Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64303/Gau-31789.inp -scrdir=/home/scan-user-1/run/64303/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31790. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2796498.cx1b/rwf ------------------------------------------ # 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=3/1; 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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.93301 -1.37574 -2.50932 C 0.025 -0.99864 -1.66183 C -0.16886 -0.72993 -0.19458 C 0.23905 0.76243 -0.1384 C 0.57055 0.9973 -1.5867 C -0.04668 1.867 -2.38726 H -0.73124 -1.54894 -3.56314 H 1.03906 -0.85444 -2.04008 H 1.37779 0.38483 -1.99343 H -0.85768 2.49804 -2.02819 H 0.23521 1.98693 -3.43004 H -1.95884 -1.53064 -2.17984 H 0.47429 -1.39997 0.39432 H -1.20457 -0.95718 0.09038 H -0.5894 1.35585 0.27035 H 1.07687 0.86322 0.56678 ------- RP boat ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.16886 0.72993 0.19458 C -0.025 0.99864 1.66183 C 0.93301 1.37574 2.50932 C 0.04302 -2.27085 1.79029 C -0.56777 -1.27313 1.15019 C -0.16886 -0.72993 -0.19458 H -0.47429 1.39997 -0.39432 H -1.03906 0.85444 2.04008 H -1.42225 -0.78549 1.62375 H 0.70605 -1.19784 -0.66485 H -0.96186 -0.70773 -0.95618 H 1.20457 0.95718 -0.09038 H 0.73124 1.54894 3.56314 H 1.95884 1.53064 2.17984 H 0.89949 -2.78648 1.35966 H -0.28949 -2.61527 2.76602 Iteration 1 RMS(Cart)= 0.09830682 RMS(Int)= 0.79075836 Iteration 2 RMS(Cart)= 0.05622644 RMS(Int)= 0.78254265 Iteration 3 RMS(Cart)= 0.05129158 RMS(Int)= 0.77829006 Iteration 4 RMS(Cart)= 0.04794954 RMS(Int)= 0.77715454 Iteration 5 RMS(Cart)= 0.04415966 RMS(Int)= 0.77870173 Iteration 6 RMS(Cart)= 0.03882388 RMS(Int)= 0.78231678 Iteration 7 RMS(Cart)= 0.03497150 RMS(Int)= 0.78714976 Iteration 8 RMS(Cart)= 0.02581077 RMS(Int)= 0.78972495 Iteration 9 RMS(Cart)= 0.02522256 RMS(Int)= 0.79144487 Iteration 10 RMS(Cart)= 0.00945946 RMS(Int)= 0.79252804 Iteration 11 RMS(Cart)= 0.00095097 RMS(Int)= 0.79296387 Iteration 12 RMS(Cart)= 0.00044325 RMS(Int)= 0.79313589 Iteration 13 RMS(Cart)= 0.00024015 RMS(Int)= 0.79320704 Iteration 14 RMS(Cart)= 0.00014254 RMS(Int)= 0.79323849 Iteration 15 RMS(Cart)= 0.00008849 RMS(Int)= 0.79325352 Iteration 16 RMS(Cart)= 0.00005596 RMS(Int)= 0.79326129 Iteration 17 RMS(Cart)= 0.00003565 RMS(Int)= 0.79326560 Iteration 18 RMS(Cart)= 0.00002278 RMS(Int)= 0.79326811 Iteration 19 RMS(Cart)= 0.00001458 RMS(Int)= 0.79326962 Iteration 20 RMS(Cart)= 0.00000933 RMS(Int)= 0.79327056 Iteration 21 RMS(Cart)= 0.00000598 RMS(Int)= 0.79327115 Iteration 22 RMS(Cart)= 0.00000383 RMS(Int)= 0.79327152 Iteration 23 RMS(Cart)= 0.00000245 RMS(Int)= 0.79327176 Iteration 24 RMS(Cart)= 0.00000157 RMS(Int)= 0.79327191 Iteration 25 RMS(Cart)= 0.00000101 RMS(Int)= 0.79327201 Iteration 26 RMS(Cart)= 0.00000064 RMS(Int)= 0.79327207 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.79327211 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.79327213 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.79327215 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.79327216 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.79327217 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.79327217 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.79327217 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.79327218 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.79327218 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6776 0.1613 0.1576 0.9775 2 6.3569 4.6725 -1.7157 -1.6844 0.9818 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6759 -0.1613 -0.1666 1.0333 6 2.0633 2.0633 0.0000 0.0000 7 2.9255 5.0425 2.1484 2.1169 0.9854 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6982 -0.1613 -0.1443 0.8947 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6778 0.1613 0.1578 0.9784 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0645 1.4905 0.4511 0.4260 0.9446 18 2.1269 2.1121 -0.1056 -0.0149 0.1408 19 2.1234 2.0888 -0.1040 -0.0347 0.3331 20 1.7111 1.7038 0.0887 -0.0073 -0.0826 21 1.9547 1.8396 -0.0208 -0.1151 5.5439 22 2.0328 2.0252 -0.0857 -0.0077 0.0896 23 2.1869 2.1838 0.0000 -0.0031 24 2.0765 2.0507 -0.0284 -0.0258 0.9096 25 2.0197 2.0487 0.0284 0.0289 1.0194 26 1.7453 1.3710 -0.3825 -0.3743 0.9787 27 1.9157 2.0690 0.1056 0.1533 1.4513 28 1.9153 2.0587 0.1040 0.1434 1.3784 29 1.9974 2.0009 -0.0656 0.0035 -0.0535 30 2.0249 2.0177 -0.0756 -0.0072 0.0954 31 1.8614 1.9011 0.0857 0.0396 0.4624 32 1.7453 1.3992 -0.3589 -0.3461 0.9643 33 1.9131 1.9189 0.0040 0.0058 34 1.8885 1.9093 -0.0558 0.0209 -0.3743 35 2.0268 2.1031 0.0483 0.0763 1.5801 36 2.0210 2.1080 0.0529 0.0870 1.6425 37 1.8614 1.9307 0.0857 0.0692 0.8080 38 2.1869 2.1917 0.0000 0.0048 39 2.0197 2.0453 0.0284 0.0256 0.9024 40 2.0765 2.0461 -0.0284 -0.0304 1.0704 41 1.0645 1.4182 0.3404 0.3538 1.0392 42 1.9547 1.9230 -0.0208 -0.0317 1.5268 43 1.7111 1.7031 0.0887 -0.0080 -0.0907 44 2.1234 2.0985 -0.0483 -0.0249 0.5160 45 2.1269 2.1346 -0.0529 0.0076 -0.1440 46 2.0328 1.9921 -0.0857 -0.0407 0.4750 47 1.7207 1.8897 0.1745 0.1690 0.9685 48 -1.4073 -1.2455 0.1743 0.1617 0.9277 49 3.1345 -2.7156 -2.6211 -5.8501 2.2319 50 0.0065 0.4324 0.5203 0.4258 0.8184 51 -0.0119 0.0551 -0.0277 0.0670 -2.4211 52 -3.1399 -3.0802 3.1137 0.0597 0.0192 53 0.0000 -0.0112 0.0000 -0.0112 54 -2.0079 -2.0898 -0.0652 -0.0818 1.2557 55 2.1309 2.1123 -0.0048 -0.0187 56 -2.1309 -2.1180 0.0048 0.0129 57 2.1443 2.0866 -0.0604 -0.0578 0.9564 58 0.0000 0.0054 0.0000 0.0054 59 2.0079 2.0752 0.0652 0.0673 1.0321 60 0.0000 -0.0034 0.0000 -0.0034 61 -2.1443 -2.0845 0.0604 0.0598 0.9902 62 -2.0698 -1.8205 0.2512 0.2493 0.9926 63 2.1076 2.5084 -2.6211 0.4008 -0.1529 64 0.0673 0.1528 -0.0277 0.0855 -3.0904 65 1.0586 1.3148 0.2510 0.2562 1.0209 66 -1.0472 -0.6395 0.5203 0.4077 0.7835 67 -3.0875 -2.9951 3.1137 0.0924 0.0297 68 0.0000 0.0075 0.0242 0.0075 0.3099 69 2.1383 2.0848 -0.0360 -0.0535 1.4845 70 -2.1213 -2.0749 0.0355 0.0464 1.3060 71 2.0458 2.0378 0.0259 -0.0079 -0.3069 72 -2.0991 -2.1681 -0.0344 -0.0690 2.0061 73 -0.0756 -0.0446 0.0372 0.0310 0.8320 74 -2.0575 -2.0115 0.0327 0.0460 1.4038 75 0.0808 0.0657 -0.0275 -0.0151 0.5471 76 2.1044 2.1892 0.0440 0.0849 1.9265 77 2.0698 1.8847 -0.2061 -0.1851 0.8981 78 -1.0586 -1.2515 -0.2059 -0.1929 0.9371 79 0.0140 0.0095 -0.0130 -0.0046 0.3532 80 -3.1143 -3.1268 -0.0128 -0.0124 0.9716 81 -2.1898 -2.5344 2.6621 -0.3446 -0.1294 82 0.9650 0.6126 -0.4793 -0.3524 0.7354 83 -1.7207 -1.8844 -0.1745 -0.1637 0.9381 84 0.0119 0.0061 -0.0130 -0.0058 0.4480 85 -3.1345 2.7672 2.6621 5.9017 2.2169 86 1.4073 1.2518 -0.1743 -0.1555 0.8919 87 3.1399 -3.1408 -0.0128 -6.2808 490.8412 88 -0.0065 -0.3797 -0.4793 -0.3732 0.7788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4169 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4726 3.3639 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.416 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.6684 1.5481 3.8219 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4278 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.417 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 85.401 60.9904 112.6778 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.0127 121.8645 109.763 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.6768 121.6623 109.7399 estimate D2E/DX2 ! ! A4 A(6,1,7) 97.622 98.0415 108.2013 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.4013 111.9936 109.6154 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.0329 116.4727 106.6532 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1248 125.2999 125.2999 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4948 118.9734 115.7225 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3794 115.7225 118.9734 estimate D2E/DX2 ! ! A10 A(2,3,4) 78.5542 100.0 56.1732 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.5444 109.763 121.8645 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.9568 109.7399 121.6623 estimate D2E/DX2 ! ! A13 A(4,3,13) 114.6454 114.4446 106.9321 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.6042 116.0172 107.3548 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.9235 106.6532 116.4727 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.1707 100.0 58.8747 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.9462 109.6154 110.0706 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.397 108.2013 101.8122 estimate D2E/DX2 ! ! A19 A(5,4,15) 120.4999 116.1255 121.6623 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.7801 115.7975 121.8645 estimate D2E/DX2 ! ! A21 A(15,4,16) 110.6201 106.6532 116.4727 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.5765 125.2999 125.2999 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.1893 115.7225 118.9734 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.2336 118.9734 115.7225 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.2595 60.9904 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 110.178 111.9936 109.6154 estimate D2E/DX2 ! ! A27 A(1,6,11) 97.5806 98.0415 108.2013 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.2339 121.6623 116.1255 estimate D2E/DX2 ! ! A29 A(5,6,11) 122.3012 121.8645 115.7975 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.1405 116.4727 106.6532 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.2734 98.5884 118.5894 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.3646 -80.632 -60.6535 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -155.5899 179.5936 -120.7569 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 24.7721 0.3732 60.0002 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 3.1546 -0.6843 -3.8556 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.4834 -179.9047 176.9015 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.6407 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.7357 -115.0464 -122.515 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.0245 122.0932 121.5443 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.3536 -122.0932 -121.5443 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 119.5515 122.8604 115.9407 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.3116 0.0 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.9004 115.0464 122.515 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.1945 0.0 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -119.4344 -122.8604 -115.9407 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -104.3055 -118.5894 -89.8081 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 143.7195 120.7569 -179.5936 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.7558 3.8556 0.6843 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 75.3329 60.6535 89.4122 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -36.6421 -60.0002 -0.3732 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.6058 -176.9015 179.9047 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.4302 0.0 2.7761 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 119.4487 122.515 118.384 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.8854 -121.5443 -117.4722 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 116.7581 117.2134 120.1808 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.2234 -120.2717 -124.2113 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -2.5574 -4.331 -0.0675 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -115.2521 -117.8852 -114.1337 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 3.7665 4.6298 1.4742 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 125.4324 120.5704 125.6179 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 107.985 118.5894 94.9745 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.7073 -60.6535 -84.2459 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.5416 0.8045 -0.6843 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -179.1507 -178.4384 -179.9047 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -145.2096 -125.4652 179.5936 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.0981 55.2919 0.3732 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -107.9696 -98.5884 -118.5894 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.3509 0.6843 -0.8045 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 158.55 -179.5936 125.4652 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.7226 80.632 60.6535 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -179.957 179.9047 178.4384 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.7578 -0.3732 -55.2919 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901535 -0.896669 -2.567216 2 6 0 0.058373 -1.058948 -1.537686 3 6 0 -0.240894 -1.320584 -0.178613 4 6 0 0.426963 1.261190 -0.086226 5 6 0 0.587947 1.017635 -1.483897 6 6 0 -0.268877 1.492848 -2.507592 7 1 0 -0.644520 -1.088688 -3.612367 8 1 0 1.111516 -0.969899 -1.811811 9 1 0 1.441664 0.409256 -1.789230 10 1 0 -1.137986 2.106915 -2.257082 11 1 0 0.056700 1.581833 -3.547472 12 1 0 -1.966820 -0.921152 -2.322776 13 1 0 0.421963 -1.983378 0.384055 14 1 0 -1.277258 -1.550149 0.082979 15 1 0 -0.416772 1.851778 0.280515 16 1 0 1.297079 1.388128 0.563431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416929 0.000000 3 C 2.514274 1.416014 0.000000 4 C 3.546346 2.761455 2.668356 0.000000 5 C 2.656444 2.143720 2.803214 1.427837 0.000000 6 C 2.472570 2.749449 3.652441 2.529994 1.417013 7 H 1.093284 2.190717 3.465163 4.370774 3.238202 8 H 2.151365 1.091872 2.149262 2.902415 2.081332 9 H 2.793078 2.032828 2.901281 2.157691 1.091872 10 H 3.028796 3.459984 4.107622 2.806587 2.182473 11 H 2.832329 3.318579 4.456658 3.495730 2.204288 12 H 1.093244 2.176410 2.781331 3.936365 3.315033 13 H 3.412122 2.163298 1.093284 3.278476 3.538767 14 H 2.755311 2.156791 1.093244 3.291903 3.539435 15 H 3.987295 3.464670 3.210235 1.093244 2.195087 16 H 4.455911 3.455035 3.202047 1.093284 2.198110 6 7 8 9 10 6 C 0.000000 7 H 2.833013 0.000000 8 H 2.907700 2.517891 0.000000 9 H 2.148526 3.149576 1.418301 0.000000 10 H 1.093244 3.506020 3.837357 3.123383 0.000000 11 H 1.093284 2.761812 3.261364 2.526752 1.835235 12 H 2.957121 1.854613 3.120836 3.697624 3.140138 13 H 4.574169 4.231931 2.514846 3.389344 5.112684 14 H 4.121616 3.777418 3.103734 3.838876 4.343892 15 H 2.815003 4.883926 3.830843 3.133448 2.650404 16 H 3.448821 5.228930 3.352089 2.552275 3.794929 11 12 13 14 15 11 H 0.000000 12 H 3.443755 0.000000 13 H 5.319873 3.763183 0.000000 14 H 4.976839 2.580463 1.779238 0.000000 15 H 3.866592 4.107178 3.927164 3.514621 0.000000 16 H 4.298324 4.931126 3.487843 3.935926 1.797859 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 -0.992484 1.414339 0.201138 2 6 0 -1.068813 0.143114 -0.420028 3 6 0 -1.534879 -1.040734 0.201569 4 6 0 1.102338 -1.447178 0.198604 5 6 0 1.053089 -0.161951 -0.421464 6 6 0 1.454177 1.058140 0.177227 7 1 0 -1.011094 2.332884 -0.391481 8 1 0 -0.737227 0.068361 -1.457644 9 1 0 0.669089 -0.115005 -1.442505 10 1 0 1.846648 1.067786 1.197549 11 1 0 1.722295 1.938283 -0.413308 12 1 0 -1.260451 1.518337 1.255918 13 1 0 -2.106875 -1.754716 -0.397029 14 1 0 -1.998343 -0.953439 1.187857 15 1 0 1.464262 -1.554750 1.224577 16 1 0 1.331132 -2.342120 -0.386206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2921438 3.4491836 2.1930908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5133126062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.459586706 A.U. after 16 cycles Convg = 0.2641D-08 -V/T = 2.0037 ********************************************************************** 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 -- -11.18892 -11.18240 -11.18118 -11.17886 -11.17203 Alpha occ. eigenvalues -- -11.17085 -1.08892 -1.02174 -0.91752 -0.88237 Alpha occ. eigenvalues -- -0.80181 -0.71963 -0.65614 -0.61271 -0.59786 Alpha occ. eigenvalues -- -0.57116 -0.53737 -0.52618 -0.51254 -0.47378 Alpha occ. eigenvalues -- -0.45651 -0.27636 -0.25247 Alpha virt. eigenvalues -- 0.07812 0.12750 0.24460 0.29069 0.29582 Alpha virt. eigenvalues -- 0.32175 0.34078 0.34632 0.34941 0.35726 Alpha virt. eigenvalues -- 0.36252 0.39007 0.47411 0.50680 0.54993 Alpha virt. eigenvalues -- 0.57190 0.61579 0.83708 0.86555 0.94882 Alpha virt. eigenvalues -- 0.98027 0.98373 1.01546 1.02317 1.03007 Alpha virt. eigenvalues -- 1.04211 1.07578 1.11251 1.13674 1.21412 Alpha virt. eigenvalues -- 1.22307 1.25654 1.26048 1.30058 1.30986 Alpha virt. eigenvalues -- 1.34485 1.35073 1.35708 1.36455 1.37218 Alpha virt. eigenvalues -- 1.42726 1.43621 1.56379 1.60747 1.63895 Alpha virt. eigenvalues -- 1.77077 1.82493 2.00063 2.04923 2.27895 Alpha virt. eigenvalues -- 2.88290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295932 0.434041 -0.076608 -0.004594 -0.043572 0.053117 2 C 0.434041 5.622625 0.469493 -0.034699 -0.327984 -0.035216 3 C -0.076608 0.469493 5.228939 0.043642 -0.030670 -0.002434 4 C -0.004594 -0.034699 0.043642 5.227077 0.477427 -0.072860 5 C -0.043572 -0.327984 -0.030670 0.477427 5.604902 0.438252 6 C 0.053117 -0.035216 -0.002434 -0.072860 0.438252 5.262447 7 H 0.388391 -0.046813 0.001700 -0.000008 0.000438 -0.001514 8 H -0.047093 0.408932 -0.040740 0.001262 -0.028155 0.001457 9 H 0.000527 -0.025231 0.000722 -0.040896 0.407779 -0.046828 10 H -0.000939 0.000676 0.000027 0.000719 -0.048449 0.389773 11 H -0.001315 0.000600 -0.000009 0.001618 -0.044293 0.386668 12 H 0.391717 -0.050066 0.000483 0.000119 0.000689 -0.001654 13 H 0.002459 -0.048426 0.385678 -0.000155 0.000318 -0.000013 14 H -0.000380 -0.054690 0.390613 0.000054 0.000646 0.000064 15 H 0.000130 0.000763 -0.000387 0.390029 -0.050352 0.000230 16 H -0.000014 0.000124 -0.000303 0.386004 -0.044853 0.001955 7 8 9 10 11 12 1 C 0.388391 -0.047093 0.000527 -0.000939 -0.001315 0.391717 2 C -0.046813 0.408932 -0.025231 0.000676 0.000600 -0.050066 3 C 0.001700 -0.040740 0.000722 0.000027 -0.000009 0.000483 4 C -0.000008 0.001262 -0.040896 0.000719 0.001618 0.000119 5 C 0.000438 -0.028155 0.407779 -0.048449 -0.044293 0.000689 6 C -0.001514 0.001457 -0.046828 0.389773 0.386668 -0.001654 7 H 0.461813 -0.000763 0.000103 0.000005 -0.000036 -0.021684 8 H -0.000763 0.484197 -0.012347 -0.000041 0.000032 0.001898 9 H 0.000103 -0.012347 0.483883 0.001878 -0.000775 -0.000037 10 H 0.000005 -0.000041 0.001878 0.463526 -0.023913 -0.000096 11 H -0.000036 0.000032 -0.000775 -0.023913 0.460864 -0.000006 12 H -0.021684 0.001898 -0.000037 -0.000096 -0.000006 0.462056 13 H -0.000057 -0.002393 0.000039 0.000000 0.000000 -0.000004 14 H 0.000026 0.002321 -0.000046 -0.000006 0.000001 0.001711 15 H 0.000001 -0.000054 0.001992 0.001459 0.000017 -0.000011 16 H 0.000000 0.000074 -0.001746 0.000001 -0.000045 0.000001 13 14 15 16 1 C 0.002459 -0.000380 0.000130 -0.000014 2 C -0.048426 -0.054690 0.000763 0.000124 3 C 0.385678 0.390613 -0.000387 -0.000303 4 C -0.000155 0.000054 0.390029 0.386004 5 C 0.000318 0.000646 -0.050352 -0.044853 6 C -0.000013 0.000064 0.000230 0.001955 7 H -0.000057 0.000026 0.000001 0.000000 8 H -0.002393 0.002321 -0.000054 0.000074 9 H 0.000039 -0.000046 0.001992 -0.001746 10 H 0.000000 -0.000006 0.001459 0.000001 11 H 0.000000 0.000001 0.000017 -0.000045 12 H -0.000004 0.001711 -0.000011 0.000001 13 H 0.492402 -0.034490 0.000000 -0.000029 14 H -0.034490 0.499080 -0.000069 0.000003 15 H 0.000000 -0.000069 0.489601 -0.031031 16 H -0.000029 0.000003 -0.031031 0.482648 Mulliken atomic charges: 1 1 C -0.391798 2 C -0.314129 3 C -0.370146 4 C -0.374739 5 C -0.312124 6 C -0.373442 7 H 0.218400 8 H 0.231414 9 H 0.230983 10 H 0.215379 11 H 0.220592 12 H 0.214884 13 H 0.204672 14 H 0.195164 15 H 0.197679 16 H 0.207211 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041485 2 C -0.082715 3 C 0.029689 4 C 0.030151 5 C -0.081140 6 C 0.062529 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 630.2225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1362 Y= 0.7494 Z= -0.3546 Tot= 0.8402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7934 YY= -37.5430 ZZ= -36.9405 XY= 1.0705 XZ= 0.2832 YZ= 0.2679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0345 YY= 1.2160 ZZ= 1.8185 XY= 1.0705 XZ= 0.2832 YZ= 0.2679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8599 YYY= 4.4746 ZZZ= 0.3751 XYY= 2.3324 XXY= -1.9488 XXZ= 5.8606 XZZ= 0.0596 YZZ= 0.8277 YYZ= -2.8220 XYZ= -1.3788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -457.2181 YYYY= -334.2360 ZZZZ= -92.2831 XXXY= 18.2691 XXXZ= 1.5676 YYYX= -4.7648 YYYZ= -0.6287 ZZZX= 0.7904 ZZZY= 1.3114 XXYY= -115.3389 XXZZ= -83.1089 YYZZ= -72.3626 XXYZ= 1.0432 YYXZ= 0.1936 ZZXY= -0.1003 N-N= 2.225133126062D+02 E-N=-9.825866427750D+02 KE= 2.305994710374D+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 0.015363558 0.007445345 0.022346646 2 6 -0.045085920 -0.102747433 0.011172876 3 6 -0.003068287 -0.022449436 -0.052542535 4 6 0.005068839 0.014949681 -0.048824819 5 6 0.013111275 0.115101213 0.027568787 6 6 0.008625910 -0.019045810 0.024875117 7 1 0.000987267 0.009975797 0.014742932 8 1 -0.025576216 -0.039870778 0.002178729 9 1 -0.002200106 0.049676654 0.005437561 10 1 0.009860296 -0.011306424 0.000269233 11 1 -0.001622805 -0.010748431 0.014919678 12 1 0.014665489 -0.000018919 -0.001734374 13 1 0.007061352 0.027404759 0.000574465 14 1 0.007010144 0.016551218 -0.003056131 15 1 0.003814447 -0.011117587 -0.010191487 16 1 -0.008015242 -0.023799848 -0.007736677 ------------------------------------------------------------------- Cartesian Forces: Max 0.115101213 RMS 0.029779580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079096521 RMS 0.024745116 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 --- 0.00691 0.01763 0.01792 0.01871 0.03163 Eigenvalues --- 0.03264 0.03349 0.03800 0.04514 0.04592 Eigenvalues --- 0.04925 0.05151 0.05556 0.05970 0.07452 Eigenvalues --- 0.07487 0.07747 0.08039 0.08281 0.08601 Eigenvalues --- 0.08878 0.10080 0.10360 0.12435 0.15996 Eigenvalues --- 0.16000 0.17406 0.21931 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34597 0.34597 0.38311 0.40481 Eigenvalues --- 0.42015 0.427841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D15 D11 D12 D29 1 0.23065 0.22988 0.22906 0.22829 0.22239 D30 D26 D8 D9 D27 1 0.21629 0.21227 0.20850 0.20773 0.20617 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04942 0.04942 0.02453 0.04592 2 R2 -0.52927 -0.52927 -0.00092 0.01763 3 R3 0.00374 0.00374 -0.01463 0.01792 4 R4 0.00275 0.00275 -0.01394 0.01871 5 R5 -0.05078 -0.05078 -0.03490 0.03163 6 R6 0.00000 0.00000 -0.02273 0.03264 7 R7 0.66228 0.66228 0.04237 0.03349 8 R8 -0.00374 -0.00374 -0.00097 0.03800 9 R9 -0.00275 -0.00275 0.00455 0.04514 10 R10 -0.04905 -0.04905 0.00091 0.00691 11 R11 -0.00275 -0.00275 -0.00651 0.04925 12 R12 -0.00374 -0.00374 -0.00158 0.05151 13 R13 0.05017 0.05017 -0.00227 0.05556 14 R14 0.00000 0.00000 -0.00387 0.05970 15 R15 0.00275 0.00275 -0.00125 0.07452 16 R16 0.00374 0.00374 -0.00249 0.07487 17 A1 0.13504 0.13504 -0.00029 0.07747 18 A2 -0.01847 -0.01847 0.00115 0.08039 19 A3 -0.01635 -0.01635 0.00200 0.08281 20 A4 0.02397 0.02397 0.00020 0.08601 21 A5 -0.01551 -0.01551 -0.00411 0.08878 22 A6 -0.01738 -0.01738 -0.02782 0.10080 23 A7 0.00170 0.00170 -0.04462 0.10360 24 A8 -0.00951 -0.00951 -0.00224 0.12435 25 A9 0.00782 0.00782 0.00126 0.15996 26 A10 -0.11505 -0.11505 0.00106 0.16000 27 A11 0.04121 0.04121 0.00392 0.17406 28 A12 0.04140 0.04140 0.03717 0.21931 29 A13 -0.02010 -0.02010 -0.00167 0.34434 30 A14 -0.01811 -0.01811 -0.00812 0.34436 31 A15 0.02934 0.02934 -0.00981 0.34436 32 A16 -0.10755 -0.10755 -0.00639 0.34436 33 A17 0.00391 0.00391 0.00107 0.34440 34 A18 -0.01781 -0.01781 -0.00677 0.34440 35 A19 0.01596 0.01596 -0.00903 0.34440 36 A20 0.02427 0.02427 -0.00650 0.34440 37 A21 0.02700 0.02700 -0.01546 0.34597 38 A22 -0.00205 -0.00205 -0.01423 0.34597 39 A23 0.00972 0.00972 -0.01366 0.38311 40 A24 -0.00766 -0.00766 -0.01464 0.40481 41 A25 0.10343 0.10343 -0.02761 0.42015 42 A26 -0.00999 -0.00999 -0.05579 0.42784 43 A27 0.02497 0.02497 0.000001000.00000 44 A28 -0.01281 -0.01281 0.000001000.00000 45 A29 -0.00745 -0.00745 0.000001000.00000 46 A30 -0.02300 -0.02300 0.000001000.00000 47 D1 0.04892 0.04892 0.000001000.00000 48 D2 0.04874 0.04874 0.000001000.00000 49 D3 0.15767 0.15767 0.000001000.00000 50 D4 0.15749 0.15749 0.000001000.00000 51 D5 -0.00882 -0.00882 0.000001000.00000 52 D6 -0.00900 -0.00900 0.000001000.00000 53 D7 -0.00015 -0.00015 0.000001000.00000 54 D8 -0.02086 -0.02086 0.000001000.00000 55 D9 -0.00380 -0.00380 0.000001000.00000 56 D10 0.00426 0.00426 0.000001000.00000 57 D11 -0.01645 -0.01645 0.000001000.00000 58 D12 0.00061 0.00061 0.000001000.00000 59 D13 0.01848 0.01848 0.000001000.00000 60 D14 -0.00223 -0.00223 0.000001000.00000 61 D15 0.01483 0.01483 0.000001000.00000 62 D16 0.07246 0.07246 0.000001000.00000 63 D17 0.15338 0.15338 0.000001000.00000 64 D18 -0.00425 -0.00425 0.000001000.00000 65 D19 0.07258 0.07258 0.000001000.00000 66 D20 0.15350 0.15350 0.000001000.00000 67 D21 -0.00413 -0.00413 0.000001000.00000 68 D22 0.00639 0.00639 0.000001000.00000 69 D23 -0.01091 -0.01091 0.000001000.00000 70 D24 0.01360 0.01360 0.000001000.00000 71 D25 0.00434 0.00434 0.000001000.00000 72 D26 -0.01296 -0.01296 0.000001000.00000 73 D27 0.01155 0.01155 0.000001000.00000 74 D28 0.01055 0.01055 0.000001000.00000 75 D29 -0.00675 -0.00675 0.000001000.00000 76 D30 0.01777 0.01777 0.000001000.00000 77 D31 -0.05888 -0.05888 0.000001000.00000 78 D32 -0.05894 -0.05894 0.000001000.00000 79 D33 -0.00293 -0.00293 0.000001000.00000 80 D34 -0.00298 -0.00298 0.000001000.00000 81 D35 -0.14093 -0.14093 0.000001000.00000 82 D36 -0.14098 -0.14098 0.000001000.00000 83 D37 -0.04823 -0.04823 0.000001000.00000 84 D38 -0.00197 -0.00197 0.000001000.00000 85 D39 -0.14332 -0.14332 0.000001000.00000 86 D40 -0.04813 -0.04813 0.000001000.00000 87 D41 -0.00187 -0.00187 0.000001000.00000 88 D42 -0.14322 -0.14322 0.000001000.00000 RFO step: Lambda0=5.655989534D-02 Lambda=-7.09495417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.141 Iteration 1 RMS(Cart)= 0.03796614 RMS(Int)= 0.00150727 Iteration 2 RMS(Cart)= 0.00216298 RMS(Int)= 0.00018310 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00018310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67761 -0.05062 0.00000 -0.02345 -0.02338 2.65423 R2 4.67248 0.05045 0.00000 0.21343 0.21348 4.88596 R3 2.06601 -0.01561 0.00000 -0.00389 -0.00389 2.06212 R4 2.06593 -0.01468 0.00000 -0.00340 -0.00340 2.06253 R5 2.67588 -0.07001 0.00000 0.00692 0.00698 2.68286 R6 2.06334 -0.02847 0.00000 -0.00483 -0.00483 2.05851 R7 5.04246 0.05726 0.00000 -0.18628 -0.18633 4.85614 R8 2.06601 -0.01204 0.00000 -0.00081 -0.00081 2.06519 R9 2.06593 -0.01085 0.00000 -0.00094 -0.00094 2.06499 R10 2.69822 -0.07910 0.00000 0.00449 0.00444 2.70266 R11 2.06593 -0.01237 0.00000 -0.00120 -0.00120 2.06474 R12 2.06601 -0.01374 0.00000 -0.00110 -0.00110 2.06490 R13 2.67777 -0.05872 0.00000 -0.02477 -0.02485 2.65291 R14 2.06334 -0.03092 0.00000 -0.00524 -0.00524 2.05810 R15 2.06593 -0.01413 0.00000 -0.00331 -0.00331 2.06262 R16 2.06601 -0.01555 0.00000 -0.00388 -0.00388 2.06213 A1 1.49053 0.02755 0.00000 -0.03279 -0.03271 1.45782 A2 2.11207 -0.00333 0.00000 0.00507 0.00458 2.11665 A3 2.08875 -0.00322 0.00000 0.00404 0.00358 2.09234 A4 1.70383 0.00873 0.00000 -0.00553 -0.00552 1.69830 A5 1.83960 -0.03254 0.00000 -0.00656 -0.00653 1.83307 A6 2.02516 0.00476 0.00000 0.00708 0.00687 2.03202 A7 2.18384 0.03331 0.00000 0.00551 0.00561 2.18945 A8 2.05067 -0.01453 0.00000 0.00077 0.00070 2.05138 A9 2.04866 -0.01887 0.00000 -0.00634 -0.00640 2.04225 A10 1.37103 0.02450 0.00000 0.05126 0.05130 1.42233 A11 2.06899 -0.00400 0.00000 -0.01469 -0.01544 2.05355 A12 2.05873 -0.00689 0.00000 -0.01593 -0.01621 2.04252 A13 2.00094 0.00243 0.00000 0.00626 0.00649 2.00743 A14 2.01767 -0.03528 0.00000 -0.00800 -0.00783 2.00984 A15 1.90107 0.01565 0.00000 -0.00539 -0.00577 1.89530 A16 1.39924 0.02743 0.00000 0.04893 0.04875 1.44799 A17 1.91892 -0.03547 0.00000 -0.01464 -0.01460 1.90432 A18 1.90934 0.00385 0.00000 0.00664 0.00690 1.91624 A19 2.10312 -0.00747 0.00000 -0.00810 -0.00817 2.09495 A20 2.10801 -0.00509 0.00000 -0.00958 -0.01023 2.09778 A21 1.93069 0.01325 0.00000 -0.00542 -0.00567 1.92501 A22 2.19172 0.03420 0.00000 0.00693 0.00683 2.19856 A23 2.04534 -0.01712 0.00000 -0.00638 -0.00635 2.03899 A24 2.04611 -0.01716 0.00000 -0.00059 -0.00056 2.04555 A25 1.41825 0.03203 0.00000 -0.02098 -0.02118 1.39707 A26 1.92297 -0.03435 0.00000 -0.00925 -0.00917 1.91380 A27 1.70310 0.00508 0.00000 -0.00654 -0.00649 1.69661 A28 2.09848 -0.00626 0.00000 0.00250 0.00220 2.10067 A29 2.13456 -0.00343 0.00000 0.00067 0.00043 2.13499 A30 1.99213 0.00775 0.00000 0.00992 0.00976 2.00189 D1 1.88973 -0.04601 0.00000 -0.04141 -0.04131 1.84842 D2 -1.24555 -0.02789 0.00000 -0.03155 -0.03146 -1.27701 D3 -2.71556 -0.01935 0.00000 -0.06749 -0.06751 -2.78306 D4 0.43235 -0.00122 0.00000 -0.05763 -0.05766 0.37470 D5 0.05506 -0.02393 0.00000 -0.01548 -0.01543 0.03963 D6 -3.08022 -0.00580 0.00000 -0.00562 -0.00558 -3.08580 D7 -0.01118 0.00040 0.00000 0.00080 0.00074 -0.01044 D8 -2.08978 -0.00268 0.00000 0.00543 0.00536 -2.08442 D9 2.11228 -0.00160 0.00000 0.00083 0.00083 2.11311 D10 -2.11802 0.00091 0.00000 -0.00086 -0.00097 -2.11899 D11 2.08657 -0.00217 0.00000 0.00377 0.00364 2.09021 D12 0.00544 -0.00110 0.00000 -0.00083 -0.00088 0.00456 D13 2.07520 0.00245 0.00000 -0.00431 -0.00424 2.07096 D14 -0.00340 -0.00063 0.00000 0.00032 0.00038 -0.00302 D15 -2.08452 0.00045 0.00000 -0.00428 -0.00415 -2.08867 D16 -1.82047 0.04396 0.00000 -0.00074 -0.00075 -1.82122 D17 2.50838 0.02883 0.00000 -0.03373 -0.03351 2.47487 D18 0.15282 0.01600 0.00000 0.01525 0.01504 0.16786 D19 1.31481 0.02587 0.00000 -0.01056 -0.01053 1.30428 D20 -0.63953 0.01074 0.00000 -0.04355 -0.04329 -0.68282 D21 -2.99509 -0.00209 0.00000 0.00543 0.00526 -2.98983 D22 0.00751 -0.00032 0.00000 -0.00212 -0.00204 0.00547 D23 2.08477 0.00037 0.00000 0.00482 0.00465 2.08942 D24 -2.07494 -0.00333 0.00000 -0.00696 -0.00723 -2.08217 D25 2.03781 0.00537 0.00000 0.00283 0.00318 2.04100 D26 -2.16811 0.00605 0.00000 0.00977 0.00987 -2.15824 D27 -0.04464 0.00236 0.00000 -0.00201 -0.00201 -0.04665 D28 -2.01153 -0.00311 0.00000 -0.00668 -0.00648 -2.01801 D29 0.06574 -0.00242 0.00000 0.00026 0.00020 0.06594 D30 2.18921 -0.00612 0.00000 -0.01152 -0.01168 2.17753 D31 1.88469 -0.04696 0.00000 -0.00576 -0.00584 1.87885 D32 -1.25153 -0.02970 0.00000 0.00364 0.00359 -1.24794 D33 0.00945 -0.02121 0.00000 -0.01629 -0.01623 -0.00678 D34 -3.12677 -0.00395 0.00000 -0.00689 -0.00681 -3.13358 D35 -2.53439 -0.02684 0.00000 0.02986 0.02966 -2.50473 D36 0.61258 -0.00958 0.00000 0.03926 0.03909 0.65166 D37 -1.88443 0.04305 0.00000 0.03995 0.03994 -1.84449 D38 0.00612 0.02112 0.00000 0.01750 0.01747 0.02359 D39 2.76722 0.01663 0.00000 0.06089 0.06096 2.82818 D40 1.25180 0.02578 0.00000 0.03053 0.03046 1.28226 D41 -3.14084 0.00385 0.00000 0.00808 0.00799 -3.13285 D42 -0.37975 -0.00064 0.00000 0.05147 0.05149 -0.32826 Item Value Threshold Converged? Maximum Force 0.079097 0.000450 NO RMS Force 0.024745 0.000300 NO Maximum Displacement 0.113502 0.001800 NO RMS Displacement 0.039254 0.001200 NO Predicted change in Energy=-9.241185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911065 -0.956436 -2.569235 2 6 0 0.049156 -1.076119 -1.551184 3 6 0 -0.231757 -1.269039 -0.172980 4 6 0 0.413039 1.216956 -0.085148 5 6 0 0.592373 1.039079 -1.492853 6 6 0 -0.245955 1.541153 -2.500797 7 1 0 -0.654862 -1.139683 -3.614008 8 1 0 1.097735 -1.001046 -1.836600 9 1 0 1.451605 0.448776 -1.808131 10 1 0 -1.117175 2.146114 -2.243207 11 1 0 0.076652 1.625466 -3.539835 12 1 0 -1.973405 -0.973328 -2.319445 13 1 0 0.424940 -1.936991 0.389975 14 1 0 -1.267427 -1.490086 0.096507 15 1 0 -0.436021 1.793694 0.289378 16 1 0 1.279711 1.351607 0.566575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404556 0.000000 3 C 2.510223 1.419710 0.000000 4 C 3.556343 2.745882 2.569756 0.000000 5 C 2.720479 2.184616 2.783642 1.430187 0.000000 6 C 2.585538 2.799816 3.649125 2.524824 1.403860 7 H 1.091224 2.180580 3.469356 4.375731 3.286624 8 H 2.138696 1.089319 2.146393 2.907908 2.129709 9 H 2.852387 2.087628 2.908319 2.153460 1.089099 10 H 3.126434 3.495999 4.090608 2.803945 2.170509 11 H 2.929824 3.354706 4.450729 3.494982 2.190879 12 H 1.091442 2.165998 2.779946 3.935040 3.363964 13 H 3.391655 2.156481 1.092853 3.189556 3.525630 14 H 2.741889 2.149335 1.092747 3.191401 3.518749 15 H 3.995066 3.443674 3.104163 1.092611 2.191663 16 H 4.467647 3.448626 3.114364 1.092700 2.193479 6 7 8 9 10 6 C 0.000000 7 H 2.931438 0.000000 8 H 2.951175 2.499999 0.000000 9 H 2.134193 3.197124 1.492656 0.000000 10 H 1.091492 3.590166 3.869854 3.109481 0.000000 11 H 1.091230 2.861235 3.292747 2.504773 1.837809 12 H 3.056074 1.855296 3.108988 3.743597 3.235716 13 H 4.572106 4.222979 2.507246 3.402587 5.097402 14 H 4.120413 3.777028 3.093550 3.844472 4.326521 15 H 2.808020 4.887639 3.831809 3.125936 2.646159 16 H 3.431086 5.237020 3.367988 2.546346 3.777721 11 12 13 14 15 11 H 0.000000 12 H 3.527862 0.000000 13 H 5.315619 3.744552 0.000000 14 H 4.973549 2.569488 1.774811 0.000000 15 H 3.867041 4.101941 3.830063 3.392881 0.000000 16 H 4.287767 4.931247 3.402455 3.845009 1.793325 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 -1.086088 1.394010 0.205541 2 6 0 -1.088415 0.136665 -0.420443 3 6 0 -1.459229 -1.088298 0.193998 4 6 0 1.089089 -1.419533 0.193225 5 6 0 1.080122 -0.127902 -0.420814 6 6 0 1.479581 1.074890 0.182963 7 1 0 -1.116291 2.316621 -0.376392 8 1 0 -0.765941 0.091046 -1.459936 9 1 0 0.717527 -0.073755 -1.446352 10 1 0 1.859032 1.079034 1.206367 11 1 0 1.723339 1.966298 -0.397344 12 1 0 -1.351717 1.476494 1.260948 13 1 0 -2.019090 -1.808610 -0.407697 14 1 0 -1.919532 -1.028266 1.183248 15 1 0 1.435368 -1.532934 1.223288 16 1 0 1.346941 -2.304914 -0.392955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2952181 3.4195152 2.1820373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2181633691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.475450168 A.U. after 15 cycles Convg = 0.4738D-08 -V/T = 2.0037 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 0.023762388 -0.013293498 0.034519634 2 6 -0.048905929 -0.086543098 -0.020621064 3 6 -0.003233002 -0.005029148 -0.029513955 4 6 -0.004067389 -0.002062121 -0.025252690 5 6 0.002542722 0.103606551 -0.004773772 6 6 0.024544100 -0.004577723 0.037148716 7 1 0.000804879 0.012776368 0.012752101 8 1 -0.021441762 -0.032996072 0.002102238 9 1 -0.002213457 0.040565136 0.005376379 10 1 0.008251488 -0.010696113 -0.000491516 11 1 -0.003520880 -0.012557688 0.012719121 12 1 0.012941873 0.000807027 -0.002138839 13 1 0.006823202 0.025118241 -0.000471446 