13 0.01423 -0.01607 0.00081 0.35980 30 A14 0.00762 0.04916 -0.00042 0.36029 31 A15 0.01882 0.06797 0.00065 0.36032 32 A16 -0.03397 0.09079 -0.00019 0.36038 33 A17 0.03299 -0.11964 0.00047 0.36052 34 A18 -0.03746 0.18495 0.00034 0.36058 35 A19 0.01988 0.00143 0.00034 0.36063 36 A20 -0.00065 0.00335 0.00025 0.36104 37 A21 -0.00864 -0.06016 -0.00036 0.36368 38 A22 -0.00143 0.02180 -0.00028 0.36369 39 A23 -0.02570 -0.09284 0.00720 0.40947 40 A24 0.01423 0.06392 -0.00779 0.43457 41 A25 0.11843 -0.22473 -0.00401 0.45640 42 A26 0.04501 -0.01730 -0.01128 0.47333 43 A27 -0.08532 0.03258 0.000001000.00000 44 A28 0.05720 -0.04820 0.000001000.00000 45 A29 0.07998 0.10905 0.000001000.00000 46 A30 -0.14544 -0.00583 0.000001000.00000 47 D1 -0.01443 -0.05661 0.000001000.00000 48 D2 -0.01451 -0.03154 0.000001000.00000 49 D3 0.04928 0.17552 0.000001000.00000 50 D4 0.04921 0.20059 0.000001000.00000 51 D5 0.06187 0.25123 0.000001000.00000 52 D6 0.06179 0.27630 0.000001000.00000 53 D7 -0.05947 0.03512 0.000001000.00000 54 D8 -0.06003 0.00584 0.000001000.00000 55 D9 0.13757 0.01577 0.000001000.00000 56 D10 -0.10444 0.08469 0.000001000.00000 57 D11 -0.10500 0.05542 0.000001000.00000 58 D12 0.09260 0.06535 0.000001000.00000 59 D13 -0.02541 0.16988 0.000001000.00000 60 D14 -0.02597 0.14061 0.000001000.00000 61 D15 0.17163 0.15053 0.000001000.00000 62 D16 -0.01405 -0.06316 0.000001000.00000 63 D17 0.04920 0.09452 0.000001000.00000 64 D18 0.06168 0.08064 0.000001000.00000 65 D19 -0.01432 -0.03904 0.000001000.00000 66 D20 0.04893 0.11864 0.000001000.00000 67 D21 0.06141 0.10476 0.000001000.00000 68 D22 0.06011 0.07736 0.000001000.00000 69 D23 0.08574 0.06871 0.000001000.00000 70 D24 0.02301 0.20022 0.000001000.00000 71 D25 0.00645 0.00861 0.000001000.00000 72 D26 0.03208 -0.00004 0.000001000.00000 73 D27 -0.03065 0.13147 0.000001000.00000 74 D28 -0.03335 -0.05837 0.000001000.00000 75 D29 -0.00772 -0.06702 0.000001000.00000 76 D30 -0.07045 0.06449 0.000001000.00000 77 D31 -0.05862 0.23226 0.000001000.00000 78 D32 -0.12722 0.20223 0.000001000.00000 79 D33 0.02349 -0.05739 0.000001000.00000 80 D34 -0.04511 -0.08742 0.000001000.00000 81 D35 -0.01855 0.14430 0.000001000.00000 82 D36 -0.08715 0.11427 0.000001000.00000 83 D37 0.00165 0.07461 0.000001000.00000 84 D38 0.10657 -0.07478 0.000001000.00000 85 D39 0.04625 0.17350 0.000001000.00000 86 D40 -0.06852 0.03993 0.000001000.00000 87 D41 0.03640 -0.10946 0.000001000.00000 88 D42 -0.02392 0.13882 0.000001000.00000 RFO step: Lambda0=2.248183909D-03 Lambda=-3.19712101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.04307509 RMS(Int)= 0.00837594 Iteration 2 RMS(Cart)= 0.01314271 RMS(Int)= 0.00028981 Iteration 3 RMS(Cart)= 0.00002936 RMS(Int)= 0.00028917 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02426 -0.00021 0.00000 -0.00065 -0.00065 2.02361 R2 2.02859 0.00045 0.00000 0.00064 0.00064 2.02923 R3 2.61370 0.01240 0.00000 -0.00182 -0.00189 2.61181 R4 6.11743 -0.00204 0.00000 -0.03156 -0.03139 6.08604 R5 2.03674 -0.00027 0.00000 -0.00090 -0.00090 2.03585 R6 2.58758 -0.00470 0.00000 0.00149 0.00146 2.58904 R7 2.02593 0.00065 0.00000 0.00076 0.00076 2.02669 R8 2.02536 -0.00027 0.00000 -0.00088 -0.00088 2.02448 R9 6.96943 -0.02566 0.00000 -0.28027 -0.28033 6.68909 R10 2.02313 -0.00047 0.00000 -0.00115 -0.00115 2.02198 R11 2.02639 0.00061 0.00000 0.00154 0.00154 2.02793 R12 2.63129 0.00830 0.00000 -0.00177 -0.00184 2.62945 R13 2.03637 -0.00052 0.00000 -0.00134 -0.00134 2.03503 R14 2.59068 -0.00911 0.00000 0.00312 0.00306 2.59374 R15 2.03061 0.00064 0.00000 0.00040 0.00040 2.03102 R16 2.02291 0.00033 0.00000 0.00086 0.00086 2.02377 A1 2.02451 0.00080 0.00000 0.00023 0.00032 2.02483 A2 2.14819 0.00074 0.00000 -0.00231 -0.00260 2.14559 A3 1.80996 0.00087 0.00000 -0.00984 -0.01006 1.79990 A4 2.03024 -0.00232 0.00000 0.00429 0.00435 2.03459 A5 2.26658 -0.00229 0.00000 0.01790 0.01779 2.28437 A6 0.95293 0.00318 0.00000 -0.01526 -0.01462 0.93831 A7 2.03135 0.00105 0.00000 0.00238 0.00225 2.03360 A8 2.23008 -0.00483 0.00000 -0.01764 -0.01819 2.21189 A9 2.01902 0.00361 0.00000 0.01221 0.01201 2.03103 A10 2.10553 -0.00460 0.00000 -0.00849 -0.00907 2.09646 A11 2.13469 0.00659 0.00000 0.01361 0.01288 2.14757 A12 0.92962 -0.00618 0.00000 0.02318 0.02267 0.95228 A13 2.04291 -0.00195 0.00000 -0.00446 -0.00483 2.03808 A14 1.48626 0.00178 0.00000 -0.00469 -0.00420 1.48206 A15 2.33928 0.00573 0.00000 0.02586 0.02546 2.36474 A16 1.73324 0.00206 0.00000 0.01097 0.01087 1.74411 A17 2.28419 -0.00408 0.00000 0.00178 0.00210 2.28628 A18 0.93466 0.00557 0.00000 0.00122 0.00080 0.93546 A19 2.04109 0.00071 0.00000 -0.00433 -0.00450 2.03659 A20 2.14391 0.00137 0.00000 -0.00017 -0.00035 2.14356 A21 2.05548 -0.00322 0.00000 -0.00095 -0.00071 2.05477 A22 2.04857 0.00086 0.00000 -0.00142 -0.00136 2.04722 A23 2.17191 -0.00514 0.00000 -0.00952 -0.00959 2.16233 A24 2.04295 0.00438 0.00000 0.00954 0.00948 2.05243 A25 1.12871 -0.01029 0.00000 -0.02888 -0.02900 1.09971 A26 1.54370 -0.00242 0.00000 -0.03045 -0.03001 1.51369 A27 2.27528 0.00910 0.00000 0.07064 0.07037 2.34565 A28 2.06434 -0.00342 0.00000 -0.00576 -0.00656 2.05778 A29 2.21054 0.00330 0.00000 -0.00034 0.00040 2.21094 A30 1.97842 0.00078 0.00000 0.00274 0.00268 1.98110 D1 3.03963 -0.00234 0.00000 -0.01880 -0.01912 3.02050 D2 -0.18536 -0.00472 0.00000 -0.06461 -0.06475 -0.25010 D3 0.33523 -0.00047 0.00000 -0.02467 -0.02468 0.31054 D4 -2.88976 -0.00285 0.00000 -0.07048 -0.07031 -2.96007 D5 -1.78916 0.00067 0.00000 -0.04233 -0.04245 -1.83161 D6 1.26904 -0.00170 0.00000 -0.08814 -0.08808 1.18097 D7 -0.69953 -0.00277 0.00000 -0.02235 -0.02157 -0.72111 D8 -2.83740 -0.00366 0.00000 -0.04293 -0.04304 -2.88044 D9 1.35435 -0.00656 0.00000 -0.04960 -0.04969 1.30466 D10 1.78437 -0.00312 0.00000 -0.01195 -0.01138 1.77299 D11 -0.35350 -0.00400 0.00000 -0.03253 -0.03285 -0.38635 D12 -2.44493 -0.00690 0.00000 -0.03920 -0.03950 -2.48443 D13 -2.81248 -0.00264 0.00000 -0.02840 -0.02769 -2.84018 D14 1.33284 -0.00352 0.00000 -0.04898 -0.04916 1.28368 D15 -0.75859 -0.00642 0.00000 -0.05565 -0.05581 -0.81441 D16 0.04758 0.00561 0.00000 0.06922 0.06902 0.11659 D17 -3.08152 0.00151 0.00000 0.00526 0.00506 -3.07646 D18 -0.92336 0.00406 0.00000 0.03785 0.03791 -0.88545 D19 3.10628 0.00314 0.00000 0.02330 0.02306 3.12934 D20 -0.02282 -0.00096 0.00000 -0.04066 -0.04090 -0.06372 D21 2.13534 0.00160 0.00000 -0.00807 -0.00805 2.12729 D22 -0.55270 -0.00556 0.00000 -0.05683 -0.05688 -0.60958 D23 1.86482 -0.00622 0.00000 -0.04608 -0.04601 1.81881 D24 -2.72038 -0.00401 0.00000 -0.04766 -0.04776 -2.76814 D25 -2.90090 -0.00187 0.00000 -0.02952 -0.02946 -2.93036 D26 -0.48338 -0.00253 0.00000 -0.01877 -0.01860 -0.50198 D27 1.21461 -0.00032 0.00000 -0.02034 -0.02035 1.19426 D28 1.22568 -0.00401 0.00000 -0.03164 -0.03153 1.19414 D29 -2.63999 -0.00468 0.00000 -0.02089 -0.02067 -2.66066 D30 -0.94200 -0.00247 0.00000 -0.02246 -0.02242 -0.96442 D31 -1.90472 0.00179 0.00000 -0.01760 -0.01798 -1.92270 D32 1.01785 0.00289 0.00000 -0.02404 -0.02457 0.99328 D33 3.04731 -0.00475 0.00000 -0.03529 -0.03525 3.01206 D34 -0.31331 -0.00365 0.00000 -0.04172 -0.04184 -0.35515 D35 0.22529 -0.00069 0.00000 -0.01465 -0.01484 0.21045 D36 -3.13533 0.00040 0.00000 -0.02109 -0.02143 3.12643 D37 -0.84799 0.00197 0.00000 0.02752 0.02750 -0.82048 D38 0.42997 -0.00621 0.00000 -0.02898 -0.02890 0.40107 D39 -2.99031 -0.00315 0.00000 -0.04401 -0.04399 -3.03430 D40 2.07522 0.00266 0.00000 0.01986 0.01964 2.09487 D41 -2.93000 -0.00552 0.00000 -0.03664 -0.03676 -2.96676 D42 -0.06710 -0.00245 0.00000 -0.05167 -0.05185 -0.11895 Item Value Threshold Converged? Maximum Force 0.025663 0.000450 NO RMS Force 0.004895 0.000300 NO Maximum Displacement 0.137873 0.001800 NO RMS Displacement 0.053906 0.001200 NO Predicted change in Energy=-1.286527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594113 0.035338 -0.373800 2 1 0 1.689633 -0.989822 -0.668151 3 1 0 2.267019 0.725773 -0.846658 4 6 0 1.067275 0.421403 0.844241 5 1 0 1.124911 1.470485 1.082422 6 6 0 0.356998 -0.362216 1.715167 7 1 0 0.251557 -1.413315 1.530020 8 1 0 -0.075107 0.014082 2.620366 9 6 0 -0.315945 -0.005855 -1.741673 10 1 0 -0.050547 1.021907 -1.876328 11 1 0 -0.126563 -0.664713 -2.567299 12 6 0 -1.211569 -0.431790 -0.765683 13 1 0 -1.509066 -1.466569 -0.786187 14 6 0 -1.532882 0.300152 0.350070 15 1 0 -1.388334 1.364482 0.312197 16 1 0 -2.141493 -0.019341 1.171299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070850 0.000000 3 H 1.073824 1.818930 0.000000 4 C 1.382110 2.160142 2.095511 0.000000 5 H 2.097709 3.071894 2.362278 1.077324 0.000000 6 C 2.460139 2.801787 3.375625 1.370060 2.085389 7 H 2.743280 2.660708 3.779733 2.121764 3.046210 8 H 3.428087 3.864774 4.244092 2.150714 2.434425 9 C 2.349701 2.478505 2.829847 2.963579 3.497308 10 H 2.436353 2.921468 2.553238 3.001937 3.215140 11 H 2.874410 2.647834 3.259339 3.774056 4.409730 12 C 2.871173 2.955991 3.667026 2.917692 3.534584 13 H 3.472104 3.236185 4.366788 3.586121 4.365297 14 C 3.220592 3.617377 4.006565 2.649477 2.994977 15 H 3.336496 3.997213 3.887480 2.683745 2.630757 16 H 4.042904 4.359236 4.905336 3.255368 3.591222 6 7 8 9 10 6 C 0.000000 7 H 1.072477 0.000000 8 H 1.071308 1.825658 0.000000 9 C 3.539716 3.606519 4.368728 0.000000 10 H 3.870494 4.198188 4.608316 1.069983 0.000000 11 H 4.320283 4.182272 5.232139 1.073134 1.824255 12 C 2.935960 2.893852 3.599400 1.391445 2.166735 13 H 3.310372 2.909888 3.981604 2.114279 3.083537 14 C 2.423607 2.740890 2.713151 2.439255 2.770397 15 H 2.827719 3.447969 2.979226 2.691881 2.587793 16 H 2.579886 2.792585 2.524057 3.437763 3.839829 11 12 13 14 15 11 H 0.000000 12 C 2.115965 0.000000 13 H 2.393041 1.076890 0.000000 14 C 3.379310 1.372548 2.100702 0.000000 15 H 3.741817 2.102300 3.039057 1.074768 0.000000 16 H 4.295761 2.187870 2.515190 1.070935 1.794512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684996 1.491066 0.083162 2 1 0 -0.442394 1.694771 1.106084 3 1 0 -0.771348 2.346772 -0.559807 4 6 0 -1.347756 0.346617 -0.318351 5 1 0 -1.641536 0.299145 -1.353757 6 6 0 -1.545741 -0.788385 0.423024 7 1 0 -1.264317 -0.811261 1.457666 8 1 0 -2.019464 -1.666208 0.032238 9 6 0 1.564969 0.829531 -0.062178 10 1 0 1.439033 1.173904 -1.067370 11 1 0 2.143770 1.453003 0.591955 12 6 0 1.373584 -0.497523 0.309871 13 1 0 1.641857 -0.771947 1.316058 14 6 0 0.642140 -1.399629 -0.421622 15 1 0 0.511523 -1.207991 -1.471070 16 1 0 0.389670 -2.400256 -0.135432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459309 3.3645541 2.2373094 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 224.6190337271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000878 -0.006972 -0.005067 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724231. 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) = -231.586506064 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010684271 -0.007660596 -0.012371634 2 1 0.006363467 -0.001876010 0.008121823 3 1 -0.003783753 -0.001023173 -0.007358857 4 6 0.013451336 0.000783080 0.015463394 5 1 0.003051856 -0.000552181 0.001096179 6 6 -0.020170372 0.010757622 -0.030579728 7 1 0.002197934 -0.000963784 0.002880507 8 1 0.005813769 0.001488695 0.002184934 9 6 0.011070369 0.004828926 0.022715118 10 1 -0.009976173 0.002241077 -0.003709338 11 1 0.006571960 0.001229715 0.000281346 12 6 -0.007271808 -0.001612589 0.005746621 13 1 0.000717471 0.000026892 -0.000959579 14 6 0.004774910 -0.000053160 -0.000015418 15 1 0.005887846 -0.000543223 0.004819218 16 1 -0.008014542 -0.007071291 -0.008314582 ------------------------------------------------------------------- Cartesian Forces: Max 0.030579728 RMS 0.008694644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019173507 RMS 0.004049538 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09249 0.00691 0.01015 0.01973 0.02192 Eigenvalues --- 0.02343 0.02570 0.02698 0.02945 0.03272 Eigenvalues --- 0.03357 0.03684 0.04157 0.04686 0.06206 Eigenvalues --- 0.07042 0.08038 0.09392 0.10212 0.10888 Eigenvalues --- 0.12096 0.12211 0.13113 0.13835 0.15610 Eigenvalues --- 0.15896 0.16366 0.21690 0.35980 0.36030 Eigenvalues --- 0.36032 0.36040 0.36052 0.36059 0.36064 Eigenvalues --- 0.36104 0.36369 0.36370 0.40835 0.43471 Eigenvalues --- 0.45568 0.473661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 A12 D5 D31 A25 1 0.27229 -0.25010 0.24825 0.23596 -0.22304 D32 D24 D4 D13 A18 1 0.20548 0.19944 0.19617 0.18125 0.17899 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00106 0.00149 0.00885 -0.09249 2 R2 0.00142 0.00179 -0.02293 0.00691 3 R3 0.01926 0.13273 -0.01553 0.01015 4 R4 -0.62014 -0.13730 0.00119 0.01973 5 R5 0.00001 -0.00358 0.00002 0.02192 6 R6 -0.03621 -0.08131 -0.00006 0.02343 7 R7 -0.00151 0.00220 0.00381 0.02570 8 R8 -0.00180 -0.00068 0.00000 0.02698 9 R9 0.60365 -0.15084 -0.00237 0.02945 10 R10 -0.00158 0.00042 -0.00106 0.03272 11 R11 -0.00175 0.00171 -0.00213 0.03357 12 R12 -0.02604 0.10912 -0.00973 0.03684 13 R13 0.00000 -0.00385 -0.00516 0.04157 14 R14 0.02033 -0.10674 -0.00615 0.04686 15 R15 0.00126 0.00605 0.00136 0.06206 16 R16 0.00125 -0.00137 0.00516 0.07042 17 A1 -0.01173 -0.00908 -0.00331 0.08038 18 A2 -0.01952 -0.01718 -0.00167 0.09392 19 A3 0.00383 0.12747 0.00105 0.10212 20 A4 0.00931 -0.05897 -0.00314 0.10888 21 A5 -0.01668 -0.10055 -0.00311 0.12096 22 A6 0.07263 0.13561 0.00091 0.12211 23 A7 -0.00337 0.01190 0.00296 0.13113 24 A8 0.00692 -0.04165 0.00166 0.13835 25 A9 -0.00334 0.03195 0.00116 0.15610 26 A10 0.00216 -0.05435 -0.00096 0.15896 27 A11 -0.01659 0.07561 0.01192 0.16366 28 A12 -0.05586 -0.25010 -0.00499 0.21690 29 A13 0.01706 -0.01446 0.00024 0.35980 30 A14 0.00005 0.04675 0.00011 0.36030 31 A15 0.00996 0.06593 0.00021 0.36032 32 A16 -0.02539 0.09330 0.00021 0.36040 33 A17 0.03274 -0.12108 0.00027 0.36052 34 A18 -0.05848 0.17899 -0.00001 0.36059 35 A19 0.01603 0.00092 0.00010 0.36064 36 A20 -0.00069 0.00095 0.00023 0.36104 37 A21 -0.00054 -0.05889 -0.00012 0.36369 38 A22 0.01480 0.01901 -0.00012 0.36370 39 A23 -0.02698 -0.09050 0.00370 0.40835 40 A24 0.01010 0.06393 -0.00679 0.43471 41 A25 0.11536 -0.22304 -0.00405 0.45568 42 A26 0.03097 -0.02233 -0.00952 0.47366 43 A27 0.02998 0.03509 0.000001000.00000 44 A28 0.04364 -0.05065 0.000001000.00000 45 A29 0.06631 0.11344 0.000001000.00000 46 A30 -0.14881 -0.00454 0.000001000.00000 47 D1 -0.01729 -0.05390 0.000001000.00000 48 D2 -0.01569 -0.02986 0.000001000.00000 49 D3 0.04255 0.17214 0.000001000.00000 50 D4 0.04415 0.19617 0.000001000.00000 51 D5 0.05949 0.24825 0.000001000.00000 52 D6 0.06108 0.27229 0.000001000.00000 53 D7 -0.05579 0.04478 0.000001000.00000 54 D8 -0.04063 -0.00041 0.000001000.00000 55 D9 0.13156 0.01322 0.000001000.00000 56 D10 -0.09840 0.09470 0.000001000.00000 57 D11 -0.08324 0.04951 0.000001000.00000 58 D12 0.08895 0.06314 0.000001000.00000 59 D13 -0.01595 0.18125 0.000001000.00000 60 D14 -0.00078 0.13607 0.000001000.00000 61 D15 0.17140 0.14970 0.000001000.00000 62 D16 -0.01259 -0.06389 0.000001000.00000 63 D17 0.05072 0.09823 0.000001000.00000 64 D18 0.05382 0.07758 0.000001000.00000 65 D19 -0.01100 -0.04117 0.000001000.00000 66 D20 0.05231 0.12095 0.000001000.00000 67 D21 0.05541 0.10031 0.000001000.00000 68 D22 0.05363 0.07859 0.000001000.00000 69 D23 0.08587 0.06906 0.000001000.00000 70 D24 0.01855 0.19944 0.000001000.00000 71 D25 0.00671 0.01089 0.000001000.00000 72 D26 0.03895 0.00136 0.000001000.00000 73 D27 -0.02837 0.13174 0.000001000.00000 74 D28 -0.02524 -0.05892 0.000001000.00000 75 D29 0.00700 -0.06845 0.000001000.00000 76 D30 -0.06032 0.06192 0.000001000.00000 77 D31 -0.08840 0.23596 0.000001000.00000 78 D32 -0.09764 0.20548 0.000001000.00000 79 D33 -0.00271 -0.05065 0.000001000.00000 80 D34 -0.01195 -0.08113 0.000001000.00000 81 D35 -0.05628 0.14420 0.000001000.00000 82 D36 -0.06551 0.11371 0.000001000.00000 83 D37 -0.03599 0.08653 0.000001000.00000 84 D38 0.06012 -0.07344 0.000001000.00000 85 D39 -0.13159 0.17403 0.000001000.00000 86 D40 -0.04471 0.05053 0.000001000.00000 87 D41 0.05140 -0.10944 0.000001000.00000 88 D42 -0.14031 0.13803 0.000001000.00000 RFO step: Lambda0=8.399721654D-04 Lambda=-2.68389924D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.04066468 RMS(Int)= 0.00772661 Iteration 2 RMS(Cart)= 0.01177077 RMS(Int)= 0.00051087 Iteration 3 RMS(Cart)= 0.00002028 RMS(Int)= 0.00051063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02361 0.00013 0.00000 0.00042 0.00042 2.02403 R2 2.02923 0.00021 0.00000 0.00039 0.00039 2.02962 R3 2.61181 0.00909 0.00000 0.00301 0.00338 2.61519 R4 6.08604 -0.00042 0.00000 -0.00755 -0.00790 6.07813 R5 2.03585 -0.00013 0.00000 -0.00089 -0.00089 2.03496 R6 2.58904 -0.00550 0.00000 -0.00746 -0.00720 2.58184 R7 2.02669 0.00023 0.00000 -0.00018 -0.00018 2.02651 R8 2.02448 0.00002 0.00000 0.00006 0.00006 2.02454 R9 6.68909 -0.01917 0.00000 -0.27358 -0.27377 6.41532 R10 2.02198 0.00014 0.00000 0.00061 0.00061 2.02259 R11 2.02793 0.00019 0.00000 0.00081 0.00081 2.02874 R12 2.62945 0.00552 0.00000 -0.00125 -0.00091 2.62854 R13 2.03503 -0.00021 0.00000 -0.00096 -0.00096 2.03406 R14 2.59374 -0.00848 0.00000 -0.00507 -0.00472 2.58902 R15 2.03102 0.00008 0.00000 -0.00079 -0.00079 2.03022 R16 2.02377 0.00029 0.00000 0.00141 0.00141 2.02518 A1 2.02483 0.00068 0.00000 -0.00213 -0.00239 2.02244 A2 2.14559 0.00053 0.00000 -0.01177 -0.01216 2.13343 A3 1.79990 0.00020 0.00000 0.00216 0.00165 1.80155 A4 2.03459 -0.00259 0.00000 -0.00371 -0.00437 2.03022 A5 2.28437 -0.00132 0.00000 0.02067 0.02046 2.30482 A6 0.93831 0.00441 0.00000 0.00657 0.00800 0.94631 A7 2.03360 0.00226 0.00000 0.01373 0.01336 2.04696 A8 2.21189 -0.00571 0.00000 -0.03603 -0.03656 2.17533 A9 2.03103 0.00316 0.00000 0.01629 0.01579 2.04682 A10 2.09646 -0.00324 0.00000 -0.01446 -0.01578 2.08068 A11 2.14757 0.00448 0.00000 0.01709 0.01508 2.16266 A12 0.95228 -0.00291 0.00000 0.02852 0.02871 0.98099 A13 2.03808 -0.00147 0.00000 -0.00697 -0.00799 2.03009 A14 1.48206 0.00104 0.00000 0.00200 0.00270 1.48477 A15 2.36474 0.00456 0.00000 0.03876 0.03754 2.40228 A16 1.74411 0.00185 0.00000 0.02938 0.02959 1.77370 A17 2.28628 -0.00294 0.00000 0.00188 0.00187 2.28816 A18 0.93546 0.00562 0.00000 0.01889 0.01903 0.95449 A19 2.03659 0.00042 0.00000 -0.00670 -0.00762 2.02897 A20 2.14356 0.00111 0.00000 -0.00826 -0.00941 2.13416 A21 2.05477 -0.00309 0.00000 -0.00696 -0.00738 2.04739 A22 2.04722 0.00204 0.00000 0.00933 0.00890 2.05611 A23 2.16233 -0.00544 0.00000 -0.02559 -0.02492 2.13741 A24 2.05243 0.00339 0.00000 0.01239 0.01192 2.06435 A25 1.09971 -0.00633 0.00000 -0.02768 -0.02782 1.07189 A26 1.51369 -0.00140 0.00000 -0.02034 -0.02041 1.49328 A27 2.34565 0.00658 0.00000 0.07067 0.07050 2.41615 A28 2.05778 -0.00254 0.00000 -0.01063 -0.01115 2.04663 A29 2.21094 0.00219 0.00000 0.00376 0.00432 2.21526 A30 1.98110 0.00040 0.00000 -0.00058 -0.00104 1.98006 D1 3.02050 -0.00357 0.00000 -0.05750 -0.05799 2.96251 D2 -0.25010 -0.00604 0.00000 -0.11386 -0.11388 -0.36398 D3 0.31054 -0.00006 0.00000 -0.01099 -0.01108 0.29946 D4 -2.96007 -0.00253 0.00000 -0.06735 -0.06697 -3.02703 D5 -1.83161 -0.00039 0.00000 -0.03960 -0.03976 -1.87137 D6 1.18097 -0.00286 0.00000 -0.09596 -0.09565 1.08532 D7 -0.72111 -0.00300 0.00000 -0.04922 -0.04850 -0.76961 D8 -2.88044 -0.00346 0.00000 -0.06106 -0.06107 -2.94151 D9 1.30466 -0.00582 0.00000 -0.07345 -0.07363 1.23103 D10 1.77299 -0.00331 0.00000 -0.01810 -0.01770 1.75528 D11 -0.38635 -0.00377 0.00000 -0.02995 -0.03028 -0.41662 D12 -2.48443 -0.00613 0.00000 -0.04234 -0.04283 -2.52726 D13 -2.84018 -0.00276 0.00000 -0.03179 -0.03087 -2.87105 D14 1.28368 -0.00322 0.00000 -0.04363 -0.04345 1.24023 D15 -0.81441 -0.00558 0.00000 -0.05602 -0.05600 -0.87041 D16 0.11659 0.00566 0.00000 0.09874 0.09818 0.21477 D17 -3.07646 0.00024 0.00000 -0.00499 -0.00576 -3.08222 D18 -0.88545 0.00330 0.00000 0.04520 0.04464 -0.84081 D19 3.12934 0.00314 0.00000 0.04229 0.04214 -3.11171 D20 -0.06372 -0.00229 0.00000 -0.06144 -0.06180 -0.12552 D21 2.12729 0.00078 0.00000 -0.01125 -0.01140 2.11589 D22 -0.60958 -0.00578 0.00000 -0.09497 -0.09533 -0.70491 D23 1.81881 -0.00592 0.00000 -0.05992 -0.06024 1.75857 D24 -2.76814 -0.00420 0.00000 -0.05653 -0.05723 -2.82537 D25 -2.93036 -0.00224 0.00000 -0.04942 -0.04924 -2.97961 D26 -0.50198 -0.00239 0.00000 -0.01437 -0.01415 -0.51613 D27 1.19426 -0.00066 0.00000 -0.01098 -0.01115 1.18311 D28 1.19414 -0.00380 0.00000 -0.06318 -0.06278 1.13137 D29 -2.66066 -0.00395 0.00000 -0.02813 -0.02768 -2.68834 D30 -0.96442 -0.00222 0.00000 -0.02474 -0.02468 -0.98910 D31 -1.92270 0.00114 0.00000 -0.00512 -0.00541 -1.92810 D32 0.99328 0.00158 0.00000 -0.02353 -0.02398 0.96929 D33 3.01206 -0.00527 0.00000 -0.07207 -0.07181 2.94025 D34 -0.35515 -0.00482 0.00000 -0.09048 -0.09038 -0.44554 D35 0.21045 0.00001 0.00000 0.00395 0.00379 0.21424 D36 3.12643 0.00045 0.00000 -0.01446 -0.01479 3.11164 D37 -0.82048 0.00124 0.00000 0.02604 0.02633 -0.79415 D38 0.40107 -0.00352 0.00000 -0.01433 -0.01422 0.38685 D39 -3.03430 -0.00333 0.00000 -0.04676 -0.04665 -3.08095 D40 2.09487 0.00152 0.00000 0.00719 0.00729 2.10215 D41 -2.96676 -0.00324 0.00000 -0.03317 -0.03327 -3.00003 D42 -0.11895 -0.00305 0.00000 -0.06560 -0.06569 -0.18464 Item Value Threshold Converged? Maximum Force 0.019174 0.000450 NO RMS Force 0.004050 0.000300 NO Maximum Displacement 0.139751 0.001800 NO RMS Displacement 0.048701 0.001200 NO Predicted change in Energy=-1.296676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574210 0.015972 -0.402250 2 1 0 1.678292 -1.020654 -0.650788 3 1 0 2.250286 0.687113 -0.898266 4 6 0 1.079042 0.435959 0.819875 5 1 0 1.164801 1.483656 1.053513 6 6 0 0.313793 -0.330602 1.652591 7 1 0 0.229459 -1.383072 1.464984 8 1 0 -0.107174 0.023157 2.572051 9 6 0 -0.277110 0.012295 -1.672797 10 1 0 -0.082372 1.054373 -1.820137 11 1 0 -0.052610 -0.634313 -2.499863 12 6 0 -1.197186 -0.446219 -0.735778 13 1 0 -1.477807 -1.484667 -0.774098 14 6 0 -1.535268 0.276827 0.377747 15 1 0 -1.368410 1.337637 0.345102 16 1 0 -2.191946 -0.027463 1.168113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071073 0.000000 3 H 1.074030 1.817935 0.000000 4 C 1.383897 2.154918 2.094493 0.000000 5 H 2.107359 3.072440 2.371118 1.076852 0.000000 6 C 2.435393 2.764703 3.360449 1.366250 2.091565 7 H 2.692999 2.589779 3.735553 2.108751 3.043403 8 H 3.416661 3.829376 4.247535 2.155837 2.461084 9 C 2.245370 2.436203 2.728188 2.869156 3.417130 10 H 2.415149 2.961934 2.534960 2.949743 3.161897 11 H 2.733019 2.562100 3.100744 3.666985 4.312118 12 C 2.829398 2.933525 3.632617 2.894737 3.536235 13 H 3.421256 3.192409 4.316332 3.573098 4.374298 14 C 3.216410 3.615012 4.015839 2.656203 3.033722 15 H 3.311246 3.979413 3.881251 2.651123 2.634450 16 H 4.080669 4.390168 4.951158 3.321956 3.682983 6 7 8 9 10 6 C 0.000000 7 H 1.072381 0.000000 8 H 1.071338 1.821098 0.000000 9 C 3.394842 3.471214 4.248261 0.000000 10 H 3.759647 4.102487 4.511689 1.070308 0.000000 11 H 4.179637 4.044776 5.114641 1.073564 1.820597 12 C 2.828556 2.785024 3.514280 1.390963 2.161116 13 H 3.229631 2.817546 3.917764 2.119016 3.080286 14 C 2.326634 2.655487 2.630355 2.420262 2.747031 15 H 2.705986 3.348071 2.877129 2.649412 2.534244 16 H 2.570086 2.790880 2.513936 3.426214 3.814487 11 12 13 14 15 11 H 0.000000 12 C 2.111263 0.000000 13 H 2.394275 1.076379 0.000000 14 C 3.362899 1.370049 2.105448 0.000000 15 H 3.703207 2.092787 3.038087 1.074348 0.000000 16 H 4.289414 2.188539 2.530933 1.071679 1.794173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773158 1.431544 0.106205 2 1 0 -0.574673 1.633093 1.139248 3 1 0 -0.924571 2.291926 -0.518581 4 6 0 -1.366947 0.254782 -0.315480 5 1 0 -1.683977 0.202579 -1.343282 6 6 0 -1.393348 -0.904206 0.407490 7 1 0 -1.110540 -0.882526 1.441681 8 1 0 -1.810476 -1.823328 0.048347 9 6 0 1.409418 0.944232 -0.095230 10 1 0 1.297671 1.231004 -1.120332 11 1 0 1.916615 1.644449 0.541157 12 6 0 1.385640 -0.385931 0.310823 13 1 0 1.690979 -0.608808 1.318636 14 6 0 0.739434 -1.361090 -0.402278 15 1 0 0.561116 -1.172047 -1.444722 16 1 0 0.631618 -2.392333 -0.131335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493743 3.5694813 2.3205584 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 227.0197552434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 0.001360 -0.004939 -0.042026 Ang= 4.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724389. 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) = -231.599082877 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0021 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 -0.012318690 -0.004872643 -0.013516859 2 1 0.006037100 -0.001447898 0.007078693 3 1 -0.002787002 -0.001821825 -0.007245640 4 6 0.010820273 0.000836151 0.015127426 5 1 0.002441446 -0.000576381 0.000608347 6 6 -0.015186313 0.007070004 -0.020953563 7 1 0.000212528 -0.000923101 0.002939404 8 1 0.005636157 0.002347116 0.001880817 9 6 0.014992297 0.002624678 0.016444915 10 1 -0.008742986 0.001709253 -0.003341449 11 1 0.005361192 0.002226147 -0.000755920 12 6 -0.009603168 -0.001296928 0.004891462 13 1 0.000350818 0.000162029 -0.000800871 14 6 0.004964929 0.001425547 0.000335052 15 1 0.003327533 -0.000063719 0.004619979 16 1 -0.005506114 -0.007398430 -0.007311795 ------------------------------------------------------------------- Cartesian Forces: Max 0.020953563 RMS 0.007327128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012826610 RMS 0.003559612 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08990 0.00852 0.00935 0.01983 0.02201 Eigenvalues --- 0.02320 0.02511 0.02729 0.02959 0.03202 Eigenvalues --- 0.03388 0.03592 0.04255 0.04878 0.05992 Eigenvalues --- 0.07033 0.07720 0.09344 0.10161 0.10919 Eigenvalues --- 0.12051 0.12194 0.13158 0.14014 0.15524 Eigenvalues --- 0.15754 0.16456 0.21663 0.35981 0.36030 Eigenvalues --- 0.36032 0.36040 0.36053 0.36059 0.36064 Eigenvalues --- 0.36104 0.36369 0.36370 0.40907 0.43504 Eigenvalues --- 0.45488 0.473931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D31 D6 A12 R9 D5 1 0.24181 0.24064 -0.23966 -0.23911 0.23473 A25 D32 A18 D13 D24 1 -0.22595 0.20296 0.18241 0.18080 0.17883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00098 0.00153 0.01434 -0.08990 2 R2 0.00137 0.00182 -0.01752 0.00852 3 R3 0.01844 0.13159 -0.01411 0.00935 4 R4 -0.62758 -0.14301 0.00226 0.01983 5 R5 0.00000 -0.00383 -0.00094 0.02201 6 R6 -0.03358 -0.08373 -0.00013 0.02320 7 R7 -0.00160 0.00202 0.00159 0.02511 8 R8 -0.00189 -0.00071 0.00213 0.02729 9 R9 0.59777 -0.23911 -0.00001 0.02959 10 R10 -0.00168 0.00049 0.00110 0.03202 11 R11 -0.00181 0.00188 -0.00169 0.03388 12 R12 -0.02492 0.10656 -0.00487 0.03592 13 R13 -0.00002 -0.00410 -0.00469 0.04255 14 R14 0.02015 -0.10636 -0.00492 0.04878 15 R15 0.00120 0.00573 -0.00004 0.05992 16 R16 0.00120 -0.00102 -0.00308 0.07033 17 A1 -0.01256 -0.01338 -0.00238 0.07720 18 A2 -0.02192 -0.02616 -0.00072 0.09344 19 A3 0.00673 0.13082 0.00077 0.10161 20 A4 0.01020 -0.06337 -0.00279 0.10919 21 A5 -0.01620 -0.09260 0.00119 0.12051 22 A6 0.06889 0.13778 0.00167 0.12194 23 A7 -0.00099 0.01714 0.00204 0.13158 24 A8 0.00631 -0.05159 0.00059 0.14014 25 A9 -0.00539 0.03472 -0.00077 0.15524 26 A10 0.00374 -0.05244 -0.00135 0.15754 27 A11 -0.01323 0.08394 0.01079 0.16456 28 A12 -0.05704 -0.23966 -0.00162 0.21663 29 A13 0.01763 -0.01488 0.00041 0.35981 30 A14 -0.00318 0.04412 0.00007 0.36030 31 A15 0.01269 0.07545 0.00022 0.36032 32 A16 -0.02725 0.11291 0.00052 0.36040 33 A17 0.03262 -0.12319 0.00055 0.36053 34 A18 -0.05812 0.18241 -0.00009 0.36059 35 A19 0.01686 -0.00467 0.00018 0.36064 36 A20 0.00167 -0.01292 0.00002 0.36104 37 A21 -0.00059 -0.06186 -0.00010 0.36369 38 A22 0.01245 0.02035 -0.00022 0.36370 39 A23 -0.02337 -0.09789 0.00688 0.40907 40 A24 0.00840 0.06720 -0.00652 0.43504 41 A25 0.11082 -0.22595 -0.00256 0.45488 42 A26 0.02505 -0.03275 -0.00805 0.47393 43 A27 0.03103 0.05628 0.000001000.00000 44 A28 0.03963 -0.05514 0.000001000.00000 45 A29 0.05917 0.12035 0.000001000.00000 46 A30 -0.13949 -0.00356 0.000001000.00000 47 D1 -0.01726 -0.07290 0.000001000.00000 48 D2 -0.01834 -0.06698 0.000001000.00000 49 D3 0.04161 0.16870 0.000001000.00000 50 D4 0.04053 0.17462 0.000001000.00000 51 D5 0.05979 0.23473 0.000001000.00000 52 D6 0.05871 0.24064 0.000001000.00000 53 D7 -0.06047 0.03629 0.000001000.00000 54 D8 -0.03954 -0.02491 0.000001000.00000 55 D9 0.13608 -0.01055 0.000001000.00000 56 D10 -0.10198 0.09946 0.000001000.00000 57 D11 -0.08105 0.03826 0.000001000.00000 58 D12 0.09457 0.05262 0.000001000.00000 59 D13 -0.01819 0.18080 0.000001000.00000 60 D14 0.00275 0.11960 0.000001000.00000 61 D15 0.17837 0.13396 0.000001000.00000 62 D16 -0.00966 -0.03131 0.000001000.00000 63 D17 0.05627 0.09822 0.000001000.00000 64 D18 0.05768 0.08694 0.000001000.00000 65 D19 -0.01032 -0.02709 0.000001000.00000 66 D20 0.05562 0.10244 0.000001000.00000 67 D21 0.05702 0.09116 0.000001000.00000 68 D22 0.05338 0.04809 0.000001000.00000 69 D23 0.08719 0.05109 0.000001000.00000 70 D24 0.02091 0.17883 0.000001000.00000 71 D25 0.00633 -0.00073 0.000001000.00000 72 D26 0.04014 0.00228 0.000001000.00000 73 D27 -0.02614 0.13001 0.000001000.00000 74 D28 -0.02640 -0.08158 0.000001000.00000 75 D29 0.00741 -0.07858 0.000001000.00000 76 D30 -0.05887 0.04916 0.000001000.00000 77 D31 -0.08910 0.24181 0.000001000.00000 78 D32 -0.09961 0.20296 0.000001000.00000 79 D33 -0.00494 -0.06795 0.000001000.00000 80 D34 -0.01545 -0.10680 0.000001000.00000 81 D35 -0.05770 0.15003 0.000001000.00000 82 D36 -0.06821 0.11118 0.000001000.00000 83 D37 -0.03290 0.10673 0.000001000.00000 84 D38 0.05651 -0.07079 0.000001000.00000 85 D39 -0.12557 0.16241 0.000001000.00000 86 D40 -0.04294 0.06134 0.000001000.00000 87 D41 0.04646 -0.11619 0.000001000.00000 88 D42 -0.13562 0.11702 0.000001000.00000 RFO step: Lambda0=2.231765265D-03 Lambda=-2.02158390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.05701408 RMS(Int)= 0.00695998 Iteration 2 RMS(Cart)= 0.01005553 RMS(Int)= 0.00092598 Iteration 3 RMS(Cart)= 0.00001852 RMS(Int)= 0.00092586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02403 0.00035 0.00000 0.00161 0.00161 2.02565 R2 2.02962 0.00045 0.00000 0.00179 0.00179 2.03141 R3 2.61519 0.01078 0.00000 0.00179 0.00174 2.61692 R4 6.07813 -0.00179 0.00000 -0.04546 -0.04534 6.03279 R5 2.03496 -0.00023 0.00000 -0.00100 -0.00100 2.03395 R6 2.58184 -0.00311 0.00000 0.01048 0.01118 2.59301 R7 2.02651 0.00038 0.00000 0.00055 0.00055 2.02705 R8 2.02454 0.00017 0.00000 0.00118 0.00118 2.02571 R9 6.41532 -0.01283 0.00000 -0.26069 -0.26119 6.15414 R10 2.02259 0.00053 0.00000 0.00281 0.00281 2.02540 R11 2.02874 0.00036 0.00000 0.00181 0.00181 2.03055 R12 2.62854 0.00819 0.00000 0.00185 0.00238 2.63092 R13 2.03406 -0.00022 0.00000 -0.00080 -0.00080 2.03326 R14 2.58902 -0.00643 0.00000 0.01077 0.01051 2.59952 R15 2.03022 0.00031 0.00000 -0.00011 -0.00011 2.03012 R16 2.02518 0.00008 0.00000 0.00167 0.00167 2.02685 A1 2.02244 0.00031 0.00000 -0.00690 -0.00653 2.01592 A2 2.13343 0.00024 0.00000 -0.00980 -0.01022 2.12320 A3 1.80155 0.00009 0.00000 -0.02799 -0.02800 1.77355 A4 2.03022 -0.00232 0.00000 0.00482 0.00403 2.03425 A5 2.30482 -0.00097 0.00000 0.03759 0.03704 2.34187 A6 0.94631 0.00491 0.00000 0.02077 0.02192 0.96823 A7 2.04696 0.00102 0.00000 0.00528 0.00468 2.05164 A8 2.17533 -0.00389 0.00000 -0.03157 -0.03363 2.14170 A9 2.04682 0.00243 0.00000 0.01287 0.01224 2.05906 A10 2.08068 -0.00279 0.00000 -0.00297 -0.00469 2.07598 A11 2.16266 0.00435 0.00000 0.00245 -0.00111 2.16155 A12 0.98099 -0.00472 0.00000 0.04633 0.04603 1.02702 A13 2.03009 -0.00197 0.00000 -0.01555 -0.01687 2.01322 A14 1.48477 0.00110 0.00000 -0.00281 -0.00223 1.48253 A15 2.40228 0.00515 0.00000 0.05451 0.05387 2.45615 A16 1.77370 0.00149 0.00000 0.00473 0.00347 1.77717 A17 2.28816 -0.00187 0.00000 0.03488 0.03607 2.32423 A18 0.95449 0.00518 0.00000 0.01186 0.01192 0.96641 A19 2.02897 0.00000 0.00000 -0.01353 -0.01444 2.01453 A20 2.13416 0.00055 0.00000 -0.00652 -0.00695 2.12721 A21 2.04739 -0.00252 0.00000 -0.00374 -0.00418 2.04321 A22 2.05611 0.00100 0.00000 0.00028 -0.00034 2.05578 A23 2.13741 -0.00366 0.00000 -0.00679 -0.00550 2.13191 A24 2.06435 0.00247 0.00000 -0.00055 -0.00185 2.06250 A25 1.07189 -0.00708 0.00000 -0.01627 -0.01671 1.05518 A26 1.49328 -0.00036 0.00000 -0.00003 0.00005 1.49333 A27 2.41615 0.00605 0.00000 0.07450 0.07415 2.49030 A28 2.04663 -0.00204 0.00000 0.00610 0.00593 2.05256 A29 2.21526 0.00276 0.00000 -0.01821 -0.01718 2.19809 A30 1.98006 -0.00049 0.00000 -0.00554 -0.00786 1.97221 D1 2.96251 -0.00314 0.00000 -0.05881 -0.05957 2.90294 D2 -0.36398 -0.00575 0.00000 -0.14452 -0.14434 -0.50833 D3 0.29946 0.00091 0.00000 -0.02977 -0.02968 0.26978 D4 -3.02703 -0.00169 0.00000 -0.11548 -0.11445 -3.14148 D5 -1.87137 0.00035 0.00000 -0.07591 -0.07544 -1.94681 D6 1.08532 -0.00226 0.00000 -0.16162 -0.16021 0.92511 D7 -0.76961 -0.00214 0.00000 -0.05918 -0.05822 -0.82783 D8 -2.94151 -0.00320 0.00000 -0.07432 -0.07361 -3.01512 D9 1.23103 -0.00548 0.00000 -0.10893 -0.10972 1.12131 D10 1.75528 -0.00294 0.00000 -0.06386 -0.06355 1.69174 D11 -0.41662 -0.00399 0.00000 -0.07900 -0.07894 -0.49556 D12 -2.52726 -0.00628 0.00000 -0.11361 -0.11504 -2.64231 D13 -2.87105 -0.00163 0.00000 -0.06341 -0.06138 -2.93242 D14 1.24023 -0.00269 0.00000 -0.07855 -0.07676 1.16347 D15 -0.87041 -0.00498 0.00000 -0.11316 -0.11287 -0.98328 D16 0.21477 0.00465 0.00000 0.12883 0.12823 0.34301 D17 -3.08222 0.00123 0.00000 0.00038 -0.00018 -3.08240 D18 -0.84081 0.00471 0.00000 0.08273 0.08211 -0.75870 D19 -3.11171 0.00191 0.00000 0.04240 0.04237 -3.06934 D20 -0.12552 -0.00151 0.00000 -0.08605 -0.08604 -0.21157 D21 2.11589 0.00196 0.00000 -0.00371 -0.00376 2.11214 D22 -0.70491 -0.00425 0.00000 -0.10358 -0.10402 -0.80893 D23 1.75857 -0.00443 0.00000 -0.07278 -0.07312 1.68546 D24 -2.82537 -0.00288 0.00000 -0.08987 -0.09091 -2.91628 D25 -2.97961 -0.00256 0.00000 -0.07059 -0.07046 -3.05007 D26 -0.51613 -0.00274 0.00000 -0.03979 -0.03955 -0.55568 D27 1.18311 -0.00120 0.00000 -0.05688 -0.05734 1.12577 D28 1.13137 -0.00411 0.00000 -0.07715 -0.07648 1.05489 D29 -2.68834 -0.00429 0.00000 -0.04635 -0.04557 -2.73391 D30 -0.98910 -0.00274 0.00000 -0.06344 -0.06336 -1.05246 D31 -1.92810 0.00161 0.00000 -0.04065 -0.04244 -1.97055 D32 0.96929 0.00110 0.00000 -0.07415 -0.07657 0.89272 D33 2.94025 -0.00398 0.00000 -0.06168 -0.06172 2.87853 D34 -0.44554 -0.00448 0.00000 -0.09518 -0.09585 -0.54139 D35 0.21424 0.00140 0.00000 0.00623 0.00572 0.21996 D36 3.11164 0.00089 0.00000 -0.02727 -0.02842 3.08323 D37 -0.79415 0.00307 0.00000 0.04570 0.04540 -0.74875 D38 0.38685 -0.00132 0.00000 0.02807 0.02727 0.41412 D39 -3.08095 -0.00062 0.00000 -0.04038 -0.03985 -3.12080 D40 2.10215 0.00236 0.00000 0.01216 0.01135 2.11350 D41 -3.00003 -0.00203 0.00000 -0.00547 -0.00679 -3.00682 D42 -0.18464 -0.00133 0.00000 -0.07393 -0.07391 -0.25855 Item Value Threshold Converged? Maximum Force 0.012827 0.000450 NO RMS Force 0.003560 0.000300 NO Maximum Displacement 0.177201 0.001800 NO RMS Displacement 0.062004 0.001200 NO Predicted change in Energy=-1.148440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551683 0.004978 -0.429514 2 1 0 1.640773 -1.040384 -0.649307 3 1 0 2.228866 0.649000 -0.960771 4 6 0 1.110786 0.453100 0.804386 5 1 0 1.256420 1.493805 1.037185 6 6 0 0.245426 -0.266993 1.588893 7 1 0 0.139329 -1.319886 1.413439 8 1 0 -0.148283 0.084782 2.521818 9 6 0 -0.232984 0.023369 -1.619290 10 1 0 -0.080618 1.073532 -1.769903 11 1 0 0.008943 -0.602869 -2.458275 12 6 0 -1.178212 -0.460817 -0.719073 13 1 0 -1.454953 -1.498027 -0.791774 14 6 0 -1.516315 0.222874 0.425721 15 1 0 -1.350762 1.284250 0.438873 16 1 0 -2.220098 -0.100712 1.167593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071927 0.000000 3 H 1.074976 1.815732 0.000000 4 C 1.384816 2.150490 2.098632 0.000000 5 H 2.110686 3.068240 2.377220 1.076322 0.000000 6 C 2.419555 2.748575 3.357657 1.372164 2.104020 7 H 2.673291 2.566588 3.725526 2.111434 3.050625 8 H 3.406848 3.810873 4.254128 2.161131 2.482473 9 C 2.144981 2.362923 2.624075 2.804389 3.381918 10 H 2.367035 2.947467 2.483674 2.903678 3.137522 11 H 2.620191 2.475209 2.955970 3.601957 4.262685 12 C 2.784445 2.878792 3.591419 2.897531 3.582237 13 H 3.380846 3.132612 4.267178 3.596894 4.432572 14 C 3.192416 3.566330 4.016258 2.664217 3.110822 15 H 3.288590 3.941744 3.895675 2.623667 2.683149 16 H 4.097347 4.369260 4.988515 3.396088 3.826966 6 7 8 9 10 6 C 0.000000 7 H 1.072671 0.000000 8 H 1.071961 1.812268 0.000000 9 C 3.256628 3.337723 4.142429 0.000000 10 H 3.631091 3.988795 4.404665 1.071794 0.000000 11 H 4.067961 3.939706 5.029802 1.074523 1.814441 12 C 2.718643 2.649815 3.444097 1.392222 2.159440 13 H 3.174005 2.726983 3.897763 2.119584 3.075460 14 C 2.167180 2.469180 2.506831 2.422563 2.757827 15 H 2.505338 3.154628 2.687627 2.659941 2.556631 16 H 2.506781 2.667156 2.482085 3.425016 3.819045 11 12 13 14 15 11 H 0.000000 12 C 2.110531 0.000000 13 H 2.391971 1.075954 0.000000 14 C 3.365367 1.375609 2.108924 0.000000 15 H 3.715304 2.101397 3.044079 1.074291 0.000000 16 H 4.285756 2.185111 2.525283 1.072563 1.790223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890812 1.337561 0.145160 2 1 0 -0.687485 1.529777 1.179925 3 1 0 -1.137181 2.200760 -0.446247 4 6 0 -1.410533 0.126616 -0.280535 5 1 0 -1.798561 0.076324 -1.283219 6 6 0 -1.176564 -1.053648 0.379064 7 1 0 -0.853865 -1.021805 1.401548 8 1 0 -1.525626 -2.007889 0.037476 9 6 0 1.220107 1.088583 -0.142893 10 1 0 1.073453 1.334896 -1.175639 11 1 0 1.656618 1.864401 0.458907 12 6 0 1.410530 -0.224092 0.280081 13 1 0 1.793530 -0.380484 1.273322 14 6 0 0.841935 -1.293234 -0.372555 15 1 0 0.578206 -1.162730 -1.405762 16 1 0 0.932936 -2.323967 -0.090242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673835 3.7974640 2.3920815 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 229.4464294803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998255 -0.000281 -0.013948 -0.057380 Ang= -6.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724495. 