Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34253/Gau-22224.inp -scrdir=/home/scan-user-1/run/34253/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 22225. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 14-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4889688.cx1/rwf ------------------------------------------- # opt=qst2 freq rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------ BoatTranOpt1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 2 A14 1 D13 0 Variables: B1 1.33346 B2 1.50416 B3 1.54865 B4 1.50416 B5 1.33346 B6 1.08689 B7 1.09182 B8 1.09182 B9 1.08853 B10 1.08689 B11 1.08853 B12 1.09962 B13 1.09784 B14 1.09784 B15 1.09962 A1 125.27635 A2 100. A3 100. A4 125.27635 A5 121.88179 A6 115.72727 A7 115.72727 A8 121.64574 A9 121.88179 A10 121.64574 A11 112.93628 A12 113.02911 A13 112.89385 A14 125.00614 D1 -118.42138 D2 0. D3 118.42138 D4 179.53584 D5 60.77122 D6 -60.77122 D7 0.73669 D8 -179.53584 D9 -0.73669 D10 123.10032 D11 1.85594 D12 120.37528 D13 177.74281 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 6 A7 1 D6 0 H 6 B9 1 A8 2 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 5 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.50416 B2 1.33346 B3 3.39989 B4 1.33346 B5 1.54865 B6 1.09962 B7 1.09182 B8 1.09182 B9 1.09784 B10 1.09962 B11 1.09784 B12 1.08689 B13 1.08853 B14 1.08853 B15 1.08689 A1 125.27635 A2 60.17431 A3 29.8088 A4 100. A5 111.3943 A6 115.72727 A7 115.72727 A8 112.89385 A9 112.93628 A10 112.89385 A11 121.88179 A12 121.64574 A13 121.64574 A14 121.88179 D1 99.48062 D2 87.10802 D3 118.42138 D4 -119.60955 D5 -60.77122 D6 60.77122 D7 -120.37528 D8 123.10032 D9 120.37528 D10 -179.53584 D11 0.73669 D12 -0.73669 D13 179.53584 Iteration 1 RMS(Cart)= 0.09310886 RMS(Int)= 0.24194580 Iteration 2 RMS(Cart)= 0.05375668 RMS(Int)= 0.17915978 Iteration 3 RMS(Cart)= 0.05563127 RMS(Int)= 0.12616849 Iteration 4 RMS(Cart)= 0.06133935 RMS(Int)= 0.08163488 Iteration 5 RMS(Cart)= 0.05317334 RMS(Int)= 0.04433191 Iteration 6 RMS(Cart)= 0.04574154 RMS(Int)= 0.01913819 Iteration 7 RMS(Cart)= 0.00932315 RMS(Int)= 0.01783710 Iteration 8 RMS(Cart)= 0.00006785 RMS(Int)= 0.01783701 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.01783701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0869 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.0978 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0918 1.0918 1.0918 estimate D2E/DX2 ! ! R6 R(3,4) 2.4538 1.5487 3.359 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0996 1.0869 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.0978 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.0978 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0996 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0918 1.0918 1.0918 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.0978 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0869 1.0996 estimate D2E/DX2 ! ! R16 R(1,6) 2.4538 3.359 1.5487 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8772 121.8818 112.9363 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3307 121.6457 113.0291 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0863 116.4719 106.688 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2299 125.2763 125.2763 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3828 118.9916 115.7273 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3828 115.7273 118.9916 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7507 100.0 61.1225 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8772 112.9363 121.8818 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3307 113.0291 121.6457 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7721 111.3943 98.0268 estimate D2E/DX2 ! ! A11 A(4,3,14) 111.9885 112.8939 111.877 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0863 106.688 116.4719 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7507 100.0 61.1225 estimate D2E/DX2 ! ! A14 A(3,4,15) 111.9885 112.8939 111.877 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7721 111.3943 98.0268 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3307 113.0291 121.6457 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8772 112.9363 121.8818 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0863 