14 1 0.006829531 0.016425929 -0.002498918 15 1 0.003698217 -0.010865996 -0.009997892 16 1 -0.006815980 -0.020677796 -0.008858097 ------------------------------------------------------------------- Cartesian Forces: Max 0.103606551 RMS 0.026061884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071004383 RMS 0.021396858 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 --- -0.11546 0.00680 0.01772 0.01823 0.01955 Eigenvalues --- 0.03190 0.03266 0.03852 0.04703 0.04748 Eigenvalues --- 0.05067 0.05235 0.05404 0.05917 0.07366 Eigenvalues --- 0.07493 0.07732 0.08039 0.08241 0.08576 Eigenvalues --- 0.08898 0.10198 0.10941 0.12374 0.15987 Eigenvalues --- 0.15998 0.17443 0.22002 0.34422 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34441 0.34592 0.34597 0.37133 0.38517 Eigenvalues --- 0.40683 0.427841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D4 D3 D17 1 0.67073 -0.52937 0.15235 0.15201 0.14930 D20 D42 D39 A1 D35 1 0.14883 -0.13768 -0.13745 0.13622 -0.13567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04910 0.04910 -0.00530 -0.11546 2 R2 -0.52937 -0.52937 0.00058 0.00680 3 R3 0.00352 0.00352 0.00030 0.01772 4 R4 0.00253 0.00253 -0.00103 0.01823 5 R5 -0.05246 -0.05246 0.00480 0.01955 6 R6 -0.00047 -0.00047 -0.00116 0.03190 7 R7 0.67073 0.67073 -0.00641 0.03266 8 R8 -0.00398 -0.00398 -0.00161 0.03852 9 R9 -0.00296 -0.00296 0.03870 0.04703 10 R10 -0.04956 -0.04956 0.01797 0.04748 11 R11 -0.00298 -0.00298 0.00529 0.05067 12 R12 -0.00401 -0.00401 -0.01159 0.05235 13 R13 0.04982 0.04982 -0.00508 0.05404 14 R14 -0.00051 -0.00051 -0.00203 0.05917 15 R15 0.00254 0.00254 -0.00323 0.07366 16 R16 0.00352 0.00352 -0.00642 0.07493 17 A1 0.13622 0.13622 -0.00007 0.07732 18 A2 -0.01489 -0.01489 -0.00133 0.08039 19 A3 -0.01309 -0.01309 0.00725 0.08241 20 A4 0.01923 0.01923 -0.00183 0.08576 21 A5 -0.02200 -0.02200 0.00225 0.08898 22 A6 -0.01390 -0.01390 -0.00501 0.10198 23 A7 0.00235 0.00235 -0.05110 0.10941 24 A8 -0.00977 -0.00977 -0.00307 0.12374 25 A9 0.00741 0.00741 -0.00085 0.15987 26 A10 -0.11453 -0.11453 0.00071 0.15998 27 A11 0.04439 0.04439 0.00300 0.17443 28 A12 0.04279 0.04279 0.03164 0.22002 29 A13 -0.01648 -0.01648 -0.01264 0.34422 30 A14 -0.01594 -0.01594 0.00092 0.34434 31 A15 0.02684 0.02684 0.00000 0.34436 32 A16 -0.10663 -0.10663 -0.00104 0.34436 33 A17 0.00256 0.00256 -0.00073 0.34439 34 A18 -0.01349 -0.01349 0.00142 0.34440 35 A19 0.01703 0.01703 0.00000 0.34440 36 A20 0.02656 0.02656 -0.00507 0.34441 37 A21 0.02665 0.02665 -0.02055 0.34592 38 A22 -0.00051 -0.00051 -0.00531 0.34597 39 A23 0.00898 0.00898 0.00156 0.37133 40 A24 -0.00847 -0.00847 0.01148 0.38517 41 A25 0.10682 0.10682 -0.01010 0.40683 42 A26 -0.01191 -0.01191 -0.05774 0.42784 43 A27 0.01992 0.01992 0.000001000.00000 44 A28 -0.01143 -0.01143 0.000001000.00000 45 A29 -0.00520 -0.00520 0.000001000.00000 46 A30 -0.02065 -0.02065 0.000001000.00000 47 D1 0.04676 0.04676 0.000001000.00000 48 D2 0.04710 0.04710 0.000001000.00000 49 D3 0.15201 0.15201 0.000001000.00000 50 D4 0.15235 0.15235 0.000001000.00000 51 D5 -0.00436 -0.00436 0.000001000.00000 52 D6 -0.00403 -0.00403 0.000001000.00000 53 D7 -0.00059 -0.00059 0.000001000.00000 54 D8 -0.02172 -0.02172 0.000001000.00000 55 D9 -0.00411 -0.00411 0.000001000.00000 56 D10 0.00441 0.00441 0.000001000.00000 57 D11 -0.01673 -0.01673 0.000001000.00000 58 D12 0.00088 0.00088 0.000001000.00000 59 D13 0.01867 0.01867 0.000001000.00000 60 D14 -0.00246 -0.00246 0.000001000.00000 61 D15 0.01515 0.01515 0.000001000.00000 62 D16 0.07564 0.07564 0.000001000.00000 63 D17 0.14930 0.14930 0.000001000.00000 64 D18 0.00410 0.00410 0.000001000.00000 65 D19 0.07517 0.07517 0.000001000.00000 66 D20 0.14883 0.14883 0.000001000.00000 67 D21 0.00362 0.00362 0.000001000.00000 68 D22 0.00542 0.00542 0.000001000.00000 69 D23 -0.01139 -0.01139 0.000001000.00000 70 D24 0.01465 0.01465 0.000001000.00000 71 D25 0.00220 0.00220 0.000001000.00000 72 D26 -0.01461 -0.01461 0.000001000.00000 73 D27 0.01143 0.01143 0.000001000.00000 74 D28 0.01053 0.01053 0.000001000.00000 75 D29 -0.00628 -0.00628 0.000001000.00000 76 D30 0.01976 0.01976 0.000001000.00000 77 D31 -0.06078 -0.06078 0.000001000.00000 78 D32 -0.06042 -0.06042 0.000001000.00000 79 D33 -0.00420 -0.00420 0.000001000.00000 80 D34 -0.00384 -0.00384 0.000001000.00000 81 D35 -0.13567 -0.13567 0.000001000.00000 82 D36 -0.13531 -0.13531 0.000001000.00000 83 D37 -0.04600 -0.04600 0.000001000.00000 84 D38 -0.00006 -0.00006 0.000001000.00000 85 D39 -0.13745 -0.13745 0.000001000.00000 86 D40 -0.04624 -0.04624 0.000001000.00000 87 D41 -0.00030 -0.00030 0.000001000.00000 88 D42 -0.13768 -0.13768 0.000001000.00000 RFO step: Lambda0=2.425708008D-04 Lambda=-5.13872585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.07499631 RMS(Int)= 0.00240998 Iteration 2 RMS(Cart)= 0.00339660 RMS(Int)= 0.00052002 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00051998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65423 -0.06593 0.00000 -0.05832 -0.05842 2.59581 R2 4.88596 0.05503 0.00000 0.16152 0.16177 5.04773 R3 2.06212 -0.01417 0.00000 -0.01302 -0.01302 2.04909 R4 2.06253 -0.01310 0.00000 -0.01194 -0.01194 2.05059 R5 2.68286 -0.04211 0.00000 -0.02294 -0.02284 2.66002 R6 2.05851 -0.02346 0.00000 -0.02035 -0.02035 2.03816 R7 4.85614 0.03081 0.00000 0.14017 0.13992 4.99605 R8 2.06519 -0.01150 0.00000 -0.01089 -0.01089 2.05430 R9 2.06499 -0.01041 0.00000 -0.00988 -0.00988 2.05511 R10 2.70266 -0.05149 0.00000 -0.03290 -0.03296 2.66971 R11 2.06474 -0.01204 0.00000 -0.01150 -0.01150 2.05323 R12 2.06490 -0.01324 0.00000 -0.01259 -0.01259 2.05231 R13 2.65291 -0.07100 0.00000 -0.06143 -0.06138 2.59154 R14 2.05810 -0.02529 0.00000 -0.02183 -0.02183 2.03627 R15 2.06262 -0.01263 0.00000 -0.01152 -0.01152 2.05110 R16 2.06213 -0.01412 0.00000 -0.01299 -0.01299 2.04914 A1 1.45782 0.01861 0.00000 0.05399 0.05379 1.51161 A2 2.11665 -0.00185 0.00000 -0.00457 -0.00542 2.11123 A3 2.09234 -0.00167 0.00000 -0.00249 -0.00167 2.09067 A4 1.69830 0.00821 0.00000 0.01481 0.01500 1.71330 A5 1.83307 -0.02793 0.00000 -0.05552 -0.05550 1.77757 A6 2.03202 0.00358 0.00000 0.00248 0.00239 2.03441 A7 2.18945 0.02545 0.00000 0.02113 0.02075 2.21020 A8 2.05138 -0.01243 0.00000 -0.01206 -0.01241 2.03897 A9 2.04225 -0.01323 0.00000 -0.00974 -0.01007 2.03218 A10 1.42233 0.02498 0.00000 0.06134 0.06112 1.48344 A11 2.05355 -0.00445 0.00000 -0.00086 -0.00050 2.05305 A12 2.04252 -0.00634 0.00000 -0.00712 -0.00542 2.03711 A13 2.00743 -0.00076 0.00000 -0.01851 -0.01899 1.98845 A14 2.00984 -0.03138 0.00000 -0.06897 -0.06964 1.94020 A15 1.89530 0.01510 0.00000 0.02904 0.02747 1.92277 A16 1.44799 0.02691 0.00000 0.05937 0.05860 1.50659 A17 1.90432 -0.03058 0.00000 -0.05933 -0.05914 1.84518 A18 1.91624 0.00103 0.00000 -0.00983 -0.00970 1.90653 A19 2.09495 -0.00692 0.00000 -0.01440 -0.01322 2.08173 A20 2.09778 -0.00575 0.00000 -0.00701 -0.00691 2.09087 A21 1.92501 0.01260 0.00000 0.02435 0.02352 1.94853 A22 2.19856 0.02572 0.00000 0.02022 0.02017 2.21873 A23 2.03899 -0.01224 0.00000 -0.00826 -0.00869 2.03030 A24 2.04555 -0.01367 0.00000 -0.01253 -0.01294 2.03261 A25 1.39707 0.02217 0.00000 0.05684 0.05712 1.45419 A26 1.91380 -0.02890 0.00000 -0.05856 -0.05891 1.85489 A27 1.69661 0.00492 0.00000 0.01037 0.01072 1.70733 A28 2.10067 -0.00385 0.00000 -0.00338 -0.00225 2.09843 A29 2.13499 -0.00232 0.00000 -0.00780 -0.00883 2.12616 A30 2.00189 0.00612 0.00000 0.00716 0.00695 2.00884 D1 1.84842 -0.04210 0.00000 -0.11928 -0.11919 1.72922 D2 -1.27701 -0.02529 0.00000 -0.06785 -0.06766 -1.34467 D3 -2.78306 -0.02119 0.00000 -0.06922 -0.06937 -2.85243 D4 0.37470 -0.00438 0.00000 -0.01779 -0.01784 0.35686 D5 0.03963 -0.02033 0.00000 -0.08562 -0.08567 -0.04604 D6 -3.08580 -0.00352 0.00000 -0.03418 -0.03414 -3.11994 D7 -0.01044 0.00035 0.00000 0.00345 0.00363 -0.00681 D8 -2.08442 -0.00257 0.00000 -0.01086 -0.00974 -2.09417 D9 2.11311 -0.00174 0.00000 -0.00351 -0.00256 2.11055 D10 -2.11899 0.00116 0.00000 0.00448 0.00366 -2.11533 D11 2.09021 -0.00176 0.00000 -0.00983 -0.00972 2.08049 D12 0.00456 -0.00094 0.00000 -0.00248 -0.00254 0.00202 D13 2.07096 0.00259 0.00000 0.01292 0.01206 2.08302 D14 -0.00302 -0.00033 0.00000 -0.00139 -0.00132 -0.00434 D15 -2.08867 0.00050 0.00000 0.00596 0.00586 -2.08281 D16 -1.82122 0.03666 0.00000 0.10918 0.10959 -1.71164 D17 2.47487 0.02515 0.00000 0.09908 0.09933 2.57420 D18 0.16786 0.01326 0.00000 0.06135 0.06137 0.22923 D19 1.30428 0.01993 0.00000 0.05797 0.05821 1.36249 D20 -0.68282 0.00842 0.00000 0.04786 0.04796 -0.63486 D21 -2.98983 -0.00347 0.00000 0.01013 0.00999 -2.97983 D22 0.00547 -0.00040 0.00000 0.00078 0.00083 0.00630 D23 2.08942 -0.00054 0.00000 0.00183 0.00085 2.09027 D24 -2.08217 -0.00360 0.00000 -0.01155 -0.01168 -2.09385 D25 2.04100 0.00581 0.00000 0.02601 0.02593 2.06692 D26 -2.15824 0.00566 0.00000 0.02706 0.02595 -2.13229 D27 -0.04665 0.00261 0.00000 0.01368 0.01342 -0.03323 D28 -2.01801 -0.00266 0.00000 -0.01463 -0.01331 -2.03132 D29 0.06594 -0.00281 0.00000 -0.01358 -0.01329 0.05265 D30 2.17753 -0.00586 0.00000 -0.02696 -0.02582 2.15171 D31 1.87885 -0.03852 0.00000 -0.11309 -0.11323 1.76563 D32 -1.24794 -0.02292 0.00000 -0.06588 -0.06585 -1.31379 D33 -0.00678 -0.01802 0.00000 -0.07734 -0.07721 -0.08399 D34 -3.13358 -0.00242 0.00000 -0.03013 -0.02983 3.11978 D35 -2.50473 -0.02230 0.00000 -0.09096 -0.09126 -2.59599 D36 0.65166 -0.00670 0.00000 -0.04375 -0.04389 0.60778 D37 -1.84449 0.03844 0.00000 0.10804 0.10808 -1.73641 D38 0.02359 0.01736 0.00000 0.07195 0.07212 0.09572 D39 2.82818 0.01834 0.00000 0.05890 0.05910 2.88727 D40 1.28226 0.02280 0.00000 0.06071 0.06068 1.34294 D41 -3.13285 0.00172 0.00000 0.02462 0.02473 -3.10812 D42 -0.32826 0.00270 0.00000 0.01157 0.01170 -0.31656 Item Value Threshold Converged? Maximum Force 0.071004 0.000450 NO RMS Force 0.021397 0.000300 NO Maximum Displacement 0.388395 0.001800 NO RMS Displacement 0.075311 0.001200 NO Predicted change in Energy=-6.997484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910436 -1.003090 -2.563734 2 6 0 0.016878 -1.195403 -1.568746 3 6 0 -0.241530 -1.304175 -0.189327 4 6 0 0.426250 1.252268 -0.098014 5 6 0 0.623496 1.156847 -1.493666 6 6 0 -0.229833 1.578564 -2.480921 7 1 0 -0.662634 -1.194455 -3.601883 8 1 0 1.053779 -1.206576 -1.865359 9 1 0 1.517806 0.649705 -1.816352 10 1 0 -1.133404 2.123375 -2.226314 11 1 0 0.093043 1.679199 -3.511190 12 1 0 -1.966212 -0.963191 -2.316256 13 1 0 0.407670 -1.950660 0.395791 14 1 0 -1.278609 -1.449819 0.103849 15 1 0 -0.449627 1.771997 0.280479 16 1 0 1.280906 1.375530 0.560655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373644 0.000000 3 C 2.485136 1.407623 0.000000 4 C 3.599048 2.884741 2.643798 0.000000 5 C 2.857153 2.430371 2.916540 1.412748 0.000000 6 C 2.671145 2.930498 3.682625 2.493022 1.371381 7 H 1.084333 2.143684 3.440190 4.410127 3.409887 8 H 2.094583 1.078549 2.120480 3.092444 2.430858 9 H 3.030952 2.391342 3.091945 2.123031 1.077548 10 H 3.152515 3.573490 4.085689 2.778670 2.134864 11 H 3.016507 3.470191 4.477414 3.455874 2.150495 12 H 1.085126 2.131980 2.759461 3.943694 3.446418 13 H 3.375512 2.140686 1.087091 3.240823 3.643245 14 H 2.729673 2.130865 1.087518 3.201337 3.600661 15 H 4.000376 3.527425 3.118791 1.086525 2.162774 16 H 4.496846 3.569567 3.171924 1.086036 2.168005 6 7 8 9 10 6 C 0.000000 7 H 3.022169 0.000000 8 H 3.127872 2.441667 0.000000 9 H 2.087744 3.367992 1.914028 0.000000 10 H 1.085396 3.622404 4.000329 3.060831 0.000000 11 H 1.084357 2.972736 3.458247 2.441778 1.830948 12 H 3.082635 1.845436 3.063150 3.871655 3.198210 13 H 4.597532 4.206993 2.466560 3.589969 5.084103 14 H 4.117289 3.765246 3.062185 3.989374 4.268308 15 H 2.776879 4.890598 3.966957 3.086589 2.622028 16 H 3.402167 5.263924 3.550268 2.496618 3.762361 11 12 13 14 15 11 H 0.000000 12 H 3.556771 0.000000 13 H 5.342224 3.737059 0.000000 14 H 4.974000 2.562521 1.783145 0.000000 15 H 3.831430 4.065012 3.821836 3.331442 0.000000 16 H 4.252429 4.928489 3.442856 3.839581 1.797339 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 -1.208357 1.320824 0.202370 2 6 0 -1.216769 0.096105 -0.419634 3 6 0 -1.430289 -1.154353 0.190421 4 6 0 1.206413 -1.347829 0.184494 5 6 0 1.207842 -0.071116 -0.420369 6 6 0 1.456112 1.132655 0.187893 7 1 0 -1.301109 2.237538 -0.369304 8 1 0 -0.978607 0.082789 -1.471475 9 1 0 0.931756 -0.035161 -1.461328 10 1 0 1.769082 1.165794 1.226660 11 1 0 1.664341 2.030055 -0.384071 12 1 0 -1.421208 1.387552 1.264322 13 1 0 -1.930065 -1.922096 -0.394867 14 1 0 -1.820880 -1.142921 1.205312 15 1 0 1.497031 -1.442082 1.227179 16 1 0 1.499949 -2.219184 -0.393478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3594188 3.1498308 2.0856819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0140795776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.527750203 A.U. after 15 cycles Convg = 0.2469D-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 0.007042349 -0.005902926 0.017766944 2 6 -0.020540077 -0.037534898 -0.007435636 3 6 -0.005185434 -0.000048682 -0.019531328 4 6 -0.007946131 -0.005601612 -0.015481067 5 6 0.003308699 0.045482590 0.003340396 6 6 0.006190962 0.000098853 0.018158107 7 1 0.000839737 0.011244040 0.007892722 8 1 -0.005070936 -0.012330594 0.000396228 9 1 0.002474750 0.013328557 0.002190311 10 1 0.004380657 -0.007812712 -0.001350605 11 1 -0.002992670 -0.010834143 0.007856550 12 1 0.007721459 0.001173888 -0.002796267 13 1 0.006799521 0.021290521 0.000673187 14 1 0.005350793 0.013638484 -0.000126091 15 1 0.002196199 -0.008281652 -0.005837287 16 1 -0.004569878 -0.017909714 -0.005716163 ------------------------------------------------------------------- Cartesian Forces: Max 0.045482590 RMS 0.012565497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028893882 RMS 0.009483820 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 --- -0.09469 0.00620 0.01794 0.01836 0.01908 Eigenvalues --- 0.02738 0.03171 0.04253 0.04875 0.05330 Eigenvalues --- 0.05507 0.05627 0.05975 0.06856 0.07242 Eigenvalues --- 0.07828 0.07874 0.07967 0.08208 0.08260 Eigenvalues --- 0.08522 0.10261 0.12172 0.14897 0.15958 Eigenvalues --- 0.15992 0.17625 0.27848 0.34387 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34597 0.35841 0.37418 0.38889 Eigenvalues --- 0.40797 0.466631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D20 D4 1 0.67988 -0.51303 0.15838 0.15298 0.15035 D3 D35 A1 D36 D42 1 0.14551 -0.14349 0.14016 -0.13887 -0.13644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04355 0.04355 -0.00739 -0.09469 2 R2 -0.51303 -0.51303 0.00071 0.00620 3 R3 0.00237 0.00237 -0.00068 0.01794 4 R4 0.00148 0.00148 -0.00190 0.01836 5 R5 -0.05415 -0.05415 0.00554 0.01908 6 R6 -0.00224 -0.00224 -0.01646 0.02738 7 R7 0.67988 0.67988 -0.00029 0.03171 8 R8 -0.00491 -0.00491 -0.00166 0.04253 9 R9 -0.00381 -0.00381 0.01040 0.04875 10 R10 -0.05188 -0.05188 -0.00208 0.05330 11 R11 -0.00397 -0.00397 0.00399 0.05507 12 R12 -0.00509 -0.00509 -0.00033 0.05627 13 R13 0.04409 0.04409 -0.00002 0.05975 14 R14 -0.00241 -0.00241 0.00089 0.06856 15 R15 0.00153 0.00153 -0.00173 0.07242 16 R16 0.00237 0.00237 -0.00472 0.07828 17 A1 0.14016 0.14016 -0.00154 0.07874 18 A2 -0.01976 -0.01976 0.00421 0.07967 19 A3 -0.01106 -0.01106 -0.00382 0.08208 20 A4 0.02248 0.02248 0.00929 0.08260 21 A5 -0.02654 -0.02654 -0.00339 0.08522 22 A6 -0.01417 -0.01417 -0.00024 0.10261 23 A7 0.00334 0.00334 -0.00092 0.12172 24 A8 -0.01025 -0.01025 -0.01401 0.14897 25 A9 0.00663 0.00663 0.00095 0.15958 26 A10 -0.10930 -0.10930 0.00116 0.15992 27 A11 0.04531 0.04531 -0.00176 0.17625 28 A12 0.03938 0.03938 0.00464 0.27848 29 A13 -0.01889 -0.01889 -0.01089 0.34387 30 A14 -0.02245 -0.02245 -0.00002 0.34434 31 A15 0.02821 0.02821 -0.00046 0.34436 32 A16 -0.10091 -0.10091 0.00003 0.34436 33 A17 -0.00303 -0.00303 0.00006 0.34439 34 A18 -0.01537 -0.01537 -0.00110 0.34440 35 A19 0.01410 0.01410 -0.00028 0.34440 36 A20 0.02715 0.02715 -0.00008 0.34440 37 A21 0.02905 0.02905 -0.00006 0.34597 38 A22 0.00184 0.00184 -0.00252 0.35841 39 A23 0.00766 0.00766 -0.00496 0.37418 40 A24 -0.00971 -0.00971 0.00247 0.38889 41 A25 0.11154 0.11154 -0.00392 0.40797 42 A26 -0.01750 -0.01750 -0.03118 0.46663 43 A27 0.02248 0.02248 0.000001000.00000 44 A28 -0.00946 -0.00946 0.000001000.00000 45 A29 -0.00981 -0.00981 0.000001000.00000 46 A30 -0.02031 -0.02031 0.000001000.00000 47 D1 0.03594 0.03594 0.000001000.00000 48 D2 0.04078 0.04078 0.000001000.00000 49 D3 0.14551 0.14551 0.000001000.00000 50 D4 0.15035 0.15035 0.000001000.00000 51 D5 -0.01300 -0.01300 0.000001000.00000 52 D6 -0.00817 -0.00817 0.000001000.00000 53 D7 0.00043 0.00043 0.000001000.00000 54 D8 -0.01920 -0.01920 0.000001000.00000 55 D9 -0.00070 -0.00070 0.000001000.00000 56 D10 0.00155 0.00155 0.000001000.00000 57 D11 -0.01807 -0.01807 0.000001000.00000 58 D12 0.00042 0.00042 0.000001000.00000 59 D13 0.01686 0.01686 0.000001000.00000 60 D14 -0.00277 -0.00277 0.000001000.00000 61 D15 0.01573 0.01573 0.000001000.00000 62 D16 0.08481 0.08481 0.000001000.00000 63 D17 0.15838 0.15838 0.000001000.00000 64 D18 0.00827 0.00827 0.000001000.00000 65 D19 0.07942 0.07942 0.000001000.00000 66 D20 0.15298 0.15298 0.000001000.00000 67 D21 0.00287 0.00287 0.000001000.00000 68 D22 0.00494 0.00494 0.000001000.00000 69 D23 -0.00957 -0.00957 0.000001000.00000 70 D24 0.01496 0.01496 0.000001000.00000 71 D25 0.00244 0.00244 0.000001000.00000 72 D26 -0.01207 -0.01207 0.000001000.00000 73 D27 0.01247 0.01247 0.000001000.00000 74 D28 0.00729 0.00729 0.000001000.00000 75 D29 -0.00723 -0.00723 0.000001000.00000 76 D30 0.01731 0.01731 0.000001000.00000 77 D31 -0.07031 -0.07031 0.000001000.00000 78 D32 -0.06569 -0.06569 0.000001000.00000 79 D33 -0.01117 -0.01117 0.000001000.00000 80 D34 -0.00654 -0.00654 0.000001000.00000 81 D35 -0.14349 -0.14349 0.000001000.00000 82 D36 -0.13887 -0.13887 0.000001000.00000 83 D37 -0.03692 -0.03692 0.000001000.00000 84 D38 0.00628 0.00628 0.000001000.00000 85 D39 -0.13235 -0.13235 0.000001000.00000 86 D40 -0.04101 -0.04101 0.000001000.00000 87 D41 0.00219 0.00219 0.000001000.00000 88 D42 -0.13644 -0.13644 0.000001000.00000 RFO step: Lambda0=5.733287366D-04 Lambda=-1.49325814D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06318256 RMS(Int)= 0.00303192 Iteration 2 RMS(Cart)= 0.00308795 RMS(Int)= 0.00143439 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00143437 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59581 -0.02821 0.00000 -0.03096 -0.03107 2.56474 R2 5.04773 0.01567 0.00000 -0.11038 -0.10996 4.93777 R3 2.04909 -0.00935 0.00000 -0.01347 -0.01347 2.03563 R4 2.05059 -0.00811 0.00000 -0.01110 -0.01110 2.03949 R5 2.66002 -0.02058 0.00000 -0.01027 -0.01045 2.64957 R6 2.03816 -0.00486 0.00000 0.00352 0.00352 2.04169 R7 4.99605 -0.00660 0.00000 -0.08696 -0.08738 4.90868 R8 2.05430 -0.00824 0.00000 -0.01326 -0.01326 2.04104 R9 2.05511 -0.00696 0.00000 -0.01084 -0.01084 2.04427 R10 2.66971 -0.02842 0.00000 -0.02321 -0.02301 2.64670 R11 2.05323 -0.00777 0.00000 -0.01195 -0.01195 2.04128 R12 2.05231 -0.00910 0.00000 -0.01440 -0.01440 2.03791 R13 2.59154 -0.02889 0.00000 -0.02774 -0.02767 2.56387 R14 2.03627 -0.00488 0.00000 0.00477 0.00477 2.04104 R15 2.05110 -0.00789 0.00000 -0.01087 -0.01087 2.04023 R16 2.04914 -0.00936 0.00000 -0.01353 -0.01353 2.03561 A1 1.51161 0.00452 0.00000 0.04291 0.04500 1.55661 A2 2.11123 -0.00050 0.00000 0.00064 0.00059 2.11182 A3 2.09067 0.00084 0.00000 0.00867 0.00896 2.09962 A4 1.71330 0.00202 0.00000 -0.01664 -0.01782 1.69548 A5 1.77757 -0.01154 0.00000 -0.03797 -0.03877 1.73879 A6 2.03441 0.00122 0.00000 -0.00542 -0.00594 2.02848 A7 2.21020 0.00029 0.00000 -0.03451 -0.03551 2.17469 A8 2.03897 0.00022 0.00000 0.01487 0.01446 2.05343 A9 2.03218 -0.00101 0.00000 0.01606 0.01565 2.04784 A10 1.48344 0.01070 0.00000 0.04697 0.04947 1.53292 A11 2.05305 0.00014 0.00000 0.02987 0.03022 2.08327 A12 2.03711 -0.00084 0.00000 0.02878 0.02870 2.06580 A13 1.98845 -0.00728 0.00000 -0.10154 -0.10402 1.88442 A14 1.94020 -0.01610 0.00000 -0.07432 -0.07672 1.86348 A15 1.92277 0.00974 0.00000 0.04308 0.03417 1.95694 A16 1.50659 0.01040 0.00000 0.03643 0.03829 1.54488 A17 1.84518 -0.01380 0.00000 -0.04253 -0.04342 1.80176 A18 1.90653 -0.00427 0.00000 -0.07847 -0.07966 1.82687 A19 2.08173 -0.00185 0.00000 0.00190 0.00181 2.08355 A20 2.09087 -0.00180 0.00000 0.00711 0.00702 2.09789 A21 1.94853 0.00750 0.00000 0.03895 0.03600 1.98454 A22 2.21873 0.00003 0.00000 -0.03867 -0.03909 2.17964 A23 2.03030 -0.00117 0.00000 0.01418 0.01362 2.04392 A24 2.03261 0.00071 0.00000 0.02136 0.02074 2.05335 A25 1.45419 0.00803 0.00000 0.05096 0.05355 1.50773 A26 1.85489 -0.01318 0.00000 -0.04853 -0.04946 1.80543 A27 1.70733 -0.00009 0.00000 -0.02003 -0.02139 1.68593 A28 2.09843 -0.00031 0.00000 0.01023 0.01074 2.10916 A29 2.12616 -0.00150 0.00000 -0.00793 -0.00798 2.11818 A30 2.00884 0.00332 0.00000 0.00297 0.00219 2.01103 D1 1.72922 -0.01922 0.00000 -0.10544 -0.10483 1.62439 D2 -1.34467 -0.01003 0.00000 -0.04007 -0.03983 -1.38450 D3 -2.85243 -0.01418 0.00000 -0.09920 -0.09856 -2.95100 D4 0.35686 -0.00499 0.00000 -0.03383 -0.03356 0.32330 D5 -0.04604 -0.00854 0.00000 -0.08670 -0.08683 -0.13287 D6 -3.11994 0.00065 0.00000 -0.02133 -0.02182 3.14142 D7 -0.00681 0.00023 0.00000 0.00852 0.00847 0.00166 D8 -2.09417 -0.00120 0.00000 -0.01435 -0.01380 -2.10797 D9 2.11055 -0.00057 0.00000 0.00614 0.00603 2.11658 D10 -2.11533 0.00010 0.00000 0.00249 0.00248 -2.11285 D11 2.08049 -0.00132 0.00000 -0.02038 -0.01979 2.06070 D12 0.00202 -0.00069 0.00000 0.00011 0.00004 0.00206 D13 2.08302 0.00143 0.00000 0.02435 0.02389 2.10691 D14 -0.00434 0.00000 0.00000 0.00147 0.00162 -0.00272 D15 -2.08281 0.00063 0.00000 0.02197 0.02145 -2.06136 D16 -1.71164 0.01528 0.00000 0.09466 0.09417 -1.61746 D17 2.57420 0.01781 0.00000 0.18081 0.18133 2.75553 D18 0.22923 0.00251 0.00000 0.03780 0.03683 0.26606 D19 1.36249 0.00617 0.00000 0.02949 0.02933 1.39182 D20 -0.63486 0.00870 0.00000 0.11564 0.11649 -0.51837 D21 -2.97983 -0.00661 0.00000 -0.02738 -0.02801 -3.00784 D22 0.00630 -0.00056 0.00000 0.00282 0.00267 0.00897 D23 2.09027 -0.00067 0.00000 0.01164 0.01082 2.10110 D24 -2.09385 -0.00189 0.00000 -0.00795 -0.00707 -2.10092 D25 2.06692 0.00348 0.00000 0.04323 0.04056 2.10748 D26 -2.13229 0.00337 0.00000 0.05205 0.04871 -2.08358 D27 -0.03323 0.00215 0.00000 0.03246 0.03082 -0.00242 D28 -2.03132 -0.00226 0.00000 -0.03925 -0.03695 -2.06827 D29 0.05265 -0.00238 0.00000 -0.03042 -0.02880 0.02385 D30 2.15171 -0.00360 0.00000 -0.05002 -0.04669 2.10502 D31 1.76563 -0.01688 0.00000 -0.10362 -0.10304 1.66258 D32 -1.31379 -0.00819 0.00000 -0.04178 -0.04181 -1.35560 D33 -0.08399 -0.00671 0.00000 -0.07546 -0.07504 -0.15903 D34 3.11978 0.00197 0.00000 -0.01362 -0.01380 3.10597 D35 -2.59599 -0.01599 0.00000 -0.17236 -0.17203 -2.76802 D36 0.60778 -0.00731 0.00000 -0.11052 -0.11079 0.49698 D37 -1.73641 0.01722 0.00000 0.08867 0.08766 -1.64875 D38 0.09572 0.00655 0.00000 0.06197 0.06213 0.15784 D39 2.88727 0.01232 0.00000 0.08056 0.07990 2.96717 D40 1.34294 0.00847 0.00000 0.02653 0.02589 1.36883 D41 -3.10812 -0.00220 0.00000 -0.00016 0.00035 -3.10777 D42 -0.31656 0.00357 0.00000 0.01842 0.01812 -0.29844 Item Value Threshold Converged? Maximum Force 0.028894 0.000450 NO RMS Force 0.009484 0.000300 NO Maximum Displacement 0.238823 0.001800 NO RMS Displacement 0.064090 0.001200 NO Predicted change in Energy=-2.297637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894144 -0.982466 -2.557086 2 6 0 0.027141 -1.241000 -1.594591 3 6 0 -0.246504 -1.278206 -0.219964 4 6 0 0.417868 1.230968 -0.120132 5 6 0 0.656537 1.185081 -1.499456 6 6 0 -0.237955 1.544657 -2.454096 7 1 0 -0.666880 -1.137547 -3.598565 8 1 0 1.062489 -1.306927 -1.896256 9 1 0 1.579615 0.727932 -1.824260 10 1 0 -1.163402 2.033697 -2.189494 11 1 0 0.052259 1.639357 -3.487132 12 1 0 -1.940461 -0.907709 -2.303289 13 1 0 0.414377 -1.824280 0.436996 14 1 0 -1.278933 -1.340566 0.096980 15 1 0 -0.478215 1.709610 0.246977 16 1 0 1.243747 1.267513 0.572379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357204 0.000000 3 C 2.443162 1.402094 0.000000 4 C 3.543926 2.904707 2.597559 0.000000 5 C 2.867307 2.508198 2.918967 1.400572 0.000000 6 C 2.612956 2.927269 3.599996 2.444563 1.356742 7 H 1.077208 2.123270 3.407557 4.345807 3.398866 8 H 2.090546 1.080413 2.127027 3.164026 2.555846 9 H 3.095476 2.517859 3.151676 2.122911 1.080072 10 H 3.050387 3.534818 3.960865 2.725261 2.123318 11 H 2.938471 3.446562 4.390423 3.411325 2.126587 12 H 1.079251 2.117733 2.710535 3.860289 3.430790 13 H 3.374227 2.148841 1.080073 3.105632 3.586746 14 H 2.705617 2.139429 1.081782 3.088537 3.559992 15 H 3.909352 3.514663 3.032947 1.080201 2.147748 16 H 4.407554 3.531080 3.054397 1.078417 2.155020 6 7 8 9 10 6 C 0.000000 7 H 2.947542 0.000000 8 H 3.183373 2.432542 0.000000 9 H 2.089807 3.416856 2.100774 0.000000 10 H 1.079642 3.505539 4.024965 3.059830 0.000000 11 H 1.077198 2.870674 3.497433 2.434883 1.821318 12 H 2.989208 1.831004 3.056593 3.910975 3.044444 13 H 4.487058 4.233967 2.476241 3.603449 4.926645 14 H 3.989503 3.751383 3.075122 4.017604 4.077617 15 H 2.716750 4.788537 4.008330 3.080322 2.551647 16 H 3.381095 5.179921 3.571380 2.479483 3.742906 11 12 13 14 15 11 H 0.000000 12 H 3.443829 0.000000 13 H 5.246589 3.727537 0.000000 14 H 4.847460 2.527108 1.793569 0.000000 15 H 3.772255 3.936035 3.649823 3.157090 0.000000 16 H 4.247063 4.810430 3.203962 3.659507 1.807343 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 -1.215166 1.276287 0.203002 2 6 0 -1.259375 0.081291 -0.438895 3 6 0 -1.374566 -1.161667 0.199582 4 6 0 1.219312 -1.299051 0.184072 5 6 0 1.245559 -0.046582 -0.442212 6 6 0 1.394189 1.139196 0.200118 7 1 0 -1.301287 2.201900 -0.341241 8 1 0 -1.076171 0.076958 -1.503653 9 1 0 1.022367 -0.019807 -1.498633 10 1 0 1.648449 1.172610 1.248861 11 1 0 1.565546 2.053457 -0.343130 12 1 0 -1.391870 1.330070 1.266329 13 1 0 -1.756356 -2.007523 -0.352976 14 1 0 -1.681906 -1.180163 1.236622 15 1 0 1.469305 -1.372687 1.232364 16 1 0 1.442208 -2.191666 -0.378546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4332248 3.1913352 2.1349768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5702776785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.553019073 A.U. after 13 cycles Convg = 0.9426D-08 -V/T = 2.0026 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 -0.000349275 -0.000103779 0.001278796 2 6 -0.011037070 -0.027613052 0.008751979 3 6 0.003125943 0.007258796 -0.012749474 4 6 -0.003867889 -0.014033653 -0.010565242 5 6 0.005504603 0.030418686 0.012717005 6 6 -0.000256648 -0.000974207 0.000860096 7 1 0.001213746 0.007693710 0.003114552 8 1 -0.005425499 -0.008457920 0.001524645 9 1 -0.000382841 0.010296951 0.002109892 10 1 0.001879052 -0.005527406 0.000103943 11 1 -0.001566382 -0.007492652 0.002797120 12 1 0.003971368 0.001688085 -0.001219691 13 1 0.005391140 0.014156256 -0.000859813 14 1 0.003434019 0.009557470 -0.001739369 15 1 0.000866265 -0.005165827 -0.003165978 16 1 -0.002500533 -0.011701454 -0.002958460 ------------------------------------------------------------------- Cartesian Forces: Max 0.030418686 RMS 0.008613144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017355428 RMS 0.006260650 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 --- -0.09498 0.00612 0.01121 0.01793 0.01883 Eigenvalues --- 0.02085 0.03307 0.04421 0.05038 0.05577 Eigenvalues --- 0.05716 0.05810 0.06140 0.06957 0.07262 Eigenvalues --- 0.07694 0.07814 0.07972 0.08060 0.08217 Eigenvalues --- 0.08296 0.10031 0.12428 0.14754 0.15853 Eigenvalues --- 0.15894 0.17553 0.27742 0.34408 0.34436 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34449 0.34597 0.35737 0.37505 0.38931 Eigenvalues --- 0.40685 0.467211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D20 D35 1 0.66444 -0.51896 0.17419 0.16453 -0.15666 D4 D36 A1 D3 D42 1 0.14923 -0.14842 0.14084 0.14071 -0.13641 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04152 0.04152 -0.00622 -0.09498 2 R2 -0.51896 -0.51896 -0.00027 0.00612 3 R3 0.00160 0.00160 -0.01765 0.01121 4 R4 0.00087 0.00087 0.00001 0.01793 5 R5 -0.05408 -0.05408 -0.00009 0.01883 6 R6 -0.00158 -0.00158 0.00353 0.02085 7 R7 0.66444 0.66444 0.00002 0.03307 8 R8 -0.00565 -0.00565 -0.00070 0.04421 9 R9 -0.00439 -0.00439 0.00752 0.05038 10 R10 -0.05217 -0.05217 0.00142 0.05577 11 R11 -0.00461 -0.00461 -0.00195 0.05716 12 R12 -0.00588 -0.00588 -0.00016 0.05810 13 R13 0.04279 0.04279 -0.00055 0.06140 14 R14 -0.00163 -0.00163 -0.00059 0.06957 15 R15 0.00093 0.00093 -0.00197 0.07262 16 R16 0.00159 0.00159 0.00506 0.07694 17 A1 0.14084 0.14084 0.00160 0.07814 18 A2 -0.01977 -0.01977 -0.00030 0.07972 19 A3 -0.00879 -0.00879 0.00033 0.08060 20 A4 0.02025 0.02025 -0.00104 0.08217 21 A5 -0.02607 -0.02607 -0.00094 0.08296 22 A6 -0.01467 -0.01467 0.00005 0.10031 23 A7 -0.00135 -0.00135 -0.00048 0.12428 24 A8 -0.00820 -0.00820 -0.00809 0.14754 25 A9 0.00855 0.00855 0.00110 0.15853 26 A10 -0.10525 -0.10525 0.00027 0.15894 27 A11 0.03973 0.03973 -0.00113 0.17553 28 A12 0.03513 0.03513 0.00564 0.27742 29 A13 -0.02366 -0.02366 -0.00420 0.34408 30 A14 -0.02770 -0.02770 0.00013 0.34436 31 A15 0.02304 0.02304 -0.00004 0.34436 32 A16 -0.09773 -0.09773 0.00054 0.34436 33 A17 -0.00655 -0.00655 0.00000 0.34439 34 A18 -0.02026 -0.02026 0.00025 0.34440 35 A19 0.01162 0.01162 -0.00002 0.34440 36 A20 0.02216 0.02216 -0.00230 0.34449 37 A21 0.02942 0.02942 -0.00002 0.34597 38 A22 -0.00039 -0.00039 -0.00598 0.35737 39 A23 0.00813 0.00813 -0.00710 0.37505 40 A24 -0.00852 -0.00852 -0.00140 0.38931 41 A25 0.11401 0.11401 -0.00033 0.40685 42 A26 -0.01916 -0.01916 -0.01480 0.46721 43 A27 0.02010 0.02010 0.000001000.00000 44 A28 -0.00626 -0.00626 0.000001000.00000 45 A29 -0.01120 -0.01120 0.000001000.00000 46 A30 -0.01991 -0.01991 0.000001000.00000 47 D1 0.03326 0.03326 0.000001000.00000 48 D2 0.04178 0.04178 0.000001000.00000 49 D3 0.14071 0.14071 0.000001000.00000 50 D4 0.14923 0.14923 0.000001000.00000 51 D5 -0.01898 -0.01898 0.000001000.00000 52 D6 -0.01045 -0.01045 0.000001000.00000 53 D7 0.00156 0.00156 0.000001000.00000 54 D8 -0.01811 -0.01811 0.000001000.00000 55 D9 0.00126 0.00126 0.000001000.00000 56 D10 0.00091 0.00091 0.000001000.00000 57 D11 -0.01877 -0.01877 0.000001000.00000 58 D12 0.00061 0.00061 0.000001000.00000 59 D13 0.01700 0.01700 0.000001000.00000 60 D14 -0.00267 -0.00267 0.000001000.00000 61 D15 0.01670 0.01670 0.000001000.00000 62 D16 0.09169 0.09169 0.000001000.00000 63 D17 0.17419 0.17419 0.000001000.00000 64 D18 0.00630 0.00630 0.000001000.00000 65 D19 0.08203 0.08203 0.000001000.00000 66 D20 0.16453 0.16453 0.000001000.00000 67 D21 -0.00336 -0.00336 0.000001000.00000 68 D22 0.00458 0.00458 0.000001000.00000 69 D23 -0.00916 -0.00916 0.000001000.00000 70 D24 0.01237 0.01237 0.000001000.00000 71 D25 0.00613 0.00613 0.000001000.00000 72 D26 -0.00761 -0.00761 0.000001000.00000 73 D27 0.01391 0.01391 0.000001000.00000 74 D28 0.00512 0.00512 0.000001000.00000 75 D29 -0.00862 -0.00862 0.000001000.00000 76 D30 0.01290 0.01290 0.000001000.00000 77 D31 -0.07770 -0.07770 0.000001000.00000 78 D32 -0.06945 -0.06945 0.000001000.00000 79 D33 -0.01536 -0.01536 0.000001000.00000 80 D34 -0.00711 -0.00711 0.000001000.00000 81 D35 -0.15666 -0.15666 0.000001000.00000 82 D36 -0.14842 -0.14842 0.000001000.00000 83 D37 -0.03648 -0.03648 0.000001000.00000 84 D38 0.00896 0.00896 0.000001000.00000 85 D39 -0.12920 -0.12920 0.000001000.00000 86 D40 -0.04370 -0.04370 0.000001000.00000 87 D41 0.00175 0.00175 0.000001000.00000 88 D42 -0.13641 -0.13641 0.000001000.00000 RFO step: Lambda0=4.058370894D-04 Lambda=-1.49025867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.06587447 RMS(Int)= 0.00233890 Iteration 2 RMS(Cart)= 0.00278431 RMS(Int)= 0.00100003 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00100001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56474 -0.00476 0.00000 0.00351 0.00349 2.56823 R2 4.93777 0.00790 0.00000 -0.14584 -0.14572 4.79205 R3 2.03563 -0.00386 0.00000 -0.00163 -0.00163 2.03400 R4 2.03949 -0.00402 0.00000 -0.00332 -0.00332 2.03617 R5 2.64957 -0.01660 0.00000 -0.00565 -0.00567 2.64390 R6 2.04169 -0.00511 0.00000 -0.00444 -0.00444 2.03724 R7 4.90868 -0.01195 0.00000 -0.16972 -0.16984 4.73883 R8 2.04104 -0.00438 0.00000 -0.00627 -0.00627 2.03478 R9 2.04427 -0.00434 0.00000 -0.00741 -0.00741 2.03686 R10 2.64670 -0.01736 0.00000 -0.00137 -0.00135 2.64535 R11 2.04128 -0.00408 0.00000 -0.00567 -0.00567 2.03561 R12 2.03791 -0.00421 0.00000 -0.00468 -0.00468 2.03323 R13 2.56387 -0.00601 0.00000 0.00475 0.00478 2.56865 R14 2.04104 -0.00532 0.00000 -0.00417 -0.00417 2.03687 R15 2.04023 -0.00409 0.00000 -0.00392 -0.00392 2.03631 R16 2.03561 -0.00376 0.00000 -0.00130 -0.00130 2.03431 A1 1.55661 0.00378 0.00000 0.04686 0.04765 1.60426 A2 2.11182 -0.00003 0.00000 0.00473 0.00449 2.11631 A3 2.09962 0.00041 0.00000 0.00334 0.00393 2.10356 A4 1.69548 0.00146 0.00000 -0.00535 -0.00602 1.68946 A5 1.73879 -0.00936 0.00000 -0.04957 -0.04997 1.68882 A6 2.02848 0.00085 0.00000 -0.00580 -0.00628 2.02220 A7 2.17469 0.00260 0.00000 -0.01530 -0.01596 2.15874 A8 2.05343 -0.00048 0.00000 0.00685 0.00630 2.05972 A9 2.04784 -0.00286 0.00000 0.00140 0.00086 2.04869 A10 1.53292 0.00972 0.00000 0.06043 0.06176 1.59468 A11 2.08327 -0.00033 0.00000 0.01549 0.01644 2.09971 A12 2.06580 -0.00114 0.00000 0.00707 0.00779 2.07360 A13 1.88442 -0.00559 0.00000 -0.08295 -0.08451 1.79991 A14 1.86348 -0.01296 0.00000 -0.07340 -0.07468 1.78880 A15 1.95694 0.00645 0.00000 0.03574 0.02997 1.98691 A16 1.54488 0.00778 0.00000 0.04690 0.04773 1.59261 A17 1.80176 -0.01059 0.00000 -0.04528 -0.04576 1.75600 A18 1.82687 -0.00275 0.00000 -0.06303 -0.06379 1.76308 A19 2.08355 -0.00095 0.00000 -0.00017 0.00019 2.08374 A20 2.09789 -0.00085 0.00000 0.00500 0.00554 2.10343 A21 1.98454 0.00431 0.00000 0.02501 0.02250 2.00704 A22 2.17964 0.00286 0.00000 -0.01415 -0.01462 2.16502 A23 2.04392 -0.00230 0.00000 0.00372 0.00305 2.04697 A24 2.05335 -0.00124 0.00000 0.00375 0.00309 2.05643 A25 1.50773 0.00679 0.00000 0.05495 0.05594 1.56367 A26 1.80543 -0.01102 0.00000 -0.05900 -0.05946 1.74597 A27 1.68593 0.00017 0.00000 -0.00777 -0.00853 1.67741 A28 2.10916 -0.00087 0.00000 -0.00143 -0.00056 2.10860 A29 2.11818 -0.00032 0.00000 0.00371 0.00341 2.12159 A30 2.01103 0.00233 0.00000 0.00096 0.00026 2.01129 D1 1.62439 -0.01453 0.00000 -0.10494 -0.10482 1.51957 D2 -1.38450 -0.00754 0.00000 -0.04079 -0.04076 -1.42525 D3 -2.95100 -0.01054 0.00000 -0.08255 -0.08227 -3.03326 D4 0.32330 -0.00355 0.00000 -0.01840 -0.01820 0.30510 D5 -0.13287 -0.00593 0.00000 -0.07539 -0.07551 -0.20838 D6 3.14142 0.00105 0.00000 -0.01124 -0.01144 3.12998 D7 0.00166 -0.00018 0.00000 -0.00011 -0.00015 0.00151 D8 -2.10797 -0.00016 0.00000 -0.00777 -0.00696 -2.11493 D9 2.11658 0.00016 0.00000 0.00899 0.00915 2.12573 D10 -2.11285 -0.00076 0.00000 -0.01102 -0.01128 -2.12413 D11 2.06070 -0.00074 0.00000 -0.01869 -0.01809 2.04261 D12 0.00206 -0.00042 0.00000 -0.00193 -0.00198 0.00008 D13 2.10691 0.00016 0.00000 0.00797 0.00725 2.11416 D14 -0.00272 0.00018 0.00000 0.00030 0.00045 -0.00228 D15 -2.06136 0.00050 0.00000 0.01707 0.01656 -2.04480 D16 -1.61746 0.01171 0.00000 0.09894 0.09868 -1.51879 D17 2.75553 0.01256 0.00000 0.15731 0.15730 2.91283 D18 0.26606 0.00211 0.00000 0.04944 0.04901 0.31507 D19 1.39182 0.00490 0.00000 0.03536 0.03537 1.42719 D20 -0.51837 0.00576 0.00000 0.09373 0.09399 -0.42438 D21 -3.00784 -0.00469 0.00000 -0.01414 -0.01429 -3.02214 D22 0.00897 -0.00045 0.00000 -0.00248 -0.00253 0.00645 D23 2.10110 -0.00055 0.00000 0.00460 0.00377 2.10487 D24 -2.10092 -0.00146 0.00000 -0.01330 -0.01227 -2.11320 D25 2.10748 0.00183 0.00000 0.02327 0.02113 2.12861 D26 -2.08358 0.00173 0.00000 0.03035 0.02743 -2.05615 D27 -0.00242 0.00081 0.00000 0.01245 0.01138 0.00897 D28 -2.06827 -0.00078 0.00000 -0.02038 -0.01852 -2.08679 D29 0.02385 -0.00088 0.00000 -0.01330 -0.01222 0.01163 D30 2.10502 -0.00180 0.00000 -0.03120 -0.02827 2.07675 D31 1.66258 -0.01295 0.00000 -0.10239 -0.10210 1.56048 D32 -1.35560 -0.00616 0.00000 -0.03737 -0.03728 -1.39289 D33 -0.15903 -0.00509 0.00000 -0.07709 -0.07688 -0.23591 D34 3.10597 0.00170 0.00000 -0.01206 -0.01206 3.09391 D35 -2.76802 -0.01162 0.00000 -0.14709 -0.14694 -2.91496 D36 0.49698 -0.00483 0.00000 -0.08206 -0.08212 0.41486 D37 -1.64875 0.01373 0.00000 0.09953 0.09931 -1.54943 D38 0.15784 0.00487 0.00000 0.06346 0.06353 0.22138 D39 2.96717 0.00942 0.00000 0.07533 0.07498 3.04215 D40 1.36883 0.00684 0.00000 0.03417 0.03416 1.40299 D41 -3.10777 -0.00202 0.00000 -0.00190 -0.00162 -3.10939 D42 -0.29844 0.00252 0.00000 0.00997 0.00983 -0.28861 Item Value Threshold Converged? Maximum Force 0.017355 0.000450 NO RMS Force 0.006261 0.000300 NO Maximum Displacement 0.237998 0.001800 NO RMS Displacement 0.066254 0.001200 NO Predicted change in Energy=-1.833059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883510 -0.949331 -2.559883 2 6 0 0.029203 -1.276180 -1.607446 3 6 0 -0.233685 -1.234447 -0.233909 4 6 0 0.406842 1.187557 -0.123913 5 6 0 0.677672 1.209906 -1.497138 6 6 0 -0.246095 1.502650 -2.450327 7 1 0 -0.673244 -1.089022 -3.606208 8 1 0 1.055343 -1.404165 -1.912199 9 1 0 1.624836 0.809771 -1.820500 10 1 0 -1.197577 1.932292 -2.183410 11 1 0 0.025279 1.596930 -3.487798 12 1 0 -1.921933 -0.822115 -2.302027 13 1 0 0.443270 -1.698337 0.463189 14 1 0 -1.258906 -1.219783 0.098486 15 1 0 -0.510250 1.618896 0.241113 16 1 0 1.210297 1.155493 0.590982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359048 0.000000 3 C 2.431814 1.399091 0.000000 4 C 3.487871 2.900600 2.507683 0.000000 5 C 2.868626 2.571634 2.898479 1.399856 0.000000 6 C 2.535845 2.916870 3.521982 2.436763 1.359269 7 H 1.076346 2.126855 3.403934 4.298346 3.399738 8 H 2.094163 1.078062 2.122982 3.214894 2.673627 9 H 3.151654 2.634886 3.185937 2.122414 1.077864 10 H 2.923032 3.482960 3.841598 2.714833 2.123528 11 H 2.858385 3.433730 4.321059 3.410118 2.130289 12 H 1.077495 2.120271 2.701354 3.769105 3.396307 13 H 3.385309 2.153415 1.076758 2.945233 3.515068 14 H 2.698332 2.138366 1.077859 2.935892 3.492813 15 H 3.818467 3.477016 2.905804 1.077198 2.144750 16 H 4.329233 3.484408 2.911587 1.075938 2.155667 6 7 8 9 10 6 C 0.000000 7 H 2.869718 0.000000 8 H 3.229999 2.440696 0.000000 9 H 2.092163 3.474959 2.287847 0.000000 10 H 1.077569 3.380475 4.034991 3.059048 0.000000 11 H 1.076512 2.777821 3.542615 2.440919 1.819140 12 H 2.869661 1.825199 3.058581 3.933763 2.850529 13 H 4.382934 4.263550 2.470554 3.591927 4.783130 14 H 3.864437 3.752980 3.071254 4.014669 3.891836 15 H 2.706869 4.707576 4.028242 3.076285 2.539478 16 H 3.389861 5.118787 3.583542 2.471156 3.754800 11 12 13 14 15 11 H 0.000000 12 H 3.324073 0.000000 13 H 5.161763 3.742776 0.000000 14 H 4.737556 2.521946 1.805388 0.000000 15 H 3.767234 3.797229 3.458693 2.939205 0.000000 16 H 4.270314 4.700138 2.957872 3.461423 1.815884 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 -1.199974 1.256409 0.204332 2 6 0 -1.293673 0.067039 -0.446538 3 6 0 -1.307926 -1.173006 0.201183 4 6 0 1.197572 -1.276716 0.187101 5 6 0 1.275949 -0.034432 -0.453356 6 6 0 1.333886 1.156198 0.199833 7 1 0 -1.291499 2.190297 -0.322924 8 1 0 -1.174532 0.065416 -1.517995 9 1 0 1.111849 -0.016475 -1.518504 10 1 0 1.525274 1.195695 1.259534 11 1 0 1.484204 2.081978 -0.328574 12 1 0 -1.323073 1.306306 1.273608 13 1 0 -1.592525 -2.062597 -0.334576 14 1 0 -1.536723 -1.206497 1.253946 15 1 0 1.399401 -1.340609 1.243291 16 1 0 1.362614 -2.186465 -0.363136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4296077 3.2892706 2.1850284 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7369951675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.571118014 A.U. after 13 cycles Convg = 0.5284D-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 0.000890495 0.001980711 -0.001229298 2 6 -0.011624440 -0.019159985 0.010771003 3 6 0.006382383 0.013178524 -0.010545476 4 6 -0.002202651 -0.019073623 -0.012804912 5 6 -0.000434527 0.023627991 0.014038317 6 6 0.000456975 -0.003485500 -0.000991996 7 1 0.001498121 0.004935774 0.002910822 8 1 -0.003420104 -0.006189037 0.000539719 9 1 0.000361240 0.007307148 0.001400173 10 1 0.001209537 -0.004155477 0.000517831 11 1 -0.000221944 -0.005144216 0.002879904 12 1 0.002958385 0.001341745 -0.000245452 13 1 0.003205214 0.008251273 -0.001944939 14 1 0.002086774 0.006235822 -0.001057142 15 1 0.000539636 -0.003181698 -0.001617468 16 1 -0.001685095 -0.006469451 -0.002621084 ------------------------------------------------------------------- Cartesian Forces: Max 0.023627991 RMS 0.007427375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016491912 RMS 0.004983189 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 --- -0.12854 0.00604 0.01039 0.01760 0.01905 Eigenvalues --- 0.02125 0.03459 0.04597 0.05411 0.05695 Eigenvalues --- 0.05778 0.06034 0.06346 0.07014 0.07432 Eigenvalues --- 0.07704 0.07731 0.07878 0.08005 0.08306 Eigenvalues --- 0.08594 0.09649 0.12928 0.14813 0.15704 Eigenvalues --- 0.15760 0.17778 0.27792 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34441 Eigenvalues --- 0.34451 0.34597 0.35936 0.38559 0.40196 Eigenvalues --- 0.40879 0.468861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.62764 -0.54186 -0.16614 0.16484 -0.16090 R13 D3 D4 D39 D42 1 0.15732 0.14680 0.13543 -0.13042 -0.12489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04222 0.16484 -0.00736 -0.12854 2 R2 -0.52779 -0.54186 -0.00085 0.00604 3 R3 0.00173 0.00189 -0.02854 0.01039 4 R4 0.00087 0.00010 0.00014 0.01760 5 R5 -0.05413 -0.16614 -0.00034 0.01905 6 R6 -0.00169 -0.00745 0.00528 0.02125 7 R7 0.65094 0.62764 0.00032 0.03459 8 R8 -0.00582 -0.00128 -0.00095 0.04597 9 R9 -0.00467 0.00008 -0.00926 0.05411 10 R10 -0.05119 -0.16090 0.00448 0.05695 11 R11 -0.00475 0.00207 -0.00910 0.05778 12 R12 -0.00592 0.00036 0.00231 0.06034 13 R13 0.04382 0.15732 0.00041 0.06346 14 R14 -0.00171 -0.00909 -0.00088 0.07014 15 R15 0.00088 0.00022 -0.00204 0.07432 16 R16 0.00175 0.00197 0.00429 0.07704 17 A1 0.14140 0.11816 0.00296 0.07731 18 A2 -0.02122 -0.01682 0.00016 0.07878 19 A3 -0.00607 -0.01917 0.00021 0.08005 20 A4 0.02002 0.01284 0.00076 0.08306 21 A5 -0.02752 -0.00897 0.00081 0.08594 22 A6 -0.01491 -0.00245 0.00020 0.09649 23 A7 -0.00326 0.02303 -0.00090 0.12928 24 A8 -0.00740 0.00116 0.01202 0.14813 25 A9 0.00863 -0.02189 0.00157 0.15704 26 A10 -0.10108 -0.11486 0.00031 0.15760 27 A11 0.03530 0.02166 -0.00111 0.17778 28 A12 0.03049 0.02651 0.00698 0.27792 29 A13 -0.02762 0.02620 -0.00534 0.34422 30 A14 -0.03160 -0.01120 0.00034 0.34436 31 A15 0.01858 0.00522 -0.00008 0.34436 32 A16 -0.09375 -0.10133 0.00134 0.34438 33 A17 -0.00912 -0.01124 -0.00015 0.34440 34 A18 -0.02401 0.01733 -0.00022 0.34440 35 A19 0.00933 0.01849 0.00027 0.34441 36 A20 0.01890 0.02049 -0.00411 0.34451 37 A21 0.02849 0.00450 -0.00003 0.34597 38 A22 -0.00060 0.02910 -0.00459 0.35936 39 A23 0.00769 -0.01756 -0.00784 0.38559 40 A24 -0.00879 -0.01033 0.01406 0.40196 41 A25 0.11570 0.11010 -0.01005 0.40879 42 A26 -0.02152 -0.01467 -0.02080 0.46886 43 A27 0.01950 0.01559 0.000001000.00000 44 A28 -0.00371 -0.02162 0.000001000.00000 45 A29 -0.01263 -0.00850 0.000001000.00000 46 A30 -0.01966 -0.00518 0.000001000.00000 47 D1 0.02907 0.06062 0.000001000.00000 48 D2 0.04049 0.04925 0.000001000.00000 49 D3 0.13754 0.14680 0.000001000.00000 50 D4 0.14896 0.13543 0.000001000.00000 51 D5 -0.02318 0.00237 0.000001000.00000 52 D6 -0.01176 -0.00900 0.000001000.00000 53 D7 0.00160 -0.00272 0.000001000.00000 54 D8 -0.01593 -0.00153 0.000001000.00000 55 D9 0.00405 0.00298 0.000001000.00000 56 D10 -0.00193 -0.00616 0.000001000.00000 57 D11 -0.01947 -0.00497 0.000001000.00000 58 D12 0.00051 -0.00046 0.000001000.00000 59 D13 0.01483 -0.00440 0.000001000.00000 60 D14 -0.00271 -0.00321 0.000001000.00000 61 D15 0.01727 0.00130 0.000001000.00000 62 D16 0.09609 0.06270 0.000001000.00000 63 D17 0.18388 0.09841 0.000001000.00000 64 D18 0.00666 -0.01180 0.000001000.00000 65 D19 0.08308 0.07638 0.000001000.00000 66 D20 0.17087 0.11208 0.000001000.00000 67 D21 -0.00635 0.00187 0.000001000.00000 68 D22 0.00412 0.00480 0.000001000.00000 69 D23 -0.00905 -0.00100 0.000001000.00000 70 D24 0.01079 0.00568 0.000001000.00000 71 D25 0.00697 -0.00129 0.000001000.00000 72 D26 -0.00620 -0.00709 0.000001000.00000 73 D27 0.01364 -0.00041 0.000001000.00000 74 D28 0.00467 0.01002 0.000001000.00000 75 D29 -0.00850 0.00422 0.000001000.00000 76 D30 0.01134 0.01090 0.000001000.00000 77 D31 -0.08258 -0.06927 0.000001000.00000 78 D32 -0.07103 -0.07545 0.000001000.00000 79 D33 -0.01879 0.00000 0.000001000.00000 80 D34 -0.00725 -0.00618 0.000001000.00000 81 D35 -0.16496 -0.10755 0.000001000.00000 82 D36 -0.15341 -0.11373 0.000001000.00000 83 D37 -0.03311 -0.04465 0.000001000.00000 84 D38 0.01154 0.00258 0.000001000.00000 85 D39 -0.12666 -0.13042 0.000001000.00000 86 D40 -0.04306 -0.03912 0.000001000.00000 87 D41 0.00158 0.00810 0.000001000.00000 88 D42 -0.13662 -0.12489 0.000001000.00000 RFO step: Lambda0=4.205023112D-04 Lambda=-2.75936724D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.06183846 RMS(Int)= 0.00181681 Iteration 2 RMS(Cart)= 0.00245156 RMS(Int)= 0.00061010 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00061009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56823 -0.00325 0.00000 0.00744 0.00738 2.57561 R2 4.79205 0.00345 0.00000 -0.17358 -0.17372 4.61833 R3 2.03400 -0.00318 0.00000 -0.00432 -0.00432 2.02968 R4 2.03617 -0.00275 0.00000 -0.00377 -0.00377 2.03240 R5 2.64390 -0.01444 0.00000 -0.02417 -0.02415 2.61975 R6 2.03724 -0.00267 0.00000 -0.00247 -0.00247 2.03477 R7 4.73883 -0.01413 0.00000 -0.16447 -0.16432 4.57451 R8 2.03478 -0.00280 0.00000 -0.00551 -0.00551 2.02927 R9 2.03686 -0.00223 0.00000 -0.00430 -0.00430 2.03255 R10 2.64535 -0.01649 0.00000 -0.02634 -0.02633 2.61901 R11 2.03561 -0.00228 0.00000 -0.00367 -0.00367 2.03194 R12 2.03323 -0.00281 0.00000 -0.00463 -0.00463 2.02860 R13 2.56865 -0.00470 0.00000 0.00603 0.00607 2.57472 R14 2.03687 -0.00282 0.00000 -0.00241 -0.00241 2.03446 R15 2.03631 -0.00260 0.00000 -0.00349 -0.00349 2.03282 R16 2.03431 -0.00328 0.00000 -0.00468 -0.00468 2.02964 A1 1.60426 0.00265 0.00000 0.04796 0.04794 1.65220 A2 2.11631 -0.00029 0.00000 -0.00056 -0.00120 2.11511 A3 2.10356 0.00022 0.00000 -0.00209 -0.00137 2.10218 A4 1.68946 0.00197 0.00000 0.00950 0.00936 1.69882 A5 1.68882 -0.00754 0.00000 -0.05418 -0.05419 1.63463 A6 2.02220 0.00090 0.00000 0.00094 0.00084 2.02304 A7 2.15874 0.00129 0.00000 -0.01182 -0.01216 2.14657 A8 2.05972 -0.00050 0.00000 0.00263 0.00222 2.06195 A9 2.04869 -0.00162 0.00000 0.00060 0.00016 2.04886 A10 1.59468 0.00763 0.00000 0.05334 0.05414 1.64881 A11 2.09971 -0.00079 0.00000 0.00302 0.00339 2.10310 A12 2.07360 -0.00035 0.00000 0.00575 0.00657 2.08016 A13 1.79991 -0.00300 0.00000 -0.04814 -0.04890 1.75101 A14 1.78880 -0.00998 0.00000 -0.07270 -0.07327 1.71554 A15 1.98691 0.00363 0.00000 0.02459 0.02145 2.00835 A16 1.59261 0.00683 0.00000 0.04613 0.04669 1.63930 A17 1.75600 -0.00849 0.00000 -0.05124 -0.05145 1.70455 A18 1.76308 -0.00113 0.00000 -0.03222 -0.03273 1.73035 A19 2.08374 -0.00031 0.00000 0.00119 0.00173 2.08546 A20 2.10343 -0.00105 0.00000 -0.00142 -0.00112 2.10231 A21 2.00704 0.00242 0.00000 0.01575 0.01434 2.02138 A22 2.16502 0.00150 0.00000 -0.01024 -0.01062 2.15440 A23 2.04697 -0.00162 0.00000 -0.00024 -0.00069 2.04627 A24 2.05643 -0.00066 0.00000 0.00200 0.00160 2.05803 A25 1.56367 0.00515 0.00000 0.05747 0.05771 1.62139 A26 1.74597 -0.00897 0.00000 -0.06452 -0.06465 1.68132 A27 1.67741 0.00100 0.00000 0.00795 0.00785 1.68526 A28 2.10860 -0.00054 0.00000 -0.00458 -0.00355 2.10505 A29 2.12159 -0.00059 0.00000 -0.00285 -0.00367 2.11791 A30 2.01129 0.00187 0.00000 0.00619 0.00596 2.01725 D1 1.51957 -0.01163 0.00000 -0.09551 -0.09553 1.42404 D2 -1.42525 -0.00641 0.00000 -0.04354 -0.04360 -1.46885 D3 -3.03326 -0.00772 0.00000 -0.05466 -0.05462 -3.08789 D4 0.30510 -0.00249 0.00000 -0.00268 -0.00269 0.30240 D5 -0.20838 -0.00445 0.00000 -0.06086 -0.06088 -0.26926 D6 3.12998 0.00078 0.00000 -0.00888 -0.00895 3.12104 D7 0.00151 -0.00010 0.00000 0.00032 0.00019 0.00170 D8 -2.11493 0.00029 0.00000 -0.00027 0.00061 -2.11431 D9 2.12573 -0.00001 0.00000 0.00488 0.00554 2.13127 D10 -2.12413 -0.00045 0.00000 -0.00792 -0.00870 -2.13283 D11 2.04261 -0.00006 0.00000 -0.00851 -0.00827 2.03435 D12 0.00008 -0.00036 0.00000 -0.00336 -0.00334 -0.00326 D13 2.11416 -0.00029 0.00000 -0.00018 -0.00105 2.11311 D14 -0.00228 0.00010 0.00000 -0.00076 -0.00062 -0.00290 D15 -2.04480 -0.00020 0.00000 0.00438 0.00430 -2.04050 D16 -1.51879 0.00912 0.00000 0.09295 0.09276 -1.42602 D17 2.91283 0.00811 0.00000 0.11608 0.11599 3.02882 D18 0.31507 0.00194 0.00000 0.04075 0.04064 0.35571 D19 1.42719 0.00404 0.00000 0.04150 0.04143 1.46861 D20 -0.42438 0.00303 0.00000 0.06463 0.06466 -0.35973 D21 -3.02214 -0.00315 0.00000 -0.01069 -0.01070 -3.03284 D22 0.00645 -0.00030 0.00000 -0.00163 -0.00159 0.00485 D23 2.10487 -0.00019 0.00000 0.00329 0.00258 2.10744 D24 -2.11320 -0.00070 0.00000 -0.00664 -0.00617 -2.11937 D25 2.12861 0.00057 0.00000 0.00865 0.00763 2.13625 D26 -2.05615 0.00068 0.00000 0.01357 0.01180 -2.04435 D27 0.00897 0.00017 0.00000 0.00363 0.00305 0.01202 D28 -2.08679 -0.00044 0.00000 -0.01068 -0.00932 -2.09611 D29 0.01163 -0.00033 0.00000 -0.00576 -0.00515 0.00648 D30 2.07675 -0.00084 0.00000 -0.01570 -0.01390 2.06285 D31 1.56048 -0.01012 0.00000 -0.10001 -0.09970 1.46078 D32 -1.39289 -0.00504 0.00000 -0.04683 -0.04665 -1.43954 D33 -0.23591 -0.00422 0.00000 -0.06776 -0.06767 -0.30358 D34 3.09391 0.00086 0.00000 -0.01458 -0.01462 3.07929 D35 -2.91496 -0.00744 0.00000 -0.10981 -0.10963 -3.02459 D36 0.41486 -0.00236 0.00000 -0.05662 -0.05658 0.35828 D37 -1.54943 0.01114 0.00000 0.09442 0.09444 -1.45499 D38 0.22138 0.00372 0.00000 0.05331 0.05337 0.27475 D39 3.04215 0.00682 0.00000 0.04975 0.04974 3.09189 D40 1.40299 0.00595 0.00000 0.04074 0.04082 1.44381 D41 -3.10939 -0.00148 0.00000 -0.00037 -0.00025 -3.10964 D42 -0.28861 0.00163 0.00000 -0.00393 -0.00388 -0.29249 Item Value Threshold Converged? Maximum Force 0.016492 0.000450 NO RMS Force 0.004983 0.000300 NO Maximum Displacement 0.223992 0.001800 NO RMS Displacement 0.061975 0.001200 NO Predicted change in Energy=-1.335064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871682 -0.908840 -2.558838 2 6 0 0.023535 -1.302641 -1.609551 3 6 0 -0.221033 -1.192437 -0.249441 4 6 0 0.397895 1.145042 -0.135241 5 6 0 0.688102 1.232513 -1.487612 6 6 0 -0.255577 1.453410 -2.445229 7 1 0 -0.672737 -1.052306 -3.604517 8 1 0 1.037440 -1.495409 -1.916531 9 1 0 1.660045 0.896204 -1.805845 10 1 0 -1.231844 1.817953 -2.178419 11 1 0 0.012521 1.560151 -3.479776 12 1 0 -1.898357 -0.724651 -2.296706 13 1 0 0.466002 -1.608508 0.463306 14 1 0 -1.235786 -1.101251 0.095286 15 1 0 -0.539587 1.523899 0.230510 16 1 0 1.188602 1.076985 0.587617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362952 0.000000 3 C 2.416007 1.386311 0.000000 4 C 3.421123 2.881821 2.420728 0.000000 5 C 2.857594 2.623647 2.870536 1.385922 0.000000 6 C 2.443915 2.893455 3.438486 2.420364 1.362482 7 H 1.074061 2.127757 3.388246 4.243875 3.399054 8 H 2.097943 1.076754 2.110624 3.248691 2.783444 9 H 3.199191 2.748021 3.212985 2.108520 1.076591 10 H 2.776659 3.411407 3.715528 2.698784 2.122769 11 H 2.779543 3.419568 4.250454 3.392159 2.128960 12 H 1.075501 2.121302 2.687664 3.666124 3.342887 13 H 3.378208 2.141511 1.073844 2.818676 3.453521 14 H 2.685883 2.129065 1.075581 2.787094 3.413703 15 H 3.716043 3.419396 2.776745 1.075258 2.131683 16 H 4.253051 3.442027 2.799644 1.073486 2.140389 6 7 8 9 10 6 C 0.000000 7 H 2.792237 0.000000 8 H 3.262966 2.443428 0.000000 9 H 2.094970 3.531825 2.473803 0.000000 10 H 1.075722 3.253421 4.024500 3.058015 0.000000 11 H 1.074038 2.703715 3.581988 2.440739 1.818911 12 H 2.732167 1.822051 3.059004 3.940856 2.631173 13 H 4.284343 4.260666 2.450093 3.584462 4.647798 14 H 3.733808 3.742721 3.061098 3.998745 3.700203 15 H 2.691693 4.621904 4.026539 3.062535 2.523614 16 H 3.380164 5.056921 3.593162 2.446139 3.749473 11 12 13 14 15 11 H 0.000000 12 H 3.204908 0.000000 13 H 5.078774 3.740196 0.000000 14 H 4.628434 2.510469 1.813513 0.000000 15 H 3.751315 3.645417 3.298087 2.719264 0.000000 16 H 4.261490 4.592878 2.783788 3.296173 1.820410 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 -1.179165 1.233788 0.200385 2 6 0 -1.320821 0.042069 -0.445662 3 6 0 -1.241789 -1.181407 0.201425 4 6 0 1.178053 -1.245620 0.188671 5 6 0 1.301985 -0.023889 -0.453819 6 6 0 1.263994 1.173208 0.195697 7 1 0 -1.294221 2.165979 -0.320564 8 1 0 -1.267962 0.037989 -1.521110 9 1 0 1.205183 -0.018879 -1.526038 10 1 0 1.385919 1.221193 1.263409 11 1 0 1.408643 2.098768 -0.329633 12 1 0 -1.244499 1.283507 1.272747 13 1 0 -1.461258 -2.091409 -0.324758 14 1 0 -1.392468 -1.222588 1.265603 15 1 0 1.325613 -1.301676 1.252280 16 1 0 1.321505 -2.161772 -0.352124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4682549 3.4040133 2.2457063 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5852001630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.584301745 A.U. after 13 cycles Convg = 0.2995D-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 0.002286381 0.006428219 -0.002401049 2 6 -0.009344798 -0.013355873 0.006124360 3 6 0.006175851 0.013934499 -0.003743076 4 6 -0.002192033 -0.018236554 -0.006002174 5 6 -0.000704138 0.017571096 0.007959935 6 6 -0.000766622 -0.007583455 -0.002943286 7 1 0.001132907 0.002701590 0.001298092 8 1 -0.002362004 -0.005125517 -0.000421993 9 1 0.000826362 0.005846760 0.000242025 10 1 0.000816071 -0.002071452 0.000419764 11 1 0.000254970 -0.002743897 0.001246606 12 1 0.001432469 0.000063911 0.000004609 13 1 0.001810862 0.004074463 -0.000759468 14 1 0.001267173 0.003625656 -0.000089562 15 1 0.000257574 -0.001865458 -0.000132030 16 1 -0.000891026 -0.003263990 -0.000802752 ------------------------------------------------------------------- Cartesian Forces: Max 0.018236554 RMS 0.005699126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012028897 RMS 0.003340367 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 --- -0.12740 0.00597 0.01018 0.01698 0.01920 Eigenvalues --- 0.02181 0.03602 0.04816 0.05488 0.05733 Eigenvalues --- 0.05786 0.06127 0.06424 0.06885 0.07404 Eigenvalues --- 0.07729 0.07807 0.07906 0.07947 0.08549 Eigenvalues --- 0.08788 0.09273 0.13540 0.14830 0.15532 Eigenvalues --- 0.15595 0.18069 0.27763 0.34429 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34453 0.34597 0.35941 0.38516 0.40192 Eigenvalues --- 0.40856 0.469761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.64797 -0.52702 -0.16474 0.16443 -0.15914 R13 D3 D4 D39 D42 1 0.15723 0.15028 0.13519 -0.13390 -0.12396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04331 0.16443 -0.00691 -0.12740 2 R2 -0.53566 -0.52702 -0.00079 0.00597 3 R3 0.00180 0.00206 -0.02323 0.01018 4 R4 0.00096 0.00020 0.00013 0.01698 5 R5 -0.05482 -0.16474 -0.00060 0.01920 6 R6 -0.00155 -0.00729 0.00499 0.02181 7 R7 0.64157 0.64797 0.00019 0.03602 8 R8 -0.00577 -0.00088 -0.00049 0.04816 9 R9 -0.00458 0.00035 -0.00245 0.05488 10 R10 -0.05162 -0.15914 -0.00201 0.05733 11 R11 -0.00462 0.00228 0.00896 0.05786 12 R12 -0.00580 0.00067 0.00110 0.06127 13 R13 0.04496 0.15723 0.00062 0.06424 14 R14 -0.00157 -0.00890 -0.00025 0.06885 15 R15 0.00098 0.00029 -0.00002 0.07404 16 R16 0.00180 0.00218 0.00034 0.07729 17 A1 0.14154 0.11053 0.00173 0.07807 18 A2 -0.02489 -0.01849 0.00035 0.07906 19 A3 -0.00397 -0.01773 -0.00006 0.07947 20 A4 0.02154 0.01419 -0.00038 0.08549 21 A5 -0.02759 -0.00415 0.00045 0.08788 22 A6 -0.01480 -0.00247 0.00021 0.09273 23 A7 -0.00440 0.02299 -0.00099 0.13540 24 A8 -0.00692 0.00160 0.00806 0.14830 25 A9 0.00851 -0.02075 0.00108 0.15532 26 A10 -0.09971 -0.11860 0.00123 0.15595 27 A11 0.03250 0.01874 -0.00034 0.18069 28 A12 0.02629 0.02215 0.00631 0.27763 29 A13 -0.02869 0.03190 -0.00183 0.34429 30 A14 -0.03321 -0.00538 0.00023 0.34436 31 A15 0.01491 0.00214 -0.00005 0.34436 32 A16 -0.09200 -0.10455 0.00079 0.34437 33 A17 -0.01018 -0.00791 -0.00007 0.34440 34 A18 -0.02521 0.02129 -0.00013 0.34441 35 A19 0.00743 0.01625 -0.00036 0.34441 36 A20 0.01780 0.01951 -0.00210 0.34453 37 A21 0.02709 0.00236 -0.00006 0.34597 38 A22 -0.00027 0.02959 -0.00367 0.35941 39 A23 0.00696 -0.01678 -0.00343 0.38516 40 A24 -0.00906 -0.01024 0.00582 0.40192 41 A25 0.11646 0.10239 -0.00507 0.40856 42 A26 -0.02279 -0.00913 -0.00843 0.46976 43 A27 0.02102 0.01686 0.000001000.00000 44 A28 -0.00148 -0.02013 0.000001000.00000 45 A29 -0.01620 -0.00971 0.000001000.00000 46 A30 -0.01928 -0.00560 0.000001000.00000 47 D1 0.02750 0.06714 0.000001000.00000 48 D2 0.03963 0.05205 0.000001000.00000 49 D3 0.13770 0.15028 0.000001000.00000 50 D4 0.14983 0.13519 0.000001000.00000 51 D5 -0.02484 0.00818 0.000001000.00000 52 D6 -0.01271 -0.00691 0.000001000.00000 53 D7 0.00173 -0.00340 0.000001000.00000 54 D8 -0.01257 0.00174 0.000001000.00000 55 D9 0.00753 0.00609 0.000001000.00000 56 D10 -0.00547 -0.00953 0.000001000.00000 57 D11 -0.01978 -0.00439 0.000001000.00000 58 D12 0.00032 -0.00005 0.000001000.00000 59 D13 0.01152 -0.00822 0.000001000.00000 60 D14 -0.00279 -0.00308 0.000001000.00000 61 D15 0.01731 0.00126 0.000001000.00000 62 D16 0.09745 0.05474 0.000001000.00000 63 D17 0.18656 0.08722 0.000001000.00000 64 D18 0.00546 -0.01682 0.000001000.00000 65 D19 0.08337 0.07265 0.000001000.00000 66 D20 0.17247 0.10513 0.000001000.00000 67 D21 -0.00863 0.00108 0.000001000.00000 68 D22 0.00390 0.00520 0.000001000.00000 69 D23 -0.00821 0.00000 0.000001000.00000 70 D24 0.01142 0.00550 0.000001000.00000 71 D25 0.00533 -0.00010 0.000001000.00000 72 D26 -0.00677 -0.00530 0.000001000.00000 73 D27 0.01286 0.00020 0.000001000.00000 74 D28 0.00419 0.00890 0.000001000.00000 75 D29 -0.00791 0.00370 0.000001000.00000 76 D30 0.01172 0.00920 0.000001000.00000 77 D31 -0.08445 -0.06077 0.000001000.00000 78 D32 -0.07176 -0.07144 0.000001000.00000 79 D33 -0.01970 0.00715 0.000001000.00000 80 D34 -0.00701 -0.00352 0.000001000.00000 81 D35 -0.16746 -0.09641 0.000001000.00000 82 D36 -0.15477 -0.10707 0.000001000.00000 83 D37 -0.03167 -0.05137 0.000001000.00000 84 D38 0.01215 -0.00282 0.000001000.00000 85 D39 -0.12692 -0.13390 0.000001000.00000 86 D40 -0.04237 -0.04144 0.000001000.00000 87 D41 0.00146 0.00712 0.000001000.00000 88 D42 -0.13762 -0.12396 0.000001000.00000 RFO step: Lambda0=3.736051936D-04 Lambda=-2.03955183D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.05882095 RMS(Int)= 0.00168897 Iteration 2 RMS(Cart)= 0.00236660 RMS(Int)= 0.00044649 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00044648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57561 -0.00030 0.00000 0.01440 0.01430 2.58990 R2 4.61833 -0.00051 0.00000 -0.19580 -0.19597 4.42236 R3 2.02968 -0.00141 0.00000 -0.00140 -0.00140 2.02828 R4 2.03240 -0.00136 0.00000 -0.00178 -0.00178 2.03063 R5 2.61975 -0.00507 0.00000 -0.01147 -0.01145 2.60830 R6 2.03477 -0.00119 0.00000 -0.00040 -0.00040 2.03437 R7 4.57451 -0.01203 0.00000 -0.15826 -0.15809 4.41643 R8 2.02927 -0.00092 0.00000 -0.00140 -0.00140 2.02787 R9 2.03255 -0.00092 0.00000 -0.00174 -0.00174 2.03081 R10 2.61901 -0.00582 0.00000 -0.01026 -0.01024 2.60878 R11 2.03194 -0.00093 0.00000 -0.00108 -0.00108 2.03086 R12 2.02860 -0.00099 0.00000 -0.00089 -0.00089 2.02770 R13 2.57472 -0.00085 0.00000 0.01476 0.01482 2.58954 R14 2.03446 -0.00115 0.00000 0.00011 0.00011 2.03457 R15 2.03282 -0.00134 0.00000 -0.00185 -0.00185 2.03097 R16 2.02964 -0.00141 0.00000 -0.00143 -0.00143 2.02821 A1 1.65220 0.00229 0.00000 0.04930 0.04880 1.70100 A2 2.11511 -0.00022 0.00000 -0.00153 -0.00252 2.11259 A3 2.10218 -0.00008 0.00000 -0.00597 -0.00535 2.09683 A4 1.69882 0.00189 0.00000 0.01779 0.01784 1.71665 A5 1.63463 -0.00532 0.00000 -0.04589 -0.04567 1.58895 A6 2.02304 0.00060 0.00000 0.00009 0.00016 2.02319 A7 2.14657 0.00122 0.00000 -0.00632 -0.00646 2.14011 A8 2.06195 -0.00116 0.00000 -0.00453 -0.00475 2.05720 A9 2.04886 -0.00078 0.00000 0.00271 0.00241 2.05127 A10 1.64881 0.00558 0.00000 0.04841 0.04850 1.69732 A11 2.10310 -0.00048 0.00000 0.00315 0.00313 2.10623 A12 2.08016 0.00005 0.00000 0.00489 0.00577 2.08593 A13 1.75101 -0.00110 0.00000 -0.02154 -0.02190 1.72911 A14 1.71554 -0.00732 0.00000 -0.06815 -0.06830 1.64723 A15 2.00835 0.00156 0.00000 0.00928 0.00767 2.01603 A16 1.63930 0.00518 0.00000 0.04488 0.04489 1.68419 A17 1.70455 -0.00657 0.00000 -0.05475 -0.05472 1.64983 A18 1.73035 0.00008 0.00000 -0.01074 -0.01111 1.71924 A19 2.08546 0.00020 0.00000 0.00328 0.00388 2.08935 A20 2.10231 -0.00064 0.00000 0.00150 0.00150 2.10381 A21 2.02138 0.00087 0.00000 0.00281 0.00203 2.02341 A22 2.15440 0.00116 0.00000 -0.00637 -0.00677 2.14763 A23 2.04627 -0.00070 0.00000 0.00269 0.00242 2.04870 A24 2.05803 -0.00119 0.00000 -0.00491 -0.00503 2.05300 A25 1.62139 0.00388 0.00000 0.05878 0.05856 1.67995 A26 1.68132 -0.00663 0.00000 -0.05895 -0.05886 1.62246 A27 1.68526 0.00160 0.00000 0.01880 0.01883 1.70409 A28 2.10505 -0.00035 0.00000 -0.00716 -0.00624 2.09881 A29 2.11791 -0.00050 0.00000 -0.00299 -0.00428 2.11364 A30 2.01725 0.00113 0.00000 0.00341 0.00349 2.02074 D1 1.42404 -0.00868 0.00000 -0.08907 -0.08922 1.33482 D2 -1.46885 -0.00515 0.00000 -0.05095 -0.05114 -1.51999 D3 -3.08789 -0.00503 0.00000 -0.03700 -0.03711 -3.12500 D4 0.30240 -0.00151 0.00000 0.00112 0.00097 0.30338 D5 -0.26926 -0.00382 0.00000 -0.06414 -0.06408 -0.33334 D6 3.12104 -0.00029 0.00000 -0.02602 -0.02600 3.09504 D7 0.00170 0.00000 0.00000 0.00012 -0.00011 0.00158 D8 -2.11431 0.00057 0.00000 0.00541 0.00622 -2.10809 D9 2.13127 0.00035 0.00000 0.00939 0.01037 2.14164 D10 -2.13283 -0.00058 0.00000 -0.01152 -0.01264 -2.14547 D11 2.03435 -0.00001 0.00000 -0.00623 -0.00631 2.02803 D12 -0.00326 -0.00023 0.00000 -0.00226 -0.00216 -0.00542 D13 2.11311 -0.00051 0.00000 -0.00595 -0.00687 2.10624 D14 -0.00290 0.00006 0.00000 -0.00066 -0.00054 -0.00344 D15 -2.04050 -0.00016 0.00000 0.00332 0.00361 -2.03689 D16 -1.42602 0.00707 0.00000 0.09079 0.09081 -1.33521 D17 3.02882 0.00497 0.00000 0.08507 0.08508 3.11390 D18 0.35571 0.00185 0.00000 0.04099 0.04104 0.39675 D19 1.46861 0.00352 0.00000 0.05198 0.05190 1.52051 D20 -0.35973 0.00142 0.00000 0.04626 0.04617 -0.31356 D21 -3.03284 -0.00170 0.00000 0.00218 0.00212 -3.03071 D22 0.00485 -0.00027 0.00000 -0.00234 -0.00220 0.00266 D23 2.10744 -0.00010 0.00000 0.00113 0.00050 2.10794 D24 -2.11937 -0.00083 0.00000 -0.01234 -0.01225 -2.13162 D25 2.13625 0.00047 0.00000 0.00926 0.00901 2.14525 D26 -2.04435 0.00065 0.00000 0.01273 0.01171 -2.03264 D27 0.01202 -0.00009 0.00000 -0.00074 -0.00104 0.01098 D28 -2.09611 -0.00024 0.00000 -0.00576 -0.00468 -2.10079 D29 0.00648 -0.00006 0.00000 -0.00229 -0.00199 0.00450 D30 2.06285 -0.00080 0.00000 -0.01576 -0.01473 2.04812 D31 1.46078 -0.00795 0.00000 -0.10000 -0.09983 1.36095 D32 -1.43954 -0.00425 0.00000 -0.05776 -0.05752 -1.49706 D33 -0.30358 -0.00339 0.00000 -0.06338 -0.06338 -0.36696 D34 3.07929 0.00031 0.00000 -0.02114 -0.02107 3.05822 D35 -3.02459 -0.00478 0.00000 -0.08455 -0.08447 -3.10906 D36 0.35828 -0.00108 0.00000 -0.04230 -0.04216 0.31612 D37 -1.45499 0.00878 0.00000 0.09378 0.09395 -1.36105 D38 0.27475 0.00333 0.00000 0.05939 0.05938 0.33413 D39 3.09189 0.00454 0.00000 0.03524 0.03532 3.12721 D40 1.44381 0.00512 0.00000 0.05225 0.05250 1.49630 D41 -3.10964 -0.00033 0.00000 0.01786 0.01793 -3.09171 D42 -0.29249 0.00089 0.00000 -0.00630 -0.00613 -0.29862 Item Value Threshold Converged? Maximum Force 0.012029 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.213344 0.001800 NO RMS Displacement 0.058808 0.001200 NO Predicted change in Energy=-9.545841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858390 -0.861527 -2.561297 2 6 0 0.012371 -1.321865 -1.608310 3 6 0 -0.207071 -1.152831 -0.256140 4 6 0 0.391422 1.103323 -0.140033 5 6 0 0.692482 1.254161 -1.478840 6 6 0 -0.264946 1.399371 -2.448394 7 1 0 -0.670106 -1.020249 -3.605983 8 1 0 1.007964 -1.585571 -1.921679 9 1 0 1.687654 0.991995 -1.795181 10 1 0 -1.260908 1.705056 -2.184401 11 1 0 0.004895 1.527665 -3.479247 12 1 0 -1.873550 -0.628454 -2.297082 13 1 0 0.483104 -1.548230 0.464181 14 1 0 -1.207381 -0.990901 0.101707 15 1 0 -0.564441 1.425701 0.230567 16 1 0 1.174442 1.022471 0.589146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370518 0.000000 3 C 2.413053 1.380251 0.000000 4 C 3.359344 2.860254 2.337072 0.000000 5 C 2.837791 2.667438 2.845663 1.380505 0.000000 6 C 2.340210 2.861428 3.364975 2.418056 1.370325 7 H 1.073318 2.132473 3.384291 4.201096 3.399165 8 H 2.101578 1.076543 2.106559 3.283981 2.891316 9 H 3.241115 2.862769 3.249448 2.105262 1.076647 10 H 2.625152 3.333972 3.605035 2.696613 2.125290 11 H 2.701135 3.408853 4.197428 3.388189 2.132887 12 H 1.074561 2.124128 2.686553 3.575194 3.286074 13 H 3.380043 2.137300 1.073101 2.721069 3.416514 14 H 2.688889 2.126380 1.074661 2.645823 3.338849 15 H 3.621095 3.356084 2.648287 1.074685 2.128699 16 H 4.196088 3.416890 2.712015 1.073014 2.136009 6 7 8 9 10 6 C 0.000000 7 H 2.712697 0.000000 8 H 3.287492 2.443847 0.000000 9 H 2.098878 3.589870 2.668675 0.000000 10 H 1.074745 3.130053 4.005625 3.058425 0.000000 11 H 1.073281 2.638854 3.622762 2.440225 1.819437 12 H 2.592793 1.820714 3.059431 3.944608 2.415223 13 H 4.210822 4.263202 2.443194 3.606717 4.543175 14 H 3.620027 3.746531 3.058672 3.988896 3.535158 15 H 2.695779 4.551149 4.021489 3.060015 2.528869 16 H 3.382387 5.017387 3.624064 2.439126 3.753587 11 12 13 14 15 11 H 0.000000 12 H 3.094337 0.000000 13 H 5.023986 3.744914 0.000000 14 H 4.542688 2.515818 1.816520 0.000000 15 H 3.754633 3.510318 3.161676 2.503985 0.000000 16 H 4.263202 4.510668 2.664971 3.156635 1.820683 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 -1.149307 1.218487 0.195575 2 6 0 -1.341616 0.019500 -0.439853 3 6 0 -1.180881 -1.194359 0.197172 4 6 0 1.155971 -1.225041 0.188023 5 6 0 1.325626 -0.011684 -0.448198 6 6 0 1.190758 1.192763 0.191261 7 1 0 -1.296046 2.148138 -0.320397 8 1 0 -1.361039 0.017839 -1.516220 9 1 0 1.307476 -0.010222 -1.524691 10 1 0 1.248825 1.246255 1.263102 11 1 0 1.342613 2.117924 -0.331185 12 1 0 -1.166282 1.269165 1.268806 13 1 0 -1.364195 -2.114519 -0.323643 14 1 0 -1.259426 -1.244928 1.267765 15 1 0 1.244254 -1.282603 1.257527 16 1 0 1.300516 -2.145048 -0.344943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4802045 3.5301301 2.2987680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1025016833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.593515608 A.U. after 12 cycles Convg = 0.6542D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004075304 0.009004610 -0.000392623 2 6 -0.008382419 -0.009848738 0.003217433 3 6 0.005344665 0.012042328 -0.002063563 4 6 -0.001348160 -0.014826143 -0.004905704 5 6 -0.001988513 0.013973035 0.004720804 6 6 -0.000140567 -0.010718377 -0.001103796 7 1 0.000668224 0.001078657 0.000759504 8 1 -0.001920745 -0.003960429 -0.000276400 9 1 0.000453825 0.004611402 0.000335389 10 1 0.000972510 0.000320083 0.000166810 11 1 0.000406175 -0.000970329 0.000798282 12 1 0.000353390 -0.001750691 -0.000191411 13 1 0.000740745 0.001401263 -0.000595065 14 1 0.000709601 0.001307045 -0.000007685 15 1 0.000472117 -0.000601590 0.000005804 16 1 -0.000416152 -0.001062127 -0.000467778 ------------------------------------------------------------------- Cartesian Forces: Max 0.014826143 RMS 0.004772004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007543927 RMS 0.002311709 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 --- -0.12693 0.00595 0.01287 0.01618 0.01931 Eigenvalues --- 0.02188 0.03723 0.05016 0.05408 0.05760 Eigenvalues --- 0.06098 0.06172 0.06324 0.06704 0.07128 Eigenvalues --- 0.07883 0.07925 0.07985 0.08036 0.08847 Eigenvalues --- 0.08921 0.08989 0.14217 0.14941 0.15392 Eigenvalues --- 0.15443 0.18427 0.27666 0.34429 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34453 0.34597 0.35940 0.38456 0.40162 Eigenvalues --- 0.40835 0.470461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.65548 -0.52487 -0.16441 0.16339 -0.15894 R13 D3 D4 D39 D42 1 0.15619 0.14896 0.13429 -0.13284 -0.12297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04456 0.16339 -0.00395 -0.12693 2 R2 -0.54194 -0.52487 -0.00040 0.00595 3 R3 0.00211 0.00202 -0.01725 0.01287 4 R4 0.00122 0.00018 -0.00054 0.01618 5 R5 -0.05437 -0.16441 -0.00051 0.01931 6 R6 -0.00126 -0.00729 0.00292 0.02188 7 R7 0.63722 0.65548 0.00015 0.03723 8 R8 -0.00542 -0.00086 -0.00012 0.05016 9 R9 -0.00429 0.00037 0.00062 0.05408 10 R10 -0.05084 -0.15894 -0.00112 0.05760 11 R11 -0.00429 0.00224 -0.00540 0.06098 12 R12 -0.00543 0.00064 0.00111 0.06172 13 R13 0.04631 0.15619 -0.00004 0.06324 14 R14 -0.00126 -0.00894 0.00071 0.06704 15 R15 0.00123 0.00027 -0.00010 0.07128 16 R16 0.00210 0.00214 0.00022 0.07883 17 A1 0.14074 0.10667 0.00007 0.07925 18 A2 -0.03002 -0.02109 0.00011 0.07985 19 A3 -0.00326 -0.01741 -0.00016 0.08036 20 A4 0.02375 0.01568 -0.00019 0.08847 21 A5 -0.02603 -0.00220 0.00022 0.08921 22 A6 -0.01515 -0.00328 -0.00011 0.08989 23 A7 -0.00483 0.02109 -0.00101 0.14217 24 A8 -0.00658 0.00303 0.00585 0.14941 25 A9 0.00831 -0.01967 0.00112 0.15392 26 A10 -0.10009 -0.11822 0.00164 0.15443 27 A11 0.03187 0.01759 0.00025 