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) = -231.609247738 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 -0.006975786 -0.004977970 -0.007166747 2 1 0.006050968 -0.000698294 0.006186133 3 1 -0.001879488 -0.002470740 -0.005615581 4 6 0.005987859 0.001246354 0.006872658 5 1 0.001330651 -0.000487118 0.000907910 6 6 -0.014595435 0.000234891 -0.012873941 7 1 0.002803544 -0.000919781 0.004527515 8 1 0.006139057 0.002432582 0.002248433 9 6 0.006387108 0.003076918 0.011591247 10 1 -0.007880974 0.000757453 -0.002367433 11 1 0.004197179 0.002195876 -0.000735484 12 6 -0.005689551 -0.000651679 -0.001129703 13 1 0.000054862 -0.000154511 -0.000600013 14 6 0.008909652 0.007387970 0.003360385 15 1 -0.001036963 0.000147909 0.001130446 16 1 -0.003802683 -0.007119859 -0.006335825 ------------------------------------------------------------------- Cartesian Forces: Max 0.014595435 RMS 0.005300899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007253371 RMS 0.002379651 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08744 0.00823 0.00914 0.01979 0.02209 Eigenvalues --- 0.02286 0.02509 0.02759 0.02854 0.03134 Eigenvalues --- 0.03470 0.03769 0.04349 0.05400 0.05746 Eigenvalues --- 0.07021 0.07516 0.09254 0.09895 0.10900 Eigenvalues --- 0.11986 0.12313 0.13073 0.14817 0.15383 Eigenvalues --- 0.15464 0.16615 0.21693 0.35981 0.36030 Eigenvalues --- 0.36033 0.36041 0.36053 0.36059 0.36064 Eigenvalues --- 0.36105 0.36369 0.36370 0.40993 0.43639 Eigenvalues --- 0.45479 0.474571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 D31 A12 A25 D5 1 0.26443 -0.24116 0.23647 0.22479 -0.22361 D6 D32 D13 A18 D24 1 -0.22003 -0.19735 -0.18829 -0.18244 -0.17751 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00095 -0.00178 -0.00763 -0.08744 2 R2 0.00138 -0.00195 -0.01111 0.00823 3 R3 0.01713 -0.13063 -0.01102 0.00914 4 R4 -0.63718 0.15315 0.00131 0.01979 5 R5 -0.00003 0.00389 -0.00101 0.02209 6 R6 -0.03106 0.08472 -0.00027 0.02286 7 R7 -0.00166 -0.00220 0.00172 0.02509 8 R8 -0.00195 0.00095 -0.00051 0.02759 9 R9 0.59240 0.26443 0.00000 0.02854 10 R10 -0.00170 -0.00082 -0.00050 0.03134 11 R11 -0.00183 -0.00190 0.00024 0.03470 12 R12 -0.02558 -0.10789 -0.00313 0.03769 13 R13 -0.00005 0.00433 0.00323 0.04349 14 R14 0.01997 0.10496 0.00014 0.05400 15 R15 0.00115 -0.00578 -0.00110 0.05746 16 R16 0.00118 0.00111 -0.00248 0.07021 17 A1 -0.01375 0.01612 -0.00470 0.07516 18 A2 -0.02380 0.02809 -0.00102 0.09254 19 A3 0.00589 -0.12465 -0.00006 0.09895 20 A4 0.01165 0.06609 -0.00151 0.10900 21 A5 -0.01340 0.08663 0.00110 0.11986 22 A6 0.06568 -0.14305 0.00382 0.12313 23 A7 0.00428 -0.01693 0.00269 0.13073 24 A8 0.00303 0.04979 0.00281 0.14817 25 A9 -0.00821 -0.03079 -0.00050 0.15383 26 A10 0.00600 0.04481 -0.00101 0.15464 27 A11 -0.00939 -0.08940 0.00420 0.16615 28 A12 -0.05556 0.23647 -0.00564 0.21693 29 A13 0.01816 0.01366 0.00002 0.35981 30 A14 -0.00487 -0.03811 -0.00002 0.36030 31 A15 0.01309 -0.07488 0.00000 0.36033 32 A16 -0.02518 -0.11551 -0.00018 0.36041 33 A17 0.03022 0.12046 0.00041 0.36053 34 A18 -0.05913 -0.18244 -0.00015 0.36059 35 A19 0.01665 0.00888 -0.00029 0.36064 36 A20 0.00320 0.01693 0.00017 0.36105 37 A21 0.00095 0.06791 0.00020 0.36369 38 A22 0.00859 -0.01659 0.00007 0.36370 39 A23 -0.01959 0.09352 0.00353 0.40993 40 A24 0.00764 -0.06367 -0.00117 0.43639 41 A25 0.10786 0.22479 0.00181 0.45479 42 A26 0.01909 0.03773 -0.00607 0.47457 43 A27 0.03562 -0.06046 0.000001000.00000 44 A28 0.03628 0.05130 0.000001000.00000 45 A29 0.04806 -0.12769 0.000001000.00000 46 A30 -0.13089 0.00186 0.000001000.00000 47 D1 -0.01902 0.07665 0.000001000.00000 48 D2 -0.02411 0.08023 0.000001000.00000 49 D3 0.04002 -0.16544 0.000001000.00000 50 D4 0.03493 -0.16186 0.000001000.00000 51 D5 0.05495 -0.22361 0.000001000.00000 52 D6 0.04986 -0.22003 0.000001000.00000 53 D7 -0.06408 -0.04541 0.000001000.00000 54 D8 -0.04161 0.03030 0.000001000.00000 55 D9 0.14013 0.01572 0.000001000.00000 56 D10 -0.10579 -0.10551 0.000001000.00000 57 D11 -0.08332 -0.02980 0.000001000.00000 58 D12 0.09842 -0.04438 0.000001000.00000 59 D13 -0.01990 -0.18829 0.000001000.00000 60 D14 0.00256 -0.11257 0.000001000.00000 61 D15 0.18430 -0.12716 0.000001000.00000 62 D16 -0.00636 0.02566 0.000001000.00000 63 D17 0.05985 -0.10352 0.000001000.00000 64 D18 0.05812 -0.09365 0.000001000.00000 65 D19 -0.00964 0.03134 0.000001000.00000 66 D20 0.05657 -0.09783 0.000001000.00000 67 D21 0.05484 -0.08797 0.000001000.00000 68 D22 0.05010 -0.04782 0.000001000.00000 69 D23 0.08688 -0.04955 0.000001000.00000 70 D24 0.01919 -0.17751 0.000001000.00000 71 D25 0.00524 0.00145 0.000001000.00000 72 D26 0.04203 -0.00029 0.000001000.00000 73 D27 -0.02567 -0.12824 0.000001000.00000 74 D28 -0.02922 0.08760 0.000001000.00000 75 D29 0.00756 0.08586 0.000001000.00000 76 D30 -0.06013 -0.04209 0.000001000.00000 77 D31 -0.08646 -0.24116 0.000001000.00000 78 D32 -0.09888 -0.19735 0.000001000.00000 79 D33 -0.00561 0.06729 0.000001000.00000 80 D34 -0.01803 0.11109 0.000001000.00000 81 D35 -0.05795 -0.15135 0.000001000.00000 82 D36 -0.07038 -0.10755 0.000001000.00000 83 D37 -0.02700 -0.12467 0.000001000.00000 84 D38 0.05716 0.06832 0.000001000.00000 85 D39 -0.11715 -0.16104 0.000001000.00000 86 D40 -0.03935 -0.07342 0.000001000.00000 87 D41 0.04481 0.11957 0.000001000.00000 88 D42 -0.12950 -0.10979 0.000001000.00000 RFO step: Lambda0=6.600981152D-04 Lambda=-1.28674358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.06840843 RMS(Int)= 0.00486303 Iteration 2 RMS(Cart)= 0.00428651 RMS(Int)= 0.00232508 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00232505 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00232505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02565 -0.00008 0.00000 0.00012 0.00012 2.02577 R2 2.03141 0.00011 0.00000 0.00140 0.00140 2.03281 R3 2.61692 0.00725 0.00000 0.00058 0.00124 2.61816 R4 6.03279 -0.00092 0.00000 -0.03670 -0.03719 5.99561 R5 2.03395 -0.00009 0.00000 -0.00121 -0.00121 2.03274 R6 2.59301 0.00080 0.00000 0.02062 0.02122 2.61423 R7 2.02705 -0.00012 0.00000 -0.00133 -0.00133 2.02572 R8 2.02571 0.00050 0.00000 0.00350 0.00350 2.02921 R9 6.15414 -0.00495 0.00000 -0.20663 -0.20725 5.94689 R10 2.02540 -0.00005 0.00000 0.00098 0.00098 2.02637 R11 2.03055 0.00024 0.00000 0.00245 0.00245 2.03300 R12 2.63092 0.00092 0.00000 -0.02078 -0.02013 2.61078 R13 2.03326 0.00018 0.00000 0.00038 0.00038 2.03364 R14 2.59952 -0.00333 0.00000 0.01421 0.01483 2.61435 R15 2.03012 0.00000 0.00000 -0.00056 -0.00056 2.02956 R16 2.02685 0.00026 0.00000 0.00350 0.00350 2.03035 A1 2.01592 -0.00046 0.00000 -0.01431 -0.01596 1.99996 A2 2.12320 -0.00065 0.00000 -0.05737 -0.05896 2.06425 A3 1.77355 0.00179 0.00000 0.01840 0.01828 1.79182 A4 2.03425 -0.00061 0.00000 0.02559 0.02368 2.05793 A5 2.34187 -0.00138 0.00000 0.03022 0.02927 2.37113 A6 0.96823 0.00265 0.00000 0.00820 0.01072 0.97895 A7 2.05164 0.00242 0.00000 0.02885 0.02809 2.07974 A8 2.14170 -0.00454 0.00000 -0.06839 -0.06816 2.07354 A9 2.05906 0.00205 0.00000 0.02569 0.02460 2.08366 A10 2.07598 -0.00131 0.00000 -0.03230 -0.04254 2.03344 A11 2.16155 0.00191 0.00000 -0.01085 -0.01854 2.14301 A12 1.02702 -0.00177 0.00000 0.04358 0.04655 1.07357 A13 2.01322 -0.00184 0.00000 -0.01977 -0.03189 1.98134 A14 1.48253 0.00322 0.00000 0.06870 0.06992 1.55245 A15 2.45615 0.00184 0.00000 0.06676 0.06455 2.52070 A16 1.77717 0.00134 0.00000 0.03339 0.03284 1.81001 A17 2.32423 -0.00135 0.00000 0.03641 0.03582 2.36005 A18 0.96641 0.00349 0.00000 0.00659 0.00806 0.97447 A19 2.01453 0.00005 0.00000 -0.01738 -0.02113 1.99340 A20 2.12721 -0.00079 0.00000 -0.05318 -0.05518 2.07202 A21 2.04321 -0.00118 0.00000 0.01489 0.01317 2.05638 A22 2.05578 0.00242 0.00000 0.02005 0.01935 2.07513 A23 2.13191 -0.00577 0.00000 -0.04950 -0.04846 2.08346 A24 2.06250 0.00325 0.00000 0.02041 0.01935 2.08185 A25 1.05518 -0.00197 0.00000 -0.00057 0.00102 1.05619 A26 1.49333 0.00169 0.00000 0.05920 0.05761 1.55095 A27 2.49030 0.00115 0.00000 0.04493 0.04366 2.53396 A28 2.05256 -0.00078 0.00000 -0.00842 -0.01072 2.04185 A29 2.19809 0.00035 0.00000 -0.03491 -0.03559 2.16250 A30 1.97221 -0.00016 0.00000 -0.00373 -0.00979 1.96241 D1 2.90294 -0.00356 0.00000 -0.11876 -0.11876 2.78417 D2 -0.50833 -0.00348 0.00000 -0.17344 -0.17287 -0.68120 D3 0.26978 0.00029 0.00000 -0.01690 -0.01705 0.25273 D4 -3.14148 0.00036 0.00000 -0.07159 -0.07116 3.07055 D5 -1.94681 0.00139 0.00000 -0.04220 -0.04304 -1.98985 D6 0.92511 0.00146 0.00000 -0.09688 -0.09715 0.82796 D7 -0.82783 -0.00318 0.00000 -0.16056 -0.15995 -0.98777 D8 -3.01512 -0.00192 0.00000 -0.10592 -0.10520 -3.12032 D9 1.12131 -0.00505 0.00000 -0.22288 -0.22390 0.89741 D10 1.69174 -0.00305 0.00000 -0.10454 -0.10425 1.58748 D11 -0.49556 -0.00178 0.00000 -0.04990 -0.04951 -0.54507 D12 -2.64231 -0.00491 0.00000 -0.16686 -0.16821 -2.81052 D13 -2.93242 -0.00072 0.00000 -0.07642 -0.07499 -3.00741 D14 1.16347 0.00055 0.00000 -0.02178 -0.02024 1.14322 D15 -0.98328 -0.00258 0.00000 -0.13874 -0.13895 -1.12223 D16 0.34301 0.00346 0.00000 0.17698 0.17324 0.51624 D17 -3.08240 -0.00221 0.00000 -0.09582 -0.09444 3.10634 D18 -0.75870 -0.00097 0.00000 0.00320 0.00255 -0.75615 D19 -3.06934 0.00359 0.00000 0.12246 0.11947 -2.94987 D20 -0.21157 -0.00209 0.00000 -0.15035 -0.14821 -0.35977 D21 2.11214 -0.00085 0.00000 -0.05132 -0.05122 2.06092 D22 -0.80893 -0.00461 0.00000 -0.19001 -0.19005 -0.99898 D23 1.68546 -0.00421 0.00000 -0.10745 -0.10688 1.57858 D24 -2.91628 -0.00214 0.00000 -0.10100 -0.10044 -3.01672 D25 -3.05007 -0.00122 0.00000 -0.06405 -0.06404 -3.11411 D26 -0.55568 -0.00082 0.00000 0.01851 0.01913 -0.53655 D27 1.12577 0.00125 0.00000 0.02496 0.02557 1.15133 D28 1.05489 -0.00397 0.00000 -0.17719 -0.17809 0.87680 D29 -2.73391 -0.00357 0.00000 -0.09463 -0.09492 -2.82883 D30 -1.05246 -0.00150 0.00000 -0.08818 -0.08848 -1.14094 D31 -1.97055 0.00160 0.00000 -0.01013 -0.01141 -1.98195 D32 0.89272 0.00181 0.00000 -0.04368 -0.04508 0.84764 D33 2.87853 -0.00343 0.00000 -0.10372 -0.10272 2.77581 D34 -0.54139 -0.00322 0.00000 -0.13728 -0.13640 -0.67779 D35 0.21996 0.00099 0.00000 0.02808 0.02725 0.24721 D36 3.08323 0.00119 0.00000 -0.00548 -0.00642 3.07680 D37 -0.74875 -0.00074 0.00000 -0.01849 -0.01874 -0.76748 D38 0.41412 0.00069 0.00000 0.07155 0.07027 0.48438 D39 -3.12080 -0.00125 0.00000 -0.07611 -0.07522 3.08717 D40 2.11350 -0.00067 0.00000 -0.05228 -0.05260 2.06090 D41 -3.00682 0.00076 0.00000 0.03776 0.03640 -2.97042 D42 -0.25855 -0.00117 0.00000 -0.10990 -0.10908 -0.36763 Item Value Threshold Converged? Maximum Force 0.007253 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.288902 0.001800 NO RMS Displacement 0.067834 0.001200 NO Predicted change in Energy=-9.545073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550205 -0.048386 -0.424302 2 1 0 1.683975 -1.108762 -0.507180 3 1 0 2.236130 0.536540 -1.011272 4 6 0 1.134438 0.467504 0.792469 5 1 0 1.307922 1.507034 1.007801 6 6 0 0.187828 -0.228243 1.522972 7 1 0 0.177190 -1.293188 1.400948 8 1 0 -0.156387 0.096123 2.487013 9 6 0 -0.235459 0.073518 -1.580754 10 1 0 -0.233498 1.134607 -1.735469 11 1 0 0.040796 -0.499401 -2.448412 12 6 0 -1.169070 -0.470055 -0.719576 13 1 0 -1.411763 -1.514764 -0.807844 14 6 0 -1.490601 0.203214 0.445446 15 1 0 -1.382485 1.271717 0.436584 16 1 0 -2.239220 -0.127459 1.141576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071989 0.000000 3 H 1.075717 1.807209 0.000000 4 C 1.385473 2.115583 2.114704 0.000000 5 H 2.128133 3.046140 2.424889 1.075680 0.000000 6 C 2.383338 2.671196 3.347064 1.383391 2.128661 7 H 2.601200 2.438313 3.661413 2.094422 3.045383 8 H 3.377735 3.715356 4.260999 2.162322 2.514546 9 C 2.130924 2.496913 2.578266 2.768399 3.337306 10 H 2.510025 3.196576 2.642198 2.950720 3.168629 11 H 2.564908 2.615290 2.820999 3.554472 4.192469 12 C 2.767570 2.931369 3.562823 2.910575 3.609459 13 H 3.327254 3.136690 4.190031 3.601878 4.452473 14 C 3.172738 3.564647 4.015179 2.661035 3.138139 15 H 3.329334 3.995065 3.966252 2.666143 2.760427 16 H 4.100971 4.367243 5.010430 3.443461 3.907899 6 7 8 9 10 6 C 0.000000 7 H 1.071965 0.000000 8 H 1.073812 1.794713 0.000000 9 C 3.146959 3.305860 4.068598 0.000000 10 H 3.557010 3.987476 4.348995 1.072310 0.000000 11 H 3.983345 3.932719 4.975134 1.075818 1.803747 12 C 2.632236 2.643215 3.410029 1.381567 2.117138 13 H 3.105886 2.729950 3.876468 2.122197 3.044333 14 C 2.040671 2.435925 2.441227 2.386983 2.684063 15 H 2.428169 3.152986 2.662630 2.611704 2.461053 16 H 2.458898 2.695410 2.489655 3.386226 3.727347 11 12 13 14 15 11 H 0.000000 12 C 2.110334 0.000000 13 H 2.415027 1.076155 0.000000 14 C 3.348621 1.383456 2.128004 0.000000 15 H 3.672300 2.101432 3.051874 1.073995 0.000000 16 H 4.269055 2.174047 2.531707 1.074417 1.785693 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 -1.111016 1.152641 0.183157 2 1 0 -1.058720 1.289563 1.245079 3 1 0 -1.474310 2.006557 -0.360912 4 6 0 -1.425080 -0.106738 -0.301471 5 1 0 -1.804688 -0.203152 -1.303314 6 6 0 -0.897064 -1.216272 0.334064 7 1 0 -0.700807 -1.118372 1.383353 8 1 0 -1.123218 -2.221704 0.032346 9 6 0 0.984816 1.251137 -0.189167 10 1 0 0.935074 1.387834 -1.251565 11 1 0 1.250368 2.138576 0.357933 12 6 0 1.418223 0.035614 0.304179 13 1 0 1.794135 -0.012608 1.311390 14 6 0 1.030663 -1.131247 -0.329999 15 1 0 0.815971 -1.066960 -1.380351 16 1 0 1.362944 -2.110538 -0.038537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6560975 3.8767572 2.4512768 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 230.9719505041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996016 0.002937 0.002269 -0.089102 Ang= 10.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724621. 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) = -231.614612945 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.003747542 0.007528299 0.005065867 2 1 -0.004545114 -0.001534126 -0.004554507 3 1 -0.001121964 -0.001488514 -0.003063407 4 6 0.003507162 0.001951880 -0.006269967 5 1 -0.001208521 -0.000119271 -0.000480366 6 6 -0.012217122 -0.001170122 0.002598541 7 1 -0.002485616 -0.002415513 0.001811260 8 1 0.003829476 0.003584951 0.001076942 9 6 -0.002901417 -0.006309039 -0.004522154 10 1 0.005938626 0.001604439 0.003438558 11 1 0.002763445 0.001288057 -0.000208263 12 6 -0.001085955 -0.002586119 -0.005544658 13 1 0.000617606 0.000403919 0.001231075 14 6 0.006831715 0.004272592 0.012346733 15 1 -0.000523709 0.001115292 0.000900885 16 1 -0.001146153 -0.006126724 -0.003826539 ------------------------------------------------------------------- Cartesian Forces: Max 0.012346733 RMS 0.004215579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009065159 RMS 0.003022580 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08785 0.00423 0.00861 0.01992 0.02166 Eigenvalues --- 0.02279 0.02508 0.02683 0.02945 0.03431 Eigenvalues --- 0.03628 0.03889 0.04731 0.05427 0.06107 Eigenvalues --- 0.07271 0.07945 0.09306 0.09609 0.10745 Eigenvalues --- 0.11781 0.12310 0.12646 0.15095 0.15194 Eigenvalues --- 0.15390 0.16595 0.22306 0.35982 0.36030 Eigenvalues --- 0.36035 0.36050 0.36055 0.36061 0.36064 Eigenvalues --- 0.36105 0.36369 0.36371 0.41184 0.43733 Eigenvalues --- 0.45369 0.475351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D31 A12 D6 R9 D5 1 0.24016 -0.23702 0.22666 -0.22584 0.22234 A25 D32 D13 D24 A18 1 -0.21954 0.20557 0.19314 0.18004 0.17740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00090 0.00117 -0.00757 -0.08785 2 R2 0.00139 0.00171 -0.00942 0.00423 3 R3 0.01627 0.12866 0.00000 0.00861 4 R4 -0.64450 -0.13390 0.00024 0.01992 5 R5 -0.00007 -0.00353 -0.00062 0.02166 6 R6 -0.02628 -0.09126 0.00006 0.02279 7 R7 -0.00176 0.00147 0.00130 0.02508 8 R8 -0.00191 -0.00165 0.00074 0.02683 9 R9 0.58560 -0.22584 0.00119 0.02945 10 R10 -0.00174 0.00022 0.00295 0.03431 11 R11 -0.00180 0.00154 0.00189 0.03628 12 R12 -0.02736 0.10553 -0.00175 0.03889 13 R13 -0.00004 -0.00402 -0.00408 0.04731 14 R14 0.01719 -0.10965 -0.00093 0.05427 15 R15 0.00109 0.00528 0.00692 0.06107 16 R16 0.00123 -0.00162 0.00289 0.07271 17 A1 -0.01559 -0.02098 0.00933 0.07945 18 A2 -0.03027 -0.03212 0.00321 0.09306 19 A3 0.01271 0.12972 0.00058 0.09609 20 A4 0.01301 -0.07108 0.00198 0.10745 21 A5 -0.01491 -0.09169 0.00187 0.11781 22 A6 0.06421 0.14077 -0.00491 0.12310 23 A7 0.00898 0.01981 -0.00247 0.12646 24 A8 -0.00277 -0.05059 -0.00008 0.15095 25 A9 -0.00811 0.03039 0.00010 0.15194 26 A10 0.01142 -0.02355 -0.00313 0.15390 27 A11 -0.00469 0.10743 -0.00040 0.16595 28 A12 -0.05275 -0.23702 0.01666 0.22306 29 A13 0.01888 -0.00758 0.00096 0.35982 30 A14 -0.01083 0.01527 0.00025 0.36030 31 A15 0.01645 0.05982 0.00075 0.36035 32 A16 -0.02809 0.12497 0.00180 0.36050 33 A17 0.03179 -0.12783 0.00165 0.36055 34 A18 -0.06109 0.17740 0.00167 0.36061 35 A19 0.01627 -0.01193 -0.00013 0.36064 36 A20 0.00623 -0.02289 0.00019 0.36105 37 A21 0.00286 -0.07411 0.00015 0.36369 38 A22 0.00511 0.01630 -0.00089 0.36371 39 A23 -0.01576 -0.09461 0.00840 0.41184 40 A24 0.00594 0.06520 0.00447 0.43733 41 A25 0.10752 -0.21954 0.00479 0.45369 42 A26 0.02432 -0.05475 0.00419 0.47535 43 A27 0.03401 0.05335 0.000001000.00000 44 A28 0.03087 -0.03869 0.000001000.00000 45 A29 0.03767 0.14352 0.000001000.00000 46 A30 -0.12794 0.00552 0.000001000.00000 47 D1 -0.02052 -0.05554 0.000001000.00000 48 D2 -0.02850 -0.05122 0.000001000.00000 49 D3 0.04048 0.16222 0.000001000.00000 50 D4 0.03250 0.16653 0.000001000.00000 51 D5 0.05513 0.22234 0.000001000.00000 52 D6 0.04715 0.22666 0.000001000.00000 53 D7 -0.06760 0.06114 0.000001000.00000 54 D8 -0.04761 -0.01260 0.000001000.00000 55 D9 0.13705 0.01481 0.000001000.00000 56 D10 -0.10800 0.11677 0.000001000.00000 57 D11 -0.08802 0.04303 0.000001000.00000 58 D12 0.09665 0.07043 0.000001000.00000 59 D13 -0.01818 0.19314 0.000001000.00000 60 D14 0.00181 0.11940 0.000001000.00000 61 D15 0.18647 0.14680 0.000001000.00000 62 D16 0.00168 -0.03871 0.000001000.00000 63 D17 0.05951 0.11037 0.000001000.00000 64 D18 0.06065 0.08725 0.000001000.00000 65 D19 -0.00310 -0.03642 0.000001000.00000 66 D20 0.05473 0.11265 0.000001000.00000 67 D21 0.05587 0.08953 0.000001000.00000 68 D22 0.04279 0.06316 0.000001000.00000 69 D23 0.08473 0.05521 0.000001000.00000 70 D24 0.01404 0.18004 0.000001000.00000 71 D25 0.00374 0.01810 0.000001000.00000 72 D26 0.04568 0.01015 0.000001000.00000 73 D27 -0.02501 0.13498 0.000001000.00000 74 D28 -0.03572 -0.06627 0.000001000.00000 75 D29 0.00622 -0.07422 0.000001000.00000 76 D30 -0.06447 0.05061 0.000001000.00000 77 D31 -0.08718 0.24016 0.000001000.00000 78 D32 -0.10279 0.20557 0.000001000.00000 79 D33 -0.00976 -0.04621 0.000001000.00000 80 D34 -0.02537 -0.08080 0.000001000.00000 81 D35 -0.05847 0.14316 0.000001000.00000 82 D36 -0.07408 0.10857 0.000001000.00000 83 D37 -0.02902 0.13075 0.000001000.00000 84 D38 0.05816 -0.07277 0.000001000.00000 85 D39 -0.10699 0.16084 0.000001000.00000 86 D40 -0.04486 0.08709 0.000001000.00000 87 D41 0.04232 -0.11643 0.000001000.00000 88 D42 -0.12282 0.11718 0.000001000.00000 RFO step: Lambda0=6.482078990D-04 Lambda=-1.04804415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.07963014 RMS(Int)= 0.00334858 Iteration 2 RMS(Cart)= 0.00295294 RMS(Int)= 0.00139205 Iteration 3 RMS(Cart)= 0.00001550 RMS(Int)= 0.00139199 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00139199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02577 0.00130 0.00000 0.00360 0.00360 2.02936 R2 2.03281 0.00015 0.00000 0.00121 0.00121 2.03402 R3 2.61816 0.00025 0.00000 0.01238 0.01145 2.62962 R4 5.99561 -0.00477 0.00000 -0.18171 -0.18055 5.81506 R5 2.03274 -0.00041 0.00000 -0.00183 -0.00183 2.03091 R6 2.61423 0.00907 0.00000 0.01967 0.01850 2.63273 R7 2.02572 0.00222 0.00000 0.00540 0.00540 2.03112 R8 2.02921 0.00082 0.00000 0.00352 0.00352 2.03273 R9 5.94689 -0.00186 0.00000 -0.19236 -0.19163 5.75526 R10 2.02637 0.00110 0.00000 0.00315 0.00315 2.02952 R11 2.03300 0.00019 0.00000 0.00158 0.00158 2.03458 R12 2.61078 0.00188 0.00000 0.01023 0.00901 2.61980 R13 2.03364 -0.00063 0.00000 -0.00194 -0.00194 2.03170 R14 2.61435 0.00672 0.00000 0.00964 0.00879 2.62314 R15 2.02956 0.00105 0.00000 0.00377 0.00377 2.03333 R16 2.03035 0.00020 0.00000 0.00198 0.00198 2.03233 A1 1.99996 -0.00113 0.00000 -0.01317 -0.01324 1.98671 A2 2.06425 0.00194 0.00000 0.00832 0.00788 2.07213 A3 1.79182 -0.00178 0.00000 -0.01280 -0.01357 1.77826 A4 2.05793 0.00300 0.00000 0.00636 0.00689 2.06482 A5 2.37113 0.00241 0.00000 0.01482 0.01564 2.38678 A6 0.97895 -0.00543 0.00000 0.01351 0.01296 0.99192 A7 2.07974 -0.00368 0.00000 -0.01270 -0.01204 2.06770 A8 2.07354 0.00708 0.00000 0.00854 0.00562 2.07915 A9 2.08366 -0.00390 0.00000 -0.01485 -0.01482 2.06885 A10 2.03344 0.00188 0.00000 0.01200 0.01174 2.04518 A11 2.14301 0.00054 0.00000 -0.04069 -0.03563 2.10739 A12 1.07357 -0.00389 0.00000 -0.04374 -0.04277 1.03080 A13 1.98134 -0.00176 0.00000 -0.00560 -0.01102 1.97031 A14 1.55245 0.00077 0.00000 0.03339 0.03146 1.58392 A15 2.52070 0.00306 0.00000 0.06396 0.05999 2.58069 A16 1.81001 -0.00292 0.00000 -0.01942 -0.02015 1.78986 A17 2.36005 0.00303 0.00000 0.01537 0.01595 2.37600 A18 0.97447 -0.00501 0.00000 0.01896 0.01838 0.99285 A19 1.99340 -0.00057 0.00000 -0.01284 -0.01300 1.98040 A20 2.07202 0.00167 0.00000 0.01039 0.01005 2.08208 A21 2.05638 0.00266 0.00000 0.00765 0.00808 2.06446 A22 2.07513 -0.00271 0.00000 -0.01203 -0.01233 2.06279 A23 2.08346 0.00545 0.00000 0.00116 -0.00161 2.08185 A24 2.08185 -0.00353 0.00000 -0.01461 -0.01556 2.06629 A25 1.05619 -0.00197 0.00000 -0.03844 -0.03776 1.01844 A26 1.55095 -0.00042 0.00000 0.03094 0.03016 1.58111 A27 2.53396 0.00221 0.00000 0.03171 0.02806 2.56202 A28 2.04185 0.00119 0.00000 0.01486 0.01506 2.05691 A29 2.16250 -0.00097 0.00000 -0.04229 -0.04010 2.12240 A30 1.96241 0.00014 0.00000 0.01105 0.00850 1.97091 D1 2.78417 0.00487 0.00000 0.02849 0.02834 2.81252 D2 -0.68120 0.00246 0.00000 -0.03876 -0.03956 -0.72076 D3 0.25273 -0.00120 0.00000 0.03046 0.03029 0.28303 D4 3.07055 -0.00361 0.00000 -0.03679 -0.03762 3.03293 D5 -1.98985 -0.00204 0.00000 0.01334 0.01232 -1.97753 D6 0.82796 -0.00445 0.00000 -0.05391 -0.05558 0.77238 D7 -0.98777 0.00389 0.00000 0.02410 0.02497 -0.96280 D8 -3.12032 0.00142 0.00000 0.01259 0.01334 -3.10698 D9 0.89741 -0.00070 0.00000 -0.10526 -0.10599 0.79142 D10 1.58748 0.00193 0.00000 -0.00761 -0.00682 1.58066 D11 -0.54507 -0.00055 0.00000 -0.01912 -0.01845 -0.56352 D12 -2.81052 -0.00266 0.00000 -0.13697 -0.13779 -2.94831 D13 -3.00741 0.00000 0.00000 0.00690 0.00801 -2.99940 D14 1.14322 -0.00247 0.00000 -0.00461 -0.00362 1.13961 D15 -1.12223 -0.00459 0.00000 -0.12246 -0.12295 -1.24518 D16 0.51624 0.00126 0.00000 0.09424 0.09287 0.60911 D17 3.10634 0.00208 0.00000 0.02436 0.02489 3.13123 D18 -0.75615 0.00429 0.00000 0.08861 0.08932 -0.66683 D19 -2.94987 -0.00110 0.00000 0.02725 0.02544 -2.92443 D20 -0.35977 -0.00028 0.00000 -0.04263 -0.04254 -0.40231 D21 2.06092 0.00192 0.00000 0.02162 0.02189 2.08281 D22 -0.99898 0.00404 0.00000 0.02790 0.02911 -0.96987 D23 1.57858 0.00221 0.00000 -0.01671 -0.01553 1.56305 D24 -3.01672 -0.00011 0.00000 0.00402 0.00564 -3.01109 D25 -3.11411 0.00093 0.00000 0.01985 0.02102 -3.09308 D26 -0.53655 -0.00090 0.00000 -0.02475 -0.02361 -0.56016 D27 1.15133 -0.00322 0.00000 -0.00403 -0.00245 1.14889 D28 0.87680 -0.00047 0.00000 -0.10713 -0.10885 0.76796 D29 -2.82883 -0.00230 0.00000 -0.15173 -0.15348 -2.98231 D30 -1.14094 -0.00462 0.00000 -0.13101 -0.13232 -1.27326 D31 -1.98195 -0.00244 0.00000 0.03387 0.03287 -1.94909 D32 0.84764 -0.00589 0.00000 -0.05911 -0.06038 0.78726 D33 2.77581 0.00556 0.00000 0.05623 0.05598 2.83179 D34 -0.67779 0.00210 0.00000 -0.03674 -0.03727 -0.71506 D35 0.24721 -0.00065 0.00000 0.05183 0.05157 0.29878 D36 3.07680 -0.00411 0.00000 -0.04115 -0.04168 3.03512 D37 -0.76748 0.00542 0.00000 0.09641 0.09669 -0.67079 D38 0.48438 0.00252 0.00000 0.09926 0.09834 0.58273 D39 3.08717 0.00341 0.00000 0.06877 0.06809 -3.12792 D40 2.06090 0.00211 0.00000 0.00355 0.00384 2.06474 D41 -2.97042 -0.00079 0.00000 0.00640 0.00549 -2.96493 D42 -0.36763 0.00010 0.00000 -0.02409 -0.02476 -0.39239 Item Value Threshold Converged? Maximum Force 0.009065 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.293853 0.001800 NO RMS Displacement 0.080833 0.001200 NO Predicted change in Energy=-6.013091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449960 -0.036274 -0.493181 2 1 0 1.560257 -1.097377 -0.616222 3 1 0 2.120730 0.544254 -1.102769 4 6 0 1.100954 0.459012 0.759517 5 1 0 1.286124 1.496514 0.970001 6 6 0 0.134957 -0.209863 1.508122 7 1 0 0.107143 -1.281376 1.428544 8 1 0 -0.147748 0.144737 2.483527 9 6 0 -0.136157 0.061643 -1.513163 10 1 0 -0.077998 1.124196 -1.658162 11 1 0 0.172338 -0.506145 -2.374342 12 6 0 -1.136356 -0.459187 -0.706773 13 1 0 -1.367337 -1.505421 -0.795878 14 6 0 -1.461786 0.190138 0.476152 15 1 0 -1.382500 1.262963 0.498960 16 1 0 -2.222581 -0.187814 1.135668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073892 0.000000 3 H 1.076356 1.801613 0.000000 4 C 1.391534 2.127431 2.124928 0.000000 5 H 2.125367 3.052789 2.428938 1.074710 0.000000 6 C 2.400954 2.707766 3.365819 1.393181 2.127554 7 H 2.654518 2.515246 3.714162 2.112867 3.052365 8 H 3.383228 3.750809 4.262291 2.151798 2.484764 9 C 1.888311 2.241796 2.344115 2.617904 3.201225 10 H 2.244666 2.950407 2.340768 2.770843 2.984407 11 H 2.322038 2.316648 2.552737 3.408068 4.054108 12 C 2.629355 2.772581 3.431080 2.828188 3.536205 13 H 3.191737 2.961348 4.057335 3.517203 4.378448 14 C 3.077196 3.461750 3.931006 2.592339 3.082453 15 H 3.270350 3.933783 3.918507 2.623312 2.719923 16 H 4.020408 4.266883 4.940737 3.406723 3.895565 6 7 8 9 10 6 C 0.000000 7 H 1.074824 0.000000 8 H 1.075676 1.792137 0.000000 9 C 3.045551 3.242921 3.997571 0.000000 10 H 3.442443 3.917755 4.256500 1.073977 0.000000 11 H 3.893931 3.881645 4.911719 1.076652 1.798220 12 C 2.565961 2.604200 3.394124 1.386336 2.128935 13 H 3.040358 2.678123 3.868452 2.118016 3.053002 14 C 1.942820 2.352433 2.399648 2.393988 2.709729 15 H 2.343138 3.091410 2.591051 2.654276 2.524710 16 H 2.386880 2.590226 2.496447 3.381081 3.758470 11 12 13 14 15 11 H 0.000000 12 C 2.120300 0.000000 13 H 2.420888 1.075128 0.000000 14 C 3.358643 1.388106 2.121769 0.000000 15 H 3.715256 2.116643 3.056270 1.075992 0.000000 16 H 4.261120 2.155950 2.489660 1.075462 1.793289 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 -1.509728 -0.228668 0.184385 2 1 0 -1.582284 -0.039431 1.238979 3 1 0 -2.431293 -0.073625 -0.349676 4 6 0 -0.651454 -1.230794 -0.257742 5 1 0 -0.795514 -1.629946 -1.245126 6 6 0 0.601863 -1.361197 0.336518 7 1 0 0.671945 -1.145313 1.387103 8 1 0 1.282186 -2.132597 0.021587 9 6 0 -0.603984 1.385761 -0.188399 10 1 0 -0.805811 1.354443 -1.242776 11 1 0 -1.236630 2.071366 0.349082 12 6 0 0.695119 1.201907 0.259325 13 1 0 0.937280 1.516527 1.258460 14 6 0 1.487863 0.231128 -0.337319 15 1 0 1.345711 0.041297 -1.386850 16 1 0 2.496337 0.048457 -0.011389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6461264 4.3050178 2.5901323 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 235.2543400438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873593 0.006704 -0.011259 -0.486481 Ang= 58.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724691. 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) = -231.613829733 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0009 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 0.005411421 -0.007033204 0.000012070 2 1 0.005962537 -0.000810438 0.003554384 3 1 0.002602191 -0.001680254 0.001086336 4 6 0.000211956 0.000469223 0.009247642 5 1 0.000110912 0.000575245 0.000672749 6 6 0.011232656 -0.001456278 0.004252641 7 1 -0.000576779 -0.000117899 0.001943028 8 1 0.001236295 0.003066420 -0.000330852 9 6 0.003328657 0.008239577 -0.011693855 10 1 -0.006304838 0.000840112 -0.003353052 11 1 -0.003358886 0.001809461 -0.002499502 12 6 -0.010663051 -0.003585681 0.002184359 13 1 -0.001559420 -0.000172524 -0.000202098 14 6 -0.003936709 0.003868748 -0.001914068 15 1 -0.002699282 -0.000802800 -0.000332698 16 1 -0.000997662 -0.003209707 -0.002627084 ------------------------------------------------------------------- Cartesian Forces: Max 0.011693855 RMS 0.004254675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021145797 RMS 0.005001470 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08503 -0.00358 0.00824 0.01972 0.02111 Eigenvalues --- 0.02316 0.02424 0.02668 0.02883 0.03316 Eigenvalues --- 0.03576 0.04129 0.04785 0.06127 0.06609 Eigenvalues --- 0.07902 0.08605 0.09333 0.09618 0.11079 Eigenvalues --- 0.11840 0.12533 0.13320 0.14704 0.14852 Eigenvalues --- 0.16045 0.16824 0.26918 0.35989 0.36030 Eigenvalues --- 0.36042 0.36050 0.36054 0.36060 0.36064 Eigenvalues --- 0.36105 0.36369 0.36377 0.41368 0.44127 Eigenvalues --- 0.46168 0.479181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D31 D32 D5 A12 1 0.24443 0.23336 0.22350 0.22157 -0.22033 A25 D13 D24 D4 A18 1 -0.20200 0.19659 0.18715 0.18266 0.18165 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.7577 Tangent TS vect // Eig F Eigenval 1 R1 0.00100 0.00057 -0.00005 0.04785 2 R2 0.00143 0.00147 -0.00345 -0.00358 3 R3 0.01326 0.06432 -0.00035 0.00824 4 R4 -0.65509 0.57257 -0.00046 0.01972 5 R5 -0.00013 -0.00383 -0.00018 0.02111 6 R6 -0.02783 0.00444 0.00009 0.02316 7 R7 -0.00161 0.00226 0.00111 0.02424 8 R8 -0.00182 0.00075 -0.00200 0.02668 9 R9 0.58539 -0.39624 0.00038 0.02883 10 R10 -0.00166 0.00102 0.00096 0.03316 11 R11 -0.00177 0.00301 0.00023 0.03576 12 R12 -0.02504 0.02866 0.00256 0.04129 13 R13 -0.00010 -0.00306 -0.00937 -0.08503 14 R14 0.01786 -0.00201 0.00632 0.06127 15 R15 0.00121 -0.00280 0.00757 0.06609 16 R16 0.00130 -0.00090 -0.00099 0.07902 17 A1 -0.01714 0.02249 -0.00534 0.08605 18 A2 -0.02978 0.05339 0.00146 0.09333 19 A3 0.00997 0.01229 0.00683 0.09618 20 A4 0.01523 -0.07534 -0.00698 0.11079 21 A5 -0.01101 0.02296 -0.00123 0.11840 22 A6 0.06003 -0.06009 -0.00229 0.12533 23 A7 0.01251 -0.02577 0.01127 0.13320 24 A8 -0.00292 0.03836 -0.00145 0.14704 25 A9 -0.01275 -0.01656 -0.00263 0.14852 26 A10 0.01276 -0.10891 -0.00143 0.16045 27 A11 -0.00469 0.04965 0.00044 0.16824 28 A12 -0.04648 0.05932 -0.03166 0.26918 29 A13 0.01804 -0.07519 -0.00119 0.35989 30 A14 -0.01007 -0.01064 0.00014 0.36030 31 A15 0.01159 0.12367 -0.00157 0.36042 32 A16 -0.02479 0.05892 0.00046 0.36050 33 A17 0.02900 -0.03337 0.00082 0.36054 34 A18 -0.05957 0.03256 0.00075 0.36060 35 A19 0.01663 0.00478 -0.00020 0.36064 36 A20 0.00578 0.03877 0.00037 0.36105 37 A21 0.00257 -0.08503 0.00012 0.36369 38 A22 0.00306 -0.01652 0.00118 0.36377 39 A23 -0.02153 0.01933 -0.00768 0.41368 40 A24 0.01080 0.00253 -0.00904 0.44127 41 A25 0.10677 -0.07293 -0.01814 0.46168 42 A26 0.02361 -0.10715 -0.01549 0.47918 43 A27 0.04160 0.15014 0.000001000.00000 44 A28 0.03142 -0.04939 0.000001000.00000 45 A29 0.03410 -0.01837 0.000001000.00000 46 A30 -0.12410 0.05722 0.000001000.00000 47 D1 -0.01973 -0.01035 0.000001000.00000 48 D2 -0.03135 -0.02520 0.000001000.00000 49 D3 0.04057 -0.01880 0.000001000.00000 50 D4 0.02896 -0.03365 0.000001000.00000 51 D5 0.05044 -0.06728 0.000001000.00000 52 D6 0.03882 -0.08213 0.000001000.00000 53 D7 -0.06751 0.09102 0.000001000.00000 54 D8 -0.04801 0.04605 0.000001000.00000 55 D9 0.13526 -0.09966 0.000001000.00000 56 D10 -0.10844 0.21693 0.000001000.00000 57 D11 -0.08895 0.17197 0.000001000.00000 58 D12 0.09432 0.02626 0.000001000.00000 59 D13 -0.02000 0.02915 0.000001000.00000 60 D14 -0.00051 -0.01582 0.000001000.00000 61 D15 0.18276 -0.16153 0.000001000.00000 62 D16 0.00379 0.08759 0.000001000.00000 63 D17 0.05541 -0.17313 0.000001000.00000 64 D18 0.06097 -0.02568 0.000001000.00000 65 D19 -0.00217 0.07068 0.000001000.00000 66 D20 0.04946 -0.19004 0.000001000.00000 67 D21 0.05501 -0.04259 0.000001000.00000 68 D22 0.04344 -0.06984 0.000001000.00000 69 D23 0.08443 0.00473 0.000001000.00000 70 D24 0.01631 -0.07713 0.000001000.00000 71 D25 0.00443 0.07647 0.000001000.00000 72 D26 0.04541 0.15103 0.000001000.00000 73 D27 -0.02271 0.06917 0.000001000.00000 74 D28 -0.03980 0.07278 0.000001000.00000 75 D29 0.00119 0.14734 0.000001000.00000 76 D30 -0.06693 0.06549 0.000001000.00000 77 D31 -0.08025 0.03374 0.000001000.00000 78 D32 -0.09813 0.04852 0.000001000.00000 79 D33 -0.00688 -0.03811 0.000001000.00000 80 D34 -0.02476 -0.02332 0.000001000.00000 81 D35 -0.05623 0.03329 0.000001000.00000 82 D36 -0.07412 0.04808 0.000001000.00000 83 D37 -0.02731 0.01059 0.000001000.00000 84 D38 0.06086 -0.15395 0.000001000.00000 85 D39 -0.09274 -0.15696 0.000001000.00000 86 D40 -0.04704 0.02101 0.000001000.00000 87 D41 0.04113 -0.14353 0.000001000.00000 88 D42 -0.11247 -0.14654 0.000001000.00000 RFO step: Lambda0=4.784806470D-02 Lambda=-9.71422152D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04037569 RMS(Int)= 0.00255678 Iteration 2 RMS(Cart)= 0.00347145 RMS(Int)= 0.00059779 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00059778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02936 0.00101 0.00000 0.00022 0.00022 2.02958 R2 2.03402 0.00010 0.00000 0.00056 0.00056 2.03458 R3 2.62962 -0.00312 0.00000 0.02471 0.02462 2.65424 R4 5.81506 0.01784 0.00000 0.22020 0.21987 6.03493 R5 2.03091 0.00071 0.00000 -0.00147 -0.00147 2.02944 R6 2.63273 -0.01313 0.00000 0.00172 0.00211 2.63485 R7 2.03112 -0.00001 0.00000 0.00087 0.00087 2.03199 R8 2.03273 0.00039 0.00000 0.00029 0.00029 2.03302 R9 5.75526 0.02115 0.00000 -0.15228 -0.15219 5.60306 R10 2.02952 0.00094 0.00000 0.00039 0.00039 2.02992 R11 2.03458 0.00008 0.00000 0.00116 0.00116 2.03574 R12 2.61980 0.00208 0.00000 0.01100 0.01137 2.63117 R13 2.03170 0.00052 0.00000 -0.00117 -0.00117 2.03052 R14 2.62314 -0.00836 0.00000 -0.00075 -0.00088 2.62226 R15 2.03333 -0.00101 0.00000 -0.00108 -0.00108 2.03225 R16 2.03233 0.00022 0.00000 -0.00034 -0.00034 2.03198 A1 1.98671 -0.00028 0.00000 0.00864 0.00839 1.99510 A2 2.07213 -0.00012 0.00000 0.02052 0.02039 2.09251 A3 1.77826 0.00088 0.00000 0.00472 0.00505 1.78331 A4 2.06482 -0.00404 0.00000 -0.02897 -0.02846 2.03636 A5 2.38678 -0.00021 0.00000 0.00886 0.00772 2.39449 A6 0.99192 0.00673 0.00000 -0.02311 -0.02302 0.96889 A7 2.06770 0.00400 0.00000 -0.00991 -0.01035 2.05735 A8 2.07915 -0.00535 0.00000 0.01475 0.01556 2.09472 A9 2.06885 0.00191 0.00000 -0.00638 -0.00666 2.06219 A10 2.04518 0.00246 0.00000 -0.04186 -0.04275 2.00242 A11 2.10739 -0.00839 0.00000 0.01901 0.01590 2.12329 A12 1.03080 0.01177 0.00000 0.02286 0.02293 1.05373 A13 1.97031 0.00257 0.00000 -0.02890 -0.02934 1.94097 A14 1.58392 0.00099 0.00000 -0.00406 -0.00345 1.58047 A15 2.58069 -0.00607 0.00000 0.04755 0.04676 2.62745 A16 1.78986 0.00001 0.00000 0.02264 0.02245 1.81231 A17 2.37600 0.00089 0.00000 -0.01279 -0.01284 2.36316 A18 0.99285 0.00651 0.00000 0.01251 0.01260 1.00545 A19 1.98040 -0.00009 0.00000 0.00183 0.00182 1.98222 A20 2.08208 -0.00101 0.00000 0.01489 0.01458 2.09666 A21 2.06446 -0.00360 0.00000 -0.03268 -0.03292 2.03154 A22 2.06279 0.00421 0.00000 -0.00635 -0.00617 2.05662 A23 2.08185 -0.00516 0.00000 0.00744 0.00704 2.08889 A24 2.06629 0.00166 0.00000 0.00095 0.00112 2.06741 A25 1.01844 0.01206 0.00000 -0.02798 -0.02742 0.99102 A26 1.58111 0.00075 0.00000 -0.04115 -0.04154 1.53957 A27 2.56202 -0.00568 0.00000 0.05770 0.05656 2.61857 A28 2.05691 0.00171 0.00000 -0.01897 -0.02027 2.03663 A29 2.12240 -0.00818 0.00000 -0.00714 -0.00471 2.11769 A30 1.97091 0.00268 0.00000 0.02201 0.02097 1.99188 D1 2.81252 -0.00511 0.00000 -0.00399 -0.00381 2.80870 D2 -0.72076 -0.00312 0.00000 -0.00974 -0.00940 -0.73017 D3 0.28303 0.00263 0.00000 -0.00720 -0.00692 0.27610 D4 3.03293 0.00463 0.00000 -0.01295 -0.01251 3.02042 D5 -1.97753 0.00019 0.00000 -0.02588 -0.02605 -2.00358 D6 0.77238 0.00218 0.00000 -0.03163 -0.03164 0.74074 D7 -0.96280 -0.00430 0.00000 0.03495 0.03552 -0.92728 D8 -3.10698 -0.00121 0.00000 0.01769 0.01738 -3.08960 D9 0.79142 -0.00018 0.00000 -0.03840 -0.03896 0.75246 D10 1.58066 -0.00347 0.00000 0.08339 0.08412 1.66478 D11 -0.56352 -0.00038 0.00000 0.06613 0.06598 -0.49754 D12 -2.94831 0.00065 0.00000 0.01003 0.00964 -2.93867 D13 -2.99940 -0.00298 0.00000 0.01117 0.01168 -2.98773 D14 1.13961 0.00011 0.00000 -0.00609 -0.00647 1.13314 D15 -1.24518 0.00114 0.00000 -0.06219 -0.06281 -1.30799 D16 0.60911 0.00084 0.00000 0.03375 0.03340 0.64251 D17 3.13123 -0.00395 0.00000 -0.06659 -0.06698 3.06425 D18 -0.66683 -0.00705 0.00000 -0.00987 -0.00911 -0.67594 D19 -2.92443 0.00330 0.00000 0.02721 0.02699 -2.89744 D20 -0.40231 -0.00149 0.00000 -0.07313 -0.07339 -0.47570 D21 2.08281 -0.00459 0.00000 -0.01641 -0.01552 2.06729 D22 -0.96987 -0.00397 0.00000 -0.02690 -0.02712 -0.99699 D23 1.56305 -0.00251 0.00000 0.00179 0.00135 1.56440 D24 -3.01109 -0.00223 0.00000 -0.02969 -0.03014 -3.04122 D25 -3.09308 -0.00212 0.00000 0.02938 0.02944 -3.06364 D26 -0.56016 -0.00065 0.00000 0.05806 0.05791 -0.50225 D27 1.14889 -0.00037 0.00000 0.02658 0.02642 1.17531 D28 0.76796 -0.00013 0.00000 0.02787 0.02848 0.79643 D29 -2.98231 0.00134 0.00000 0.05655 0.05695 -2.92536 D30 -1.27326 0.00161 0.00000 0.02507 0.02546 -1.24780 D31 -1.94909 -0.00069 0.00000 0.01298 0.01300 -1.93608 D32 0.78726 0.00162 0.00000 0.01860 0.01857 0.80582 D33 2.83179 -0.00535 0.00000 -0.01463 -0.01477 2.81702 D34 -0.71506 -0.00304 0.00000 -0.00901 -0.00920 -0.72426 D35 0.29878 0.00291 0.00000 0.01285 0.01295 0.31173 D36 3.03512 0.00522 0.00000 0.01848 0.01851 3.05363 D37 -0.67079 -0.00721 0.00000 0.00407 0.00384 -0.66695 D38 0.58273 0.00159 0.00000 -0.05911 -0.05896 0.52377 D39 -3.12792 -0.00485 0.00000 -0.06034 -0.06026 3.09500 D40 2.06474 -0.00430 0.00000 0.00802 0.00777 2.07251 D41 -2.96493 0.00450 0.00000 -0.05515 -0.05503 -3.01996 D42 -0.39239 -0.00195 0.00000 -0.05639 -0.05634 -0.44873 Item Value Threshold Converged? Maximum Force 0.021146 0.000450 NO RMS Force 0.005001 0.000300 NO Maximum Displacement 0.194946 0.001800 NO RMS Displacement 0.042632 0.001200 NO Predicted change in Energy= 3.540373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502252 -0.038899 -0.515100 2 1 0 1.612327 -1.096854 -0.663792 3 1 0 2.193523 0.562465 -1.080510 4 6 0 1.119240 0.455083 0.742706 5 1 0 1.315097 1.489026 0.957022 6 6 0 0.120257 -0.189939 1.470753 7 1 0 0.124646 -1.262057 1.388428 8 1 0 -0.144994 0.122968 2.465308 9 6 0 -0.142231 0.063706 -1.471707 10 1 0 -0.087428 1.122532 -1.644212 11 1 0 0.154712 -0.527267 -2.322046 12 6 0 -1.155428 -0.463114 -0.675124 13 1 0 -1.369602 -1.512265 -0.764420 14 6 0 -1.518858 0.188625 0.494790 15 1 0 -1.397770 1.257098 0.510122 16 1 0 -2.325742 -0.171107 1.107780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074009 0.000000 3 H 1.076654 1.806872 0.000000 4 C 1.404561 2.151716 2.118899 0.000000 5 H 2.129958 3.066294 2.404513 1.073932 0.000000 6 C 2.424115 2.757725 3.372460 1.394300 2.123790 7 H 2.649025 2.540096 3.701998 2.086802 3.028489 8 H 3.409172 3.790437 4.270205 2.162394 2.504577 9 C 1.905243 2.253465 2.420237 2.578393 3.170815 10 H 2.269559 2.962442 2.415404 2.756613 2.977887 11 H 2.306387 2.280104 2.624058 3.359766 4.020474 12 C 2.696076 2.839405 3.525851 2.833274 3.546582 13 H 3.237362 3.012406 4.135249 3.512296 4.379351 14 C 3.193548 3.577581 4.050075 2.663085 3.152142 15 H 3.337786 3.997480 3.988736 2.651917 2.759195 16 H 4.159899 4.416318 5.074496 3.520411 4.004308 6 7 8 9 10 6 C 0.000000 7 H 1.075284 0.000000 8 H 1.075830 1.775014 0.000000 9 C 2.965014 3.163739 3.937462 0.000000 10 H 3.386549 3.863695 4.229728 1.074185 0.000000 11 H 3.807926 3.782649 4.840598 1.077265 1.799980 12 C 2.511331 2.556393 3.350639 1.392354 2.143368 13 H 2.994031 2.632514 3.821622 2.119051 3.059438 14 C 1.944868 2.367313 2.403072 2.403709 2.737974 15 H 2.306758 3.071695 2.584269 2.632149 2.525125 16 H 2.472856 2.696913 2.585541 3.387715 3.775846 11 12 13 14 15 11 H 0.000000 12 C 2.105453 0.000000 13 H 2.391642 1.074506 0.000000 14 C 3.353789 1.387640 2.121536 0.000000 15 H 3.689896 2.103014 3.048708 1.075422 0.000000 16 H 4.247730 2.152592 2.493601 1.075280 1.805020 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 -1.578281 0.174797 0.178619 2 1 0 -1.615197 0.410626 1.225766 3 1 0 -2.437493 0.504032 -0.380438 4 6 0 -0.964667 -1.013701 -0.250032 5 1 0 -1.206254 -1.378088 -1.230944 6 6 0 0.234333 -1.427769 0.328776 7 1 0 0.316474 -1.231350 1.382772 8 1 0 0.690776 -2.367308 0.071219 9 6 0 -0.218602 1.453932 -0.202218 10 1 0 -0.415786 1.492848 -1.257432 11 1 0 -0.644936 2.277211 0.346373 12 6 0 0.998410 0.963620 0.263749 13 1 0 1.288197 1.212565 1.268046 14 6 0 1.557182 -0.161335 -0.325993 15 1 0 1.338437 -0.320154 -1.366887 16 1 0 2.515539 -0.537641 -0.015876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7390190 4.1635013 2.5610290 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 234.4595743386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991517 0.003273 0.004443 0.129858 Ang= 14.