106.688 116.4719 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2299 125.2763 125.2763 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3828 115.7273 118.9916 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3828 118.9916 115.7273 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3307 121.6457 113.0291 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8772 121.8818 112.9363 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0863 116.4719 106.688 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7507 61.1225 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7721 98.0268 111.3943 estimate D2E/DX2 ! ! A27 A(6,1,12) 111.9885 111.877 112.8939 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7507 61.1225 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 111.9885 111.877 112.8939 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7721 98.0268 111.3943 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0949 179.5358 -123.1003 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.6959 0.3674 57.7071 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7758 -0.7367 -1.8559 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.015 -179.9051 178.9515 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.3225 -118.4214 -98.4672 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.0949 123.1003 -179.5358 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7758 1.8559 0.7367 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.8866 60.7712 80.7012 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.6959 -57.7071 -0.3674 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.015 -178.9515 179.9051 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.0005 120.3753 115.101 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6985 -119.6096 -122.0977 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6985 119.6096 122.0977 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.301 -120.0152 -122.8013 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.0005 -120.3753 -115.101 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.301 120.0152 122.8013 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.3225 118.4214 98.4672 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8866 -60.7712 -80.7012 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7758 -1.8559 -0.7367 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.015 178.9515 -179.9051 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.0949 -123.1003 179.5358 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.6959 57.7071 0.3674 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7758 0.7367 1.8559 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0949 -179.5358 123.1003 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.015 179.9051 -178.9515 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.6959 -0.3674 -57.7071 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.3225 98.4672 118.4214 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.8866 -80.7012 -60.7712 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.0005 -115.101 -120.3753 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6985 122.0977 119.6096 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6985 -122.0977 -119.6096 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.301 122.8013 120.0152 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.0005 115.101 120.3753 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.301 -122.8013 -120.0152 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.3225 -98.4672 -118.4214 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8866 80.7012 60.7712 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 -0.062154 -0.464608 0.087324 2 6 0 0.057639 -0.001028 1.422903 3 6 0 1.264041 0.424745 2.036370 4 6 0 0.947658 -1.700539 3.221418 5 6 0 -0.199937 -1.731286 2.387686 6 6 0 -0.378537 -2.589892 1.272372 7 1 0 -0.994000 -0.336017 -0.469752 8 1 0 -0.848930 0.018080 2.031044 9 1 0 -1.004898 -1.029627 2.615240 10 1 0 0.400389 -3.316097 1.025482 11 1 0 -1.377495 -2.912130 0.966676 12 1 0 0.822320 -0.481796 -0.554910 13 1 0 1.254361 1.171745 2.834557 14 1 0 2.187806 0.433906 1.451881 15 1 0 1.765875 -2.400396 3.032273 16 1 0 0.870865 -1.404368 