0.18427 28 A12 0.02270 0.01892 0.00304 0.27666 29 A13 -0.02778 0.03261 -0.00094 0.34429 30 A14 -0.03260 -0.00340 0.00011 0.34436 31 A15 0.01188 0.00147 -0.00003 0.34436 32 A16 -0.09167 -0.10417 0.00046 0.34437 33 A17 -0.00964 -0.00657 -0.00005 0.34440 34 A18 -0.02482 0.02179 -0.00017 0.34441 35 A19 0.00569 0.01412 -0.00018 0.34441 36 A20 0.01857 0.01932 -0.00113 0.34453 37 A21 0.02529 0.00201 0.00002 0.34597 38 A22 0.00032 0.02812 -0.00183 0.35940 39 A23 0.00634 -0.01603 -0.00233 0.38456 40 A24 -0.00930 -0.00897 0.00291 0.40162 41 A25 0.11565 0.09851 -0.00241 0.40835 42 A26 -0.02242 -0.00708 -0.00641 0.47046 43 A27 0.02341 0.01832 0.000001000.00000 44 A28 -0.00018 -0.01958 0.000001000.00000 45 A29 -0.02099 -0.01214 0.000001000.00000 46 A30 -0.01938 -0.00636 0.000001000.00000 47 D1 0.02738 0.06631 0.000001000.00000 48 D2 0.03859 0.05165 0.000001000.00000 49 D3 0.13946 0.14896 0.000001000.00000 50 D4 0.15067 0.13429 0.000001000.00000 51 D5 -0.02542 0.00857 0.000001000.00000 52 D6 -0.01421 -0.00609 0.000001000.00000 53 D7 0.00170 -0.00405 0.000001000.00000 54 D8 -0.00910 0.00454 0.000001000.00000 55 D9 0.01162 0.00997 0.000001000.00000 56 D10 -0.00964 -0.01379 0.000001000.00000 57 D11 -0.02044 -0.00520 0.000001000.00000 58 D12 0.00028 0.00023 0.000001000.00000 59 D13 0.00802 -0.01154 0.000001000.00000 60 D14 -0.00278 -0.00295 0.000001000.00000 61 D15 0.01795 0.00248 0.000001000.00000 62 D16 0.09600 0.05211 0.000001000.00000 63 D17 0.18493 0.08458 0.000001000.00000 64 D18 0.00339 -0.01794 0.000001000.00000 65 D19 0.08253 0.07021 0.000001000.00000 66 D20 0.17147 0.10268 0.000001000.00000 67 D21 -0.01008 0.00016 0.000001000.00000 68 D22 0.00376 0.00555 0.000001000.00000 69 D23 -0.00678 0.00215 0.000001000.00000 70 D24 0.01301 0.00645 0.000001000.00000 71 D25 0.00278 0.00007 0.000001000.00000 72 D26 -0.00776 -0.00333 0.000001000.00000 73 D27 0.01203 0.00097 0.000001000.00000 74 D28 0.00327 0.00626 0.000001000.00000 75 D29 -0.00727 0.00286 0.000001000.00000 76 D30 0.01252 0.00716 0.000001000.00000 77 D31 -0.08348 -0.05821 0.000001000.00000 78 D32 -0.07121 -0.06911 0.000001000.00000 79 D33 -0.01876 0.00863 0.000001000.00000 80 D34 -0.00649 -0.00227 0.000001000.00000 81 D35 -0.16644 -0.09343 0.000001000.00000 82 D36 -0.15417 -0.10432 0.000001000.00000 83 D37 -0.03126 -0.05057 0.000001000.00000 84 D38 0.01199 -0.00321 0.000001000.00000 85 D39 -0.12842 -0.13284 0.000001000.00000 86 D40 -0.04118 -0.04071 0.000001000.00000 87 D41 0.00207 0.00665 0.000001000.00000 88 D42 -0.13834 -0.12297 0.000001000.00000 RFO step: Lambda0=1.229020078D-04 Lambda=-1.27524933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.05480287 RMS(Int)= 0.00179521 Iteration 2 RMS(Cart)= 0.00251809 RMS(Int)= 0.00043597 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00043595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58990 -0.00116 0.00000 0.00909 0.00895 2.59885 R2 4.42236 -0.00184 0.00000 -0.20201 -0.20215 4.22020 R3 2.02828 -0.00078 0.00000 -0.00097 -0.00097 2.02730 R4 2.03063 -0.00076 0.00000 -0.00133 -0.00133 2.02930 R5 2.60830 -0.00289 0.00000 -0.00830 -0.00832 2.59998 R6 2.03437 -0.00073 0.00000 0.00040 0.00040 2.03477 R7 4.41643 -0.00754 0.00000 -0.16159 -0.16144 4.25498 R8 2.02787 -0.00044 0.00000 -0.00076 -0.00076 2.02711 R9 2.03081 -0.00047 0.00000 -0.00119 -0.00119 2.02962 R10 2.60878 -0.00393 0.00000 -0.00912 -0.00905 2.59972 R11 2.03086 -0.00060 0.00000 -0.00116 -0.00116 2.02970 R12 2.02770 -0.00054 0.00000 -0.00057 -0.00057 2.02713 R13 2.58954 -0.00181 0.00000 0.00870 0.00880 2.59834 R14 2.03457 -0.00080 0.00000 0.00053 0.00053 2.03510 R15 2.03097 -0.00077 0.00000 -0.00149 -0.00149 2.02949 R16 2.02821 -0.00078 0.00000 -0.00101 -0.00101 2.02720 A1 1.70100 0.00198 0.00000 0.05174 0.05134 1.75234 A2 2.11259 -0.00034 0.00000 -0.00568 -0.00717 2.10542 A3 2.09683 -0.00028 0.00000 -0.00871 -0.00861 2.08822 A4 1.71665 0.00154 0.00000 0.02288 0.02292 1.73957 A5 1.58895 -0.00277 0.00000 -0.02579 -0.02545 1.56350 A6 2.02319 0.00032 0.00000 -0.00300 -0.00312 2.02008 A7 2.14011 -0.00007 0.00000 -0.01335 -0.01346 2.12665 A8 2.05720 -0.00035 0.00000 -0.00183 -0.00214 2.05506 A9 2.05127 -0.00019 0.00000 0.00495 0.00456 2.05582 A10 1.69732 0.00353 0.00000 0.04897 0.04894 1.74625 A11 2.10623 -0.00050 0.00000 -0.00029 -0.00076 2.10548 A12 2.08593 0.00004 0.00000 0.00094 0.00185 2.08778 A13 1.72911 0.00034 0.00000 -0.00146 -0.00174 1.72738 A14 1.64723 -0.00455 0.00000 -0.05800 -0.05798 1.58925 A15 2.01603 0.00065 0.00000 0.00235 0.00188 2.01791 A16 1.68419 0.00389 0.00000 0.05008 0.05014 1.73432 A17 1.64983 -0.00451 0.00000 -0.05101 -0.05086 1.59896 A18 1.71924 0.00079 0.00000 0.00607 0.00561 1.72484 A19 2.08935 0.00013 0.00000 -0.00005 0.00057 2.08991 A20 2.10381 -0.00064 0.00000 -0.00109 -0.00161 2.10220 A21 2.02341 0.00037 0.00000 -0.00184 -0.00201 2.02140 A22 2.14763 -0.00025 0.00000 -0.01550 -0.01597 2.13166 A23 2.04870 -0.00016 0.00000 0.00486 0.00455 2.05325 A24 2.05300 -0.00023 0.00000 -0.00041 -0.00058 2.05241 A25 1.67995 0.00309 0.00000 0.06210 0.06204 1.74198 A26 1.62246 -0.00393 0.00000 -0.04177 -0.04149 1.58097 A27 1.70409 0.00160 0.00000 0.02677 0.02667 1.73076 A28 2.09881 -0.00030 0.00000 -0.00929 -0.00889 2.08992 A29 2.11364 -0.00063 0.00000 -0.00702 -0.00896 2.10468 A30 2.02074 0.00061 0.00000 -0.00054 -0.00050 2.02024 D1 1.33482 -0.00604 0.00000 -0.09142 -0.09150 1.24331 D2 -1.51999 -0.00353 0.00000 -0.05094 -0.05107 -1.57106 D3 -3.12500 -0.00298 0.00000 -0.03165 -0.03185 3.12633 D4 0.30338 -0.00048 0.00000 0.00884 0.00858 0.31196 D5 -0.33334 -0.00392 0.00000 -0.09042 -0.09024 -0.42358 D6 3.09504 -0.00141 0.00000 -0.04993 -0.04981 3.04523 D7 0.00158 0.00004 0.00000 -0.00037 -0.00074 0.00084 D8 -2.10809 0.00057 0.00000 0.00787 0.00845 -2.09964 D9 2.14164 0.00044 0.00000 0.01241 0.01356 2.15520 D10 -2.14547 -0.00051 0.00000 -0.01367 -0.01498 -2.16046 D11 2.02803 0.00003 0.00000 -0.00544 -0.00579 2.02224 D12 -0.00542 -0.00010 0.00000 -0.00090 -0.00068 -0.00610 D13 2.10624 -0.00050 0.00000 -0.00830 -0.00918 2.09706 D14 -0.00344 0.00003 0.00000 -0.00007 0.00002 -0.00342 D15 -2.03689 -0.00010 0.00000 0.00448 0.00513 -2.03177 D16 -1.33521 0.00528 0.00000 0.09489 0.09491 -1.24030 D17 3.11390 0.00273 0.00000 0.06495 0.06495 -3.10433 D18 0.39675 0.00207 0.00000 0.05633 0.05641 0.45316 D19 1.52051 0.00276 0.00000 0.05350 0.05343 1.57394 D20 -0.31356 0.00021 0.00000 0.02356 0.02347 -0.29009 D21 -3.03071 -0.00045 0.00000 0.01494 0.01493 -3.01578 D22 0.00266 -0.00019 0.00000 -0.00321 -0.00296 -0.00031 D23 2.10794 -0.00025 0.00000 -0.00442 -0.00498 2.10297 D24 -2.13162 -0.00068 0.00000 -0.01594 -0.01632 -2.14793 D25 2.14525 0.00034 0.00000 0.00942 0.00989 2.15514 D26 -2.03264 0.00028 0.00000 0.00821 0.00787 -2.02477 D27 0.01098 -0.00015 0.00000 -0.00330 -0.00347 0.00751 D28 -2.10079 0.00007 0.00000 -0.00101 -0.00007 -2.10087 D29 0.00450 0.00001 0.00000 -0.00222 -0.00209 0.00241 D30 2.04812 -0.00042 0.00000 -0.01374 -0.01343 2.03469 D31 1.36095 -0.00593 0.00000 -0.10456 -0.10431 1.25663 D32 -1.49706 -0.00327 0.00000 -0.05948 -0.05925 -1.55631 D33 -0.36696 -0.00299 0.00000 -0.07473 -0.07470 -0.44166 D34 3.05822 -0.00033 0.00000 -0.02965 -0.02964 3.02858 D35 -3.10906 -0.00268 0.00000 -0.06577 -0.06563 3.10849 D36 0.31612 -0.00003 0.00000 -0.02069 -0.02057 0.29555 D37 -1.36105 0.00642 0.00000 0.10017 0.10019 -1.26086 D38 0.33413 0.00361 0.00000 0.08686 0.08671 0.42084 D39 3.12721 0.00267 0.00000 0.02998 0.03012 -3.12585 D40 1.49630 0.00376 0.00000 0.05577 0.05593 1.55224 D41 -3.09171 0.00096 0.00000 0.04247 0.04246 -3.04925 D42 -0.29862 0.00002 0.00000 -0.01442 -0.01414 -0.31276 Item Value Threshold Converged? Maximum Force 0.007544 0.000450 NO RMS Force 0.002312 0.000300 NO Maximum Displacement 0.197417 0.001800 NO RMS Displacement 0.054823 0.001200 NO Predicted change in Energy=-6.574628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842261 -0.812933 -2.558896 2 6 0 -0.002684 -1.341568 -1.606540 3 6 0 -0.193005 -1.112602 -0.263293 4 6 0 0.384720 1.060673 -0.149304 5 6 0 0.695013 1.279581 -1.471570 6 6 0 -0.270408 1.343023 -2.448560 7 1 0 -0.667496 -0.992566 -3.602014 8 1 0 0.969371 -1.677070 -1.925826 9 1 0 1.709319 1.096464 -1.783697 10 1 0 -1.277503 1.608029 -2.186042 11 1 0 0.000657 1.500622 -3.474460 12 1 0 -1.849250 -0.551333 -2.292990 13 1 0 0.493369 -1.506357 0.460952 14 1 0 -1.177904 -0.890536 0.103045 15 1 0 -0.586321 1.330673 0.221927 16 1 0 1.161924 0.986016 0.586282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375254 0.000000 3 C 2.404397 1.375849 0.000000 4 C 3.289683 2.836261 2.251640 0.000000 5 C 2.814978 2.715772 2.823304 1.375714 0.000000 6 C 2.233235 2.826252 3.288081 2.407383 1.374981 7 H 1.072803 2.132062 3.374404 4.152608 3.399687 8 H 2.104642 1.076753 2.105649 3.315582 3.003898 9 H 3.279831 2.984349 3.287923 2.104064 1.076927 10 H 2.487874 3.265135 3.503560 2.685309 2.123480 11 H 2.627034 3.401056 4.144640 3.376052 2.131328 12 H 1.073857 2.122614 2.679149 3.490641 3.240409 13 H 3.374051 2.132545 1.072699 2.640807 3.396579 14 H 2.684140 2.123029 1.074031 2.512507 3.270571 15 H 3.520444 3.290105 2.521850 1.074073 2.124231 16 H 4.140666 3.403297 2.638524 1.072710 2.130479 6 7 8 9 10 6 C 0.000000 7 H 2.634979 0.000000 8 H 3.306247 2.440796 0.000000 9 H 2.102891 3.649599 2.874059 0.000000 10 H 1.073958 3.023274 3.988488 3.056908 0.000000 11 H 1.072746 2.584316 3.665297 2.437530 1.818035 12 H 2.470938 1.817903 3.057241 3.954495 2.236332 13 H 4.143378 4.256675 2.439760 3.645773 4.454432 14 H 3.510417 3.741442 3.057081 3.980455 3.390084 15 H 2.689136 4.475103 4.009930 3.057342 2.520510 16 H 3.374803 4.980300 3.666032 2.434880 3.744794 11 12 13 14 15 11 H 0.000000 12 H 3.004755 0.000000 13 H 4.977164 3.739536 0.000000 14 H 4.461524 2.511324 1.816724 0.000000 15 H 3.746559 3.385520 3.044930 2.301711 0.000000 16 H 4.254761 4.440813 2.583524 3.038052 1.818764 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 -1.117536 1.199187 0.189752 2 6 0 -1.363164 -0.002574 -0.432148 3 6 0 -1.119743 -1.205208 0.190247 4 6 0 1.131890 -1.201246 0.186130 5 6 0 1.352591 0.004354 -0.438697 6 6 0 1.115685 1.206082 0.186041 7 1 0 -1.301445 2.125591 -0.319031 8 1 0 -1.455707 -0.002169 -1.504917 9 1 0 1.418329 0.005362 -1.513615 10 1 0 1.128223 1.260624 1.258539 11 1 0 1.282841 2.131750 -0.329695 12 1 0 -1.108081 1.250046 1.262362 13 1 0 -1.286334 -2.131052 -0.325257 14 1 0 -1.137506 -1.261106 1.262675 15 1 0 1.164200 -1.259629 1.258128 16 1 0 1.297150 -2.122981 -0.337131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5219711 3.6529103 2.3531343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8450555482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.599642640 A.U. after 12 cycles Convg = 0.9020D-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 0.003012617 0.009591456 -0.001709560 2 6 -0.004844379 -0.006216180 0.002823048 3 6 0.004220230 0.007185029 -0.000094781 4 6 0.000543078 -0.009057423 -0.001904493 5 6 -0.000974459 0.008423017 0.003523129 6 6 -0.001360635 -0.010197215 -0.002854821 7 1 0.000004071 0.000112047 0.000004820 8 1 -0.001720525 -0.002708708 0.000142643 9 1 -0.000123365 0.003450443 0.000506149 10 1 0.001128815 0.002779396 -0.000142997 11 1 0.000002807 0.000221188 0.000029834 12 1 -0.000630557 -0.003426612 -0.000544033 13 1 -0.000009125 -0.000329246 -0.000082035 14 1 0.000120460 -0.001071284 -0.000009374 15 1 0.000757293 0.000942493 0.000128462 16 1 -0.000126327 0.000301597 0.000184011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010197215 RMS 0.003460125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003650826 RMS 0.001273641 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 --- -0.12688 0.00592 0.01503 0.01533 0.01952 Eigenvalues --- 0.02235 0.03866 0.05123 0.05206 0.05944 Eigenvalues --- 0.06143 0.06232 0.06312 0.06787 0.06843 Eigenvalues --- 0.07951 0.08041 0.08100 0.08184 0.08714 Eigenvalues --- 0.09157 0.09341 0.14976 0.15018 0.15204 Eigenvalues --- 0.15308 0.18780 0.27583 0.34429 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34456 0.34597 0.35981 0.38411 0.40125 Eigenvalues --- 0.40804 0.471201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R1 R10 1 0.64600 -0.54025 -0.16393 0.16318 -0.15839 R13 D3 D4 D39 D42 1 0.15604 0.14400 0.13292 -0.12811 -0.12185 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04522 0.16318 0.00061 -0.12688 2 R2 -0.54607 -0.54025 -0.00017 0.00592 3 R3 0.00238 0.00202 -0.00778 0.01503 4 R4 0.00146 0.00015 0.00586 0.01533 5 R5 -0.05369 -0.16393 -0.00062 0.01952 6 R6 -0.00101 -0.00725 0.00227 0.02235 7 R7 0.63539 0.64600 0.00011 0.03866 8 R8 -0.00512 -0.00086 0.00007 0.05123 9 R9 -0.00403 0.00033 0.00066 0.05206 10 R10 -0.05015 -0.15839 -0.00032 0.05944 11 R11 -0.00403 0.00220 0.00017 0.06143 12 R12 -0.00512 0.00066 -0.00004 0.06232 13 R13 0.04699 0.15604 0.00093 0.06312 14 R14 -0.00100 -0.00889 -0.00008 0.06787 15 R15 0.00146 0.00022 0.00019 0.06843 16 R16 0.00237 0.00214 0.00005 0.07951 17 A1 0.14030 0.10726 -0.00011 0.08041 18 A2 -0.03670 -0.02504 0.00031 0.08100 19 A3 -0.00504 -0.01934 -0.00005 0.08184 20 A4 0.02558 0.01831 0.00019 0.08714 21 A5 -0.02322 -0.00286 0.00072 0.09157 22 A6 -0.01650 -0.00550 0.00109 0.09341 23 A7 -0.00543 0.01857 0.00205 0.14976 24 A8 -0.00599 0.00394 -0.00117 0.15018 25 A9 0.00803 -0.01830 0.00065 0.15204 26 A10 -0.10117 -0.11347 0.00174 0.15308 27 A11 0.03345 0.01830 0.00047 0.18780 28 A12 0.02060 0.01722 0.00396 0.27583 29 A13 -0.02620 0.03139 -0.00041 0.34429 30 A14 -0.03153 -0.00683 0.00005 0.34436 31 A15 0.01047 0.00165 -0.00002 0.34436 32 A16 -0.09210 -0.09991 0.00029 0.34438 33 A17 -0.00870 -0.00928 -0.00004 0.34440 34 A18 -0.02363 0.02138 -0.00013 0.34441 35 A19 0.00473 0.01292 -0.00037 0.34441 36 A20 0.02117 0.02073 0.00001 0.34456 37 A21 0.02436 0.00209 0.00002 0.34597 38 A22 0.00044 0.02571 -0.00303 0.35981 39 A23 0.00572 -0.01496 -0.00110 0.38411 40 A24 -0.00907 -0.00806 0.00109 0.40125 41 A25 0.11478 0.09955 -0.00127 0.40804 42 A26 -0.02071 -0.00869 -0.00032 0.47120 43 A27 0.02548 0.02107 0.000001000.00000 44 A28 -0.00075 -0.02105 0.000001000.00000 45 A29 -0.02735 -0.01614 0.000001000.00000 46 A30 -0.02035 -0.00824 0.000001000.00000 47 D1 0.02805 0.05811 0.000001000.00000 48 D2 0.03831 0.04703 0.000001000.00000 49 D3 0.14088 0.14400 0.000001000.00000 50 D4 0.15114 0.13292 0.000001000.00000 51 D5 -0.02617 0.00287 0.000001000.00000 52 D6 -0.01591 -0.00821 0.000001000.00000 53 D7 0.00153 -0.00492 0.000001000.00000 54 D8 -0.00640 0.00711 0.000001000.00000 55 D9 0.01581 0.01519 0.000001000.00000 56 D10 -0.01388 -0.01951 0.000001000.00000 57 D11 -0.02181 -0.00748 0.000001000.00000 58 D12 0.00040 0.00060 0.000001000.00000 59 D13 0.00530 -0.01475 0.000001000.00000 60 D14 -0.00263 -0.00272 0.000001000.00000 61 D15 0.01958 0.00535 0.000001000.00000 62 D16 0.09429 0.05715 0.000001000.00000 63 D17 0.18202 0.08853 0.000001000.00000 64 D18 0.00214 -0.01409 0.000001000.00000 65 D19 0.08152 0.07222 0.000001000.00000 66 D20 0.16925 0.10359 0.000001000.00000 67 D21 -0.01063 0.00098 0.000001000.00000 68 D22 0.00366 0.00574 0.000001000.00000 69 D23 -0.00528 0.00403 0.000001000.00000 70 D24 0.01532 0.00674 0.000001000.00000 71 D25 -0.00019 0.00032 0.000001000.00000 72 D26 -0.00912 -0.00140 0.000001000.00000 73 D27 0.01147 0.00132 0.000001000.00000 74 D28 0.00206 0.00381 0.000001000.00000 75 D29 -0.00688 0.00209 0.000001000.00000 76 D30 0.01372 0.00481 0.000001000.00000 77 D31 -0.08210 -0.06402 0.000001000.00000 78 D32 -0.07032 -0.07152 0.000001000.00000 79 D33 -0.01800 0.00347 0.000001000.00000 80 D34 -0.00622 -0.00403 0.000001000.00000 81 D35 -0.16418 -0.09698 0.000001000.00000 82 D36 -0.15240 -0.10448 0.000001000.00000 83 D37 -0.03140 -0.04159 0.000001000.00000 84 D38 0.01226 0.00234 0.000001000.00000 85 D39 -0.12945 -0.12811 0.000001000.00000 86 D40 -0.04055 -0.03533 0.000001000.00000 87 D41 0.00312 0.00860 0.000001000.00000 88 D42 -0.13859 -0.12185 0.000001000.00000 RFO step: Lambda0=2.921187703D-06 Lambda=-5.08903716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.04713386 RMS(Int)= 0.00186276 Iteration 2 RMS(Cart)= 0.00258210 RMS(Int)= 0.00062784 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00062782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59885 0.00214 0.00000 0.01425 0.01410 2.61295 R2 4.22020 -0.00138 0.00000 -0.18926 -0.18937 4.03083 R3 2.02730 -0.00002 0.00000 0.00112 0.00112 2.02842 R4 2.02930 -0.00038 0.00000 -0.00113 -0.00113 2.02817 R5 2.59998 -0.00033 0.00000 0.00583 0.00579 2.60576 R6 2.03477 -0.00075 0.00000 0.00011 0.00011 2.03488 R7 4.25498 -0.00171 0.00000 -0.18532 -0.18521 4.06978 R8 2.02711 0.00006 0.00000 0.00094 0.00094 2.02805 R9 2.02962 -0.00034 0.00000 -0.00163 -0.00163 2.02799 R10 2.59972 -0.00062 0.00000 0.00681 0.00691 2.60663 R11 2.02970 -0.00040 0.00000 -0.00172 -0.00172 2.02798 R12 2.02713 0.00001 0.00000 0.00107 0.00107 2.02820 R13 2.59834 0.00183 0.00000 0.01504 0.01515 2.61349 R14 2.03510 -0.00085 0.00000 0.00014 0.00014 2.03524 R15 2.02949 -0.00041 0.00000 -0.00143 -0.00143 2.02806 R16 2.02720 0.00000 0.00000 0.00122 0.00122 2.02841 A1 1.75234 0.00111 0.00000 0.04863 0.04784 1.80018 A2 2.10542 -0.00015 0.00000 -0.00899 -0.01101 2.09441 A3 2.08822 -0.00060 0.00000 -0.01506 -0.01657 2.07164 A4 1.73957 0.00087 0.00000 0.02541 0.02579 1.76536 A5 1.56350 0.00018 0.00000 0.01825 0.01882 1.58233 A6 2.02008 -0.00013 0.00000 -0.01313 -0.01447 2.00561 A7 2.12665 0.00103 0.00000 -0.00901 -0.00921 2.11744 A8 2.05506 -0.00051 0.00000 -0.00299 -0.00325 2.05181 A9 2.05582 -0.00085 0.00000 0.00110 0.00082 2.05665 A10 1.74625 0.00121 0.00000 0.05036 0.04975 1.79600 A11 2.10548 -0.00030 0.00000 -0.00338 -0.00472 2.10075 A12 2.08778 -0.00021 0.00000 -0.00718 -0.00679 2.08099 A13 1.72738 0.00107 0.00000 0.01915 0.01914 1.74652 A14 1.58925 -0.00123 0.00000 -0.02997 -0.02966 1.55959 A15 2.01791 0.00006 0.00000 -0.00662 -0.00667 2.01124 A16 1.73432 0.00182 0.00000 0.05634 0.05587 1.79019 A17 1.59896 -0.00162 0.00000 -0.03099 -0.03055 1.56842 A18 1.72484 0.00101 0.00000 0.02334 0.02293 1.74777 A19 2.08991 -0.00017 0.00000 -0.00861 -0.00853 2.08138 A20 2.10220 -0.00030 0.00000 -0.00145 -0.00299 2.09921 A21 2.02140 -0.00005 0.00000 -0.01052 -0.01058 2.01083 A22 2.13166 0.00084 0.00000 -0.01321 -0.01395 2.11771 A23 2.05325 -0.00077 0.00000 0.00183 0.00175 2.05500 A24 2.05241 -0.00044 0.00000 -0.00022 -0.00023 2.05218 A25 1.74198 0.00147 0.00000 0.05861 0.05811 1.80009 A26 1.58097 -0.00053 0.00000 0.00096 0.00161 1.58257 A27 1.73076 0.00121 0.00000 0.03251 0.03256 1.76332 A28 2.08992 -0.00050 0.00000 -0.01622 -0.01757 2.07235 A29 2.10468 -0.00032 0.00000 -0.00880 -0.01138 2.09330 A30 2.02024 -0.00005 0.00000 -0.01207 -0.01318 2.00706 D1 1.24331 -0.00293 0.00000 -0.09347 -0.09376 1.14955 D2 -1.57106 -0.00162 0.00000 -0.05589 -0.05606 -1.62712 D3 3.12633 -0.00117 0.00000 -0.03268 -0.03335 3.09299 D4 0.31196 0.00013 0.00000 0.00490 0.00435 0.31631 D5 -0.42358 -0.00365 0.00000 -0.13997 -0.13945 -0.56303 D6 3.04523 -0.00235 0.00000 -0.10239 -0.10175 2.94348 D7 0.00084 0.00004 0.00000 -0.00164 -0.00215 -0.00131 D8 -2.09964 0.00049 0.00000 0.00811 0.00798 -2.09167 D9 2.15520 0.00053 0.00000 0.01725 0.01788 2.17308 D10 -2.16046 -0.00046 0.00000 -0.01651 -0.01737 -2.17783 D11 2.02224 -0.00001 0.00000 -0.00677 -0.00724 2.01501 D12 -0.00610 0.00003 0.00000 0.00238 0.00267 -0.00343 D13 2.09706 -0.00043 0.00000 -0.00847 -0.00881 2.08825 D14 -0.00342 0.00002 0.00000 0.00128 0.00132 -0.00210 D15 -2.03177 0.00006 0.00000 0.01043 0.01123 -2.02054 D16 -1.24030 0.00285 0.00000 0.09528 0.09556 -1.14474 D17 -3.10433 0.00085 0.00000 0.03934 0.03966 -3.06467 D18 0.45316 0.00207 0.00000 0.08817 0.08818 0.54134 D19 1.57394 0.00161 0.00000 0.05695 0.05702 1.63096 D20 -0.29009 -0.00039 0.00000 0.00101 0.00113 -0.28896 D21 -3.01578 0.00083 0.00000 0.04984 0.04964 -2.96614 D22 -0.00031 -0.00003 0.00000 -0.00339 -0.00301 -0.00332 D23 2.10297 -0.00031 0.00000 -0.01131 -0.01170 2.09126 D24 -2.14793 -0.00055 0.00000 -0.02529 -0.02615 -2.17408 D25 2.15514 0.00036 0.00000 0.01454 0.01566 2.17080 D26 -2.02477 0.00009 0.00000 0.00661 0.00697 -2.01780 D27 0.00751 -0.00016 0.00000 -0.00737 -0.00748 0.00003 D28 -2.10087 0.00030 0.00000 0.00414 0.00493 -2.09594 D29 0.00241 0.00002 0.00000 -0.00379 -0.00377 -0.00136 D30 2.03469 -0.00022 0.00000 -0.01777 -0.01821 2.01648 D31 1.25663 -0.00325 0.00000 -0.10563 -0.10566 1.15098 D32 -1.55631 -0.00190 0.00000 -0.06541 -0.06541 -1.62172 D33 -0.44166 -0.00239 0.00000 -0.10075 -0.10057 -0.54223 D34 3.02858 -0.00103 0.00000 -0.06053 -0.06032 2.96826 D35 3.10849 -0.00093 0.00000 -0.04075 -0.04083 3.06767 D36 0.29555 0.00043 0.00000 -0.00053 -0.00058 0.29497 D37 -1.26086 0.00343 0.00000 0.10729 0.10746 -1.15339 D38 0.42084 0.00357 0.00000 0.13939 0.13882 0.55966 D39 -3.12585 0.00110 0.00000 0.03164 0.03217 -3.09368 D40 1.55224 0.00202 0.00000 0.06745 0.06764 1.61988 D41 -3.04925 0.00215 0.00000 0.09955 0.09899 -2.95026 D42 -0.31276 -0.00032 0.00000 -0.00819 -0.00765 -0.32041 Item Value Threshold Converged? Maximum Force 0.003651 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.214080 0.001800 NO RMS Displacement 0.047037 0.001200 NO Predicted change in Energy=-3.128520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827407 -0.766621 -2.559781 2 6 0 -0.023686 -1.357681 -1.602402 3 6 0 -0.173639 -1.068219 -0.262581 4 6 0 0.380983 1.009966 -0.154536 5 6 0 0.692169 1.306169 -1.465297 6 6 0 -0.273710 1.290618 -2.455001 7 1 0 -0.663146 -0.973013 -3.600259 8 1 0 0.918440 -1.766481 -1.926140 9 1 0 1.720500 1.209750 -1.770541 10 1 0 -1.279939 1.561470 -2.198278 11 1 0 0.001229 1.481506 -3.474872 12 1 0 -1.839692 -0.520123 -2.302085 13 1 0 0.503357 -1.480924 0.460677 14 1 0 -1.146566 -0.815648 0.113331 15 1 0 -0.596226 1.248678 0.219302 16 1 0 1.154873 0.960666 0.587478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382713 0.000000 3 C 2.407385 1.378911 0.000000 4 C 3.225162 2.804607 2.153632 0.000000 5 C 2.793468 2.761764 2.798905 1.379371 0.000000 6 C 2.133023 2.793372 3.221930 2.408221 1.382997 7 H 1.073393 2.132677 3.374726 4.110403 3.404352 8 H 2.109314 1.076812 2.108942 3.337079 3.115245 9 H 3.319755 3.108401 3.324282 2.108481 1.077003 10 H 2.399057 3.233371 3.447621 2.690670 2.119352 11 H 2.564781 3.401139 4.104935 3.375084 2.132260 12 H 1.073261 2.118712 2.689929 3.447395 3.232008 13 H 3.377030 2.132898 1.073196 2.568656 3.393068 14 H 2.692544 2.120942 1.073167 2.395418 3.221043 15 H 3.440665 3.231024 2.403914 1.073162 2.121589 16 H 4.100999 3.399898 2.569809 1.073275 2.132451 6 7 8 9 10 6 C 0.000000 7 H 2.566573 0.000000 8 H 3.323668 2.435914 0.000000 9 H 2.109952 3.714039 3.086335 0.000000 10 H 1.073203 2.961349 3.997773 3.051115 0.000000 11 H 1.073390 2.545933 3.713390 2.436080 1.810381 12 H 2.398846 1.809593 3.049924 3.993741 2.158038 13 H 4.097128 4.255573 2.439412 3.701283 4.416599 14 H 3.434321 3.748227 3.054140 3.983877 3.318436 15 H 2.694007 4.419212 3.998539 3.054212 2.531797 16 H 3.377336 4.957967 3.716383 2.437669 3.748295 11 12 13 14 15 11 H 0.000000 12 H 2.961577 0.000000 13 H 4.951430 3.747782 0.000000 14 H 4.412431 2.530216 1.812591 0.000000 15 H 3.749411 3.321484 2.952638 2.139053 0.000000 16 H 4.254979 4.416981 2.530200 2.945628 1.812416 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 -1.080343 1.192256 0.181888 2 6 0 -1.382096 -0.015508 -0.419898 3 6 0 -1.061666 -1.215056 0.179939 4 6 0 1.091839 -1.191710 0.181782 5 6 0 1.379506 0.014415 -0.422515 6 6 0 1.052544 1.216188 0.178749 7 1 0 -1.298967 2.113388 -0.323971 8 1 0 -1.549306 -0.014089 -1.483648 9 1 0 1.536875 0.016432 -1.487957 10 1 0 1.066072 1.277647 1.250105 11 1 0 1.246812 2.140577 -0.331085 12 1 0 -1.091801 1.251185 1.253469 13 1 0 -1.238809 -2.141753 -0.331533 14 1 0 -1.049867 -1.278682 1.251153 15 1 0 1.089043 -1.254045 1.253128 16 1 0 1.291240 -2.114170 -0.329323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5408863 3.7754548 2.3939111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1689973562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602450855 A.U. after 12 cycles Convg = 0.6408D-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 0.001320931 0.004558782 -0.000589593 2 6 -0.001421150 -0.002268218 0.003296679 3 6 0.001484687 -0.000477140 -0.002428169 4 6 0.002280367 0.000155256 -0.003220515 5 6 -0.000655714 0.002276127 0.003748224 6 6 -0.000614246 -0.004693651 -0.001056683 7 1 0.000114177 -0.000324980 -0.000131621 8 1 -0.000760960 -0.000639820 0.000524752 9 1 -0.000505907 0.001129522 0.000526948 10 1 0.000092367 0.002652618 -0.000225193 11 1 0.000127264 0.000307791 -0.000118293 12 1 -0.001191361 -0.002121028 -0.000444056 13 1 -0.000276314 -0.001037275 -0.000165943 14 1 -0.000789239 -0.002775554 0.000065780 15 1 0.000571644 0.002424211 0.000257691 16 1 0.000223455 0.000833358 -0.000040009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693651 RMS 0.001714444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005107078 RMS 0.000991668 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12655 0.00592 0.01418 0.01669 0.01975 Eigenvalues --- 0.02248 0.04017 0.04916 0.05167 0.05869 Eigenvalues --- 0.06292 0.06352 0.06377 0.06536 0.07030 Eigenvalues --- 0.07868 0.08171 0.08203 0.08321 0.08720 Eigenvalues --- 0.09448 0.09831 0.14927 0.15005 0.15360 Eigenvalues --- 0.15802 0.19171 0.27369 0.34430 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34444 Eigenvalues --- 0.34458 0.34597 0.35965 0.38366 0.40109 Eigenvalues --- 0.40801 0.471201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R5 R13 1 0.62225 -0.56940 0.16374 -0.16220 0.15670 R10 D3 D4 D39 D42 1 -0.15657 0.13553 0.13005 -0.11967 -0.11926 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04541 0.16374 0.00480 -0.12655 2 R2 -0.55167 -0.56940 -0.00007 0.00592 3 R3 0.00252 0.00219 0.00017 0.01418 4 R4 0.00152 0.00009 -0.00189 0.01669 5 R5 -0.05275 -0.16220 0.00015 0.01975 6 R6 -0.00092 -0.00715 0.00049 0.02248 7 R7 0.63226 0.62225 -0.00008 0.04017 8 R8 -0.00497 -0.00073 -0.00047 0.04916 9 R9 -0.00398 0.00019 -0.00003 0.05167 10 R10 -0.04932 -0.15657 0.00112 0.05869 11 R11 -0.00398 0.00206 0.00018 0.06292 12 R12 -0.00497 0.00082 0.00027 0.06352 13 R13 0.04731 0.15670 -0.00170 0.06377 14 R14 -0.00091 -0.00877 0.00009 0.06536 15 R15 0.00152 0.00013 0.00423 0.07030 16 R16 0.00252 0.00231 0.00009 0.07868 17 A1 0.14092 0.11115 0.00214 0.08171 18 A2 -0.04471 -0.03148 0.00014 0.08203 19 A3 -0.01137 -0.02559 0.00007 0.08321 20 A4 0.02773 0.02281 0.00030 0.08720 21 A5 -0.02067 0.00018 0.00228 0.09448 22 A6 -0.01994 -0.01149 0.00183 0.09831 23 A7 -0.00612 0.01557 0.00036 0.14927 24 A8 -0.00517 0.00460 -0.00045 0.15005 25 A9 0.00731 -0.01719 0.00078 0.15360 26 A10 -0.10106 -0.10527 -0.00016 0.15802 27 A11 0.03817 0.02047 0.00052 0.19171 28 A12 0.02200 0.01707 0.00249 0.27369 29 A13 -0.02577 0.03198 0.00025 0.34430 30 A14 -0.03144 -0.01079 0.00006 0.34436 31 A15 0.01146 0.00154 0.00005 0.34436 32 A16 -0.09155 -0.09152 0.00010 0.34438 33 A17 -0.00835 -0.01278 0.00000 0.34440 34 A18 -0.02267 0.02308 -0.00006 0.34441 35 A19 0.00578 0.01233 0.00062 0.34444 36 A20 0.02620 0.02361 0.00066 0.34458 37 A21 0.02494 0.00167 0.00005 0.34597 38 A22 0.00008 0.02192 -0.00173 0.35965 39 A23 0.00478 -0.01388 -0.00134 0.38366 40 A24 -0.00835 -0.00687 0.00210 0.40109 41 A25 0.11478 0.10428 -0.00180 0.40801 42 A26 -0.01909 -0.00771 -0.00179 0.47120 43 A27 0.02770 0.02617 0.000001000.00000 44 A28 -0.00496 -0.02659 0.000001000.00000 45 A29 -0.03514 -0.02271 0.000001000.00000 46 A30 -0.02315 -0.01378 0.000001000.00000 47 D1 0.02543 0.04299 0.000001000.00000 48 D2 0.03606 0.03751 0.000001000.00000 49 D3 0.13899 0.13553 0.000001000.00000 50 D4 0.14962 0.13005 0.000001000.00000 51 D5 -0.02918 -0.01436 0.000001000.00000 52 D6 -0.01855 -0.01983 0.000001000.00000 53 D7 0.00108 -0.00629 0.000001000.00000 54 D8 -0.00539 0.00807 0.000001000.00000 55 D9 0.01961 0.02111 0.000001000.00000 56 D10 -0.01785 -0.02579 0.000001000.00000 57 D11 -0.02432 -0.01142 0.000001000.00000 58 D12 0.00068 0.00161 0.000001000.00000 59 D13 0.00425 -0.01650 0.000001000.00000 60 D14 -0.00222 -0.00213 0.000001000.00000 61 D15 0.02277 0.01090 0.000001000.00000 62 D16 0.09415 0.06795 0.000001000.00000 63 D17 0.18024 0.09316 0.000001000.00000 64 D18 0.00383 -0.00187 0.000001000.00000 65 D19 0.08097 0.07784 0.000001000.00000 66 D20 0.16706 0.10306 0.000001000.00000 67 D21 -0.00935 0.00802 0.000001000.00000 68 D22 0.00348 0.00572 0.000001000.00000 69 D23 -0.00423 0.00364 0.000001000.00000 70 D24 0.01765 0.00474 0.000001000.00000 71 D25 -0.00291 0.00156 0.000001000.00000 72 D26 -0.01063 -0.00052 0.000001000.00000 73 D27 0.01126 0.00058 0.000001000.00000 74 D28 0.00087 0.00338 0.000001000.00000 75 D29 -0.00684 0.00130 0.000001000.00000 76 D30 0.01505 0.00240 0.000001000.00000 77 D31 -0.08225 -0.07631 0.000001000.00000 78 D32 -0.06989 -0.07816 0.000001000.00000 79 D33 -0.01988 -0.01065 0.000001000.00000 80 D34 -0.00753 -0.01250 0.000001000.00000 81 D35 -0.16283 -0.10125 0.000001000.00000 82 D36 -0.15048 -0.10310 0.000001000.00000 83 D37 -0.02803 -0.02394 0.000001000.00000 84 D38 0.01524 0.01983 0.000001000.00000 85 D39 -0.12722 -0.11967 0.000001000.00000 86 D40 -0.03771 -0.02353 0.000001000.00000 87 D41 0.00556 0.02024 0.000001000.00000 88 D42 -0.13690 -0.11926 0.000001000.00000 RFO step: Lambda0=1.817194422D-04 Lambda=-7.60147702D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01186220 RMS(Int)= 0.00021074 Iteration 2 RMS(Cart)= 0.00015633 RMS(Int)= 0.00012807 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61295 0.00168 0.00000 -0.00203 -0.00203 2.61092 R2 4.03083 0.00019 0.00000 0.01072 0.01073 4.04156 R3 2.02842 0.00021 0.00000 0.00082 0.00082 2.02924 R4 2.02817 0.00053 0.00000 0.00200 0.00200 2.03017 R5 2.60576 -0.00251 0.00000 0.00417 0.00416 2.60993 R6 2.03488 -0.00058 0.00000 0.00050 0.00050 2.03538 R7 4.06978 0.00511 0.00000 -0.03189 -0.03191 4.03787 R8 2.02805 0.00011 0.00000 0.00051 0.00051 2.02855 R9 2.02799 0.00009 0.00000 0.00031 0.00031 2.02830 R10 2.60663 -0.00292 0.00000 0.00285 0.00285 2.60948 R11 2.02798 0.00011 0.00000 0.00032 0.00032 2.02830 R12 2.02820 0.00010 0.00000 0.00042 0.00042 2.02861 R13 2.61349 0.00127 0.00000 -0.00227 -0.00226 2.61122 R14 2.03524 -0.00073 0.00000 0.00031 0.00031 2.03555 R15 2.02806 0.00053 0.00000 0.00197 0.00197 2.03003 R16 2.02841 0.00020 0.00000 0.00078 0.00078 2.02919 A1 1.80018 0.00031 0.00000 0.00235 0.00236 1.80254 A2 2.09441 -0.00030 0.00000 -0.00724 -0.00730 2.08711 A3 2.07164 -0.00029 0.00000 0.00037 0.00017 2.07182 A4 1.76536 -0.00002 0.00000 -0.00281 -0.00281 1.76256 A5 1.58233 0.00133 0.00000 0.02643 0.02637 1.60870 A6 2.00561 -0.00019 0.00000 -0.00527 -0.00536 2.00025 A7 2.11744 0.00093 0.00000 -0.00261 -0.00264 2.11480 A8 2.05181 -0.00019 0.00000 0.00023 0.00021 2.05202 A9 2.05665 -0.00082 0.00000 -0.00162 -0.00165 2.05500 A10 1.79600 -0.00069 0.00000 0.00901 0.00902 1.80502 A11 2.10075 -0.00034 0.00000 -0.00826 -0.00856 2.09219 A12 2.08099 -0.00042 0.00000 -0.00729 -0.00776 2.07323 A13 1.74652 0.00112 0.00000 0.01245 0.01253 1.75905 A14 1.55959 0.00171 0.00000 0.02769 0.02774 1.58733 A15 2.01124 -0.00015 0.00000 -0.00610 -0.00664 2.00460 A16 1.79019 -0.00008 0.00000 0.01196 0.01197 1.80217 A17 1.56842 0.00127 0.00000 0.02365 0.02371 1.59212 A18 1.74777 0.00075 0.00000 0.01193 0.01199 1.75976 A19 2.08138 -0.00050 0.00000 -0.00830 -0.00875 2.07263 A20 2.09921 -0.00026 0.00000 -0.00652 -0.00684 2.09236 A21 2.01083 -0.00009 0.00000 -0.00652 -0.00699 2.00384 A22 2.11771 0.00099 0.00000 -0.00376 -0.00379 2.11392 A23 2.05500 -0.00076 0.00000 -0.00083 -0.00084 2.05416 A24 2.05218 -0.00030 0.00000 0.00138 0.00137 2.05355 A25 1.80009 0.00012 0.00000 0.00285 0.00286 1.80295 A26 1.58257 0.00137 0.00000 0.02657 0.02654 1.60911 A27 1.76332 0.00020 0.00000 -0.00079 -0.00079 1.76253 A28 2.07235 -0.00027 0.00000 -0.00113 -0.00135 2.07100 A29 2.09330 -0.00028 0.00000 -0.00629 -0.00635 2.08695 A30 2.00706 -0.00026 0.00000 -0.00611 -0.00625 2.00082 D1 1.14955 -0.00008 0.00000 -0.01233 -0.01235 1.13721 D2 -1.62712 0.00035 0.00000 0.00022 0.00021 -1.62691 D3 3.09299 -0.00003 0.00000 -0.01762 -0.01764 3.07534 D4 0.31631 0.00041 0.00000 -0.00507 -0.00508 0.31123 D5 -0.56303 -0.00174 0.00000 -0.04507 -0.04507 -0.60809 D6 2.94348 -0.00131 0.00000 -0.03252 -0.03250 2.91098 D7 -0.00131 0.00002 0.00000 -0.00093 -0.00094 -0.00225 D8 -2.09167 -0.00010 0.00000 -0.00750 -0.00758 -2.09925 D9 2.17308 -0.00015 0.00000 -0.00706 -0.00712 2.16596 D10 -2.17783 0.00023 0.00000 0.00729 0.00734 -2.17049 D11 2.01501 0.00012 0.00000 0.00072 0.00070 2.01571 D12 -0.00343 0.00006 0.00000 0.00117 0.00116 -0.00227 D13 2.08825 0.00013 0.00000 0.00707 0.00715 2.09540 D14 -0.00210 0.00002 0.00000 0.00050 0.00051 -0.00160 D15 -2.02054 -0.00004 0.00000 0.00095 0.00096 -2.01957 D16 -1.14474 0.00047 0.00000 0.00985 0.00986 -1.13488 D17 -3.06467 -0.00028 0.00000 -0.00825 -0.00814 -3.07280 D18 0.54134 0.00196 0.00000 0.04579 0.04565 0.58699 D19 1.63096 0.00016 0.00000 -0.00236 -0.00235 1.62862 D20 -0.28896 -0.00058 0.00000 -0.02047 -0.02035 -0.30931 D21 -2.96614 0.00165 0.00000 0.03357 0.03344 -2.93270 D22 -0.00332 0.00013 0.00000 -0.00142 -0.00141 -0.00473 D23 2.09126 -0.00008 0.00000 -0.00243 -0.00236 2.08890 D24 -2.17408 0.00014 0.00000 -0.00342 -0.00335 -2.17743 D25 2.17080 -0.00006 0.00000 -0.00209 -0.00219 2.16861 D26 -2.01780 -0.00026 0.00000 -0.00310 -0.00314 -2.02094 D27 0.00003 -0.00004 0.00000 -0.00409 -0.00412 -0.00409 D28 -2.09594 0.00020 0.00000 -0.00210 -0.00214 -2.09808 D29 -0.00136 0.00000 0.00000 -0.00311 -0.00309 -0.00445 D30 2.01648 0.00021 0.00000 -0.00410 -0.00407 2.01241 D31 1.15098 -0.00049 0.00000 -0.00962 -0.00964 1.14134 D32 -1.62172 -0.00020 0.00000 -0.00019 -0.00022 -1.62194 D33 -0.54223 -0.00180 0.00000 -0.04224 -0.04210 -0.58433 D34 2.96826 -0.00150 0.00000 -0.03280 -0.03268 2.93558 D35 3.06767 0.00026 0.00000 0.01065 0.01054 3.07821 D36 0.29497 0.00056 0.00000 0.02008 0.01997 0.31494 D37 -1.15339 0.00027 0.00000 0.01524 0.01525 -1.13814 D38 0.55966 0.00188 0.00000 0.04799 0.04797 0.60762 D39 -3.09368 0.00007 0.00000 0.01719 0.01721 -3.07647 D40 1.61988 -0.00012 0.00000 0.00538 0.00538 1.62526 D41 -2.95026 0.00149 0.00000 0.03813 0.03810 -2.91216 D42 -0.32041 -0.00032 0.00000 0.00733 0.00735 -0.31306 Item Value Threshold Converged? Maximum Force 0.005107 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.060812 0.001800 NO RMS Displacement 0.011882 0.001200 NO Predicted change in Energy=-2.938697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830613 -0.768907 -2.557034 2 6 0 -0.028504 -1.362742 -1.601568 3 6 0 -0.170327 -1.060979 -0.261307 4 6 0 0.379893 1.001042 -0.156322 5 6 0 0.691955 1.312525 -1.464918 6 6 0 -0.273500 1.293352 -2.453298 7 1 0 -0.658285 -0.975411 -3.596630 8 1 0 0.912784 -1.773491 -1.926151 9 1 0 1.721171 1.221532 -1.769418 10 1 0 -1.273890 1.593651 -2.202223 11 1 0 0.007694 1.480870 -3.472521 12 1 0 -1.852052 -0.547703 -2.308244 13 1 0 0.505000 -1.485913 0.456810 14 1 0 -1.149431 -0.837390 0.117376 15 1 0 -0.590225 1.264467 0.219861 16 1 0 1.155872 0.965213 0.584601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381641 0.000000 3 C 2.406584 1.381113 0.000000 4 C 3.218922 2.800535 2.136749 0.000000 5 C 2.800588 2.773948 2.797451 1.380878 0.000000 6 C 2.138703 2.800054 3.218438 2.405923 1.381799 7 H 1.073826 2.127656 3.371914 4.101207 3.406171 8 H 2.108704 1.077076 2.110096 3.333811 3.128098 9 H 3.330734 3.125382 3.325962 2.109436 1.077166 10 H 2.429829 3.263745 3.468727 2.696645 2.118301 11 H 2.569508 3.404101 4.099339 3.371341 2.127681 12 H 1.074321 2.118727 2.698445 3.465683 3.262457 13 H 3.373605 2.129957 1.073464 2.564474 3.399888 14 H 2.694216 2.118310 1.073330 2.406984 3.242913 15 H 3.450151 3.245822 2.411543 1.073329 2.117729 16 H 4.101604 3.406090 2.565115 1.073496 2.129875 6 7 8 9 10 6 C 0.000000 7 H 2.569543 0.000000 8 H 3.330267 2.428104 0.000000 9 H 2.109873 3.718478 3.106158 0.000000 10 H 1.074243 2.987209 4.024351 3.048964 0.000000 11 H 1.073801 2.547989 3.715012 2.429778 1.807991 12 H 2.429476 1.807748 3.048421 4.023488 2.220565 13 H 4.098671 4.247849 2.434644 3.710178 4.440565 14 H 3.451909 3.748882 3.050412 4.004935 3.362438 15 H 2.692012 4.425754 4.011682 3.049857 2.538159 16 H 3.373367 4.953774 3.723367 2.434475 3.750342 11 12 13 14 15 11 H 0.000000 12 H 2.988194 0.000000 13 H 4.948611 3.752526 0.000000 14 H 4.427259 2.541894 1.809126 0.000000 15 H 3.746735 3.356708 2.969891 2.177388 0.000000 16 H 4.247876 4.439039 2.539287 2.963460 1.808712 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 -1.074950 1.198259 0.182131 2 6 0 -1.387762 -0.006122 -0.418325 3 6 0 -1.062207 -1.208289 0.178571 4 6 0 1.074514 -1.197835 0.181689 5 6 0 1.386162 0.005223 -0.420268 6 6 0 1.063727 1.208061 0.178549 7 1 0 -1.284683 2.117288 -0.332163 8 1 0 -1.556170 -0.003918 -1.482151 9 1 0 1.549975 0.004713 -1.484905 10 1 0 1.106351 1.278113 1.249658 11 1 0 1.263276 2.127778 -0.338510 12 1 0 -1.114179 1.266233 1.253582 13 1 0 -1.257840 -2.130475 -0.334874 14 1 0 -1.081188 -1.275444 1.249630 15 1 0 1.096142 -1.260023 1.252997 16 1 0 1.281415 -2.120045 -0.327344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473072 3.7649121 2.3902768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0473562451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602719401 A.U. after 12 cycles Convg = 0.3002D-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 0.000232619 0.000263106 -0.001278797 2 6 -0.000377171 0.000239168 0.001165690 3 6 0.001089551 -0.000759297 -0.000481591 4 6 0.001591666 0.000281333 -0.000406545 5 6 -0.000597064 -0.000066316 0.000995539 6 6 0.000411159 -0.000202532 -0.001305552 7 1 -0.000000042 0.000092340 -0.000200067 8 1 -0.000643822 -0.000051684 0.000455551 9 1 -0.000658083 0.000455311 0.000340240 10 1 -0.000400615 -0.000681358 -0.000099723 11 1 -0.000079446 -0.000078721 -0.000238732 12 1 0.000062511 0.000792287 0.000029534 13 1 0.000057289 -0.000377097 0.000138072 14 1 -0.000643804 -0.000706028 0.000340989 15 1 -0.000306082 0.000718089 0.000411215 16 1 0.000261333 0.000081397 0.000134175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591666 RMS 0.000580734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001687730 RMS 0.000488684 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12172 0.00592 0.01036 0.01406 0.01982 Eigenvalues --- 0.02264 0.04100 0.04923 0.05263 0.05796 Eigenvalues --- 0.06266 0.06286 0.06425 0.06583 0.07282 Eigenvalues --- 0.07878 0.08073 0.08275 0.08372 0.08659 Eigenvalues --- 0.09647 0.09928 0.14893 0.14938 0.15445 Eigenvalues --- 0.15900 0.19192 0.27288 0.34432 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34441 0.34449 Eigenvalues --- 0.34455 0.34597 0.35946 0.38365 0.40110 Eigenvalues --- 0.40796 0.471161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R5 R13 1 0.60246 -0.58563 0.16289 -0.16086 0.15614 R10 D4 D3 D42 A1 1 -0.15590 0.13008 0.12731 -0.11808 0.11692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04502 0.16289 0.00194 -0.12172 2 R2 -0.55505 -0.58563 -0.00002 0.00592 3 R3 0.00239 0.00215 -0.00070 0.01036 4 R4 0.00143 0.00038 -0.00004 0.01406 5 R5 -0.05283 -0.16086 0.00000 0.01982 6 R6 -0.00103 -0.00543 0.00001 0.02264 7 R7 0.62786 0.60246 0.00002 0.04100 8 R8 -0.00513 -0.00112 0.00046 0.04923 9 R9 -0.00414 -0.00098 0.00003 0.05263 10 R10 -0.04958 -0.15590 0.00044 0.05796 11 R11 -0.00414 0.00084 0.00022 0.06266 12 R12 -0.00513 0.00043 0.00115 0.06286 13 R13 0.04694 0.15614 0.00009 0.06425 14 R14 -0.00103 -0.00692 -0.00002 0.06583 15 R15 0.00143 0.00029 0.00058 0.07282 16 R16 0.00239 0.00223 0.00013 0.07878 17 A1 0.14255 0.11692 0.00030 0.08073 18 A2 -0.04542 -0.03790 0.00010 0.08275 19 A3 -0.01415 -0.02916 0.00099 0.08372 20 A4 0.02847 0.02432 -0.00016 0.08659 21 A5 -0.02154 0.01633 -0.00047 0.09647 22 A6 -0.02118 -0.01686 -0.00044 0.09928 23 A7 -0.00656 0.00877 -0.00024 0.14893 24 A8 -0.00522 0.00627 -0.00015 0.14938 25 A9 0.00697 -0.01488 -0.00054 0.15445 26 A10 -0.09911 -0.09828 -0.00005 0.15900 27 A11 0.04064 0.01847 0.00015 0.19192 28 A12 0.02585 0.01629 0.00281 0.27288 29 A13 -0.02708 0.03613 0.00051 0.34432 30 A14 -0.03285 -0.00225 -0.00007 0.34436 31 A15 0.01364 -0.00103 0.00003 0.34436 32 A16 -0.08968 -0.08360 0.00041 0.34439 33 A17 -0.00932 -0.00481 0.00001 0.34440 34 A18 -0.02299 0.02813 0.00022 0.34441 35 A19 0.00826 0.01035 0.00068 0.34449 36 A20 0.02816 0.02238 0.00011 0.34455 37 A21 0.02644 -0.00155 -0.00001 0.34597 38 A22 -0.00066 0.01391 -0.00194 0.35946 39 A23 0.00459 -0.01140 -0.00014 0.38365 40 A24 -0.00821 -0.00382 -0.00002 0.40110 41 A25 0.11667 0.11124 -0.00028 0.40796 42 A26 -0.01993 0.00766 0.00000 0.47116 43 A27 0.02834 0.02857 0.000001000.00000 44 A28 -0.00737 -0.03132 0.000001000.00000 45 A29 -0.03616 -0.02854 0.000001000.00000 46 A30 -0.02431 -0.01944 0.000001000.00000 47 D1 0.02185 0.03322 0.000001000.00000 48 D2 0.03453 0.03598 0.000001000.00000 49 D3 0.13547 0.12731 0.000001000.00000 50 D4 0.14815 0.13008 0.000001000.00000 51 D5 -0.03300 -0.04627 0.000001000.00000 52 D6 -0.02031 -0.04350 0.000001000.00000 53 D7 0.00084 -0.00760 0.000001000.00000 54 D8 -0.00677 0.00261 0.000001000.00000 55 D9 0.01902 0.01693 0.000001000.00000 56 D10 -0.01741 -0.02225 0.000001000.00000 57 D11 -0.02501 -0.01204 0.000001000.00000 58 D12 0.00078 0.00227 0.000001000.00000 59 D13 0.00554 -0.01202 0.000001000.00000 60 D14 -0.00207 -0.00181 0.000001000.00000 61 D15 0.02373 0.01251 0.000001000.00000 62 D16 0.09762 0.07828 0.000001000.00000 63 D17 0.18213 0.09390 0.000001000.00000 64 D18 0.00836 0.02270 0.000001000.00000 65 D19 0.08238 0.07992 0.000001000.00000 66 D20 0.16689 0.09554 0.000001000.00000 67 D21 -0.00689 0.02435 0.000001000.00000 68 D22 0.00329 0.00427 0.000001000.00000 69 D23 -0.00515 0.00026 0.000001000.00000 70 D24 0.01722 0.00084 0.000001000.00000 71 D25 -0.00252 0.00095 0.000001000.00000 72 D26 -0.01097 -0.00306 0.000001000.00000 73 D27 0.01141 -0.00248 0.000001000.00000 74 D28 0.00128 0.00336 0.000001000.00000 75 D29 -0.00716 -0.00065 0.000001000.00000 76 D30 0.01521 -0.00008 0.000001000.00000 77 D31 -0.08581 -0.08665 0.000001000.00000 78 D32 -0.07147 -0.08178 0.000001000.00000 79 D33 -0.02434 -0.03480 0.000001000.00000 80 D34 -0.01000 -0.02994 0.000001000.00000 81 D35 -0.16445 -0.10002 0.000001000.00000 82 D36 -0.15011 -0.09515 0.000001000.00000 83 D37 -0.02415 -0.01183 0.000001000.00000 84 D38 0.01932 0.05312 0.000001000.00000 85 D39 -0.12387 -0.11163 0.000001000.00000 86 D40 -0.03581 -0.01827 0.000001000.00000 87 D41 0.00765 0.04668 0.000001000.00000 88 D42 -0.13553 -0.11808 0.000001000.00000 RFO step: Lambda0=3.092866935D-05 Lambda=-1.43293174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00760004 RMS(Int)= 0.00005648 Iteration 2 RMS(Cart)= 0.00005073 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.00117 0.00000 0.00072 0.00072 2.61165 R2 4.04156 -0.00085 0.00000 -0.01215 -0.01214 4.02942 R3 2.02924 0.00018 0.00000 0.00088 0.00088 2.03012 R4 2.03017 0.00011 0.00000 0.00071 0.00071 2.03089 R5 2.60993 -0.00023 0.00000 0.00431 0.00431 2.61423 R6 2.03538 -0.00068 0.00000 -0.00185 -0.00185 2.03353 R7 4.03787 0.00139 0.00000 -0.03281 -0.03282 4.00505 R8 2.02855 0.00028 0.00000 0.00130 0.00130 2.02985 R9 2.02830 0.00056 0.00000 0.00228 0.00228 2.03058 R10 2.60948 -0.00004 0.00000 0.00515 0.00515 2.61464 R11 2.02830 0.00060 0.00000 0.00238 0.00238 2.03068 R12 2.02861 0.00028 0.00000 0.00127 0.00127 2.02988 R13 2.61122 0.00100 0.00000 0.00051 0.00051 2.61173 R14 2.03555 -0.00076 0.00000 -0.00209 -0.00209 2.03345 R15 2.03003 0.00016 0.00000 0.00088 0.00088 2.03091 R16 2.02919 0.00019 0.00000 0.00093 0.00093 2.03012 A1 1.80254 0.00000 0.00000 0.00107 0.00104 1.80357 A2 2.08711 0.00007 0.00000 0.00056 0.00056 2.08768 A3 2.07182 0.00019 0.00000 0.00279 0.00279 2.07461 A4 1.76256 0.00005 0.00000 -0.00182 -0.00180 1.76075 A5 1.60870 -0.00060 0.00000 -0.00589 -0.00588 1.60282 A6 2.00025 0.00001 0.00000 -0.00003 -0.00005 2.00020 A7 2.11480 0.00168 0.00000 0.00774 0.00772 2.12252 A8 2.05202 -0.00068 0.00000 -0.00302 -0.00302 2.04900 A9 2.05500 -0.00096 0.00000 -0.00536 -0.00535 2.04966 A10 1.80502 -0.00052 0.00000 0.00366 0.00362 1.80864 A11 2.09219 -0.00011 0.00000 -0.00493 -0.00500 2.08719 A12 2.07323 0.00001 0.00000 -0.00274 -0.00285 2.07038 A13 1.75905 0.00066 0.00000 0.00959 0.00964 1.76868 A14 1.58733 0.00036 0.00000 0.01303 0.01303 1.60036 A15 2.00460 -0.00013 0.00000 -0.00526 -0.00543 1.99917 A16 1.80217 -0.00029 0.00000 0.00584 0.00580 1.80797 A17 1.59212 0.00016 0.00000 0.00884 0.00885 1.60097 A18 1.75976 0.00046 0.00000 0.00807 0.00811 1.76787 A19 2.07263 -0.00004 0.00000 -0.00301 -0.00309 2.06953 A20 2.09236 -0.00004 0.00000 -0.00375 -0.00383 2.08853 A21 2.00384 -0.00008 0.00000 -0.00464 -0.00475 1.99909 A22 2.11392 0.00169 0.00000 0.00762 0.00759 2.12152 A23 2.05416 -0.00082 0.00000 -0.00399 -0.00397 2.05019 A24 2.05355 -0.00083 0.00000 -0.00380 -0.00379 2.04976 A25 1.80295 -0.00014 0.00000 0.00104 0.00099 1.80394 A26 1.60911 -0.00064 0.00000 -0.00651 -0.00649 1.60262 A27 1.76253 0.00017 0.00000 -0.00110 -0.00109 1.76144 A28 2.07100 0.00027 0.00000 0.00292 0.00291 2.07391 A29 2.08695 0.00007 0.00000 0.00099 0.00100 2.08795 A30 2.00082 -0.00003 0.00000 -0.00066 -0.00067 2.00015 D1 1.13721 -0.00026 0.00000 -0.00999 -0.00999 1.12721 D2 -1.62691 -0.00017 0.00000 -0.00686 -0.00686 -1.63376 D3 3.07534 -0.00017 0.00000 -0.01123 -0.01124 3.06410 D4 0.31123 -0.00007 0.00000 -0.00810 -0.00811 0.30312 D5 -0.60809 0.00038 0.00000 -0.00456 -0.00456 -0.61265 D6 2.91098 0.00048 0.00000 -0.00143 -0.00142 2.90955 D7 -0.00225 0.00004 0.00000 0.00025 0.00025 -0.00201 D8 -2.09925 -0.00003 0.00000 -0.00106 -0.00106 -2.10030 D9 2.16596 0.00013 0.00000 0.00129 0.00128 2.16724 D10 -2.17049 -0.00007 0.00000 -0.00003 -0.00003 -2.17052 D11 2.01571 -0.00014 0.00000 -0.00134 -0.00133 2.01437 D12 -0.00227 0.00002 0.00000 0.00100 0.00100 -0.00127 D13 2.09540 0.00006 0.00000 0.00162 0.00161 2.09701 D14 -0.00160 -0.00001 0.00000 0.00031 0.00031 -0.00129 D15 -2.01957 0.00015 0.00000 0.00265 0.00265 -2.01693 D16 -1.13488 0.00048 0.00000 0.00795 0.00797 -1.12691 D17 -3.07280 0.00007 0.00000 -0.00426 -0.00421 -3.07701 D18 0.58699 0.00060 0.00000 0.02468 0.02465 0.61164 D19 1.62862 0.00045 0.00000 0.00531 0.00532 1.63393 D20 -0.30931 0.00004 0.00000 -0.00690 -0.00686 -0.31617 D21 -2.93270 0.00057 0.00000 0.02204 0.02199 -2.91070 D22 -0.00473 0.00009 0.00000 0.00118 0.00119 -0.00354 D23 2.08890 0.00004 0.00000 0.00150 0.00150 2.09041 D24 -2.17743 0.00005 0.00000 -0.00036 -0.00036 -2.17779 D25 2.16861 0.00004 0.00000 0.00124 0.00122 2.16983 D26 -2.02094 -0.00001 0.00000 0.00156 0.00154 -2.01940 D27 -0.00409 0.00000 0.00000 -0.00030 -0.00032 -0.00441 D28 -2.09808 0.00006 0.00000 -0.00025 -0.00024 -2.09831 D29 -0.00445 0.00001 0.00000 0.00007 0.00008 -0.00437 D30 2.01241 0.00002 0.00000 -0.00179 -0.00178 2.01063 D31 1.14134 -0.00053 0.00000 -0.01042 -0.01045 1.13089 D32 -1.62194 -0.00044 0.00000 -0.00901 -0.00903 -1.63097 D33 -0.58433 -0.00053 0.00000 -0.02339 -0.02337 -0.60770 D34 2.93558 -0.00044 0.00000 -0.02198 -0.02195 2.91363 D35 3.07821 -0.00018 0.00000 0.00199 0.00194 3.08015 D36 0.31494 -0.00009 0.00000 0.00340 0.00336 0.31830 D37 -1.13814 0.00040 0.00000 0.01215 0.01215 -1.12599 D38 0.60762 -0.00035 0.00000 0.00601 0.00601 0.61363 D39 -3.07647 0.00026 0.00000 0.01233 0.01234 -3.06413 D40 1.62526 0.00032 0.00000 0.01070 0.01069 1.63595 D41 -2.91216 -0.00044 0.00000 0.00457 0.00455 -2.90761 D42 -0.31306 0.00017 0.00000 0.01088 0.01088 -0.30218 Item Value Threshold Converged? Maximum Force 0.001688 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.021397 0.001800 NO RMS Displacement 0.007595 0.001200 NO Predicted change in Energy=-5.662495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830037 -0.765346 -2.560045 2 6 0 -0.033590 -1.359157 -1.599289 3 6 0 -0.166876 -1.053342 -0.256721 4 6 0 0.380431 0.991555 -0.153659 5 6 0 0.686442 1.312630 -1.464244 6 6 0 -0.274341 1.290694 -2.457487 7 1 0 -0.651912 -0.972026 -3.599110 8 1 0 0.904590 -1.775755 -1.922164 9 1 0 1.715554 1.231195 -1.767881 10 1 0 -1.278645 1.585432 -2.213546 11 1 0 0.010933 1.475547 -3.476584 12 1 0 -1.851919 -0.536915 -2.318065 13 1 0 0.508475 -1.488887 0.456020 14 1 0 -1.147740 -0.843155 0.128448 15 1 0 -0.585454 1.264321 0.230270 16 1 0 1.161628 0.963325 0.583070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382024 0.000000 3 C 2.414129 1.383393 0.000000 4 C 3.215995 2.790538 2.119379 0.000000 5 C 2.796153 2.770401 2.789997 1.383606 0.000000 6 C 2.132280 2.795742 3.217052 2.413676 1.382069 7 H 1.074291 2.128726 3.378377 4.097866 3.401249 8 H 2.106359 1.076097 2.107989 3.325711 3.129760 9 H 3.330726 3.130152 3.323591 2.108481 1.076057 10 H 2.418154 3.255469 3.468187 2.710785 2.120716 11 H 2.562982 3.400259 4.098098 3.378255 2.128935 12 H 1.074699 2.121094 2.712047 3.464716 3.254704 13 H 3.378132 2.129545 1.074151 2.557479 3.401116 14 H 2.708317 2.119590 1.074536 2.404382 3.247815 15 H 3.459079 3.245685 2.404980 1.074587 2.119300 16 H 4.102950 3.403697 2.556779 1.074167 2.130566 6 7 8 9 10 6 C 0.000000 7 H 2.562374 0.000000 8 H 3.328597 2.425041 0.000000 9 H 2.106841 3.716514 3.118207 0.000000 10 H 1.074711 2.975428 4.018581 3.047840 0.000000 11 H 1.074295 2.538698 3.712925 2.425924 1.808411 12 H 2.418335 1.808429 3.047918 4.019425 2.200892 13 H 4.102121 4.249438 2.427954 3.715054 4.446552 14 H 3.464563 3.762597 3.047427 4.012163 3.376404 15 H 2.705832 4.435066 4.011890 3.047679 2.560442 16 H 3.378485 4.952286 3.720863 2.430136 3.763377 11 12 13 14 15 11 H 0.000000 12 H 2.976976 0.000000 13 H 4.949828 3.764739 0.000000 14 H 4.440175 2.564190 1.807574 0.000000 15 H 3.760460 3.367847 2.971161 2.183572 0.000000 16 H 4.250560 4.443958 2.540885 2.967024 1.807585 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 -1.064754 1.207699 0.180014 2 6 0 -1.385330 0.001713 -0.413971 3 6 0 -1.060985 -1.206425 0.176773 4 6 0 1.058392 -1.207849 0.179565 5 6 0 1.385069 -0.001866 -0.414786 6 6 0 1.067523 1.205809 0.177498 7 1 0 -1.267399 2.125868 -0.339604 8 1 0 -1.559313 0.003505 -1.475908 9 1 0 1.558887 -0.002881 -1.476711 10 1 0 1.103056 1.282726 1.248864 11 1 0 1.271294 2.122838 -0.343699 12 1 0 -1.097835 1.283298 1.251540 13 1 0 -1.272096 -2.123567 -0.340994 14 1 0 -1.094214 -1.280888 1.248211 15 1 0 1.089354 -1.277678 1.251434 16 1 0 1.268775 -2.127710 -0.333690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5307556 3.7905474 2.3921200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1102055180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602768834 A.U. after 11 cycles Convg = 0.5358D-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 0.000262321 -0.002479227 0.000874570 2 6 -0.001197882 -0.000065793 -0.001223740 3 6 -0.000430518 0.000161379 0.000012087 4 6 -0.000402303 0.000051694 -0.000221883 5 6 -0.001071458 0.000812861 -0.000903980 6 6 0.001439512 0.001949500 0.001132661 7 1 -0.000008724 -0.000137182 0.000257578 8 1 0.000214290 -0.000072847 -0.000015372 9 1 0.000228552 -0.000051202 -0.000008935 10 1 0.000096409 -0.000670660 0.000015635 11 1 0.000073156 0.000075764 0.000275419 12 1 0.000412065 0.000484032 0.000111353 13 1 0.000074507 0.000025375 -0.000170538 14 1 0.000013498 -0.000283592 0.000042424 15 1 0.000195655 0.000251618 0.000089197 16 1 0.000100919 -0.000051721 -0.000266478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479227 RMS 0.000670656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001854515 RMS 0.000383065 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13109 0.00595 0.01116 0.01424 0.01983 Eigenvalues --- 0.02267 0.04096 0.05048 0.05279 0.05664 Eigenvalues --- 0.06252 0.06310 0.06433 0.06617 0.07266 Eigenvalues --- 0.07872 0.08048 0.08281 0.08360 0.08667 Eigenvalues --- 0.09784 0.09927 0.14921 0.14945 0.15919 Eigenvalues --- 0.15952 0.19269 0.27288 0.34433 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34446 0.34447 Eigenvalues --- 0.34490 0.34597 0.36064 0.38339 0.40142 Eigenvalues --- 0.40868 0.473211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61789 -0.56952 0.16998 0.16293 -0.16212 R10 D3 D4 D39 D42 1 -0.15589 0.13721 0.13041 -0.12387 -0.12318 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04485 0.16998 -0.00130 -0.13109 2 R2 -0.55783 -0.56952 0.00002 0.00595 3 R3 0.00234 0.00320 -0.00028 0.01116 4 R4 0.00138 0.00183 0.00001 0.01424 5 R5 -0.05272 -0.16212 -0.00001 0.01983 6 R6 -0.00117 -0.00746 -0.00007 0.02267 7 R7 0.62529 0.61789 0.00007 0.04096 8 R8 -0.00517 -0.00145 0.00101 0.05048 9 R9 -0.00414 -0.00220 0.00016 0.05279 10 R10 -0.04951 -0.15589 0.00033 0.05664 11 R11 -0.00414 -0.00031 -0.00001 0.06252 12 R12 -0.00517 0.00031 -0.00005 0.06310 13 R13 0.04674 0.16293 0.00003 0.06433 14 R14 -0.00117 -0.00892 -0.00014 0.06617 15 R15 0.00138 0.00170 0.00000 0.07266 16 R16 0.00234 0.00329 -0.00002 0.07872 17 A1 0.14317 0.10611 -0.00006 0.08048 18 A2 -0.04517 -0.03322 -0.00014 0.08281 19 A3 -0.01340 -0.03128 0.00031 0.08360 20 A4 0.02878 0.02279 0.00003 0.08667 21 A5 -0.02312 0.02436 0.00059 0.09784 22 A6 -0.02091 -0.01594 -0.00011 0.09927 23 A7 -0.00647 0.01163 0.00018 0.14921 24 A8 -0.00516 0.00460 0.00003 0.14945 25 A9 0.00649 -0.01295 -0.00139 0.15919 26 A10 -0.09829 -0.10637 -0.00096 0.15952 27 A11 0.04207 0.02971 0.00017 0.19269 28 A12 0.02773 0.02073 -0.00008 0.27288 29 A13 -0.02793 0.02298 0.00003 0.34433 30 A14 -0.03296 -0.02443 -0.00001 0.34436 31 A15 0.01473 0.00755 0.00001 0.34436 32 A16 -0.08888 -0.09571 -0.00001 0.34440 33 A17 -0.00933 -0.02158 0.00001 0.34440 34 A18 -0.02332 0.01640 -0.00012 0.34446 35 A19 0.00935 0.01549 0.00006 0.34447 36 A20 0.02919 0.03224 -0.00046 0.34490 37 A21 0.02704 0.00610 0.00002 0.34597 38 A22 -0.00067 0.01653 0.00061 0.36064 39 A23 0.00421 -0.01088 0.00000 0.38339 40 A24 -0.00812 -0.00455 -0.00043 0.40142 41 A25 0.11747 0.09939 0.00072 0.40868 42 A26 -0.02153 0.01768 -0.00229 0.47321 43 A27 0.02868 0.02633 0.000001000.00000 44 A28 -0.00673 -0.03316 0.000001000.00000 45 A29 -0.03609 -0.02515 0.000001000.00000 46 A30 -0.02406 -0.01761 0.000001000.00000 47 D1 0.01901 0.05031 0.000001000.00000 48 D2 0.03272 0.04351 0.000001000.00000 49 D3 0.13365 0.13721 0.000001000.00000 50 D4 0.14735 0.13041 0.000001000.00000 51 D5 -0.03485 -0.03185 0.000001000.00000 52 D6 -0.02115 -0.03864 0.000001000.00000 53 D7 0.00082 -0.00696 0.000001000.00000 54 D8 -0.00642 0.00502 0.000001000.00000 55 D9 0.01955 0.01569 0.000001000.00000 56 D10 -0.01789 -0.02172 0.000001000.00000 57 D11 -0.02513 -0.00975 0.000001000.00000 58 D12 0.00084 0.00093 0.000001000.00000 59 D13 0.00519 -0.01382 0.000001000.00000 60 D14 -0.00206 -0.00184 0.000001000.00000 61 D15 0.02391 0.00883 0.000001000.00000 62 D16 0.09886 0.05928 0.000001000.00000 63 D17 0.18282 0.09139 0.000001000.00000 64 D18 0.01063 -0.02598 0.000001000.00000 65 D19 0.08272 0.06973 0.000001000.00000 66 D20 0.16668 0.10184 0.000001000.00000 67 D21 -0.00551 -0.01554 0.000001000.00000 68 D22 0.00323 0.00265 0.000001000.00000 69 D23 -0.00527 -0.00425 0.000001000.00000 70 D24 0.01733 -0.00096 0.000001000.00000 71 D25 -0.00256 0.00187 0.000001000.00000 72 D26 -0.01106 -0.00504 0.000001000.00000 73 D27 0.01154 -0.00174 0.000001000.00000 74 D28 0.00121 0.00681 0.000001000.00000 75 D29 -0.00729 -0.00010 0.000001000.00000 76 D30 0.01532 0.00320 0.000001000.00000 77 D31 -0.08724 -0.06302 0.000001000.00000 78 D32 -0.07203 -0.06502 0.000001000.00000 79 D33 -0.02658 0.01417 0.000001000.00000 80 D34 -0.01137 0.01217 0.000001000.00000 81 D35 -0.16520 -0.09471 0.000001000.00000 82 D36 -0.14999 -0.09671 0.000001000.00000 83 D37 -0.02114 -0.03335 0.000001000.00000 84 D38 0.02133 0.03610 0.000001000.00000 85 D39 -0.12206 -0.12387 0.000001000.00000 86 D40 -0.03379 -0.03266 0.000001000.00000 87 D41 0.00868 0.03679 0.000001000.00000 88 D42 -0.13471 -0.12318 0.000001000.00000 RFO step: Lambda0=1.281473902D-05 Lambda=-6.83333908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483393 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 -0.00174 0.00000 -0.00116 -0.00116 2.61049 R2 4.02942 0.00185 0.00000 0.00047 0.00047 4.02990 R3 2.03012 -0.00022 0.00000 -0.00060 -0.00060 2.02952 R4 2.03089 -0.00026 0.00000 -0.00075 -0.00075 2.03014 R5 2.61423 0.00002 0.00000 -0.00158 -0.00158 2.61265 R6 2.03353 0.00022 0.00000 0.00131 0.00131 2.03484 R7 4.00505 0.00061 0.00000 0.01157 0.01156 4.01661 R8 2.02985 -0.00008 0.00000 -0.00022 -0.00022 2.02963 R9 2.03058 -0.00005 0.00000 -0.00006 -0.00006 2.03052 R10 2.61464 -0.00025 0.00000 -0.00206 -0.00206 2.61258 R11 2.03068 -0.00008 0.00000 -0.00007 -0.00007 2.03060 R12 2.02988 -0.00011 0.00000 -0.00026 -0.00026 2.02962 R13 2.61173 -0.00173 0.00000 -0.00092 -0.00091 2.61082 R14 2.03345 0.00022 0.00000 0.00138 0.00138 2.03484 R15 2.03091 -0.00027 0.00000 -0.00077 -0.00077 2.03014 R16 2.03012 -0.00023 0.00000 -0.00061 -0.00061 2.02951 A1 1.80357 0.00018 0.00000 0.00390 0.00390 1.80747 A2 2.08768 -0.00012 0.00000 -0.00066 -0.00067 2.08701 A3 2.07461 0.00008 0.00000 -0.00038 -0.00037 2.07424 A4 1.76075 0.00017 0.00000 0.00255 0.00255 1.76330 A5 1.60282 -0.00052 0.00000 -0.00525 -0.00524 1.59758 A6 2.00020 0.00012 0.00000 0.00024 0.00024 2.00044 A7 2.12252 -0.00042 0.00000 -0.00433 -0.00432 2.11820 A8 2.04900 0.00017 0.00000 0.00223 0.00222 2.05122 A9 2.04966 0.00018 0.00000 0.00071 0.00070 2.05036 A10 1.80864 0.00024 0.00000 0.00152 0.00152 1.81016 A11 2.08719 -0.00019 0.00000 -0.00325 -0.00325 2.08394 A12 2.07038 0.00004 0.00000 0.00136 0.00134 2.07173 A13 1.76868 0.00001 0.00000 -0.00093 -0.00093 1.76775 A14 1.60036 -0.00002 0.00000 0.00601 0.00600 1.60636 A15 1.99917 0.00004 0.00000 -0.00135 -0.00136 1.99781 A16 1.80797 0.00033 0.00000 0.00265 0.00265 1.81062 A17 1.60097 -0.00005 0.00000 0.00586 0.00585 1.60682 A18 1.76787 0.00000 0.00000 -0.00074 -0.00074 1.76713 A19 2.06953 0.00002 0.00000 0.00110 0.00108 2.07061 A20 2.08853 -0.00023 0.00000 -0.00369 -0.00369 2.08485 A21 1.99909 0.00006 0.00000 -0.00128 -0.00129 1.99780 A22 2.12152 -0.00040 0.00000 -0.00342 -0.00343 2.11809 A23 2.05019 0.00017 0.00000 0.00042 0.00042 2.05061 A24 2.04976 0.00016 0.00000 0.00163 0.00163 2.05139 A25 1.80394 0.00019 0.00000 0.00449 0.00449 1.80844 A26 1.60262 -0.00054 0.00000 -0.00618 -0.00617 1.59645 A27 1.76144 0.00015 0.00000 0.00246 0.00245 1.76389 A28 2.07391 0.00010 0.00000 -0.00010 -0.00010 2.07381 A29 2.08795 -0.00012 0.00000 -0.00062 -0.00063 2.08732 A30 2.00015 0.00012 0.00000 0.00011 0.00011 2.00026 D1 1.12721 -0.00030 0.00000 -0.00278 -0.00277 1.12444 D2 -1.63376 -0.00014 0.00000 0.00111 0.00111 -1.63265 D3 3.06410 -0.00001 0.00000 0.00281 0.00281 3.06692 D4 0.30312 0.00014 0.00000 0.00670 0.00670 0.30982 D5 -0.61265 0.00019 0.00000 0.00126 0.00126 -0.61140 D6 2.90955 0.00034 0.00000 0.00514 0.00514 2.91470 D7 -0.00201 0.00000 0.00000 -0.00039 -0.00039 -0.00240 D8 -2.10030 0.00002 0.00000 0.00074 0.00075 -2.09956 D9 2.16724 0.00000 0.00000 0.00173 0.00174 2.16898 D10 -2.17052 -0.00001 0.00000 -0.00227 -0.00228 -2.17279 D11 2.01437 0.00001 0.00000 -0.00113 -0.00114 2.01323 D12 -0.00127 -0.00001 0.00000 -0.00015 -0.00014 -0.00142 D13 2.09701 -0.00003 0.00000 -0.00164 -0.00165 2.09537 D14 -0.00129 -0.00002 0.00000 -0.00051 -0.00051 -0.00179 D15 -2.01693 -0.00003 0.00000 0.00048 0.00049 -2.01644 D16 -1.12691 0.00022 0.00000 0.00319 0.00319 -1.12372 D17 -3.07701 0.00013 0.00000 0.00486 0.00486 -3.07215 D18 0.61164 0.00035 0.00000 0.01169 0.01169 0.62333 D19 1.63393 0.00007 0.00000 -0.00039 -0.00038 1.63355 D20 -0.31617 -0.00002 0.00000 0.00129 0.00129 -0.31488 D21 -2.91070 0.00019 0.00000 0.00812 0.00812 -2.90258 D22 -0.00354 0.00002 0.00000 0.00174 0.00174 -0.00180 D23 2.09041 0.00008 0.00000 0.00508 0.00509 2.09550 D24 -2.17779 0.00014 0.00000 0.00505 0.00506 -2.17273 D25 2.16983 -0.00009 0.00000 -0.00164 -0.00164 2.16819 D26 -2.01940 -0.00002 0.00000 0.00171 0.00171 -2.01769 D27 -0.00441 0.00003 0.00000 0.00168 0.00168 -0.00273 D28 -2.09831 -0.00006 0.00000 -0.00173 -0.00174 -2.10005 D29 -0.00437 0.00001 0.00000 0.00162 0.00162 -0.00275 D30 2.01063 0.00006 0.00000 0.00159 0.00158 2.01221 D31 1.13089 -0.00026 0.00000 -0.00669 -0.00669 1.12420 D32 -1.63097 -0.00009 0.00000 -0.00304 -0.00304 -1.63401 D33 -0.60770 -0.00040 0.00000 -0.01559 -0.01559 -0.62329 D34 2.91363 -0.00023 0.00000 -0.01194 -0.01195 2.90169 D35 3.08015 -0.00013 0.00000 -0.00753 -0.00753 3.07262 D36 0.31830 0.00003 0.00000 -0.00388 -0.00389 0.31441 D37 -1.12599 0.00028 0.00000 0.00498 0.00498 -1.12101 D38 0.61363 -0.00021 0.00000 0.00029 0.00029 0.61392 D39 -3.06413 0.00002 0.00000 -0.00093 -0.00093 -3.06505 D40 1.63595 0.00012 0.00000 0.00108 0.00108 1.63703 D41 -2.90761 -0.00037 0.00000 -0.00361 -0.00361 -2.91122 D42 -0.30218 -0.00014 0.00000 -0.00482 -0.00483 -0.30701 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.017623 0.001800 NO RMS Displacement 0.004833 0.001200 NO Predicted change in Energy=-2.783383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828774 -0.766050 -2.558957 2 6 0 -0.034798 -1.364331 -1.599813 3 6 0 -0.170155 -1.055803 -0.258936 4 6 0 0.380134 0.994623 -0.155590 5 6 0 0.687647 1.318456 -1.463994 6 6 0 -0.273092 1.290257 -2.456446 7 1 0 -0.653419 -0.974737 -3.597764 8 1 0 0.904017 -1.782530 -1.921084 9 1 0 1.718151 1.240284 -1.766361 10 1 0 -1.278758 1.578416 -2.212054 11 1 0 0.010881 1.478027 -3.475032 12 1 0 -1.848688 -0.532413 -2.315408 13 1 0 0.505966 -1.491015 0.453105 14 1 0 -1.151909 -0.851380 0.126986 15 1 0 -0.582722 1.273646 0.231331 16 1 0 1.163061 0.964666 0.579030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381409 0.000000 3 C 2.409944 1.382556 0.000000 4 C 3.215214 2.796894 2.125499 0.000000 5 C 2.800650 2.781675 2.797337 1.382517 0.000000 6 C 2.132531 2.799542 3.216153 2.409988 1.381585 7 H 1.073974 2.127506 3.374595 4.098192 3.407369 8 H 2.107766 1.076791 2.108249 3.332267 3.141952 9 H 3.337725 3.143976 3.333173 2.108370 1.076789 10 H 2.412332 3.253003 3.461616 2.705880 2.119888 11 H 2.565170 3.405515 4.098334 3.374718 2.127851 12 H 1.074303 2.119990 2.705640 3.458945 3.253247 13 H 3.373369 2.126723 1.074035 2.562175 3.406083 14 H 2.706655 2.119644 1.074507 2.415519 3.259351 15 H 3.465055 3.257642 2.415970 1.074548 2.118955 16 H 4.099968 3.406824 2.561630 1.074029 2.127235 6 7 8 9 10 6 C 0.000000 7 H 2.564654 0.000000 8 H 3.333799 2.426807 0.000000 9 H 2.108024 3.726217 3.134351 0.000000 10 H 1.074303 2.971503 4.018100 3.048679 0.000000 11 H 1.073972 2.544093 3.720710 2.427107 1.807861 12 H 2.413403 1.807971 3.048880 4.020727 2.188858 13 H 4.099743 4.245028 2.424912 3.722286 4.439563 14 H 3.468868 3.759983 3.047698 4.024557 3.375071 15 H 2.705603 4.440968 4.022872 3.047278 2.558804 16 H 3.373820 4.950403 3.723541 2.425891 3.758899 11 12 13 14 15 11 H 0.000000 12 H 2.973986 0.000000 13 H 4.948796 3.758720 0.000000 14 H 4.444406 2.559790 1.806665 0.000000 15 H 3.759157 3.369035 2.979560 2.202407 0.000000 16 H 4.245760 4.437302 2.545191 2.976819 1.806689 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 -1.065514 1.205458 0.179427 2 6 0 -1.390513 0.001406 -0.414650 3 6 0 -1.063897 -1.204484 0.177475 4 6 0 1.061601 -1.205554 0.179487 5 6 0 1.391161 -0.001232 -0.414106 6 6 0 1.067015 1.204427 0.177579 7 1 0 -1.270989 2.124151 -0.337492 8 1 0 -1.565498 0.001915 -1.477128 9 1 0 1.568849 -0.002705 -1.476132 10 1 0 1.095537 1.279821 1.248853 11 1 0 1.273101 2.122081 -0.340936 12 1 0 -1.093319 1.278957 1.250853 13 1 0 -1.274039 -2.120874 -0.341777 14 1 0 -1.103156 -1.280814 1.248548 15 1 0 1.099249 -1.278980 1.250862 16 1 0 1.271146 -2.123677 -0.336923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422826 3.7727754 2.3882066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0356449372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602773681 A.U. after 11 cycles Convg = 0.3757D-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 0.000078599 -0.002222530 -0.000269042 2 6 -0.000194260 0.001281545 -0.001179764 3 6 0.000149891 -0.000341511 0.001249392 4 6 0.000141835 0.000200346 0.001293398 5 6 -0.000668303 -0.000907149 -0.001457120 6 6 0.001103059 0.001960918 0.000103515 7 1 -0.000028014 0.000039458 -0.000089427 8 1 -0.000359612 0.000069981 0.000022216 9 1 -0.000347753 0.000016410 0.000015457 10 1 -0.000035022 -0.000259749 0.000088184 11 1 -0.000000671 0.000023637 -0.000069008 12 1 0.000105903 0.000193199 0.000128032 13 1 0.000111426 0.000133876 0.000181771 14 1 0.000072383 0.000516628 -0.000072949 15 1 -0.000189657 -0.000559629 -0.000057633 16 1 0.000060196 -0.000145430 0.000112978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222530 RMS 0.000663526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001212367 RMS 0.000328075 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12705 0.00570 0.01221 0.01790 0.02018 Eigenvalues --- 0.02746 0.04091 0.04189 0.05277 0.05957 Eigenvalues --- 0.06247 0.06437 0.06615 0.06872 0.07274 Eigenvalues --- 0.07871 0.08100 0.08300 0.08387 0.08675 Eigenvalues --- 0.09843 0.10015 0.14902 0.14917 0.15986 Eigenvalues --- 0.16572 0.19272 0.27993 0.34432 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34441 0.34452 Eigenvalues --- 0.34506 0.34598 0.36451 0.38404 0.40468 Eigenvalues --- 0.41162 0.473451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R5 R13 1 0.60953 -0.53582 0.16583 -0.16031 0.15770 R10 D33 D39 D3 D18 1 -0.15462 0.13585 -0.13221 0.13197 -0.12242 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04486 0.16583 -0.00139 -0.12705 2 R2 -0.55649 -0.53582 0.00000 0.00570 3 R3 0.00237 0.00376 0.00011 0.01221 4 R4 0.00140 0.00338 0.00024 0.01790 5 R5 -0.05261 -0.16031 -0.00012 0.02018 6 R6 -0.00107 -0.01057 0.00054 0.02746 7 R7 0.62685 0.60953 0.00014 0.04091 8 R8 -0.00512 -0.00235 -0.00029 0.04189 9 R9 -0.00409 -0.00392 0.00000 0.05277 10 R10 -0.04953 -0.15462 -0.00023 0.05957 11 R11 -0.00409 -0.00218 -0.00001 0.06247 12 R12 -0.00512 -0.00052 0.00002 0.06437 13 R13 0.04681 0.15770 -0.00012 0.06615 14 R14 -0.00107 -0.01221 0.00059 0.06872 15 R15 0.00140 0.00319 0.00027 0.07274 16 R16 0.00237 0.00386 0.00005 0.07871 17 A1 0.14288 0.08397 -0.00030 0.08100 18 A2 -0.04563 -0.03309 -0.00010 0.08300 19 A3 -0.01327 -0.02932 0.00028 0.08387 20 A4 0.02867 0.00896 -0.00002 0.08675 21 A5 -0.02261 0.05808 0.00003 0.09843 22 A6 -0.02088 -0.01583 -0.00026 0.10015 23 A7 -0.00650 0.02330 -0.00004 0.14902 24 A8 -0.00508 -0.00243 0.00002 0.14917 25 A9 0.00652 -0.00892 -0.00005 0.15986 26 A10 -0.09882 -0.11850 -0.00051 0.16572 27 A11 0.04197 0.05349 -0.00004 0.19272 28 A12 0.02844 0.01607 0.00141 0.27993 29 A13 -0.02790 0.01919 0.00009 0.34432 30 A14 -0.03218 -0.07575 0.00000 0.34436 31 A15 0.01503 0.02353 0.00002 0.34436 32 A16 -0.08944 -0.11652 0.00004 0.34440 33 A17 -0.00850 -0.06724 -0.00003 0.34440 34 A18 -0.02342 0.01263 -0.00001 0.34441 35 A19 0.00997 0.01162 -0.00009 0.34452 36 A20 0.02928 0.05777 0.00009 0.34506 37 A21 0.02721 0.02148 -0.00003 0.34598 38 A22 -0.00063 0.02235 -0.00084 0.36451 39 A23 0.00417 -0.00630 0.00028 0.38404 40 A24 -0.00803 -0.00732 -0.00083 0.40468 41 A25 0.11711 0.07292 0.00160 0.41162 42 A26 -0.02119 0.05761 0.00003 0.47345 43 A27 0.02861 0.01240 0.000001000.00000 44 A28 -0.00647 -0.03291 0.000001000.00000 45 A29 -0.03653 -0.02536 0.000001000.00000 46 A30 -0.02401 -0.01602 0.000001000.00000 47 D1 0.02028 0.07764 0.000001000.00000 48 D2 0.03355 0.04510 0.000001000.00000 49 D3 0.13456 0.13197 0.000001000.00000 50 D4 0.14783 0.09943 0.000001000.00000 51 D5 -0.03387 -0.03188 0.000001000.00000 52 D6 -0.02061 -0.06442 0.000001000.00000 53 D7 0.00090 -0.00481 0.000001000.00000 54 D8 -0.00606 0.00009 0.000001000.00000 55 D9 0.01995 0.00184 0.000001000.00000 56 D10 -0.01821 -0.00576 0.000001000.00000 57 D11 -0.02517 -0.00086 0.000001000.00000 58 D12 0.00085 0.00090 0.000001000.00000 59 D13 0.00488 -0.00389 0.000001000.00000 60 D14 -0.00208 0.00101 0.000001000.00000 61 D15 0.02393 0.00277 0.000001000.00000 62 D16 0.09807 0.03332 0.000001000.00000 63 D17 0.18192 0.06671 0.000001000.00000 64 D18 0.01031 -0.12242 0.000001000.00000 65 D19 0.08237 0.06721 0.000001000.00000 66 D20 0.16622 0.10060 0.000001000.00000 67 D21 -0.00538 -0.08853 0.000001000.00000 68 D22 0.00332 -0.01087 0.000001000.00000 69 D23 -0.00527 -0.04056 0.000001000.00000 70 D24 0.01755 -0.03274 0.000001000.00000 71 D25 -0.00260 0.00826 0.000001000.00000 72 D26 -0.01119 -0.02143 0.000001000.00000 73 D27 0.01163 -0.01361 0.000001000.00000 74 D28 0.00146 0.01701 0.000001000.00000 75 D29 -0.00714 -0.01268 0.000001000.00000 76 D30 0.01568 -0.00485 0.000001000.00000 77 D31 -0.08647 -0.00992 0.000001000.00000 78 D32 -0.07168 -0.03346 0.000001000.00000 79 D33 -0.02628 0.13585 0.000001000.00000 80 D34 -0.01149 0.11231 0.000001000.00000 81 D35 -0.16443 -0.04811 0.000001000.00000 82 D36 -0.14965 -0.07165 0.000001000.00000 83 D37 -0.02219 -0.07759 0.000001000.00000 84 D38 0.02043 0.02348 0.000001000.00000 85 D39 -0.12279 -0.13221 0.000001000.00000 86 D40 -0.03442 -0.05382 0.000001000.00000 87 D41 0.00820 0.04725 0.000001000.00000 88 D42 -0.13502 -0.10844 0.000001000.00000 RFO step: Lambda0=1.514881325D-05 Lambda=-4.72699120D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246107 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00054 0.00000 0.00046 0.00046 2.61094 