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724719. 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) = -231.609914966 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0012 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 -0.006753006 -0.001483151 0.016435565 2 1 0.005289544 -0.000425336 0.004873884 3 1 -0.000953866 -0.002159742 -0.003028372 4 6 -0.000186748 0.001214109 0.003850603 5 1 0.001010262 0.001632640 0.000008658 6 6 0.015814942 -0.013244179 0.012419253 7 1 -0.004152374 -0.001166632 0.001616627 8 1 0.001458644 0.006570825 -0.000986227 9 6 0.001890836 0.001300853 -0.018558233 10 1 -0.006179056 0.000197157 -0.001644684 11 1 -0.003610111 0.003792951 -0.004340523 12 6 -0.004152736 -0.000165260 -0.003739612 13 1 -0.002689760 -0.000253642 -0.000844595 14 6 0.006395390 0.007659333 -0.008031673 15 1 -0.006885252 0.000250072 0.000018807 16 1 0.003703291 -0.003719996 0.001950522 ------------------------------------------------------------------- Cartesian Forces: Max 0.018558233 RMS 0.006074014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027955509 RMS 0.005256349 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08362 -0.00356 0.00724 0.01498 0.02010 Eigenvalues --- 0.02273 0.02312 0.02536 0.02883 0.03200 Eigenvalues --- 0.03362 0.04100 0.04870 0.06225 0.06804 Eigenvalues --- 0.07940 0.08663 0.09670 0.09933 0.11269 Eigenvalues --- 0.11847 0.12581 0.13313 0.14734 0.14928 Eigenvalues --- 0.16133 0.16957 0.26912 0.35989 0.36030 Eigenvalues --- 0.36048 0.36050 0.36054 0.36060 0.36065 Eigenvalues --- 0.36107 0.36369 0.36379 0.41330 0.44234 Eigenvalues --- 0.46193 0.481751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D6 D31 D32 A12 D5 1 0.24533 0.23705 0.22458 -0.22136 0.22110 D13 A25 D15 D24 D4 1 0.20933 -0.19587 0.18873 0.18453 0.18078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00094 0.00098 -0.01006 -0.08362 2 R2 0.00143 0.00148 -0.00351 -0.00356 3 R3 0.01675 0.12679 -0.00111 0.00724 4 R4 -0.66625 -0.10115 0.00276 0.01498 5 R5 -0.00022 -0.00308 0.00043 0.02010 6 R6 -0.02757 -0.09704 0.00029 0.02273 7 R7 -0.00168 0.00065 -0.00095 0.02312 8 R8 -0.00190 -0.00221 -0.00120 0.02536 9 R9 0.57689 -0.15909 -0.00013 0.02883 10 R10 -0.00176 0.00000 -0.00052 0.03200 11 R11 -0.00179 0.00112 -0.00357 0.03362 12 R12 -0.02608 0.10522 0.00117 0.04100 13 R13 -0.00018 -0.00362 0.01593 0.04870 14 R14 0.02123 -0.11092 0.00210 0.06225 15 R15 0.00112 0.00457 0.01073 0.06804 16 R16 0.00125 -0.00191 0.00780 0.07940 17 A1 -0.01714 -0.01942 -0.01120 0.08663 18 A2 -0.02922 -0.03265 0.00770 0.09670 19 A3 0.01025 0.12607 -0.00270 0.09933 20 A4 0.01490 -0.07657 -0.00406 0.11269 21 A5 -0.00814 -0.09172 0.00173 0.11847 22 A6 0.05600 0.14607 0.00176 0.12581 23 A7 0.01192 0.02609 0.01228 0.13313 24 A8 -0.00315 -0.04792 -0.00157 0.14734 25 A9 -0.01363 0.02817 0.00151 0.14928 26 A10 0.01112 -0.01229 -0.00497 0.16133 27 A11 0.00258 0.13038 -0.00499 0.16957 28 A12 -0.05110 -0.22136 -0.03096 0.26912 29 A13 0.01642 -0.00081 -0.00116 0.35989 30 A14 -0.01279 0.00657 0.00008 0.36030 31 A15 0.01703 0.02418 0.00011 0.36048 32 A16 -0.02286 0.12734 0.00067 0.36050 33 A17 0.02845 -0.13207 0.00081 0.36054 34 A18 -0.06393 0.17710 0.00053 0.36060 35 A19 0.01599 -0.01044 -0.00054 0.36065 36 A20 0.00674 -0.02906 -0.00053 0.36107 37 A21 0.00414 -0.07564 -0.00035 0.36369 38 A22 0.00001 0.01539 0.00239 0.36379 39 A23 -0.01736 -0.08932 -0.01232 0.41330 40 A24 0.00879 0.06375 -0.00546 0.44234 41 A25 0.10015 -0.19587 -0.01652 0.46193 42 A26 0.01789 -0.05790 -0.00394 0.48175 43 A27 0.04741 0.03174 0.000001000.00000 44 A28 0.02799 -0.03960 0.000001000.00000 45 A29 0.02817 0.15660 0.000001000.00000 46 A30 -0.11272 0.00741 0.000001000.00000 47 D1 -0.02186 -0.07108 0.000001000.00000 48 D2 -0.03825 -0.04686 0.000001000.00000 49 D3 0.03742 0.15655 0.000001000.00000 50 D4 0.02102 0.18078 0.000001000.00000 51 D5 0.05030 0.22110 0.000001000.00000 52 D6 0.03391 0.24533 0.000001000.00000 53 D7 -0.06995 0.06812 0.000001000.00000 54 D8 -0.04366 -0.02134 0.000001000.00000 55 D9 0.13330 0.04752 0.000001000.00000 56 D10 -0.10787 0.12256 0.000001000.00000 57 D11 -0.08157 0.03310 0.000001000.00000 58 D12 0.09538 0.10196 0.000001000.00000 59 D13 -0.02071 0.20933 0.000001000.00000 60 D14 0.00558 0.11987 0.000001000.00000 61 D15 0.18253 0.18873 0.000001000.00000 62 D16 0.01032 -0.06718 0.000001000.00000 63 D17 0.06020 0.09615 0.000001000.00000 64 D18 0.06670 0.05330 0.000001000.00000 65 D19 -0.00040 -0.04342 0.000001000.00000 66 D20 0.04948 0.11992 0.000001000.00000 67 D21 0.05598 0.07706 0.000001000.00000 68 D22 0.04205 0.06685 0.000001000.00000 69 D23 0.08718 0.06098 0.000001000.00000 70 D24 0.01757 0.18453 0.000001000.00000 71 D25 0.00548 0.02001 0.000001000.00000 72 D26 0.05061 0.01414 0.000001000.00000 73 D27 -0.01900 0.13769 0.000001000.00000 74 D28 -0.04198 -0.04472 0.000001000.00000 75 D29 0.00315 -0.05058 0.000001000.00000 76 D30 -0.06646 0.07297 0.000001000.00000 77 D31 -0.08181 0.23705 0.000001000.00000 78 D32 -0.10288 0.22458 0.000001000.00000 79 D33 -0.00816 -0.05897 0.000001000.00000 80 D34 -0.02924 -0.07143 0.000001000.00000 81 D35 -0.05776 0.13362 0.000001000.00000 82 D36 -0.07884 0.12115 0.000001000.00000 83 D37 -0.02245 0.11743 0.000001000.00000 84 D38 0.05838 -0.08736 0.000001000.00000 85 D39 -0.08482 0.14782 0.000001000.00000 86 D40 -0.04569 0.09364 0.000001000.00000 87 D41 0.03514 -0.11115 0.000001000.00000 88 D42 -0.10807 0.12403 0.000001000.00000 RFO step: Lambda0=1.192489568D-03 Lambda=-1.54586544D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.06752795 RMS(Int)= 0.00808473 Iteration 2 RMS(Cart)= 0.00515945 RMS(Int)= 0.00191039 Iteration 3 RMS(Cart)= 0.00004872 RMS(Int)= 0.00190984 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00190984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02958 0.00029 0.00000 0.00386 0.00386 2.03345 R2 2.03458 -0.00023 0.00000 0.00104 0.00104 2.03562 R3 2.65424 -0.01145 0.00000 -0.00493 -0.00379 2.65045 R4 6.03493 0.00238 0.00000 -0.08888 -0.08992 5.94501 R5 2.02944 0.00176 0.00000 0.00129 0.00129 2.03073 R6 2.63485 -0.01034 0.00000 -0.02598 -0.02506 2.60978 R7 2.03199 0.00102 0.00000 0.00150 0.00150 2.03349 R8 2.03302 0.00064 0.00000 0.00332 0.00332 2.03634 R9 5.60306 0.02796 0.00000 0.13910 0.13826 5.74132 R10 2.02992 0.00014 0.00000 0.00280 0.00280 2.03272 R11 2.03574 0.00035 0.00000 0.00133 0.00133 2.03706 R12 2.63117 -0.00201 0.00000 0.00737 0.00836 2.63953 R13 2.03052 0.00085 0.00000 0.00030 0.00030 2.03082 R14 2.62226 -0.00077 0.00000 -0.01208 -0.01094 2.61132 R15 2.03225 -0.00053 0.00000 0.00103 0.00103 2.03329 R16 2.03198 -0.00042 0.00000 0.00286 0.00286 2.03485 A1 1.99510 0.00050 0.00000 -0.02910 -0.03305 1.96206 A2 2.09251 -0.00153 0.00000 -0.04542 -0.05128 2.04123 A3 1.78331 0.00113 0.00000 0.03879 0.04273 1.82604 A4 2.03636 -0.00259 0.00000 -0.01483 -0.01793 2.01843 A5 2.39449 -0.00217 0.00000 0.01163 0.01017 2.40466 A6 0.96889 0.00662 0.00000 0.07548 0.07715 1.04604 A7 2.05735 0.00366 0.00000 0.01229 0.01043 2.06778 A8 2.09472 -0.00742 0.00000 -0.02845 -0.02704 2.06767 A9 2.06219 0.00419 0.00000 -0.00593 -0.00718 2.05501 A10 2.00242 0.00540 0.00000 0.04139 0.04003 2.04245 A11 2.12329 -0.01017 0.00000 -0.10238 -0.10456 2.01873 A12 1.05373 0.01163 0.00000 -0.00946 -0.01107 1.04266 A13 1.94097 0.00281 0.00000 0.02403 0.02338 1.96436 A14 1.58047 0.00158 0.00000 0.06866 0.06700 1.64748 A15 2.62745 -0.00709 0.00000 -0.02024 -0.02702 2.60043 A16 1.81231 -0.00016 0.00000 0.01426 0.01733 1.82964 A17 2.36316 0.00265 0.00000 0.02880 0.02697 2.39013 A18 1.00545 0.00333 0.00000 0.06410 0.06467 1.07012 A19 1.98222 -0.00114 0.00000 -0.03044 -0.03245 1.94978 A20 2.09666 -0.00279 0.00000 -0.04732 -0.05018 2.04648 A21 2.03154 -0.00034 0.00000 0.00473 0.00167 2.03321 A22 2.05662 0.00321 0.00000 0.00549 0.00181 2.05843 A23 2.08889 -0.00414 0.00000 -0.03692 -0.03681 2.05207 A24 2.06741 0.00187 0.00000 -0.00903 -0.01153 2.05588 A25 0.99102 0.01247 0.00000 0.02687 0.02628 1.01730 A26 1.53957 0.00378 0.00000 0.08612 0.08655 1.62611 A27 2.61857 -0.00891 0.00000 -0.07731 -0.07810 2.54048 A28 2.03663 0.00338 0.00000 0.03504 0.03195 2.06858 A29 2.11769 -0.00884 0.00000 -0.06199 -0.06440 2.05329 A30 1.99188 0.00200 0.00000 0.00370 0.00593 1.99781 D1 2.80870 -0.00487 0.00000 -0.04325 -0.04088 2.76782 D2 -0.73017 -0.00266 0.00000 -0.10511 -0.10250 -0.83267 D3 0.27610 0.00118 0.00000 0.11951 0.11892 0.39502 D4 3.02042 0.00340 0.00000 0.05765 0.05729 3.07771 D5 -2.00358 0.00211 0.00000 0.09286 0.09193 -1.91165 D6 0.74074 0.00432 0.00000 0.03100 0.03031 0.77104 D7 -0.92728 -0.00598 0.00000 -0.07653 -0.07562 -1.00290 D8 -3.08960 -0.00131 0.00000 -0.03906 -0.04026 -3.12985 D9 0.75246 0.00088 0.00000 -0.12278 -0.12120 0.63126 D10 1.66478 -0.00665 0.00000 -0.03382 -0.03348 1.63130 D11 -0.49754 -0.00198 0.00000 0.00366 0.00188 -0.49566 D12 -2.93867 0.00021 0.00000 -0.08007 -0.07906 -3.01773 D13 -2.98773 -0.00255 0.00000 0.01377 0.01315 -2.97458 D14 1.13314 0.00212 0.00000 0.05124 0.04852 1.18165 D15 -1.30799 0.00431 0.00000 -0.03248 -0.03243 -1.34042 D16 0.64251 -0.00060 0.00000 0.08461 0.08514 0.72765 D17 3.06425 -0.00184 0.00000 0.04549 0.04187 3.10612 D18 -0.67594 -0.00609 0.00000 0.02993 0.03213 -0.64382 D19 -2.89744 0.00150 0.00000 0.02664 0.02795 -2.86949 D20 -0.47570 0.00026 0.00000 -0.01249 -0.01531 -0.49101 D21 2.06729 -0.00400 0.00000 -0.02805 -0.02506 2.04223 D22 -0.99699 -0.00178 0.00000 -0.03534 -0.03576 -1.03275 D23 1.56440 0.00034 0.00000 -0.02074 -0.02166 1.54274 D24 -3.04122 0.00160 0.00000 0.03221 0.03148 -3.00974 D25 -3.06364 -0.00373 0.00000 -0.04329 -0.04371 -3.10735 D26 -0.50225 -0.00161 0.00000 -0.02869 -0.02961 -0.53186 D27 1.17531 -0.00035 0.00000 0.02426 0.02353 1.19884 D28 0.79643 -0.00164 0.00000 -0.25663 -0.25571 0.54072 D29 -2.92536 0.00048 0.00000 -0.24204 -0.24162 3.11621 D30 -1.24780 0.00174 0.00000 -0.18909 -0.18847 -1.43627 D31 -1.93608 -0.00037 0.00000 0.10377 0.10335 -1.83273 D32 0.80582 0.00266 0.00000 -0.00780 -0.00764 0.79818 D33 2.81702 -0.00401 0.00000 0.01474 0.01627 2.83329 D34 -0.72426 -0.00099 0.00000 -0.09682 -0.09472 -0.81898 D35 0.31173 0.00335 0.00000 0.14424 0.14439 0.45612 D36 3.05363 0.00637 0.00000 0.03268 0.03339 3.08703 D37 -0.66695 -0.00877 0.00000 0.03215 0.03205 -0.63490 D38 0.52377 0.00363 0.00000 0.14599 0.14720 0.67098 D39 3.09500 -0.00211 0.00000 0.10459 0.10251 -3.08568 D40 2.07251 -0.00544 0.00000 -0.07687 -0.07574 1.99677 D41 -3.01996 0.00697 0.00000 0.03698 0.03941 -2.98054 D42 -0.44873 0.00122 0.00000 -0.00442 -0.00528 -0.45401 Item Value Threshold Converged? Maximum Force 0.027956 0.000450 NO RMS Force 0.005256 0.000300 NO Maximum Displacement 0.308070 0.001800 NO RMS Displacement 0.069702 0.001200 NO Predicted change in Energy=-9.348385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448552 -0.054475 -0.501616 2 1 0 1.611398 -1.114049 -0.594765 3 1 0 2.162644 0.522043 -1.065592 4 6 0 1.151158 0.432826 0.779500 5 1 0 1.324420 1.473306 0.984872 6 6 0 0.186311 -0.217346 1.523551 7 1 0 0.193851 -1.293153 1.500759 8 1 0 0.018029 0.173838 2.513423 9 6 0 -0.138908 0.076863 -1.482806 10 1 0 -0.131743 1.138148 -1.657971 11 1 0 0.147096 -0.474686 -2.363720 12 6 0 -1.202654 -0.441819 -0.740912 13 1 0 -1.388227 -1.498798 -0.797972 14 6 0 -1.545166 0.210313 0.428242 15 1 0 -1.506752 1.285431 0.447034 16 1 0 -2.330009 -0.218439 1.027975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076054 0.000000 3 H 1.077205 1.789510 0.000000 4 C 1.402557 2.119729 2.106047 0.000000 5 H 2.135221 3.044999 2.410793 1.074614 0.000000 6 C 2.391878 2.705959 3.340097 1.381037 2.108025 7 H 2.667977 2.536284 3.709075 2.101345 3.032757 8 H 3.344994 3.722676 4.186881 2.087473 2.394106 9 C 1.870832 2.295749 2.381050 2.628500 3.190739 10 H 2.292779 3.039957 2.448410 2.843339 3.036011 11 H 2.310367 2.383730 2.596351 3.422215 4.048930 12 C 2.690016 2.896920 3.515633 2.935487 3.610005 13 H 3.197063 3.031019 4.094400 3.559223 4.401180 14 C 3.145965 3.572727 4.009561 2.728197 3.184260 15 H 3.380696 4.070100 4.041691 2.811041 2.887923 16 H 4.079713 4.355468 5.011514 3.550269 4.027246 6 7 8 9 10 6 C 0.000000 7 H 1.076075 0.000000 8 H 1.077586 1.791219 0.000000 9 C 3.038175 3.299899 4.000485 0.000000 10 H 3.472838 3.999351 4.284023 1.075667 0.000000 11 H 3.895977 3.950477 4.921765 1.077968 1.782433 12 C 2.665972 2.774903 3.529844 1.396779 2.117579 13 H 3.083952 2.798111 3.967443 2.124266 3.044969 14 C 2.092990 2.536707 2.606317 2.376442 2.685318 15 H 2.506729 3.263661 2.798314 2.656297 2.518608 16 H 2.564657 2.783596 2.806015 3.345467 3.726528 11 12 13 14 15 11 H 0.000000 12 C 2.111022 0.000000 13 H 2.420246 1.074663 0.000000 14 C 3.335870 1.381851 2.109334 0.000000 15 H 3.705883 2.118273 3.052215 1.075968 0.000000 16 H 4.207768 2.109453 2.420817 1.076794 1.810213 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 -1.207570 0.948508 0.165995 2 1 0 -1.213685 1.116241 1.228878 3 1 0 -1.763846 1.698256 -0.371412 4 6 0 -1.390130 -0.371900 -0.270306 5 1 0 -1.734059 -0.536602 -1.274986 6 6 0 -0.647069 -1.371204 0.326781 7 1 0 -0.527627 -1.319837 1.394972 8 1 0 -0.847646 -2.371918 -0.018951 9 6 0 0.584991 1.359908 -0.176772 10 1 0 0.516433 1.500918 -1.240950 11 1 0 0.657795 2.299708 0.346191 12 6 0 1.407256 0.327314 0.279981 13 1 0 1.717314 0.348163 1.308732 14 6 0 1.284589 -0.905971 -0.331142 15 1 0 1.123242 -0.938675 -1.394441 16 1 0 1.879679 -1.716182 0.054750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7098049 3.9943639 2.4973779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5440468616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961727 -0.008950 0.008010 0.273746 Ang= -31.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724676. 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) = -231.613930178 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001205499 -0.007036872 -0.012294408 2 1 0.001080461 -0.001018687 0.000860889 3 1 -0.000765044 -0.001396047 -0.004372834 4 6 -0.025205864 0.001785421 0.005893103 5 1 0.003014206 0.000576608 0.000730034 6 6 0.035563126 0.003412738 0.021329180 7 1 -0.011299655 0.000822122 -0.005515158 8 1 -0.011748547 0.001369312 -0.001573925 9 6 0.023830345 0.009030760 -0.022215316 10 1 -0.002240691 0.001441340 -0.000497297 11 1 -0.001462944 0.001751936 -0.002796305 12 6 0.005339707 -0.001104518 0.030439468 13 1 -0.004617603 -0.000064295 -0.003040514 14 6 -0.019457067 -0.008231018 -0.017695625 15 1 0.005151331 -0.002224511 0.004939087 16 1 0.004023737 0.000885711 0.005809622 ------------------------------------------------------------------- Cartesian Forces: Max 0.035563126 RMS 0.011141765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027739112 RMS 0.005684623 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09615 -0.00167 0.00822 0.01518 0.02037 Eigenvalues --- 0.02330 0.02425 0.02587 0.03179 0.03462 Eigenvalues --- 0.03829 0.04294 0.04671 0.06520 0.06853 Eigenvalues --- 0.08310 0.08878 0.09409 0.10168 0.10953 Eigenvalues --- 0.11519 0.12258 0.13118 0.14082 0.14522 Eigenvalues --- 0.16482 0.17498 0.29285 0.35989 0.36030 Eigenvalues --- 0.36048 0.36051 0.36058 0.36061 0.36065 Eigenvalues --- 0.36107 0.36369 0.36379 0.43063 0.44668 Eigenvalues --- 0.46245 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D31 A12 D5 D6 A25 1 0.24743 -0.23362 0.22995 0.22386 -0.19913 A18 D3 D32 D4 D39 1 0.19422 0.19349 0.19276 0.18740 0.18314 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00111 0.00379 0.01813 -0.09615 2 R2 0.00147 0.00316 -0.00527 -0.00167 3 R3 0.01210 0.13972 0.00112 0.00822 4 R4 -0.66022 -0.16190 0.00286 0.01518 5 R5 -0.00015 -0.00254 -0.00068 0.02037 6 R6 -0.03060 -0.09823 0.00032 0.02330 7 R7 -0.00158 -0.00069 -0.00055 0.02425 8 R8 -0.00174 0.00005 0.00110 0.02587 9 R9 0.58583 -0.12883 -0.00056 0.03179 10 R10 -0.00160 0.00294 -0.00883 0.03462 11 R11 -0.00171 0.00245 0.00621 0.03829 12 R12 -0.02251 0.12894 -0.00732 0.04294 13 R13 -0.00014 -0.00280 0.01144 0.04671 14 R14 0.01977 -0.10917 -0.00153 0.06520 15 R15 0.00119 0.00291 -0.00191 0.06853 16 R16 0.00137 0.00026 -0.00208 0.08310 17 A1 -0.01984 -0.04558 0.00366 0.08878 18 A2 -0.03652 -0.06972 0.00221 0.09409 19 A3 0.01518 0.14182 -0.00546 0.10168 20 A4 0.01132 -0.08502 0.00821 0.10953 21 A5 -0.00914 -0.07490 -0.00253 0.11519 22 A6 0.06244 0.17124 0.00153 0.12258 23 A7 0.01480 0.02089 0.00521 0.13118 24 A8 -0.00358 -0.03827 -0.00087 0.14082 25 A9 -0.01661 0.01325 -0.00001 0.14522 26 A10 0.01527 0.00820 -0.00326 0.16482 27 A11 -0.00299 0.09518 0.01247 0.17498 28 A12 -0.04610 -0.23362 0.02068 0.29285 29 A13 0.01664 0.01043 -0.00087 0.35989 30 A14 -0.01231 0.03270 0.00005 0.36030 31 A15 0.01103 -0.00145 0.00034 0.36048 32 A16 -0.02487 0.12999 0.00011 0.36051 33 A17 0.02983 -0.10583 0.00159 0.36058 34 A18 -0.06381 0.19422 0.00178 0.36061 35 A19 0.01606 -0.03197 0.00071 0.36065 36 A20 0.00970 -0.05968 0.00005 0.36107 37 A21 0.00536 -0.07434 -0.00011 0.36369 38 A22 -0.00028 0.00440 0.00116 0.36379 39 A23 -0.02681 -0.07927 0.02261 0.43063 40 A24 0.01395 0.04169 -0.02662 0.44668 41 A25 0.11175 -0.19913 -0.00102 0.46245 42 A26 0.02745 -0.01364 -0.01374 0.48314 43 A27 0.04062 -0.00245 0.000001000.00000 44 A28 0.03054 -0.02003 0.000001000.00000 45 A29 0.03043 0.13725 0.000001000.00000 46 A30 -0.12038 0.00743 0.000001000.00000 47 D1 -0.01924 -0.07111 0.000001000.00000 48 D2 -0.03613 -0.07721 0.000001000.00000 49 D3 0.04410 0.19349 0.000001000.00000 50 D4 0.02722 0.18740 0.000001000.00000 51 D5 0.05093 0.22995 0.000001000.00000 52 D6 0.03404 0.22386 0.000001000.00000 53 D7 -0.06567 0.01698 0.000001000.00000 54 D8 -0.04820 -0.03158 0.000001000.00000 55 D9 0.12796 -0.01167 0.000001000.00000 56 D10 -0.10518 0.08313 0.000001000.00000 57 D11 -0.08771 0.03457 0.000001000.00000 58 D12 0.08845 0.05448 0.000001000.00000 59 D13 -0.01796 0.16456 0.000001000.00000 60 D14 -0.00049 0.11600 0.000001000.00000 61 D15 0.17567 0.13591 0.000001000.00000 62 D16 0.00989 -0.03562 0.000001000.00000 63 D17 0.05263 0.10986 0.000001000.00000 64 D18 0.06625 0.07598 0.000001000.00000 65 D19 0.00136 -0.03952 0.000001000.00000 66 D20 0.04410 0.10596 0.000001000.00000 67 D21 0.05772 0.07207 0.000001000.00000 68 D22 0.03858 0.03661 0.000001000.00000 69 D23 0.08572 0.03577 0.000001000.00000 70 D24 0.01890 0.15706 0.000001000.00000 71 D25 0.00208 -0.00732 0.000001000.00000 72 D26 0.04922 -0.00815 0.000001000.00000 73 D27 -0.01760 0.11313 0.000001000.00000 74 D28 -0.05050 -0.15811 0.000001000.00000 75 D29 -0.00336 -0.15894 0.000001000.00000 76 D30 -0.07018 -0.03765 0.000001000.00000 77 D31 -0.07412 0.24743 0.000001000.00000 78 D32 -0.09653 0.19276 0.000001000.00000 79 D33 -0.00689 -0.04036 0.000001000.00000 80 D34 -0.02930 -0.09504 0.000001000.00000 81 D35 -0.05296 0.18258 0.000001000.00000 82 D36 -0.07538 0.12791 0.000001000.00000 83 D37 -0.03014 0.11926 0.000001000.00000 84 D38 0.06545 -0.02934 0.000001000.00000 85 D39 -0.07610 0.18314 0.000001000.00000 86 D40 -0.05672 0.05370 0.000001000.00000 87 D41 0.03888 -0.09490 0.000001000.00000 88 D42 -0.10267 0.11758 0.000001000.00000 RFO step: Lambda0=3.306296766D-03 Lambda=-1.46184228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.11131688 RMS(Int)= 0.00709892 Iteration 2 RMS(Cart)= 0.00698836 RMS(Int)= 0.00132379 Iteration 3 RMS(Cart)= 0.00005198 RMS(Int)= 0.00132276 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00132276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 0.00109 0.00000 0.00668 0.00668 2.04013 R2 2.03562 0.00104 0.00000 0.00389 0.00389 2.03951 R3 2.65045 0.01877 0.00000 0.00550 0.00655 2.65700 R4 5.94501 -0.00667 0.00000 -0.13047 -0.13219 5.81283 R5 2.03073 0.00118 0.00000 0.00226 0.00226 2.03299 R6 2.60978 -0.00929 0.00000 0.01203 0.01286 2.62264 R7 2.03349 -0.00078 0.00000 -0.00481 -0.00481 2.02868 R8 2.03634 0.00089 0.00000 0.00565 0.00565 2.04200 R9 5.74132 0.00476 0.00000 0.08222 0.08220 5.82352 R10 2.03272 0.00149 0.00000 0.00781 0.00781 2.04052 R11 2.03706 0.00100 0.00000 0.00292 0.00292 2.03999 R12 2.63953 0.02774 0.00000 0.03729 0.03809 2.67762 R13 2.03082 0.00102 0.00000 0.00333 0.00333 2.03415 R14 2.61132 -0.00643 0.00000 0.01977 0.02090 2.63222 R15 2.03329 -0.00195 0.00000 -0.00628 -0.00628 2.02700 R16 2.03485 -0.00005 0.00000 0.00530 0.00530 2.04015 A1 1.96206 -0.00067 0.00000 -0.01911 -0.02025 1.94181 A2 2.04123 0.00188 0.00000 -0.01070 -0.01212 2.02912 A3 1.82604 0.00109 0.00000 -0.03433 -0.03609 1.78994 A4 2.01843 -0.00036 0.00000 -0.00989 -0.00892 2.00952 A5 2.40466 -0.00059 0.00000 0.08341 0.08329 2.48795 A6 1.04604 -0.00080 0.00000 -0.01062 -0.00785 1.03819 A7 2.06778 -0.00305 0.00000 -0.01375 -0.01334 2.05444 A8 2.06767 0.00389 0.00000 0.02498 0.02581 2.09348 A9 2.05501 -0.00011 0.00000 -0.02532 -0.02648 2.02853 A10 2.04245 0.00004 0.00000 0.07253 0.07157 2.11402 A11 2.01873 0.01274 0.00000 -0.02852 -0.03287 1.98586 A12 1.04266 -0.01536 0.00000 -0.02480 -0.02477 1.01789 A13 1.96436 -0.00024 0.00000 0.03148 0.03066 1.99502 A14 1.64748 0.00011 0.00000 0.01977 0.02209 1.66957 A15 2.60043 -0.00129 0.00000 -0.06491 -0.06762 2.53281 A16 1.82964 0.00135 0.00000 -0.04720 -0.04867 1.78097 A17 2.39013 0.00222 0.00000 0.10868 0.10609 2.49622 A18 1.07012 -0.00472 0.00000 -0.05282 -0.04870 1.02142 A19 1.94978 -0.00196 0.00000 -0.01718 -0.01846 1.93132 A20 2.04648 0.00110 0.00000 -0.01792 -0.02041 2.02607 A21 2.03321 0.00150 0.00000 0.01113 0.01395 2.04717 A22 2.05843 -0.00323 0.00000 -0.01070 -0.01212 2.04632 A23 2.05207 0.00767 0.00000 0.03921 0.04192 2.09399 A24 2.05588 -0.00225 0.00000 -0.04092 -0.04202 2.01386 A25 1.01730 -0.01493 0.00000 -0.01080 -0.01167 1.00563 A26 1.62611 0.00136 0.00000 0.08892 0.08884 1.71495 A27 2.54048 0.00072 0.00000 -0.08361 -0.08275 2.45773 A28 2.06858 -0.00333 0.00000 0.02627 0.02633 2.09491 A29 2.05329 0.01282 0.00000 0.00471 0.00455 2.05784 A30 1.99781 -0.00247 0.00000 -0.02251 -0.02246 1.97535 D1 2.76782 -0.00016 0.00000 -0.03076 -0.03175 2.73607 D2 -0.83267 0.00150 0.00000 -0.07015 -0.07052 -0.90318 D3 0.39502 -0.00090 0.00000 0.02602 0.02513 0.42015 D4 3.07771 0.00076 0.00000 -0.01338 -0.01363 3.06408 D5 -1.91165 -0.00024 0.00000 -0.07303 -0.07407 -1.98572 D6 0.77104 0.00142 0.00000 -0.11242 -0.11284 0.65821 D7 -1.00290 -0.00237 0.00000 -0.13450 -0.13300 -1.13590 D8 -3.12985 -0.00214 0.00000 -0.10831 -0.10825 3.04508 D9 0.63126 -0.00032 0.00000 -0.09714 -0.09709 0.53418 D10 1.63130 -0.00282 0.00000 -0.07426 -0.07292 1.55837 D11 -0.49566 -0.00259 0.00000 -0.04807 -0.04817 -0.54383 D12 -3.01773 -0.00077 0.00000 -0.03689 -0.03701 -3.05473 D13 -2.97458 -0.00395 0.00000 -0.13952 -0.13806 -3.11264 D14 1.18165 -0.00372 0.00000 -0.11333 -0.11331 1.06834 D15 -1.34042 -0.00190 0.00000 -0.10216 -0.10215 -1.44256 D16 0.72765 -0.00778 0.00000 -0.03925 -0.04115 0.68650 D17 3.10612 0.00766 0.00000 0.06687 0.06448 -3.11258 D18 -0.64382 0.00191 0.00000 0.00108 -0.00093 -0.64475 D19 -2.86949 -0.00691 0.00000 -0.07544 -0.07617 -2.94566 D20 -0.49101 0.00853 0.00000 0.03068 0.02946 -0.46155 D21 2.04223 0.00277 0.00000 -0.03511 -0.03595 2.00628 D22 -1.03275 -0.00155 0.00000 -0.14335 -0.14369 -1.17644 D23 1.54274 0.00138 0.00000 -0.06562 -0.06618 1.47655 D24 -3.00974 -0.00191 0.00000 -0.14284 -0.14527 3.12818 D25 -3.10735 -0.00512 0.00000 -0.22249 -0.22133 2.95451 D26 -0.53186 -0.00219 0.00000 -0.14475 -0.14382 -0.67568 D27 1.19884 -0.00548 0.00000 -0.22198 -0.22290 0.97594 D28 0.54072 -0.00054 0.00000 -0.20476 -0.20303 0.33769 D29 3.11621 0.00238 0.00000 -0.12703 -0.12552 2.99068 D30 -1.43627 -0.00090 0.00000 -0.20426 -0.20461 -1.64088 D31 -1.83273 -0.00184 0.00000 -0.07441 -0.07380 -1.90653 D32 0.79818 0.00193 0.00000 -0.11143 -0.11089 0.68729 D33 2.83329 -0.00062 0.00000 0.00066 -0.00006 2.83323 D34 -0.81898 0.00315 0.00000 -0.03636 -0.03715 -0.85613 D35 0.45612 -0.00058 0.00000 0.03812 0.03846 0.49458 D36 3.08703 0.00319 0.00000 0.00110 0.00137 3.08840 D37 -0.63490 -0.00010 0.00000 -0.03945 -0.03886 -0.67376 D38 0.67098 -0.00651 0.00000 0.05505 0.05514 0.72611 D39 -3.08568 0.00449 0.00000 0.06142 0.06183 -3.02385 D40 1.99677 0.00338 0.00000 -0.06752 -0.06701 1.92975 D41 -2.98054 -0.00304 0.00000 0.02697 0.02698 -2.95356 D42 -0.45401 0.00796 0.00000 0.03335 0.03367 -0.42034 Item Value Threshold Converged? Maximum Force 0.027739 0.000450 NO RMS Force 0.005685 0.000300 NO Maximum Displacement 0.452730 0.001800 NO RMS Displacement 0.112926 0.001200 NO Predicted change in Energy=-8.387461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427678 -0.113959 -0.511871 2 1 0 1.573513 -1.182339 -0.564874 3 1 0 2.186901 0.412742 -1.069526 4 6 0 1.147932 0.413311 0.761171 5 1 0 1.370164 1.451904 0.932362 6 6 0 0.125003 -0.129204 1.526282 7 1 0 -0.045723 -1.188729 1.553310 8 1 0 -0.021963 0.369303 2.473668 9 6 0 -0.110793 0.138610 -1.534662 10 1 0 -0.147403 1.209897 -1.664916 11 1 0 0.137580 -0.349826 -2.464766 12 6 0 -1.151300 -0.430676 -0.759442 13 1 0 -1.310787 -1.491225 -0.851614 14 6 0 -1.474908 0.116359 0.480005 15 1 0 -1.511421 1.181213 0.603757 16 1 0 -2.194473 -0.407380 1.091118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079590 0.000000 3 H 1.079264 1.781909 0.000000 4 C 1.406025 2.117926 2.104972 0.000000 5 H 2.130972 3.036824 2.398848 1.075811 0.000000 6 C 2.418938 2.753217 3.359069 1.387840 2.098349 7 H 2.755180 2.666208 3.798498 2.149146 3.059944 8 H 3.353870 3.766413 4.175546 2.074424 2.342150 9 C 1.864613 2.349954 2.360274 2.632622 3.162938 10 H 2.358599 3.145543 2.537503 2.863275 3.017852 11 H 2.352399 2.522810 2.593823 3.465524 4.038065 12 C 2.610121 2.833278 3.457035 2.882889 3.572687 13 H 3.084068 2.914930 3.988282 3.503374 4.362576 14 C 3.076015 3.474371 3.987196 2.654528 3.175333 15 H 3.400059 4.058189 4.131345 2.772474 2.912866 16 H 3.971857 4.188148 4.953526 3.457466 4.023528 6 7 8 9 10 6 C 0.000000 7 H 1.073532 0.000000 8 H 1.080578 1.809720 0.000000 9 C 3.081672 3.361790 4.015945 0.000000 10 H 3.471475 4.015062 4.224951 1.079797 0.000000 11 H 3.997160 4.108807 4.993068 1.079515 1.775869 12 C 2.635217 2.673157 3.516869 1.416937 2.125834 13 H 3.093700 2.734145 4.022453 2.136095 3.051390 14 C 1.927358 2.213099 2.479863 2.433143 2.749323 15 H 2.290443 2.943900 2.524728 2.760728 2.647309 16 H 2.376282 2.332649 2.689699 3.396255 3.794971 11 12 13 14 15 11 H 0.000000 12 C 2.139130 0.000000 13 H 2.450065 1.076427 0.000000 14 C 3.389560 1.392910 2.093913 0.000000 15 H 3.805144 2.141538 3.049637 1.072643 0.000000 16 H 4.252775 2.124459 2.393706 1.079600 1.796583 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357638 1.459901 0.246883 2 1 0 0.477914 1.493490 1.319226 3 1 0 0.787303 2.331583 -0.222552 4 6 0 -0.915095 1.093544 -0.225176 5 1 0 -1.189871 1.406364 -1.217150 6 6 0 -1.520697 -0.064272 0.242594 7 1 0 -1.446293 -0.351523 1.274303 8 1 0 -2.482745 -0.264899 -0.206694 9 6 0 1.517489 0.087269 -0.250522 10 1 0 1.566832 0.183088 -1.324926 11 1 0 2.450687 0.387103 0.201798 12 6 0 0.905856 -1.091994 0.242380 13 1 0 1.097265 -1.354432 1.268627 14 6 0 -0.330396 -1.495599 -0.256602 15 1 0 -0.532305 -1.429855 -1.308017 16 1 0 -0.817552 -2.334008 0.218040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922519 4.2461847 2.5247834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6640216993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.844979 -0.005817 -0.007968 0.534708 Ang= -64.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724691. 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) = -231.612127637 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0014 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 0.009998278 -0.002118187 -0.006701281 2 1 -0.005390606 0.001010353 -0.003270860 3 1 -0.000434125 -0.001017832 -0.002459051 4 6 -0.019668039 0.003603327 -0.001199193 5 1 0.004141593 -0.000400795 0.001264713 6 6 0.027414011 -0.005781897 0.015465369 7 1 0.009334632 -0.001099765 0.004238239 8 1 -0.011554060 -0.003007059 -0.001990117 9 6 -0.003080379 0.002758639 -0.001451762 10 1 0.004306933 -0.000688798 0.004052215 11 1 -0.000176717 -0.001658699 0.001665035 12 6 0.007575000 -0.003197028 0.016506103 13 1 -0.002990709 -0.000036307 -0.005095587 14 6 -0.018611750 0.008276476 -0.016981975 15 1 -0.002447876 0.001951922 -0.003348771 16 1 0.001583814 0.001405650 -0.000693077 ------------------------------------------------------------------- Cartesian Forces: Max 0.027414011 RMS 0.007982994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018311663 RMS 0.006174269 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08841 0.00710 0.00787 0.01402 0.02107 Eigenvalues --- 0.02259 0.02327 0.02576 0.03114 0.03431 Eigenvalues --- 0.04135 0.04457 0.05196 0.06605 0.07202 Eigenvalues --- 0.08529 0.09062 0.09641 0.10239 0.11041 Eigenvalues --- 0.11738 0.12354 0.13248 0.14096 0.14504 Eigenvalues --- 0.16884 0.19283 0.29682 0.35992 0.36030 Eigenvalues --- 0.36049 0.36051 0.36059 0.36065 0.36077 Eigenvalues --- 0.36122 0.36370 0.36380 0.43405 0.45187 Eigenvalues --- 0.46057 0.483631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D28 A12 D31 D29 R4 1 0.25356 0.24152 -0.22476 0.22108 0.21476 D39 A25 D3 D35 D5 1 -0.21398 0.20334 -0.20212 -0.20075 -0.19888 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00133 -0.00650 -0.02817 -0.08841 2 R2 0.00160 -0.00430 0.00503 0.00710 3 R3 0.01213 -0.13665 0.00493 0.00787 4 R4 -0.65707 0.21476 0.00187 0.01402 5 R5 -0.00006 0.00240 0.00222 0.02107 6 R6 -0.02931 0.09052 -0.00166 0.02259 7 R7 -0.00168 0.00216 0.00238 0.02327 8 R8 -0.00155 -0.00244 -0.00112 0.02576 9 R9 0.59677 0.10938 0.00137 0.03114 10 R10 -0.00134 -0.00587 0.00231 0.03431 11 R11 -0.00161 -0.00351 -0.00702 0.04135 12 R12 -0.02816 -0.13587 0.00549 0.04457 13 R13 -0.00003 0.00220 0.01014 0.05196 14 R14 0.01469 0.09962 0.00086 0.06605 15 R15 0.00104 -0.00102 -0.01183 0.07202 16 R16 0.00154 -0.00290 -0.00704 0.08529 17 A1 -0.02002 0.06179 0.00244 0.09062 18 A2 -0.03556 0.07916 -0.00100 0.09641 19 A3 0.01196 -0.12377 -0.00339 0.10239 20 A4 0.00652 0.09604 -0.00080 0.11041 21 A5 -0.00293 0.03381 0.00029 0.11738 22 A6 0.05937 -0.16528 -0.00064 0.12354 23 A7 0.02016 -0.02025 0.00886 0.13248 24 A8 -0.00666 0.03100 -0.00235 0.14096 25 A9 -0.01792 0.00340 0.00501 0.14504 26 A10 0.01584 -0.03352 0.00067 0.16884 27 A11 -0.01281 -0.05976 0.04056 0.19283 28 A12 -0.03752 0.24152 -0.00751 0.29682 29 A13 0.01928 -0.02051 0.00110 0.35992 30 A14 -0.00698 -0.05152 -0.00034 0.36030 31 A15 0.00216 0.02740 -0.00038 0.36049 32 A16 -0.02461 -0.10836 -0.00051 0.36051 33 A17 0.02723 0.05744 -0.00003 0.36059 34 A18 -0.06157 -0.17202 0.00039 0.36065 35 A19 0.01432 0.04366 -0.00196 0.36077 36 A20 0.00770 0.06521 -0.00376 0.36122 37 A21 0.01047 0.07939 0.00042 0.36370 38 A22 -0.00330 -0.00233 0.00165 0.36380 39 A23 -0.02636 0.07048 -0.00747 0.43405 40 A24 0.01531 -0.02114 -0.00436 0.45187 41 A25 0.11809 0.20334 0.00222 0.46057 42 A26 0.02934 -0.02314 -0.01344 0.48363 43 A27 0.03937 0.03331 0.000001000.00000 44 A28 0.03234 -0.00211 0.000001000.00000 45 A29 0.03802 -0.12391 0.000001000.00000 46 A30 -0.12815 0.00127 0.000001000.00000 47 D1 -0.02043 0.08699 0.000001000.00000 48 D2 -0.03490 0.11831 0.000001000.00000 49 D3 0.04253 -0.20212 0.000001000.00000 50 D4 0.02806 -0.17080 0.000001000.00000 51 D5 0.04543 -0.19888 0.000001000.00000 52 D6 0.03096 -0.16756 0.000001000.00000 53 D7 -0.05960 0.04130 0.000001000.00000 54 D8 -0.05525 0.07036 0.000001000.00000 55 D9 0.12154 0.05577 0.000001000.00000 56 D10 -0.10013 -0.05602 0.000001000.00000 57 D11 -0.09578 -0.02696 0.000001000.00000 58 D12 0.08102 -0.04155 0.000001000.00000 59 D13 -0.01114 -0.11995 0.000001000.00000 60 D14 -0.00680 -0.09090 0.000001000.00000 61 D15 0.17000 -0.10549 0.000001000.00000 62 D16 0.00306 0.05912 0.000001000.00000 63 D17 0.04360 -0.12348 0.000001000.00000 64 D18 0.05424 -0.08121 0.000001000.00000 65 D19 -0.00080 0.08334 0.000001000.00000 66 D20 0.03975 -0.09926 0.000001000.00000 67 D21 0.05039 -0.05699 0.000001000.00000 68 D22 0.03072 0.02981 0.000001000.00000 69 D23 0.08015 -0.00267 0.000001000.00000 70 D24 0.00556 -0.11449 0.000001000.00000 71 D25 -0.00391 0.10499 0.000001000.00000 72 D26 0.04553 0.07251 0.000001000.00000 73 D27 -0.02906 -0.03931 0.000001000.00000 74 D28 -0.05014 0.25356 0.000001000.00000 75 D29 -0.00071 0.22108 0.000001000.00000 76 D30 -0.07530 0.10926 0.000001000.00000 77 D31 -0.07178 -0.22476 0.000001000.00000 78 D32 -0.09474 -0.14061 0.000001000.00000 79 D33 -0.00434 0.04158 0.000001000.00000 80 D34 -0.02730 0.12574 0.000001000.00000 81 D35 -0.04919 -0.20075 0.000001000.00000 82 D36 -0.07215 -0.11660 0.000001000.00000 83 D37 -0.02696 -0.10473 0.000001000.00000 84 D38 0.07149 0.00660 0.000001000.00000 85 D39 -0.07374 -0.21398 0.000001000.00000 86 D40 -0.05477 -0.01713 0.000001000.00000 87 D41 0.04368 0.09420 0.000001000.00000 88 D42 -0.10155 -0.12638 0.000001000.00000 RFO step: Lambda0=8.213862574D-03 Lambda=-1.70327954D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04790390 RMS(Int)= 0.00295706 Iteration 2 RMS(Cart)= 0.00249701 RMS(Int)= 0.00097887 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00097881 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04013 -0.00157 0.00000 -0.00583 -0.00583 2.03430 R2 2.03951 0.00047 0.00000 -0.00193 -0.00193 2.03759 R3 2.65700 0.01048 0.00000 -0.02182 -0.02175 2.63526 R4 5.81283 0.00747 0.00000 0.09858 0.09836 5.91118 R5 2.03299 0.00067 0.00000 0.00123 0.00123 2.03422 R6 2.62264 -0.00502 0.00000 0.00722 0.00715 2.62979 R7 2.02868 -0.00029 0.00000 0.00056 0.00056 2.02925 R8 2.04200 -0.00156 0.00000 -0.00540 -0.00540 2.03659 R9 5.82352 0.00553 0.00000 0.08757 0.08777 5.91129 R10 2.04052 -0.00132 0.00000 -0.00554 -0.00554 2.03498 R11 2.03999 -0.00072 0.00000 -0.00330 -0.00330 2.03669 R12 2.67762 -0.00153 0.00000 -0.03941 -0.03946 2.63816 R13 2.03415 0.00092 0.00000 0.00113 0.00113 2.03528 R14 2.63222 -0.01236 0.00000 0.00147 0.00156 2.63378 R15 2.02700 0.00163 0.00000 0.00259 0.00259 2.02959 R16 2.04015 -0.00213 0.00000 -0.00569 -0.00569 2.03446 A1 1.94181 0.00375 0.00000 0.03167 0.02659 1.96839 A2 2.02912 -0.00029 0.00000 0.03774 0.03556 2.06467 A3 1.78994 0.00083 0.00000 -0.02997 -0.03108 1.75886 A4 2.00952 -0.00854 0.00000 0.03280 0.03207 2.04159 A5 2.48795 -0.00719 0.00000 -0.04025 -0.04102 2.44693 A6 1.03819 0.01453 0.00000 -0.01480 -0.01330 1.02489 A7 2.05444 -0.00387 0.00000 -0.00436 -0.00499 2.04946 A8 2.09348 0.00118 0.00000 0.00859 0.00689 2.10037 A9 2.02853 0.00543 0.00000 0.02945 0.02898 2.05751 A10 2.11402 -0.00434 0.00000 -0.04153 -0.04185 2.07217 A11 1.98586 0.01222 0.00000 0.05536 0.05616 2.04203 A12 1.01789 -0.01488 0.00000 0.01606 0.01583 1.03372 A13 1.99502 -0.00416 0.00000 -0.01308 -0.01331 1.98171 A14 1.66957 0.00582 0.00000 -0.01454 -0.01406 1.65551 A15 2.53281 -0.00030 0.00000 0.00156 -0.00088 2.53193 A16 1.78097 -0.00142 0.00000 -0.02742 -0.02781 1.75316 A17 2.49622 -0.00751 0.00000 -0.03562 -0.03629 2.45992 A18 1.02142 0.01831 0.00000 -0.00715 -0.00591 1.01551 A19 1.93132 0.00597 0.00000 0.03466 0.03217 1.96349 A20 2.02607 -0.00143 0.00000 0.03457 0.03359 2.05965 A21 2.04717 -0.01112 0.00000 0.00628 0.00509 2.05226 A22 2.04632 -0.00162 0.00000 0.00398 0.00167 2.04798 A23 2.09399 -0.00534 0.00000 0.00726 0.00665 2.10064 A24 2.01386 0.00898 0.00000 0.03634 0.03475 2.04861 A25 1.00563 -0.01202 0.00000 0.01936 0.01887 1.02449 A26 1.71495 0.00172 0.00000 -0.04092 -0.04096 1.67399 A27 2.45773 0.00387 0.00000 0.04236 0.04260 2.50032 A28 2.09491 -0.00186 0.00000 -0.01775 -0.01746 2.07745 A29 2.05784 0.00728 0.00000 0.00780 0.00684 2.06468 A30 1.97535 -0.00262 0.00000 -0.00139 -0.00112 1.97423 D1 2.73607 -0.00120 0.00000 0.04531 0.04685 2.78293 D2 -0.90318 0.00625 0.00000 0.12653 0.12755 -0.77564 D3 0.42015 0.00269 0.00000 -0.08164 -0.08287 0.33728 D4 3.06408 0.01014 0.00000 -0.00042 -0.00217 3.06191 D5 -1.98572 0.00726 0.00000 -0.02236 -0.02244 -2.00816 D6 0.65821 0.01472 0.00000 0.05886 0.05825 0.71646 D7 -1.13590 0.00379 0.00000 0.08310 0.08263 -1.05327 D8 3.04508 0.00469 0.00000 0.08178 0.08120 3.12628 D9 0.53418 -0.00014 0.00000 0.09691 0.09654 0.63072 D10 1.55837 -0.00297 0.00000 -0.03655 -0.03587 1.52251 D11 -0.54383 -0.00207 0.00000 -0.03787 -0.03730 -0.58113 D12 -3.05473 -0.00690 0.00000 -0.02275 -0.02196 -3.07669 D13 -3.11264 0.00474 0.00000 0.02277 0.02293 -3.08971 D14 1.06834 0.00564 0.00000 0.02145 0.02150 1.08984 D15 -1.44256 0.00081 0.00000 0.03657 0.03684 -1.40572 D16 0.68650 -0.00089 0.00000 -0.01535 -0.01604 0.67046 D17 -3.11258 0.00372 0.00000 -0.01638 -0.01774 -3.13032 D18 -0.64475 -0.00098 0.00000 -0.03981 -0.03984 -0.68459 D19 -2.94566 0.00392 0.00000 0.05553 0.05568 -2.88997 D20 -0.46155 0.00853 0.00000 0.05450 0.05398 -0.40757 D21 2.00628 0.00383 0.00000 0.03106 0.03188 2.03816 D22 -1.17644 0.00141 0.00000 0.09711 0.09670 -1.07974 D23 1.47655 -0.00511 0.00000 0.02078 0.02079 1.49735 D24 3.12818 0.00286 0.00000 0.04057 0.04044 -3.11457 D25 2.95451 0.00631 0.00000 0.14217 0.14198 3.09649 D26 -0.67568 -0.00021 0.00000 0.06584 0.06607 -0.60961 D27 0.97594 0.00776 0.00000 0.08563 0.08572 1.06166 D28 0.33769 0.00273 0.00000 0.22391 0.22361 0.56130 D29 2.99068 -0.00379 0.00000 0.14758 0.14771 3.13839 D30 -1.64088 0.00418 0.00000 0.16737 0.16735 -1.47353 D31 -1.90653 0.00542 0.00000 -0.05609 -0.05581 -1.96234 D32 0.68729 0.01216 0.00000 0.04758 0.04730 0.73459 D33 2.83323 -0.00294 0.00000 0.00419 0.00520 2.83843 D34 -0.85613 0.00380 0.00000 0.10786 0.10831 -0.74782 D35 0.49458 0.00214 0.00000 -0.10083 -0.10102 0.39355 D36 3.08840 0.00888 0.00000 0.00284 0.00208 3.09048 D37 -0.67376 0.00246 0.00000 -0.02912 -0.02905 -0.70280 D38 0.72611 -0.00217 0.00000 -0.05865 -0.05903 0.66708 D39 -3.02385 0.00195 0.00000 -0.07894 -0.07950 -3.10335 D40 1.92975 0.00601 0.00000 0.06324 0.06422 1.99398 D41 -2.95356 0.00138 0.00000 0.03371 0.03424 -2.91932 D42 -0.42034 0.00550 0.00000 0.01342 0.01377 -0.40657 Item Value Threshold Converged? Maximum Force 0.018312 0.000450 NO RMS Force 0.006174 0.000300 NO Maximum Displacement 0.224285 0.001800 NO RMS Displacement 0.048484 0.001200 NO Predicted change in Energy=-5.858062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480613 -0.090871 -0.474743 2 1 0 1.580187 -1.158537 -0.569815 3 1 0 2.208716 0.449916 -1.057861 4 6 0 1.155453 0.433993 0.775644 5 1 0 1.384253 1.470818 0.952881 6 6 0 0.156423 -0.153064 1.546309 7 1 0 0.072963 -1.223615 1.554598 8 1 0 -0.058110 0.302849 2.498988 9 6 0 -0.162411 0.113264 -1.554099 10 1 0 -0.137958 1.184469 -1.661637 11 1 0 0.089355 -0.398887 -2.468374 12 6 0 -1.164025 -0.442857 -0.756311 13 1 0 -1.364974 -1.494191 -0.875861 14 6 0 -1.493486 0.137527 0.467252 15 1 0 -1.501104 1.208244 0.550967 16 1 0 -2.245896 -0.339058 1.072061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076506 0.000000 3 H 1.078244 1.794536 0.000000 4 C 1.394517 2.127630 2.114558 0.000000 5 H 2.118081 3.044750 2.401055 1.076461 0.000000 6 C 2.417023 2.741543 3.370043 1.391626 2.120546 7 H 2.717133 2.605588 3.766575 2.127491 3.056389 8 H 3.371314 3.773224 4.220344 2.111835 2.415577 9 C 1.976413 2.371275 2.445778 2.695799 3.243466 10 H 2.378021 3.103833 2.531995 2.859452 3.038886 11 H 2.450518 2.530648 2.683599 3.514812 4.108229 12 C 2.682776 2.842126 3.501908 2.914743 3.616242 13 H 3.198057 2.979983 4.072338 3.577417 4.437773 14 C 3.128064 3.493245 4.016199 2.683258 3.208563 15 H 3.410339 4.043780 4.114140 2.776191 2.925024 16 H 4.042408 4.243372 5.000261 3.500663 4.058058 6 7 8 9 10 6 C 0.000000 7 H 1.073831 0.000000 8 H 1.077719 1.799762 0.000000 9 C 3.128118 3.392145 4.058859 0.000000 10 H 3.488062 4.023373 4.253756 1.076867 0.000000 11 H 4.022762 4.106672 5.018851 1.077768 1.791511 12 C 2.670136 2.734963 3.517968 1.396055 2.126175 13 H 3.159143 2.836901 4.040651 2.118980 3.049300 14 C 1.992739 2.342817 2.493108 2.420374 2.732346 15 H 2.364585 3.065763 2.587810 2.724405 2.598913 16 H 2.455736 2.528318 2.689716 3.382635 3.773280 11 12 13 14 15 11 H 0.000000 12 C 2.122277 0.000000 13 H 2.418856 1.077023 0.000000 14 C 3.378021 1.393735 2.117304 0.000000 15 H 3.772115 2.132775 3.059007 1.074011 0.000000 16 H 4.241657 2.127007 2.429970 1.076591 1.794546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939629 1.224870 0.227730 2 1 0 -0.829409 1.348160 1.291458 3 1 0 -1.281785 2.121777 -0.263288 4 6 0 -1.438476 0.013080 -0.249130 5 1 0 -1.859726 0.005735 -1.239717 6 6 0 -0.972748 -1.191572 0.269071 7 1 0 -0.769718 -1.256570 1.321529 8 1 0 -1.387335 -2.095617 -0.146018 9 6 0 0.982722 1.198320 -0.230604 10 1 0 0.883324 1.312353 -1.296793 11 1 0 1.352683 2.090880 0.246939 12 6 0 1.431423 -0.029904 0.258376 13 1 0 1.799560 -0.054827 1.270221 14 6 0 0.943838 -1.221321 -0.275743 15 1 0 0.764160 -1.283577 -1.332786 16 1 0 1.285478 -2.149142 0.150258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996226 4.0419789 2.4626317 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7239079544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.908761 0.002252 0.003166 -0.417298 Ang= 49.