4.270985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418812 0.000000 3 C 2.519627 1.418812 0.000000 4 C 3.517071 2.629663 2.453828 0.000000 5 C 2.629663 1.997735 2.629663 1.418812 0.000000 6 C 2.453828 2.629663 3.517071 2.519627 1.418812 7 H 1.093255 2.190960 3.458056 4.388245 3.277540 8 H 2.151755 1.091818 2.151755 2.756514 1.899649 9 H 2.756514 1.899649 2.756514 2.151755 1.091818 10 H 3.037282 3.356353 3.970100 2.780587 2.174309 11 H 2.914403 3.277540 4.388245 3.458056 2.190960 12 H 1.093185 2.174309 2.780587 3.970100 3.356353 13 H 3.458056 2.190960 1.093255 2.914403 3.277540 14 H 2.780587 2.174309 1.093185 3.037282 3.356353 15 H 3.970100 3.356353 3.037282 1.093185 2.174309 16 H 4.388245 3.277540 2.914403 1.093255 2.190960 6 7 8 9 10 6 C 0.000000 7 H 2.914403 0.000000 8 H 2.756514 2.529903 0.000000 9 H 2.151755 3.162023 1.209670 0.000000 10 H 1.093185 3.613991 3.699823 3.119312 0.000000 11 H 1.093255 2.974349 3.162023 2.529903 1.824149 12 H 3.037282 1.824149 3.119312 3.699823 3.272450 13 H 4.388245 4.271643 2.529903 3.162023 4.913527 14 H 3.970100 3.795964 3.119312 3.699823 4.176027 15 H 2.780587 4.913527 3.699823 3.119312 2.594277 16 H 3.458056 5.205159 3.162023 2.529903 3.795964 11 12 13 14 15 11 H 0.000000 12 H 3.613991 0.000000 13 H 5.205159 3.795964 0.000000 14 H 4.913527 2.594277 1.824149 0.000000 15 H 3.795964 4.176027 3.613991 3.272450 0.000000 16 H 4.271643 4.913527 2.974349 3.613991 1.824149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259813 1.226914 0.194465 2 6 0 0.000000 0.998867 -0.417003 3 6 0 -1.259813 1.226914 0.194465 4 6 0 -1.259813 -1.226914 0.194465 5 6 0 0.000000 -0.998867 -0.417003 6 6 0 1.259813 -1.226914 0.194465 7 1 0 2.135821 1.487175 -0.405602 8 1 0 0.000000 0.604835 -1.435240 9 1 0 0.000000 -0.604835 -1.435240 10 1 0 1.297138 -1.636225 1.207443 11 1 0 2.135821 -1.487175 -0.405602 12 1 0 1.297138 1.636225 1.207443 13 1 0 -2.135821 1.487175 -0.405602 14 1 0 -1.297138 1.636225 1.207443 15 1 0 -1.297138 -1.636225 1.207443 16 1 0 -2.135821 -1.487175 -0.405602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816140 3.7905283 2.3182323 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 226.4960105844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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=4687656. SCF Done: E(RHF) = -231.416055976 A.U. after 11 cycles Convg = 0.4668D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17895 -11.17793 -11.17685 -11.17647 -11.17596 Alpha occ. eigenvalues -- -11.17569 -1.10833 -1.01518 -0.92288 -0.87818 Alpha occ. eigenvalues -- -0.82477 -0.70981 -0.66410 -0.60752 -0.60200 Alpha occ. eigenvalues -- -0.56704 -0.53977 -0.53478 -0.51160 -0.48773 Alpha occ. eigenvalues -- -0.44106 -0.26353 -0.25364 Alpha virt. eigenvalues -- 0.09430 0.11105 0.23680 0.29289 0.30383 Alpha virt. eigenvalues -- 0.31649 0.34689 0.34768 0.35838 0.35952 Alpha virt. eigenvalues -- 0.36745 0.39208 0.48998 0.50445 0.54150 Alpha virt. eigenvalues -- 0.58103 0.62194 0.83048 0.86457 0.94851 Alpha virt. eigenvalues -- 0.97419 0.97777 1.02898 1.03989 1.04074 Alpha virt. eigenvalues -- 1.04490 1.04838 1.10769 1.14852 1.21671 Alpha virt. eigenvalues -- 1.24731 1.24852 1.25185 1.30250 1.30931 Alpha virt. eigenvalues -- 1.34842 1.34972 1.35667 1.35717 1.36938 Alpha virt. eigenvalues -- 1.43329 1.45501 1.59711 1.61454 1.76135 Alpha virt. eigenvalues -- 1.76567 1.76886 2.05910 2.11182 2.31970 Alpha virt. eigenvalues -- 2.95234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258039 0.466111 -0.071184 -0.003879 -0.054763 0.034730 2 C 0.466111 5.853619 0.466111 -0.054763 -0.508098 -0.054763 3 C -0.071184 0.466111 5.258039 0.034730 -0.054763 -0.003879 4 C -0.003879 -0.054763 0.034730 5.258039 0.466111 -0.071184 5 C -0.054763 -0.508098 -0.054763 0.466111 5.853619 0.466111 6 C 0.034730 -0.054763 -0.003879 -0.071184 0.466111 5.258039 7 H 0.389094 -0.047350 0.001848 -0.000017 0.000631 -0.001301 8 H -0.045162 0.424167 -0.045162 0.002234 -0.053162 0.002234 9 H 0.002234 -0.053162 0.002234 -0.045162 0.424167 -0.045162 10 H -0.000585 0.001060 0.000115 0.000244 -0.052126 0.392805 11 H -0.001301 0.000631 -0.000017 0.001848 -0.047350 0.389094 12 H 0.392805 -0.052126 0.000244 0.000115 0.001060 -0.000585 13 H 0.001848 -0.047350 