R2 4.02990 0.00109 0.00000 0.00446 0.00446 4.03436 R3 2.02952 0.00007 0.00000 0.00008 0.00008 2.02960 R4 2.03014 -0.00003 0.00000 0.00006 0.00006 2.03020 R5 2.61265 0.00117 0.00000 -0.00028 -0.00028 2.61237 R6 2.03484 -0.00035 0.00000 -0.00050 -0.00050 2.03434 R7 4.01661 -0.00076 0.00000 0.00774 0.00774 4.02435 R8 2.02963 0.00014 0.00000 -0.00004 -0.00004 2.02960 R9 2.03052 0.00001 0.00000 -0.00026 -0.00026 2.03027 R10 2.61258 0.00121 0.00000 -0.00020 -0.00020 2.61238 R11 2.03060 0.00000 0.00000 -0.00026 -0.00026 2.03034 R12 2.02962 0.00013 0.00000 -0.00002 -0.00002 2.02960 R13 2.61082 -0.00061 0.00000 0.00027 0.00027 2.61109 R14 2.03484 -0.00034 0.00000 -0.00050 -0.00050 2.03434 R15 2.03014 -0.00002 0.00000 0.00006 0.00006 2.03020 R16 2.02951 0.00007 0.00000 0.00008 0.00008 2.02959 A1 1.80747 -0.00036 0.00000 -0.00267 -0.00267 1.80480 A2 2.08701 0.00015 0.00000 0.00108 0.00108 2.08808 A3 2.07424 -0.00002 0.00000 -0.00031 -0.00031 2.07393 A4 1.76330 0.00017 0.00000 -0.00044 -0.00044 1.76286 A5 1.59758 -0.00007 0.00000 0.00077 0.00077 1.59835 A6 2.00044 0.00001 0.00000 0.00048 0.00048 2.00092 A7 2.11820 0.00092 0.00000 0.00203 0.00203 2.12023 A8 2.05122 -0.00047 0.00000 -0.00057 -0.00057 2.05065 A9 2.05036 -0.00036 0.00000 0.00017 0.00016 2.05052 A10 1.81016 -0.00015 0.00000 -0.00313 -0.00313 1.80703 A11 2.08394 0.00015 0.00000 0.00292 0.00291 2.08684 A12 2.07173 0.00007 0.00000 0.00061 0.00059 2.07231 A13 1.76775 -0.00006 0.00000 -0.00204 -0.00203 1.76572 A14 1.60636 -0.00025 0.00000 -0.00548 -0.00548 1.60088 A15 1.99781 0.00003 0.00000 0.00204 0.00202 1.99983 A16 1.81062 -0.00015 0.00000 -0.00393 -0.00393 1.80669 A17 1.60682 -0.00028 0.00000 -0.00497 -0.00497 1.60184 A18 1.76713 -0.00005 0.00000 -0.00197 -0.00196 1.76517 A19 2.07061 0.00012 0.00000 0.00098 0.00095 2.07156 A20 2.08485 0.00011 0.00000 0.00274 0.00273 2.08757 A21 1.99780 0.00002 0.00000 0.00201 0.00199 1.99980 A22 2.11809 0.00089 0.00000 0.00182 0.00181 2.11990 A23 2.05061 -0.00035 0.00000 0.00006 0.00006 2.05067 A24 2.05139 -0.00045 0.00000 -0.00045 -0.00045 2.05093 A25 1.80844 -0.00035 0.00000 -0.00321 -0.00321 1.80523 A26 1.59645 -0.00008 0.00000 0.00141 0.00141 1.59786 A27 1.76389 0.00018 0.00000 -0.00063 -0.00063 1.76326 A28 2.07381 0.00002 0.00000 -0.00020 -0.00020 2.07361 A29 2.08732 0.00009 0.00000 0.00091 0.00090 2.08822 A30 2.00026 0.00002 0.00000 0.00064 0.00064 2.00090 D1 1.12444 -0.00005 0.00000 0.00497 0.00497 1.12942 D2 -1.63265 -0.00021 0.00000 0.00024 0.00024 -1.63241 D3 3.06692 -0.00002 0.00000 0.00307 0.00307 3.06998 D4 0.30982 -0.00017 0.00000 -0.00167 -0.00167 0.30815 D5 -0.61140 0.00025 0.00000 0.00576 0.00576 -0.60564 D6 2.91470 0.00009 0.00000 0.00102 0.00102 2.91572 D7 -0.00240 0.00003 0.00000 0.00048 0.00048 -0.00192 D8 -2.09956 0.00010 0.00000 0.00083 0.00083 -2.09873 D9 2.16898 0.00008 0.00000 -0.00008 -0.00008 2.16890 D10 -2.17279 -0.00006 0.00000 0.00055 0.00055 -2.17225 D11 2.01323 0.00000 0.00000 0.00089 0.00089 2.01413 D12 -0.00142 -0.00002 0.00000 -0.00001 -0.00001 -0.00143 D13 2.09537 -0.00007 0.00000 -0.00007 -0.00007 2.09530 D14 -0.00179 -0.00001 0.00000 0.00028 0.00028 -0.00152 D15 -2.01644 -0.00003 0.00000 -0.00063 -0.00063 -2.01707 D16 -1.12372 -0.00005 0.00000 -0.00467 -0.00467 -1.12840 D17 -3.07215 0.00006 0.00000 -0.00135 -0.00134 -3.07349 D18 0.62333 -0.00042 0.00000 -0.01287 -0.01288 0.61045 D19 1.63355 0.00008 0.00000 -0.00009 -0.00009 1.63346 D20 -0.31488 0.00020 0.00000 0.00323 0.00324 -0.31164 D21 -2.90258 -0.00028 0.00000 -0.00829 -0.00829 -2.91088 D22 -0.00180 -0.00001 0.00000 -0.00053 -0.00052 -0.00233 D23 2.09550 0.00000 0.00000 -0.00173 -0.00172 2.09378 D24 -2.17273 -0.00005 0.00000 -0.00111 -0.00110 -2.17383 D25 2.16819 0.00006 0.00000 0.00055 0.00055 2.16874 D26 -2.01769 0.00007 0.00000 -0.00066 -0.00065 -2.01834 D27 -0.00273 0.00002 0.00000 -0.00003 -0.00003 -0.00276 D28 -2.10005 0.00002 0.00000 0.00107 0.00107 -2.09898 D29 -0.00275 0.00003 0.00000 -0.00013 -0.00013 -0.00288 D30 2.01221 -0.00002 0.00000 0.00049 0.00049 2.01270 D31 1.12420 0.00009 0.00000 0.00640 0.00640 1.13060 D32 -1.63401 -0.00006 0.00000 0.00238 0.00238 -1.63163 D33 -0.62329 0.00047 0.00000 0.01433 0.01434 -0.60895 D34 2.90169 0.00033 0.00000 0.01031 0.01031 2.91200 D35 3.07262 -0.00002 0.00000 0.00251 0.00251 3.07513 D36 0.31441 -0.00017 0.00000 -0.00151 -0.00152 0.31289 D37 -1.12101 0.00001 0.00000 -0.00670 -0.00670 -1.12771 D38 0.61392 -0.00028 0.00000 -0.00701 -0.00701 0.60691 D39 -3.06505 -0.00002 0.00000 -0.00409 -0.00409 -3.06914 D40 1.63703 0.00018 0.00000 -0.00256 -0.00257 1.63447 D41 -2.91122 -0.00012 0.00000 -0.00287 -0.00287 -2.91410 D42 -0.30701 0.00015 0.00000 0.00005 0.00005 -0.30696 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.012610 0.001800 NO RMS Displacement 0.002461 0.001200 NO Predicted change in Energy=-1.607224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829282 -0.766967 -2.559634 2 6 0 -0.033214 -1.362117 -1.599931 3 6 0 -0.170059 -1.057782 -0.258400 4 6 0 0.380682 0.996751 -0.154704 5 6 0 0.687749 1.315433 -1.464368 6 6 0 -0.273428 1.291719 -2.456714 7 1 0 -0.654013 -0.974953 -3.598641 8 1 0 0.905969 -1.778435 -1.921675 9 1 0 1.717486 1.233611 -1.767447 10 1 0 -1.278495 1.580953 -2.210986 11 1 0 0.010105 1.479135 -3.475530 12 1 0 -1.849271 -0.534480 -2.315155 13 1 0 0.506183 -1.490684 0.454906 14 1 0 -1.151020 -0.847726 0.126131 15 1 0 -0.584340 1.270584 0.230142 16 1 0 1.162487 0.965074 0.581019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381650 0.000000 3 C 2.411395 1.382408 0.000000 4 C 3.218447 2.797186 2.129595 0.000000 5 C 2.799532 2.776227 2.796845 1.382413 0.000000 6 C 2.134889 2.799040 3.219227 2.411247 1.381729 7 H 1.074018 2.128411 3.376135 4.101087 3.406070 8 H 2.107405 1.076524 2.108000 3.331632 3.135086 9 H 3.334052 3.135413 3.330246 2.108101 1.076527 10 H 2.415798 3.253579 3.464700 2.706003 2.119919 11 H 2.566790 3.404771 4.101017 3.376078 2.128562 12 H 1.074335 2.120045 2.706259 3.461922 3.253074 13 H 3.375601 2.128340 1.074017 2.564120 3.404537 14 H 2.706172 2.119759 1.074371 2.413934 3.254230 15 H 3.463302 3.253309 2.414869 1.074411 2.119336 16 H 4.102537 3.406180 2.563640 1.074017 2.128787 6 7 8 9 10 6 C 0.000000 7 H 2.566446 0.000000 8 H 3.332130 2.427210 0.000000 9 H 2.107654 3.722235 3.123262 0.000000 10 H 1.074336 2.974596 4.017596 3.048488 0.000000 11 H 1.074013 2.545340 3.718710 2.427546 1.808295 12 H 2.416262 1.808312 3.048540 4.018443 2.193558 13 H 4.102083 4.247738 2.427090 3.718587 4.441510 14 H 3.466767 3.759938 3.048104 4.018200 3.372958 15 H 2.704867 4.439242 4.018439 3.047972 2.556812 16 H 3.375851 4.953074 3.722381 2.428051 3.759387 11 12 13 14 15 11 H 0.000000 12 H 2.976306 0.000000 13 H 4.951186 3.759751 0.000000 14 H 4.442348 2.558428 1.807709 0.000000 15 H 3.758838 3.367023 2.977307 2.195263 0.000000 16 H 4.248274 4.439276 2.545071 2.974136 1.807721 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 -1.066970 1.205816 0.179814 2 6 0 -1.388129 0.000849 -0.415056 3 6 0 -1.065299 -1.205577 0.177706 4 6 0 1.064296 -1.205844 0.179716 5 6 0 1.388098 -0.000778 -0.415291 6 6 0 1.067918 1.205400 0.177833 7 1 0 -1.272288 2.124671 -0.336970 8 1 0 -1.561551 0.001743 -1.477520 9 1 0 1.561709 -0.001871 -1.477726 10 1 0 1.097998 1.279627 1.249179 11 1 0 1.273049 2.123360 -0.340601 12 1 0 -1.095559 1.278431 1.251311 13 1 0 -1.272950 -2.123066 -0.340567 14 1 0 -1.098632 -1.279994 1.248978 15 1 0 1.096628 -1.277183 1.251268 16 1 0 1.272116 -2.124912 -0.335683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373698 3.7735077 2.3877783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0058617693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602792155 A.U. after 10 cycles Convg = 0.5499D-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 0.000227904 -0.001438223 0.000085385 2 6 -0.000577723 0.000443190 -0.000577245 3 6 0.000108432 -0.000142186 0.000342697 4 6 0.000149426 0.000079457 0.000301945 5 6 -0.000685985 -0.000032901 -0.000613790 6 6 0.000886946 0.001133356 0.000280954 7 1 0.000021960 -0.000009737 0.000025030 8 1 -0.000176314 -0.000034160 0.000029221 9 1 -0.000143902 0.000097452 0.000032292 10 1 -0.000017407 -0.000198652 0.000017298 11 1 0.000038526 0.000005355 0.000030967 12 1 0.000087118 0.000159186 0.000054235 13 1 0.000053328 0.000023780 0.000005245 14 1 0.000003778 0.000107544 0.000002930 15 1 -0.000037646 -0.000143359 0.000025544 16 1 0.000061559 -0.000050100 -0.000042706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438223 RMS 0.000366531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928611 RMS 0.000179626 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10235 0.00585 0.01293 0.01554 0.01959 Eigenvalues --- 0.02210 0.03476 0.04100 0.05269 0.05959 Eigenvalues --- 0.06261 0.06428 0.06560 0.06793 0.07251 Eigenvalues --- 0.07871 0.07995 0.08292 0.08371 0.08673 Eigenvalues --- 0.09791 0.10029 0.14926 0.14942 0.15925 Eigenvalues --- 0.16328 0.19249 0.28087 0.34421 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34452 Eigenvalues --- 0.34515 0.34598 0.36630 0.38390 0.40394 Eigenvalues --- 0.40827 0.470191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.57814 -0.56890 -0.16096 -0.15176 0.14990 R10 D6 D41 A10 D5 1 0.14460 0.12368 -0.11306 0.11114 0.10914 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04491 -0.16096 0.00085 -0.10235 2 R2 -0.55615 0.57814 0.00006 0.00585 3 R3 0.00238 -0.00513 -0.00011 0.01293 4 R4 0.00141 -0.00431 0.00029 0.01554 5 R5 -0.05265 0.14990 -0.00007 0.01959 6 R6 -0.00109 0.01499 0.00016 0.02210 7 R7 0.62724 -0.56890 -0.00024 0.03476 8 R8 -0.00511 -0.00013 0.00002 0.04100 9 R9 -0.00409 0.00167 0.00001 0.05269 10 R10 -0.04952 0.14460 0.00002 0.05959 11 R11 -0.00409 -0.00001 0.00000 0.06261 12 R12 -0.00511 -0.00175 0.00000 0.06428 13 R13 0.04684 -0.15176 -0.00007 0.06560 14 R14 -0.00109 0.01689 -0.00013 0.06793 15 R15 0.00141 -0.00431 0.00005 0.07251 16 R16 0.00238 -0.00524 -0.00002 0.07871 17 A1 0.14271 -0.09544 -0.00012 0.07995 18 A2 -0.04535 0.04835 -0.00001 0.08292 19 A3 -0.01316 0.02816 0.00001 0.08371 20 A4 0.02862 -0.01066 0.00000 0.08673 21 A5 -0.02251 -0.09323 -0.00009 0.09791 22 A6 -0.02080 0.02529 -0.00001 0.10029 23 A7 -0.00641 -0.04177 0.00002 0.14926 24 A8 -0.00511 0.01486 0.00001 0.14942 25 A9 0.00661 0.02031 -0.00011 0.15925 26 A10 -0.09896 0.11114 0.00032 0.16328 27 A11 0.04156 -0.04713 0.00006 0.19249 28 A12 0.02758 -0.00459 0.00072 0.28087 29 A13 -0.02771 -0.04592 0.00007 0.34421 30 A14 -0.03228 0.06157 0.00000 0.34436 31 A15 0.01459 -0.01416 0.00000 0.34436 32 A16 -0.08957 0.10448 -0.00001 0.34438 33 A17 -0.00868 0.06047 0.00000 0.34440 34 A18 -0.02334 -0.03785 0.00000 0.34441 35 A19 0.00937 0.00157 0.00000 0.34452 36 A20 0.02889 -0.05543 -0.00002 0.34515 37 A21 0.02693 -0.01152 0.00000 0.34598 38 A22 -0.00053 -0.03565 -0.00035 0.36630 39 A23 0.00426 0.01381 0.00009 0.38390 40 A24 -0.00810 0.01713 -0.00051 0.40394 41 A25 0.11690 -0.08487 0.00061 0.40827 42 A26 -0.02102 -0.09097 -0.00069 0.47019 43 A27 0.02857 -0.01847 0.000001000.00000 44 A28 -0.00643 0.03412 0.000001000.00000 45 A29 -0.03621 0.03864 0.000001000.00000 46 A30 -0.02395 0.02689 0.000001000.00000 47 D1 0.02055 -0.04936 0.000001000.00000 48 D2 0.03358 -0.03481 0.000001000.00000 49 D3 0.13486 -0.10666 0.000001000.00000 50 D4 0.14789 -0.09212 0.000001000.00000 51 D5 -0.03356 0.10914 0.000001000.00000 52 D6 -0.02053 0.12368 0.000001000.00000 53 D7 0.00091 0.00788 0.000001000.00000 54 D8 -0.00612 0.01330 0.000001000.00000 55 D9 0.01975 0.00879 0.000001000.00000 56 D10 -0.01801 -0.00291 0.000001000.00000 57 D11 -0.02504 0.00251 0.000001000.00000 58 D12 0.00083 -0.00200 0.000001000.00000 59 D13 0.00495 -0.00623 0.000001000.00000 60 D14 -0.00208 -0.00081 0.000001000.00000 61 D15 0.02379 -0.00533 0.000001000.00000 62 D16 0.09776 -0.06922 0.000001000.00000 63 D17 0.18197 -0.06755 0.000001000.00000 64 D18 0.00960 0.06879 0.000001000.00000 65 D19 0.08229 -0.08490 0.000001000.00000 66 D20 0.16650 -0.08323 0.000001000.00000 67 D21 -0.00587 0.05312 0.000001000.00000 68 D22 0.00331 0.01931 0.000001000.00000 69 D23 -0.00518 0.05714 0.000001000.00000 70 D24 0.01747 0.05454 0.000001000.00000 71 D25 -0.00258 -0.00746 0.000001000.00000 72 D26 -0.01107 0.03037 0.000001000.00000 73 D27 0.01158 0.02777 0.000001000.00000 74 D28 0.00136 -0.01351 0.000001000.00000 75 D29 -0.00714 0.02432 0.000001000.00000 76 D30 0.01552 0.02172 0.000001000.00000 77 D31 -0.08612 0.03725 0.000001000.00000 78 D32 -0.07155 0.04699 0.000001000.00000 79 D33 -0.02556 -0.09745 0.000001000.00000 80 D34 -0.01099 -0.08771 0.000001000.00000 81 D35 -0.16444 0.03703 0.000001000.00000 82 D36 -0.14987 0.04677 0.000001000.00000 83 D37 -0.02261 0.04482 0.000001000.00000 84 D38 0.02003 -0.10263 0.000001000.00000 85 D39 -0.12314 0.10909 0.000001000.00000 86 D40 -0.03462 0.03439 0.000001000.00000 87 D41 0.00803 -0.11306 0.000001000.00000 88 D42 -0.13515 0.09865 0.000001000.00000 RFO step: Lambda0=7.052200052D-06 Lambda=-1.61696780D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184090 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61094 -0.00065 0.00000 0.00001 0.00001 2.61095 R2 4.03436 0.00093 0.00000 0.00417 0.00417 4.03853 R3 2.02960 -0.00002 0.00000 -0.00011 -0.00011 2.02949 R4 2.03020 -0.00004 0.00000 -0.00010 -0.00010 2.03010 R5 2.61237 0.00031 0.00000 -0.00127 -0.00127 2.61110 R6 2.03434 -0.00015 0.00000 -0.00025 -0.00025 2.03409 R7 4.02435 0.00000 0.00000 0.01473 0.01473 4.03909 R8 2.02960 0.00003 0.00000 -0.00008 -0.00008 2.02952 R9 2.03027 0.00002 0.00000 -0.00010 -0.00010 2.03017 R10 2.61238 0.00027 0.00000 -0.00123 -0.00124 2.61115 R11 2.03034 0.00001 0.00000 -0.00013 -0.00013 2.03021 R12 2.02960 0.00002 0.00000 -0.00008 -0.00008 2.02952 R13 2.61109 -0.00067 0.00000 -0.00005 -0.00005 2.61104 R14 2.03434 -0.00015 0.00000 -0.00023 -0.00023 2.03411 R15 2.03020 -0.00003 0.00000 -0.00011 -0.00011 2.03009 R16 2.02959 -0.00002 0.00000 -0.00011 -0.00011 2.02948 A1 1.80480 -0.00008 0.00000 -0.00041 -0.00041 1.80439 A2 2.08808 0.00001 0.00000 0.00066 0.00066 2.08874 A3 2.07393 0.00002 0.00000 -0.00064 -0.00064 2.07329 A4 1.76286 0.00014 0.00000 0.00168 0.00168 1.76454 A5 1.59835 -0.00018 0.00000 -0.00241 -0.00241 1.59593 A6 2.00092 0.00003 0.00000 0.00051 0.00051 2.00143 A7 2.12023 0.00040 0.00000 0.00149 0.00149 2.12171 A8 2.05065 -0.00021 0.00000 -0.00003 -0.00003 2.05062 A9 2.05052 -0.00018 0.00000 -0.00024 -0.00025 2.05027 A10 1.80703 -0.00001 0.00000 -0.00262 -0.00262 1.80441 A11 2.08684 -0.00002 0.00000 0.00119 0.00118 2.08802 A12 2.07231 0.00005 0.00000 0.00160 0.00159 2.07390 A13 1.76572 0.00005 0.00000 -0.00235 -0.00235 1.76337 A14 1.60088 -0.00013 0.00000 -0.00337 -0.00337 1.59751 A15 1.99983 0.00002 0.00000 0.00157 0.00155 2.00139 A16 1.80669 0.00004 0.00000 -0.00240 -0.00239 1.80430 A17 1.60184 -0.00018 0.00000 -0.00376 -0.00375 1.59809 A18 1.76517 0.00004 0.00000 -0.00215 -0.00215 1.76302 A19 2.07156 0.00006 0.00000 0.00228 0.00227 2.07383 A20 2.08757 -0.00004 0.00000 0.00053 0.00051 2.08809 A21 1.99980 0.00003 0.00000 0.00156 0.00155 2.00134 A22 2.11990 0.00039 0.00000 0.00200 0.00200 2.12190 A23 2.05067 -0.00017 0.00000 -0.00050 -0.00050 2.05017 A24 2.05093 -0.00021 0.00000 -0.00048 -0.00048 2.05045 A25 1.80523 -0.00008 0.00000 -0.00067 -0.00067 1.80456 A26 1.59786 -0.00019 0.00000 -0.00222 -0.00222 1.59564 A27 1.76326 0.00015 0.00000 0.00144 0.00144 1.76470 A28 2.07361 0.00005 0.00000 -0.00018 -0.00018 2.07343 A29 2.08822 -0.00002 0.00000 0.00036 0.00036 2.08858 A30 2.00090 0.00003 0.00000 0.00053 0.00053 2.00143 D1 1.12942 -0.00018 0.00000 0.00236 0.00236 1.13177 D2 -1.63241 -0.00017 0.00000 -0.00116 -0.00116 -1.63357 D3 3.06998 -0.00006 0.00000 0.00448 0.00448 3.07446 D4 0.30815 -0.00005 0.00000 0.00096 0.00096 0.30911 D5 -0.60564 0.00007 0.00000 0.00569 0.00569 -0.59995 D6 2.91572 0.00008 0.00000 0.00217 0.00217 2.91789 D7 -0.00192 0.00002 0.00000 0.00107 0.00107 -0.00085 D8 -2.09873 0.00004 0.00000 0.00202 0.00202 -2.09671 D9 2.16890 0.00003 0.00000 0.00181 0.00181 2.17071 D10 -2.17225 -0.00002 0.00000 -0.00020 -0.00020 -2.17245 D11 2.01413 0.00000 0.00000 0.00075 0.00075 2.01488 D12 -0.00143 0.00000 0.00000 0.00054 0.00054 -0.00089 D13 2.09530 -0.00003 0.00000 -0.00037 -0.00037 2.09493 D14 -0.00152 -0.00001 0.00000 0.00058 0.00058 -0.00094 D15 -2.01707 -0.00002 0.00000 0.00037 0.00037 -2.01670 D16 -1.12840 0.00013 0.00000 -0.00269 -0.00269 -1.13109 D17 -3.07349 0.00008 0.00000 0.00151 0.00151 -3.07198 D18 0.61045 -0.00002 0.00000 -0.00773 -0.00773 0.60272 D19 1.63346 0.00011 0.00000 0.00087 0.00087 1.63432 D20 -0.31164 0.00006 0.00000 0.00507 0.00507 -0.30657 D21 -2.91088 -0.00004 0.00000 -0.00417 -0.00417 -2.91505 D22 -0.00233 0.00001 0.00000 0.00181 0.00181 -0.00052 D23 2.09378 0.00002 0.00000 0.00265 0.00266 2.09643 D24 -2.17383 0.00002 0.00000 0.00311 0.00311 -2.17072 D25 2.16874 0.00000 0.00000 0.00106 0.00106 2.16980 D26 -2.01834 0.00002 0.00000 0.00191 0.00191 -2.01643 D27 -0.00276 0.00001 0.00000 0.00236 0.00236 -0.00040 D28 -2.09898 0.00000 0.00000 0.00159 0.00159 -2.09740 D29 -0.00288 0.00002 0.00000 0.00244 0.00244 -0.00045 D30 2.01270 0.00001 0.00000 0.00289 0.00289 2.01559 D31 1.13060 -0.00013 0.00000 0.00075 0.00075 1.13135 D32 -1.63163 -0.00011 0.00000 -0.00213 -0.00213 -1.63377 D33 -0.60895 0.00003 0.00000 0.00588 0.00588 -0.60307 D34 2.91200 0.00006 0.00000 0.00299 0.00300 2.91500 D35 3.07513 -0.00007 0.00000 -0.00336 -0.00336 3.07177 D36 0.31289 -0.00005 0.00000 -0.00624 -0.00624 0.30665 D37 -1.12771 0.00018 0.00000 -0.00308 -0.00308 -1.13079 D38 0.60691 -0.00008 0.00000 -0.00618 -0.00618 0.60073 D39 -3.06914 0.00006 0.00000 -0.00458 -0.00458 -3.07372 D40 1.63447 0.00016 0.00000 -0.00020 -0.00020 1.63427 D41 -2.91410 -0.00009 0.00000 -0.00330 -0.00330 -2.91740 D42 -0.30696 0.00004 0.00000 -0.00170 -0.00170 -0.30866 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.007034 0.001800 NO RMS Displacement 0.001842 0.001200 NO Predicted change in Energy=-4.568331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828682 -0.768248 -2.560597 2 6 0 -0.033193 -1.362402 -1.599788 3 6 0 -0.172075 -1.061219 -0.258447 4 6 0 0.382025 1.000474 -0.154310 5 6 0 0.687387 1.316038 -1.464437 6 6 0 -0.273511 1.292879 -2.457030 7 1 0 -0.653871 -0.977538 -3.599359 8 1 0 0.906080 -1.778960 -1.920513 9 1 0 1.716940 1.234365 -1.767750 10 1 0 -1.279202 1.579043 -2.210516 11 1 0 0.009648 1.482357 -3.475509 12 1 0 -1.848106 -0.533965 -2.315708 13 1 0 0.504671 -1.492250 0.455450 14 1 0 -1.152279 -0.846920 0.125527 15 1 0 -0.583305 1.270799 0.232047 16 1 0 1.165013 0.965663 0.579952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381657 0.000000 3 C 2.411817 1.381737 0.000000 4 C 3.222485 2.800891 2.137392 0.000000 5 C 2.800764 2.776976 2.800792 1.381760 0.000000 6 C 2.137097 2.800559 3.222706 2.412000 1.381702 7 H 1.073959 2.128766 3.376511 4.105359 3.408424 8 H 2.107284 1.076392 2.107139 3.334570 3.136055 9 H 3.334555 3.135981 3.334078 2.107105 1.076406 10 H 2.415637 3.252326 3.465154 2.705994 2.119735 11 H 2.570035 3.407758 4.105154 3.376572 2.128708 12 H 1.074283 2.119612 2.705439 3.464048 3.252060 13 H 3.376174 2.128418 1.073975 2.569147 3.406733 14 H 2.706690 2.120091 1.074318 2.417697 3.254342 15 H 3.466523 3.254533 2.418264 1.074341 2.120085 16 H 4.104183 3.406883 2.568845 1.073975 2.128478 6 7 8 9 10 6 C 0.000000 7 H 2.569899 0.000000 8 H 3.333988 2.427807 0.000000 9 H 2.107232 3.723983 3.124253 0.000000 10 H 1.074279 2.975908 4.016932 3.048231 0.000000 11 H 1.073955 2.550819 3.722605 2.427506 1.808504 12 H 2.415922 1.808512 3.048234 4.017064 2.190781 13 H 4.104271 4.248367 2.426630 3.721107 4.440993 14 H 3.467069 3.760352 3.048249 4.018540 3.370238 15 H 2.706953 4.442934 4.019056 3.048220 2.558398 16 H 3.376341 4.954897 3.721871 2.426630 3.759939 11 12 13 14 15 11 H 0.000000 12 H 2.976901 0.000000 13 H 4.954368 3.759413 0.000000 14 H 4.443316 2.557683 1.808531 0.000000 15 H 3.760627 3.368671 2.977925 2.195406 0.000000 16 H 4.248365 4.439889 2.548114 2.976877 1.808525 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 -1.068510 1.205920 0.178980 2 6 0 -1.388444 0.000214 -0.415068 3 6 0 -1.068773 -1.205898 0.178482 4 6 0 1.068619 -1.205944 0.179086 5 6 0 1.388532 -0.000102 -0.414935 6 6 0 1.068587 1.206056 0.178291 7 1 0 -1.275513 2.124562 -0.337385 8 1 0 -1.562076 0.000280 -1.477364 9 1 0 1.562177 -0.000593 -1.477243 10 1 0 1.095609 1.279085 1.249744 11 1 0 1.275305 2.124236 -0.339003 12 1 0 -1.095171 1.277940 1.250514 13 1 0 -1.274189 -2.123804 -0.339856 14 1 0 -1.097770 -1.279742 1.249867 15 1 0 1.097636 -1.279313 1.250526 16 1 0 1.273924 -2.124128 -0.338804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359995 3.7652239 2.3839508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9120227868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602798298 A.U. after 10 cycles Convg = 0.4023D-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 0.000077880 -0.000315553 0.000013123 2 6 -0.000327937 0.000139575 0.000111199 3 6 0.000140883 -0.000206686 -0.000077784 4 6 0.000237698 0.000146334 -0.000087604 5 6 -0.000341354 -0.000001015 0.000086902 6 6 0.000213271 0.000244055 0.000081019 7 1 0.000074218 0.000039899 0.000016209 8 1 -0.000103387 -0.000105652 -0.000011513 9 1 -0.000039940 0.000137415 0.000006549 10 1 0.000015628 0.000075033 -0.000033582 11 1 0.000038334 -0.000062828 0.000007774 12 1 -0.000021227 -0.000064825 -0.000047357 13 1 -0.000011873 -0.000011456 -0.000015277 14 1 0.000037391 0.000047988 -0.000009457 15 1 0.000008962 -0.000097771 -0.000019196 16 1 0.000001453 0.000035487 -0.000021004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341354 RMS 0.000122504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302874 RMS 0.000077424 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10430 0.00542 0.01306 0.01713 0.01979 Eigenvalues --- 0.02058 0.03906 0.04087 0.05260 0.05901 Eigenvalues --- 0.06272 0.06422 0.06577 0.06989 0.07339 Eigenvalues --- 0.07863 0.08057 0.08295 0.08320 0.08679 Eigenvalues --- 0.09788 0.10067 0.14938 0.14960 0.15681 Eigenvalues --- 0.15973 0.19225 0.27342 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34447 Eigenvalues --- 0.34525 0.34598 0.36469 0.38400 0.40395 Eigenvalues --- 0.40811 0.463571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.57695 -0.55544 -0.16252 -0.15317 0.14893 R10 D6 D5 D41 D38 1 0.14375 0.12509 0.11619 -0.11508 -0.10992 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04498 -0.16252 0.00002 -0.10430 2 R2 -0.55501 0.57695 0.00008 0.00542 3 R3 0.00242 -0.00541 -0.00006 0.01306 4 R4 0.00145 -0.00447 0.00007 0.01713 5 R5 -0.05259 0.14893 -0.00002 0.01979 6 R6 -0.00106 0.01513 0.00008 0.02058 7 R7 0.62874 -0.55544 -0.00001 0.03906 8 R8 -0.00507 0.00011 0.00001 0.04087 9 R9 -0.00405 0.00288 0.00000 0.05260 10 R10 -0.04949 0.14375 0.00010 0.05901 11 R11 -0.00405 0.00126 0.00001 0.06272 12 R12 -0.00507 -0.00157 -0.00001 0.06422 13 R13 0.04691 -0.15317 0.00000 0.06577 14 R14 -0.00106 0.01697 -0.00001 0.06989 15 R15 0.00145 -0.00450 0.00000 0.07339 16 R16 0.00242 -0.00553 -0.00001 0.07863 17 A1 0.14228 -0.09342 -0.00009 0.08057 18 A2 -0.04539 0.04870 0.00000 0.08295 19 A3 -0.01301 0.02817 -0.00001 0.08320 20 A4 0.02861 -0.00832 0.00001 0.08679 21 A5 -0.02211 -0.10077 0.00000 0.09788 22 A6 -0.02071 0.02611 0.00005 0.10067 23 A7 -0.00632 -0.04125 0.00005 0.14938 24 A8 -0.00506 0.01726 0.00000 0.14960 25 A9 0.00671 0.01944 0.00026 0.15681 26 A10 -0.09952 0.10895 -0.00012 0.15973 27 A11 0.04106 -0.04981 0.00003 0.19225 28 A12 0.02696 -0.00395 0.00045 0.27342 29 A13 -0.02750 -0.04341 -0.00003 0.34422 30 A14 -0.03180 0.07074 0.00000 0.34436 31 A15 0.01427 -0.01555 0.00000 0.34436 32 A16 -0.09014 0.10451 0.00001 0.34438 33 A17 -0.00828 0.06575 0.00000 0.34440 34 A18 -0.02335 -0.03634 0.00001 0.34441 35 A19 0.00900 0.00285 -0.00002 0.34447 36 A20 0.02853 -0.05807 -0.00003 0.34525 37 A21 0.02668 -0.01237 0.00000 0.34598 38 A22 -0.00026 -0.03428 -0.00022 0.36469 39 A23 0.00425 0.01358 -0.00003 0.38400 40 A24 -0.00812 0.01783 -0.00003 0.40395 41 A25 0.11640 -0.08348 0.00003 0.40811 42 A26 -0.02071 -0.09855 -0.00038 0.46357 43 A27 0.02863 -0.01623 0.000001000.00000 44 A28 -0.00622 0.03469 0.000001000.00000 45 A29 -0.03622 0.03933 0.000001000.00000 46 A30 -0.02387 0.02715 0.000001000.00000 47 D1 0.02149 -0.04983 0.000001000.00000 48 D2 0.03395 -0.04093 0.000001000.00000 49 D3 0.13570 -0.10274 0.000001000.00000 50 D4 0.14816 -0.09384 0.000001000.00000 51 D5 -0.03265 0.11619 0.000001000.00000 52 D6 -0.02019 0.12509 0.000001000.00000 53 D7 0.00106 0.01013 0.000001000.00000 54 D8 -0.00587 0.01645 0.000001000.00000 55 D9 0.01991 0.01316 0.000001000.00000 56 D10 -0.01801 -0.00263 0.000001000.00000 57 D11 -0.02493 0.00370 0.000001000.00000 58 D12 0.00084 0.00041 0.000001000.00000 59 D13 0.00485 -0.00531 0.000001000.00000 60 D14 -0.00208 0.00102 0.000001000.00000 61 D15 0.02370 -0.00227 0.000001000.00000 62 D16 0.09674 -0.07007 0.000001000.00000 63 D17 0.18136 -0.06885 0.000001000.00000 64 D18 0.00849 0.07773 0.000001000.00000 65 D19 0.08187 -0.07941 0.000001000.00000 66 D20 0.16648 -0.07819 0.000001000.00000 67 D21 -0.00639 0.06840 0.000001000.00000 68 D22 0.00337 0.02389 0.000001000.00000 69 D23 -0.00496 0.06372 0.000001000.00000 70 D24 0.01765 0.06159 0.000001000.00000 71 D25 -0.00265 -0.00588 0.000001000.00000 72 D26 -0.01097 0.03395 0.000001000.00000 73 D27 0.01163 0.03182 0.000001000.00000 74 D28 0.00135 -0.01098 0.000001000.00000 75 D29 -0.00698 0.02885 0.000001000.00000 76 D30 0.01562 0.02672 0.000001000.00000 77 D31 -0.08512 0.03224 0.000001000.00000 78 D32 -0.07110 0.03652 0.000001000.00000 79 D33 -0.02446 -0.10925 0.000001000.00000 80 D34 -0.01044 -0.10497 0.000001000.00000 81 D35 -0.16394 0.03278 0.000001000.00000 82 D36 -0.14992 0.03706 0.000001000.00000 83 D37 -0.02354 0.04541 0.000001000.00000 84 D38 0.01912 -0.10992 0.000001000.00000 85 D39 -0.12390 0.10563 0.000001000.00000 86 D40 -0.03502 0.04025 0.000001000.00000 87 D41 0.00764 -0.11508 0.000001000.00000 88 D42 -0.13538 0.10047 0.000001000.00000 RFO step: Lambda0=4.512793791D-09 Lambda=-4.12625572D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194651 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 -0.00014 0.00000 -0.00025 -0.00025 2.61070 R2 4.03853 0.00030 0.00000 0.00378 0.00378 4.04230 R3 2.02949 -0.00001 0.00000 -0.00008 -0.00008 2.02941 R4 2.03010 0.00000 0.00000 -0.00002 -0.00002 2.03008 R5 2.61110 -0.00012 0.00000 -0.00058 -0.00058 2.61052 R6 2.03409 -0.00005 0.00000 0.00011 0.00011 2.03420 R7 4.03909 0.00019 0.00000 0.00532 0.00532 4.04441 R8 2.02952 -0.00001 0.00000 -0.00011 -0.00011 2.02941 R9 2.03017 -0.00003 0.00000 -0.00012 -0.00012 2.03004 R10 2.61115 -0.00014 0.00000 -0.00061 -0.00061 2.61054 R11 2.03021 -0.00004 0.00000 -0.00017 -0.00017 2.03004 R12 2.02952 -0.00001 0.00000 -0.00010 -0.00010 2.02941 R13 2.61104 -0.00016 0.00000 -0.00033 -0.00033 2.61071 R14 2.03411 -0.00005 0.00000 0.00013 0.00013 2.03424 R15 2.03009 0.00000 0.00000 -0.00001 -0.00001 2.03008 R16 2.02948 -0.00001 0.00000 -0.00007 -0.00007 2.02942 A1 1.80439 -0.00001 0.00000 -0.00010 -0.00010 1.80429 A2 2.08874 -0.00002 0.00000 -0.00020 -0.00020 2.08854 A3 2.07329 0.00002 0.00000 0.00045 0.00045 2.07373 A4 1.76454 0.00004 0.00000 0.00022 0.00022 1.76476 A5 1.59593 -0.00002 0.00000 -0.00110 -0.00110 1.59483 A6 2.00143 0.00000 0.00000 0.00025 0.00025 2.00168 A7 2.12171 0.00021 0.00000 0.00069 0.00069 2.12240 A8 2.05062 -0.00012 0.00000 0.00007 0.00007 2.05069 A9 2.05027 -0.00010 0.00000 0.00003 0.00003 2.05030 A10 1.80441 0.00000 0.00000 -0.00066 -0.00066 1.80375 A11 2.08802 -0.00001 0.00000 0.00029 0.00029 2.08832 A12 2.07390 0.00002 0.00000 0.00047 0.00047 2.07438 A13 1.76337 0.00007 0.00000 -0.00068 -0.00068 1.76269 A14 1.59751 -0.00009 0.00000 -0.00119 -0.00119 1.59632 A15 2.00139 0.00001 0.00000 0.00053 0.00053 2.00191 A16 1.80430 0.00002 0.00000 -0.00033 -0.00033 1.80397 A17 1.59809 -0.00012 0.00000 -0.00203 -0.00203 1.59606 A18 1.76302 0.00007 0.00000 -0.00014 -0.00014 1.76288 A19 2.07383 0.00002 0.00000 0.00113 0.00112 2.07495 A20 2.08809 -0.00002 0.00000 -0.00038 -0.00038 2.08771 A21 2.00134 0.00001 0.00000 0.00055 0.00055 2.00189 A22 2.12190 0.00021 0.00000 0.00102 0.00102 2.12292 A23 2.05017 -0.00010 0.00000 -0.00006 -0.00006 2.05011 A24 2.05045 -0.00011 0.00000 -0.00012 -0.00012 2.05033 A25 1.80456 -0.00001 0.00000 -0.00033 -0.00033 1.80423 A26 1.59564 -0.00002 0.00000 -0.00066 -0.00066 1.59497 A27 1.76470 0.00004 0.00000 -0.00012 -0.00011 1.76459 A28 2.07343 0.00003 0.00000 0.00053 0.00053 2.07396 A29 2.08858 -0.00003 0.00000 -0.00021 -0.00021 2.08838 A30 2.00143 0.00000 0.00000 0.00026 0.00026 2.00169 D1 1.13177 -0.00012 0.00000 -0.00065 -0.00065 1.13112 D2 -1.63357 -0.00010 0.00000 -0.00304 -0.00304 -1.63661 D3 3.07446 -0.00009 0.00000 -0.00055 -0.00055 3.07391 D4 0.30911 -0.00007 0.00000 -0.00293 -0.00293 0.30618 D5 -0.59995 -0.00009 0.00000 0.00056 0.00056 -0.59939 D6 2.91789 -0.00007 0.00000 -0.00182 -0.00182 2.91607 D7 -0.00085 0.00001 0.00000 0.00232 0.00232 0.00147 D8 -2.09671 -0.00001 0.00000 0.00202 0.00202 -2.09470 D9 2.17071 -0.00001 0.00000 0.00191 0.00191 2.17262 D10 -2.17245 0.00002 0.00000 0.00248 0.00248 -2.16996 D11 2.01488 0.00001 0.00000 0.00218 0.00218 2.01706 D12 -0.00089 0.00000 0.00000 0.00207 0.00207 0.00119 D13 2.09493 0.00002 0.00000 0.00245 0.00245 2.09737 D14 -0.00094 0.00000 0.00000 0.00214 0.00215 0.00121 D15 -2.01670 0.00000 0.00000 0.00204 0.00204 -2.01466 D16 -1.13109 0.00011 0.00000 -0.00165 -0.00165 -1.13274 D17 -3.07198 0.00003 0.00000 -0.00049 -0.00049 -3.07247 D18 0.60272 0.00001 0.00000 -0.00330 -0.00330 0.59942 D19 1.63432 0.00008 0.00000 0.00074 0.00074 1.63506 D20 -0.30657 0.00000 0.00000 0.00190 0.00190 -0.30466 D21 -2.91505 -0.00002 0.00000 -0.00091 -0.00091 -2.91596 D22 -0.00052 0.00000 0.00000 0.00282 0.00282 0.00230 D23 2.09643 -0.00001 0.00000 0.00335 0.00335 2.09978 D24 -2.17072 -0.00001 0.00000 0.00343 0.00343 -2.16729 D25 2.16980 0.00001 0.00000 0.00260 0.00260 2.17240 D26 -2.01643 0.00001 0.00000 0.00313 0.00313 -2.01331 D27 -0.00040 0.00000 0.00000 0.00321 0.00321 0.00281 D28 -2.09740 0.00001 0.00000 0.00279 0.00279 -2.09461 D29 -0.00045 0.00000 0.00000 0.00331 0.00331 0.00287 D30 2.01559 0.00000 0.00000 0.00339 0.00339 2.01898 D31 1.13135 -0.00010 0.00000 -0.00126 -0.00126 1.13009 D32 -1.63377 -0.00009 0.00000 -0.00373 -0.00373 -1.63750 D33 -0.60307 0.00002 0.00000 0.00098 0.00098 -0.60209 D34 2.91500 0.00004 0.00000 -0.00149 -0.00149 2.91351 D35 3.07177 -0.00001 0.00000 -0.00185 -0.00185 3.06992 D36 0.30665 0.00001 0.00000 -0.00432 -0.00432 0.30233 D37 -1.13079 0.00011 0.00000 -0.00133 -0.00132 -1.13212 D38 0.60073 0.00009 0.00000 -0.00214 -0.00213 0.59860 D39 -3.07372 0.00008 0.00000 -0.00085 -0.00085 -3.07456 D40 1.63427 0.00010 0.00000 0.00116 0.00116 1.63543 D41 -2.91740 0.00007 0.00000 0.00035 0.00035 -2.91705 D42 -0.30866 0.00006 0.00000 0.00164 0.00164 -0.30702 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006051 0.001800 NO RMS Displacement 0.001947 0.001200 NO Predicted change in Energy=-2.061290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828006 -0.769597 -2.561337 2 6 0 -0.033581 -1.362983 -1.599366 3 6 0 -0.173681 -1.062125 -0.258395 4 6 0 0.383645 1.001614 -0.154198 5 6 0 0.686958 1.316890 -1.464530 6 6 0 -0.274343 1.293942 -2.456495 7 1 0 -0.651216 -0.978851 -3.599726 8 1 0 0.905384 -1.781203 -1.919033 9 1 0 1.716499 1.237409 -1.768713 10 1 0 -1.280438 1.578259 -2.209521 11 1 0 0.008385 1.484214 -3.474908 12 1 0 -1.847782 -0.535105 -2.318161 13 1 0 0.502198 -1.493139 0.456244 14 1 0 -1.153628 -0.845248 0.124602 15 1 0 -0.581068 1.270668 0.234327 16 1 0 1.168215 0.965370 0.578223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.411898 1.381429 0.000000 4 C 3.224841 2.802482 2.140207 0.000000 5 C 2.802058 2.778322 2.802708 1.381437 0.000000 6 C 2.139095 2.802121 3.223790 2.412255 1.381528 7 H 1.073916 2.128490 3.376310 4.106683 3.408842 8 H 2.107259 1.076453 2.106934 3.336304 3.138863 9 H 3.336290 3.139028 3.337918 2.106836 1.076476 10 H 2.416794 3.252359 3.464596 2.706666 2.119899 11 H 2.571736 3.409685 4.106452 3.376513 2.128399 12 H 1.074274 2.119757 2.706104 3.467493 3.253226 13 H 3.376203 2.128270 1.073915 2.571086 3.408778 14 H 2.706662 2.120052 1.074253 2.419057 3.253911 15 H 3.469783 3.255502 2.418814 1.074251 2.120411 16 H 4.105099 3.406969 2.571255 1.073920 2.127913 6 7 8 9 10 6 C 0.000000 7 H 2.571886 0.000000 8 H 3.337235 2.427242 0.000000 9 H 2.107058 3.724311 3.129301 0.000000 10 H 1.074271 2.977818 4.018480 3.048298 0.000000 11 H 1.073920 2.552909 3.726702 2.426864 1.808622 12 H 2.416663 1.808616 3.048276 4.018433 2.190888 13 H 4.105470 4.248029 2.426413 3.725702 4.440447 14 H 3.465737 3.760437 3.048276 4.019917 3.367134 15 H 2.708347 4.445810 4.020002 3.048294 2.560493 16 H 3.376158 4.954350 3.721428 2.425434 3.760724 11 12 13 14 15 11 H 0.000000 12 H 2.976755 0.000000 13 H 4.956051 3.759994 0.000000 14 H 4.442200 2.558345 1.808731 0.000000 15 H 3.761846 3.373511 2.976800 2.194759 0.000000 16 H 4.247620 4.442601 2.550044 2.979105 1.808719 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 -1.071077 1.205033 0.177662 2 6 0 -1.389065 -0.001772 -0.414884 3 6 0 -1.068663 -1.206863 0.179627 4 6 0 1.071542 -1.205109 0.177819 5 6 0 1.389255 0.001818 -0.414425 6 6 0 1.068016 1.207143 0.179391 7 1 0 -1.278562 2.122544 -0.340428 8 1 0 -1.564289 -0.003043 -1.476979 9 1 0 1.565007 0.002626 -1.476457 10 1 0 1.093050 1.279651 1.250920 11 1 0 1.274343 2.125712 -0.337295 12 1 0 -1.097837 1.278784 1.249068 13 1 0 -1.273165 -2.125481 -0.337688 14 1 0 -1.095110 -1.279558 1.251091 15 1 0 1.099648 -1.280832 1.249028 16 1 0 1.276872 -2.121904 -0.342403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359638 3.7601215 2.3816421 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8594048644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602800841 A.U. after 10 cycles Convg = 0.5091D-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 0.000030665 0.000051192 -0.000072409 2 6 -0.000171286 0.000002904 0.000190141 3 6 0.000191033 -0.000132120 -0.000083926 4 6 0.000226173 0.000007275 -0.000046495 5 6 -0.000136859 0.000052400 0.000129877 6 6 0.000030271 -0.000015765 -0.000058987 7 1 0.000039944 0.000031542 -0.000013412 8 1 -0.000114504 -0.000026223 0.000003197 9 1 -0.000095334 0.000057332 0.000010828 10 1 0.000036196 0.000097603 -0.000022040 11 1 0.000007243 -0.000056281 -0.000020894 12 1 -0.000010950 -0.000084341 -0.000045467 13 1 -0.000012797 -0.000023262 0.000015538 14 1 0.000014550 0.000027617 