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724622. 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) = -231.617411097 A.U. after 14 cycles NFock= 14 Conv=0.16D-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 0.006050811 -0.004408052 -0.002416551 2 1 -0.002438770 0.000612614 -0.000765131 3 1 -0.001270404 -0.001061345 -0.001626059 4 6 -0.011709534 0.003359155 -0.004832719 5 1 0.000376207 -0.000409976 0.001387291 6 6 0.010328613 -0.003717646 0.005346519 7 1 0.001352931 -0.000539516 0.001015805 8 1 -0.005558472 -0.000255508 -0.001636483 9 6 -0.002327437 0.005711365 -0.003326820 10 1 0.001479370 -0.000646687 0.001918819 11 1 0.002399712 -0.000349712 0.001404868 12 6 0.007654584 -0.002604907 0.010265789 13 1 -0.002398546 0.000851658 -0.001158802 14 6 -0.005443527 0.003705204 -0.005897674 15 1 -0.000301997 0.000577012 -0.001327447 16 1 0.001806459 -0.000823661 0.001648595 ------------------------------------------------------------------- Cartesian Forces: Max 0.011709534 RMS 0.003986603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007392777 RMS 0.002323559 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07023 0.00623 0.00929 0.01200 0.02182 Eigenvalues --- 0.02302 0.02424 0.02457 0.02759 0.03146 Eigenvalues --- 0.03618 0.04287 0.05366 0.06700 0.07226 Eigenvalues --- 0.08516 0.08856 0.09331 0.09999 0.11309 Eigenvalues --- 0.11803 0.12396 0.13139 0.14597 0.14901 Eigenvalues --- 0.16535 0.18663 0.29545 0.35992 0.36030 Eigenvalues --- 0.36049 0.36052 0.36059 0.36067 0.36083 Eigenvalues --- 0.36120 0.36370 0.36381 0.43423 0.45013 Eigenvalues --- 0.46198 0.483081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D28 D39 A12 D3 D35 1 0.23944 -0.22462 0.22099 -0.21840 -0.21604 D31 R4 D29 D5 A6 1 -0.21441 0.20214 0.20081 -0.19232 -0.18487 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00116 -0.00921 -0.00743 -0.07023 2 R2 0.00154 -0.00647 -0.00403 0.00623 3 R3 0.01374 -0.11963 0.00203 0.00929 4 R4 -0.65389 0.20214 0.00561 0.01200 5 R5 -0.00003 0.00185 0.00025 0.02182 6 R6 -0.02937 0.09552 -0.00066 0.02302 7 R7 -0.00167 0.00464 0.00291 0.02424 8 R8 -0.00171 -0.00351 0.00628 0.02457 9 R9 0.59512 0.03351 0.00425 0.02759 10 R10 -0.00150 -0.00887 0.00164 0.03146 11 R11 -0.00171 -0.00483 0.00344 0.03618 12 R12 -0.02895 -0.12561 0.00041 0.04287 13 R13 0.00001 0.00075 0.00184 0.05366 14 R14 0.01625 0.09700 -0.00303 0.06700 15 R15 0.00110 0.00092 -0.00524 0.07226 16 R16 0.00137 -0.00225 0.00671 0.08516 17 A1 -0.01773 0.05485 0.00058 0.08856 18 A2 -0.03140 0.06248 0.00034 0.09331 19 A3 0.00846 -0.11453 -0.00654 0.09999 20 A4 0.00982 0.09323 -0.00397 0.11309 21 A5 -0.00705 0.02421 0.00216 0.11803 22 A6 0.06184 -0.18487 0.00066 0.12396 23 A7 0.01562 -0.01090 0.00306 0.13139 24 A8 -0.00527 0.02693 -0.00023 0.14597 25 A9 -0.01337 -0.00054 -0.00004 0.14901 26 A10 0.01506 -0.04981 0.00298 0.16535 27 A11 -0.00909 -0.04041 0.00524 0.18663 28 A12 -0.04337 0.22099 0.00355 0.29545 29 A13 0.01900 -0.03370 0.00023 0.35992 30 A14 -0.00761 -0.01772 -0.00003 0.36030 31 A15 0.00554 0.00669 -0.00055 0.36049 32 A16 -0.02346 -0.09849 0.00027 0.36052 33 A17 0.02841 0.04118 -0.00007 0.36059 34 A18 -0.06290 -0.18195 -0.00035 0.36067 35 A19 0.01499 0.04398 -0.00147 0.36083 36 A20 0.00639 0.05092 -0.00071 0.36120 37 A21 0.00839 0.08103 -0.00012 0.36370 38 A22 0.00000 0.00342 -0.00015 0.36381 39 A23 -0.02267 0.05840 0.00593 0.43423 40 A24 0.01288 -0.02102 0.00443 0.45013 41 A25 0.11494 0.17976 0.00387 0.46198 42 A26 0.02905 -0.00173 -0.00252 0.48308 43 A27 0.03977 0.02751 0.000001000.00000 44 A28 0.03133 -0.01678 0.000001000.00000 45 A29 0.03455 -0.11991 0.000001000.00000 46 A30 -0.12699 0.00111 0.000001000.00000 47 D1 -0.02173 0.10707 0.000001000.00000 48 D2 -0.03265 0.14708 0.000001000.00000 49 D3 0.04169 -0.21840 0.000001000.00000 50 D4 0.03076 -0.17839 0.000001000.00000 51 D5 0.04617 -0.19232 0.000001000.00000 52 D6 0.03524 -0.15232 0.000001000.00000 53 D7 -0.06148 0.02397 0.000001000.00000 54 D8 -0.05277 0.08574 0.000001000.00000 55 D9 0.12715 0.03336 0.000001000.00000 56 D10 -0.10434 -0.06240 0.000001000.00000 57 D11 -0.09563 -0.00063 0.000001000.00000 58 D12 0.08429 -0.05301 0.000001000.00000 59 D13 -0.01399 -0.13333 0.000001000.00000 60 D14 -0.00528 -0.07156 0.000001000.00000 61 D15 0.17464 -0.12394 0.000001000.00000 62 D16 0.00407 0.04640 0.000001000.00000 63 D17 0.04955 -0.15757 0.000001000.00000 64 D18 0.05536 -0.11879 0.000001000.00000 65 D19 -0.00015 0.08422 0.000001000.00000 66 D20 0.04532 -0.11975 0.000001000.00000 67 D21 0.05114 -0.08097 0.000001000.00000 68 D22 0.03507 0.00819 0.000001000.00000 69 D23 0.08107 -0.03044 0.000001000.00000 70 D24 0.00686 -0.13017 0.000001000.00000 71 D25 0.00118 0.11253 0.000001000.00000 72 D26 0.04717 0.07389 0.000001000.00000 73 D27 -0.02704 -0.02584 0.000001000.00000 74 D28 -0.04462 0.23944 0.000001000.00000 75 D29 0.00138 0.20081 0.000001000.00000 76 D30 -0.07283 0.10108 0.000001000.00000 77 D31 -0.07602 -0.21441 0.000001000.00000 78 D32 -0.09644 -0.12068 0.000001000.00000 79 D33 -0.00383 0.05648 0.000001000.00000 80 D34 -0.02425 0.15020 0.000001000.00000 81 D35 -0.05285 -0.21604 0.000001000.00000 82 D36 -0.07327 -0.12232 0.000001000.00000 83 D37 -0.02851 -0.13086 0.000001000.00000 84 D38 0.06731 0.00317 0.000001000.00000 85 D39 -0.07986 -0.22462 0.000001000.00000 86 D40 -0.05213 -0.03106 0.000001000.00000 87 D41 0.04370 0.10296 0.000001000.00000 88 D42 -0.10347 -0.12483 0.000001000.00000 RFO step: Lambda0=7.766929039D-04 Lambda=-7.47943378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06627039 RMS(Int)= 0.00492992 Iteration 2 RMS(Cart)= 0.00453500 RMS(Int)= 0.00169102 Iteration 3 RMS(Cart)= 0.00002932 RMS(Int)= 0.00169080 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00169080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 -0.00077 0.00000 -0.00502 -0.00502 2.02929 R2 2.03759 -0.00051 0.00000 -0.00455 -0.00455 2.03303 R3 2.63526 0.00705 0.00000 -0.00524 -0.00675 2.62851 R4 5.91118 -0.00308 0.00000 -0.06289 -0.06116 5.85002 R5 2.03422 -0.00009 0.00000 -0.00203 -0.00203 2.03219 R6 2.62979 0.00139 0.00000 0.00665 0.00532 2.63511 R7 2.02925 0.00044 0.00000 0.00044 0.00044 2.02969 R8 2.03659 -0.00045 0.00000 -0.00473 -0.00473 2.03187 R9 5.91129 -0.00404 0.00000 0.02169 0.02250 5.93379 R10 2.03498 -0.00080 0.00000 -0.00546 -0.00546 2.02953 R11 2.03669 -0.00047 0.00000 -0.00478 -0.00478 2.03191 R12 2.63816 0.00442 0.00000 -0.01175 -0.01310 2.62506 R13 2.03528 -0.00026 0.00000 -0.00227 -0.00227 2.03300 R14 2.63378 -0.00229 0.00000 -0.00697 -0.00845 2.62533 R15 2.02959 0.00047 0.00000 0.00286 0.00286 2.03245 R16 2.03446 0.00003 0.00000 0.00066 0.00066 2.03512 A1 1.96839 0.00021 0.00000 0.00803 0.00518 1.97357 A2 2.06467 0.00000 0.00000 0.01083 0.00812 2.07279 A3 1.75886 0.00147 0.00000 -0.02195 -0.02132 1.73754 A4 2.04159 0.00120 0.00000 0.05204 0.05165 2.09324 A5 2.44693 -0.00229 0.00000 -0.01322 -0.01247 2.43446 A6 1.02489 -0.00131 0.00000 -0.05107 -0.05178 0.97310 A7 2.04946 0.00033 0.00000 0.03408 0.03396 2.08341 A8 2.10037 0.00054 0.00000 -0.00400 -0.00943 2.09094 A9 2.05751 0.00019 0.00000 0.01102 0.01074 2.06825 A10 2.07217 -0.00120 0.00000 0.00188 0.00004 2.07222 A11 2.04203 0.00568 0.00000 0.06609 0.06500 2.10702 A12 1.03372 -0.00739 0.00000 -0.05990 -0.06033 0.97339 A13 1.98171 -0.00143 0.00000 0.02040 0.01416 1.99587 A14 1.65551 0.00356 0.00000 0.02459 0.02306 1.67856 A15 2.53193 -0.00205 0.00000 -0.09350 -0.09058 2.44135 A16 1.75316 0.00069 0.00000 -0.03380 -0.03536 1.71780 A17 2.45992 -0.00260 0.00000 -0.04501 -0.04448 2.41545 A18 1.01551 -0.00012 0.00000 -0.03275 -0.03160 0.98391 A19 1.96349 0.00109 0.00000 0.02579 0.01932 1.98282 A20 2.05965 -0.00025 0.00000 0.01860 0.01533 2.07498 A21 2.05226 0.00041 0.00000 0.05364 0.05221 2.10447 A22 2.04798 0.00087 0.00000 0.03866 0.03766 2.08564 A23 2.10064 -0.00144 0.00000 -0.02501 -0.02749 2.07315 A24 2.04861 0.00147 0.00000 0.02811 0.02656 2.07517 A25 1.02449 -0.00622 0.00000 -0.02087 -0.02000 1.00450 A26 1.67399 0.00181 0.00000 0.02668 0.02619 1.70017 A27 2.50032 -0.00049 0.00000 -0.04355 -0.04336 2.45696 A28 2.07745 -0.00147 0.00000 -0.02949 -0.02902 2.04842 A29 2.06468 0.00433 0.00000 0.06567 0.06674 2.13142 A30 1.97423 -0.00064 0.00000 -0.01475 -0.01604 1.95818 D1 2.78293 0.00133 0.00000 0.06766 0.06845 2.85138 D2 -0.77564 0.00415 0.00000 0.17784 0.17886 -0.59678 D3 0.33728 -0.00079 0.00000 -0.03803 -0.03944 0.29784 D4 3.06191 0.00202 0.00000 0.07215 0.07096 3.13287 D5 -2.00816 0.00248 0.00000 0.00184 0.00202 -2.00614 D6 0.71646 0.00529 0.00000 0.11202 0.11242 0.82888 D7 -1.05327 -0.00040 0.00000 -0.01346 -0.01313 -1.06640 D8 3.12628 0.00104 0.00000 0.03399 0.03428 -3.12262 D9 0.63072 -0.00063 0.00000 0.09370 0.09299 0.72371 D10 1.52251 -0.00125 0.00000 -0.07691 -0.07603 1.44647 D11 -0.58113 0.00020 0.00000 -0.02946 -0.02862 -0.60974 D12 -3.07669 -0.00147 0.00000 0.03025 0.03010 -3.04659 D13 -3.08971 0.00033 0.00000 -0.04371 -0.04325 -3.13296 D14 1.08984 0.00177 0.00000 0.00375 0.00417 1.09401 D15 -1.40572 0.00011 0.00000 0.06346 0.06288 -1.34284 D16 0.67046 -0.00242 0.00000 -0.13452 -0.13557 0.53489 D17 -3.13032 0.00182 0.00000 0.01006 0.01381 -3.11651 D18 -0.68459 -0.00299 0.00000 -0.12501 -0.12482 -0.80941 D19 -2.88997 0.00045 0.00000 -0.01850 -0.02066 -2.91063 D20 -0.40757 0.00468 0.00000 0.12608 0.12873 -0.27884 D21 2.03816 -0.00013 0.00000 -0.00900 -0.00990 2.02826 D22 -1.07974 -0.00059 0.00000 0.04710 0.04638 -1.03336 D23 1.49735 -0.00173 0.00000 -0.07181 -0.07092 1.42643 D24 -3.11457 0.00010 0.00000 0.00139 0.00059 -3.11398 D25 3.09649 0.00124 0.00000 0.04538 0.04601 -3.14068 D26 -0.60961 0.00010 0.00000 -0.07354 -0.07129 -0.68090 D27 1.06166 0.00193 0.00000 -0.00034 0.00022 1.06188 D28 0.56130 0.00044 0.00000 0.13002 0.12830 0.68961 D29 3.13839 -0.00070 0.00000 0.01110 0.01100 -3.13379 D30 -1.47353 0.00114 0.00000 0.08430 0.08251 -1.39102 D31 -1.96234 0.00155 0.00000 -0.05173 -0.05258 -2.01492 D32 0.73459 0.00415 0.00000 0.05778 0.05673 0.79132 D33 2.83843 0.00055 0.00000 0.02449 0.02584 2.86427 D34 -0.74782 0.00315 0.00000 0.13401 0.13516 -0.61267 D35 0.39355 -0.00169 0.00000 -0.12789 -0.12998 0.26358 D36 3.09048 0.00091 0.00000 -0.01837 -0.02066 3.06982 D37 -0.70280 -0.00143 0.00000 -0.08442 -0.08445 -0.78725 D38 0.66708 -0.00219 0.00000 -0.04094 -0.04111 0.62598 D39 -3.10335 0.00132 0.00000 -0.00984 -0.00891 -3.11227 D40 1.99398 0.00102 0.00000 0.02773 0.02706 2.02103 D41 -2.91932 0.00027 0.00000 0.07121 0.07040 -2.84893 D42 -0.40657 0.00378 0.00000 0.10231 0.10259 -0.30399 Item Value Threshold Converged? Maximum Force 0.007393 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.205965 0.001800 NO RMS Displacement 0.066560 0.001200 NO Predicted change in Energy=-4.368838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476940 -0.135302 -0.470628 2 1 0 1.544699 -1.205857 -0.520422 3 1 0 2.182444 0.362209 -1.112630 4 6 0 1.092594 0.455953 0.728299 5 1 0 1.275261 1.504560 0.881637 6 6 0 0.170050 -0.186403 1.553380 7 1 0 0.138312 -1.259997 1.554593 8 1 0 -0.154805 0.267844 2.472196 9 6 0 -0.174416 0.158157 -1.548615 10 1 0 -0.146529 1.230904 -1.591795 11 1 0 0.160634 -0.318024 -2.452570 12 6 0 -1.116585 -0.456389 -0.733565 13 1 0 -1.331948 -1.501832 -0.867938 14 6 0 -1.459067 0.150575 0.468250 15 1 0 -1.494803 1.225346 0.486767 16 1 0 -2.162779 -0.291743 1.153041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073852 0.000000 3 H 1.075834 1.793393 0.000000 4 C 1.390946 2.127278 2.141396 0.000000 5 H 2.135051 3.063450 2.470840 1.075387 0.000000 6 C 2.409810 2.688792 3.385013 1.394442 2.128870 7 H 2.675516 2.507298 3.731502 2.130235 3.064034 8 H 3.389002 3.743778 4.280493 2.152340 2.470716 9 C 1.993778 2.423442 2.405516 2.622658 3.133766 10 H 2.399831 3.153712 2.531471 2.742045 2.866049 11 H 2.386240 2.537140 2.519101 3.403750 3.959942 12 C 2.626520 2.773007 3.420144 2.801765 3.489288 13 H 3.148827 2.912640 3.985658 3.501328 4.347062 14 C 3.095699 3.440929 3.975496 2.582994 3.079077 15 H 3.405764 4.020417 4.101856 2.710153 2.811964 16 H 3.988524 4.169110 4.943873 3.367033 3.888507 6 7 8 9 10 6 C 0.000000 7 H 1.074064 0.000000 8 H 1.075218 1.806160 0.000000 9 C 3.140024 3.426202 4.022354 0.000000 10 H 3.464262 4.023119 4.176551 1.073978 0.000000 11 H 4.008123 4.116451 4.969513 1.075240 1.798461 12 C 2.637886 2.730609 3.424389 1.389120 2.127093 13 H 3.138333 2.844083 3.959029 2.135126 3.065458 14 C 1.986223 2.391961 2.393878 2.391261 2.670890 15 H 2.429493 3.159786 2.579599 2.650489 2.477558 16 H 2.369274 2.528593 2.466833 3.384515 3.730662 11 12 13 14 15 11 H 0.000000 12 C 2.146022 0.000000 13 H 2.477955 1.075820 0.000000 14 C 3.372566 1.389265 2.128850 0.000000 15 H 3.709739 2.111987 3.049466 1.075524 0.000000 16 H 4.289448 2.163541 2.497789 1.076937 1.786525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016392 1.536009 0.253450 2 1 0 0.091122 1.534592 1.321905 3 1 0 0.327207 2.447236 -0.203743 4 6 0 -1.071949 0.829893 -0.313937 5 1 0 -1.355403 1.032204 -1.331376 6 6 0 -1.508253 -0.356362 0.275052 7 1 0 -1.416992 -0.468365 1.339355 8 1 0 -2.307625 -0.925995 -0.163828 9 6 0 1.505766 0.350719 -0.249812 10 1 0 1.455446 0.472632 -1.315662 11 1 0 2.289530 0.923478 0.212574 12 6 0 1.083062 -0.848672 0.309149 13 1 0 1.358774 -1.087721 1.321190 14 6 0 0.010232 -1.515055 -0.269666 15 1 0 -0.078259 -1.472982 -1.340718 16 1 0 -0.378594 -2.434265 0.134885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847176 4.1920483 2.5531842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4664888106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947865 0.002411 0.010370 0.318495 Ang= 37.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724691. 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) = -231.615588083 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 0.001529220 0.009241355 0.003733239 2 1 -0.003240961 -0.000636442 -0.000982831 3 1 0.001273817 0.001608068 0.002214177 4 6 0.013708220 -0.007641861 0.011768859 5 1 -0.000481509 -0.000191818 -0.001260391 6 6 0.000204364 0.010747666 -0.009584999 7 1 -0.000017390 0.000096493 0.000744134 8 1 0.004098208 0.000728554 0.001011229 9 6 0.001256489 -0.008279478 -0.000331939 10 1 0.001114357 0.000247943 0.001029549 11 1 -0.004795315 -0.000778185 -0.001906585 12 6 -0.011352112 0.000213608 -0.005670016 13 1 0.002097671 0.000248765 0.000013269 14 6 -0.006377596 -0.002466408 0.002428100 15 1 0.003867223 0.000161091 0.002916927 16 1 -0.002884686 -0.003299351 -0.006122720 ------------------------------------------------------------------- Cartesian Forces: Max 0.013708220 RMS 0.004860301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014883220 RMS 0.004821494 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07925 0.00279 0.00936 0.01246 0.02210 Eigenvalues --- 0.02282 0.02476 0.02745 0.03012 0.03084 Eigenvalues --- 0.03721 0.04210 0.05500 0.07055 0.07461 Eigenvalues --- 0.08872 0.09099 0.09400 0.10903 0.12092 Eigenvalues --- 0.12417 0.12735 0.14140 0.15114 0.15377 Eigenvalues --- 0.15867 0.18753 0.29504 0.35992 0.36030 Eigenvalues --- 0.36049 0.36052 0.36059 0.36067 0.36088 Eigenvalues --- 0.36119 0.36370 0.36383 0.43885 0.45156 Eigenvalues --- 0.47411 0.484761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D28 D35 D31 D3 D39 1 0.25854 -0.25059 -0.22891 -0.21737 -0.21687 A12 D5 R4 D2 A25 1 0.20959 -0.19476 0.19450 0.18660 0.18532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00103 -0.00954 0.00708 -0.07925 2 R2 0.00141 -0.00701 -0.00192 0.00279 3 R3 0.01448 -0.12685 -0.00024 0.00936 4 R4 -0.64851 0.19450 -0.00035 0.01246 5 R5 -0.00008 0.00084 -0.00032 0.02210 6 R6 -0.02914 0.08304 -0.00026 0.02282 7 R7 -0.00162 0.00371 -0.00062 0.02476 8 R8 -0.00182 -0.00454 0.00016 0.02745 9 R9 0.59424 0.06602 0.00096 0.03012 10 R10 -0.00163 -0.00952 0.00122 0.03084 11 R11 -0.00182 -0.00544 -0.00132 0.03721 12 R12 -0.02784 -0.13005 -0.00028 0.04210 13 R13 -0.00006 -0.00026 -0.00055 0.05500 14 R14 0.01304 0.08938 -0.00358 0.07055 15 R15 0.00120 0.00137 0.00403 0.07461 16 R16 0.00138 -0.00236 0.00057 0.08872 17 A1 -0.01620 0.04364 0.00091 0.09099 18 A2 -0.02585 0.04514 0.00496 0.09400 19 A3 0.00972 -0.12682 -0.00659 0.10903 20 A4 0.01174 0.08823 0.00279 0.12092 21 A5 -0.01317 0.03271 -0.00722 0.12417 22 A6 0.06035 -0.16978 0.00897 0.12735 23 A7 0.01015 -0.00161 -0.01662 0.14140 24 A8 -0.00494 0.02628 -0.00290 0.15114 25 A9 -0.00626 -0.00765 0.00007 0.15377 26 A10 0.01390 -0.02993 0.00985 0.15867 27 A11 -0.01374 -0.01962 0.01480 0.18753 28 A12 -0.04439 0.20959 -0.00670 0.29504 29 A13 0.01986 -0.01910 0.00028 0.35992 30 A14 -0.00958 -0.01928 0.00011 0.36030 31 A15 0.00833 -0.03158 -0.00030 0.36049 32 A16 -0.02843 -0.11200 0.00042 0.36052 33 A17 0.03386 0.03467 0.00015 0.36059 34 A18 -0.05729 -0.16680 0.00021 0.36067 35 A19 0.01704 0.03291 0.00114 0.36088 36 A20 0.00225 0.03703 -0.00006 0.36119 37 A21 0.00304 0.07882 -0.00011 0.36370 38 A22 0.00704 0.00441 -0.00116 0.36383 39 A23 -0.02203 0.05576 -0.01113 0.43885 40 A24 0.00908 -0.02353 -0.00831 0.45156 41 A25 0.11285 0.18532 -0.02486 0.47411 42 A26 0.03576 0.00113 -0.01699 0.48476 43 A27 0.03046 0.00518 0.000001000.00000 44 A28 0.02849 -0.01202 0.000001000.00000 45 A29 0.04532 -0.10340 0.000001000.00000 46 A30 -0.13189 0.00132 0.000001000.00000 47 D1 -0.01897 0.12541 0.000001000.00000 48 D2 -0.02390 0.18660 0.000001000.00000 49 D3 0.04275 -0.21737 0.000001000.00000 50 D4 0.03782 -0.15619 0.000001000.00000 51 D5 0.05373 -0.19476 0.000001000.00000 52 D6 0.04880 -0.13357 0.000001000.00000 53 D7 -0.06212 0.04321 0.000001000.00000 54 D8 -0.05181 0.09325 0.000001000.00000 55 D9 0.12568 0.07945 0.000001000.00000 56 D10 -0.10506 -0.06992 0.000001000.00000 57 D11 -0.09475 -0.01988 0.000001000.00000 58 D12 0.08274 -0.03368 0.000001000.00000 59 D13 -0.01321 -0.12861 0.000001000.00000 60 D14 -0.00290 -0.07857 0.000001000.00000 61 D15 0.17459 -0.09237 0.000001000.00000 62 D16 0.00185 0.00505 0.000001000.00000 63 D17 0.05155 -0.15092 0.000001000.00000 64 D18 0.05872 -0.14325 0.000001000.00000 65 D19 -0.00017 0.06669 0.000001000.00000 66 D20 0.04953 -0.08928 0.000001000.00000 67 D21 0.05670 -0.08161 0.000001000.00000 68 D22 0.04075 0.04482 0.000001000.00000 69 D23 0.07741 -0.04664 0.000001000.00000 70 D24 0.00711 -0.11007 0.000001000.00000 71 D25 0.00415 0.12637 0.000001000.00000 72 D26 0.04082 0.03491 0.000001000.00000 73 D27 -0.02948 -0.02853 0.000001000.00000 74 D28 -0.03456 0.25854 0.000001000.00000 75 D29 0.00211 0.16708 0.000001000.00000 76 D30 -0.06819 0.10365 0.000001000.00000 77 D31 -0.08577 -0.22891 0.000001000.00000 78 D32 -0.10350 -0.11268 0.000001000.00000 79 D33 -0.00645 0.06561 0.000001000.00000 80 D34 -0.02419 0.18184 0.000001000.00000 81 D35 -0.05757 -0.25059 0.000001000.00000 82 D36 -0.07530 -0.13436 0.000001000.00000 83 D37 -0.03681 -0.13242 0.000001000.00000 84 D38 0.06096 -0.00634 0.000001000.00000 85 D39 -0.09080 -0.21687 0.000001000.00000 86 D40 -0.05479 -0.01159 0.000001000.00000 87 D41 0.04298 0.11449 0.000001000.00000 88 D42 -0.10878 -0.09604 0.000001000.00000 RFO step: Lambda0=6.270593413D-04 Lambda=-8.52214245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05739691 RMS(Int)= 0.00166453 Iteration 2 RMS(Cart)= 0.00182291 RMS(Int)= 0.00047173 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00047173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02929 0.00048 0.00000 0.00111 0.00111 2.03039 R2 2.03303 0.00026 0.00000 0.00104 0.00104 2.03408 R3 2.62851 -0.01307 0.00000 -0.00550 -0.00588 2.62263 R4 5.85002 0.01435 0.00000 0.07025 0.07053 5.92055 R5 2.03219 -0.00045 0.00000 -0.00095 -0.00095 2.03124 R6 2.63511 -0.01488 0.00000 -0.02631 -0.02683 2.60828 R7 2.02969 -0.00010 0.00000 -0.00189 -0.00189 2.02780 R8 2.03187 -0.00007 0.00000 0.00028 0.00028 2.03215 R9 5.93379 0.01094 0.00000 0.06405 0.06456 5.99834 R10 2.02953 0.00024 0.00000 0.00058 0.00058 2.03010 R11 2.03191 0.00045 0.00000 0.00125 0.00125 2.03316 R12 2.62506 -0.00694 0.00000 0.00109 0.00059 2.62564 R13 2.03300 -0.00066 0.00000 -0.00105 -0.00105 2.03196 R14 2.62533 -0.00561 0.00000 -0.01101 -0.01139 2.61395 R15 2.03245 0.00008 0.00000 -0.00027 -0.00027 2.03218 R16 2.03512 -0.00065 0.00000 -0.00076 -0.00076 2.03435 A1 1.97357 0.00341 0.00000 0.00161 0.00130 1.97487 A2 2.07279 0.00128 0.00000 0.01322 0.01367 2.08646 A3 1.73754 -0.00662 0.00000 -0.03063 -0.03152 1.70602 A4 2.09324 -0.00717 0.00000 -0.03493 -0.03545 2.05779 A5 2.43446 0.00179 0.00000 0.02052 0.02222 2.45668 A6 0.97310 0.01044 0.00000 0.06122 0.06052 1.03363 A7 2.08341 -0.00265 0.00000 -0.01802 -0.01776 2.06565 A8 2.09094 0.00256 0.00000 0.02442 0.02362 2.11456 A9 2.06825 -0.00093 0.00000 -0.01706 -0.01724 2.05101 A10 2.07222 0.00186 0.00000 0.02901 0.02944 2.10165 A11 2.10702 -0.00729 0.00000 -0.03699 -0.03660 2.07043 A12 0.97339 0.01123 0.00000 0.01808 0.01695 0.99034 A13 1.99587 0.00205 0.00000 0.01183 0.01154 2.00741 A14 1.67856 -0.00513 0.00000 -0.01470 -0.01419 1.66437 A15 2.44135 0.00211 0.00000 0.00165 0.00176 2.44311 A16 1.71780 -0.00513 0.00000 -0.02608 -0.02653 1.69127 A17 2.41545 0.00230 0.00000 0.00631 0.00592 2.42137 A18 0.98391 0.00927 0.00000 0.05988 0.05981 1.04372 A19 1.98282 0.00208 0.00000 -0.00681 -0.00699 1.97583 A20 2.07498 0.00098 0.00000 0.00329 0.00323 2.07821 A21 2.10447 -0.00598 0.00000 -0.00754 -0.00769 2.09677 A22 2.08564 -0.00344 0.00000 -0.01619 -0.01571 2.06992 A23 2.07315 0.00433 0.00000 0.01368 0.01258 2.08573 A24 2.07517 -0.00144 0.00000 -0.00634 -0.00611 2.06906 A25 1.00450 0.00910 0.00000 0.01456 0.01428 1.01877 A26 1.70017 -0.00535 0.00000 -0.02312 -0.02306 1.67712 A27 2.45696 0.00149 0.00000 -0.00976 -0.01003 2.44693 A28 2.04842 0.00264 0.00000 0.03748 0.03755 2.08597 A29 2.13142 -0.00785 0.00000 -0.01246 -0.01247 2.11896 A30 1.95818 0.00295 0.00000 0.00279 0.00173 1.95992 D1 2.85138 0.00025 0.00000 0.01952 0.01952 2.87090 D2 -0.59678 -0.00369 0.00000 -0.02270 -0.02307 -0.61985 D3 0.29784 0.00370 0.00000 0.05612 0.05549 0.35333 D4 3.13287 -0.00023 0.00000 0.01391 0.01290 -3.13742 D5 -2.00614 -0.00301 0.00000 0.00728 0.00677 -1.99937 D6 0.82888 -0.00695 0.00000 -0.03493 -0.03582 0.79306 D7 -1.06640 0.00481 0.00000 0.05397 0.05388 -1.01253 D8 -3.12262 -0.00012 0.00000 -0.00329 -0.00310 -3.12572 D9 0.72371 0.00162 0.00000 0.05361 0.05321 0.77693 D10 1.44647 0.00181 0.00000 0.02877 0.02881 1.47529 D11 -0.60974 -0.00312 0.00000 -0.02850 -0.02816 -0.63790 D12 -3.04659 -0.00138 0.00000 0.02841 0.02815 -3.01844 D13 -3.13296 0.00057 0.00000 0.02772 0.02811 -3.10485 D14 1.09401 -0.00437 0.00000 -0.02955 -0.02887 1.06514 D15 -1.34284 -0.00262 0.00000 0.02736 0.02744 -1.31540 D16 0.53489 0.00609 0.00000 0.03744 0.03706 0.57195 D17 -3.11651 -0.00066 0.00000 0.04964 0.05001 -3.06650 D18 -0.80941 0.00678 0.00000 0.06905 0.06885 -0.74056 D19 -2.91063 0.00189 0.00000 -0.00466 -0.00536 -2.91599 D20 -0.27884 -0.00486 0.00000 0.00754 0.00759 -0.27125 D21 2.02826 0.00257 0.00000 0.02695 0.02643 2.05469 D22 -1.03336 0.00280 0.00000 0.01730 0.01757 -1.01580 D23 1.42643 0.00103 0.00000 -0.03889 -0.03869 1.38773 D24 -3.11398 0.00000 0.00000 0.00769 0.00855 -3.10543 D25 -3.14068 -0.00012 0.00000 -0.02436 -0.02414 3.11836 D26 -0.68090 -0.00189 0.00000 -0.08055 -0.08040 -0.76130 D27 1.06188 -0.00292 0.00000 -0.03398 -0.03316 1.02872 D28 0.68961 0.00214 0.00000 -0.02409 -0.02443 0.66518 D29 -3.13379 0.00037 0.00000 -0.08028 -0.08068 3.06871 D30 -1.39102 -0.00066 0.00000 -0.03371 -0.03344 -1.42446 D31 -2.01492 -0.00272 0.00000 0.00274 0.00232 -2.01260 D32 0.79132 -0.00476 0.00000 -0.02760 -0.02795 0.76337 D33 2.86427 -0.00113 0.00000 0.00094 0.00074 2.86502 D34 -0.61267 -0.00317 0.00000 -0.02940 -0.02953 -0.64220 D35 0.26358 0.00423 0.00000 0.02571 0.02581 0.28938 D36 3.06982 0.00219 0.00000 -0.00463 -0.00447 3.06535 D37 -0.78725 0.00506 0.00000 0.06239 0.06216 -0.72508 D38 0.62598 0.00167 0.00000 0.01330 0.01278 0.63876 D39 -3.11227 -0.00137 0.00000 0.06687 0.06708 -3.04519 D40 2.02103 0.00264 0.00000 0.03029 0.03004 2.05107 D41 -2.84893 -0.00075 0.00000 -0.01879 -0.01934 -2.86827 D42 -0.30399 -0.00380 0.00000 0.03477 0.03495 -0.26904 Item Value Threshold Converged? Maximum Force 0.014883 0.000450 NO RMS Force 0.004821 0.000300 NO Maximum Displacement 0.181239 0.001800 NO RMS Displacement 0.057485 0.001200 NO Predicted change in Energy=-4.259217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472514 -0.103297 -0.472123 2 1 0 1.509316 -1.171354 -0.583110 3 1 0 2.203067 0.410068 -1.073252 4 6 0 1.142763 0.445855 0.759046 5 1 0 1.352865 1.486620 0.926513 6 6 0 0.218176 -0.159131 1.586212 7 1 0 0.121565 -1.227704 1.603181 8 1 0 -0.058898 0.337074 2.499134 9 6 0 -0.175183 0.124458 -1.550715 10 1 0 -0.106819 1.195726 -1.593084 11 1 0 0.155354 -0.357511 -2.454051 12 6 0 -1.167163 -0.458487 -0.771826 13 1 0 -1.400256 -1.496578 -0.927497 14 6 0 -1.518446 0.124544 0.432346 15 1 0 -1.530270 1.196401 0.518544 16 1 0 -2.218586 -0.346682 1.100683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074439 0.000000 3 H 1.076386 1.795112 0.000000 4 C 1.387834 2.133333 2.117273 0.000000 5 H 2.120928 3.060763 2.425051 1.074886 0.000000 6 C 2.411063 2.719852 3.366977 1.380243 2.105046 7 H 2.719603 2.590153 3.765401 2.134527 3.056392 8 H 3.371575 3.772914 4.228919 2.117481 2.405757 9 C 1.982457 2.335150 2.442461 2.678670 3.213577 10 H 2.332017 3.038916 2.494606 2.766998 2.926375 11 H 2.393235 2.448668 2.586293 3.456063 4.032749 12 C 2.680276 2.776209 3.493380 2.914990 3.608094 13 H 3.225121 2.947878 4.079275 3.617239 4.462791 14 C 3.133020 3.446425 4.024675 2.700371 3.216190 15 H 3.418676 4.007367 4.133998 2.786802 2.926283 16 H 4.019599 4.172828 4.984945 3.470374 4.018282 6 7 8 9 10 6 C 0.000000 7 H 1.073065 0.000000 8 H 1.075368 1.812134 0.000000 9 C 3.174187 3.444337 4.057093 0.000000 10 H 3.471193 4.017621 4.181606 1.074283 0.000000 11 H 4.045618 4.149639 5.006235 1.075902 1.795144 12 C 2.751203 2.809479 3.544058 1.389431 2.129605 13 H 3.275182 2.965226 4.111365 2.125315 3.060145 14 C 2.104218 2.426740 2.539107 2.395179 2.691187 15 H 2.456510 3.127504 2.612683 2.695766 2.546603 16 H 2.491730 2.550492 2.662224 3.380441 3.754326 11 12 13 14 15 11 H 0.000000 12 C 2.142225 0.000000 13 H 2.459220 1.075267 0.000000 14 C 3.371241 1.383240 2.119240 0.000000 15 H 3.753969 2.129684 3.059423 1.075382 0.000000 16 H 4.274557 2.150413 2.470918 1.076534 1.787112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815182 1.298826 0.238397 2 1 0 -0.638485 1.380385 1.295064 3 1 0 -1.056213 2.240335 -0.224284 4 6 0 -1.413121 0.153842 -0.269111 5 1 0 -1.810598 0.185131 -1.267315 6 6 0 -1.155780 -1.087761 0.276115 7 1 0 -0.958323 -1.189760 1.325913 8 1 0 -1.585511 -1.955207 -0.192163 9 6 0 1.097235 1.087924 -0.239430 10 1 0 0.937095 1.191604 -1.296638 11 1 0 1.478300 1.982361 0.221369 12 6 0 1.433832 -0.158771 0.273380 13 1 0 1.841040 -0.213715 1.267040 14 6 0 0.865175 -1.295768 -0.271799 15 1 0 0.684652 -1.342224 -1.330902 16 1 0 1.035089 -2.268663 0.156603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6233215 3.9557940 2.4467118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3300995253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962188 -0.002520 -0.007622 -0.272270 Ang= -31.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724551. 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) = -231.618826964 A.U. after 12 cycles NFock= 12 Conv=0.75D-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 -0.002529458 -0.006778420 -0.016051321 2 1 0.003041383 -0.000609628 0.004001815 3 1 -0.000537131 -0.000168040 -0.001410979 4 6 -0.009574259 -0.001092434 0.012662960 5 1 0.001375112 0.000642618 -0.000371213 6 6 0.007836513 0.003967922 -0.001892662 7 1 0.000384087 0.000430425 -0.000337286 8 1 -0.001993414 -0.001175897 0.000122279 9 6 0.021122367 0.008759783 -0.002271925 10 1 -0.004425515 0.000752741 -0.002078207 11 1 -0.004422772 -0.000178391 -0.001596421 12 6 -0.004687285 -0.002011288 0.017008923 13 1 0.000687028 -0.000493431 0.000292553 14 6 -0.010189594 0.001809485 -0.004491922 15 1 0.004297079 -0.000916048 -0.000135418 16 1 -0.000384142 -0.002939397 -0.003451178 ------------------------------------------------------------------- Cartesian Forces: Max 0.021122367 RMS 0.006017723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015191517 RMS 0.003202075 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11875 0.00913 0.01185 0.01648 0.02219 Eigenvalues --- 0.02323 0.02562 0.02769 0.03050 0.03230 Eigenvalues --- 0.04146 0.04332 0.05581 0.06791 0.07457 Eigenvalues --- 0.08778 0.08946 0.09388 0.11282 0.11913 Eigenvalues --- 0.12459 0.12838 0.14935 0.15244 0.15993 Eigenvalues --- 0.16842 0.18648 0.29647 0.35994 0.36030 Eigenvalues --- 0.36049 0.36053 0.36059 0.36067 0.36088 Eigenvalues --- 0.36121 0.36370 0.36390 0.44174 0.46330 Eigenvalues --- 0.48289 0.497561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D29 D3 A12 A18 1 0.26727 -0.25095 0.22654 -0.21273 0.20472 A6 D17 D42 D28 A25 1 0.20458 0.20235 0.20214 -0.19510 -0.18055 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00106 0.00786 0.01474 -0.11875 2 R2 0.00144 0.00608 -0.00016 0.00913 3 R3 0.01316 0.14064 -0.00050 0.01185 4 R4 -0.64801 -0.10646 -0.00142 0.01648 5 R5 -0.00011 0.00034 -0.00029 0.02219 6 R6 -0.03177 -0.10699 -0.00044 0.02323 7 R7 -0.00168 -0.00704 -0.00110 0.02562 8 R8 -0.00181 0.00248 -0.00069 0.02769 9 R9 0.59664 0.02232 0.00100 0.03050 10 R10 -0.00161 0.00800 -0.00125 0.03230 11 R11 -0.00179 0.00386 0.00322 0.04146 12 R12 -0.02678 0.15058 -0.00123 0.04332 13 R13 -0.00009 -0.00057 -0.00214 0.05581 14 R14 0.01532 -0.10522 0.00274 0.06791 15 R15 0.00119 -0.00342 -0.00057 0.07457 16 R16 0.00136 -0.00002 -0.00009 0.08778 17 A1 -0.01637 -0.03495 -0.00028 0.08946 18 A2 -0.02654 -0.02137 -0.00066 0.09388 19 A3 0.00500 0.05669 0.00350 0.11282 20 A4 0.00847 -0.10072 -0.00003 0.11913 21 A5 -0.00942 -0.00979 0.00116 0.12459 22 A6 0.06386 0.20458 0.00110 0.12838 23 A7 0.01177 -0.00969 -0.00060 0.14935 24 A8 -0.00334 0.00246 -0.00010 0.15244 25 A9 -0.01005 -0.00663 -0.00388 0.15993 26 A10 0.01445 0.05033 -0.00337 0.16842 27 A11 -0.01323 0.02560 0.01051 0.18648 28 A12 -0.04642 -0.21273 0.00165 0.29647 29 A13 0.01929 0.02707 -0.00030 0.35994 30 A14 -0.00599 0.02587 -0.00007 0.36030 31 A15 0.00567 -0.02354 0.00016 0.36049 32 A16 -0.02506 0.05288 -0.00024 0.36053 33 A17 0.03285 -0.05053 0.00000 0.36059 34 A18 -0.06096 0.20472 0.00019 0.36067 35 A19 0.01727 -0.03838 0.00036 0.36088 36 A20 0.00307 -0.02625 -0.00061 0.36121 37 A21 0.00437 -0.04623 -0.00030 0.36370 38 A22 0.00616 -0.00459 0.00060 0.36390 39 A23 -0.02529 -0.04301 -0.00073 0.44174 40 A24 0.01237 0.02618 0.01066 0.46330 41 A25 0.11693 -0.18055 -0.00303 0.48289 42 A26 0.02896 -0.01104 0.01934 0.49756 43 A27 0.03279 -0.04503 0.000001000.00000 44 A28 0.03125 0.03061 0.000001000.00000 45 A29 0.04468 0.12641 0.000001000.00000 46 A30 -0.13154 -0.01243 0.000001000.00000 47 D1 -0.01972 -0.05297 0.000001000.00000 48 D2 -0.02685 -0.09930 0.000001000.00000 49 D3 0.04428 0.22654 0.000001000.00000 50 D4 0.03715 0.18020 0.000001000.00000 51 D5 0.04811 0.17478 0.000001000.00000 52 D6 0.04097 0.12844 0.000001000.00000 53 D7 -0.06011 0.02541 0.000001000.00000 54 D8 -0.04982 -0.06307 0.000001000.00000 55 D9 0.12738 0.04731 0.000001000.00000 56 D10 -0.10578 0.04749 0.000001000.00000 57 D11 -0.09548 -0.04099 0.000001000.00000 58 D12 0.08171 0.06939 0.000001000.00000 59 D13 -0.01395 0.12302 0.000001000.00000 60 D14 -0.00365 0.03454 0.000001000.00000 61 D15 0.17354 0.14492 0.000001000.00000 62 D16 0.00031 -0.03505 0.000001000.00000 63 D17 0.05133 0.20235 0.000001000.00000 64 D18 0.05714 0.13599 0.000001000.00000 65 D19 -0.00258 -0.08162 0.000001000.00000 66 D20 0.04844 0.15578 0.000001000.00000 67 D21 0.05424 0.08942 0.000001000.00000 68 D22 0.03965 -0.01012 0.000001000.00000 69 D23 0.07696 -0.06597 0.000001000.00000 70 D24 0.00923 0.09196 0.000001000.00000 71 D25 0.00279 -0.12091 0.000001000.00000 72 D26 0.04010 -0.17676 0.000001000.00000 73 D27 -0.02763 -0.01883 0.000001000.00000 74 D28 -0.03732 -0.19510 0.000001000.00000 75 D29 -0.00001 -0.25095 0.000001000.00000 76 D30 -0.06774 -0.09302 0.000001000.00000 77 D31 -0.07984 0.16835 0.000001000.00000 78 D32 -0.09749 0.10959 0.000001000.00000 79 D33 -0.00408 -0.05529 0.000001000.00000 80 D34 -0.02174 -0.11405 0.000001000.00000 81 D35 -0.05776 0.17330 0.000001000.00000 82 D36 -0.07541 0.11454 0.000001000.00000 83 D37 -0.03239 0.13144 0.000001000.00000 84 D38 0.06671 -0.03440 0.000001000.00000 85 D39 -0.09015 0.26727 0.000001000.00000 86 D40 -0.05133 0.06631 0.000001000.00000 87 D41 0.04777 -0.09953 0.000001000.00000 88 D42 -0.10909 0.20214 0.000001000.00000 RFO step: Lambda0=1.801174670D-03 Lambda=-2.62798530D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01846997 RMS(Int)= 0.00040372 Iteration 2 RMS(Cart)= 0.00034356 RMS(Int)= 0.00022266 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00030 0.00000 0.00007 0.00007 2.03046 R2 2.03408 0.00034 0.00000 -0.00010 -0.00010 2.03398 R3 2.62263 0.01315 0.00000 0.00246 0.00250 2.62513 R4 5.92055 -0.00012 0.00000 0.00756 0.00750 5.92805 R5 2.03124 0.00083 0.00000 0.00140 0.00140 2.03264 R6 2.60828 -0.00757 0.00000 0.00634 0.00632 2.61460 R7 2.02780 -0.00047 0.00000 0.00144 0.00144 2.02923 R8 2.03215 0.00007 0.00000 0.00037 0.00037 2.03252 R9 5.99834 -0.00205 0.00000 -0.02850 -0.02846 5.96988 R10 2.03010 0.00055 0.00000 0.00045 0.00045 2.03055 R11 2.03316 0.00006 0.00000 0.00011 0.00011 2.03327 R12 2.62564 0.01519 0.00000 0.00385 0.00382 2.62947 R13 2.03196 0.00029 0.00000 0.00047 0.00047 2.03243 R14 2.61395 -0.00810 0.00000 0.00648 0.00653 2.62048 R15 2.03218 -0.00097 0.00000 -0.00107 -0.00107 2.03111 R16 2.03435 -0.00061 0.00000 -0.00082 -0.00082 2.03353 A1 1.97487 0.00074 0.00000 0.00501 0.00503 1.97990 A2 2.08646 -0.00042 0.00000 -0.00475 -0.00473 2.08173 A3 1.70602 0.00132 0.00000 0.00477 0.00462 1.71064 A4 2.05779 -0.00192 0.00000 0.00917 0.00895 2.06674 A5 2.45668 -0.00195 0.00000 -0.00968 -0.00953 2.44715 A6 1.03363 0.00252 0.00000 -0.01616 -0.01602 1.01761 A7 2.06565 -0.00085 0.00000 -0.00040 -0.00048 2.06516 A8 2.11456 -0.00080 0.00000 -0.01057 -0.01033 2.10424 A9 2.05101 0.00174 0.00000 0.00883 0.00865 2.05967 A10 2.10165 -0.00226 0.00000 -0.01968 -0.02000 2.08165 A11 2.07043 0.00534 0.00000 0.00942 0.00891 2.07934 A12 0.99034 -0.00664 0.00000 0.01303 0.01309 1.00343 A13 2.00741 -0.00156 0.00000 -0.01181 -0.01212 1.99529 A14 1.66437 0.00124 0.00000 0.00469 0.00500 1.66937 A15 2.44311 0.00122 0.00000 0.01749 0.01721 2.46033 A16 1.69127 0.00253 0.00000 0.01309 0.01270 1.70397 A17 2.42137 -0.00069 0.00000 0.01880 0.01793 2.43930 A18 1.04372 0.00152 0.00000 -0.02569 -0.02537 1.01834 A19 1.97583 -0.00026 0.00000 0.00439 0.00366 1.97949 A20 2.07821 -0.00022 0.00000 -0.00009 -0.00019 2.07802 A21 2.09677 -0.00183 0.00000 -0.01537 -0.01471 2.08207 A22 2.06992 -0.00030 0.00000 -0.00289 -0.00283 2.06709 A23 2.08573 0.00028 0.00000 0.01116 0.01090 2.09664 A24 2.06906 0.00060 0.00000 -0.00397 -0.00388 2.06519 A25 1.01877 -0.00764 0.00000 -0.00503 -0.00482 1.01396 A26 1.67712 -0.00002 0.00000 -0.00494 -0.00527 1.67184 A27 2.44693 0.00151 0.00000 0.02098 0.02070 2.46762 A28 2.08597 -0.00241 0.00000 -0.00840 -0.00856 2.07741 A29 2.11896 0.00436 0.00000 -0.02063 -0.02027 2.09869 A30 1.95992 0.00038 0.00000 0.01486 0.01421 1.97413 D1 2.87090 -0.00193 0.00000 -0.00708 -0.00718 2.86372 D2 -0.61985 -0.00128 0.00000 -0.01222 -0.01229 -0.63214 D3 0.35333 0.00053 0.00000 -0.02493 -0.02498 0.32835 D4 -3.13742 0.00118 0.00000 -0.03007 -0.03008 3.11568 D5 -1.99937 0.00182 0.00000 -0.00818 -0.00832 -2.00770 D6 0.79306 0.00247 0.00000 -0.01332 -0.01343 0.77963 D7 -1.01253 -0.00202 0.00000 -0.01600 -0.01588 -1.02841 D8 -3.12572 -0.00103 0.00000 -0.01039 -0.01027 -3.13599 D9 0.77693 -0.00393 0.00000 -0.06224 -0.06238 0.71455 D10 1.47529 -0.00089 0.00000 -0.01109 -0.01105 1.46424 D11 -0.63790 0.00011 0.00000 -0.00548 -0.00543 -0.64333 D12 -3.01844 -0.00279 0.00000 -0.05732 -0.05754 -3.07599 D13 -3.10485 -0.00026 0.00000 -0.01049 -0.01041 -3.11527 D14 1.06514 0.00074 0.00000 -0.00488 -0.00480 1.06034 D15 -1.31540 -0.00216 0.00000 -0.05672 -0.05691 -1.37231 D16 0.57195 -0.00107 0.00000 0.02537 0.02516 0.59710 D17 -3.06650 0.00192 0.00000 -0.02702 -0.02711 -3.09361 D18 -0.74056 0.00045 0.00000 -0.00790 -0.00784 -0.74840 D19 -2.91599 -0.00092 0.00000 0.01854 0.01833 -2.89766 D20 -0.27125 0.00207 0.00000 -0.03386 -0.03394 -0.30520 D21 2.05469 0.00060 0.00000 -0.01473 -0.01467 2.04002 D22 -1.01580 -0.00299 0.00000 -0.01162 -0.01178 -1.02757 D23 1.38773 0.00011 0.00000 0.04838 0.04858 1.43631 D24 -3.10543 -0.00092 0.00000 -0.00860 -0.00864 -3.11408 D25 3.11836 -0.00139 0.00000 0.02022 0.02011 3.13847 D26 -0.76130 0.00171 0.00000 0.08022 0.08046 -0.68083 D27 1.02872 0.00068 0.00000 0.02324 0.02324 1.05197 D28 0.66518 -0.00235 0.00000 0.00929 0.00920 0.67438 D29 3.06871 0.00076 0.00000 0.06929 0.06955 3.13826 D30 -1.42446 -0.00028 0.00000 0.01230 0.01233 -1.41213 D31 -2.01260 0.00223 0.00000 -0.00656 -0.00664 -2.01924 D32 0.76337 0.00410 0.00000 0.00549 0.00540 0.76877 D33 2.86502 -0.00229 0.00000 -0.00708 -0.00698 2.85804 D34 -0.64220 -0.00043 0.00000 0.00496 0.00507 -0.63713 D35 0.28938 0.00229 0.00000 0.01312 0.01319 0.30257 D36 3.06535 0.00416 0.00000 0.02516 0.02524 3.09059 D37 -0.72508 -0.00070 0.00000 -0.02019 -0.02013 -0.74522 D38 0.63876 -0.00433 0.00000 -0.02424 -0.02432 0.61444 D39 -3.04519 0.00067 0.00000 -0.04975 -0.04963 -3.09482 D40 2.05107 0.00097 0.00000 -0.00793 -0.00789 2.04318 D41 -2.86827 -0.00265 0.00000 -0.01198 -0.01207 -2.88035 D42 -0.26904 0.00235 0.00000 -0.03749 -0.03738 -0.30642 Item Value Threshold Converged? Maximum Force 0.015192 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.064740 0.001800 NO RMS Displacement 0.018521 0.001200 NO Predicted change in Energy=-4.375442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486264 -0.108914 -0.464481 2 1 0 1.528507 -1.178193 -0.561174 3 1 0 2.207438 0.405125 -1.076174 4 6 0 1.139976 0.449309 0.759541 5 1 0 1.349279 1.491700 0.922577 6 6 0 0.195156 -0.157854 1.567611 7 1 0 0.128562 -1.229494 1.583481 8 1 0 -0.088222 0.317301 2.489978 9 6 0 -0.175789 0.130464 -1.556383 10 1 0 -0.117096 1.202101 -1.608724 11 1 0 0.121095 -0.359038 -2.467395 12 6 0 -1.152108 -0.454692 -0.756046 13 1 0 -1.381586 -1.494691 -0.905981 14 6 0 -1.504632 0.129507 0.451168 15 1 0 -1.508668 1.201397 0.530334 16 1 0 -2.228176 -0.344026 1.091668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074474 0.000000 3 H 1.076335 1.798073 0.000000 4 C 1.389157 2.131668 2.123977 0.000000 5 H 2.122418 3.059734 2.431479 1.075624 0.000000 6 C 2.408060 2.711207 3.369841 1.383586 2.114024 7 H 2.700593 2.561645 3.750663 2.126080 3.054806 8 H 3.374832 3.762957 4.242076 2.126102 2.429479 9 C 2.002991 2.368048 2.446592 2.682612 3.213105 10 H 2.366181 3.077527 2.514406 2.784889 2.939662 11 H 2.436783 2.507091 2.621501 3.479175 4.052848 12 C 2.676860 2.783367 3.482574 2.892728 3.586525 13 H 3.215566 2.947492 4.064402 3.593241 4.440696 14 C 3.136991 3.454685 4.023457 2.681664 3.197281 15 H 3.417043 4.009772 4.126059 2.762877 2.899309 16 H 4.034096 4.188125 4.993539 3.476224 4.024508 6 7 8 9 10 6 C 0.000000 7 H 1.073825 0.000000 8 H 1.075563 1.805909 0.000000 9 C 3.159125 3.435238 4.051619 0.000000 10 H 3.469306 4.020345 4.193217 1.074519 0.000000 11 H 4.040697 4.143349 5.007674 1.075962 1.797555 12 C 2.702335 2.777377 3.502071 1.391454 2.131496 13 H 3.223648 2.923747 4.060621 2.125582 3.060306 14 C 2.053850 2.407558 2.489624 2.407506 2.705341 15 H 2.413819 3.114301 2.576722 2.697750 2.551871 16 H 2.476634 2.565180 2.640459 3.383726 3.760224 11 12 13 14 15 11 H 0.000000 12 C 2.135160 0.000000 13 H 2.446584 1.075518 0.000000 14 C 3.376340 1.386697 2.120145 0.000000 15 H 3.751994 2.127097 3.057457 1.074817 0.000000 16 H 4.264531 2.141078 2.455880 1.076099 1.794747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868405 1.275332 0.243801 2 1 0 -0.709528 1.355656 1.303423 3 1 0 -1.124444 2.210828 -0.222878 4 6 0 -1.412450 0.107111 -0.274881 5 1 0 -1.805396 0.127697 -1.275949 6 6 0 -1.089329 -1.122416 0.271165 7 1 0 -0.913507 -1.197738 1.327817 8 1 0 -1.488511 -2.015340 -0.176246 9 6 0 1.068691 1.126603 -0.243549 10 1 0 0.921278 1.225928 -1.303263 11 1 0 1.452163 2.018518 0.220275 12 6 0 1.418453 -0.115630 0.276709 13 1 0 1.818919 -0.158871 1.273953 14 6 0 0.886301 -1.273844 -0.269443 15 1 0 0.707856 -1.316877 -1.328469 16 1 0 1.121604 -2.232734 0.158520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6047586 4.0051255 2.4635685 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6179425801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.000249 0.000782 -0.016071 Ang= 1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724581. 