0.389094 -0.001301 0.000631 -0.000017 14 H 0.000244 -0.052126 0.392805 -0.000585 0.001060 0.000115 15 H 0.000115 0.001060 -0.000585 0.392805 -0.052126 0.000244 16 H -0.000017 0.000631 -0.001301 0.389094 -0.047350 0.001848 7 8 9 10 11 12 1 C 0.389094 -0.045162 0.002234 -0.000585 -0.001301 0.392805 2 C -0.047350 0.424167 -0.053162 0.001060 0.000631 -0.052126 3 C 0.001848 -0.045162 0.002234 0.000115 -0.000017 0.000244 4 C -0.000017 0.002234 -0.045162 0.000244 0.001848 0.000115 5 C 0.000631 -0.053162 0.424167 -0.052126 -0.047350 0.001060 6 C -0.001301 0.002234 -0.045162 0.392805 0.389094 -0.000585 7 H 0.470683 -0.001328 0.000144 0.000008 -0.000105 -0.026024 8 H -0.001328 0.504318 -0.030416 -0.000104 0.000144 0.002066 9 H 0.000144 -0.030416 0.504318 0.002066 -0.001328 -0.000104 10 H 0.000008 -0.000104 0.002066 0.474400 -0.026024 -0.000151 11 H -0.000105 0.000144 -0.001328 -0.026024 0.470683 0.000008 12 H -0.026024 0.002066 -0.000104 -0.000151 0.000008 0.474400 13 H -0.000048 -0.001328 0.000144 0.000001 0.000000 0.000009 14 H 0.000009 0.002066 -0.000104 -0.000015 0.000001 0.001594 15 H 0.000001 -0.000104 0.002066 0.001594 0.000009 -0.000015 16 H 0.000000 0.000144 -0.001328 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001848 0.000244 0.000115 -0.000017 2 C -0.047350 -0.052126 0.001060 0.000631 3 C 0.389094 0.392805 -0.000585 -0.001301 4 C -0.001301 -0.000585 0.392805 0.389094 5 C 0.000631 0.001060 -0.052126 -0.047350 6 C -0.000017 0.000115 0.000244 0.001848 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001328 0.002066 -0.000104 0.000144 9 H 0.000144 -0.000104 0.002066 -0.001328 10 H 0.000001 -0.000015 0.001594 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001594 -0.000015 0.000001 13 H 0.470683 -0.026024 0.000008 -0.000105 14 H -0.026024 0.474400 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474400 -0.026024 16 H -0.000105 0.000008 -0.026024 0.470683 Mulliken atomic charges: 1 1 C -0.368330 2 C -0.343650 3 C -0.368330 4 C -0.368330 5 C -0.343650 6 C -0.368330 7 H 0.213755 8 H 0.239393 9 H 0.239393 10 H 0.206703 11 H 0.213755 12 H 0.206703 13 H 0.213755 14 H 0.206703 15 H 0.206703 16 H 0.213755 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052129 2 C -0.104257 3 C 0.052129 4 C 0.052129 5 C -0.104257 6 C 0.052129 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 604.8645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3769 Tot= 0.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0199 YY= -42.8181 ZZ= -36.9728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9170 YY= -3.8812 ZZ= 1.9641 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2399 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4430 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7222 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.4300 YYYY= -427.3943 ZZZZ= -91.5608 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0146 XXZZ= -72.5186 YYZZ= -76.9636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264960105844D+02 E-N=-9.906554059934D+02 KE= 2.308187712879D+02 Symmetry A1 KE= 7.409957035442D+01 Symmetry A2 KE= 3.948692305974D+01 Symmetry B1 KE= 4.080039604750D+01 Symmetry B2 KE= 7.643188182622D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011367984 0.027263491 0.030042750 2 6 0.038664057 0.135043724 -0.087928982 3 6 -0.029524987 -0.000159537 -0.030055706 4 6 -0.032250683 -0.018469274 -0.019846289 5 6 -0.003732639 -0.149754201 0.070872909 6 6 0.008642289 0.008953754 0.040252167 7 1 0.005774896 -0.013884143 0.015575390 8 1 0.023802099 0.059822159 -0.043492687 9 1 0.004233556 -0.071628662 0.029803630 10 1 -0.004796575 0.014324516 0.001417091 11 1 0.010623485 0.018686037 -0.002585579 12 1 -0.007659894 -0.004909697 0.012141992 13 1 -0.004949056 -0.021075679 -0.000185093 14 1 -0.011478692 -0.007470602 0.006529685 15 1 -0.008615374 0.011763611 -0.004195216 16 1 -0.000100467 0.011494502 -0.018346062 ------------------------------------------------------------------- Cartesian Forces: Max 0.149754201 RMS 0.040025042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100812678 RMS 0.036558191 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 --- 0.00732 0.01781 0.01840 0.01840 0.03203 Eigenvalues --- 0.03253 0.03714 0.03869 0.04992 0.04993 