0.000001537 15 1 -0.000014685 -0.000060510 -0.000036921 16 1 -0.000019658 0.000070636 0.000049433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226173 RMS 0.000079056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184193 RMS 0.000052444 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10432 0.00603 0.01379 0.01787 0.01853 Eigenvalues --- 0.01983 0.04036 0.04108 0.05259 0.05864 Eigenvalues --- 0.06279 0.06418 0.06518 0.06806 0.07255 Eigenvalues --- 0.07857 0.07981 0.08264 0.08302 0.08681 Eigenvalues --- 0.09794 0.10013 0.14926 0.14973 0.15344 Eigenvalues --- 0.15943 0.19218 0.26727 0.34418 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34447 Eigenvalues --- 0.34523 0.34598 0.36318 0.38407 0.40398 Eigenvalues --- 0.40818 0.460511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R5 R13 1 0.58653 -0.55113 0.16106 -0.15270 0.15132 R10 D6 D33 D41 A10 1 -0.14705 -0.12649 0.11401 0.11302 -0.11297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04497 0.16106 0.00015 -0.10432 2 R2 -0.55470 -0.55113 0.00004 0.00603 3 R3 0.00242 0.00518 0.00000 0.01379 4 R4 0.00146 0.00445 -0.00007 0.01787 5 R5 -0.05256 -0.15270 0.00003 0.01853 6 R6 -0.00105 -0.01547 0.00001 0.01983 7 R7 0.62913 0.58653 0.00003 0.04036 8 R8 -0.00507 -0.00082 -0.00003 0.04108 9 R9 -0.00405 -0.00395 0.00001 0.05259 10 R10 -0.04952 -0.14705 0.00004 0.05864 11 R11 -0.00405 -0.00273 -0.00001 0.06279 12 R12 -0.00506 0.00100 0.00000 0.06418 13 R13 0.04691 0.15132 0.00002 0.06518 14 R14 -0.00105 -0.01726 0.00002 0.06806 15 R15 0.00146 0.00450 0.00002 0.07255 16 R16 0.00242 0.00533 -0.00002 0.07857 17 A1 0.14218 0.09146 -0.00006 0.07981 18 A2 -0.04531 -0.04859 0.00001 0.08264 19 A3 -0.01295 -0.02564 0.00000 0.08302 20 A4 0.02864 0.00896 0.00000 0.08681 21 A5 -0.02210 0.09330 0.00003 0.09794 22 A6 -0.02066 -0.02408 0.00006 0.10013 23 A7 -0.00642 0.04644 0.00005 0.14926 24 A8 -0.00497 -0.01822 0.00001 0.14973 25 A9 0.00682 -0.02033 0.00011 0.15344 26 A10 -0.09965 -0.11297 -0.00003 0.15943 27 A11 0.04094 0.05045 0.00001 0.19218 28 A12 0.02676 0.00716 0.00033 0.26727 29 A13 -0.02748 0.03952 0.00000 0.34418 30 A14 -0.03169 -0.07437 0.00000 0.34436 31 A15 0.01417 0.01734 0.00001 0.34436 32 A16 -0.09029 -0.10726 0.00001 0.34438 33 A17 -0.00817 -0.07348 0.00000 0.34440 34 A18 -0.02337 0.03527 0.00000 0.34441 35 A19 0.00891 0.00365 -0.00003 0.34447 36 A20 0.02841 0.05537 -0.00001 0.34523 37 A21 0.02659 0.01430 0.00000 0.34598 38 A22 -0.00005 0.04184 -0.00025 0.36318 39 A23 0.00418 -0.01563 0.00001 0.38407 40 A24 -0.00818 -0.01959 -0.00002 0.40398 41 A25 0.11632 0.08050 -0.00006 0.40818 42 A26 -0.02076 0.09371 -0.00007 0.46051 43 A27 0.02871 0.01473 0.000001000.00000 44 A28 -0.00608 -0.03190 0.000001000.00000 45 A29 -0.03622 -0.03908 0.000001000.00000 46 A30 -0.02382 -0.02514 0.000001000.00000 47 D1 0.02164 0.04915 0.000001000.00000 48 D2 0.03392 0.03036 0.000001000.00000 49 D3 0.13582 0.10151 0.000001000.00000 50 D4 0.14810 0.08272 0.000001000.00000 51 D5 -0.03252 -0.10770 0.000001000.00000 52 D6 -0.02023 -0.12649 0.000001000.00000 53 D7 0.00128 -0.00108 0.000001000.00000 54 D8 -0.00568 -0.00828 0.000001000.00000 55 D9 0.02005 -0.00572 0.000001000.00000 56 D10 -0.01786 0.01206 0.000001000.00000 57 D11 -0.02483 0.00486 0.000001000.00000 58 D12 0.00091 0.00743 0.000001000.00000 59 D13 0.00495 0.01432 0.000001000.00000 60 D14 -0.00201 0.00711 0.000001000.00000 61 D15 0.02373 0.00968 0.000001000.00000 62 D16 0.09647 0.06115 0.000001000.00000 63 D17 0.18121 0.06734 0.000001000.00000 64 D18 0.00817 -0.09229 0.000001000.00000 65 D19 0.08179 0.08036 0.000001000.00000 66 D20 0.16652 0.08655 0.000001000.00000 67 D21 -0.00652 -0.07308 0.000001000.00000 68 D22 0.00338 -0.01184 0.000001000.00000 69 D23 -0.00481 -0.04726 0.000001000.00000 70 D24 0.01778 -0.04504 0.000001000.00000 71 D25 -0.00264 0.01546 0.000001000.00000 72 D26 -0.01084 -0.01996 0.000001000.00000 73 D27 0.01176 -0.01774 0.000001000.00000 74 D28 0.00136 0.02111 0.000001000.00000 75 D29 -0.00684 -0.01430 0.000001000.00000 76 D30 0.01575 -0.01209 0.000001000.00000 77 D31 -0.08496 -0.03625 0.000001000.00000 78 D32 -0.07110 -0.05140 0.000001000.00000 79 D33 -0.02423 0.11401 0.000001000.00000 80 D34 -0.01037 0.09885 0.000001000.00000 81 D35 -0.16388 -0.04132 0.000001000.00000 82 D36 -0.15003 -0.05648 0.000001000.00000 83 D37 -0.02366 -0.05174 0.000001000.00000 84 D38 0.01899 0.09705 0.000001000.00000 85 D39 -0.12401 -0.10810 0.000001000.00000 86 D40 -0.03500 -0.03577 0.000001000.00000 87 D41 0.00765 0.11302 0.000001000.00000 88 D42 -0.13534 -0.09212 0.000001000.00000 RFO step: Lambda0=2.275456564D-07 Lambda=-1.51342454D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104852 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.00007 0.00000 -0.00004 -0.00004 2.61066 R2 4.04230 0.00004 0.00000 0.00082 0.00082 4.04313 R3 2.02941 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R5 2.61052 -0.00009 0.00000 0.00012 0.00012 2.61064 R6 2.03420 -0.00009 0.00000 -0.00013 -0.00013 2.03407 R7 4.04441 0.00012 0.00000 -0.00110 -0.00110 4.04331 R8 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 R9 2.03004 -0.00001 0.00000 0.00001 0.00001 2.03005 R10 2.61054 -0.00005 0.00000 0.00025 0.00025 2.61079 R11 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R12 2.02941 0.00002 0.00000 0.00006 0.00006 2.02948 R13 2.61071 0.00003 0.00000 -0.00016 -0.00016 2.61055 R14 2.03424 -0.00010 0.00000 -0.00014 -0.00014 2.03410 R15 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R16 2.02942 0.00001 0.00000 0.00003 0.00003 2.02945 A1 1.80429 -0.00001 0.00000 0.00018 0.00017 1.80447 A2 2.08854 -0.00001 0.00000 -0.00027 -0.00027 2.08827 A3 2.07373 0.00001 0.00000 0.00038 0.00038 2.07411 A4 1.76476 0.00001 0.00000 -0.00013 -0.00013 1.76463 A5 1.59483 0.00002 0.00000 -0.00009 -0.00009 1.59474 A6 2.00168 -0.00001 0.00000 -0.00008 -0.00008 2.00161 A7 2.12240 0.00018 0.00000 0.00060 0.00060 2.12301 A8 2.05069 -0.00011 0.00000 -0.00031 -0.00031 2.05039 A9 2.05030 -0.00008 0.00000 -0.00017 -0.00017 2.05014 A10 1.80375 -0.00002 0.00000 0.00032 0.00032 1.80407 A11 2.08832 0.00002 0.00000 0.00012 0.00012 2.08843 A12 2.07438 -0.00001 0.00000 -0.00030 -0.00030 2.07407 A13 1.76269 0.00006 0.00000 0.00031 0.00031 1.76301 A14 1.59632 -0.00005 0.00000 0.00002 0.00002 1.59633 A15 2.00191 0.00000 0.00000 -0.00017 -0.00017 2.00175 A16 1.80397 -0.00002 0.00000 0.00057 0.00057 1.80454 A17 1.59606 -0.00006 0.00000 -0.00051 -0.00051 1.59555 A18 1.76288 0.00007 0.00000 0.00080 0.00080 1.76368 A19 2.07495 -0.00001 0.00000 -0.00006 -0.00006 2.07489 A20 2.08771 0.00001 0.00000 -0.00017 -0.00017 2.08754 A21 2.00189 -0.00001 0.00000 -0.00023 -0.00023 2.00166 A22 2.12292 0.00018 0.00000 0.00059 0.00059 2.12351 A23 2.05011 -0.00009 0.00000 -0.00016 -0.00016 2.04995 A24 2.05033 -0.00009 0.00000 -0.00027 -0.00027 2.05006 A25 1.80423 -0.00002 0.00000 0.00001 0.00001 1.80424 A26 1.59497 0.00003 0.00000 0.00020 0.00020 1.59517 A27 1.76459 0.00001 0.00000 -0.00039 -0.00039 1.76419 A28 2.07396 0.00000 0.00000 0.00008 0.00008 2.07403 A29 2.08838 0.00000 0.00000 0.00007 0.00007 2.08844 A30 2.00169 -0.00001 0.00000 -0.00005 -0.00005 2.00165 D1 1.13112 -0.00007 0.00000 -0.00151 -0.00151 1.12961 D2 -1.63661 -0.00004 0.00000 -0.00186 -0.00186 -1.63847 D3 3.07391 -0.00006 0.00000 -0.00168 -0.00168 3.07223 D4 0.30618 -0.00004 0.00000 -0.00203 -0.00203 0.30415 D5 -0.59939 -0.00008 0.00000 -0.00164 -0.00164 -0.60103 D6 2.91607 -0.00006 0.00000 -0.00199 -0.00199 2.91408 D7 0.00147 0.00000 0.00000 0.00124 0.00124 0.00271 D8 -2.09470 0.00000 0.00000 0.00110 0.00110 -2.09359 D9 2.17262 0.00000 0.00000 0.00115 0.00115 2.17377 D10 -2.16996 0.00000 0.00000 0.00153 0.00153 -2.16844 D11 2.01706 0.00000 0.00000 0.00139 0.00139 2.01844 D12 0.00119 0.00000 0.00000 0.00144 0.00144 0.00262 D13 2.09737 0.00001 0.00000 0.00164 0.00164 2.09901 D14 0.00121 0.00001 0.00000 0.00150 0.00150 0.00271 D15 -2.01466 0.00001 0.00000 0.00155 0.00155 -2.01311 D16 -1.13274 0.00008 0.00000 0.00019 0.00019 -1.13255 D17 -3.07247 0.00002 0.00000 -0.00048 -0.00048 -3.07295 D18 0.59942 0.00001 0.00000 0.00030 0.00031 0.59972 D19 1.63506 0.00005 0.00000 0.00052 0.00052 1.63558 D20 -0.30466 -0.00001 0.00000 -0.00016 -0.00016 -0.30482 D21 -2.91596 -0.00002 0.00000 0.00063 0.00063 -2.91533 D22 0.00230 -0.00001 0.00000 0.00127 0.00127 0.00357 D23 2.09978 -0.00003 0.00000 0.00115 0.00115 2.10093 D24 -2.16729 -0.00004 0.00000 0.00089 0.00089 -2.16640 D25 2.17240 0.00003 0.00000 0.00165 0.00165 2.17406 D26 -2.01331 0.00000 0.00000 0.00153 0.00153 -2.01177 D27 0.00281 -0.00001 0.00000 0.00128 0.00128 0.00408 D28 -2.09461 0.00002 0.00000 0.00152 0.00152 -2.09309 D29 0.00287 -0.00001 0.00000 0.00140 0.00140 0.00427 D30 2.01898 -0.00002 0.00000 0.00115 0.00115 2.02013 D31 1.13009 -0.00006 0.00000 -0.00141 -0.00141 1.12868 D32 -1.63750 -0.00004 0.00000 -0.00184 -0.00184 -1.63933 D33 -0.60209 0.00002 0.00000 -0.00112 -0.00112 -0.60321 D34 2.91351 0.00004 0.00000 -0.00155 -0.00155 2.91196 D35 3.06992 0.00002 0.00000 -0.00010 -0.00010 3.06982 D36 0.30233 0.00004 0.00000 -0.00052 -0.00052 0.30181 D37 -1.13212 0.00007 0.00000 0.00045 0.00045 -1.13167 D38 0.59860 0.00009 0.00000 0.00072 0.00072 0.59931 D39 -3.07456 0.00007 0.00000 0.00090 0.00090 -3.07366 D40 1.63543 0.00005 0.00000 0.00090 0.00090 1.63632 D41 -2.91705 0.00007 0.00000 0.00116 0.00116 -2.91588 D42 -0.30702 0.00005 0.00000 0.00135 0.00135 -0.30567 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003657 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-6.429743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827660 -0.769933 -2.561780 2 6 0 -0.034116 -1.363202 -1.599038 3 6 0 -0.173951 -1.061751 -0.258109 4 6 0 0.384434 1.001105 -0.154051 5 6 0 0.686547 1.317340 -1.464568 6 6 0 -0.274829 1.294250 -2.456340 7 1 0 -0.649368 -0.979072 -3.599957 8 1 0 0.904391 -1.782558 -1.918334 9 1 0 1.715974 1.239280 -1.769246 10 1 0 -1.280969 1.578235 -2.209271 11 1 0 0.007667 1.484556 -3.474830 12 1 0 -1.847821 -0.535722 -2.320096 13 1 0 0.501263 -1.493374 0.456824 14 1 0 -1.153882 -0.844253 0.124592 15 1 0 -0.579860 1.270054 0.235553 16 1 0 1.169723 0.965160 0.577663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381503 0.000000 3 C 2.412342 1.381491 0.000000 4 C 3.225354 2.802342 2.139626 0.000000 5 C 2.802393 2.778982 2.802869 1.381569 0.000000 6 C 2.139531 2.802670 3.223839 2.412695 1.381445 7 H 1.073936 2.128325 3.376507 4.106594 3.408528 8 H 2.106996 1.076385 2.106830 3.336440 3.140497 9 H 3.336933 3.140812 3.339176 2.106794 1.076402 10 H 2.417363 3.252550 3.464398 2.707504 2.119851 11 H 2.571800 3.410288 4.106575 3.376870 2.128378 12 H 1.074241 2.119947 2.707460 3.469374 3.254042 13 H 3.376592 2.128414 1.073938 2.570845 3.409720 14 H 2.707127 2.119926 1.074258 2.418554 3.253474 15 H 3.471026 3.255395 2.417804 1.074239 2.120481 16 H 4.105629 3.407128 2.571448 1.073953 2.127956 6 7 8 9 10 6 C 0.000000 7 H 2.572184 0.000000 8 H 3.338676 2.426440 0.000000 9 H 2.106755 3.723900 3.132475 0.000000 10 H 1.074247 2.978715 4.019374 3.047980 0.000000 11 H 1.073938 2.552805 3.728381 2.426415 1.808590 12 H 2.416953 1.808561 3.048062 4.019291 2.191442 13 H 4.106055 4.248050 2.426420 3.728043 4.440630 14 H 3.465132 3.760980 3.048024 4.020423 3.366232 15 H 2.709228 4.446857 4.020033 3.048118 2.561971 16 H 3.376419 4.953951 3.721606 2.425182 3.761483 11 12 13 14 15 11 H 0.000000 12 H 2.976200 0.000000 13 H 4.956774 3.761194 0.000000 14 H 4.441665 2.559930 1.808658 0.000000 15 H 3.762731 3.376373 2.975621 2.193651 0.000000 16 H 4.247687 4.444685 2.550653 2.979663 1.808602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071652 1.205075 0.176958 2 6 0 -1.389376 -0.002326 -0.414469 3 6 0 -1.068041 -1.207262 0.179997 4 6 0 1.071582 -1.205207 0.177041 5 6 0 1.389602 0.002394 -0.413970 6 6 0 1.067876 1.207483 0.179867 7 1 0 -1.278846 2.121907 -0.342490 8 1 0 -1.565754 -0.004066 -1.476303 9 1 0 1.566711 0.003872 -1.475700 10 1 0 1.092522 1.279934 1.251385 11 1 0 1.273949 2.126221 -0.336658 12 1 0 -1.098917 1.280368 1.248210 13 1 0 -1.273026 -2.126135 -0.336721 14 1 0 -1.093921 -1.279555 1.251507 15 1 0 1.099726 -1.282025 1.248160 16 1 0 1.277612 -2.121458 -0.343930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352514 3.7597872 2.3809461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8463293845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602801691 A.U. after 9 cycles Convg = 0.4797D-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 0.000031617 -0.000063709 -0.000000895 2 6 -0.000134285 0.000002084 0.000049156 3 6 0.000113982 -0.000023759 -0.000040333 4 6 0.000113297 -0.000038085 -0.000036883 5 6 -0.000084327 0.000043695 0.000051586 6 6 0.000051134 0.000072608 0.000017997 7 1 0.000020386 0.000013882 0.000000212 8 1 -0.000035378 -0.000004371 -0.000004459 9 1 -0.000033251 -0.000002642 -0.000001452 10 1 -0.000001320 0.000039405 -0.000016285 11 1 0.000016417 -0.000038120 0.000002505 12 1 -0.000010815 -0.000022478 -0.000012209 13 1 -0.000007857 -0.000021979 -0.000014734 14 1 0.000010147 0.000017975 0.000015894 15 1 -0.000023187 -0.000034726 -0.000036740 16 1 -0.000026560 0.000060221 0.000026640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134285 RMS 0.000044051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075970 RMS 0.000025691 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10398 0.00862 0.01422 0.01749 0.01781 Eigenvalues --- 0.01978 0.03784 0.04080 0.05256 0.05813 Eigenvalues --- 0.06279 0.06417 0.06540 0.06788 0.07297 Eigenvalues --- 0.07857 0.07973 0.08278 0.08307 0.08682 Eigenvalues --- 0.09788 0.09963 0.14831 0.14974 0.15138 Eigenvalues --- 0.15939 0.19221 0.26056 0.34415 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34446 Eigenvalues --- 0.34525 0.34598 0.36126 0.38409 0.40400 Eigenvalues --- 0.40810 0.458911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.57733 -0.55657 0.16201 0.15234 -0.15134 R10 D6 D41 D5 D33 1 -0.14554 -0.13256 0.11746 -0.11537 0.11230 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04496 0.16201 0.00001 -0.10398 2 R2 -0.55485 -0.55657 0.00002 0.00862 3 R3 0.00242 0.00530 0.00002 0.01422 4 R4 0.00145 0.00462 0.00002 0.01749 5 R5 -0.05255 -0.15134 0.00001 0.01781 6 R6 -0.00106 -0.01493 0.00000 0.01978 7 R7 0.62898 0.57733 0.00005 0.03784 8 R8 -0.00507 -0.00073 -0.00001 0.04080 9 R9 -0.00405 -0.00418 0.00001 0.05256 10 R10 -0.04953 -0.14554 0.00002 0.05813 11 R11 -0.00405 -0.00292 0.00000 0.06279 12 R12 -0.00507 0.00104 0.00000 0.06417 13 R13 0.04688 0.15234 0.00000 0.06540 14 R14 -0.00106 -0.01665 0.00002 0.06788 15 R15 0.00145 0.00451 0.00000 0.07297 16 R16 0.00242 0.00560 0.00000 0.07857 17 A1 0.14223 0.09200 -0.00003 0.07973 18 A2 -0.04529 -0.04957 0.00001 0.08278 19 A3 -0.01296 -0.02606 0.00000 0.08307 20 A4 0.02869 0.00792 0.00000 0.08682 21 A5 -0.02222 0.09858 0.00001 0.09788 22 A6 -0.02066 -0.02500 0.00002 0.09963 23 A7 -0.00649 0.04276 0.00007 0.14831 24 A8 -0.00493 -0.01687 0.00001 0.14974 25 A9 0.00684 -0.01866 0.00006 0.15138 26 A10 -0.09959 -0.11167 -0.00002 0.15939 27 A11 0.04104 0.05095 0.00000 0.19221 28 A12 0.02677 0.00640 0.00015 0.26056 29 A13 -0.02752 0.03853 -0.00001 0.34415 30 A14 -0.03173 -0.07466 0.00000 0.34436 31 A15 0.01418 0.01762 0.00000 0.34436 32 A16 -0.09023 -0.10590 0.00000 0.34438 33 A17 -0.00822 -0.07317 0.00000 0.34440 34 A18 -0.02336 0.03439 0.00000 0.34440 35 A19 0.00894 0.00304 0.00001 0.34446 36 A20 0.02848 0.05572 0.00000 0.34525 37 A21 0.02660 0.01424 0.00000 0.34598 38 A22 0.00001 0.03814 -0.00009 0.36126 39 A23 0.00413 -0.01365 0.00000 0.38409 40 A24 -0.00820 -0.01841 0.00000 0.40400 41 A25 0.11640 0.08117 -0.00001 0.40810 42 A26 -0.02088 0.09876 -0.00010 0.45891 43 A27 0.02874 0.01425 0.000001000.00000 44 A28 -0.00606 -0.03257 0.000001000.00000 45 A29 -0.03622 -0.04017 0.000001000.00000 46 A30 -0.02381 -0.02591 0.000001000.00000 47 D1 0.02141 0.04802 0.000001000.00000 48 D2 0.03375 0.03082 0.000001000.00000 49 D3 0.13563 0.09896 0.000001000.00000 50 D4 0.14797 0.08177 0.000001000.00000 51 D5 -0.03270 -0.11537 0.000001000.00000 52 D6 -0.02036 -0.13256 0.000001000.00000 53 D7 0.00138 0.00085 0.000001000.00000 54 D8 -0.00561 -0.00725 0.000001000.00000 55 D9 0.02014 -0.00496 0.000001000.00000 56 D10 -0.01780 0.01532 0.000001000.00000 57 D11 -0.02479 0.00721 0.000001000.00000 58 D12 0.00095 0.00950 0.000001000.00000 59 D13 0.00504 0.01746 0.000001000.00000 60 D14 -0.00195 0.00935 0.000001000.00000 61 D15 0.02379 0.01165 0.000001000.00000 62 D16 0.09655 0.05998 0.000001000.00000 63 D17 0.18128 0.06625 0.000001000.00000 64 D18 0.00827 -0.09325 0.000001000.00000 65 D19 0.08181 0.07753 0.000001000.00000 66 D20 0.16655 0.08381 0.000001000.00000 67 D21 -0.00646 -0.07569 0.000001000.00000 68 D22 0.00337 -0.01012 0.000001000.00000 69 D23 -0.00478 -0.04586 0.000001000.00000 70 D24 0.01783 -0.04380 0.000001000.00000 71 D25 -0.00263 0.01779 0.000001000.00000 72 D26 -0.01078 -0.01794 0.000001000.00000 73 D27 0.01182 -0.01588 0.000001000.00000 74 D28 0.00135 0.02352 0.000001000.00000 75 D29 -0.00679 -0.01221 0.000001000.00000 76 D30 0.01581 -0.01015 0.000001000.00000 77 D31 -0.08511 -0.03699 0.000001000.00000 78 D32 -0.07119 -0.05087 0.000001000.00000 79 D33 -0.02437 0.11230 0.000001000.00000 80 D34 -0.01046 0.09842 0.000001000.00000 81 D35 -0.16398 -0.04200 0.000001000.00000 82 D36 -0.15006 -0.05588 0.000001000.00000 83 D37 -0.02342 -0.05238 0.000001000.00000 84 D38 0.01916 0.10261 0.000001000.00000 85 D39 -0.12385 -0.10808 0.000001000.00000 86 D40 -0.03482 -0.03753 0.000001000.00000 87 D41 0.00776 0.11746 0.000001000.00000 88 D42 -0.13526 -0.09323 0.000001000.00000 RFO step: Lambda0=6.304888278D-10 Lambda=-4.21749515D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039078 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 -0.00003 0.00000 -0.00005 -0.00005 2.61062 R2 4.04313 0.00007 0.00000 0.00033 0.00033 4.04346 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R4 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R5 2.61064 -0.00005 0.00000 -0.00006 -0.00006 2.61058 R6 2.03407 -0.00003 0.00000 -0.00001 -0.00001 2.03406 R7 4.04331 0.00003 0.00000 -0.00011 -0.00011 4.04320 R8 2.02945 -0.00001 0.00000 -0.00002 -0.00002 2.02942 R9 2.03005 0.00000 0.00000 0.00002 0.00002 2.03007 R10 2.61079 -0.00005 0.00000 -0.00007 -0.00007 2.61072 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02948 0.00000 0.00000 -0.00001 -0.00001 2.02947 R13 2.61055 -0.00003 0.00000 -0.00008 -0.00008 2.61047 R14 2.03410 -0.00003 0.00000 -0.00002 -0.00002 2.03409 R15 2.03003 0.00001 0.00000 0.00004 0.00004 2.03007 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80447 -0.00001 0.00000 0.00008 0.00008 1.80454 A2 2.08827 -0.00001 0.00000 -0.00032 -0.00032 2.08795 A3 2.07411 0.00001 0.00000 0.00037 0.00037 2.07448 A4 1.76463 0.00001 0.00000 -0.00019 -0.00019 1.76445 A5 1.59474 0.00000 0.00000 0.00008 0.00008 1.59482 A6 2.00161 0.00000 0.00000 -0.00002 -0.00002 2.00159 A7 2.12301 0.00008 0.00000 0.00035 0.00035 2.12336 A8 2.05039 -0.00005 0.00000 -0.00019 -0.00019 2.05020 A9 2.05014 -0.00003 0.00000 -0.00008 -0.00008 2.05006 A10 1.80407 0.00000 0.00000 0.00012 0.00012 1.80419 A11 2.08843 0.00000 0.00000 0.00003 0.00003 2.08846 A12 2.07407 0.00000 0.00000 -0.00013 -0.00013 2.07394 A13 1.76301 0.00003 0.00000 0.00032 0.00032 1.76333 A14 1.59633 -0.00003 0.00000 -0.00015 -0.00015 1.59618 A15 2.00175 0.00000 0.00000 -0.00006 -0.00006 2.00169 A16 1.80454 0.00000 0.00000 0.00010 0.00010 1.80464 A17 1.59555 -0.00003 0.00000 -0.00030 -0.00030 1.59525 A18 1.76368 0.00004 0.00000 0.00058 0.00058 1.76427 A19 2.07489 0.00000 0.00000 -0.00022 -0.00022 2.07467 A20 2.08754 0.00000 0.00000 0.00007 0.00007 2.08761 A21 2.00166 0.00000 0.00000 -0.00007 -0.00007 2.00159 A22 2.12351 0.00007 0.00000 0.00012 0.00012 2.12363 A23 2.04995 -0.00004 0.00000 -0.00002 -0.00002 2.04993 A24 2.05006 -0.00003 0.00000 0.00000 0.00000 2.05006 A25 1.80424 -0.00001 0.00000 -0.00003 -0.00003 1.80421 A26 1.59517 0.00001 0.00000 0.00027 0.00027 1.59544 A27 1.76419 0.00000 0.00000 -0.00038 -0.00038 1.76381 A28 2.07403 0.00001 0.00000 0.00013 0.00013 2.07416 A29 2.08844 0.00000 0.00000 -0.00005 -0.00005 2.08839 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.12961 -0.00004 0.00000 -0.00063 -0.00063 1.12898 D2 -1.63847 -0.00002 0.00000 -0.00085 -0.00085 -1.63932 D3 3.07223 -0.00003 0.00000 -0.00096 -0.00096 3.07127 D4 0.30415 -0.00002 0.00000 -0.00118 -0.00118 0.30297 D5 -0.60103 -0.00003 0.00000 -0.00089 -0.00089 -0.60191 D6 2.91408 -0.00002 0.00000 -0.00111 -0.00111 2.91297 D7 0.00271 -0.00001 0.00000 0.00046 0.00046 0.00317 D8 -2.09359 -0.00001 0.00000 0.00025 0.00025 -2.09334 D9 2.17377 -0.00001 0.00000 0.00024 0.00024 2.17401 D10 -2.16844 0.00000 0.00000 0.00086 0.00086 -2.16758 D11 2.01844 0.00000 0.00000 0.00065 0.00065 2.01909 D12 0.00262 0.00000 0.00000 0.00064 0.00064 0.00326 D13 2.09901 0.00000 0.00000 0.00088 0.00088 2.09990 D14 0.00271 0.00000 0.00000 0.00067 0.00067 0.00338 D15 -2.01311 0.00000 0.00000 0.00066 0.00066 -2.01245 D16 -1.13255 0.00004 0.00000 0.00035 0.00035 -1.13220 D17 -3.07295 0.00000 0.00000 -0.00015 -0.00015 -3.07310 D18 0.59972 0.00001 0.00000 0.00020 0.00020 0.59992 D19 1.63558 0.00002 0.00000 0.00054 0.00054 1.63613 D20 -0.30482 -0.00002 0.00000 0.00005 0.00005 -0.30477 D21 -2.91533 -0.00001 0.00000 0.00039 0.00039 -2.91494 D22 0.00357 -0.00001 0.00000 0.00006 0.00006 0.00363 D23 2.10093 -0.00003 0.00000 -0.00024 -0.00024 2.10069 D24 -2.16640 -0.00003 0.00000 -0.00031 -0.00031 -2.16671 D25 2.17406 0.00000 0.00000 0.00027 0.00027 2.17433 D26 -2.01177 -0.00001 0.00000 -0.00003 -0.00003 -2.01180 D27 0.00408 -0.00001 0.00000 -0.00010 -0.00010 0.00399 D28 -2.09309 0.00000 0.00000 0.00022 0.00022 -2.09287 D29 0.00427 -0.00002 0.00000 -0.00008 -0.00008 0.00419 D30 2.02013 -0.00002 0.00000 -0.00015 -0.00015 2.01998 D31 1.12868 -0.00002 0.00000 -0.00015 -0.00015 1.12853 D32 -1.63933 -0.00001 0.00000 -0.00046 -0.00046 -1.63979 D33 -0.60321 0.00002 0.00000 0.00022 0.00022 -0.60299 D34 2.91196 0.00003 0.00000 -0.00009 -0.00009 2.91187 D35 3.06982 0.00003 0.00000 0.00068 0.00068 3.07051 D36 0.30181 0.00004 0.00000 0.00037 0.00037 0.30218 D37 -1.13167 0.00003 0.00000 -0.00005 -0.00005 -1.13171 D38 0.59931 0.00004 0.00000 0.00030 0.00030 0.59961 D39 -3.07366 0.00004 0.00000 0.00047 0.00047 -3.07319 D40 1.63632 0.00002 0.00000 0.00026 0.00026 1.63658 D41 -2.91588 0.00002 0.00000 0.00060 0.00060 -2.91528 D42 -0.30567 0.00002 0.00000 0.00078 0.00078 -0.30490 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.105629D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1395 3.3639 1.5481 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 1.5481 3.8219 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3816 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3883 60.9904 112.6778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.649 121.8645 109.763 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8379 121.6623 109.7399 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.1061 98.0415 108.2013 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3722 111.9936 109.6154 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6836 116.4727 106.6532 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6394 125.2999 125.2999 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.4785 118.9734 115.7225 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4643 115.7225 118.9734 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3658 100.0 56.1732 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6583 109.763 121.8645 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8356 109.7399 121.6623 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0128 114.4446 106.9321 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4631 116.0172 107.3548 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6917 106.6532 116.4727 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3923 100.0 58.8747 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4184 109.6154 110.0706 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0516 108.2013 101.8122 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8825 116.1255 121.6623 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6072 115.7975 121.8645 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6865 106.6532 116.4727 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.668 125.2999 125.2999 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.4534 115.7225 118.9734 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.46 118.9734 115.7225 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3751 60.9904 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3967 111.9936 109.6154 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0809 98.0415 108.2013 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8334 121.6623 116.1255 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6589 121.8645 115.7975 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6858 116.4727 106.6532 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7217 98.5884 118.5894 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8775 -80.632 -60.6535 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0259 179.5936 -120.7569 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4268 0.3732 60.0002 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4363 -0.6843 -3.8556 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9646 -179.9047 176.9015 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.1554 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9541 -115.0464 -122.515 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.5479 122.0932 121.5443 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.2423 -122.0932 -121.5443 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.6482 122.8604 115.9407 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.1503 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.2646 115.0464 122.515 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.1551 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.3428 -122.8604 -115.9407 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.8902 -118.5894 -89.8081 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0669 120.7569 -179.5936 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3617 3.8556 0.6843 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.7118 60.6535 89.4122 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4649 -60.0002 -0.3732 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.0363 -176.9015 179.9047 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.2045 0.0 2.7761 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.3743 122.515 118.384 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.1257 -121.5443 -117.4722 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.5642 117.2134 120.1808 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.2661 -120.2717 -124.2113 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.234 -4.331 -0.0675 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.925 -117.8852 -114.1337 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.2448 4.6298 1.4742 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.7448 120.5704 125.6179 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.6686 118.5894 94.9745 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9269 -60.6535 -84.2459 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.5615 0.8045 -0.6843 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.843 -178.4384 -179.9047 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.888 -125.4652 179.5936 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.2924 55.2919 0.3732 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8397 -98.5884 -118.5894 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.338 0.6843 -0.8045 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.1079 -179.5936 125.4652 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.7545 80.632 60.6535 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.0678 179.9047 178.4384 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.5137 -0.3732 -55.2919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827660 -0.769933 -2.561780 2 6 0 -0.034116 -1.363202 -1.599038 3 6 0 -0.173951 -1.061751 -0.258109 4 6 0 0.384434 1.001105 -0.154051 5 6 0 0.686547 1.317340 -1.464568 6 6 0 -0.274829 1.294250 -2.456340 7 1 0 -0.649368 -0.979072 -3.599957 8 1 0 0.904391 -1.782558 -1.918334 9 1 0 1.715974 1.239280 -1.769246 10 1 0 -1.280969 1.578235 -2.209271 11 1 0 0.007667 1.484556 -3.474830 12 1 0 -1.847821 -0.535722 -2.320096 13 1 0 0.501263 -1.493374 0.456824 14 1 0 -1.153882 -0.844253 0.124592 15 1 0 -0.579860 1.270054 0.235553 16 1 0 1.169723 0.965160 0.577663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381503 0.000000 3 C 2.412342 1.381491 0.000000 4 C 3.225354 2.802342 2.139626 0.000000 5 C 2.802393 2.778982 2.802869 1.381569 0.000000 6 C 2.139531 2.802670 3.223839 2.412695 1.381445 7 H 1.073936 2.128325 3.376507 4.106594 3.408528 8 H 2.106996 1.076385 2.106830 3.336440 3.140497 9 H 3.336933 3.140812 3.339176 2.106794 1.076402 10 H 2.417363 3.252550 3.464398 2.707504 2.119851 11 H 2.571800 3.410288 4.106575 3.376870 2.128378 12 H 1.074241 2.119947 2.707460 3.469374 3.254042 13 H 3.376592 2.128414 1.073938 2.570845 3.409720 14 H 2.707127 2.119926 1.074258 2.418554 3.253474 15 H 3.471026 3.255395 2.417804 1.074239 2.120481 16 H 4.105629 3.407128 2.571448 1.073953 2.127956 6 7 8 9 10 6 C 0.000000 7 H 2.572184 0.000000 8 H 3.338676 2.426440 0.000000 9 H 2.106755 3.723900 3.132475 0.000000 10 H 1.074247 2.978715 4.019374 3.047980 0.000000 11 H 1.073938 2.552805 3.728381 2.426415 1.808590 12 H 2.416953 1.808561 3.048062 4.019291 2.191442 13 H 4.106055 4.248050 2.426420 3.728043 4.440630 14 H 3.465132 3.760980 3.048024 4.020423 3.366232 15 H 2.709228 4.446857 4.020033 3.048118 2.561971 16 H 3.376419 4.953951 3.721606 2.425182 3.761483 11 12 13 14 15 11 H 0.000000 12 H 2.976200 0.000000 13 H 4.956774 3.761194 0.000000 14 H 4.441665 2.559930 1.808658 0.000000 15 H 3.762731 3.376373 2.975621 2.193651 0.000000 16 H 4.247687 4.444685 2.550653 2.979663 1.808602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071652 1.205075 0.176958 2 6 0 -1.389376 -0.002326 -0.414469 3 6 0 -1.068041 -1.207262 0.179997 4 6 0 1.071582 -1.205207 0.177041 5 6 0 1.389602 0.002394 -0.413970 6 6 0 1.067876 1.207483 0.179867 7 1 0 -1.278846 2.121907 -0.342490 8 1 0 -1.565754 -0.004066 -1.476303 9 1 0 1.566711 0.003872 -1.475700 10 1 0 1.092522 1.279934 1.251385 11 1 0 1.273949 2.126221 -0.336658 12 1 0 -1.098917 1.280368 1.248210 13 1 0 -1.273026 -2.126135 -0.336721 14 1 0 -1.093921 -1.279555 1.251507 15 1 0 1.099726 -1.282025 1.248160 16 1 0 1.277612 -2.121458 -0.343930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352514 3.7597872 2.3809461 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09242 -1.03907 -0.94468 -0.87848 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66475 -0.62737 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54062 -0.52292 -0.50438 -0.48526 Alpha occ. eigenvalues -- -0.47665 -0.31354 -0.29207 Alpha virt. eigenvalues -- 0.14556 0.17080 0.26438 0.28736 0.30579 Alpha virt. eigenvalues -- 0.31841 0.34069 0.35699 0.37630 0.38685 Alpha virt. eigenvalues -- 0.38927 0.42537 0.43027 0.48100 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63297 0.84111 0.87172 0.96821 Alpha virt. eigenvalues -- 0.96905 0.98626 1.00493 1.01011 1.07032 Alpha virt. eigenvalues -- 1.08310 1.09468 1.12985 1.16188 1.18649 Alpha virt. eigenvalues -- 1.25694 1.25784 1.31738 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37291 1.37359 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46667 1.47399 1.61237 1.78612 Alpha virt. eigenvalues -- 1.84845 1.86685 1.97388 2.11110 2.63477 Alpha virt. eigenvalues -- 2.69642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342489 0.439245 -0.105971 -0.020025 -0.033046 0.081093 2 C 0.439245 5.282187 0.439230 -0.033060 -0.086190 -0.033032 3 C -0.105971 0.439230 5.342292 0.081152 -0.033046 -0.020028 4 C -0.020025 -0.033060 0.081152 5.342375 0.439252 -0.105865 5 C -0.033046 -0.086190 -0.033046 0.439252 5.282163 0.439228 6 C 0.081093 -0.033032 -0.020028 -0.105865 0.439228 5.342321 7 H 0.392461 -0.044198 0.003250 0.000120 0.000415 -0.009489 8 H -0.043409 0.407737 -0.043439 0.000475 -0.000293 0.000476 9 H 0.000466 -0.000294 0.000484 -0.043456 0.407768 -0.043466 10 H -0.016328 -0.000074 0.000338 0.000918 -0.054352 0.395202 11 H -0.009519 0.000415 0.000121 0.003245 -0.044176 0.392446 12 H 0.395204 -0.054323 0.000902 0.000333 -0.000073 -0.016312 13 H 0.003249 -0.044191 0.392443 -0.009540 0.000417 0.000120 14 H 0.000906 -0.054332 0.395207 -0.016256 -0.000075 0.000335 15 H 0.000327 -0.000077 -0.016253 0.395172 -0.054207 0.000901 16 H 0.000120 0.000420 -0.009504 0.392453 -0.044281 0.003253 7 8 9 10 11 12 1 C 0.392461 -0.043409 0.000466 -0.016328 -0.009519 0.395204 2 C -0.044198 0.407737 -0.000294 -0.000074 0.000415 -0.054323 3 C 0.003250 -0.043439 0.000484 0.000338 0.000121 0.000902 4 C 0.000120 0.000475 -0.043456 0.000918 0.003245 0.000333 5 C 0.000415 -0.000293 0.407768 -0.054352 -0.044176 -0.000073 6 C -0.009489 0.000476 -0.043466 0.395202 0.392446 -0.016312 7 H 0.468320 -0.002364 -0.000006 0.000229 -0.000081 -0.023484 8 H -0.002364 0.469653 0.000042 -0.000006 -0.000007 0.002371 9 H -0.000006 0.000042 0.469735 0.002375 -0.002363 -0.000006 10 H 0.000229 -0.000006 0.002375 0.477522 -0.023477 -0.001579 11 H -0.000081 -0.000007 -0.002363 -0.023477 0.468285 0.000225 12 H -0.023484 0.002371 -0.000006 -0.001579 0.000225 0.477421 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002373 -0.000006 -0.000069 -0.000004 0.001750 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000906 0.000327 0.000120 2 C -0.044191 -0.054332 -0.000077 0.000420 3 C 0.392443 0.395207 -0.016253 -0.009504 4 C -0.009540 -0.016256 0.395172 0.392453 5 C 0.000417 -0.000075 -0.054207 -0.044281 6 C 0.000120 0.000335 0.000901 0.003253 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002374 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001750 -0.000069 -0.000004 13 H 0.468282 -0.023474 0.000223 -0.000083 14 H -0.023474 0.477431 -0.001570 0.000229 15 H 0.000223 -0.001570 0.477261 -0.023488 16 H -0.000083 0.000229 -0.023488 0.468443 Mulliken atomic charges: 1 1 C -0.427263 2 C -0.219466 3 C -0.427177 4 C -0.427294 5 C -0.219503 6 C -0.427183 7 H 0.214921 8 H 0.208767 9 H 0.208739 10 H 0.217590 11 H 0.214978 12 H 0.217673 13 H 0.215015 14 H 0.217584 15 H 0.217707 16 H 0.214910 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005332 2 C -0.010699 3 C 0.005422 4 C 0.005323 5 C -0.010764 6 C 0.005386 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.6838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0004 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8278 YY= -35.7167 ZZ= -36.1413 XY= -0.0089 XZ= -0.0017 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9325 YY= 3.1786 ZZ= 2.7540 XY= -0.0089 XZ= -0.0017 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= 0.0041 ZZZ= 1.4107 XYY= -0.0029 XXY= 0.0064 XXZ= -2.2383 XZZ= -0.0002 YZZ= -0.0060 YYZ= -1.4208 XYZ= -0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0500 YYYY= -307.7140 ZZZZ= -89.1626 XXXY= -0.0635 XXXZ= -0.0124 YYYX= 0.0133 YYYZ= 0.0029 ZZZX= -0.0008 ZZZY= -0.0018 XXYY= -116.4503 XXZZ= -75.9817 YYZZ= -68.2348 XXYZ= -0.0112 YYXZ= -0.0003 ZZXY= -0.0253 N-N= 2.288463293845D+02 E-N=-9.960383003305D+02 KE= 2.312135431637D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2012\0\\# o pt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-0 .8276603911,-0.7699334933,-2.5617795956\C,-0.0341160076,-1.363201969,- 1.5990378426\C,-0.1739512699,-1.061751123,-0.2581089078\C,0.3844341812 ,1.0011053307,-0.154050672\C,0.6865472507,1.3173398364,-1.4645682043\C ,-0.2748294159,1.2942500185,-2.4563399318\H,-0.6493680075,-0.979072065 6,-3.5999565794\H,0.9043908469,-1.7825577397,-1.9183338993\H,1.7159737 984,1.2392802952,-1.7692455654\H,-1.2809691598,1.5782349587,-2.2092714 743\H,0.00766712,1.4845556315,-3.474830171\H,-1.8478210008,-0.53572190 62,-2.3200959578\H,0.5012631592,-1.4933736108,0.4568241623\H,-1.153882 3518,-0.8442527039,0.1245917981\H,-0.579860465,1.2700535324,0.23555328 8\H,1.169722833,0.9651601982,0.5776625127\\Version=EM64L-G09RevC.01\St ate=1-A\HF=-231.6028017\RMSD=4.797e-09\RMSF=4.405e-05\Dipole=-0.057815 9,0.0143177,0.018473\Quadrupole=1.636154,-3.9555388,2.3193848,-1.62695 39,0.0000324,-0.3424896\PG=C01 [X(C6H10)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 2 minutes 52.