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) = -231.619282265 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.000515617 -0.002404711 -0.008193532 2 1 0.001042873 -0.000125109 0.001893284 3 1 -0.000017172 -0.000273502 -0.000451593 4 6 -0.003650464 0.000119318 0.004533493 5 1 0.000603431 0.000091825 -0.000195191 6 6 0.003235163 0.000480349 0.000348509 7 1 -0.000133968 0.000235113 0.000170479 8 1 -0.000905039 -0.000186535 -0.000084770 9 6 0.008108504 0.002982467 0.000541555 10 1 -0.002041516 0.000115424 -0.000427092 11 1 -0.001342409 -0.000268967 -0.000387344 12 6 -0.002231903 0.000343172 0.006718144 13 1 0.000375668 -0.000217392 -0.000029230 14 6 -0.004235812 0.001353649 -0.002972057 15 1 0.001380304 -0.000484253 -0.000138753 16 1 0.000327957 -0.001760850 -0.001325900 ------------------------------------------------------------------- Cartesian Forces: Max 0.008193532 RMS 0.002465230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006185280 RMS 0.001380683 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10226 0.00728 0.01096 0.01643 0.02193 Eigenvalues --- 0.02292 0.02460 0.02784 0.03096 0.03178 Eigenvalues --- 0.03669 0.04254 0.05300 0.06386 0.07524 Eigenvalues --- 0.08854 0.09014 0.09441 0.11229 0.11908 Eigenvalues --- 0.12491 0.12905 0.14979 0.15242 0.15915 Eigenvalues --- 0.16467 0.18969 0.29735 0.35995 0.36030 Eigenvalues --- 0.36050 0.36055 0.36059 0.36067 0.36087 Eigenvalues --- 0.36120 0.36370 0.36391 0.44156 0.46118 Eigenvalues --- 0.47726 0.507341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 D35 D28 A6 1 0.24700 0.24549 0.23210 -0.22902 0.21851 D17 D29 A18 D5 A25 1 0.21180 -0.20924 0.19924 0.19005 -0.18959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00105 0.00880 0.00769 -0.10226 2 R2 0.00143 0.00648 -0.00090 0.00728 3 R3 0.01399 0.14270 0.00037 0.01096 4 R4 -0.65027 -0.06506 -0.00071 0.01643 5 R5 -0.00007 0.00154 0.00026 0.02193 6 R6 -0.03082 -0.09467 -0.00019 0.02292 7 R7 -0.00165 -0.00532 -0.00027 0.02460 8 R8 -0.00182 0.00375 0.00015 0.02784 9 R9 0.59630 0.00936 0.00028 0.03096 10 R10 -0.00161 0.00926 -0.00052 0.03178 11 R11 -0.00179 0.00475 -0.00149 0.03669 12 R12 -0.02843 0.15330 -0.00014 0.04254 13 R13 -0.00008 0.00014 -0.00105 0.05300 14 R14 0.01521 -0.08850 0.00103 0.06386 15 R15 0.00115 -0.00420 0.00000 0.07524 16 R16 0.00134 0.00014 0.00019 0.08854 17 A1 -0.01635 -0.03853 0.00038 0.09014 18 A2 -0.02650 -0.02203 -0.00011 0.09441 19 A3 0.00592 0.05687 -0.00111 0.11229 20 A4 0.00997 -0.09871 0.00023 0.11908 21 A5 -0.01022 -0.01021 -0.00027 0.12491 22 A6 0.06292 0.21851 -0.00046 0.12905 23 A7 0.01241 -0.01921 -0.00009 0.14979 24 A8 -0.00462 -0.00419 0.00031 0.15242 25 A9 -0.00956 -0.00988 -0.00006 0.15915 26 A10 0.01454 0.04606 0.00229 0.16467 27 A11 -0.01197 0.00881 0.00478 0.18969 28 A12 -0.04594 -0.18954 0.00084 0.29735 29 A13 0.01951 0.01887 -0.00025 0.35995 30 A14 -0.00726 0.03293 0.00002 0.36030 31 A15 0.00655 0.00635 0.00002 0.36050 32 A16 -0.02485 0.06644 -0.00025 0.36055 33 A17 0.03178 -0.00540 0.00006 0.36059 34 A18 -0.06125 0.19924 0.00000 0.36067 35 A19 0.01634 -0.04699 0.00010 0.36087 36 A20 0.00337 -0.02958 -0.00026 0.36120 37 A21 0.00581 -0.07741 -0.00001 0.36370 38 A22 0.00510 -0.01692 0.00015 0.36391 39 A23 -0.02277 -0.02039 -0.00016 0.44156 40 A24 0.01113 0.01323 0.00279 0.46118 41 A25 0.11476 -0.18959 -0.00299 0.47726 42 A26 0.02941 -0.03258 0.00739 0.50734 43 A27 0.03548 -0.02470 0.000001000.00000 44 A28 0.03115 0.06096 0.000001000.00000 45 A29 0.04168 0.08340 0.000001000.00000 46 A30 -0.12924 0.01565 0.000001000.00000 47 D1 -0.01993 -0.04825 0.000001000.00000 48 D2 -0.02736 -0.15531 0.000001000.00000 49 D3 0.04340 0.24549 0.000001000.00000 50 D4 0.03596 0.13843 0.000001000.00000 51 D5 0.04899 0.19005 0.000001000.00000 52 D6 0.04155 0.08299 0.000001000.00000 53 D7 -0.06153 0.04025 0.000001000.00000 54 D8 -0.05055 -0.10269 0.000001000.00000 55 D9 0.12617 -0.03189 0.000001000.00000 56 D10 -0.10639 0.05295 0.000001000.00000 57 D11 -0.09540 -0.08999 0.000001000.00000 58 D12 0.08132 -0.01918 0.000001000.00000 59 D13 -0.01440 0.14349 0.000001000.00000 60 D14 -0.00341 0.00055 0.000001000.00000 61 D15 0.17331 0.07136 0.000001000.00000 62 D16 0.00214 0.05971 0.000001000.00000 63 D17 0.05192 0.21180 0.000001000.00000 64 D18 0.05671 0.18670 0.000001000.00000 65 D19 -0.00093 -0.04887 0.000001000.00000 66 D20 0.04885 0.10322 0.000001000.00000 67 D21 0.05364 0.07812 0.000001000.00000 68 D22 0.03854 -0.02072 0.000001000.00000 69 D23 0.07836 -0.00093 0.000001000.00000 70 D24 0.00683 0.09549 0.000001000.00000 71 D25 0.00339 -0.10567 0.000001000.00000 72 D26 0.04321 -0.08589 0.000001000.00000 73 D27 -0.02832 0.01053 0.000001000.00000 74 D28 -0.03775 -0.22902 0.000001000.00000 75 D29 0.00207 -0.20924 0.000001000.00000 76 D30 -0.06946 -0.11281 0.000001000.00000 77 D31 -0.08080 0.17553 0.000001000.00000 78 D32 -0.09898 0.10264 0.000001000.00000 79 D33 -0.00403 -0.06809 0.000001000.00000 80 D34 -0.02221 -0.14098 0.000001000.00000 81 D35 -0.05658 0.23210 0.000001000.00000 82 D36 -0.07476 0.15921 0.000001000.00000 83 D37 -0.03266 0.15368 0.000001000.00000 84 D38 0.06456 -0.06994 0.000001000.00000 85 D39 -0.08612 0.24700 0.000001000.00000 86 D40 -0.05201 0.07487 0.000001000.00000 87 D41 0.04521 -0.14875 0.000001000.00000 88 D42 -0.10547 0.16819 0.000001000.00000 RFO step: Lambda0=5.744116185D-04 Lambda=-5.74850172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01457050 RMS(Int)= 0.00017211 Iteration 2 RMS(Cart)= 0.00017356 RMS(Int)= 0.00008531 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00000 0.00000 -0.00067 -0.00067 2.02979 R2 2.03398 0.00011 0.00000 -0.00024 -0.00024 2.03373 R3 2.62513 0.00619 0.00000 0.00050 0.00056 2.62568 R4 5.92805 0.00039 0.00000 0.02160 0.02158 5.94963 R5 2.03264 0.00018 0.00000 0.00027 0.00027 2.03290 R6 2.61460 -0.00151 0.00000 0.01237 0.01236 2.62696 R7 2.02923 -0.00022 0.00000 0.00060 0.00060 2.02983 R8 2.03252 0.00008 0.00000 0.00047 0.00047 2.03299 R9 5.96988 -0.00125 0.00000 -0.02814 -0.02816 5.94172 R10 2.03055 0.00002 0.00000 -0.00074 -0.00074 2.02980 R11 2.03327 0.00008 0.00000 0.00018 0.00018 2.03345 R12 2.62947 0.00463 0.00000 -0.00712 -0.00713 2.62234 R13 2.03243 0.00013 0.00000 0.00048 0.00048 2.03292 R14 2.62048 -0.00463 0.00000 0.00262 0.00268 2.62316 R15 2.03111 -0.00050 0.00000 -0.00127 -0.00127 2.02984 R16 2.03353 -0.00023 0.00000 -0.00039 -0.00039 2.03315 A1 1.97990 0.00044 0.00000 0.00482 0.00482 1.98472 A2 2.08173 -0.00039 0.00000 -0.00770 -0.00780 2.07393 A3 1.71064 0.00041 0.00000 -0.00724 -0.00736 1.70328 A4 2.06674 -0.00087 0.00000 0.01295 0.01284 2.07959 A5 2.44715 -0.00082 0.00000 0.00080 0.00089 2.44804 A6 1.01761 0.00138 0.00000 -0.01426 -0.01413 1.00348 A7 2.06516 -0.00071 0.00000 -0.00193 -0.00197 2.06319 A8 2.10424 0.00009 0.00000 -0.00316 -0.00303 2.10121 A9 2.05967 0.00070 0.00000 0.00722 0.00712 2.06679 A10 2.08165 -0.00080 0.00000 -0.00834 -0.00843 2.07322 A11 2.07934 0.00261 0.00000 0.00883 0.00882 2.08816 A12 1.00343 -0.00340 0.00000 0.00601 0.00598 1.00941 A13 1.99529 -0.00086 0.00000 -0.01065 -0.01069 1.98460 A14 1.66937 0.00077 0.00000 0.01001 0.01017 1.67954 A15 2.46033 0.00048 0.00000 0.00065 0.00052 2.46085 A16 1.70397 0.00075 0.00000 -0.00698 -0.00698 1.69699 A17 2.43930 -0.00079 0.00000 0.01082 0.01064 2.44993 A18 1.01834 0.00145 0.00000 -0.00844 -0.00835 1.00999 A19 1.97949 0.00038 0.00000 0.00835 0.00827 1.98775 A20 2.07802 -0.00013 0.00000 0.00124 0.00113 2.07915 A21 2.08207 -0.00130 0.00000 -0.01033 -0.01013 2.07194 A22 2.06709 -0.00033 0.00000 -0.00506 -0.00504 2.06206 A23 2.09664 -0.00023 0.00000 0.00676 0.00670 2.10334 A24 2.06519 0.00066 0.00000 -0.00083 -0.00080 2.06439 A25 1.01396 -0.00348 0.00000 -0.00002 0.00011 1.01407 A26 1.67184 0.00012 0.00000 0.01264 0.01252 1.68436 A27 2.46762 0.00039 0.00000 0.00135 0.00113 2.46876 A28 2.07741 -0.00090 0.00000 -0.00729 -0.00745 2.06996 A29 2.09869 0.00191 0.00000 -0.01873 -0.01883 2.07986 A30 1.97413 0.00020 0.00000 0.00913 0.00873 1.98285 D1 2.86372 -0.00079 0.00000 -0.00405 -0.00413 2.85959 D2 -0.63214 -0.00036 0.00000 0.00415 0.00404 -0.62809 D3 0.32835 0.00050 0.00000 -0.02347 -0.02348 0.30487 D4 3.11568 0.00092 0.00000 -0.01527 -0.01530 3.10038 D5 -2.00770 0.00096 0.00000 -0.01782 -0.01787 -2.02556 D6 0.77963 0.00138 0.00000 -0.00963 -0.00969 0.76994 D7 -1.02841 -0.00076 0.00000 -0.02887 -0.02880 -1.05721 D8 -3.13599 -0.00048 0.00000 -0.01170 -0.01159 3.13561 D9 0.71455 -0.00181 0.00000 -0.06045 -0.06043 0.65412 D10 1.46424 -0.00030 0.00000 -0.03158 -0.03160 1.43264 D11 -0.64333 -0.00002 0.00000 -0.01441 -0.01439 -0.65772 D12 -3.07599 -0.00135 0.00000 -0.06316 -0.06322 -3.13921 D13 -3.11527 0.00021 0.00000 -0.02694 -0.02699 3.14093 D14 1.06034 0.00050 0.00000 -0.00977 -0.00978 1.05057 D15 -1.37231 -0.00084 0.00000 -0.05853 -0.05861 -1.43092 D16 0.59710 -0.00049 0.00000 0.00763 0.00755 0.60465 D17 -3.09361 0.00113 0.00000 -0.01577 -0.01582 -3.10944 D18 -0.74840 0.00027 0.00000 -0.01711 -0.01714 -0.76554 D19 -2.89766 -0.00034 0.00000 0.01401 0.01393 -2.88373 D20 -0.30520 0.00127 0.00000 -0.00940 -0.00944 -0.31463 D21 2.04002 0.00041 0.00000 -0.01074 -0.01075 2.02927 D22 -1.02757 -0.00126 0.00000 -0.00320 -0.00315 -1.03072 D23 1.43631 -0.00020 0.00000 0.01979 0.01987 1.45618 D24 -3.11408 -0.00035 0.00000 -0.01075 -0.01070 -3.12478 D25 3.13847 -0.00069 0.00000 0.01544 0.01544 -3.12927 D26 -0.68083 0.00038 0.00000 0.03842 0.03846 -0.64237 D27 1.05197 0.00022 0.00000 0.00789 0.00789 1.05986 D28 0.67438 -0.00112 0.00000 0.01811 0.01811 0.69248 D29 3.13826 -0.00005 0.00000 0.04110 0.04112 -3.10380 D30 -1.41213 -0.00020 0.00000 0.01057 0.01056 -1.40157 D31 -2.01924 0.00132 0.00000 -0.01208 -0.01207 -2.03131 D32 0.76877 0.00177 0.00000 -0.00956 -0.00953 0.75924 D33 2.85804 -0.00075 0.00000 0.00385 0.00385 2.86188 D34 -0.63713 -0.00030 0.00000 0.00637 0.00638 -0.63075 D35 0.30257 0.00107 0.00000 0.00249 0.00251 0.30508 D36 3.09059 0.00152 0.00000 0.00500 0.00504 3.09564 D37 -0.74522 0.00032 0.00000 -0.00815 -0.00813 -0.75335 D38 0.61444 -0.00127 0.00000 0.01467 0.01458 0.62902 D39 -3.09482 0.00114 0.00000 -0.01536 -0.01535 -3.11016 D40 2.04318 0.00058 0.00000 -0.00648 -0.00643 2.03675 D41 -2.88035 -0.00102 0.00000 0.01634 0.01628 -2.86407 D42 -0.30642 0.00140 0.00000 -0.01369 -0.01365 -0.32007 Item Value Threshold Converged? Maximum Force 0.006185 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.044718 0.001800 NO RMS Displacement 0.014563 0.001200 NO Predicted change in Energy=-3.648197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503550 -0.117205 -0.461314 2 1 0 1.542081 -1.187855 -0.538453 3 1 0 2.220338 0.387811 -1.085327 4 6 0 1.140900 0.454448 0.752058 5 1 0 1.354894 1.497256 0.907074 6 6 0 0.181376 -0.150574 1.555625 7 1 0 0.128514 -1.223141 1.579772 8 1 0 -0.111886 0.317871 2.478626 9 6 0 -0.180559 0.138979 -1.554248 10 1 0 -0.116962 1.210303 -1.598580 11 1 0 0.097573 -0.352360 -2.470287 12 6 0 -1.147514 -0.447548 -0.750105 13 1 0 -1.376990 -1.486609 -0.908168 14 6 0 -1.495583 0.125337 0.465428 15 1 0 -1.512820 1.196550 0.542814 16 1 0 -2.226910 -0.363264 1.085087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074116 0.000000 3 H 1.076206 1.800508 0.000000 4 C 1.389452 2.126858 2.132044 0.000000 5 H 2.121573 3.055227 2.439165 1.075767 0.000000 6 C 2.411908 2.704188 3.379623 1.390127 2.124407 7 H 2.698120 2.546821 3.751486 2.127049 3.058936 8 H 3.382628 3.755740 4.259803 2.137559 2.451972 9 C 2.023946 2.399962 2.458884 2.676719 3.203223 10 H 2.383634 3.102814 2.530394 2.771108 2.920104 11 H 2.463339 2.552770 2.640474 3.481807 4.050741 12 C 2.687130 2.797637 3.486062 2.882175 3.576388 13 H 3.220629 2.957519 4.060247 3.586617 4.434156 14 C 3.148408 3.458273 4.035071 2.672360 3.194124 15 H 3.439871 4.023300 4.152273 2.763463 2.906353 16 H 4.045767 4.185825 5.005280 3.481624 4.040117 6 7 8 9 10 6 C 0.000000 7 H 1.074141 0.000000 8 H 1.075813 1.800124 0.000000 9 C 3.144224 3.431177 4.037424 0.000000 10 H 3.448188 4.010465 4.173736 1.074125 0.000000 11 H 4.031836 4.142727 4.998482 1.076057 1.802169 12 C 2.677786 2.767331 3.476075 1.387682 2.128477 13 H 3.206832 2.919898 4.040669 2.119293 3.055760 14 C 2.019121 2.387016 2.450439 2.410096 2.708851 15 H 2.389734 3.102284 2.545990 2.700193 2.556203 16 H 2.463024 2.555802 2.622828 3.377261 3.758998 11 12 13 14 15 11 H 0.000000 12 C 2.125636 0.000000 13 H 2.429211 1.075774 0.000000 14 C 3.374131 1.388117 2.121132 0.000000 15 H 3.751168 2.123239 3.053382 1.074143 0.000000 16 H 4.247825 2.130758 2.440765 1.075894 1.799168 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 -1.019261 1.176554 0.253303 2 1 0 -0.878424 1.256483 1.315142 3 1 0 -1.366485 2.085320 -0.206914 4 6 0 -1.411019 -0.044989 -0.280489 5 1 0 -1.802483 -0.060091 -1.282388 6 6 0 -0.938643 -1.233986 0.263205 7 1 0 -0.772561 -1.288124 1.323047 8 1 0 -1.226109 -2.172072 -0.178079 9 6 0 0.940015 1.234303 -0.250937 10 1 0 0.775438 1.311256 -1.309585 11 1 0 1.239548 2.158439 0.211827 12 6 0 1.416079 0.041048 0.273629 13 1 0 1.821759 0.050713 1.269932 14 6 0 1.010703 -1.174741 -0.259660 15 1 0 0.851637 -1.243791 -1.319713 16 1 0 1.370441 -2.087267 0.182418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957278 4.0278075 2.4700379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7489743237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998449 0.000380 0.000377 -0.055679 Ang= 6.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619253313 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000104264 -0.000132129 0.000781077 2 1 -0.000596443 -0.000132460 -0.000246956 3 1 -0.000166093 0.000163233 0.000312148 4 6 0.000693264 -0.000871366 0.000475316 5 1 -0.000412543 0.000049362 0.000142839 6 6 -0.001417042 -0.000326448 -0.001327980 7 1 0.000625387 -0.000126286 0.000368239 8 1 0.000894899 0.000637018 -0.000100291 9 6 0.000582821 0.000376670 -0.001514163 10 1 -0.000483863 -0.000030909 -0.000142369 11 1 0.000354539 0.000398905 -0.000150089 12 6 0.000519445 -0.001385953 -0.000178425 13 1 0.000153758 -0.000152504 0.000223584 14 6 -0.000937005 0.001861496 0.000900992 15 1 -0.000015117 0.000196324 0.000282676 16 1 0.000308255 -0.000524952 0.000173402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861496 RMS 0.000643093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048548 RMS 0.000415737 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09489 0.00287 0.01290 0.01840 0.02090 Eigenvalues --- 0.02272 0.02364 0.02835 0.02970 0.03108 Eigenvalues --- 0.03852 0.04262 0.05346 0.06114 0.07561 Eigenvalues --- 0.08893 0.09065 0.09495 0.11319 0.11910 Eigenvalues --- 0.12506 0.12937 0.15012 0.15267 0.15968 Eigenvalues --- 0.17041 0.18567 0.29711 0.35995 0.36030 Eigenvalues --- 0.36050 0.36055 0.36059 0.36068 0.36089 Eigenvalues --- 0.36120 0.36371 0.36391 0.44117 0.46035 Eigenvalues --- 0.48031 0.505481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 D17 A6 D29 1 0.25578 0.25095 0.23962 0.21973 -0.21260 D42 A18 A12 D5 D35 1 0.21259 0.21129 -0.20386 0.19270 0.19088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00102 0.00726 -0.00032 -0.09489 2 R2 0.00142 0.00644 -0.00064 0.00287 3 R3 0.01525 0.13499 0.00037 0.01290 4 R4 -0.65285 -0.05490 -0.00023 0.01840 5 R5 -0.00007 0.00096 0.00058 0.02090 6 R6 -0.03031 -0.09982 -0.00025 0.02272 7 R7 -0.00165 -0.00644 -0.00022 0.02364 8 R8 -0.00182 0.00237 -0.00051 0.02835 9 R9 0.59612 0.04423 -0.00036 0.02970 10 R10 -0.00165 0.00851 -0.00006 0.03108 11 R11 -0.00180 0.00319 -0.00069 0.03852 12 R12 -0.02972 0.14182 0.00021 0.04262 13 R13 -0.00007 -0.00147 0.00012 0.05346 14 R14 0.01458 -0.10215 0.00059 0.06114 15 R15 0.00110 -0.00471 0.00056 0.07561 16 R16 0.00132 -0.00079 0.00059 0.08893 17 A1 -0.01624 -0.03907 0.00026 0.09065 18 A2 -0.02596 -0.01390 0.00003 0.09495 19 A3 0.00598 0.03805 0.00053 0.11319 20 A4 0.01077 -0.08603 -0.00023 0.11910 21 A5 -0.01045 -0.00654 0.00010 0.12506 22 A6 0.06213 0.21973 0.00022 0.12937 23 A7 0.01238 -0.01385 -0.00028 0.15012 24 A8 -0.00548 -0.00273 -0.00003 0.15267 25 A9 -0.00867 -0.00754 -0.00092 0.15968 26 A10 0.01432 0.06127 -0.00146 0.17041 27 A11 -0.01139 0.02301 -0.00056 0.18567 28 A12 -0.04571 -0.20386 -0.00032 0.29711 29 A13 0.01962 0.02875 0.00018 0.35995 30 A14 -0.00778 0.02775 0.00011 0.36030 31 A15 0.00699 -0.02596 -0.00004 0.36050 32 A16 -0.02420 0.03550 0.00021 0.36055 33 A17 0.03098 -0.00820 0.00006 0.36059 34 A18 -0.06199 0.21129 -0.00015 0.36068 35 A19 0.01599 -0.04363 -0.00019 0.36089 36 A20 0.00326 -0.01602 0.00007 0.36120 37 A21 0.00661 -0.06951 0.00007 0.36371 38 A22 0.00407 -0.00821 0.00003 0.36391 39 A23 -0.02159 -0.02481 -0.00066 0.44117 40 A24 0.01084 0.01988 0.00170 0.46035 41 A25 0.11402 -0.18887 0.00208 0.48031 42 A26 0.03114 -0.04255 -0.00063 0.50548 43 A27 0.03610 -0.03502 0.000001000.00000 44 A28 0.03002 0.06512 0.000001000.00000 45 A29 0.04032 0.10465 0.000001000.00000 46 A30 -0.12799 0.01689 0.000001000.00000 47 D1 -0.02035 -0.01663 0.000001000.00000 48 D2 -0.02765 -0.09568 0.000001000.00000 49 D3 0.04264 0.25095 0.000001000.00000 50 D4 0.03534 0.17190 0.000001000.00000 51 D5 0.04871 0.19270 0.000001000.00000 52 D6 0.04141 0.11365 0.000001000.00000 53 D7 -0.06184 0.04497 0.000001000.00000 54 D8 -0.05193 -0.10327 0.000001000.00000 55 D9 0.12356 0.01245 0.000001000.00000 56 D10 -0.10637 0.02226 0.000001000.00000 57 D11 -0.09646 -0.12598 0.000001000.00000 58 D12 0.07902 -0.01026 0.000001000.00000 59 D13 -0.01380 0.13214 0.000001000.00000 60 D14 -0.00389 -0.01610 0.000001000.00000 61 D15 0.17160 0.09962 0.000001000.00000 62 D16 0.00353 0.01557 0.000001000.00000 63 D17 0.05269 0.23962 0.000001000.00000 64 D18 0.05643 0.16417 0.000001000.00000 65 D19 0.00030 -0.06486 0.000001000.00000 66 D20 0.04947 0.15918 0.000001000.00000 67 D21 0.05321 0.08373 0.000001000.00000 68 D22 0.03729 0.01468 0.000001000.00000 69 D23 0.07843 -0.02720 0.000001000.00000 70 D24 0.00421 0.10266 0.000001000.00000 71 D25 0.00387 -0.08972 0.000001000.00000 72 D26 0.04502 -0.13160 0.000001000.00000 73 D27 -0.02920 -0.00174 0.000001000.00000 74 D28 -0.03732 -0.17072 0.000001000.00000 75 D29 0.00382 -0.21260 0.000001000.00000 76 D30 -0.07040 -0.08274 0.000001000.00000 77 D31 -0.08108 0.14371 0.000001000.00000 78 D32 -0.09998 0.10611 0.000001000.00000 79 D33 -0.00344 -0.06048 0.000001000.00000 80 D34 -0.02234 -0.09808 0.000001000.00000 81 D35 -0.05614 0.19088 0.000001000.00000 82 D36 -0.07503 0.15328 0.000001000.00000 83 D37 -0.03235 0.14895 0.000001000.00000 84 D38 0.06458 -0.08407 0.000001000.00000 85 D39 -0.08132 0.25578 0.000001000.00000 86 D40 -0.05262 0.10576 0.000001000.00000 87 D41 0.04432 -0.12726 0.000001000.00000 88 D42 -0.10158 0.21259 0.000001000.00000 RFO step: Lambda0=1.067346246D-06 Lambda=-2.49205867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515488 RMS(Int)= 0.00046429 Iteration 2 RMS(Cart)= 0.00048226 RMS(Int)= 0.00017231 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 0.00013 0.00000 0.00102 0.00102 2.03081 R2 2.03373 -0.00022 0.00000 -0.00062 -0.00062 2.03311 R3 2.62568 -0.00085 0.00000 -0.00185 -0.00169 2.62400 R4 5.94963 -0.00036 0.00000 -0.00861 -0.00862 5.94101 R5 2.03290 -0.00001 0.00000 0.00049 0.00049 2.03340 R6 2.62696 -0.00118 0.00000 0.00331 0.00341 2.63037 R7 2.02983 0.00010 0.00000 0.00013 0.00013 2.02996 R8 2.03299 -0.00005 0.00000 0.00028 0.00028 2.03327 R9 5.94172 0.00030 0.00000 0.01069 0.01046 5.95219 R10 2.02980 -0.00005 0.00000 0.00030 0.00030 2.03010 R11 2.03345 0.00004 0.00000 0.00029 0.00029 2.03375 R12 2.62234 0.00126 0.00000 0.00375 0.00386 2.62620 R13 2.03292 0.00008 0.00000 0.00130 0.00130 2.03421 R14 2.62316 0.00205 0.00000 0.01308 0.01324 2.63641 R15 2.02984 0.00022 0.00000 0.00016 0.00016 2.02999 R16 2.03315 0.00013 0.00000 0.00089 0.00089 2.03403 A1 1.98472 0.00015 0.00000 -0.00210 -0.00213 1.98260 A2 2.07393 -0.00001 0.00000 0.00070 0.00062 2.07455 A3 1.70328 -0.00019 0.00000 -0.02651 -0.02659 1.67669 A4 2.07959 0.00009 0.00000 0.01332 0.01303 2.09261 A5 2.44804 0.00003 0.00000 0.01282 0.01262 2.46066 A6 1.00348 -0.00027 0.00000 0.00571 0.00586 1.00934 A7 2.06319 0.00050 0.00000 0.00096 0.00085 2.06404 A8 2.10121 -0.00053 0.00000 -0.00397 -0.00380 2.09741 A9 2.06679 -0.00006 0.00000 -0.00006 -0.00016 2.06662 A10 2.07322 -0.00008 0.00000 -0.01027 -0.01056 2.06267 A11 2.08816 -0.00046 0.00000 -0.01301 -0.01323 2.07493 A12 1.00941 0.00046 0.00000 -0.00391 -0.00406 1.00535 A13 1.98460 0.00017 0.00000 0.00088 0.00040 1.98500 A14 1.67954 0.00010 0.00000 0.03615 0.03622 1.71575 A15 2.46085 -0.00009 0.00000 -0.01313 -0.01332 2.44753 A16 1.69699 0.00044 0.00000 -0.01109 -0.01123 1.68576 A17 2.44993 0.00002 0.00000 0.02356 0.02349 2.47342 A18 1.00999 -0.00082 0.00000 -0.00879 -0.00861 1.00138 A19 1.98775 -0.00030 0.00000 -0.00129 -0.00135 1.98641 A20 2.07915 -0.00021 0.00000 -0.00797 -0.00809 2.07106 A21 2.07194 0.00063 0.00000 0.00397 0.00406 2.07599 A22 2.06206 0.00005 0.00000 -0.00219 -0.00231 2.05975 A23 2.10334 0.00023 0.00000 0.00901 0.00924 2.11258 A24 2.06439 -0.00021 0.00000 -0.00225 -0.00244 2.06195 A25 1.01407 -0.00011 0.00000 -0.01433 -0.01453 0.99954 A26 1.68436 0.00053 0.00000 0.02890 0.02900 1.71336 A27 2.46876 -0.00072 0.00000 -0.02086 -0.02143 2.44733 A28 2.06996 0.00041 0.00000 0.01703 0.01712 2.08708 A29 2.07986 -0.00024 0.00000 -0.02258 -0.02317 2.05669 A30 1.98285 0.00007 0.00000 0.00602 0.00629 1.98914 D1 2.85959 0.00052 0.00000 0.02674 0.02668 2.88627 D2 -0.62809 0.00021 0.00000 0.01688 0.01684 -0.61125 D3 0.30487 0.00004 0.00000 0.00558 0.00569 0.31056 D4 3.10038 -0.00027 0.00000 -0.00428 -0.00415 3.09623 D5 -2.02556 0.00009 0.00000 -0.00605 -0.00611 -2.03167 D6 0.76994 -0.00022 0.00000 -0.01592 -0.01595 0.75400 D7 -1.05721 0.00027 0.00000 -0.00641 -0.00653 -1.06374 D8 3.13561 0.00010 0.00000 -0.01122 -0.01123 3.12438 D9 0.65412 0.00006 0.00000 -0.05154 -0.05130 0.60282 D10 1.43264 0.00026 0.00000 -0.04558 -0.04581 1.38684 D11 -0.65772 0.00009 0.00000 -0.05039 -0.05051 -0.70823 D12 -3.13921 0.00006 0.00000 -0.09071 -0.09058 3.05340 D13 3.14093 0.00011 0.00000 -0.02347 -0.02354 3.11739 D14 1.05057 -0.00006 0.00000 -0.02828 -0.02824 1.02233 D15 -1.43092 -0.00010 0.00000 -0.06860 -0.06831 -1.49923 D16 0.60465 0.00062 0.00000 0.05080 0.05060 0.65525 D17 -3.10944 -0.00003 0.00000 0.00852 0.00856 -3.10088 D18 -0.76554 0.00010 0.00000 -0.00367 -0.00358 -0.76912 D19 -2.88373 0.00042 0.00000 0.04111 0.04094 -2.84279 D20 -0.31463 -0.00023 0.00000 -0.00117 -0.00110 -0.31573 D21 2.02927 -0.00010 0.00000 -0.01336 -0.01324 2.01603 D22 -1.03072 -0.00036 0.00000 -0.03252 -0.03245 -1.06317 D23 1.45618 -0.00008 0.00000 -0.01743 -0.01739 1.43878 D24 -3.12478 0.00001 0.00000 -0.03208 -0.03208 3.12633 D25 -3.12927 -0.00008 0.00000 0.00293 0.00303 -3.12624 D26 -0.64237 0.00019 0.00000 0.01802 0.01808 -0.62429 D27 1.05986 0.00028 0.00000 0.00337 0.00339 1.06326 D28 0.69248 -0.00055 0.00000 -0.05264 -0.05264 0.63985 D29 -3.10380 -0.00027 0.00000 -0.03755 -0.03758 -3.14138 D30 -1.40157 -0.00018 0.00000 -0.05220 -0.05227 -1.45384 D31 -2.03131 0.00021 0.00000 -0.01443 -0.01449 -2.04580 D32 0.75924 0.00038 0.00000 -0.00045 -0.00043 0.75881 D33 2.86188 0.00001 0.00000 0.00078 0.00067 2.86255 D34 -0.63075 0.00018 0.00000 0.01476 0.01472 -0.61602 D35 0.30508 -0.00011 0.00000 0.01090 0.01086 0.31594 D36 3.09564 0.00006 0.00000 0.02487 0.02491 3.12055 D37 -0.75335 -0.00072 0.00000 -0.02298 -0.02293 -0.77628 D38 0.62902 -0.00038 0.00000 -0.00597 -0.00597 0.62305 D39 -3.11016 0.00008 0.00000 -0.00304 -0.00354 -3.11370 D40 2.03675 -0.00051 0.00000 -0.00897 -0.00883 2.02792 D41 -2.86407 -0.00016 0.00000 0.00804 0.00813 -2.85594 D42 -0.32007 0.00029 0.00000 0.01097 0.01056 -0.30950 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.081366 0.001800 NO RMS Displacement 0.025260 0.001200 NO Predicted change in Energy=-1.269944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497147 -0.134659 -0.456942 2 1 0 1.503657 -1.206779 -0.530436 3 1 0 2.217509 0.345172 -1.095965 4 6 0 1.143937 0.452262 0.750891 5 1 0 1.365853 1.495294 0.894668 6 6 0 0.173127 -0.135463 1.556860 7 1 0 0.144239 -1.207633 1.616382 8 1 0 -0.111798 0.356773 2.470214 9 6 0 -0.171891 0.156630 -1.560292 10 1 0 -0.123061 1.229402 -1.589696 11 1 0 0.099249 -0.316279 -2.488232 12 6 0 -1.130164 -0.445174 -0.753523 13 1 0 -1.351165 -1.485314 -0.920954 14 6 0 -1.496476 0.116726 0.469776 15 1 0 -1.535368 1.185364 0.572050 16 1 0 -2.224796 -0.406321 1.065200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.075876 1.799433 0.000000 4 C 1.388558 2.126879 2.138902 0.000000 5 H 2.121517 3.057959 2.451677 1.076027 0.000000 6 C 2.410069 2.697191 3.383488 1.391934 2.126137 7 H 2.698204 2.541032 3.750530 2.122198 3.052708 8 H 3.376159 3.749439 4.259511 2.131211 2.441726 9 C 2.021860 2.393104 2.441389 2.675886 3.191161 10 H 2.401846 3.114999 2.550275 2.772648 2.908544 11 H 2.472498 2.568719 2.619724 3.489119 4.041052 12 C 2.662169 2.750785 3.456708 2.870573 3.565396 13 H 3.186293 2.894839 4.014567 3.574186 4.422974 14 C 3.143848 3.428248 4.037006 2.676451 3.205294 15 H 3.463731 4.021629 4.191931 2.783540 2.935510 16 H 4.030333 4.133782 4.996945 3.490605 4.066692 6 7 8 9 10 6 C 0.000000 7 H 1.074210 0.000000 8 H 1.075961 1.800542 0.000000 9 C 3.149761 3.471658 4.035919 0.000000 10 H 3.442586 4.036028 4.152647 1.074285 0.000000 11 H 4.049806 4.200523 5.008365 1.076212 1.801643 12 C 2.670647 2.796765 3.474574 1.389724 2.125476 13 H 3.207044 2.958279 4.053312 2.120241 3.053709 14 C 2.008214 2.400121 2.444730 2.424313 2.713989 15 H 2.373476 3.104537 2.513193 2.732077 2.582575 16 H 2.462748 2.560905 2.649743 3.380021 3.760499 11 12 13 14 15 11 H 0.000000 12 C 2.130090 0.000000 13 H 2.434482 1.076460 0.000000 14 C 3.388752 1.395126 2.126447 0.000000 15 H 3.780506 2.140091 3.065210 1.074226 0.000000 16 H 4.246902 2.123083 2.423276 1.076364 1.803322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903122 1.255840 0.267376 2 1 0 -0.734331 1.301930 1.327692 3 1 0 -1.156481 2.205574 -0.170031 4 6 0 -1.408942 0.084499 -0.280530 5 1 0 -1.797737 0.117487 -1.283318 6 6 0 -1.041946 -1.150142 0.247158 7 1 0 -0.923778 -1.231980 1.311708 8 1 0 -1.416134 -2.045756 -0.217118 9 6 0 1.044279 1.153084 -0.266464 10 1 0 0.892312 1.222611 -1.327672 11 1 0 1.435737 2.052512 0.176281 12 6 0 1.402531 -0.074956 0.276586 13 1 0 1.804262 -0.088353 1.275184 14 6 0 0.901024 -1.266914 -0.246964 15 1 0 0.741390 -1.355456 -1.305566 16 1 0 1.191812 -2.187040 0.229869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762954 4.0504305 2.4744687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7493240812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999005 0.000178 0.000597 0.044592 Ang= 5.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619097814 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.001201043 0.000029293 0.000402327 2 1 -0.000060506 0.000313298 0.000073377 3 1 0.000750689 0.000708322 0.001481426 4 6 0.001515252 0.000639470 -0.002033829 5 1 -0.000332295 -0.000105116 -0.000129891 6 6 -0.000299388 -0.000413030 0.000053722 7 1 -0.001517545 -0.000325592 -0.000190468 8 1 0.000267239 -0.000093870 0.000272653 9 6 -0.005501075 -0.000715353 0.002046913 10 1 0.001083331 -0.000095740 0.000340715 11 1 0.000997812 -0.000453204 0.000734531 12 6 -0.001471068 0.002863317 -0.001591348 13 1 0.000135104 0.000394490 0.000700490 14 6 0.003416557 -0.003528506 -0.001852080 15 1 -0.000658271 -0.000092715 -0.001591611 16 1 0.000473120 0.000874939 0.001283074 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501075 RMS 0.001440063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928893 RMS 0.000963235 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10147 0.00451 0.01295 0.01816 0.02156 Eigenvalues --- 0.02301 0.02492 0.02815 0.03091 0.03469 Eigenvalues --- 0.03884 0.04262 0.05359 0.06269 0.07615 Eigenvalues --- 0.08913 0.09265 0.09545 0.11346 0.11875 Eigenvalues --- 0.12537 0.12950 0.15026 0.15304 0.15963 Eigenvalues --- 0.17055 0.18756 0.29693 0.35998 0.36031 Eigenvalues --- 0.36050 0.36056 0.36060 0.36068 0.36088 Eigenvalues --- 0.36120 0.36371 0.36393 0.44173 0.46184 Eigenvalues --- 0.48147 0.506191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 D17 A6 A18 1 0.24372 0.24239 0.22090 0.21263 0.20680 A12 D5 D42 D29 D35 1 -0.19937 0.19598 0.18767 -0.18457 0.18430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00106 0.00758 -0.00368 -0.10147 2 R2 0.00141 0.00693 0.00067 0.00451 3 R3 0.01462 0.13626 0.00031 0.01295 4 R4 -0.65374 -0.06303 0.00058 0.01816 5 R5 -0.00005 0.00100 -0.00024 0.02156 6 R6 -0.03044 -0.10510 0.00043 0.02301 7 R7 -0.00165 -0.00694 -0.00088 0.02492 8 R8 -0.00181 0.00201 -0.00012 0.02815 9 R9 0.59911 0.03569 0.00018 0.03091 10 R10 -0.00164 0.00853 0.00233 0.03469 11 R11 -0.00179 0.00363 0.00060 0.03884 12 R12 -0.03144 0.14597 0.00078 0.04262 13 R13 -0.00003 -0.00095 0.00010 0.05359 14 R14 0.01440 -0.09906 -0.00124 0.06269 15 R15 0.00111 -0.00363 -0.00002 0.07615 16 R16 0.00135 -0.00100 0.00146 0.08913 17 A1 -0.01644 -0.03504 -0.00062 0.09265 18 A2 -0.02462 -0.00662 -0.00003 0.09545 19 A3 0.00483 0.06324 -0.00019 0.11346 20 A4 0.01116 -0.10032 -0.00062 0.11875 21 A5 -0.01079 -0.02172 0.00006 0.12537 22 A6 0.06148 0.21263 0.00044 0.12950 23 A7 0.01352 -0.01524 -0.00072 0.15026 24 A8 -0.00676 -0.00113 0.00076 0.15304 25 A9 -0.00849 -0.00779 0.00168 0.15963 26 A10 0.01508 0.06604 -0.00155 0.17055 27 A11 -0.01307 0.03224 -0.00240 0.18756 28 A12 -0.04328 -0.19937 -0.00079 0.29693 29 A13 0.02031 0.02957 -0.00038 0.35998 30 A14 -0.00859 -0.00555 0.00019 0.36031 31 A15 0.00571 -0.00413 0.00023 0.36050 32 A16 -0.02386 0.05390 0.00009 0.36056 33 A17 0.03067 -0.02514 -0.00025 0.36060 34 A18 -0.06269 0.20680 -0.00014 0.36068 35 A19 0.01544 -0.04498 -0.00005 0.36088 36 A20 0.00284 -0.01419 0.00003 0.36120 37 A21 0.00827 -0.07207 -0.00027 0.36371 38 A22 0.00408 -0.00898 -0.00048 0.36393 39 A23 -0.02144 -0.02973 0.00133 0.44173 40 A24 0.01093 0.02234 -0.00271 0.46184 41 A25 0.11485 -0.18090 -0.00534 0.48147 42 A26 0.03251 -0.06071 -0.00203 0.50619 43 A27 0.03644 -0.01170 0.000001000.00000 44 A28 0.03142 0.05357 0.000001000.00000 45 A29 0.04088 0.12147 0.000001000.00000 46 A30 -0.12748 0.00757 0.000001000.00000 47 D1 -0.01957 -0.04329 0.000001000.00000 48 D2 -0.02664 -0.12010 0.000001000.00000 49 D3 0.04362 0.24239 0.000001000.00000 50 D4 0.03655 0.16558 0.000001000.00000 51 D5 0.04838 0.19598 0.000001000.00000 52 D6 0.04131 0.11918 0.000001000.00000 53 D7 -0.06009 0.05517 0.000001000.00000 54 D8 -0.05291 -0.08673 0.000001000.00000 55 D9 0.11955 0.05474 0.000001000.00000 56 D10 -0.10577 0.06925 0.000001000.00000 57 D11 -0.09860 -0.07266 0.000001000.00000 58 D12 0.07387 0.06882 0.000001000.00000 59 D13 -0.01201 0.15772 0.000001000.00000 60 D14 -0.00484 0.01581 0.000001000.00000 61 D15 0.16763 0.15729 0.000001000.00000 62 D16 0.00553 -0.00842 0.000001000.00000 63 D17 0.05084 0.22090 0.000001000.00000 64 D18 0.05543 0.17325 0.000001000.00000 65 D19 0.00286 -0.08683 0.000001000.00000 66 D20 0.04817 0.14249 0.000001000.00000 67 D21 0.05276 0.09484 0.000001000.00000 68 D22 0.03503 0.02249 0.000001000.00000 69 D23 0.07729 -0.01442 0.000001000.00000 70 D24 0.00078 0.12465 0.000001000.00000 71 D25 0.00391 -0.09496 0.000001000.00000 72 D26 0.04616 -0.13187 0.000001000.00000 73 D27 -0.03034 0.00720 0.000001000.00000 74 D28 -0.03789 -0.14765 0.000001000.00000 75 D29 0.00436 -0.18457 0.000001000.00000 76 D30 -0.07215 -0.04550 0.000001000.00000 77 D31 -0.08037 0.16025 0.000001000.00000 78 D32 -0.09955 0.11015 0.000001000.00000 79 D33 -0.00261 -0.06595 0.000001000.00000 80 D34 -0.02179 -0.11606 0.000001000.00000 81 D35 -0.05534 0.18430 0.000001000.00000 82 D36 -0.07452 0.13419 0.000001000.00000 83 D37 -0.03501 0.16248 0.000001000.00000 84 D38 0.06500 -0.08544 0.000001000.00000 85 D39 -0.07596 0.24372 0.000001000.00000 86 D40 -0.05550 0.10644 0.000001000.00000 87 D41 0.04450 -0.14149 0.000001000.00000 88 D42 -0.09646 0.18767 0.000001000.00000 RFO step: Lambda0=1.331673608D-04 Lambda=-5.51043181D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01909411 RMS(Int)= 0.00024953 Iteration 2 RMS(Cart)= 0.00024915 RMS(Int)= 0.00008475 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00032 0.00000 -0.00063 -0.00063 2.03018 R2 2.03311 -0.00006 0.00000 0.00028 0.00028 2.03339 R3 2.62400 -0.00156 0.00000 0.00100 0.00109 2.62509 R4 5.94101 0.00075 0.00000 0.00414 0.00414 5.94515 R5 2.03340 -0.00019 0.00000 -0.00040 -0.00040 2.03299 R6 2.63037 0.00230 0.00000 -0.00459 -0.00454 2.62583 R7 2.02996 0.00036 0.00000 0.00008 0.00008 2.03004 R8 2.03327 0.00012 0.00000 -0.00017 -0.00017 2.03310 R9 5.95219 -0.00026 0.00000 -0.00411 -0.00423 5.94795 R10 2.03010 -0.00006 0.00000 -0.00019 -0.00019 2.02991 R11 2.03375 -0.00018 0.00000 -0.00016 -0.00016 2.03359 R12 2.62620 -0.00393 0.00000 -0.00084 -0.00079 2.62541 R13 2.03421 -0.00052 0.00000 -0.00106 -0.00106 2.03315 R14 2.63641 -0.00375 0.00000 -0.00956 -0.00947 2.62693 R15 2.02999 -0.00022 0.00000 0.00017 0.00017 2.03016 R16 2.03403 -0.00004 0.00000 -0.00050 -0.00050 2.03353 A1 1.98260 -0.00003 0.00000 0.00256 0.00254 1.98514 A2 2.07455 -0.00049 0.00000 0.00117 0.00111 2.07565 A3 1.67669 -0.00025 0.00000 0.01943 0.01938 1.69607 A4 2.09261 0.00043 0.00000 -0.01271 -0.01288 2.07973 A5 2.46066 0.00075 0.00000 -0.00866 -0.00879 2.45186 A6 1.00934 -0.00068 0.00000 -0.00328 -0.00319 1.00615 A7 2.06404 0.00013 0.00000 -0.00064 -0.00069 2.06335 A8 2.09741 0.00056 0.00000 0.00388 0.00399 2.10140 A9 2.06662 -0.00058 0.00000 -0.00187 -0.00193 2.06470 A10 2.06267 0.00087 0.00000 0.00850 0.00840 2.07107 A11 2.07493 -0.00147 0.00000 0.00617 0.00607 2.08100 A12 1.00535 0.00204 0.00000 0.00398 0.00390 1.00925 A13 1.98500 0.00027 0.00000 0.00096 0.00077 1.98576 A14 1.71575 -0.00018 0.00000 -0.02642 -0.02637 1.68938 A15 2.44753 -0.00066 0.00000 0.01132 0.01126 2.45879 A16 1.68576 -0.00039 0.00000 0.01169 0.01164 1.69741 A17 2.47342 -0.00019 0.00000 -0.01887 -0.01889 2.45453 A18 1.00138 -0.00017 0.00000 0.00377 0.00384 1.00522 A19 1.98641 0.00025 0.00000 0.00017 0.00015 1.98656 A20 2.07106 0.00045 0.00000 0.00468 0.00461 2.07568 A21 2.07599 -0.00006 0.00000 -0.00123 -0.00118 2.07482 A22 2.05975 0.00067 0.00000 0.00301 0.00294 2.06269 A23 2.11258 -0.00037 0.00000 -0.00797 -0.00786 2.10472 A24 2.06195 -0.00052 0.00000 0.00138 0.00128 2.06323 A25 0.99954 0.00288 0.00000 0.00939 0.00933 1.00887 A26 1.71336 -0.00076 0.00000 -0.02016 -0.02013 1.69323 A27 2.44733 -0.00035 0.00000 0.01317 0.01284 2.46017 A28 2.08708 -0.00047 0.00000 -0.01229 -0.01226 2.07482 A29 2.05669 -0.00130 0.00000 