Eigenvalues --- 0.05031 0.05072 0.05120 0.06022 0.07400 Eigenvalues --- 0.07574 0.07671 0.08136 0.08351 0.08816 Eigenvalues --- 0.08817 0.10061 0.10189 0.12540 0.15994 Eigenvalues --- 0.15998 0.17461 0.21947 0.34437 0.34439 Eigenvalues --- 0.34439 0.34439 0.34446 0.34447 0.34447 Eigenvalues --- 0.34447 0.34603 0.34603 0.38205 0.40616 Eigenvalues --- 0.41941 0.426401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D15 D40 1 0.22589 0.22589 0.22141 0.22141 0.22141 D36 D16 D37 D17 D12 1 0.22141 0.21693 0.21693 0.19868 0.19868 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05468 0.05468 0.00000 0.05072 2 R2 0.00405 0.00405 0.00000 0.01781 3 R3 0.00296 0.00296 -0.03424 0.01840 4 R4 -0.05468 -0.05468 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07001 0.03203 6 R6 0.57839 0.57839 0.00000 0.03253 7 R7 -0.00405 -0.00405 0.00000 0.03714 8 R8 -0.00296 -0.00296 0.07129 0.03869 9 R9 -0.05468 -0.05468 0.00000 0.04992 10 R10 -0.00296 -0.00296 0.00840 0.04993 11 R11 -0.00405 -0.00405 0.00000 0.05031 12 R12 0.05468 0.05468 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05120 14 R14 0.00296 0.00296 0.00000 0.06022 15 R15 0.00405 0.00405 0.00000 0.07400 16 R16 -0.57839 -0.57839 0.00384 0.07574 17 A1 -0.02575 -0.02575 0.00000 0.07671 18 A2 -0.02447 -0.02447 0.00000 0.08136 19 A3 -0.02785 -0.02785 -0.00662 0.08351 20 A4 0.00000 0.00000 0.00000 0.08816 21 A5 -0.00956 -0.00956 0.00000 0.08817 22 A6 0.00956 0.00956 0.00000 0.10061 23 A7 -0.11260 -0.11260 -0.08440 0.10189 24 A8 0.02575 0.02575 0.00000 0.12540 25 A9 0.02447 0.02447 0.00000 0.15994 26 A10 -0.04004 -0.04004 0.00000 0.15998 27 A11 -0.00018 -0.00018 0.00000 0.17461 28 A12 0.02785 0.02785 0.06474 0.21947 29 A13 -0.11260 -0.11260 0.00000 0.34437 30 A14 -0.00018 -0.00018 -0.00558 0.34439 31 A15 -0.04004 -0.04004 -0.00735 0.34439 32 A16 0.02447 0.02447 -0.01118 0.34439 33 A17 0.02575 0.02575 0.00000 0.34446 34 A18 0.02785 0.02785 -0.00258 0.34447 35 A19 0.00000 0.00000 -0.01289 0.34447 36 A20 0.00956 0.00956 -0.00167 0.34447 37 A21 -0.00956 -0.00956 -0.01924 0.34603 38 A22 -0.02447 -0.02447 -0.02349 0.34603 39 A23 -0.02575 -0.02575 0.00000 0.38205 40 A24 -0.02785 -0.02785 0.00000 0.40616 41 A25 0.11260 0.11260 0.00000 0.41941 42 A26 0.04004 0.04004 -0.07414 0.42640 43 A27 0.00018 0.00018 0.000001000.00000 44 A28 0.11260 0.11260 0.000001000.00000 45 A29 0.00018 0.00018 0.000001000.00000 46 A30 0.04004 0.04004 0.000001000.00000 47 D1 0.16854 0.16854 0.000001000.00000 48 D2 0.16847 0.16847 0.000001000.00000 49 D3 -0.00471 -0.00471 0.000001000.00000 50 D4 -0.00478 -0.00478 0.000001000.00000 51 D5 0.05537 0.05537 0.000001000.00000 52 D6 0.16854 0.16854 0.000001000.00000 53 D7 -0.00471 -0.00471 0.000001000.00000 54 D8 0.05530 0.05530 0.000001000.00000 55 D9 0.16847 0.16847 0.000001000.00000 56 D10 -0.00478 -0.00478 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01535 -0.01535 0.000001000.00000 59 D13 -0.00713 -0.00713 0.000001000.00000 60 D14 0.00713 0.00713 0.000001000.00000 61 D15 -0.00822 -0.00822 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01535 0.01535 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00822 0.00822 0.000001000.00000 66 D20 -0.05537 -0.05537 0.000001000.00000 67 D21 -0.05530 -0.05530 0.000001000.00000 68 D22 0.00471 0.00471 0.000001000.00000 69 D23 0.00478 0.00478 0.000001000.00000 70 D24 -0.16854 -0.16854 0.000001000.00000 71 D25 -0.16847 -0.16847 0.000001000.00000 72 D26 0.00471 0.00471 0.000001000.00000 73 D27 -0.16854 -0.16854 0.000001000.00000 74 D28 0.00478 0.00478 0.000001000.00000 75 D29 -0.16847 -0.16847 0.000001000.00000 76 D30 0.05537 0.05537 0.000001000.00000 77 D31 0.05530 0.05530 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01535 -0.01535 0.000001000.00000 80 D34 -0.00713 -0.00713 0.000001000.00000 81 D35 0.00713 0.00713 0.000001000.00000 82 D36 -0.00822 -0.00822 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01535 0.01535 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00822 0.00822 0.000001000.00000 87 D41 -0.05537 -0.05537 0.000001000.00000 88 D42 -0.05530 -0.05530 0.000001000.00000 RFO step: Lambda0=5.072430485D-02 Lambda=-1.26477940D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.07385432 RMS(Int)= 0.00248250 Iteration 2 RMS(Cart)= 