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:35:27 2012. 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=1/1,2,3; 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: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8276603911,-0.7699334933,-2.5617795956 C,0,-0.0341160076,-1.363201969,-1.5990378426 C,0,-0.1739512699,-1.061751123,-0.2581089078 C,0,0.3844341812,1.0011053307,-0.154050672 C,0,0.6865472507,1.3173398364,-1.4645682043 C,0,-0.2748294159,1.2942500185,-2.4563399318 H,0,-0.6493680075,-0.9790720656,-3.5999565794 H,0,0.9043908469,-1.7825577397,-1.9183338993 H,0,1.7159737984,1.2392802952,-1.7692455654 H,0,-1.2809691598,1.5782349587,-2.2092714743 H,0,0.00766712,1.4845556315,-3.474830171 H,0,-1.8478210008,-0.5357219062,-2.3200959578 H,0,0.5012631592,-1.4933736108,0.4568241623 H,0,-1.1538823518,-0.8442527039,0.1245917981 H,0,-0.579860465,1.2700535324,0.235553288 H,0,1.169722833,0.9651601982,0.5776625127 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3816 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.074 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3883 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.649 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8379 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.1061 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3722 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6836 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6394 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4785 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4643 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3658 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6583 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8356 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0128 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4631 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6917 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3923 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4184 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0516 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8825 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6072 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6865 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.668 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4534 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.46 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3751 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3967 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0809 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8334 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6589 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6858 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8775 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0259 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4268 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4363 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9646 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.1554 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9541 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.5479 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.2423 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.6482 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.1503 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.2646 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.1551 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.3428 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.8902 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0669 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3617 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.7118 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4649 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.0363 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.2045 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.3743 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.1257 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.5642 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.2661 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.234 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.925 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.2448 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.7448 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.6686 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9269 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.5615 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.843 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.888 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2924 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8397 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.338 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.1079 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.7545 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.0678 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.5137 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827660 -0.769933 -2.561780 2 6 0 -0.034116 -1.363202 -1.599038 3 6 0 -0.173951 -1.061751 -0.258109 4 6 0 0.384434 1.001105 -0.154051 5 6 0 0.686547 1.317340 -1.464568 6 6 0 -0.274829 1.294250 -2.456340 7 1 0 -0.649368 -0.979072 -3.599957 8 1 0 0.904391 -1.782558 -1.918334 9 1 0 1.715974 1.239280 -1.769246 10 1 0 -1.280969 1.578235 -2.209271 11 1 0 0.007667 1.484556 -3.474830 12 1 0 -1.847821 -0.535722 -2.320096 13 1 0 0.501263 -1.493374 0.456824 14 1 0 -1.153882 -0.844253 0.124592 15 1 0 -0.579860 1.270054 0.235553 16 1 0 1.169723 0.965160 0.577663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381503 0.000000 3 C 2.412342 1.381491 0.000000 4 C 3.225354 2.802342 2.139626 0.000000 5 C 2.802393 2.778982 2.802869 1.381569 0.000000 6 C 2.139531 2.802670 3.223839 2.412695 1.381445 7 H 1.073936 2.128325 3.376507 4.106594 3.408528 8 H 2.106996 1.076385 2.106830 3.336440 3.140497 9 H 3.336933 3.140812 3.339176 2.106794 1.076402 10 H 2.417363 3.252550 3.464398 2.707504 2.119851 11 H 2.571800 3.410288 4.106575 3.376870 2.128378 12 H 1.074241 2.119947 2.707460 3.469374 3.254042 13 H 3.376592 2.128414 1.073938 2.570845 3.409720 14 H 2.707127 2.119926 1.074258 2.418554 3.253474 15 H 3.471026 3.255395 2.417804 1.074239 2.120481 16 H 4.105629 3.407128 2.571448 1.073953 2.127956 6 7 8 9 10 6 C 0.000000 7 H 2.572184 0.000000 8 H 3.338676 2.426440 0.000000 9 H 2.106755 3.723900 3.132475 0.000000 10 H 1.074247 2.978715 4.019374 3.047980 0.000000 11 H 1.073938 2.552805 3.728381 2.426415 1.808590 12 H 2.416953 1.808561 3.048062 4.019291 2.191442 13 H 4.106055 4.248050 2.426420 3.728043 4.440630 14 H 3.465132 3.760980 3.048024 4.020423 3.366232 15 H 2.709228 4.446857 4.020033 3.048118 2.561971 16 H 3.376419 4.953951 3.721606 2.425182 3.761483 11 12 13 14 15 11 H 0.000000 12 H 2.976200 0.000000 13 H 4.956774 3.761194 0.000000 14 H 4.441665 2.559930 1.808658 0.000000 15 H 3.762731 3.376373 2.975621 2.193651 0.000000 16 H 4.247687 4.444685 2.550653 2.979663 1.808602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071652 1.205075 0.176958 2 6 0 -1.389376 -0.002326 -0.414469 3 6 0 -1.068041 -1.207262 0.179997 4 6 0 1.071582 -1.205207 0.177041 5 6 0 1.389602 0.002394 -0.413970 6 6 0 1.067876 1.207483 0.179867 7 1 0 -1.278846 2.121907 -0.342490 8 1 0 -1.565754 -0.004066 -1.476303 9 1 0 1.566711 0.003872 -1.475700 10 1 0 1.092522 1.279934 1.251385 11 1 0 1.273949 2.126221 -0.336658 12 1 0 -1.098917 1.280368 1.248210 13 1 0 -1.273026 -2.126135 -0.336721 14 1 0 -1.093921 -1.279555 1.251507 15 1 0 1.099726 -1.282025 1.248160 16 1 0 1.277612 -2.121458 -0.343930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352514 3.7597872 2.3809461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8463293845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602801691 A.U. after 1 cycles Convg = 0.9793D-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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.94D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-12 3.86D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-14 4.84D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-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= 4.27D-03 2.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.93D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.67D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09242 -1.03907 -0.94468 -0.87848 Alpha occ. eigenvalues -- -0.77586 -0.72506 -0.66475 -0.62737 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54062 -0.52292 -0.50438 -0.48526 Alpha occ. eigenvalues -- -0.47665 -0.31354 -0.29207 Alpha virt. eigenvalues -- 0.14556 0.17080 0.26438 0.28736 0.30579 Alpha virt. eigenvalues -- 0.31841 0.34069 0.35699 0.37630 0.38685 Alpha virt. eigenvalues -- 0.38927 0.42537 0.43027 0.48100 0.53548 Alpha virt. eigenvalues -- 0.59314 0.63297 0.84111 0.87172 0.96821 Alpha virt. eigenvalues -- 0.96905 0.98626 1.00493 1.01011 1.07032 Alpha virt. eigenvalues -- 1.08310 1.09468 1.12985 1.16188 1.18649 Alpha virt. eigenvalues -- 1.25694 1.25784 1.31738 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37291 1.37359 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46667 1.47399 1.61237 1.78612 Alpha virt. eigenvalues -- 1.84845 1.86685 1.97388 2.11110 2.63477 Alpha virt. eigenvalues -- 2.69642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342489 0.439245 -0.105971 -0.020025 -0.033046 0.081093 2 C 0.439245 5.282188 0.439230 -0.033060 -0.086190 -0.033032 3 C -0.105971 0.439230 5.342292 0.081152 -0.033046 -0.020028 4 C -0.020025 -0.033060 0.081152 5.342375 0.439252 -0.105865 5 C -0.033046 -0.086190 -0.033046 0.439252 5.282163 0.439228 6 C 0.081093 -0.033032 -0.020028 -0.105865 0.439228 5.342321 7 H 0.392461 -0.044198 0.003250 0.000120 0.000415 -0.009489 8 H -0.043409 0.407737 -0.043439 0.000475 -0.000293 0.000476 9 H 0.000466 -0.000294 0.000484 -0.043456 0.407768 -0.043466 10 H -0.016328 -0.000074 0.000338 0.000918 -0.054352 0.395202 11 H -0.009519 0.000415 0.000121 0.003245 -0.044176 0.392446 12 H 0.395204 -0.054323 0.000902 0.000333 -0.000073 -0.016312 13 H 0.003249 -0.044191 0.392443 -0.009540 0.000417 0.000120 14 H 0.000906 -0.054332 0.395207 -0.016256 -0.000075 0.000335 15 H 0.000327 -0.000077 -0.016253 0.395172 -0.054207 0.000901 16 H 0.000120 0.000420 -0.009504 0.392453 -0.044281 0.003253 7 8 9 10 11 12 1 C 0.392461 -0.043409 0.000466 -0.016328 -0.009519 0.395204 2 C -0.044198 0.407737 -0.000294 -0.000074 0.000415 -0.054323 3 C 0.003250 -0.043439 0.000484 0.000338 0.000121 0.000902 4 C 0.000120 0.000475 -0.043456 0.000918 0.003245 0.000333 5 C 0.000415 -0.000293 0.407768 -0.054352 -0.044176 -0.000073 6 C -0.009489 0.000476 -0.043466 0.395202 0.392446 -0.016312 7 H 0.468320 -0.002364 -0.000006 0.000229 -0.000081 -0.023484 8 H -0.002364 0.469653 0.000042 -0.000006 -0.000007 0.002371 9 H -0.000006 0.000042 0.469735 0.002375 -0.002363 -0.000006 10 H 0.000229 -0.000006 0.002375 0.477522 -0.023477 -0.001579 11 H -0.000081 -0.000007 -0.002363 -0.023477 0.468285 0.000225 12 H -0.023484 0.002371 -0.000006 -0.001579 0.000225 0.477421 13 H -0.000059 -0.002362 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000028 0.002373 -0.000006 -0.000069 -0.000004 0.001750 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000906 0.000327 0.000120 2 C -0.044191 -0.054332 -0.000077 0.000420 3 C 0.392443 0.395207 -0.016253 -0.009504 4 C -0.009540 -0.016256 0.395172 0.392453 5 C 0.000417 -0.000075 -0.054207 -0.044281 6 C 0.000120 0.000335 0.000901 0.003253 7 H -0.000059 -0.000028 -0.000004 -0.000001 8 H -0.002362 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002374 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001750 -0.000069 -0.000004 13 H 0.468282 -0.023474 0.000223 -0.000083 14 H -0.023474 0.477431 -0.001570 0.000229 15 H 0.000223 -0.001570 0.477261 -0.023488 16 H -0.000083 0.000229 -0.023488 0.468443 Mulliken atomic charges: 1 1 C -0.427263 2 C -0.219466 3 C -0.427177 4 C -0.427294 5 C -0.219503 6 C -0.427183 7 H 0.214921 8 H 0.208767 9 H 0.208739 10 H 0.217590 11 H 0.214978 12 H 0.217673 13 H 0.215015 14 H 0.217584 15 H 0.217707 16 H 0.214910 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005332 2 C -0.010699 3 C 0.005422 4 C 0.005323 5 C -0.010764 6 C 0.005386 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064078 2 C -0.169009 3 C 0.064577 4 C 0.064086 5 C -0.168988 6 C 0.064663 7 H 0.004920 8 H 0.022999 9 H 0.022927 10 H 0.003654 11 H 0.004996 12 H 0.003760 13 H 0.005060 14 H 0.003644 15 H 0.003800 16 H 0.004835 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072758 2 C -0.146010 3 C 0.073280 4 C 0.072721 5 C -0.146061 6 C 0.073312 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.6838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0004 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8278 YY= -35.7167 ZZ= -36.1413 XY= -0.0089 XZ= -0.0017 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9325 YY= 3.1786 ZZ= 2.7540 XY= -0.0089 XZ= -0.0017 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0016 YYY= 0.0041 ZZZ= 1.4107 XYY= -0.0029 XXY= 0.0064 XXZ= -2.2383 XZZ= -0.0002 YZZ= -0.0060 YYZ= -1.4208 XYZ= -0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0500 YYYY= -307.7140 ZZZZ= -89.1626 XXXY= -0.0635 XXXZ= -0.0124 YYYX= 0.0133 YYYZ= 0.0029 ZZZX= -0.0008 ZZZY= -0.0018 XXYY= -116.4503 XXZZ= -75.9817 YYZZ= -68.2348 XXYZ= -0.0112 YYXZ= -0.0003 ZZXY= -0.0253 N-N= 2.288463293845D+02 E-N=-9.960383007446D+02 KE= 2.312135433013D+02 Exact polarizability: 63.724 -0.025 74.227 -0.004 0.001 50.341 Approx polarizability: 59.543 -0.029 74.145 -0.002 0.000 47.606 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 --- -840.2605 -3.5031 -0.0007 -0.0004 -0.0003 0.7726 Low frequencies --- 6.2725 155.4209 382.3252 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -840.2605 155.4209 382.3252 Red. masses -- 8.4552 2.2247 5.3978 Frc consts -- 3.5172 0.0317 0.4649 IR Inten -- 1.6339 0.0000 0.0619 Raman Activ -- 27.0591 0.1928 41.9563 Depolar (P) -- 0.7500 0.7500 0.1864 Depolar (U) -- 0.8571 0.8571 0.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.3469 442.0466 459.4606 Red. masses -- 4.5463 2.1416 2.1122 Frc consts -- 0.4187 0.2466 0.2627 IR Inten -- 0.0000 12.2348 0.2139 Raman Activ -- 21.0681 18.1791 1.6880 Depolar (P) -- 0.7500 0.7500 0.1336 Depolar (U) -- 0.8571 0.8571 0.2358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.02 -0.04 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.08 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.02 -0.04 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.06 -0.07 -0.06 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.12 0.00 0.15 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.06 0.07 -0.06 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.04 -0.01 -0.04 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.13 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.41 0.00 0.19 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.14 0.31 -0.07 11 1 -0.23 -0.16 -0.03 -0.04 0.00 -0.09 0.02 -0.03 -0.22 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.20 0.08 -0.04 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.04 0.01 -0.05 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.20 -0.08 -0.04 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 -0.14 -0.31 -0.07 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.02 0.03 -0.21 7 8 9 A A A Frequencies -- 460.0312 494.3825 858.7125 Red. masses -- 1.7453 1.8140 1.4365 Frc consts -- 0.2176 0.2612 0.6241 IR Inten -- 2.5669 0.0403 0.1594 Raman Activ -- 0.7262 8.1812 5.1353 Depolar (P) -- 0.5741 0.2002 0.7299 Depolar (U) -- 0.7294 0.3336 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.04 -0.05 0.09 -0.02 0.00 0.04 -0.01 2 6 -0.01 0.00 0.15 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.00 -0.10 -0.04 -0.05 -0.09 -0.02 0.00 -0.03 -0.02 4 6 -0.03 0.07 0.01 0.05 -0.09 -0.02 0.00 -0.03 -0.02 5 6 0.06 0.00 -0.09 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.03 -0.07 0.01 0.05 0.08 -0.02 0.00 0.04 -0.01 7 1 0.03 -0.04 -0.30 0.01 -0.03 -0.25 -0.39 0.03 0.12 8 1 0.01 0.00 0.14 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.24 0.00 -0.05 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.13 -0.30 0.03 0.12 0.32 -0.04 -0.19 -0.07 0.00 11 1 0.04 0.03 0.23 -0.01 -0.03 -0.25 0.39 0.03 0.12 12 1 -0.04 0.40 -0.06 -0.12 0.32 -0.04 0.19 -0.07 0.00 13 1 0.02 0.04 -0.30 0.01 0.03 -0.25 -0.36 -0.03 0.13 14 1 -0.04 -0.40 -0.06 -0.12 -0.32 -0.04 0.23 0.08 -0.01 15 1 -0.13 0.30 0.03 0.12 -0.32 -0.04 -0.23 0.08 -0.01 16 1 0.04 -0.03 0.23 -0.01 0.03 -0.25 0.37 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4569 872.2801 886.1385 Red. masses -- 1.2612 1.4575 1.0881 Frc consts -- 0.5566 0.6534 0.5034 IR Inten -- 15.9040 71.9407 7.4307 Raman Activ -- 1.1466 6.2343 0.6278 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 -0.01 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.02 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.26 -0.06 -0.05 -0.40 -0.02 0.04 -0.37 0.07 0.20 8 1 0.02 -0.06 -0.01 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.38 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.14 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.05 -0.36 0.01 -0.04 0.37 0.07 0.20 12 1 -0.38 0.12 0.03 0.11 -0.01 -0.02 0.18 -0.18 -0.01 13 1 0.32 -0.06 0.04 -0.37 0.01 0.04 0.37 0.07 -0.20 14 1 0.36 0.12 -0.03 0.14 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.11 -0.01 0.02 0.18 -0.18 0.01 16 1 -0.29 -0.06 0.04 -0.39 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.3206 1085.2767 1105.7931 Red. masses -- 1.2297 1.0421 1.8289 Frc consts -- 0.6977 0.7232 1.3176 IR Inten -- 0.0000 0.0000 2.6559 Raman Activ -- 0.7812 3.8345 7.1776 Depolar (P) -- 0.7498 0.7500 0.0465 Depolar (U) -- 0.8570 0.8571 0.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.16 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3052 1131.1135 1160.7639 Red. masses -- 1.0766 1.9137 1.2588 Frc consts -- 0.7947 1.4426 0.9993 IR Inten -- 0.2064 26.4095 0.1562 Raman Activ -- 0.0002 0.1136 19.2326 Depolar (P) -- 0.7410 0.7500 0.3210 Depolar (U) -- 0.8512 0.8571 0.4860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.16 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.12 0.00 0.00 10 1 0.25 -0.25 -0.01 0.18 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.16 0.05 -0.31 -0.27 -0.35 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.16 0.05 -0.31 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.18 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.16 -0.15 0.05 0.32 -0.27 -0.35 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.6403 1188.2324 1198.2717 Red. masses -- 1.2206 1.2191 1.2364 Frc consts -- 0.9721 1.0141 1.0460 IR Inten -- 31.5513 0.0001 0.0001 Raman Activ -- 2.9867 5.4266 6.9379 Depolar (P) -- 0.7494 0.1487 0.7500 Depolar (U) -- 0.8568 0.2588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.02 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.02 0.36 0.02 0.00 13 1 -0.34 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.37 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.02 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5533 1396.3158 1403.1117 Red. masses -- 1.2708 1.4491 2.0924 Frc consts -- 1.1118 1.6646 2.4271 IR Inten -- 20.3785 3.5306 2.1058 Raman Activ -- 3.2336 7.0514 2.6209 Depolar (P) -- 0.7500 0.7499 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.01 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.01 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.07 -0.42 -0.07 11 1 -0.14 -0.05 -0.10 0.12 -0.09 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.05 0.40 0.06 13 1 -0.13 -0.05 0.10 0.12 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.07 -0.42 0.07 15 1 -0.44 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.06 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.16 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6591 1423.3205 1582.8942 Red. masses -- 1.8754 1.3475 1.3356 Frc consts -- 2.2207 1.6083 1.9716 IR Inten -- 0.1060 0.0002 10.4066 Raman Activ -- 9.9462 8.8420 0.0173 Depolar (P) -- 0.0498 0.7495 0.7500 Depolar (U) -- 0.0949 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.09 -0.02 -0.04 -0.05 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.02 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.01 -0.01 0.16 0.00 -0.63 0.00 0.00 -0.49 0.00 10 1 0.20 -0.38 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.02 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.40 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.11 -0.08 0.06 -0.02 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.6882 1671.4179 1686.9770 Red. masses -- 1.1985 1.2690 1.4816 Frc consts -- 1.8071 2.0887 2.4843 IR Inten -- 0.0002 0.5768 0.6883 Raman Activ -- 9.3252 3.5440 22.4579 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.05 0.01 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.03 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.03 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.10 0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.05 0.01 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.03 -0.16 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 10 1 0.05 0.26 -0.03 -0.04 -0.32 0.06 -0.07 -0.23 0.03 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.33 -0.06 -0.03 -0.16 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.07 -0.23 0.03 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.05 -0.12 0.36 14 1 -0.05 -0.26 -0.03 -0.04 -0.32 -0.06 -0.11 -0.42 -0.07 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.11 -0.42 -0.07 16 1 0.03 0.20 -0.30 0.03 0.16 -0.33 0.05 -0.12 0.36 31 32 33 A A A Frequencies -- 1687.1523 1747.3496 3301.8861 Red. masses -- 1.2570 2.8513 1.0712 Frc consts -- 2.1081 5.1292 6.8811 IR Inten -- 7.8478 0.0000 0.4590 Raman Activ -- 11.5000 22.1019 20.7527 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.04 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.04 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.00 0.17 0.39 0.01 0.00 -0.20 0.04 -0.21 0.12 8 1 0.00 -0.06 0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.06 0.03 0.00 -0.38 0.00 -0.10 0.00 0.55 10 1 0.09 0.39 -0.07 0.01 0.30 -0.07 0.00 0.01 0.18 11 1 0.00 0.17 0.39 0.01 0.00 0.20 0.05 0.21 -0.13 12 1 -0.09 0.40 -0.07 0.02 -0.30 0.08 0.00 -0.01 -0.18 13 1 0.03 -0.13 0.25 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.04 -0.22 -0.05 -0.01 -0.30 -0.07 0.00 0.01 -0.19 15 1 0.04 -0.22 -0.05 -0.02 0.30 0.08 0.00 -0.01 0.19 16 1 -0.03 -0.13 0.25 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8240 3307.1583 3308.8981 Red. masses -- 1.0589 1.0816 1.0751 Frc consts -- 6.8060 6.9699 6.9354 IR Inten -- 0.0001 27.4044 31.0014 Raman Activ -- 27.0063 77.7343 2.1190 Depolar (P) -- 0.7500 0.6995 0.7492 Depolar (U) -- 0.8571 0.8232 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.16 -0.09 0.03 -0.16 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.64 0.07 0.00 0.42 9 1 0.00 0.00 0.01 -0.11 0.00 0.65 0.07 0.00 -0.39 10 1 0.00 0.02 0.40 0.00 0.00 0.05 0.00 0.02 0.36 11 1 0.05 0.26 -0.16 0.03 0.14 -0.08 0.03 0.18 -0.10 12 1 0.00 -0.02 -0.40 0.00 0.00 0.07 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.15 -0.03 -0.16 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.08 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.14 -0.08 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4497 3324.5766 3379.7422 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8454 6.9312 7.5044 IR Inten -- 30.9406 1.1261 0.0001 Raman Activ -- 0.2839 361.6726 23.4519 Depolar (P) -- 0.7224 0.0785 0.7500 Depolar (U) -- 0.8389 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.06 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.02 0.30 15 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8398 3396.7922 3403.6189 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5652 12.5690 40.0585 Raman Activ -- 36.0283 91.9358 97.8401 Depolar (P) -- 0.7500 0.7500 0.6043 Depolar (U) -- 0.8571 0.8571 0.7534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.32 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93631 480.01153 757.99330 X 1.00000 -0.00065 -0.00003 Y 0.00065 1.00000 0.00002 Z 0.00003 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18044 0.11427 Rotational constants (GHZ): 4.53525 3.75979 2.38095 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.5 (Joules/Mol) 95.30318 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.62 550.08 568.82 636.01 661.06 (Kelvin) 661.88 711.31 1235.49 1245.20 1255.01 1274.95 1411.90 1561.47 1590.99 1610.43 1627.42 1670.08 1672.78 1709.60 1724.04 1753.22 2008.98 2018.76 2039.69 2047.84 2277.43 2301.59 2404.79 2427.18 2427.43 2514.04 4750.67 4752.02 4758.26 4760.76 4773.06 4783.32 4862.69 4868.58 4887.22 4897.04 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.557 74.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.057 15.595 8.935 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.256732D-56 -56.590521 -130.304489 Total V=0 0.184975D+14 13.267112 30.548655 Vib (Bot) 0.644867D-69 -69.190530 -159.317082 Vib (Bot) 1 0.130257D+01 0.114801 0.264338 Vib (Bot) 2 0.472140D+00 -0.325929 -0.750479 Vib (Bot) 3 0.452366D+00 -0.344510 -0.793265 Vib (Bot) 4 0.390432D+00 -0.408454 -0.940501 Vib (Bot) 5 0.370356D+00 -0.431381 -0.993291 Vib (Bot) 6 0.369722D+00 -0.432125 -0.995004 Vib (Bot) 7 0.334095D+00 -0.476130 -1.096330 Vib (V=0) 0.464626D+01 0.667103 1.536062 Vib (V=0) 1 0.189524D+01 0.277663 0.639344 Vib (V=0) 2 0.118769D+01 0.074703 0.172010 Vib (V=0) 3 0.117427D+01 0.069766 0.160643 Vib (V=0) 4 0.113438D+01 0.054758 0.126086 Vib (V=0) 5 0.112222D+01 0.050080 0.115313 Vib (V=0) 6 0.112185D+01 0.049934 0.114977 Vib (V=0) 7 0.110135D+01 0.041925 0.096535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136211D+06 5.134212 11.821959 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031614 -0.000063707 -0.000000894 2 6 -0.000134285 0.000002089 0.000049152 3 6 0.000113981 -0.000023756 -0.000040327 4 6 0.000113291 -0.000038093 -0.000036880 5 6 -0.000084330 0.000043694 0.000051584 6 6 0.000051131 0.000072607 0.000017995 7 1 0.000020388 0.000013882 0.000000213 8 1 -0.000035376 -0.000004372 -0.000004460 9 1 -0.000033247 -0.000002643 -0.000001452 10 1 -0.000001318 0.000039404 -0.000016284 11 1 0.000016419 -0.000038120 0.000002506 12 1 -0.000010813 -0.000022478 -0.000012209 13 1 -0.000007857 -0.000021980 -0.000014735 14 1 0.000010148 0.000017975 0.000015892 15 1 -0.000023187 -0.000034725 -0.000036742 16 1 -0.000026557 0.000060222 0.000026640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134285 RMS 0.000044050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075972 RMS 0.000025690 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07807 0.00295 0.00918 0.01563 0.01655 Eigenvalues --- 0.01701 0.03080 0.03118 0.03764 0.03994 Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06444 Eigenvalues --- 0.06457 0.06621 0.06645 0.06919 0.07539 Eigenvalues --- 0.08528 0.08741 0.10160 0.13076 0.13193 Eigenvalues --- 0.14238 0.16305 0.22114 0.38550 0.38607 Eigenvalues --- 0.38960 0.39088 0.39275 0.39609 0.39766 Eigenvalues --- 0.39802 0.39881 0.40184 0.40262 0.48007 Eigenvalues --- 0.48484 0.57768 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R1 1 0.55515 -0.55514 -0.15009 -0.15006 0.15005 R13 D34 D6 D21 D41 1 0.15002 0.11779 -0.11741 -0.11716 0.11713 Angle between quadratic step and forces= 66.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209427 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 -0.00003 0.00000 -0.00011 -0.00011 2.61055 R2 4.04313 0.00007 0.00000 0.00085 0.00085 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61064 -0.00005 0.00000 -0.00009 -0.00009 2.61055 R6 2.03407 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R7 4.04331 0.00003 0.00000 0.00067 0.00067 4.04398 R8 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R9 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R10 2.61079 -0.00005 0.00000 -0.00024 -0.00024 2.61055 R11 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.02948 0.00000 0.00000 -0.00003 -0.00003 2.02944 R13 2.61055 -0.00003 0.00000 0.00000 0.00000 2.61055 R14 2.03410 -0.00003 0.00000 -0.00006 -0.00006 2.03404 R15 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A2 2.08827 -0.00001 0.00000 -0.00017 -0.00017 2.08810 A3 2.07411 0.00001 0.00000 0.00027 0.00027 2.07439 A4 1.76463 0.00001 0.00000 -0.00057 -0.00057 1.76406 A5 1.59474 0.00000 0.00000 0.00038 0.00038 1.59512 A6 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A7 2.12301 0.00008 0.00000 0.00078 0.00078 2.12379 A8 2.05039 -0.00005 0.00000 -0.00049 -0.00049 2.04990 A9 2.05014 -0.00003 0.00000 -0.00024 -0.00024 2.04990 A10 1.80407 0.00000 0.00000 0.00034 0.00034 1.80442 A11 2.08843 0.00000 0.00000 -0.00033 -0.00033 2.08810 A12 2.07407 0.00000 0.00000 0.00031 0.00031 2.07438 A13 1.76301 0.00003 0.00000 0.00105 0.00105 1.76406 A14 1.59633 -0.00003 0.00000 -0.00121 -0.00121 1.59513 A15 2.00175 0.00000 0.00000 -0.00010 -0.00010 2.00165 A16 1.80454 0.00000 0.00000 -0.00012 -0.00012 1.80442 A17 1.59555 -0.00003 0.00000 -0.00043 -0.00043 1.59513 A18 1.76368 0.00004 0.00000 0.00038 0.00038 1.76406 A19 2.07489 0.00000 0.00000 -0.00050 -0.00050 2.07439 A20 2.08754 0.00000 0.00000 0.00056 0.00056 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12351 0.00007 0.00000 0.00028 0.00028 2.12379 A23 2.04995 -0.00004 0.00000 -0.00005 -0.00005 2.04989 A24 2.05006 -0.00003 0.00000 -0.00017 -0.00017 2.04989 A25 1.80424 -0.00001 0.00000 0.00018 0.00018 1.80441 A26 1.59517 0.00001 0.00000 -0.00005 -0.00005 1.59513 A27 1.76419 0.00000 0.00000 -0.00014 -0.00014 1.76406 A28 2.07403 0.00001 0.00000 0.00035 0.00035 2.07439 A29 2.08844 0.00000 0.00000 -0.00034 -0.00034 2.08810 A30 2.00165 0.00000 0.00000 0.00001 0.00001 2.00165 D1 1.12961 -0.00004 0.00000 0.00054 0.00054 1.13015 D2 -1.63847 -0.00002 0.00000 0.00046 0.00046 -1.63801 D3 3.07223 -0.00003 0.00000 -0.00029 -0.00029 3.07194 D4 0.30415 -0.00002 0.00000 -0.00037 -0.00037 0.30379 D5 -0.60103 -0.00003 0.00000 0.00003 0.00003 -0.60100 D6 2.91408 -0.00002 0.00000 -0.00005 -0.00005 2.91403 D7 0.00271 -0.00001 0.00000 -0.00271 -0.00271 0.00001 D8 -2.09359 -0.00001 0.00000 -0.00309 -0.00309 -2.09668 D9 2.17377 -0.00001 0.00000 -0.00307 -0.00307 2.17070 D10 -2.16844 0.00000 0.00000 -0.00226 -0.00226 -2.17069 D11 2.01844 0.00000 0.00000 -0.00264 -0.00264 2.01580 D12 0.00262 0.00000 0.00000 -0.00262 -0.00262 0.00000 D13 2.09901 0.00000 0.00000 -0.00232 -0.00232 2.09669 D14 0.00271 0.00000 0.00000 -0.00270 -0.00270 0.00000 D15 -2.01311 0.00000 0.00000 -0.00268 -0.00268 -2.01579 D16 -1.13255 0.00004 0.00000 0.00239 0.00239 -1.13015 D17 -3.07295 0.00000 0.00000 0.00100 0.00100 -3.07195 D18 0.59972 0.00001 0.00000 0.00127 0.00127 0.60099 D19 1.63558 0.00002 0.00000 0.00242 0.00242 1.63800 D20 -0.30482 -0.00002 0.00000 0.00103 0.00103 -0.30379 D21 -2.91533 -0.00001 0.00000 0.00130 0.00130 -2.91404 D22 0.00357 -0.00001 0.00000 -0.00356 -0.00356 0.00001 D23 2.10093 -0.00003 0.00000 -0.00423 -0.00423 2.09670 D24 -2.16640 -0.00003 0.00000 -0.00429 -0.00429 -2.17069 D25 2.17406 0.00000 0.00000 -0.00335 -0.00335 2.17071 D26 -2.01177 -0.00001 0.00000 -0.00402 -0.00402 -2.01579 D27 0.00408 -0.00001 0.00000 -0.00408 -0.00408 0.00001 D28 -2.09309 0.00000 0.00000 -0.00360 -0.00360 -2.09668 D29 0.00427 -0.00002 0.00000 -0.00426 -0.00426 0.00001 D30 2.02013 -0.00002 0.00000 -0.00432 -0.00432 2.01581 D31 1.12868 -0.00002 0.00000 0.00147 0.00147 1.13015 D32 -1.63933 -0.00001 0.00000 0.00133 0.00133 -1.63801 D33 -0.60321 0.00002 0.00000 0.00222 0.00222 -0.60100 D34 2.91196 0.00003 0.00000 0.00208 0.00208 2.91404 D35 3.06982 0.00003 0.00000 0.00212 0.00212 3.07194 D36 0.30181 0.00004 0.00000 0.00198 0.00198 0.30379 D37 -1.13167 0.00003 0.00000 0.00151 0.00151 -1.13015 D38 0.59931 0.00004 0.00000 0.00168 0.00168 0.60099 D39 -3.07366 0.00004 0.00000 0.00172 0.00172 -3.07195 D40 1.63632 0.00002 0.00000 0.00167 0.00167 1.63800 D41 -2.91588 0.00002 0.00000 0.00184 0.00184 -2.91404 D42 -0.30567 0.00002 0.00000 0.00188 0.00188 -0.30379 Item Value Threshold Converged? 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:35:32 2012.