0.01828 0.01801 2.07470 A30 1.98914 0.00069 0.00000 -0.00408 -0.00397 1.98517 D1 2.88627 -0.00030 0.00000 -0.01727 -0.01731 2.86896 D2 -0.61125 -0.00007 0.00000 -0.01341 -0.01344 -0.62469 D3 0.31056 -0.00012 0.00000 -0.00073 -0.00066 0.30990 D4 3.09623 0.00011 0.00000 0.00312 0.00321 3.09943 D5 -2.03167 -0.00074 0.00000 0.00620 0.00616 -2.02551 D6 0.75400 -0.00052 0.00000 0.01006 0.01004 0.76403 D7 -1.06374 -0.00048 0.00000 0.01317 0.01313 -1.05060 D8 3.12438 0.00018 0.00000 0.01664 0.01665 3.14102 D9 0.60282 0.00086 0.00000 0.04710 0.04722 0.65004 D10 1.38684 0.00017 0.00000 0.04483 0.04473 1.43156 D11 -0.70823 0.00083 0.00000 0.04831 0.04824 -0.65999 D12 3.05340 0.00151 0.00000 0.07877 0.07881 3.13221 D13 3.11739 -0.00023 0.00000 0.02392 0.02390 3.14129 D14 1.02233 0.00043 0.00000 0.02739 0.02741 1.04974 D15 -1.49923 0.00111 0.00000 0.05785 0.05799 -1.44124 D16 0.65525 -0.00061 0.00000 -0.03358 -0.03368 0.62157 D17 -3.10088 -0.00109 0.00000 -0.00646 -0.00644 -3.10732 D18 -0.76912 -0.00104 0.00000 0.00553 0.00557 -0.76355 D19 -2.84279 -0.00024 0.00000 -0.02947 -0.02955 -2.87234 D20 -0.31573 -0.00073 0.00000 -0.00235 -0.00232 -0.31805 D21 2.01603 -0.00068 0.00000 0.00964 0.00969 2.02572 D22 -1.06317 0.00068 0.00000 0.01596 0.01599 -1.04719 D23 1.43878 0.00005 0.00000 0.00723 0.00725 1.44603 D24 3.12633 -0.00017 0.00000 0.01904 0.01903 -3.13783 D25 -3.12624 -0.00012 0.00000 -0.01048 -0.01043 -3.13668 D26 -0.62429 -0.00075 0.00000 -0.01921 -0.01917 -0.64346 D27 1.06326 -0.00096 0.00000 -0.00740 -0.00739 1.05587 D28 0.63985 0.00089 0.00000 0.02510 0.02510 0.66495 D29 -3.14138 0.00026 0.00000 0.01637 0.01636 -3.12501 D30 -1.45384 0.00004 0.00000 0.02818 0.02815 -1.42569 D31 -2.04580 -0.00027 0.00000 0.01624 0.01622 -2.02958 D32 0.75881 -0.00111 0.00000 0.00463 0.00464 0.76346 D33 2.86255 0.00072 0.00000 0.00120 0.00115 2.86370 D34 -0.61602 -0.00012 0.00000 -0.01041 -0.01042 -0.62644 D35 0.31594 -0.00050 0.00000 -0.00536 -0.00538 0.31056 D36 3.12055 -0.00134 0.00000 -0.01697 -0.01695 3.10360 D37 -0.77628 0.00007 0.00000 0.01273 0.01274 -0.76354 D38 0.62305 0.00136 0.00000 0.00073 0.00073 0.62377 D39 -3.11370 -0.00034 0.00000 0.00294 0.00270 -3.11101 D40 2.02792 -0.00055 0.00000 0.00141 0.00147 2.02939 D41 -2.85594 0.00074 0.00000 -0.01059 -0.01054 -2.86648 D42 -0.30950 -0.00096 0.00000 -0.00838 -0.00857 -0.31807 Item Value Threshold Converged? Maximum Force 0.003929 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.063385 0.001800 NO RMS Displacement 0.019096 0.001200 NO Predicted change in Energy=-2.159007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500445 -0.121935 -0.460394 2 1 0 1.528029 -1.192831 -0.541597 3 1 0 2.220508 0.378483 -1.084025 4 6 0 1.142153 0.450851 0.753379 5 1 0 1.359198 1.493166 0.907803 6 6 0 0.178198 -0.147202 1.555824 7 1 0 0.128846 -1.219793 1.589418 8 1 0 -0.107875 0.329235 2.477058 9 6 0 -0.178775 0.144659 -1.557739 10 1 0 -0.125264 1.216656 -1.600505 11 1 0 0.100355 -0.341442 -2.476351 12 6 0 -1.141309 -0.448466 -0.750334 13 1 0 -1.363424 -1.489669 -0.905636 14 6 0 -1.496185 0.125043 0.465219 15 1 0 -1.520675 1.196025 0.546125 16 1 0 -2.224224 -0.372779 1.081757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074324 0.000000 3 H 1.076023 1.800773 0.000000 4 C 1.389137 2.127805 2.131698 0.000000 5 H 2.121430 3.056770 2.439621 1.075814 0.000000 6 C 2.411246 2.704544 3.378783 1.389531 2.122617 7 H 2.699685 2.549444 3.751910 2.125278 3.055898 8 H 3.379181 3.755681 4.255009 2.132705 2.443277 9 C 2.023615 2.394703 2.456754 2.679528 3.203550 10 H 2.394704 3.108101 2.543999 2.780930 2.927746 11 H 2.464248 2.550762 2.636648 3.484856 4.050058 12 C 2.677601 2.779031 3.478075 2.878215 3.573778 13 H 3.204790 2.929358 4.045538 3.577131 4.427024 14 C 3.146036 3.449107 4.034624 2.673951 3.197007 15 H 3.446341 4.022980 4.161996 2.772885 2.917666 16 H 4.039097 4.169792 5.001064 3.481192 4.043875 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.075873 1.800952 0.000000 9 C 3.147520 3.443973 4.039638 0.000000 10 H 3.451755 4.021997 4.173049 1.074184 0.000000 11 H 4.037600 4.159661 5.002941 1.076130 1.801576 12 C 2.673989 2.771763 3.476903 1.389306 2.127856 13 H 3.199625 2.919760 4.040722 2.121239 3.056154 14 C 2.016704 2.390216 2.452875 2.414189 2.708922 15 H 2.389544 3.105729 2.544765 2.707824 2.560395 16 H 2.459117 2.551880 2.630327 3.379133 3.758519 11 12 13 14 15 11 H 0.000000 12 C 2.128924 0.000000 13 H 2.434793 1.075898 0.000000 14 C 3.379257 1.390114 2.122301 0.000000 15 H 3.758577 2.128162 3.057007 1.074314 0.000000 16 H 4.250268 2.129551 2.436832 1.076098 1.800841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970346 1.212565 0.255885 2 1 0 -0.816806 1.284533 1.316743 3 1 0 -1.283606 2.135489 -0.200081 4 6 0 -1.412478 0.009151 -0.278917 5 1 0 -1.804848 0.011228 -1.280624 6 6 0 -0.984117 -1.198640 0.258246 7 1 0 -0.829966 -1.264876 1.319313 8 1 0 -1.313139 -2.119407 -0.190570 9 6 0 0.987564 1.200417 -0.255445 10 1 0 0.835096 1.276589 -1.316021 11 1 0 1.322067 2.115060 0.202367 12 6 0 1.411416 -0.010668 0.277276 13 1 0 1.808321 -0.014808 1.277279 14 6 0 0.965395 -1.213669 -0.257768 15 1 0 0.809453 -1.283676 -1.318396 16 1 0 1.288826 -2.135070 0.194337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895166 4.0342698 2.4716056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7454884962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 -0.000190 -0.000143 -0.025437 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619314455 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.000377459 0.000126505 0.000293080 2 1 -0.000232447 0.000079740 0.000031108 3 1 0.000079726 0.000141883 0.000290248 4 6 0.000815102 0.000065113 -0.000749171 5 1 -0.000139345 0.000018802 0.000001065 6 6 -0.001028556 -0.000597393 -0.000219730 7 1 -0.000039251 -0.000066617 0.000252641 8 1 0.000284847 0.000242143 0.000006503 9 6 -0.001397460 -0.000455703 0.000239486 10 1 0.000199017 -0.000010138 0.000219206 11 1 0.000363531 0.000034347 0.000179546 12 6 0.000048906 0.000539148 -0.000835584 13 1 0.000142975 0.000004501 0.000180381 14 6 0.000305858 -0.000039662 0.000026539 15 1 -0.000042171 -0.000011861 -0.000152153 16 1 0.000261808 -0.000070807 0.000236834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397460 RMS 0.000384732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025851 RMS 0.000226512 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09435 0.00411 0.01108 0.01853 0.02149 Eigenvalues --- 0.02321 0.02509 0.02680 0.03084 0.03308 Eigenvalues --- 0.03895 0.04222 0.05295 0.06187 0.07498 Eigenvalues --- 0.09036 0.09079 0.09509 0.11303 0.11875 Eigenvalues --- 0.12517 0.12906 0.15032 0.15270 0.16115 Eigenvalues --- 0.16420 0.18955 0.29745 0.35999 0.36031 Eigenvalues --- 0.36050 0.36056 0.36060 0.36066 0.36087 Eigenvalues --- 0.36120 0.36372 0.36396 0.44166 0.46259 Eigenvalues --- 0.48560 0.509191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 D17 A18 A6 1 0.26277 0.24371 0.23549 0.22058 0.21547 D42 D5 A12 D35 D37 1 0.21136 0.19852 -0.19711 0.18050 0.17968 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00103 0.00656 -0.00105 -0.09435 2 R2 0.00142 0.00627 -0.00017 0.00411 3 R3 0.01475 0.13738 0.00016 0.01108 4 R4 -0.65292 -0.03272 -0.00003 0.01853 5 R5 -0.00006 0.00071 -0.00006 0.02149 6 R6 -0.03025 -0.10164 0.00008 0.02321 7 R7 -0.00164 -0.00616 0.00013 0.02509 8 R8 -0.00181 0.00198 -0.00025 0.02680 9 R9 0.59715 0.03134 -0.00010 0.03084 10 R10 -0.00165 0.00795 0.00032 0.03308 11 R11 -0.00180 0.00296 0.00006 0.03895 12 R12 -0.03035 0.14073 0.00013 0.04222 13 R13 -0.00006 -0.00215 0.00017 0.05295 14 R14 0.01465 -0.10818 -0.00002 0.06187 15 R15 0.00112 -0.00513 0.00028 0.07498 16 R16 0.00134 -0.00155 0.00022 0.09036 17 A1 -0.01628 -0.03678 -0.00001 0.09079 18 A2 -0.02565 -0.01752 0.00006 0.09509 19 A3 0.00566 0.05566 0.00018 0.11303 20 A4 0.01083 -0.09067 -0.00023 0.11875 21 A5 -0.01036 -0.01801 -0.00009 0.12517 22 A6 0.06180 0.21547 -0.00021 0.12906 23 A7 0.01278 -0.01296 -0.00011 0.15032 24 A8 -0.00573 -0.00497 0.00002 0.15270 25 A9 -0.00885 -0.00546 0.00038 0.16115 26 A10 0.01475 0.06893 -0.00071 0.16420 27 A11 -0.01208 0.03860 -0.00059 0.18955 28 A12 -0.04469 -0.19711 -0.00007 0.29745 29 A13 0.01988 0.02600 -0.00007 0.35999 30 A14 -0.00808 -0.00138 0.00006 0.36031 31 A15 0.00652 -0.01747 0.00003 0.36050 32 A16 -0.02428 0.04206 0.00003 0.36056 33 A17 0.03105 -0.02193 -0.00008 0.36060 34 A18 -0.06230 0.22058 -0.00004 0.36066 35 A19 0.01580 -0.04367 -0.00003 0.36087 36 A20 0.00310 -0.00749 0.00000 0.36120 37 A21 0.00714 -0.07643 0.00004 0.36372 38 A22 0.00414 -0.01121 -0.00004 0.36396 39 A23 -0.02158 -0.02336 0.00040 0.44166 40 A24 0.01078 0.01915 -0.00101 0.46259 41 A25 0.11457 -0.17524 -0.00038 0.48560 42 A26 0.03158 -0.07413 -0.00068 0.50919 43 A27 0.03594 -0.01443 0.000001000.00000 44 A28 0.03058 0.05957 0.000001000.00000 45 A29 0.04072 0.11396 0.000001000.00000 46 A30 -0.12796 0.01590 0.000001000.00000 47 D1 -0.02003 -0.03670 0.000001000.00000 48 D2 -0.02739 -0.11168 0.000001000.00000 49 D3 0.04289 0.24371 0.000001000.00000 50 D4 0.03552 0.16873 0.000001000.00000 51 D5 0.04875 0.19852 0.000001000.00000 52 D6 0.04139 0.12354 0.000001000.00000 53 D7 -0.06089 0.03750 0.000001000.00000 54 D8 -0.05183 -0.12110 0.000001000.00000 55 D9 0.12258 0.02964 0.000001000.00000 56 D10 -0.10565 0.03776 0.000001000.00000 57 D11 -0.09659 -0.12084 0.000001000.00000 58 D12 0.07782 0.02990 0.000001000.00000 59 D13 -0.01283 0.14217 0.000001000.00000 60 D14 -0.00377 -0.01643 0.000001000.00000 61 D15 0.17063 0.13431 0.000001000.00000 62 D16 0.00411 -0.01736 0.000001000.00000 63 D17 0.05191 0.23549 0.000001000.00000 64 D18 0.05620 0.16865 0.000001000.00000 65 D19 0.00101 -0.09388 0.000001000.00000 66 D20 0.04881 0.15897 0.000001000.00000 67 D21 0.05310 0.09213 0.000001000.00000 68 D22 0.03661 0.05976 0.000001000.00000 69 D23 0.07806 0.00670 0.000001000.00000 70 D24 0.00340 0.14427 0.000001000.00000 71 D25 0.00366 -0.06775 0.000001000.00000 72 D26 0.04511 -0.12081 0.000001000.00000 73 D27 -0.02955 0.01676 0.000001000.00000 74 D28 -0.03784 -0.09563 0.000001000.00000 75 D29 0.00361 -0.14870 0.000001000.00000 76 D30 -0.07105 -0.01113 0.000001000.00000 77 D31 -0.08095 0.14620 0.000001000.00000 78 D32 -0.09998 0.10072 0.000001000.00000 79 D33 -0.00327 -0.06633 0.000001000.00000 80 D34 -0.02230 -0.11181 0.000001000.00000 81 D35 -0.05590 0.18050 0.000001000.00000 82 D36 -0.07493 0.13502 0.000001000.00000 83 D37 -0.03344 0.17968 0.000001000.00000 84 D38 0.06452 -0.08433 0.000001000.00000 85 D39 -0.08008 0.26277 0.000001000.00000 86 D40 -0.05378 0.12827 0.000001000.00000 87 D41 0.04418 -0.13574 0.000001000.00000 88 D42 -0.10041 0.21136 0.000001000.00000 RFO step: Lambda0=1.178990592D-05 Lambda=-2.98577191D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00581962 RMS(Int)= 0.00002403 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 -0.00009 0.00000 -0.00019 -0.00019 2.02999 R2 2.03339 -0.00005 0.00000 0.00016 0.00016 2.03355 R3 2.62509 -0.00060 0.00000 0.00047 0.00047 2.62556 R4 5.94515 0.00005 0.00000 -0.00007 -0.00009 5.94506 R5 2.03299 -0.00001 0.00000 0.00009 0.00009 2.03309 R6 2.62583 0.00085 0.00000 0.00105 0.00105 2.62689 R7 2.03004 0.00008 0.00000 -0.00007 -0.00007 2.02997 R8 2.03310 0.00004 0.00000 0.00027 0.00027 2.03337 R9 5.94795 -0.00012 0.00000 0.00142 0.00142 5.94937 R10 2.02991 -0.00001 0.00000 0.00027 0.00027 2.03018 R11 2.03359 -0.00007 0.00000 -0.00022 -0.00022 2.03337 R12 2.62541 -0.00103 0.00000 -0.00067 -0.00066 2.62475 R13 2.03315 -0.00006 0.00000 -0.00021 -0.00021 2.03294 R14 2.62693 -0.00006 0.00000 -0.00230 -0.00229 2.62464 R15 2.03016 -0.00002 0.00000 -0.00023 -0.00023 2.02993 R16 2.03353 -0.00001 0.00000 -0.00004 -0.00004 2.03349 A1 1.98514 0.00004 0.00000 -0.00021 -0.00021 1.98493 A2 2.07565 -0.00014 0.00000 -0.00141 -0.00141 2.07424 A3 1.69607 -0.00011 0.00000 -0.00286 -0.00286 1.69321 A4 2.07973 0.00020 0.00000 -0.00140 -0.00141 2.07832 A5 2.45186 0.00017 0.00000 0.00518 0.00519 2.45705 A6 1.00615 -0.00034 0.00000 0.00217 0.00217 1.00832 A7 2.06335 0.00006 0.00000 -0.00116 -0.00116 2.06219 A8 2.10140 0.00009 0.00000 0.00269 0.00271 2.10410 A9 2.06470 -0.00015 0.00000 -0.00164 -0.00165 2.06304 A10 2.07107 0.00022 0.00000 0.00431 0.00431 2.07538 A11 2.08100 -0.00042 0.00000 -0.00551 -0.00554 2.07545 A12 1.00925 0.00045 0.00000 -0.00285 -0.00285 1.00640 A13 1.98576 0.00004 0.00000 0.00153 0.00155 1.98731 A14 1.68938 0.00015 0.00000 0.00607 0.00607 1.69545 A15 2.45879 -0.00023 0.00000 -0.00470 -0.00473 2.45406 A16 1.69741 -0.00010 0.00000 -0.00477 -0.00478 1.69263 A17 2.45453 0.00000 0.00000 0.00144 0.00142 2.45595 A18 1.00522 -0.00027 0.00000 0.00308 0.00309 1.00832 A19 1.98656 0.00004 0.00000 -0.00054 -0.00054 1.98601 A20 2.07568 -0.00002 0.00000 0.00036 0.00037 2.07604 A21 2.07482 0.00020 0.00000 0.00204 0.00203 2.07685 A22 2.06269 0.00007 0.00000 0.00073 0.00072 2.06341 A23 2.10472 -0.00002 0.00000 -0.00175 -0.00175 2.10297 A24 2.06323 -0.00011 0.00000 -0.00041 -0.00042 2.06282 A25 1.00887 0.00055 0.00000 -0.00121 -0.00122 1.00765 A26 1.69323 -0.00006 0.00000 0.00515 0.00515 1.69838 A27 2.46017 -0.00030 0.00000 -0.00700 -0.00699 2.45318 A28 2.07482 0.00005 0.00000 0.00038 0.00038 2.07520 A29 2.07470 -0.00036 0.00000 0.00086 0.00086 2.07556 A30 1.98517 0.00022 0.00000 0.00031 0.00031 1.98547 D1 2.86896 0.00015 0.00000 0.00037 0.00037 2.86933 D2 -0.62469 0.00010 0.00000 -0.00032 -0.00032 -0.62501 D3 0.30990 -0.00004 0.00000 0.00603 0.00602 0.31592 D4 3.09943 -0.00009 0.00000 0.00534 0.00534 3.10477 D5 -2.02551 -0.00012 0.00000 -0.00100 -0.00101 -2.02651 D6 0.76403 -0.00017 0.00000 -0.00169 -0.00169 0.76234 D7 -1.05060 -0.00005 0.00000 -0.00334 -0.00334 -1.05395 D8 3.14102 -0.00002 0.00000 -0.00069 -0.00069 3.14033 D9 0.65004 0.00013 0.00000 -0.00001 -0.00001 0.65003 D10 1.43156 0.00012 0.00000 -0.00078 -0.00078 1.43078 D11 -0.65999 0.00014 0.00000 0.00187 0.00187 -0.65812 D12 3.13221 0.00030 0.00000 0.00255 0.00255 3.13476 D13 3.14129 -0.00002 0.00000 -0.00306 -0.00305 3.13824 D14 1.04974 0.00000 0.00000 -0.00040 -0.00040 1.04934 D15 -1.44124 0.00016 0.00000 0.00028 0.00028 -1.44097 D16 0.62157 0.00014 0.00000 0.00205 0.00205 0.62361 D17 -3.10732 -0.00015 0.00000 0.00316 0.00314 -3.10418 D18 -0.76355 -0.00020 0.00000 -0.00109 -0.00109 -0.76464 D19 -2.87234 0.00014 0.00000 0.00145 0.00146 -2.87089 D20 -0.31805 -0.00015 0.00000 0.00257 0.00255 -0.31550 D21 2.02572 -0.00020 0.00000 -0.00168 -0.00168 2.02404 D22 -1.04719 0.00010 0.00000 -0.00459 -0.00460 -1.05179 D23 1.44603 -0.00002 0.00000 -0.01371 -0.01372 1.43231 D24 -3.13783 0.00000 0.00000 -0.00750 -0.00750 3.13785 D25 -3.13668 0.00003 0.00000 -0.00642 -0.00642 3.14009 D26 -0.64346 -0.00009 0.00000 -0.01554 -0.01554 -0.65900 D27 1.05587 -0.00007 0.00000 -0.00933 -0.00932 1.04655 D28 0.66495 0.00003 0.00000 -0.01481 -0.01480 0.65016 D29 -3.12501 -0.00009 0.00000 -0.02393 -0.02392 3.13425 D30 -1.42569 -0.00008 0.00000 -0.01772 -0.01770 -1.44339 D31 -2.02958 -0.00003 0.00000 0.00257 0.00258 -2.02701 D32 0.76346 -0.00023 0.00000 -0.00209 -0.00209 0.76137 D33 2.86370 0.00028 0.00000 0.00727 0.00727 2.87097 D34 -0.62644 0.00007 0.00000 0.00260 0.00260 -0.62384 D35 0.31056 -0.00014 0.00000 0.00405 0.00405 0.31461 D36 3.10360 -0.00035 0.00000 -0.00062 -0.00061 3.10299 D37 -0.76354 -0.00005 0.00000 -0.00076 -0.00076 -0.76430 D38 0.62377 0.00020 0.00000 0.00515 0.00515 0.62892 D39 -3.11101 0.00009 0.00000 0.00805 0.00806 -3.10295 D40 2.02939 -0.00022 0.00000 -0.00521 -0.00520 2.02419 D41 -2.86648 0.00003 0.00000 0.00071 0.00071 -2.86577 D42 -0.31807 -0.00008 0.00000 0.00361 0.00361 -0.31446 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.021642 0.001800 NO RMS Displacement 0.005826 0.001200 NO Predicted change in Energy=-9.072130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498345 -0.125092 -0.463059 2 1 0 1.523418 -1.196077 -0.542567 3 1 0 2.222522 0.372323 -1.084473 4 6 0 1.142796 0.448768 0.751300 5 1 0 1.362174 1.490919 0.903872 6 6 0 0.178664 -0.144594 1.557971 7 1 0 0.123512 -1.216631 1.598408 8 1 0 -0.101552 0.340687 2.476552 9 6 0 -0.179226 0.148592 -1.556122 10 1 0 -0.125290 1.220917 -1.593361 11 1 0 0.104114 -0.332466 -2.475964 12 6 0 -1.142178 -0.448620 -0.752842 13 1 0 -1.359887 -1.490548 -0.908750 14 6 0 -1.498255 0.121357 0.462634 15 1 0 -1.528253 1.191966 0.545016 16 1 0 -2.220905 -0.381502 1.081385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.076108 1.800635 0.000000 4 C 1.389388 2.127083 2.131130 0.000000 5 H 2.120975 3.055836 2.438232 1.075864 0.000000 6 C 2.413815 2.706702 3.380395 1.390089 2.122132 7 H 2.707632 2.558111 3.758785 2.128400 3.057366 8 H 3.379044 3.757293 4.252437 2.129925 2.436975 9 C 2.020874 2.394666 2.457824 2.676199 3.198332 10 H 2.392805 3.108740 2.547803 2.775192 2.919182 11 H 2.457371 2.549171 2.630708 3.479141 4.041131 12 C 2.676006 2.776384 3.479243 2.879037 3.574674 13 H 3.198843 2.921343 4.041635 3.574931 4.425422 14 C 3.145990 3.446239 4.037413 2.676878 3.201943 15 H 3.451254 4.024709 4.170775 2.780179 2.927920 16 H 4.035328 4.161815 5.000323 3.480343 4.046717 6 7 8 9 10 6 C 0.000000 7 H 1.074216 0.000000 8 H 1.076016 1.801951 0.000000 9 C 3.148272 3.450586 4.037994 0.000000 10 H 3.447884 4.023796 4.164080 1.074326 0.000000 11 H 4.038996 4.169248 5.002284 1.076014 1.801281 12 C 2.678976 2.778523 3.483518 1.388956 2.127883 13 H 3.203660 2.925977 4.049332 2.121280 3.056953 14 C 2.020532 2.389628 2.460640 2.411629 2.705768 15 H 2.392914 3.104722 2.547740 2.706157 2.557694 16 H 2.457883 2.541858 2.638125 3.377262 3.756809 11 12 13 14 15 11 H 0.000000 12 C 2.129761 0.000000 13 H 2.437337 1.075787 0.000000 14 C 3.377706 1.388902 2.120867 0.000000 15 H 3.756972 2.127208 3.055759 1.074193 0.000000 16 H 4.250041 2.128978 2.435564 1.076078 1.800905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967808 1.213057 0.258656 2 1 0 -0.813519 1.281747 1.319521 3 1 0 -1.285272 2.136547 -0.193440 4 6 0 -1.412298 0.010872 -0.277608 5 1 0 -1.805184 0.016196 -1.279155 6 6 0 -0.986728 -1.200680 0.254724 7 1 0 -0.832003 -1.276293 1.315046 8 1 0 -1.319921 -2.115738 -0.202945 9 6 0 0.985708 1.198832 -0.258557 10 1 0 0.830194 1.271111 -1.319108 11 1 0 1.316497 2.116712 0.195184 12 6 0 1.412641 -0.009284 0.277524 13 1 0 1.805955 -0.010904 1.278832 14 6 0 0.968448 -1.212733 -0.254878 15 1 0 0.816693 -1.286545 -1.315732 16 1 0 1.286783 -2.133218 0.202629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897924 4.0326199 2.4708173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7343085778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 0.000054 -0.000030 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619317019 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.000077353 -0.000046881 0.000223026 2 1 -0.000216014 -0.000041354 -0.000080837 3 1 -0.000120091 0.000164032 0.000132202 4 6 -0.000076219 -0.000307396 0.000182902 5 1 -0.000087171 -0.000005278 0.000069945 6 6 0.000414053 0.000259353 -0.000803001 7 1 0.000209646 0.000005733 0.000100311 8 1 -0.000232429 -0.000061154 -0.000075550 9 6 0.000252556 -0.000139505 -0.000308736 10 1 -0.000055634 -0.000084458 0.000102534 11 1 0.000014020 -0.000000262 -0.000008067 12 6 0.000047954 -0.000025777 -0.000140921 13 1 0.000102842 -0.000049139 -0.000026451 14 6 -0.000552447 0.000237648 0.000541067 15 1 0.000158405 0.000059722 0.000000419 16 1 0.000063175 0.000034714 0.000091157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803001 RMS 0.000216584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768528 RMS 0.000144565 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09648 0.00723 0.00915 0.01886 0.02114 Eigenvalues --- 0.02303 0.02513 0.02693 0.03067 0.03271 Eigenvalues --- 0.03974 0.04247 0.05144 0.06194 0.07478 Eigenvalues --- 0.09021 0.09144 0.09501 0.11298 0.11841 Eigenvalues --- 0.12539 0.12892 0.15051 0.15265 0.16204 Eigenvalues --- 0.16406 0.19088 0.29783 0.36001 0.36034 Eigenvalues --- 0.36051 0.36057 0.36062 0.36067 0.36088 Eigenvalues --- 0.36120 0.36373 0.36398 0.44215 0.46503 Eigenvalues --- 0.49103 0.510121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 D17 A18 A6 1 0.26004 0.24253 0.23502 0.22026 0.21702 D42 D5 A12 D35 D37 1 0.20688 0.19920 -0.19353 0.18318 0.18200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00103 0.00723 -0.00006 -0.09648 2 R2 0.00142 0.00573 0.00012 0.00723 3 R3 0.01466 0.13702 0.00009 0.00915 4 R4 -0.65290 -0.03112 0.00006 0.01886 5 R5 -0.00006 0.00060 0.00009 0.02114 6 R6 -0.03034 -0.10837 0.00003 0.02303 7 R7 -0.00165 -0.00629 -0.00002 0.02513 8 R8 -0.00180 0.00168 0.00003 0.02693 9 R9 0.59746 0.02509 -0.00006 0.03067 10 R10 -0.00164 0.00718 -0.00007 0.03271 11 R11 -0.00180 0.00339 0.00014 0.03974 12 R12 -0.03044 0.14565 -0.00006 0.04247 13 R13 -0.00006 -0.00182 0.00021 0.05144 14 R14 0.01451 -0.10301 0.00029 0.06194 15 R15 0.00111 -0.00468 0.00000 0.07478 16 R16 0.00134 -0.00163 -0.00003 0.09021 17 A1 -0.01630 -0.03568 -0.00009 0.09144 18 A2 -0.02572 -0.01631 0.00000 0.09501 19 A3 0.00553 0.05619 0.00015 0.11298 20 A4 0.01046 -0.09430 -0.00009 0.11841 21 A5 -0.00999 -0.02000 -0.00028 0.12539 22 A6 0.06177 0.21702 -0.00021 0.12892 23 A7 0.01282 -0.01168 0.00016 0.15051 24 A8 -0.00568 -0.00760 -0.00009 0.15265 25 A9 -0.00893 -0.00570 0.00019 0.16204 26 A10 0.01496 0.06685 -0.00027 0.16406 27 A11 -0.01252 0.03804 -0.00001 0.19088 28 A12 -0.04445 -0.19353 0.00015 0.29783 29 A13 0.01989 0.02513 0.00002 0.36001 30 A14 -0.00791 -0.00274 -0.00007 0.36034 31 A15 0.00614 -0.01499 -0.00001 0.36051 32 A16 -0.02432 0.04366 0.00001 0.36057 33 A17 0.03132 -0.02161 0.00002 0.36062 34 A18 -0.06233 0.22026 -0.00007 0.36067 35 A19 0.01585 -0.04409 -0.00008 0.36088 36 A20 0.00289 -0.01028 -0.00004 0.36120 37 A21 0.00721 -0.07514 -0.00003 0.36373 38 A22 0.00414 -0.01447 0.00001 0.36398 39 A23 -0.02192 -0.02019 -0.00030 0.44215 40 A24 0.01095 0.01867 0.00048 0.46503 41 A25 0.11513 -0.17664 0.00095 0.49103 42 A26 0.03188 -0.07849 -0.00026 0.51012 43 A27 0.03538 -0.00915 0.000001000.00000 44 A28 0.03051 0.05962 0.000001000.00000 45 A29 0.04130 0.11370 0.000001000.00000 46 A30 -0.12820 0.01550 0.000001000.00000 47 D1 -0.02002 -0.03642 0.000001000.00000 48 D2 -0.02738 -0.11649 0.000001000.00000 49 D3 0.04304 0.24253 0.000001000.00000 50 D4 0.03568 0.16246 0.000001000.00000 51 D5 0.04846 0.19920 0.000001000.00000 52 D6 0.04110 0.11914 0.000001000.00000 53 D7 -0.06045 0.03997 0.000001000.00000 54 D8 -0.05184 -0.12046 0.000001000.00000 55 D9 0.12212 0.02953 0.000001000.00000 56 D10 -0.10530 0.04061 0.000001000.00000 57 D11 -0.09669 -0.11982 0.000001000.00000 58 D12 0.07727 0.03017 0.000001000.00000 59 D13 -0.01235 0.14403 0.000001000.00000 60 D14 -0.00374 -0.01640 0.000001000.00000 61 D15 0.17021 0.13360 0.000001000.00000 62 D16 0.00410 -0.01116 0.000001000.00000 63 D17 0.05148 0.23502 0.000001000.00000 64 D18 0.05621 0.17373 0.000001000.00000 65 D19 0.00103 -0.09245 0.000001000.00000 66 D20 0.04841 0.15374 0.000001000.00000 67 D21 0.05314 0.09244 0.000001000.00000 68 D22 0.03645 0.05772 0.000001000.00000 69 D23 0.07758 0.00841 0.000001000.00000 70 D24 0.00316 0.14765 0.000001000.00000 71 D25 0.00352 -0.06682 0.000001000.00000 72 D26 0.04465 -0.11613 0.000001000.00000 73 D27 -0.02976 0.02311 0.000001000.00000 74 D28 -0.03799 -0.09402 0.000001000.00000 75 D29 0.00314 -0.14332 0.000001000.00000 76 D30 -0.07128 -0.00408 0.000001000.00000 77 D31 -0.08083 0.14807 0.000001000.00000 78 D32 -0.10004 0.10145 0.000001000.00000 79 D33 -0.00304 -0.06920 0.000001000.00000 80 D34 -0.02225 -0.11582 0.000001000.00000 81 D35 -0.05591 0.18318 0.000001000.00000 82 D36 -0.07512 0.13656 0.000001000.00000 83 D37 -0.03359 0.18200 0.000001000.00000 84 D38 0.06483 -0.08808 0.000001000.00000 85 D39 -0.07983 0.26004 0.000001000.00000 86 D40 -0.05413 0.12884 0.000001000.00000 87 D41 0.04428 -0.14124 0.000001000.00000 88 D42 -0.10038 0.20688 0.000001000.00000 RFO step: Lambda0=4.290180159D-08 Lambda=-1.17036844D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293954 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00004 0.00000 0.00004 0.00004 2.03004 R2 2.03355 -0.00008 0.00000 -0.00022 -0.00022 2.03333 R3 2.62556 -0.00034 0.00000 -0.00038 -0.00038 2.62518 R4 5.94506 -0.00005 0.00000 0.00256 0.00256 5.94762 R5 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R6 2.62689 -0.00065 0.00000 -0.00155 -0.00155 2.62534 R7 2.02997 -0.00001 0.00000 0.00000 0.00000 2.02997 R8 2.03337 -0.00003 0.00000 -0.00011 -0.00011 2.03326 R9 5.94937 -0.00024 0.00000 -0.00251 -0.00251 5.94686 R10 2.03018 -0.00009 0.00000 -0.00027 -0.00027 2.02991 R11 2.03337 0.00001 0.00000 0.00004 0.00004 2.03341 R12 2.62475 0.00033 0.00000 0.00078 0.00078 2.62552 R13 2.03294 0.00003 0.00000 0.00007 0.00007 2.03301 R14 2.62464 0.00077 0.00000 0.00144 0.00144 2.62608 R15 2.02993 0.00006 0.00000 0.00014 0.00014 2.03007 R16 2.03349 -0.00001 0.00000 -0.00009 -0.00009 2.03340 A1 1.98493 0.00010 0.00000 0.00161 0.00161 1.98653 A2 2.07424 0.00002 0.00000 0.00091 0.00091 2.07515 A3 1.69321 -0.00004 0.00000 0.00108 0.00108 1.69429 A4 2.07832 -0.00002 0.00000 -0.00128 -0.00129 2.07703 A5 2.45705 -0.00007 0.00000 -0.00268 -0.00268 2.45437 A6 1.00832 -0.00007 0.00000 -0.00097 -0.00097 1.00734 A7 2.06219 0.00013 0.00000 0.00055 0.00055 2.06274 A8 2.10410 -0.00015 0.00000 -0.00084 -0.00083 2.10327 A9 2.06304 -0.00002 0.00000 -0.00014 -0.00014 2.06290 A10 2.07538 0.00000 0.00000 -0.00112 -0.00112 2.07425 A11 2.07545 -0.00005 0.00000 0.00176 0.00176 2.07721 A12 1.00640 0.00011 0.00000 0.00185 0.00185 1.00824 A13 1.98731 0.00002 0.00000 -0.00068 -0.00068 1.98663 A14 1.69545 0.00001 0.00000 -0.00194 -0.00194 1.69352 A15 2.45406 -0.00005 0.00000 0.00099 0.00098 2.45504 A16 1.69263 -0.00002 0.00000 0.00194 0.00194 1.69457 A17 2.45595 0.00001 0.00000 -0.00205 -0.00205 2.45390 A18 1.00832 -0.00013 0.00000 -0.00137 -0.00136 1.00695 A19 1.98601 0.00002 0.00000 0.00035 0.00035 1.98637 A20 2.07604 -0.00018 0.00000 -0.00152 -0.00151 2.07453 A21 2.07685 0.00018 0.00000 0.00123 0.00123 2.07807 A22 2.06341 -0.00013 0.00000 -0.00091 -0.00091 2.06249 A23 2.10297 0.00014 0.00000 0.00070 0.00070 2.10368 A24 2.06282 0.00000 0.00000 0.00010 0.00009 2.06291 A25 1.00765 -0.00010 0.00000 -0.00004 -0.00004 1.00761 A26 1.69838 -0.00001 0.00000 -0.00361 -0.00361 1.69477 A27 2.45318 -0.00003 0.00000 0.00144 0.00143 2.45461 A28 2.07520 -0.00002 0.00000 -0.00042 -0.00043 2.07478 A29 2.07556 0.00007 0.00000 0.00167 0.00166 2.07723 A30 1.98547 0.00003 0.00000 0.00058 0.00058 1.98605 D1 2.86933 0.00018 0.00000 0.00158 0.00158 2.87091 D2 -0.62501 0.00008 0.00000 0.00022 0.00022 -0.62479 D3 0.31592 -0.00003 0.00000 -0.00120 -0.00120 0.31472 D4 3.10477 -0.00013 0.00000 -0.00256 -0.00256 3.10221 D5 -2.02651 0.00006 0.00000 0.00172 0.00172 -2.02479 D6 0.76234 -0.00004 0.00000 0.00036 0.00036 0.76270 D7 -1.05395 0.00005 0.00000 0.00387 0.00387 -1.05008 D8 3.14033 0.00004 0.00000 0.00200 0.00200 -3.14085 D9 0.65003 0.00005 0.00000 0.00588 0.00588 0.65591 D10 1.43078 0.00006 0.00000 0.00525 0.00525 1.43603 D11 -0.65812 0.00005 0.00000 0.00338 0.00338 -0.65474 D12 3.13476 0.00007 0.00000 0.00726 0.00726 -3.14116 D13 3.13824 -0.00002 0.00000 0.00327 0.00327 3.14151 D14 1.04934 -0.00003 0.00000 0.00140 0.00140 1.05074 D15 -1.44097 -0.00002 0.00000 0.00528 0.00528 -1.43568 D16 0.62361 0.00017 0.00000 0.00071 0.00071 0.62433 D17 -3.10418 0.00010 0.00000 0.00041 0.00041 -3.10377 D18 -0.76464 0.00007 0.00000 0.00127 0.00127 -0.76338 D19 -2.87089 0.00010 0.00000 -0.00051 -0.00051 -2.87140 D20 -0.31550 0.00003 0.00000 -0.00081 -0.00082 -0.31632 D21 2.02404 0.00000 0.00000 0.00004 0.00004 2.02408 D22 -1.05179 -0.00003 0.00000 0.00029 0.00029 -1.05150 D23 1.43231 0.00000 0.00000 0.00167 0.00167 1.43397 D24 3.13785 0.00014 0.00000 0.00309 0.00309 3.14094 D25 3.14009 0.00000 0.00000 0.00077 0.00077 3.14086 D26 -0.65900 0.00003 0.00000 0.00215 0.00215 -0.65685 D27 1.04655 0.00018 0.00000 0.00357 0.00357 1.05012 D28 0.65016 0.00003 0.00000 0.00483 0.00483 0.65499 D29 3.13425 0.00006 0.00000 0.00621 0.00621 3.14047 D30 -1.44339 0.00021 0.00000 0.00763 0.00763 -1.43575 D31 -2.02701 0.00002 0.00000 0.00249 0.00249 -2.02451 D32 0.76137 0.00006 0.00000 0.00215 0.00215 0.76352 D33 2.87097 0.00000 0.00000 -0.00036 -0.00036 2.87061 D34 -0.62384 0.00004 0.00000 -0.00070 -0.00070 -0.62455 D35 0.31461 -0.00005 0.00000 -0.00059 -0.00059 0.31402 D36 3.10299 0.00000 0.00000 -0.00094 -0.00094 3.10205 D37 -0.76430 -0.00007 0.00000 0.00020 0.00020 -0.76410 D38 0.62892 -0.00014 0.00000 -0.00443 -0.00443 0.62449 D39 -3.10295 0.00001 0.00000 -0.00093 -0.00093 -3.10388 D40 2.02419 -0.00005 0.00000 -0.00034 -0.00034 2.02385 D41 -2.86577 -0.00013 0.00000 -0.00497 -0.00497 -2.87075 D42 -0.31446 0.00003 0.00000 -0.00147 -0.00147 -0.31593 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.009876 0.001800 NO RMS Displacement 0.002939 0.001200 NO Predicted change in Energy=-5.827405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499207 -0.123778 -0.462568 2 1 0 1.524462 -1.194612 -0.544329 3 1 0 2.222137 0.376574 -1.082870 4 6 0 1.142686 0.448536 0.752006 5 1 0 1.360504 1.490782 0.906058 6 6 0 0.178351 -0.146321 1.555916 7 1 0 0.124955 -1.218529 1.594107 8 1 0 -0.104721 0.335969 2.475127 9 6 0 -0.179275 0.146563 -1.556894 10 1 0 -0.126792 1.218745 -1.596116 11 1 0 0.105069 -0.336183 -2.475566 12 6 0 -1.142316 -0.448732 -0.751589 13 1 0 -1.359434 -1.491122 -0.905483 14 6 0 -1.498603 0.123752 0.463519 15 1 0 -1.524578 1.194633 0.544673 16 1 0 -2.221652 -0.376275 1.084009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.075989 1.801500 0.000000 4 C 1.389187 2.127481 2.130062 0.000000 5 H 2.121127 3.056444 2.437152 1.075851 0.000000 6 C 2.412353 2.705912 3.378412 1.389269 2.121299 7 H 2.704989 2.555798 3.756159 2.126974 3.056200 8 H 3.378462 3.756865 4.251501 2.130221 2.437715 9 C 2.021864 2.393065 2.458533 2.677645 3.200621 10 H 2.393987 3.107602 2.547576 2.778214 2.923513 11 H 2.457823 2.545830 2.632413 3.479892 4.043427 12 C 2.677083 2.776869 3.480003 2.878736 3.574020 13 H 3.199630 2.921507 4.043192 3.573533 4.423968 14 C 3.147344 3.448589 4.037220 2.676773 3.199860 15 H 3.449060 4.023812 4.166052 2.777398 2.922670 16 H 4.037382 4.165877 5.000941 3.479843 4.043440 6 7 8 9 10 6 C 0.000000 7 H 1.074216 0.000000 8 H 1.075957 1.801503 0.000000 9 C 3.146945 3.447440 4.037156 0.000000 10 H 3.448452 4.022587 4.165910 1.074182 0.000000 11 H 4.036615 4.164273 5.000516 1.076036 1.801386 12 C 2.675853 2.775042 3.479089 1.389367 2.127204 13 H 3.198711 2.919875 4.042411 2.121113 3.056101 14 C 2.019516 2.390793 2.456524 2.413134 2.706099 15 H 2.391807 3.105741 2.545575 2.706450 2.556827 16 H 2.456744 2.544830 2.631330 3.379206 3.757073 11 12 13 14 15 11 H 0.000000 12 C 2.130900 0.000000 13 H 2.437994 1.075825 0.000000 14 C 3.379574 1.389663 2.121638 0.000000 15 H 3.757790 2.127690 3.056714 1.074266 0.000000 16 H 4.252742 2.130642 2.438110 1.076027 1.801263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980354 1.204125 0.256756 2 1 0 -0.825852 1.276697 1.317355 3 1 0 -1.306344 2.122812 -0.198764 4 6 0 -1.412536 -0.003138 -0.277636 5 1 0 -1.804799 -0.004021 -1.279426 6 6 0 -0.973826 -1.208219 0.256575 7 1 0 -0.818802 -1.279091 1.317181 8 1 0 -1.295915 -2.128676 -0.198069 9 6 0 0.975150 1.208602 -0.256974 10 1 0 0.821447 1.279840 -1.317713 11 1 0 1.295945 2.129296 0.198291 12 6 0 1.412082 0.003053 0.277893 13 1 0 1.803694 0.004184 1.279910 14 6 0 0.979395 -1.204528 -0.256610 15 1 0 0.825815 -1.276983 -1.317370 16 1 0 1.305342 -2.123435 0.198585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894659 4.0336348 2.4712706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7447089172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000156 0.000058 -0.004692 Ang= 0.54 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322117 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000104483 0.000103569 0.000234884 2 1 -0.000048904 0.000024141 -0.000001995 3 1 -0.000024657 0.000006363 -0.000023654 4 6 0.000199628 0.000070779 -0.000274192 5 1 -0.000002382 0.000000000 0.000003190 6 6 -0.000321098 -0.000162812 -0.000018644 7 1 0.000057343 -0.000028463 0.000100255 8 1 0.000007583 0.000007685 0.000024283 9 6 -0.000343034 -0.000102254 0.000223890 10 1 0.000103469 0.000041134 0.000059294 11 1 -0.000089119 -0.000051249 0.000066737 12 6 0.000054434 0.000141795 -0.000294220 13 1 -0.000006546 -0.000029314 0.000051542 14 6 0.000288237 0.000017288 -0.000044531 15 1 -0.000012428 0.000003007 -0.000061694 16 1 0.000032988 -0.000041669 -0.000045144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343034 RMS 0.000126033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461573 RMS 0.000083727 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09614 0.00416 0.00960 0.01902 0.02053 Eigenvalues --- 0.02293 0.02527 0.02685 0.03044 0.03291 Eigenvalues --- 0.03932 0.04259 0.05127 0.06217 0.07462 Eigenvalues --- 0.09048 0.09096 0.09501 0.11296 0.11782 Eigenvalues --- 0.12506 0.12845 0.15079 0.15269 0.16332 Eigenvalues --- 0.16492 0.19137 0.29822 0.36001 0.36039 Eigenvalues --- 0.36051 0.36057 0.36062 0.36072 0.36095 Eigenvalues --- 0.36119 0.36373 0.36399 0.44260 0.46895 Eigenvalues --- 0.49810 0.510251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 D17 A18 A6 1 0.25713 0.24568 0.23222 0.22893 0.22379 D42 A12 D5 D37 D35 1 0.21650 -0.20386 0.19115 0.18539 0.17992 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00103 0.00764 -0.00033 -0.09614 2 R2 0.00141 0.00663 0.00003 0.00416 3 R3 0.01463 0.13773 0.00002 0.00960 4 R4 -0.65301 -0.05518 -0.00001 0.01902 5 R5 -0.00006 0.00030 0.00002 0.02053 6 R6 -0.03027 -0.10482 0.00001 0.02293 7 R7 -0.00165 -0.00618 -0.00002 0.02527 8 R8 -0.00181 0.00180 -0.00001 0.02685 9 R9 0.59727 0.04018 -0.00001 0.03044 10 R10 -0.00165 0.00826 -0.00001 0.03291 11 R11 -0.00180 0.00342 0.00005 0.03932 12 R12 -0.03036 0.14298 0.00005 0.04259 13 R13 -0.00006 -0.00214 -0.00004 0.05127 14 R14 0.01464 -0.11048 -0.00002 0.06217 15 R15 0.00111 -0.00514 -0.00001 0.07462 16 R16 0.00133 -0.00095 -0.00001 0.09048 17 A1 -0.01626 -0.04848 -0.00001 0.09096 18 A2 -0.02570 -0.02151 0.00003 0.09501 19 A3 0.00557 0.05183 0.00006 0.11296 20 A4 0.01060 -0.08105 -0.00009 0.11782 21 A5 -0.01005 -0.00763 -0.00003 0.12506 22 A6 0.06173 0.22379 0.00007 0.12845 23 A7 0.01282 -0.01070 0.00004 0.15079 24 A8 -0.00561 -0.00940 -0.00002 0.15269 25 A9 -0.00904 -0.00191 -0.00020 0.16332 26 A10 0.01496 0.06985 0.00021 0.16492 27 A11 -0.01241 0.03278 -0.00008 0.19137 28 A12 -0.04460 -0.20386 -0.00009 0.29822 29 A13 0.01989 0.02961 -0.00001 0.36001 30 A14 -0.00796 0.00281 -0.00003 0.36039 31 A15 0.00631 -0.01813 -0.00001 0.36051 32 A16 -0.02442 0.03474 0.00004 0.36057 33 A17 0.03134 -0.00737 0.00003 0.36062 34 A18 -0.06235 0.22893 -0.00004 0.36072 35 A19 0.01589 -0.04684 0.00005 0.36095 36 A20 0.00290 -0.00066 -0.00001 0.36119 37 A21 0.00711 -0.08605 -0.00001 0.36373 38 A22 0.00410 -0.00880 0.00003 0.36399 39 A23 -0.02180 -0.02227 0.00007 0.44260 40 A24 0.01087 0.01868 0.00037 0.46895 41 A25 0.11486 -0.17414 -0.00036 0.49810 42 A26 0.03159 -0.06193 -0.00031 0.51025 43 A27 0.03547 -0.00761 0.000001000.00000 44 A28 0.03056 0.06211 0.000001000.00000 45 A29 0.04138 0.10133 0.000001000.00000 46 A30 -0.12810 0.00975 0.000001000.00000 47 D1 -0.01996 -0.04740 0.000001000.00000 48 D2 -0.02746 -0.11697 0.000001000.00000 49 D3 0.04293 0.24568 0.000001000.00000 50 D4 0.03543 0.17611 0.000001000.00000 51 D5 0.04867 0.19115 0.000001000.00000 52 D6 0.04117 0.12157 0.000001000.00000 53 D7 -0.06057 0.01205 0.000001000.00000 54 D8 -0.05156 -0.14122 0.000001000.00000 55 D9 0.12226 -0.01690 0.000001000.00000 56 D10 -0.10528 -0.00518 0.000001000.00000 57 D11 -0.09627 -0.15846 0.000001000.00000 58 D12 0.07756 -0.03413 0.000001000.00000 59 D13 -0.01245 0.12107 0.000001000.00000 60 D14 -0.00344 -0.03221 0.000001000.00000 61 D15 0.17038 0.09212 0.000001000.00000 62 D16 0.00418 -0.01958 0.000001000.00000 63 D17 0.05177 0.23222 0.000001000.00000 64 D18 0.05633 0.16651 0.000001000.00000 65 D19 0.00100 -0.09090 0.000001000.00000 66 D20 0.04860 0.16089 0.000001000.00000 67 D21 0.05315 0.09519 0.000001000.00000 68 D22 0.03654 0.06833 0.000001000.00000 69 D23 0.07765 0.01859 0.000001000.00000 70 D24 0.00337 0.14202 0.000001000.00000 71 D25 0.00357 -0.05843 0.000001000.00000 72 D26 0.04469 -0.10817 0.000001000.00000 73 D27 -0.02960 0.01525 0.000001000.00000 74 D28 -0.03794 -0.10269 0.000001000.00000 75 D29 0.00317 -0.15243 0.000001000.00000 76 D30 -0.07111 -0.02901 0.000001000.00000 77 D31 -0.08086 0.12215 0.000001000.00000 78 D32 -0.10007 0.08696 0.000001000.00000 79 D33 -0.00318 -0.08078 0.000001000.00000 80 D34 -0.02239 -0.11596 0.000001000.00000 81 D35 -0.05597 0.17992 0.000001000.00000 82 D36 -0.07518 0.14473 0.000001000.00000 83 D37 -0.03344 0.18539 0.000001000.00000 84 D38 0.06465 -0.06310 0.000001000.00000 85 D39 -0.08011 0.25713 0.000001000.00000 86 D40 -0.05400 0.14476 0.000001000.00000 87 D41 0.04409 -0.10373 0.000001000.00000 88 D42 -0.10067 0.21650 0.000001000.00000 RFO step: Lambda0=1.123674240D-06 Lambda=-2.05499862D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123907 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00003 0.00000 -0.00005 -0.00005 2.02998 R2 2.03333 0.00000 0.00000 0.00004 0.00004 2.03337 R3 2.62518 -0.00016 0.00000 0.00035 0.00035 2.62553 R4 5.94762 -0.00006 0.00000 -0.00139 -0.00139 5.94622 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62534 0.00033 0.00000 0.00031 0.00031 2.62565 R7 2.02997 0.00003 0.00000 0.00006 0.00006 2.03003 R8 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R9 5.94686 -0.00001 0.00000 0.00019 0.00019 5.94705 R10 2.02991 0.00004 0.00000 0.00020 0.00020 2.03010 R11 2.03341 -0.00006 0.00000 -0.00017 -0.00017 2.03324 R12 2.62552 -0.00046 0.00000 -0.00039 -0.00039 2.62514 R13 2.03301 0.00002 0.00000 0.00008 0.00008 2.03309 R14 2.62608 -0.00015 0.00000 -0.00106 -0.00106 2.62503 R15 2.03007 0.00000 0.00000 -0.00002 -0.00002 2.03005 R16 2.03340 -0.00003 0.00000 -0.00011 -0.00011 2.03329 A1 1.98653 0.00001 0.00000 -0.00010 -0.00010 1.98644 A2 2.07515 -0.00004 0.00000 -0.00026 -0.00026 2.07490 A3 1.69429 -0.00001 0.00000 0.00118 0.00118 1.69547 A4 2.07703 0.00006 0.00000 -0.00007 -0.00007 2.07696 A5 2.45437 0.00000 0.00000 -0.00100 -0.00100 2.45337 A6 1.00734 -0.00006 0.00000 0.00023 0.00023 1.00758 A7 2.06274 0.00000 0.00000 -0.00010 -0.00010 2.06264 A8 2.10327 0.00004 0.00000 0.00019 0.00019 2.10346 A9 2.06290 -0.00003 0.00000 -0.00022 -0.00022 2.06268 A10 2.07425 0.00006 0.00000 0.00029 0.00029 2.07455 A11 2.07721 -0.00011 0.00000 0.00014 0.00014 2.07736 A12 1.00824 0.00012 0.00000 -0.00035 -0.00035 1.00789 A13 1.98663 -0.00001 0.00000 -0.00004 -0.00004 1.98659 A14 1.69352 0.00007 0.00000 -0.00034 -0.00034 1.69318 A15 2.45504 -0.00007 0.00000 0.00026 0.00026 2.45530 A16 1.69457 -0.00006 0.00000 0.00081 0.00081 1.69538 A17 2.45390 0.00002 0.00000 -0.00040 -0.00040 2.45350 A18 1.00695 0.00000 