0.00321973 RMS(Int)= 0.00052285 Iteration 3 RMS(Cart)= 0.00000915 RMS(Int)= 0.00052280 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052280 ClnCor: largest displacement from symmetrization is 4.78D-03 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68117 -0.07414 0.00000 -0.03460 -0.03501 2.64616 R2 2.06595 -0.01449 0.00000 -0.00801 -0.00801 2.05794 R3 2.06582 -0.01325 0.00000 -0.00733 -0.00733 2.05849 R4 2.68117 -0.07414 0.00000 -0.03548 -0.03501 2.64616 R5 2.06324 -0.04294 0.00000 -0.02375 -0.02375 2.03949 R6 4.63706 0.10081 0.00000 0.16416 0.15482 4.79189 R7 2.06595 -0.01449 0.00000 -0.00808 -0.00801 2.05794 R8 2.06582 -0.01325 0.00000 -0.00738 -0.00733 2.05849 R9 2.68117 -0.07414 0.00000 -0.03548 -0.03501 2.64616 R10 2.06582 -0.01325 0.00000 -0.00738 -0.00733 2.05849 R11 2.06595 -0.01449 0.00000 -0.00808 -0.00801 2.05794 R12 2.68117 -0.07414 0.00000 -0.03460 -0.03501 2.64616 R13 2.06324 -0.04294 0.00000 -0.02375 -0.02375 2.03949 R14 2.06582 -0.01325 0.00000 -0.00733 -0.00733 2.05849 R15 2.06595 -0.01449 0.00000 -0.00801 -0.00801 2.05794 R16 4.63706 0.10081 0.00000 0.15483 0.15482 4.79189 A1 2.10971 -0.00610 0.00000 -0.00655 -0.00745 2.10226 A2 2.08271 -0.00957 0.00000 -0.00931 -0.00802 2.07469 A3 1.97373 0.01232 0.00000 0.00909 0.00879 1.98252 A4 2.18567 0.05959 0.00000 0.03799 0.03842 2.22409 A5 2.04872 -0.02993 0.00000 -0.01926 -0.01967 2.02905 A6 2.04872 -0.02993 0.00000 -0.01911 -0.01967 2.02905 A7 1.40937 0.04564 0.00000 0.05364 0.05442 1.46378 A8 2.10971 -0.00610 0.00000 -0.00613 -0.00745 2.10226 A9 2.08271 -0.00957 0.00000 -0.00892 -0.00802 2.07469 A10 1.81116 0.01322 0.00000 0.01396 0.01523 1.82640 A11 1.95457 -0.05486 0.00000 -0.05872 -0.05861 1.89596 A12 1.97373 0.01232 0.00000 0.00954 0.00879 1.98252 A13 1.40937 0.04564 0.00000 0.05364 0.05442 1.46378 A14 1.95457 -0.05486 0.00000 -0.05872 -0.05861 1.89596 A15 1.81116 0.01322 0.00000 0.01396 0.01523 1.82640 A16 2.08271 -0.00957 0.00000 -0.00892 -0.00802 2.07469 A17 2.10971 -0.00610 0.00000 -0.00613 -0.00745 2.10226 A18 1.97373 0.01232 0.00000 0.00954 0.00879 1.98252 A19 2.18567 0.05959 0.00000 0.03799 0.03842 2.22409 A20 2.04872 -0.02993 0.00000 -0.01911 -0.01967 2.02905 A21 2.04872 -0.02993 0.00000 -0.01926 -0.01967 2.02905 A22 2.08271 -0.00957 0.00000 -0.00931 -0.00802 2.07469 A23 2.10971 -0.00610 0.00000 -0.00655 -0.00745 2.10226 A24 1.97373 0.01232 0.00000 0.00909 0.00879 1.98252 A25 1.40937 0.04564 0.00000 0.05546 0.05442 1.46378 A26 1.81116 0.01322 0.00000 0.01461 0.01523 1.82640 A27 1.95457 -0.05486 0.00000 -0.05872 -0.05861 1.89596 A28 1.40937 0.04564 0.00000 0.05546 0.05442 1.46378 A29 1.95457 -0.05486 0.00000 -0.05872 -0.05861 1.89596 A30 1.81116 0.01322 0.00000 0.01461 0.01523 1.82640 D1 -2.63710 -0.02899 0.00000 -0.04858 -0.05129 -2.68839 D2 0.51829 -0.00464 0.00000 -0.01479 -0.01502 0.50327 D3 -0.03099 -0.03244 0.00000 -0.06021 -0.06249 -0.09348 D4 3.12440 -0.00809 0.00000 -0.02642 -0.02622 3.09818 D5 -1.89058 0.07112 0.00000 0.09891 0.10053 -1.79006 D6 2.63710 0.02899 0.00000 0.05130 0.05129 2.68839 D7 0.03099 0.03244 0.00000 0.06014 0.06249 0.09348 D8 1.23720 0.04676 0.00000 0.06512 0.06426 1.30147 D9 -0.51829 0.00464 0.00000 0.01751 0.01502 -0.50327 D10 -3.12440 0.00809 0.00000 0.02634 0.02622 -3.09818 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05950 0.00494 0.00000 0.00849 0.00769 2.06719 D13 -2.08913 -0.00173 0.00000 -0.00317 -0.00382 -2.09296 D14 2.08913 0.00173 0.00000 0.00317 0.00382 2.09296 D15 -2.13456 0.00666 0.00000 0.01166 0.01152 -2.12304 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05950 -0.00494 0.00000 -0.00849 -0.00769 -2.06719 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13456 -0.00666 0.00000 -0.01166 -0.01152 2.12304 D20 1.89058 -0.07112 0.00000 -0.09891 -0.10053 1.79006 D21 -1.23720 -0.04676 0.00000 -0.06512 -0.06426 -1.30147 D22 -0.03099 -0.03244 0.00000 -0.06014 -0.06249 -0.09348 D23 3.12440 -0.00809 0.00000 -0.02634 -0.02622 3.09818 D24 -2.63710 -0.02899 0.00000 -0.05130 -0.05129 -2.68839 D25 0.51829 -0.00464 0.00000 -0.01751 -0.01502 0.50327 D26 0.03099 0.03244 0.00000 0.06021 0.06249 0.09348 D27 2.63710 0.02899 0.00000 0.04858 0.05129 2.68839 D28 -3.12440 0.00809 0.00000 0.02642 0.02622 -3.09818 D29 -0.51829 0.00464 0.00000 