0.00000 0.00065 0.00065 1.00761 A19 1.98637 0.00003 0.00000 0.00020 0.00020 1.98657 A20 2.07453 0.00002 0.00000 0.00034 0.00034 2.07486 A21 2.07807 -0.00002 0.00000 -0.00133 -0.00133 2.07674 A22 2.06249 0.00009 0.00000 0.00061 0.00061 2.06311 A23 2.10368 -0.00010 0.00000 -0.00089 -0.00089 2.10279 A24 2.06291 0.00000 0.00000 -0.00006 -0.00006 2.06285 A25 1.00761 0.00022 0.00000 0.00055 0.00055 1.00816 A26 1.69477 -0.00006 0.00000 -0.00183 -0.00183 1.69294 A27 2.45461 -0.00005 0.00000 0.00023 0.00023 2.45484 A28 2.07478 0.00001 0.00000 0.00037 0.00037 2.07514 A29 2.07723 -0.00016 0.00000 0.00033 0.00033 2.07756 A30 1.98605 0.00008 0.00000 0.00040 0.00040 1.98645 D1 2.87091 0.00002 0.00000 -0.00031 -0.00031 2.87060 D2 -0.62479 0.00004 0.00000 -0.00077 -0.00077 -0.62555 D3 0.31472 -0.00004 0.00000 0.00051 0.00051 0.31523 D4 3.10221 -0.00002 0.00000 0.00005 0.00005 3.10226 D5 -2.02479 -0.00001 0.00000 0.00164 0.00164 -2.02315 D6 0.76270 0.00001 0.00000 0.00119 0.00119 0.76389 D7 -1.05008 0.00001 0.00000 0.00090 0.00090 -1.04918 D8 -3.14085 0.00000 0.00000 -0.00063 -0.00063 -3.14148 D9 0.65591 0.00002 0.00000 0.00196 0.00196 0.65787 D10 1.43603 0.00000 0.00000 0.00141 0.00141 1.43745 D11 -0.65474 0.00000 0.00000 -0.00011 -0.00011 -0.65485 D12 -3.14116 0.00002 0.00000 0.00248 0.00248 -3.13868 D13 3.14151 0.00003 0.00000 0.00203 0.00203 -3.13964 D14 1.05074 0.00002 0.00000 0.00051 0.00051 1.05125 D15 -1.43568 0.00004 0.00000 0.00310 0.00310 -1.43259 D16 0.62433 0.00004 0.00000 -0.00016 -0.00016 0.62417 D17 -3.10377 -0.00006 0.00000 0.00056 0.00056 -3.10322 D18 -0.76338 -0.00009 0.00000 0.00076 0.00076 -0.76262 D19 -2.87140 0.00007 0.00000 -0.00059 -0.00059 -2.87199 D20 -0.31632 -0.00004 0.00000 0.00013 0.00013 -0.31619 D21 2.02408 -0.00006 0.00000 0.00033 0.00033 2.02441 D22 -1.05150 0.00005 0.00000 0.00155 0.00155 -1.04995 D23 1.43397 0.00004 0.00000 0.00307 0.00307 1.43704 D24 3.14094 -0.00001 0.00000 0.00182 0.00182 -3.14043 D25 3.14086 0.00005 0.00000 0.00089 0.00090 -3.14143 D26 -0.65685 0.00004 0.00000 0.00242 0.00242 -0.65443 D27 1.05012 -0.00001 0.00000 0.00117 0.00117 1.05128 D28 0.65499 0.00005 0.00000 0.00126 0.00126 0.65625 D29 3.14047 0.00004 0.00000 0.00278 0.00278 -3.13994 D30 -1.43575 -0.00001 0.00000 0.00154 0.00154 -1.43422 D31 -2.02451 -0.00003 0.00000 0.00139 0.00139 -2.02312 D32 0.76352 -0.00008 0.00000 0.00034 0.00034 0.76386 D33 2.87061 0.00006 0.00000 0.00009 0.00009 2.87070 D34 -0.62455 0.00001 0.00000 -0.00096 -0.00096 -0.62551 D35 0.31402 0.00000 0.00000 0.00147 0.00147 0.31549 D36 3.10205 -0.00004 0.00000 0.00042 0.00042 3.10247 D37 -0.76410 0.00001 0.00000 0.00139 0.00139 -0.76271 D38 0.62449 0.00007 0.00000 -0.00101 -0.00101 0.62348 D39 -3.10388 -0.00002 0.00000 0.00114 0.00114 -3.10274 D40 2.02385 -0.00002 0.00000 0.00047 0.00047 2.02432 D41 -2.87075 0.00004 0.00000 -0.00193 -0.00193 -2.87268 D42 -0.31593 -0.00005 0.00000 0.00022 0.00022 -0.31571 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003914 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-4.656089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498749 -0.122795 -0.462946 2 1 0 1.525280 -1.193549 -0.545010 3 1 0 2.221152 0.378512 -1.083131 4 6 0 1.142318 0.448498 0.752344 5 1 0 1.359180 1.490886 0.906787 6 6 0 0.178625 -0.147434 1.556510 7 1 0 0.125510 -1.219704 1.594200 8 1 0 -0.104723 0.334335 2.475952 9 6 0 -0.178937 0.145746 -1.556381 10 1 0 -0.125935 1.217974 -1.596445 11 1 0 0.104434 -0.337983 -2.474730 12 6 0 -1.142815 -0.448787 -0.751868 13 1 0 -1.360352 -1.491272 -0.904815 14 6 0 -1.498545 0.124583 0.462344 15 1 0 -1.522507 1.195498 0.543513 16 1 0 -2.221435 -0.374507 1.083677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.076013 1.801440 0.000000 4 C 1.389370 2.127465 2.130200 0.000000 5 H 2.121229 3.056385 2.437241 1.075850 0.000000 6 C 2.412786 2.706330 3.378793 1.389432 2.121307 7 H 2.705706 2.556611 3.756875 2.127327 3.056432 8 H 3.378937 3.757333 4.251908 2.130486 2.437807 9 C 2.020482 2.391848 2.457351 2.677235 3.200375 10 H 2.392087 3.106038 2.544996 2.778016 2.923391 11 H 2.457173 2.544527 2.632567 3.479909 4.043984 12 C 2.677240 2.777803 3.480005 2.879169 3.573996 13 H 3.200381 2.923178 4.044139 3.573828 4.423915 14 C 3.146606 3.449021 4.035978 2.676412 3.198579 15 H 3.446570 4.022615 4.162742 2.775412 2.919477 16 H 4.036728 4.166692 4.999868 3.478786 4.041260 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.075993 1.801536 0.000000 9 C 3.147045 3.447217 4.037423 0.000000 10 H 3.449380 4.023148 4.167216 1.074285 0.000000 11 H 4.036423 4.163421 5.000502 1.075945 1.801516 12 C 2.676869 2.776149 3.479906 1.389162 2.127310 13 H 3.198823 2.920037 4.042157 2.121345 3.056494 14 C 2.020913 2.392856 2.457916 2.411859 2.705213 15 H 2.392379 3.106945 2.546770 2.704942 2.555453 16 H 2.456709 2.546202 2.630847 3.378219 3.756351 11 12 13 14 15 11 H 0.000000 12 C 2.129826 0.000000 13 H 2.437274 1.075867 0.000000 14 C 3.377857 1.389104 2.121134 0.000000 15 H 3.756101 2.127405 3.056581 1.074254 0.000000 16 H 4.251266 2.130297 2.437772 1.075972 1.801442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974229 1.208813 0.255908 2 1 0 -0.820257 1.281441 1.316554 3 1 0 -1.295602 2.128732 -0.200460 4 6 0 -1.412503 0.003141 -0.277592 5 1 0 -1.804230 0.003428 -1.279592 6 6 0 -0.980053 -1.203966 0.257573 7 1 0 -0.825292 -1.275165 1.318226 8 1 0 -1.306362 -2.123161 -0.196702 9 6 0 0.980335 1.203743 -0.255950 10 1 0 0.826968 1.276864 -1.316714 11 1 0 1.306267 2.122018 0.200337 12 6 0 1.412577 -0.003741 0.277827 13 1 0 1.804058 -0.005649 1.279939 14 6 0 0.974056 -1.208107 -0.257722 15 1 0 0.818424 -1.278574 -1.318305 16 1 0 1.294935 -2.129231 0.196460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906578 4.0332149 2.4715024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7543163065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000063 -0.000024 0.002342 Ang= -0.27 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322002 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 -0.000085786 -0.000023820 0.000020862 2 1 0.000011529 -0.000018867 0.000030437 3 1 -0.000011867 -0.000004545 0.000012239 4 6 -0.000098959 -0.000060042 0.000084480 5 1 0.000005936 0.000002553 0.000013830 6 6 0.000223931 0.000051795 -0.000202937 7 1 -0.000020057 0.000008154 0.000007275 8 1 -0.000012273 0.000028056 -0.000032804 9 6 0.000133052 0.000077231 -0.000091300 10 1 -0.000021803 -0.000034817 0.000000726 11 1 0.000036569 0.000013526 -0.000043918 12 6 -0.000044721 -0.000011260 0.000098764 13 1 -0.000003442 0.000023758 -0.000017127 14 6 -0.000046891 -0.000016221 0.000202638 15 1 -0.000025040 -0.000020472 -0.000047091 16 1 -0.000040178 -0.000015031 -0.000036075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223931 RMS 0.000068803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273725 RMS 0.000047320 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10586 0.00366 0.00965 0.01883 0.02084 Eigenvalues --- 0.02282 0.02561 0.02740 0.03024 0.03307 Eigenvalues --- 0.03926 0.04226 0.05173 0.06192 0.07477 Eigenvalues --- 0.09063 0.09105 0.09492 0.11325 0.11659 Eigenvalues --- 0.12469 0.12851 0.15084 0.15274 0.16424 Eigenvalues --- 0.16903 0.19208 0.29829 0.36003 0.36040 Eigenvalues --- 0.36051 0.36058 0.36062 0.36081 0.36108 Eigenvalues --- 0.36119 0.36376 0.36403 0.44282 0.47635 Eigenvalues --- 0.50523 0.508011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 A18 D17 A6 1 0.24276 0.23900 0.22739 0.22377 0.22354 D42 A12 D5 D37 D4 1 0.20409 -0.20205 0.19262 0.19080 0.17787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00103 0.00909 0.00008 -0.10586 2 R2 0.00142 0.00590 -0.00002 0.00366 3 R3 0.01460 0.13068 0.00000 0.00965 4 R4 -0.65293 -0.07708 0.00001 0.01883 5 R5 -0.00006 0.00027 -0.00001 0.02084 6 R6 -0.03028 -0.12636 0.00000 0.02282 7 R7 -0.00165 -0.00683 0.00003 0.02561 8 R8 -0.00181 0.00032 0.00003 0.02740 9 R9 0.59723 0.03803 0.00000 0.03024 10 R10 -0.00164 0.00563 0.00003 0.03307 11 R11 -0.00181 0.00693 -0.00002 0.03926 12 R12 -0.03027 0.15670 0.00005 0.04226 13 R13 -0.00006 -0.00407 0.00000 0.05173 14 R14 0.01465 -0.10967 0.00003 0.06192 15 R15 0.00111 -0.00633 -0.00003 0.07477 16 R16 0.00133 0.00036 0.00001 0.09063 17 A1 -0.01628 -0.05090 -0.00007 0.09105 18 A2 -0.02577 -0.01766 0.00000 0.09492 19 A3 0.00563 0.06939 -0.00002 0.11325 20 A4 0.01064 -0.08899 -0.00004 0.11659 21 A5 -0.01009 -0.01683 -0.00006 0.12469 22 A6 0.06179 0.22354 -0.00002 0.12851 23 A7 0.01279 -0.00364 -0.00001 0.15084 24 A8 -0.00553 -0.01892 0.00000 0.15274 25 A9 -0.00909 0.00288 0.00003 0.16424 26 A10 0.01497 0.07065 0.00012 0.16903 27 A11 -0.01239 0.03806 0.00006 0.19208 28 A12 -0.04466 -0.20205 0.00004 0.29829 29 A13 0.01986 0.03336 -0.00002 0.36003 30 A14 -0.00794 -0.01865 0.00001 0.36040 31 A15 0.00633 -0.00914 0.00001 0.36051 32 A16 -0.02446 0.04638 0.00001 0.36058 33 A17 0.03132 -0.01987 0.00000 0.36062 34 A18 -0.06228 0.22739 0.00002 0.36081 35 A19 0.01591 -0.04848 -0.00004 0.36108 36 A20 0.00294 0.00337 0.00001 0.36119 37 A21 0.00709 -0.08659 0.00002 0.36376 38 A22 0.00414 -0.00973 -0.00002 0.36403 39 A23 -0.02191 -0.02112 -0.00001 0.44282 40 A24 0.01091 0.01910 -0.00024 0.47635 41 A25 0.11489 -0.16938 0.00030 0.50523 42 A26 0.03144 -0.07047 -0.00001 0.50801 43 A27 0.03549 0.01391 0.000001000.00000 44 A28 0.03065 0.04414 0.000001000.00000 45 A29 0.04142 0.12079 0.000001000.00000 46 A30 -0.12815 -0.00340 0.000001000.00000 47 D1 -0.01993 -0.06630 0.000001000.00000 48 D2 -0.02746 -0.12744 0.000001000.00000 49 D3 0.04295 0.23900 0.000001000.00000 50 D4 0.03543 0.17787 0.000001000.00000 51 D5 0.04870 0.19262 0.000001000.00000 52 D6 0.04117 0.13148 0.000001000.00000 53 D7 -0.06063 0.00755 0.000001000.00000 54 D8 -0.05149 -0.12920 0.000001000.00000 55 D9 0.12237 0.00592 0.000001000.00000 56 D10 -0.10531 0.00598 0.000001000.00000 57 D11 -0.09617 -0.13078 0.000001000.00000 58 D12 0.07769 0.00434 0.000001000.00000 59 D13 -0.01255 0.12277 0.000001000.00000 60 D14 -0.00341 -0.01399 0.000001000.00000 61 D15 0.17045 0.12114 0.000001000.00000 62 D16 0.00413 -0.04769 0.000001000.00000 63 D17 0.05178 0.22377 0.000001000.00000 64 D18 0.05637 0.16733 0.000001000.00000 65 D19 0.00094 -0.11012 0.000001000.00000 66 D20 0.04860 0.16134 0.000001000.00000 67 D21 0.05318 0.10491 0.000001000.00000 68 D22 0.03663 0.08852 0.000001000.00000 69 D23 0.07779 0.03756 0.000001000.00000 70 D24 0.00354 0.16422 0.000001000.00000 71 D25 0.00358 -0.05318 0.000001000.00000 72 D26 0.04474 -0.10414 0.000001000.00000 73 D27 -0.02950 0.02252 0.000001000.00000 74 D28 -0.03793 -0.07607 0.000001000.00000 75 D29 0.00322 -0.12703 0.000001000.00000 76 D30 -0.07102 -0.00038 0.000001000.00000 77 D31 -0.08086 0.12167 0.000001000.00000 78 D32 -0.10005 0.08871 0.000001000.00000 79 D33 -0.00320 -0.09288 0.000001000.00000 80 D34 -0.02239 -0.12583 0.000001000.00000 81 D35 -0.05591 0.16414 0.000001000.00000 82 D36 -0.07510 0.13118 0.000001000.00000 83 D37 -0.03344 0.19080 0.000001000.00000 84 D38 0.06463 -0.05320 0.000001000.00000 85 D39 -0.08032 0.24276 0.000001000.00000 86 D40 -0.05398 0.15213 0.000001000.00000 87 D41 0.04410 -0.09187 0.000001000.00000 88 D42 -0.10086 0.20409 0.000001000.00000 RFO step: Lambda0=6.260653829D-08 Lambda=-8.39123535D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090379 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R2 2.03337 -0.00002 0.00000 -0.00003 -0.00003 2.03334 R3 2.62553 -0.00008 0.00000 -0.00017 -0.00017 2.62536 R4 5.94622 0.00002 0.00000 0.00022 0.00022 5.94645 R5 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R6 2.62565 -0.00027 0.00000 -0.00028 -0.00028 2.62537 R7 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R8 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R9 5.94705 -0.00005 0.00000 -0.00028 -0.00028 5.94677 R10 2.03010 -0.00004 0.00000 -0.00007 -0.00007 2.03004 R11 2.03324 0.00004 0.00000 0.00007 0.00007 2.03331 R12 2.62514 0.00023 0.00000 0.00022 0.00022 2.62536 R13 2.03309 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R14 2.62503 0.00009 0.00000 0.00027 0.00027 2.62529 R15 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R16 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 A1 1.98644 0.00002 0.00000 -0.00005 -0.00005 1.98638 A2 2.07490 0.00001 0.00000 -0.00010 -0.00010 2.07480 A3 1.69547 -0.00001 0.00000 -0.00076 -0.00076 1.69472 A4 2.07696 -0.00004 0.00000 0.00013 0.00013 2.07708 A5 2.45337 0.00000 0.00000 0.00072 0.00072 2.45409 A6 1.00758 0.00004 0.00000 0.00024 0.00024 1.00782 A7 2.06264 0.00003 0.00000 0.00016 0.00016 2.06280 A8 2.10346 -0.00005 0.00000 -0.00025 -0.00025 2.10321 A9 2.06268 0.00002 0.00000 0.00007 0.00007 2.06275 A10 2.07455 0.00001 0.00000 0.00020 0.00020 2.07475 A11 2.07736 -0.00001 0.00000 -0.00036 -0.00036 2.07699 A12 1.00789 0.00000 0.00000 -0.00011 -0.00011 1.00779 A13 1.98659 0.00001 0.00000 0.00010 0.00010 1.98669 A14 1.69318 0.00000 0.00000 0.00076 0.00076 1.69394 A15 2.45530 -0.00002 0.00000 -0.00070 -0.00070 2.45460 A16 1.69538 0.00001 0.00000 -0.00077 -0.00077 1.69462 A17 2.45350 0.00000 0.00000 0.00053 0.00053 2.45402 A18 1.00761 0.00000 0.00000 0.00013 0.00013 1.00774 A19 1.98657 -0.00001 0.00000 -0.00015 -0.00015 1.98642 A20 2.07486 -0.00001 0.00000 -0.00005 -0.00005 2.07481 A21 2.07674 0.00001 0.00000 0.00046 0.00046 2.07720 A22 2.06311 -0.00004 0.00000 -0.00020 -0.00020 2.06290 A23 2.10279 0.00007 0.00000 0.00035 0.00035 2.10315 A24 2.06285 -0.00001 0.00000 -0.00008 -0.00008 2.06278 A25 1.00816 -0.00007 0.00000 -0.00036 -0.00036 1.00779 A26 1.69294 0.00002 0.00000 0.00115 0.00115 1.69408 A27 2.45484 0.00002 0.00000 -0.00048 -0.00048 2.45436 A28 2.07514 -0.00005 0.00000 -0.00019 -0.00019 2.07496 A29 2.07756 0.00006 0.00000 -0.00032 -0.00032 2.07724 A30 1.98645 -0.00001 0.00000 0.00000 0.00000 1.98645 D1 2.87060 0.00000 0.00000 0.00033 0.00033 2.87092 D2 -0.62555 -0.00002 0.00000 0.00028 0.00028 -0.62527 D3 0.31523 0.00002 0.00000 0.00039 0.00039 0.31562 D4 3.10226 0.00000 0.00000 0.00034 0.00034 3.10261 D5 -2.02315 0.00000 0.00000 -0.00047 -0.00047 -2.02362 D6 0.76389 -0.00001 0.00000 -0.00051 -0.00051 0.76338 D7 -1.04918 -0.00004 0.00000 -0.00110 -0.00110 -1.05028 D8 -3.14148 0.00002 0.00000 -0.00020 -0.00020 3.14151 D9 0.65787 -0.00003 0.00000 -0.00182 -0.00182 0.65606 D10 1.43745 -0.00004 0.00000 -0.00157 -0.00157 1.43587 D11 -0.65485 0.00003 0.00000 -0.00067 -0.00067 -0.65552 D12 -3.13868 -0.00002 0.00000 -0.00229 -0.00229 -3.14097 D13 -3.13964 -0.00006 0.00000 -0.00142 -0.00143 -3.14107 D14 1.05125 0.00001 0.00000 -0.00053 -0.00053 1.05072 D15 -1.43259 -0.00005 0.00000 -0.00214 -0.00214 -1.43473 D16 0.62417 0.00001 0.00000 0.00046 0.00046 0.62462 D17 -3.10322 0.00003 0.00000 0.00037 0.00037 -3.10285 D18 -0.76262 0.00002 0.00000 -0.00036 -0.00036 -0.76298 D19 -2.87199 0.00000 0.00000 0.00043 0.00043 -2.87156 D20 -0.31619 0.00002 0.00000 0.00034 0.00034 -0.31585 D21 2.02441 0.00000 0.00000 -0.00039 -0.00039 2.02402 D22 -1.04995 0.00000 0.00000 -0.00043 -0.00043 -1.05038 D23 1.43704 -0.00001 0.00000 -0.00150 -0.00150 1.43554 D24 -3.14043 0.00002 0.00000 -0.00084 -0.00084 -3.14127 D25 -3.14143 -0.00002 0.00000 -0.00019 -0.00019 3.14156 D26 -0.65443 -0.00002 0.00000 -0.00126 -0.00127 -0.65570 D27 1.05128 0.00000 0.00000 -0.00060 -0.00060 1.05068 D28 0.65625 -0.00001 0.00000 -0.00082 -0.00082 0.65543 D29 -3.13994 -0.00001 0.00000 -0.00190 -0.00190 3.14135 D30 -1.43422 0.00001 0.00000 -0.00123 -0.00123 -1.43545 D31 -2.02312 0.00000 0.00000 -0.00062 -0.00062 -2.02374 D32 0.76386 0.00003 0.00000 -0.00041 -0.00041 0.76345 D33 2.87070 -0.00001 0.00000 0.00029 0.00029 2.87099 D34 -0.62551 0.00001 0.00000 0.00051 0.00051 -0.62500 D35 0.31549 0.00000 0.00000 -0.00013 -0.00013 0.31536 D36 3.10247 0.00002 0.00000 0.00008 0.00008 3.10255 D37 -0.76271 -0.00002 0.00000 -0.00039 -0.00039 -0.76310 D38 0.62348 0.00000 0.00000 0.00107 0.00107 0.62455 D39 -3.10274 -0.00001 0.00000 0.00014 0.00014 -3.10260 D40 2.02432 0.00000 0.00000 -0.00020 -0.00020 2.02412 D41 -2.87268 0.00002 0.00000 0.00126 0.00126 -2.87142 D42 -0.31571 0.00001 0.00000 0.00033 0.00033 -0.31538 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-3.882709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498578 -0.123457 -0.462883 2 1 0 1.524441 -1.194292 -0.544361 3 1 0 2.221278 0.377002 -1.083381 4 6 0 1.142551 0.448564 0.752078 5 1 0 1.359691 1.490962 0.906078 6 6 0 0.178834 -0.146803 1.556383 7 1 0 0.125586 -1.219027 1.594916 8 1 0 -0.104378 0.335812 2.475414 9 6 0 -0.178814 0.146366 -1.556346 10 1 0 -0.125683 1.218583 -1.595598 11 1 0 0.104842 -0.336585 -2.475061 12 6 0 -1.142656 -0.448646 -0.751940 13 1 0 -1.360063 -1.491039 -0.905568 14 6 0 -1.498747 0.123908 0.462713 15 1 0 -1.523934 1.194764 0.544084 16 1 0 -2.221524 -0.376111 1.083469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075997 1.801413 0.000000 4 C 1.389279 2.127338 2.130184 0.000000 5 H 2.121248 3.056387 2.437455 1.075853 0.000000 6 C 2.412407 2.705738 3.378506 1.389286 2.121224 7 H 2.705535 2.556152 3.756662 2.127311 3.056396 8 H 3.378460 3.756769 4.251517 2.130125 2.437352 9 C 2.020423 2.392186 2.457098 2.676967 3.199761 10 H 2.392140 3.106440 2.545358 2.777216 2.922141 11 H 2.456987 2.545295 2.631593 3.479616 4.043103 12 C 2.676830 2.777136 3.479598 2.879102 3.573912 13 H 3.199700 2.922139 4.043167 3.573923 4.423964 14 C 3.146725 3.448408 4.036465 2.676862 3.199387 15 H 3.447792 4.023045 4.164612 2.776728 2.921312 16 H 4.036608 4.165514 5.000091 3.479498 4.042590 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075985 1.801579 0.000000 9 C 3.146894 3.447812 4.036895 0.000000 10 H 3.448477 4.022991 4.165679 1.074250 0.000000 11 H 4.036587 4.164595 5.000310 1.075983 1.801429 12 C 2.676902 2.776628 3.479830 1.389280 2.127356 13 H 3.199435 2.921227 4.042917 2.121310 3.056450 14 C 2.020811 2.392450 2.457669 2.412329 2.705599 15 H 2.392482 3.106695 2.546168 2.705604 2.556152 16 H 2.457224 2.545783 2.631854 3.378502 3.756728 11 12 13 14 15 11 H 0.000000 12 C 2.130247 0.000000 13 H 2.437625 1.075848 0.000000 14 C 3.378472 1.389245 2.121198 0.000000 15 H 3.756751 2.127404 3.056449 1.074238 0.000000 16 H 4.251668 2.130246 2.437509 1.075994 1.801449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976142 1.206921 0.256530 2 1 0 -0.822064 1.278980 1.317220 3 1 0 -1.299107 2.126681 -0.199000 4 6 0 -1.412526 0.000973 -0.277653 5 1 0 -1.804234 0.001075 -1.279664 6 6 0 -0.978078 -1.205485 0.256979 7 1 0 -0.823555 -1.277171 1.317625 8 1 0 -1.302751 -2.124834 -0.198134 9 6 0 0.978047 1.205492 -0.256550 10 1 0 0.824014 1.277716 -1.317243 11 1 0 1.302221 2.124817 0.198963 12 6 0 1.412502 -0.001116 0.277723 13 1 0 1.804228 -0.001675 1.279721 14 6 0 0.976273 -1.206836 -0.257015 15 1 0 0.821690 -1.278435 -1.317659 16 1 0 1.299107 -2.126850 0.198086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905706 4.0333895 2.4715128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7549782720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000002 -0.000865 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322441 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 -0.000012204 -0.000024837 -0.000052116 2 1 -0.000002913 -0.000003176 0.000013667 3 1 0.000000186 0.000005806 0.000007999 4 6 -0.000062034 -0.000008326 0.000037663 5 1 0.000009200 -0.000003268 0.000004867 6 6 0.000087217 0.000029911 -0.000051102 7 1 -0.000001405 0.000004625 0.000011988 8 1 -0.000026598 -0.000005581 -0.000003502 9 6 0.000075595 0.000026105 0.000023492 10 1 -0.000018939 -0.000004662 0.000003894 11 1 -0.000017622 -0.000010607 -0.000006303 12 6 -0.000032478 0.000021153 0.000042798 13 1 0.000003861 0.000000659 -0.000006915 14 6 -0.000002758 -0.000018130 0.000008859 15 1 0.000004680 -0.000002088 -0.000017905 16 1 -0.000003788 -0.000007583 -0.000017383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087217 RMS 0.000026461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063714 RMS 0.000013165 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12123 0.00460 0.00962 0.01765 0.02150 Eigenvalues --- 0.02279 0.02597 0.02760 0.03061 0.03442 Eigenvalues --- 0.03746 0.04119 0.05265 0.06135 0.07461 Eigenvalues --- 0.09053 0.09100 0.09490 0.11331 0.11441 Eigenvalues --- 0.12430 0.12835 0.15092 0.15288 0.16624 Eigenvalues --- 0.17045 0.19514 0.29898 0.36002 0.36040 Eigenvalues --- 0.36051 0.36059 0.36061 0.36083 0.36117 Eigenvalues --- 0.36130 0.36377 0.36404 0.44289 0.47679 Eigenvalues --- 0.50898 0.515991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D3 A18 D17 A6 1 0.24835 0.24548 0.23645 0.23253 0.23060 A12 D42 D37 D5 D35 1 -0.20764 0.20267 0.19109 0.18817 0.18173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00103 0.00964 0.00006 -0.12123 2 R2 0.00141 0.00564 -0.00001 0.00460 3 R3 0.01461 0.13627 -0.00001 0.00962 4 R4 -0.65298 -0.07996 0.00001 0.01765 5 R5 -0.00006 0.00012 0.00000 0.02150 6 R6 -0.03030 -0.13713 0.00000 0.02279 7 R7 -0.00165 -0.00753 -0.00001 0.02597 8 R8 -0.00181 0.00098 0.00001 0.02760 9 R9 0.59727 0.02650 0.00000 0.03061 10 R10 -0.00165 0.00442 0.00001 0.03442 11 R11 -0.00181 0.00842 0.00002 0.03746 12 R12 -0.03029 0.16252 0.00001 0.04119 13 R13 -0.00006 -0.00433 0.00001 0.05265 14 R14 0.01463 -0.11663 0.00001 0.06135 15 R15 0.00111 -0.00736 -0.00002 0.07461 16 R16 0.00133 -0.00019 -0.00001 0.09053 17 A1 -0.01628 -0.04727 -0.00001 0.09100 18 A2 -0.02574 -0.01969 0.00000 0.09490 19 A3 0.00561 0.05609 0.00000 0.11331 20 A4 0.01060 -0.09081 -0.00002 0.11441 21 A5 -0.01008 -0.00913 -0.00001 0.12430 22 A6 0.06179 0.23060 0.00000 0.12835 23 A7 0.01282 -0.00516 0.00000 0.15092 24 A8 -0.00558 -0.01958 0.00001 0.15288 25 A9 -0.00908 0.00363 0.00002 0.16624 26 A10 0.01498 0.07223 0.00000 0.17045 27 A11 -0.01243 0.03644 0.00005 0.19514 28 A12 -0.04463 -0.20764 0.00002 0.29898 29 A13 0.01987 0.02888 0.00000 0.36002 30 A14 -0.00794 0.00053 0.00000 0.36040 31 A15 0.00630 -0.01848 0.00000 0.36051 32 A16 -0.02444 0.03289 0.00000 0.36059 33 A17 0.03133 -0.00653 0.00000 0.36061 34 A18 -0.06230 0.23645 0.00001 0.36083 35 A19 0.01591 -0.04357 -0.00001 0.36117 36 A20 0.00292 0.00651 0.00000 0.36130 37 A21 0.00711 -0.09944 0.00000 0.36377 38 A22 0.00413 -0.01297 0.00000 0.36404 39 A23 -0.02191 -0.01941 -0.00002 0.44289 40 A24 0.01092 0.01862 -0.00006 0.47679 41 A25 0.11490 -0.17554 0.00003 0.50898 42 A26 0.03153 -0.05914 0.00002 0.51599 43 A27 0.03547 0.00853 0.000001000.00000 44 A28 0.03060 0.03834 0.000001000.00000 45 A29 0.04144 0.11455 0.000001000.00000 46 A30 -0.12813 0.00225 0.000001000.00000 47 D1 -0.01993 -0.05901 0.000001000.00000 48 D2 -0.02745 -0.12447 0.000001000.00000 49 D3 0.04298 0.24548 0.000001000.00000 50 D4 0.03546 0.18002 0.000001000.00000 51 D5 0.04868 0.18817 0.000001000.00000 52 D6 0.04116 0.12271 0.000001000.00000 53 D7 -0.06060 -0.00942 0.000001000.00000 54 D8 -0.05154 -0.13279 0.000001000.00000 55 D9 0.12227 -0.02574 0.000001000.00000 56 D10 -0.10532 -0.01726 0.000001000.00000 57 D11 -0.09625 -0.14063 0.000001000.00000 58 D12 0.07756 -0.03358 0.000001000.00000 59 D13 -0.01251 0.10127 0.000001000.00000 60 D14 -0.00345 -0.02210 0.000001000.00000 61 D15 0.17036 0.08495 0.000001000.00000 62 D16 0.00415 -0.02909 0.000001000.00000 63 D17 0.05176 0.23253 0.000001000.00000 64 D18 0.05636 0.16467 0.000001000.00000 65 D19 0.00098 -0.09629 0.000001000.00000 66 D20 0.04859 0.16533 0.000001000.00000 67 D21 0.05319 0.09747 0.000001000.00000 68 D22 0.03658 0.08318 0.000001000.00000 69 D23 0.07771 0.03873 0.000001000.00000 70 D24 0.00345 0.14850 0.000001000.00000 71 D25 0.00358 -0.04883 0.000001000.00000 72 D26 0.04471 -0.09328 0.000001000.00000 73 D27 -0.02955 0.01648 0.000001000.00000 74 D28 -0.03792 -0.08579 0.000001000.00000 75 D29 0.00321 -0.13024 0.000001000.00000 76 D30 -0.07106 -0.02048 0.000001000.00000 77 D31 -0.08083 0.11738 0.000001000.00000 78 D32 -0.10004 0.07796 0.000001000.00000 79 D33 -0.00317 -0.08273 0.000001000.00000 80 D34 -0.02238 -0.12215 0.000001000.00000 81 D35 -0.05592 0.18173 0.000001000.00000 82 D36 -0.07513 0.14230 0.000001000.00000 83 D37 -0.03345 0.19109 0.000001000.00000 84 D38 0.06466 -0.03705 0.000001000.00000 85 D39 -0.08016 0.24835 0.000001000.00000 86 D40 -0.05401 0.14541 0.000001000.00000 87 D41 0.04410 -0.08274 0.000001000.00000 88 D42 -0.10072 0.20267 0.000001000.00000 RFO step: Lambda0=3.107616441D-08 Lambda=-1.01536880D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038512 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62536 0.00003 0.00000 -0.00001 -0.00001 2.62535 R4 5.94645 -0.00001 0.00000 -0.00012 -0.00012 5.94633 R5 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62537 -0.00006 0.00000 -0.00002 -0.00002 2.62535 R7 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 5.94677 -0.00003 0.00000 -0.00028 -0.00028 5.94649 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R12 2.62536 0.00003 0.00000 -0.00010 -0.00010 2.62526 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62529 -0.00004 0.00000 -0.00001 -0.00001 2.62528 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 A1 1.98638 0.00001 0.00000 0.00008 0.00008 1.98647 A2 2.07480 0.00000 0.00000 0.00003 0.00003 2.07482 A3 1.69472 0.00000 0.00000 -0.00045 -0.00045 1.69426 A4 2.07708 -0.00002 0.00000 0.00004 0.00004 2.07712 A5 2.45409 -0.00001 0.00000 0.00029 0.00029 2.45437 A6 1.00782 0.00002 0.00000 0.00002 0.00002 1.00784 A7 2.06280 0.00000 0.00000 0.00002 0.00002 2.06282 A8 2.10321 0.00000 0.00000 -0.00002 -0.00002 2.10319 A9 2.06275 0.00000 0.00000 0.00003 0.00003 2.06278 A10 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07473 A11 2.07699 0.00002 0.00000 0.00007 0.00007 2.07706 A12 1.00779 -0.00002 0.00000 -0.00006 -0.00006 1.00773 A13 1.98669 -0.00001 0.00000 -0.00011 -0.00011 1.98658 A14 1.69394 0.00001 0.00000 0.00044 0.00044 1.69438 A15 2.45460 0.00000 0.00000 -0.00033 -0.00033 2.45427 A16 1.69462 -0.00001 0.00000 -0.00031 -0.00031 1.69431 A17 2.45402 0.00000 0.00000 0.00031 0.00031 2.45433 A18 1.00774 0.00002 0.00000 0.00008 0.00008 1.00781 A19 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A20 2.07481 0.00000 0.00000 -0.00011 -0.00011 2.07470 A21 2.07720 -0.00002 0.00000 -0.00006 -0.00006 2.07714 A22 2.06290 -0.00001 0.00000 -0.00006 -0.00006 2.06285 A23 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A24 2.06278 0.00001 0.00000 0.00004 0.00004 2.06282 A25 1.00779 -0.00002 0.00000 -0.00005 -0.00005 1.00774 A26 1.69408 0.00000 0.00000 0.00040 0.00040 1.69449 A27 2.45436 0.00001 0.00000 -0.00018 -0.00018 2.45418 A28 2.07496 -0.00002 0.00000 -0.00012 -0.00012 2.07484 A29 2.07724 0.00002 0.00000 -0.00026 -0.00026 2.07698 A30 1.98645 0.00000 0.00000 0.00010 0.00010 1.98656 D1 2.87092 0.00000 0.00000 0.00028 0.00028 2.87120 D2 -0.62527 0.00000 0.00000 0.00039 0.00039 -0.62488 D3 0.31562 0.00000 0.00000 -0.00002 -0.00002 0.31560 D4 3.10261 0.00001 0.00000 0.00010 0.00010 3.10271 D5 -2.02362 0.00000 0.00000 -0.00035 -0.00035 -2.02396 D6 0.76338 0.00001 0.00000 -0.00023 -0.00023 0.76314 D7 -1.05028 -0.00001 0.00000 -0.00029 -0.00029 -1.05058 D8 3.14151 0.00000 0.00000 0.00011 0.00011 -3.14157 D9 0.65606 -0.00001 0.00000 -0.00070 -0.00070 0.65536 D10 1.43587 -0.00001 0.00000 -0.00056 -0.00056 1.43531 D11 -0.65552 0.00001 0.00000 -0.00016 -0.00016 -0.65569 D12 -3.14097 -0.00001 0.00000 -0.00097 -0.00097 3.14125 D13 -3.14107 -0.00001 0.00000 -0.00062 -0.00062 3.14150 D14 1.05072 0.00000 0.00000 -0.00022 -0.00022 1.05050 D15 -1.43473 -0.00001 0.00000 -0.00102 -0.00102 -1.43575 D16 0.62462 0.00000 0.00000 0.00034 0.00034 0.62497 D17 -3.10285 0.00001 0.00000 0.00020 0.00020 -3.10265 D18 -0.76298 0.00000 0.00000 -0.00023 -0.00023 -0.76321 D19 -2.87156 0.00000 0.00000 0.00045 0.00045 -2.87111 D20 -0.31585 0.00002 0.00000 0.00031 0.00031 -0.31554 D21 2.02402 0.00000 0.00000 -0.00012 -0.00012 2.02390 D22 -1.05038 -0.00001 0.00000 -0.00045 -0.00045 -1.05083 D23 1.43554 0.00000 0.00000 -0.00035 -0.00035 1.43519 D24 -3.14127 0.00000 0.00000 -0.00050 -0.00050 3.14142 D25 3.14156 -0.00001 0.00000 -0.00016 -0.00016 3.14141 D26 -0.65570 0.00000 0.00000 -0.00005 -0.00005 -0.65575 D27 1.05068 0.00000 0.00000 -0.00021 -0.00021 1.05047 D28 0.65543 0.00000 0.00000 -0.00024 -0.00024 0.65519 D29 3.14135 0.00001 0.00000 -0.00013 -0.00013 3.14122 D30 -1.43545 0.00001 0.00000 -0.00029 -0.00029 -1.43574 D31 -2.02374 0.00000 0.00000 -0.00025 -0.00025 -2.02400 D32 0.76345 0.00001 0.00000 -0.00029 -0.00029 0.76316 D33 2.87099 -0.00001 0.00000 0.00003 0.00003 2.87103 D34 -0.62500 -0.00001 0.00000 -0.00001 -0.00001 -0.62500 D35 0.31536 0.00001 0.00000 0.00015 0.00015 0.31551 D36 3.10255 0.00001 0.00000 0.00011 0.00011 3.10266 D37 -0.76310 0.00001 0.00000 -0.00015 -0.00015 -0.76326 D38 0.62455 0.00000 0.00000 0.00045 0.00045 0.62500 D39 -3.10260 0.00000 0.00000 -0.00002 -0.00002 -3.10263 D40 2.02412 0.00000 0.00000 -0.00021 -0.00021 2.02391 D41 -2.87142 0.00000 0.00000 0.00039 0.00039 -2.87103 D42 -0.31538 0.00000 0.00000 -0.00008 -0.00008 -0.31547 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-3.523152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0746 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 1.3161 1.5089 -DE/DX = 0.0 ! ! R4 R(1,14) 3.1467 5.9359 1.5528 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 1.5089 1.3161 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 1.0848 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(6,9) 3.1469 1.5528 5.9359 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 1.0848 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 1.5089 1.3161 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3892 1.3161 1.5089 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 1.0746 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 1.0734 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8114 116.3095 107.7151 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8771 121.8227 109.9611 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.1001 95.2423 109.4122 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0082 121.8675 109.9726 -DE/DX = 0.0 ! ! A5 A(3,1,14) 140.6087 145.9728 108.3445 -DE/DX = 0.0 ! ! A6 A(4,1,14) 57.7438 29.3677 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1898 119.6796 115.5066 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.505 124.8058 124.8058 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.187 115.5066 119.6796 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8743 109.9611 121.8227 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0029 109.9726 121.8675 -DE/DX = 0.0 ! ! A12 A(4,6,9) 57.7419 111.3488 29.3677 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.829 107.7151 116.3095 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.0557 109.4122 95.2423 -DE/DX = 0.0 ! ! A15 A(8,6,9) 140.6382 108.3445 145.9728 -DE/DX = 0.0 ! ! A16 A(6,9,10) 97.0945 109.4122 95.2423 -DE/DX = 0.0 ! ! A17 A(6,9,11) 140.6053 108.3445 145.9728 -DE/DX = 0.0 ! ! A18 A(6,9,12) 57.7391 111.3488 29.3677 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8135 107.7151 116.3095 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.878 109.9611 121.8227 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0151 109.9726 121.8675 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1957 115.5066 119.6796 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5013 124.8058 124.8058 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1883 119.6796 115.5066 -DE/DX = 0.0 ! ! A25 A(1,14,12) 57.7423 29.3677 111.3488 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.0639 95.2423 108.3445 -DE/DX = 0.0 ! ! A27 A(1,14,16) 140.6244 145.9728 109.4122 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8863 121.8227 109.9726 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.017 121.8675 109.9611 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8155 116.3095 107.7151 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4918 179.9897 174.2691 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8253 -1.0921 -6.7722 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0835 0.1899 55.8156 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7664 179.1081 -125.2258 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -115.9446 -152.081 -64.2899 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 43.7382 26.8372 114.6688 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -60.1768 -23.5562 -58.2398 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -180.005 180.0 62.8227 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 37.5893 21.3673 180.0 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 82.2694 135.0765 58.9374 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -37.5587 -21.3673 180.0 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 180.0355 180.0 -62.8227 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 180.0301 180.0 180.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 60.2019 23.5562 -58.9374 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -82.2038 -135.0765 58.2398 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.7883 6.7722 1.0921 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.7803 125.2258 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -43.7155 -114.6688 -26.8372 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.5283 -174.2691 -179.9897 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0969 -55.8156 -0.1899 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 115.9679 64.2899 152.081 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -60.1824 -58.2398 -23.5562 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 82.2504 58.9374 135.0765 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 180.0187 180.0 180.0 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 179.9984 180.0 180.0 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -37.5688 -62.8227 -21.3673 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 60.1995 58.2398 23.5562 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 37.5535 62.8227 21.3673 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 179.9863 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -82.2453 -58.9374 -135.0765 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -115.952 -64.2899 -152.081 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 43.7424 114.6688 26.8372 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4959 174.2691 179.9897 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8097 -6.7722 -1.0921 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0689 55.8156 0.1899 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7633 -125.2258 179.1081 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -43.7225 -26.8372 -114.6688 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.7839 1.0921 125.2258 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7661 -179.1081 6.7722 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 115.9734 152.081 64.2899 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.5202 -179.9897 -55.8156 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0702 -0.1899 -174.2691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498578 -0.123457 -0.462883 2 1 0 1.524441 -1.194292 -0.544361 3 1 0 2.221278 0.377002 -1.083381 4 6 0 1.142551 0.448564 0.752078 5 1 0 1.359691 1.490962 0.906078 6 6 0 0.178834 -0.146803 1.556383 7 1 0 0.125586 -1.219027 1.594916 8 1 0 -0.104378 0.335812 2.475414 9 6 0 -0.178814 0.146366 -1.556346 10 1 0 -0.125683 1.218583 -1.595598 11 1 0 0.104842 -0.336585 -2.475061 12 6 0 -1.142656 -0.448646 -0.751940 13 1 0 -1.360063 -1.491039 -0.905568 14 6 0 -1.498747 0.123908 0.462713 15 1 0 -1.523934 1.194764 0.544084 16 1 0 -2.221524 -0.376111 1.083469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075997 1.801413 0.000000 4 C 1.389279 2.127338 2.130184 0.000000 5 H 2.121248 3.056387 2.437455 1.075853 0.000000 6 C 2.412407 2.705738 3.378506 1.389286 2.121224 7 H 2.705535 2.556152 3.756662 2.127311 3.056396 8 H 3.378460 3.756769 4.251517 2.130125 2.437352 9 C 2.020423 2.392186 2.457098 2.676967 3.199761 10 H 2.392140 3.106440 2.545358 2.777216 2.922141 11 H 2.456987 2.545295 2.631593 3.479616 4.043103 12 C 2.676830 2.777136 3.479598 2.879102 3.573912 13 H 3.199700 2.922139 4.043167 3.573923 4.423964 14 C 3.146725 3.448408 4.036465 2.676862 3.199387 15 H 3.447792 4.023045 4.164612 2.776728 2.921312 16 H 4.036608 4.165514 5.000091 3.479498 4.042590 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075985 1.801579 0.000000 9 C 3.146894 3.447812 4.036895 0.000000 10 H 3.448477 4.022991 4.165679 1.074250 0.000000 11 H 4.036587 4.164595 5.000310 1.075983 1.801429 12 C 2.676902 2.776628 3.479830 1.389280 2.127356 13 H 3.199435 2.921227 4.042917 2.121310 3.056450 14 C 2.020811 2.392450 2.457669 2.412329 2.705599 15 H 2.392482 3.106695 2.546168 2.705604 2.556152 16 H 2.457224 2.545783 2.631854 3.378502 3.756728 11 12 13 14 15 11 H 0.000000 12 C 2.130247 0.000000 13 H 2.437625 1.075848 0.000000 14 C 3.378472 1.389245 2.121198 0.000000 15 H 3.756751 2.127404 3.056449 1.074238 0.000000 16 H 4.251668 2.130246 2.437509 1.075994 1.801449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976142 1.206921 0.256530 2 1 0 -0.822064 1.278980 1.317220 3 1 0 -1.299107 2.126681 -0.199000 4 6 0 -1.412526 0.000973 -0.277653 5 1 0 -1.804234 0.001075 -1.279664 6 6 0 -0.978078 -1.205485 0.256979 7 1 0 -0.823555 -1.277171 1.317625 8 1 0 -1.302751 -2.124834 -0.198134 9 6 0 0.978047 1.205492 -0.256550 10 1 0 0.824014 1.277716 -1.317243 11 1 0 1.302221 2.124817 0.198963 12 6 0 1.412502 -0.001116 0.277723 13 1 0 1.804228 -0.001675 1.279721 14 6 0 0.976273 -1.206836 -0.257015 15 1 0 0.821690 -1.278435 -1.317659 16 1 0 1.299107 -2.126850 0.198086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905706 4.0333895 2.4715128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65469 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14417 0.20672 0.28003 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34107 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88000 0.88840 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98265 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12132 1.14692 1.20024 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29576 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48855 1.61264 1.62745 1.67677 Alpha virt. eigenvalues -- 1.77714 1.95829 2.00057 2.28241 2.30799 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373135 0.397076 0.387641 0.438385 -0.042381 -0.112827 2 H 0.397076 0.474410 -0.024086 -0.049721 0.002274 0.000552 3 H 0.387641 -0.024086 0.471790 -0.044479 -0.002379 0.003385 4 C 0.438385 -0.049721 -0.044479 5.303662 0.407687 0.438529 5 H -0.042381 0.002274 -0.002379 0.407687 0.468752 -0.042385 6 C -0.112827 0.000552 0.003385 0.438529 -0.042385 5.373047 7 H 0.000556 0.001854 -0.000042 -0.049733 0.002274 0.397080 8 H 0.003385 -0.000042 -0.000062 -0.044492 -0.002378 0.387648 9 C 0.093410 -0.021005 -0.010555 -0.055781 0.000219 -0.018444 10 H -0.021007 0.000959 -0.000564 -0.006380 0.000397 0.000460 11 H -0.010561 -0.000564 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055808 -0.006382 0.001084 -0.052646 0.000010 -0.055779 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C -0.018454 0.000460 0.000187 -0.055776 0.000215 0.093228 15 H 0.000461 -0.000005 -0.000011 -0.006388 0.000398 -0.020980 16 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010543 7 8 9 10 11 12 1 C 0.000556 0.003385 0.093410 -0.021007 -0.010561 -0.055808 2 H 0.001854 -0.000042 -0.021005 0.000959 -0.000564 -0.006382 3 H -0.000042 -0.000062 -0.010555 -0.000564 -0.000292 0.001084 4 C -0.049733 -0.044492 -0.055781 -0.006380 0.001083 -0.052646 5 H 0.002274 -0.002378 0.000219 0.000397 -0.000016 0.000010 6 C 0.397080 0.387648 -0.018444 0.000460 0.000187 -0.055779 7 H 0.474376 -0.024068 0.000461 -0.000005 -0.000011 -0.006387 8 H -0.024068 0.471741 0.000187 -0.000011 0.000000 0.001081 9 C 0.000461 0.000187 5.373060 0.397078 0.387641 0.438383 10 H -0.000005 -0.000011 0.397078 0.474386 -0.024081 -0.049721 11 H -0.000011 0.000000 0.387641 -0.024081 0.471761 -0.044471 12 C -0.006387 0.001081 0.438383 -0.049721 -0.044471 5.303683 13 H 0.000398 -0.000016 -0.042363 0.002273 -0.002377 0.407687 14 C -0.020987 -0.010527 -0.112851 0.000555 0.003385 0.438564 15 H 0.000958 -0.000561 0.000556 0.001854 -0.000042 -0.049716 16 H -0.000563 -0.000291 0.003384 -0.000042 -0.000062 -0.044475 13 14 15 16 1 C 0.000218 -0.018454 0.000461 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055776 -0.006388 0.001082 5 H 0.000004 0.000215 0.000398 -0.000016 6 C 0.000215 0.093228 -0.020980 -0.010543 7 H 0.000398 -0.020987 0.000958 -0.000563 8 H -0.000016 -0.010527 -0.000561 -0.000291 9 C -0.042363 -0.112851 0.000556 0.003384 10 H 0.002273 0.000555 0.001854 -0.000042 11 H -0.002377 0.003385 -0.000042 -0.000062 12 C 0.407687 0.438564 -0.049716 -0.044475 13 H 0.468704 -0.042377 0.002273 -0.002376 14 C -0.042377 5.372991 0.397082 0.387640 15 H 0.002273 0.397082 0.474367 -0.024082 16 H -0.002376 0.387640 -0.024082 0.471746 Mulliken charges: 1 1 C -0.433417 2 H 0.223831 3 H 0.218399 4 C -0.225044 5 H 0.207323 6 C -0.433374 7 H 0.223837 8 H 0.218406 9 C -0.433380 10 H 0.223847 11 H 0.218418 12 C -0.225110 13 H 0.207345 14 C -0.433336 15 H 0.223834 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008813 4 C -0.017720 6 C 0.008868 9 C 0.008884 12 C -0.017765 14 C 0.008919 Electronic spatial extent (au): = 569.9102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6411 ZZ= -36.8763 XY= 0.0073 XZ= 2.0256 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3233 ZZ= 2.0882 XY= 0.0073 XZ= 2.0256 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0021 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.0025 XXZ= -0.0003 XZZ= 0.0007 YZZ= 0.0008 YYZ= -0.0005 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6789 YYYY= -308.2206 ZZZZ= -86.4980 XXXY= 0.0505 XXXZ= 13.2368 YYYX= 0.0172 YYYZ= -0.0078 ZZZX= 2.6559 ZZZY= -0.0019 XXYY= -111.4879 XXZZ= -73.4687 YYZZ= -68.8259 XXYZ= -0.0031 YYXZ= 4.0252 ZZXY= 0.0011 N-N= 2.317549782720D+02 E-N=-1.001850508587D+03 KE= 2.312264349616D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RHF|3-21G|C6H10|AS11511|04-Dec-20 13|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,1.4985779966,-0.1234566299,-0.4628833003|H,1.5244409579,-1.1942 918241,-0.544360504|H,2.2212778469,0.3770016236,-1.083380651|C,1.14255 05617,0.4485636882,0.7520784941|H,1.3596907655,1.4909620471,0.90607840 35|C,0.1788342984,-0.1468025819,1.5563834664|H,0.1255858864,-1.2190273 537,1.5949161911|H,-0.1043779785,0.3358124345,2.4754144668|C,-0.178813 7668,0.1463655246,-1.5563460188|H,-0.1256826209,1.2185828058,-1.595597 9489|H,0.1048415244,-0.3365854878,-2.475061025|C,-1.1426562713,-0.4486 459612,-0.7519403876|H,-1.3600632743,-1.491038624,-0.9055682829|C,-1.4 987474229,0.1239079716,0.4627134594|H,-1.5239341018,1.1947636841,0.544 0842129|H,-2.2215244013,-0.3761113168,1.0834694244||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6193224|RMSD=1.987e-009|RMSF=2.646e-005|Dipol e=-0.0000506,0.0000269,0.0001087|Quadrupole=-2.2844236,1.8350694,0.449 3542,0.6585371,-3.100361,0.4233892|PG=C01 [X(C6H10)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 23 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 13:53:33 2013. 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=2,116=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: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4985779966,-0.1234566299,-0.4628833003 H,0,1.5244409579,-1.1942918241,-0.544360504 H,0,2.2212778469,0.3770016236,-1.083380651 C,0,1.1425505617,0.4485636882,0.7520784941 H,0,1.3596907655,1.4909620471,0.9060784035 C,0,0.1788342984,-0.1468025819,1.5563834664 H,0,0.1255858864,-1.2190273537,1.5949161911 H,0,-0.1043779785,0.3358124345,2.4754144668 C,0,-0.1788137668,0.1463655246,-1.5563460188 H,0,-0.1256826209,1.2185828058,-1.5955979489 H,0,0.1048415244,-0.3365854878,-2.475061025 C,0,-1.1426562713,-0.4486459612,-0.7519403876 H,0,-1.3600632743,-1.491038624,-0.9055682829 C,0,-1.4987474229,0.1239079716,0.4627134594 H,0,-1.5239341018,1.1947636841,0.5440842129 H,0,-2.2215244013,-0.3761113168,1.0834694244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 3.1467 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 3.1469 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8114 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8771 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 97.1001 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0082 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 140.6087 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 57.7438 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1898 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.505 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.187 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8743 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0029 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 57.7419 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.829 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 97.0557 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 140.6382 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 97.0945 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 140.6053 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 57.7391 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8135 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.878 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0151 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1957 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5013 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1883 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 57.7423 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 97.0639 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 140.6244 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8863 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.017 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8155 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4918 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8253 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0835 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7664 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -115.9446 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 43.7382 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -60.1768 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 179.995 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 37.5893 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 82.2694 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -37.5587 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -179.9645 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -179.9699 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 60.2019 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -82.2038 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 35.7883 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.7803 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -43.7155 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -164.5283 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -18.0969 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 115.9679 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -60.1824 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 82.2504 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -179.9813 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 179.9984 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -37.5688 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 60.1995 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 37.5535 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 179.9863 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -82.2453 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -115.952 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 43.7424 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4959 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8097 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0689 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7633 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -43.7225 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.7839 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7661 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 115.9734 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.5202 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0702 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498578 -0.123457 -0.462883 2 1 0 1.524441 -1.194292 -0.544361 3 1 0 2.221278 0.377002 -1.083381 4 6 0 1.142551 0.448564 0.752078 5 1 0 1.359691 1.490962 0.906078 6 6 0 0.178834 -0.146803 1.556383 7 1 0 0.125586 -1.219027 1.594916 8 1 0 -0.104378 0.335812 2.475414 9 6 0 -0.178814 0.146366 -1.556346 10 1 0 -0.125683 1.218583 -1.595598 11 1 0 0.104842 -0.336585 -2.475061 12 6 0 -1.142656 -0.448646 -0.751940 13 1 0 -1.360063 -1.491039 -0.905568 14 6 0 -1.498747 0.123908 0.462713 15 1 0 -1.523934 1.194764 0.544084 16 1 0 -2.221524 -0.376111 1.083469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075997 1.801413 0.000000 4 C 1.389279 2.127338 2.130184 0.000000 5 H 2.121248 3.056387 2.437455 1.075853 0.000000 6 C 2.412407 2.705738 3.378506 1.389286 2.121224 7 H 2.705535 2.556152 3.756662 2.127311 3.056396 8 H 3.378460 3.756769 4.251517 2.130125 2.437352 9 C 2.020423 2.392186 2.457098 2.676967 3.199761 10 H 2.392140 3.106440 2.545358 2.777216 2.922141 11 H 2.456987 2.545295 2.631593 3.479616 4.043103 12 C 2.676830 2.777136 3.479598 2.879102 3.573912 13 H 3.199700 2.922139 4.043167 3.573923 4.423964 14 C 3.146725 3.448408 4.036465 2.676862 3.199387 15 H 3.447792 4.023045 4.164612 2.776728 2.921312 16 H 4.036608 4.165514 5.000091 3.479498 4.042590 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075985 1.801579 0.000000 9 C 3.146894 3.447812 4.036895 0.000000 10 H 3.448477 4.022991 4.165679 1.074250 0.000000 11 H 4.036587 4.164595 5.000310 1.075983 1.801429 12 C 2.676902 2.776628 3.479830 1.389280 2.127356 13 H 3.199435 2.921227 4.042917 2.121310 3.056450 14 C 2.020811 2.392450 2.457669 2.412329 2.705599 15 H 2.392482 3.106695 2.546168 2.705604 2.556152 16 H 2.457224 2.545783 2.631854 3.378502 3.756728 11 12 13 14 15 11 H 0.000000 12 C 2.130247 0.000000 13 H 2.437625 1.075848 0.000000 14 C 3.378472 1.389245 2.121198 0.000000 15 H 3.756751 2.127404 3.056449 1.074238 0.000000 16 H 4.251668 2.130246 2.437509 1.075994 1.801449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976142 1.206921 0.256530 2 1 0 -0.822064 1.278980 1.317220 3 1 0 -1.299107 2.126681 -0.199000 4 6 0 -1.412526 0.000973 -0.277653 5 1 0 -1.804234 0.001075 -1.279664 6 6 0 -0.978078 -1.205485 0.256979 7 1 0 -0.823555 -1.277171 1.317625 8 1 0 -1.302751 -2.124834 -0.198134 9 6 0 0.978047 1.205492 -0.256550 10 1 0 0.824014 1.277716 -1.317243 11 1 0 1.302221 2.124817 0.198963 12 6 0 1.412502 -0.001116 0.277723 13 1 0 1.804228 -0.001675 1.279721 14 6 0 0.976273 -1.206836 -0.257015 15 1 0 0.821690 -1.278435 -1.317659 16 1 0 1.299107 -2.126850 0.198086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905706 4.0333895 2.4715128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7549782720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\qst2andreea.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322441 A.U. after 1 cycles NFock= 1 Conv=0.76D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.86D-10 7.69D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.19D-10 3.02D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.64D-12 5.38D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.50D-14 8.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65469 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50751 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14417 0.20672 0.28003 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34107 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.88000 0.88840 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98265 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12132 1.14692 1.20024 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29576 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48855 1.61264 1.62745 1.67677 Alpha virt. eigenvalues -- 1.77714 1.95829 2.00057 2.28241 2.30799 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373135 0.397076 0.387641 0.438385 -0.042381 -0.112827 2 H 0.397076 0.474410 -0.024086 -0.049721 0.002274 0.000552 3 H 0.387641 -0.024086 0.471790 -0.044479 -0.002379 0.003385 4 C 0.438385 -0.049721 -0.044479 5.303662 0.407687 0.438529 5 H -0.042381 0.002274 -0.002379 0.407687 0.468752 -0.042385 6 C -0.112827 0.000552 0.003385 0.438529 -0.042385 5.373048 7 H 0.000556 0.001854 -0.000042 -0.049733 0.002274 0.397080 8 H 0.003385 -0.000042 -0.000062 -0.044492 -0.002378 0.387648 9 C 0.093410 -0.021005 -0.010555 -0.055781 0.000219 -0.018444 10 H -0.021007 0.000959 -0.000564 -0.006380 0.000397 0.000460 11 H -0.010561 -0.000564 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055808 -0.006382 0.001084 -0.052646 0.000010 -0.055779 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C -0.018454 0.000460 0.000187 -0.055776 0.000215 0.093228 15 H 0.000461 -0.000005 -0.000011 -0.006388 0.000398 -0.020980 16 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010543 7 8 9 10 11 12 1 C 0.000556 0.003385 0.093410 -0.021007 -0.010561 -0.055808 2 H 0.001854 -0.000042 -0.021005 0.000959 -0.000564 -0.006382 3 H -0.000042 -0.000062 -0.010555 -0.000564 -0.000292 0.001084 4 C -0.049733 -0.044492 -0.055781 -0.006380 0.001083 -0.052646 5 H 0.002274 -0.002378 0.000219 0.000397 -0.000016 0.000010 6 C 0.397080 0.387648 -0.018444 0.000460 0.000187 -0.055779 7 H 0.474376 -0.024068 0.000461 -0.000005 -0.000011 -0.006387 8 H -0.024068 0.471741 0.000187 -0.000011 0.000000 0.001081 9 C 0.000461 0.000187 5.373060 0.397078 0.387641 0.438383 10 H -0.000005 -0.000011 0.397078 0.474386 -0.024081 -0.049721 11 H -0.000011 0.000000 0.387641 -0.024081 0.471761 -0.044471 12 C -0.006387 0.001081 0.438383 -0.049721 -0.044471 5.303683 13 H 0.000398 -0.000016 -0.042363 0.002273 -0.002377 0.407687 14 C -0.020987 -0.010527 -0.112851 0.000555 0.003385 0.438564 15 H 0.000958 -0.000561 0.000556 0.001854 -0.000042 -0.049716 16 H -0.000563 -0.000291 0.003384 -0.000042 -0.000062 -0.044475 13 14 15 16 1 C 0.000218 -0.018454 0.000461 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055776 -0.006388 0.001082 5 H 0.000004 0.000215 0.000398 -0.000016 6 C 0.000215 0.093228 -0.020980 -0.010543 7 H 0.000398 -0.020987 0.000958 -0.000563 8 H -0.000016 -0.010527 -0.000561 -0.000291 9 C -0.042363 -0.112851 0.000556 0.003384 10 H 0.002273 0.000555 0.001854 -0.000042 11 H -0.002377 0.003385 -0.000042 -0.000062 12 C 0.407687 0.438564 -0.049716 -0.044475 13 H 0.468704 -0.042377 0.002273 -0.002376 14 C -0.042377 5.372992 0.397082 0.387640 15 H 0.002273 0.397082 0.474367 -0.024082 16 H -0.002376 0.387640 -0.024082 0.471746 Mulliken charges: 1 1 C -0.433417 2 H 0.223831 3 H 0.218399 4 C -0.225044 5 H 0.207323 6 C -0.433374 7 H 0.223837 8 H 0.218406 9 C -0.433380 10 H 0.223847 11 H 0.218418 12 C -0.225110 13 H 0.207345 14 C -0.433336 15 H 0.223834 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008813 4 C -0.017720 6 C 0.008868 9 C 0.008884 12 C -0.017765 14 C 0.008919 APT charges: 1 1 C 0.084128 2 H -0.009732 3 H 0.017978 4 C -0.212379 5 H 0.027438 6 C 0.084183 7 H -0.009709 8 H 0.018038 9 C 0.084245 10 H -0.009714 11 H 0.017986 12 C -0.212412 13 H 0.027460 14 C 0.084141 15 H -0.009700 16 H 0.018050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092374 4 C -0.184941 6 C 0.092511 9 C 0.092517 12 C -0.184952 14 C 0.092491 Electronic spatial extent (au): = 569.9102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6411 ZZ= -36.8763 XY= 0.0073 XZ= 2.0256 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3233 ZZ= 2.0882 XY= 0.0073 XZ= 2.0256 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0021 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.0025 XXZ= -0.0003 XZZ= 0.0007 YZZ= 0.0008 YYZ= -0.0005 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6789 YYYY= -308.2206 ZZZZ= -86.4980 XXXY= 0.0505 XXXZ= 13.2368 YYYX= 0.0172 YYYZ= -0.0078 ZZZX= 2.6559 ZZZY= -0.0019 XXYY= -111.4879 XXZZ= -73.4687 YYZZ= -68.8259 XXYZ= -0.0031 YYXZ= 4.0252 ZZXY= 0.0011 N-N= 2.317549782720D+02 E-N=-1.001850508735D+03 KE= 2.312264350105D+02 Exact polarizability: 64.160 0.007 70.945 5.799 -0.005 49.765 Approx polarizability: 63.866 0.006 69.197 7.397 -0.006 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9400 -0.0010 -0.0007 -0.0004 2.5806 3.1130 Low frequencies --- 4.0125 209.5698 395.9110 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0420726 2.5560026 0.4529009 Diagonal vibrational hyperpolarizability: 0.0129015 0.0424593 0.0009809 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9400 209.5698 395.9110 Red. masses -- 9.8855 2.2190 6.7646 Frc consts -- 3.8967 0.0574 0.6247 IR Inten -- 5.8515 1.5750 0.0000 Raman Activ -- 0.0002 0.0000 16.9344 Depolar (P) -- 0.2787 0.2930 0.3833 Depolar (U) -- 0.4359 0.4532 0.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1681 422.0448 497.0815 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3554 0.0000 Raman Activ -- 17.2265 0.0001 3.8801 Depolar (P) -- 0.7500 0.7299 0.5428 Depolar (U) -- 0.8571 0.8439 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0614 574.7778 876.1550 Red. masses -- 1.5775 2.6371 1.6017 Frc consts -- 0.2592 0.5133 0.7244 IR Inten -- 1.2905 0.0000 170.8342 Raman Activ -- 0.0000 36.1986 0.0471 Depolar (P) -- 0.7484 0.7495 0.7214 Depolar (U) -- 0.8561 0.8568 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.04 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.38 0.03 -0.12 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.16 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.36 0.00 -0.19 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.03 0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.15 -0.04 0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.38 -0.03 -0.13 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.13 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.34 -0.03 -0.10 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.30 0.00 -0.16 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 0.34 0.03 -0.10 10 11 12 A A A Frequencies -- 876.6356 905.1807 909.6227 Red. masses -- 1.3921 1.1815 1.1447 Frc consts -- 0.6303 0.5704 0.5580 IR Inten -- 0.8257 30.1918 0.0004 Raman Activ -- 9.7072 0.0001 0.7404 Depolar (P) -- 0.7223 0.4246 0.7500 Depolar (U) -- 0.8388 0.5961 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 0.13 -0.05 -0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 3 1 -0.28 0.02 0.15 -0.42 -0.02 0.17 -0.21 0.11 0.25 4 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.39 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 0.13 0.05 -0.03 0.18 -0.03 -0.05 -0.29 -0.19 0.07 8 1 -0.28 -0.02 0.15 0.42 -0.02 -0.17 0.21 0.11 -0.25 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 11 1 0.33 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 12 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 0.33 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1218 1087.1478 1097.1336 Red. masses -- 1.2973 1.9468 1.2735 Frc consts -- 0.7938 1.3557 0.9031 IR Inten -- 3.4842 0.0000 38.4245 Raman Activ -- 0.0000 36.3714 0.0000 Depolar (P) -- 0.1592 0.1281 0.2454 Depolar (U) -- 0.2747 0.2271 0.3940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.24 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 11 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3793 1135.3298 1137.2364 Red. masses -- 1.0524 1.7024 1.0261 Frc consts -- 0.7604 1.2929 0.7819 IR Inten -- 0.0000 4.3018 2.7744 Raman Activ -- 3.5573 0.0000 0.0000 Depolar (P) -- 0.7500 0.3069 0.5609 Depolar (U) -- 0.8571 0.4697 0.7187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 -0.31 0.27 -0.09 -0.24 0.12 -0.06 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8914 1221.9366 1247.2996 Red. masses -- 1.2573 1.1708 1.2331 Frc consts -- 1.0052 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9716 12.5694 7.7152 Depolar (P) -- 0.6642 0.0862 0.7500 Depolar (U) -- 0.7982 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 0.00 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0850 1367.8191 1391.5091 Red. masses -- 1.3422 1.4596 1.8723 Frc consts -- 1.2696 1.6090 2.1360 IR Inten -- 6.2081 2.9386 0.0000 Raman Activ -- 0.0003 0.0000 23.8784 Depolar (P) -- 0.7449 0.0839 0.2106 Depolar (U) -- 0.8538 0.1548 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8583 1414.3629 1575.2106 Red. masses -- 1.3656 1.9621 1.4007 Frc consts -- 1.6038 2.3126 2.0478 IR Inten -- 0.0000 1.1718 4.9089 Raman Activ -- 26.1206 0.0010 0.0000 Depolar (P) -- 0.7500 0.7498 0.3316 Depolar (U) -- 0.8571 0.8570 0.4980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9504 1677.7058 1679.4623 Red. masses -- 1.2442 1.4319 1.2232 Frc consts -- 1.8906 2.3747 2.0327 IR Inten -- 0.0000 0.2014 11.5147 Raman Activ -- 18.3190 0.0008 0.0071 Depolar (P) -- 0.7500 0.7168 0.7475 Depolar (U) -- 0.8571 0.8350 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 0.01 0.06 0.03 2 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 0.08 -0.34 0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.28 -0.07 -0.16 -0.33 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.02 -0.11 -0.35 -0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.30 -0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.05 0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.32 0.04 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.31 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7083 1731.9785 3299.2142 Red. masses -- 1.2185 2.5159 1.0604 Frc consts -- 2.0280 4.4467 6.8008 IR Inten -- 0.0044 0.0000 19.0004 Raman Activ -- 18.7428 3.3408 0.0335 Depolar (P) -- 0.7470 0.7500 0.7209 Depolar (U) -- 0.8552 0.8571 0.8378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.26 3 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.11 0.33 -0.17 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 6 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 -0.07 -0.31 -0.04 0.04 0.32 0.06 0.04 -0.01 0.25 8 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.31 -0.16 9 6 0.01 -0.06 0.04 -0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.08 0.33 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.26 11 1 -0.06 0.15 -0.34 0.03 -0.02 0.22 -0.11 -0.33 -0.17 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.31 -0.16 34 35 36 A A A Frequencies -- 3299.7016 3304.0091 3306.0631 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0122 0.0010 42.1344 Raman Activ -- 48.6187 148.8841 0.0017 Depolar (P) -- 0.7500 0.2692 0.4908 Depolar (U) -- 0.8571 0.4242 0.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.05 0.02 0.33 3 1 0.11 -0.31 0.16 0.10 -0.29 0.15 -0.11 0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 -0.06 0.02 -0.33 11 1 0.11 0.31 0.16 -0.10 -0.30 -0.15 0.11 0.31 0.16 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.33 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8822 3319.4658 3372.4975 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4693 IR Inten -- 26.5752 0.0014 6.2495 Raman Activ -- 0.0191 320.1838 0.0111 Depolar (P) -- 0.1171 0.1413 0.6138 Depolar (U) -- 0.2097 0.2477 0.7607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 3 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.35 8 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 11 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1252 3378.4872 3383.0041 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4889 7.4995 IR Inten -- 0.0006 0.0045 43.2844 Raman Activ -- 124.5928 93.4842 0.0089 Depolar (P) -- 0.6439 0.7488 0.7463 Depolar (U) -- 0.7834 0.8564 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.37 0.05 0.02 0.35 -0.06 -0.03 -0.36 3 1 0.10 -0.30 0.15 0.09 -0.26 0.12 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.05 0.01 0.02 0.04 7 1 0.05 -0.03 0.32 -0.06 0.03 -0.40 -0.06 0.03 -0.37 8 1 0.09 0.26 0.13 -0.10 -0.30 -0.14 -0.09 -0.27 -0.13 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 10 1 -0.05 0.03 -0.31 0.06 -0.03 0.40 -0.06 0.03 -0.36 11 1 -0.09 -0.26 -0.12 0.10 0.30 0.15 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.38 -0.05 -0.02 -0.34 -0.06 -0.03 -0.36 16 1 -0.10 0.31 -0.15 -0.08 0.25 -0.12 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14093 447.45027 730.21723 X 0.99990 0.00047 0.01382 Y -0.00047 1.00000 -0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19357 0.11861 Rotational constants (GHZ): 4.59057 4.03339 2.47151 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.8 (Joules/Mol) 95.77099 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.63 603.09 607.23 715.19 (Kelvin) 759.76 826.98 1260.59 1261.28 1302.35 1308.74 1466.29 1564.16 1578.53 1593.27 1633.48 1636.23 1676.02 1758.09 1794.58 1823.05 1967.98 2002.07 2031.35 2034.95 2266.37 2310.60 2413.84 2416.37 2418.16 2491.93 4746.83 4747.53 4753.73 4756.68 4772.25 4775.96 4852.27 4860.36 4860.88 4867.38 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815244D-57 -57.088712 -131.451618 Total V=0 0.129369D+14 13.111830 30.191104 Vib (Bot) 0.217406D-69 -69.662729 -160.404361 Vib (Bot) 1 0.947897D+00 -0.023239 -0.053510 Vib (Bot) 2 0.451536D+00 -0.345307 -0.795099 Vib (Bot) 3 0.419166D+00 -0.377614 -0.869489 Vib (Bot) 4 0.415393D+00 -0.381540 -0.878529 Vib (Bot) 5 0.331492D+00 -0.479527 -1.104153 Vib (Bot) 6 0.303407D+00 -0.517974 -1.192680 Vib (Bot) 7 0.266500D+00 -0.574303 -1.322381 Vib (V=0) 0.344995D+01 0.537813 1.238361 Vib (V=0) 1 0.157168D+01 0.196365 0.452148 Vib (V=0) 2 0.117371D+01 0.069561 0.160170 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.115004D+01 0.060713 0.139797 Vib (V=0) 5 0.109991D+01 0.041355 0.095224 Vib (V=0) 6 0.108486D+01 0.035372 0.081447 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128298D+06 5.108219 11.762109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012206 -0.000024839 -0.000052120 2 1 -0.000002914 -0.000003175 0.000013667 3 1 0.000000184 0.000005804 0.000008001 4 6 -0.000062033 -0.000008325 0.000037662 5 1 0.000009199 -0.000003269 0.000004868 6 6 0.000087222 0.000029914 -0.000051104 7 1 -0.000001406 0.000004622 0.000011988 8 1 -0.000026599 -0.000005579 -0.000003499 9 6 0.000075600 0.000026107 0.000023490 10 1 -0.000018941 -0.000004663 0.000003894 11 1 -0.000017623 -0.000010606 -0.000006302 12 6 -0.000032477 0.000021154 0.000042798 13 1 0.000003860 0.000000658 -0.000006913 14 6 -0.000002757 -0.000018132 0.000008856 15 1 0.000004681 -0.000002086 -0.000017904 16 1 -0.000003790 -0.000007585 -0.000017381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087222 RMS 0.000026462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063716 RMS 0.000013166 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 --- -0.27710 0.00750 0.00888 0.01580 0.01603 Eigenvalues --- 0.01703 0.02539 0.02690 0.02835 0.02950 Eigenvalues --- 0.03103 0.03642 0.03927 0.04883 0.05160 Eigenvalues --- 0.05727 0.07220 0.07924 0.08184 0.08289 Eigenvalues --- 0.08512 0.08842 0.09572 0.14240 0.14940 Eigenvalues --- 0.15545 0.16609 0.29213 0.38965 0.39052 Eigenvalues --- 0.39058 0.39123 0.39258 0.39440 0.39646 Eigenvalues --- 0.39761 0.39761 0.39919 0.46497 0.47690 Eigenvalues --- 0.53280 0.59828 Eigenvectors required to have negative eigenvalues: A18 A6 A12 A25 R14 1 0.25440 0.25439 -0.25434 -0.25430 -0.24270 R3 R6 R12 A11 A4 1 0.24269 -0.24268 0.24265 0.15542 -0.15536 Angle between quadratic step and forces= 74.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028975 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62536 0.00003 0.00000 -0.00002 -0.00002 2.62534 R4 5.94645 -0.00001 0.00000 -0.00011 -0.00011 5.94634 R5 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62537 -0.00006 0.00000 -0.00003 -0.00003 2.62534 R7 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 5.94677 -0.00003 0.00000 -0.00043 -0.00043 5.94634 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R12 2.62536 0.00003 0.00000 -0.00002 -0.00002 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62529 -0.00004 0.00000 0.00004 0.00004 2.62534 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98638 0.00001 0.00000 0.00013 0.00013 1.98651 A2 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A3 1.69472 0.00000 0.00000 -0.00034 -0.00034 1.69437 A4 2.07708 -0.00002 0.00000 -0.00001 -0.00001 2.07707 A5 2.45409 -0.00001 0.00000 0.00025 0.00025 2.45433 A6 1.00782 0.00002 0.00000 -0.00004 -0.00004 1.00778 A7 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A8 2.10321 0.00000 0.00000 -0.00007 -0.00007 2.10314 A9 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A10 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A11 2.07699 0.00002 0.00000 0.00008 0.00008 2.07708 A12 1.00779 -0.00002 0.00000 0.00000 0.00000 1.00778 A13 1.98669 -0.00001 0.00000 -0.00018 -0.00018 1.98651 A14 1.69394 0.00001 0.00000 0.00043 0.00043 1.69437 A15 2.45460 0.00000 0.00000 -0.00027 -0.00027 2.45433 A16 1.69462 -0.00001 0.00000 -0.00025 -0.00025 1.69437 A17 2.45402 0.00000 0.00000 0.00031 0.00031 2.45433 A18 1.00774 0.00002 0.00000 0.00004 0.00004 1.00778 A19 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A20 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A21 2.07720 -0.00002 0.00000 -0.00013 -0.00013 2.07707 A22 2.06290 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A23 2.10315 0.00000 0.00000 0.00000 0.00000 2.10314 A24 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A25 1.00779 -0.00002 0.00000 -0.00001 -0.00001 1.00778 A26 1.69408 0.00000 0.00000 0.00029 0.00029 1.69437 A27 2.45436 0.00001 0.00000 -0.00003 -0.00003 2.45433 A28 2.07496 -0.00002 0.00000 -0.00021 -0.00021 2.07474 A29 2.07724 0.00002 0.00000 -0.00016 -0.00016 2.07707 A30 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 2.87092 0.00000 0.00000 0.00011 0.00011 2.87103 D2 -0.62527 0.00000 0.00000 0.00024 0.00024 -0.62503 D3 0.31562 0.00000 0.00000 -0.00005 -0.00005 0.31556 D4 3.10261 0.00001 0.00000 0.00007 0.00007 3.10268 D5 -2.02362 0.00000 0.00000 -0.00034 -0.00034 -2.02396 D6 0.76338 0.00001 0.00000 -0.00022 -0.00022 0.76316 D7 -1.05028 -0.00001 0.00000 -0.00036 -0.00036 -1.05064 D8 3.14151 0.00000 0.00000 0.00009 0.00009 3.14159 D9 0.65606 -0.00001 0.00000 -0.00062 -0.00062 0.65543 D10 1.43587 -0.00001 0.00000 -0.00035 -0.00035 1.43552 D11 -0.65552 0.00001 0.00000 0.00009 0.00009 -0.65543 D12 -3.14097 -0.00001 0.00000 -0.00062 -0.00062 3.14159 D13 -3.14107 -0.00001 0.00000 -0.00053 -0.00053 3.14159 D14 1.05072 0.00000 0.00000 -0.00008 -0.00008 1.05064 D15 -1.43473 -0.00001 0.00000 -0.00079 -0.00079 -1.43552 D16 0.62462 0.00000 0.00000 0.00041 0.00041 0.62503 D17 -3.10285 0.00001 0.00000 0.00017 0.00017 -3.10268 D18 -0.76298 0.00000 0.00000 -0.00018 -0.00018 -0.76316 D19 -2.87156 0.00000 0.00000 0.00053 0.00053 -2.87103 D20 -0.31585 0.00002 0.00000 0.00029 0.00029 -0.31556 D21 2.02402 0.00000 0.00000 -0.00006 -0.00006 2.02396 D22 -1.05038 -0.00001 0.00000 -0.00026 -0.00026 -1.05064 D23 1.43554 0.00000 0.00000 -0.00002 -0.00002 1.43552 D24 -3.14127 0.00000 0.00000 -0.00033 -0.00033 -3.14159 D25 3.14156 -0.00001 0.00000 0.00003 0.00003 -3.14159 D26 -0.65570 0.00000 0.00000 0.00027 0.00027 -0.65543 D27 1.05068 0.00000 0.00000 -0.00004 -0.00004 1.05064 D28 0.65543 0.00000 0.00000 0.00000 0.00000 0.65543 D29 3.14135 0.00001 0.00000 0.00024 0.00024 -3.14159 D30 -1.43545 0.00001 0.00000 -0.00007 -0.00007 -1.43552 D31 -2.02374 0.00000 0.00000 -0.00021 -0.00021 -2.02396 D32 0.76345 0.00001 0.00000 -0.00029 -0.00029 0.76316 D33 2.87099 -0.00001 0.00000 0.00004 0.00004 2.87103 D34 -0.62500 -0.00001 0.00000 -0.00003 -0.00003 -0.62503 D35 0.31536 0.00001 0.00000 0.00020 0.00020 0.31556 D36 3.10255 0.00001 0.00000 0.00013 0.00013 3.10268 D37 -0.76310 0.00001 0.00000 -0.00006 -0.00006 -0.76316 D38 0.62455 0.00000 0.00000 0.00048 0.00048 0.62503 D39 -3.10260 0.00000 0.00000 -0.00008 -0.00008 -3.10268 D40 2.02412 0.00000 0.00000 -0.00016 -0.00016 2.02396 D41 -2.87142 0.00000 0.00000 0.00038 0.00038 -2.87103 D42 -0.31538 0.00000 0.00000 -0.00018 -0.00018 -0.31556 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-3.643517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 3.1467 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 3.1469 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8114 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8771 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.1001 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0082 -DE/DX = 0.0 ! ! A5 A(3,1,14) 140.6087 -DE/DX = 0.0 ! ! A6 A(4,1,14) 57.7438 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1898 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.505 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.187 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8743 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0029 -DE/DX = 0.0 ! ! A12 A(4,6,9) 57.7419 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.829 -DE/DX = 0.0 ! ! A14 A(7,6,9) 97.0557 -DE/DX = 0.0 ! ! A15 A(8,6,9) 140.6382 -DE/DX = 0.0 ! ! A16 A(6,9,10) 97.0945 -DE/DX = 0.0 ! ! A17 A(6,9,11) 140.6053 -DE/DX = 0.0 ! ! A18 A(6,9,12) 57.7391 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8135 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.878 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0151 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1957 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5013 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1883 -DE/DX = 0.0 ! ! A25 A(1,14,12) 57.7423 -DE/DX = 0.0 ! ! A26 A(1,14,15) 97.0639 -DE/DX = 0.0 ! ! A27 A(1,14,16) 140.6244 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8863 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.017 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8155 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4918 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8253 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0835 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7664 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -115.9446 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 43.7382 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -60.1768 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 179.995 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 37.5893 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 82.2694 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -37.5587 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 180.0355 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 180.0301 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 60.2019 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -82.2038 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.7883 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.7803 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -43.7155 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.5283 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0969 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 115.9679 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -60.1824 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 82.2504 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -179.9813 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -180.0016 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -37.5688 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 60.1995 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 37.5535 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -180.0137 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -82.2453 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -115.952 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 43.7424 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4959 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8097 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0689 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7633 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -43.7225 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.7839 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7661 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 115.9734 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.5202 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0702 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RHF|3-21G|C6H10|AS11511|04-Dec-2 013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,1.4985779966,-0.1234566299,-0.4628833003|H ,1.5244409579,-1.1942918241,-0.544360504|H,2.2212778469,0.3770016236,- 1.083380651|C,1.1425505617,0.4485636882,0.7520784941|H,1.3596907655,1. 4909620471,0.9060784035|C,0.1788342984,-0.1468025819,1.5563834664|H,0. 1255858864,-1.2190273537,1.5949161911|H,-0.1043779785,0.3358124345,2.4 754144668|C,-0.1788137668,0.1463655246,-1.5563460188|H,-0.1256826209,1 .2185828058,-1.5955979489|H,0.1048415244,-0.3365854878,-2.475061025|C, -1.1426562713,-0.4486459612,-0.7519403876|H,-1.3600632743,-1.491038624 ,-0.9055682829|C,-1.4987474229,0.1239079716,0.4627134594|H,-1.52393410 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,-0.00008722,-0.00002991,0.00005110,0.00000141,-0.00000462,-0.00001199 ,0.00002660,0.00000558,0.00000350,-0.00007560,-0.00002611,-0.00002349, 0.00001894,0.00000466,-0.00000389,0.00001762,0.00001061,0.00000630,0.0 0003248,-0.00002115,-0.00004280,-0.00000386,-0.00000066,0.00000691,0.0 0000276,0.00001813,-0.00000886,-0.00000468,0.00000209,0.00001790,0.000 00379,0.00000759,0.00001738|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 13:56:15 2013.