0.01479 0.01502 -0.50327 D30 1.89058 -0.07112 0.00000 -0.09802 -0.10053 1.79006 D31 -1.23720 -0.04676 0.00000 -0.06423 -0.06426 -1.30147 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05950 -0.00494 0.00000 -0.00874 -0.00769 -2.06719 D34 2.08913 0.00173 0.00000 0.00305 0.00382 2.09296 D35 -2.08913 -0.00173 0.00000 -0.00305 -0.00382 -2.09296 D36 2.13456 -0.00666 0.00000 -0.01179 -0.01152 2.12304 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05950 0.00494 0.00000 0.00874 0.00769 2.06719 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13456 0.00666 0.00000 0.01179 0.01152 -2.12304 D41 -1.89058 0.07112 0.00000 0.09802 0.10053 -1.79006 D42 1.23720 0.04676 0.00000 0.06423 0.06426 1.30147 Item Value Threshold Converged? Maximum Force 0.100813 0.000450 NO RMS Force 0.036558 0.000300 NO Maximum Displacement 0.346131 0.001800 NO RMS Displacement 0.074491 0.001200 NO Predicted change in Energy=-1.259808D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059382 -0.425595 0.073206 2 6 0 0.076408 0.101007 1.363574 3 6 0 1.262277 0.460716 2.015586 4 6 0 0.935332 -1.735528 3.240201 5 6 0 -0.211970 -1.836158 2.443727 6 6 0 -0.386328 -2.621839 1.297821 7 1 0 -0.982293 -0.282643 -0.486933 8 1 0 -0.832740 0.201245 1.936449 9 1 0 -1.041935 -1.204012 2.720014 10 1 0 0.408421 -3.306129 1.003354 11 1 0 -1.380238 -2.955820 1.003617 12 1 0 0.825103 -0.507089 -0.557376 13 1 0 1.253740 1.216852 2.799258 14 1 0 2.200454 0.415228 1.463912 15 1 0 1.783772 -2.383812 3.024642 16 1 0 0.855795 -1.456326 4.289808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400285 0.000000 3 C 2.511010 1.400285 0.000000 4 C 3.568646 2.762669 2.535757 0.000000 5 C 2.762669 2.236627 2.762669 1.400285 0.000000 6 C 2.535757 2.762669 3.568646 2.511010 1.400285 7 H 1.089016 2.166197 3.442860 4.436180 3.405228 8 H 2.112507 1.079251 2.112507 2.928640 2.189451 9 H 2.928640 2.189451 2.928640 2.112507 1.079251 10 H 3.062922 3.442174 3.992844 2.783506 2.149506 11 H 3.002060 3.405228 4.436180 3.442860 2.166197 12 H 1.089306 2.149506 2.783506 3.992844 3.442174 13 H 3.442860 2.166197 1.089016 3.002060 3.405228 14 H 2.783506 2.149506 1.089306 3.062922 3.442174 15 H 3.992844 3.442174 3.062922 1.089306 2.149506 16 H 4.436180 3.405228 3.002060 1.089016 2.166197 6 7 8 9 10 6 C 0.000000 7 H 3.002060 0.000000 8 H 2.928640 2.475742 0.000000 9 H 2.112507 3.337213 1.622493 0.000000 10 H 1.089306 3.646438 3.835729 3.077230 0.000000 11 H 1.089016 3.086419 3.337213 2.475742 1.822640 12 H 3.062922 1.822640 3.077230 3.835729 3.231737 13 H 4.436180 4.248221 2.475742 3.337213 4.939351 14 H 3.992844 3.797722 3.077230 3.835729 4.155959 15 H 2.783506 4.939351 3.835729 3.077230 2.613018 16 H 3.442860 5.251034 3.337213 2.475742 3.797722 11 12 13 14 15 11 H 0.000000 12 H 3.646438 0.000000 13 H 5.251034 3.797722 0.000000 14 H 4.939351 2.613018 1.822640 0.000000 15 H 3.797722 4.155959 3.646438 3.231737 0.000000 16 H 4.248221 4.939351 3.086419 3.646438 1.822640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255505 1.267879 0.190344 2 6 0 0.000000 1.118313 -0.411432 3 6 0 -1.255505 1.267879 0.190344 4 6 0 -1.255505 -1.267879 0.190344 5 6 0 0.000000 -1.118313 -0.411432 6 6 0 1.255505 -1.267879 0.190344 7 1 0 2.124111 1.543209 -0.406039 8 1 0 0.000000 0.811246 -1.446079 9 1 0 0.000000 -0.811246 -1.446079 10 1 0 1.306509 -1.615869 1.221310 11 1 0 2.124111 -1.543209 -0.406039 12 1 0 1.306509 1.615869 1.221310 13 1 0 -2.124111 1.543209 -0.406039 14 1 0 -1.306509 1.615869 1.221310 15 1 0 -1.306509 -1.615869 1.221310 16 1 0 -2.124111 -1.543209 -0.406039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3038534 3.4776618 2.2034253 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 223.2742087152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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=4687656. SCF Done: E(RHF) = -231.504045762 A.U. after 11 cycles Convg = 0.7986D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013203479 0.015041646 0.021153442 2 6 0.020396223 0.068761721 -0.045254354 3 6 -0.016926646 -0.005163764 -0.023127371 4 6 -0.018090738 -0.012983502 -0.018767124 5 6 -0.001275053 -0.076814115 0.035918000 6 6 0.012039387 0.007221909 0.025513688 7 1 0.003815607 -0.013482171 0.013340254 8 1 0.007064817 0.021026946 -0.014401766 9 1 0.000340198 -0.024145380 0.010786096 10 1 -0.004445026 0.010894352 -0.000254452 11 1 0.008361209 0.017052710 -0.003685842 12 1 -0.006762096 -0.004670466 0.008424412 13 1 -0.004152022 -0.018825302 0.001630609 14 1 -0.008139995 -0.005594491 0.006399380 15 1 -0.005822924 0.009970327 -0.002279485 16 1 0.000393580 0.011709579 -0.015395487 ------------------------------------------------------------------- Cartesian Forces: Max 0.076814115 RMS 0.021029041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042894395 RMS 0.016086121 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 --- 0.00671 0.01809 0.01848 0.02015 0.03164 Eigenvalues --- 0.03336 0.04141 0.05096 0.05301 0.05345 Eigenvalues --- 0.05359 0.05452 0.06037 0.07102 0.07308 Eigenvalues --- 0.07803 0.07837 0.07922 0.08337 0.08369 Eigenvalues --- 0.08510 0.10193 0.12211 0.15978 0.15982 Eigenvalues --- 0.16731 0.17727 0.32674 0.34429 0.34437 Eigenvalues --- 0.34439 0.34439 0.34445 0.34446 0.34447 Eigenvalues --- 0.34447 0.34603 0.38503 0.40228 0.40760 Eigenvalues --- 0.42069 0.584391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.22479 0.22479 0.22074 0.22074 0.22074 D36 D16 D37 D12 D38 1 0.22074 0.21668 0.21668 0.20330 0.20330 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05470 0.05470 0.00000 0.05096 2 R2 0.00405 0.00405 0.00000 0.01809 3 R3 0.00296 0.00296 0.00000 0.01848 4 R4 -0.05470 -0.05470 0.00161 0.02015 5 R5 0.00000 0.00000 0.00000 0.03164 6 R6 0.57968 0.57968 -0.01423 0.03336 7 R7 -0.00405 -0.00405 0.00000 0.04141 8 R8 -0.00296 -0.00296 0.00000 0.00671 9 R9 -0.05470 -0.05470 0.01408 0.05301 10 R10 -0.00296 -0.00296 0.00000 0.05345 11 R11 -0.00405 -0.00405 0.00000 0.05359 12 R12 0.05470 0.05470 0.00000 0.05452 13 R13 0.00000 0.00000 0.00000 0.06037 14 R14 0.00296 0.00296 0.00433 0.07102 15 R15 0.00405 0.00405 0.00000 0.07308 16 R16 -0.57968 -0.57968 -0.00426 0.07803 17 A1 -0.03043 -0.03043 0.00000 0.07837 18 A2 -0.02263 -0.02263 0.00000 0.07922 19 A3 -0.02776 -0.02776 0.01025 0.08337 20 A4 0.00000 0.00000 0.00000 0.08369 21 A5 -0.00941 -0.00941 0.00000 0.08510 22 A6 0.00941 0.00941 0.00000 0.10193 23 A7 -0.11238 -0.11238 0.00000 0.12211 24 A8 0.03043 0.03043 0.00000 0.15978 25 A9 0.02263 0.02263 0.00000 0.15982 26 A10 -0.04245 -0.04245 -0.02287 0.16731 27 A11 0.00049 0.00049 0.00000 0.17727 28 A12 0.02776 0.02776 0.00464 0.32674 29 A13 -0.11238 -0.11238 -0.01468 0.34429 30 A14 0.00049 0.00049 0.00000 0.34437 31 A15 -0.04245 -0.04245 0.00000 0.34439 32 A16 0.02263 0.02263 0.00000 0.34439 33 A17 0.03043 0.03043 -0.00383 0.34445 34 A18 0.02776 0.02776 0.00000 0.34446 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00941 0.00941 0.00000 0.34447 37 A21 -0.00941 -0.00941 0.00000 0.34603 38 A22 -0.02263 -0.02263 0.00000 0.38503 39 A23 -0.03043 -0.03043 -0.01604 0.40228 40 A24 -0.02776 -0.02776 0.00000 0.40760 41 A25 0.11238 0.11238 0.00000 0.42069 42 A26 0.04245 0.04245 0.06415 0.58439 43 A27 -0.00049 -0.00049 0.000001000.00000 44 A28 0.11238 0.11238 0.000001000.00000 45 A29 -0.00049 -0.00049 0.000001000.00000 46 A30 0.04245 0.04245 0.000001000.00000 47 D1 0.16758 0.16758 0.000001000.00000 48 D2 0.16734 0.16734 0.000001000.00000 49 D3 -0.00500 -0.00500 0.000001000.00000 50 D4 -0.00523 -0.00523 0.000001000.00000 51 D5 0.05418 0.05418 0.000001000.00000 52 D6 0.16758 0.16758 0.000001000.00000 53 D7 -0.00500 -0.00500 0.000001000.00000 54 D8 0.05394 0.05394 0.000001000.00000 55 D9 0.16734 0.16734 0.000001000.00000 56 D10 -0.00523 -0.00523 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01259 -0.01259 0.000001000.00000 59 D13 -0.00340 -0.00340 0.000001000.00000 60 D14 0.00340 0.00340 0.000001000.00000 61 D15 -0.00919 -0.00919 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01259 0.01259 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00919 0.00919 0.000001000.00000 66 D20 -0.05418 -0.05418 0.000001000.00000 67 D21 -0.05394 -0.05394 0.000001000.00000 68 D22 0.00500 0.00500 0.000001000.00000 69 D23 0.00523 0.00523 0.000001000.00000 70 D24 -0.16758 -0.16758 0.000001000.00000 71 D25 -0.16734 -0.16734 0.000001000.00000 72 D26 0.00500 0.00500 0.000001000.00000 73 D27 -0.16758 -0.16758 0.000001000.00000 74 D28 0.00523 0.00523 0.000001000.00000 75 D29 -0.16734 -0.16734 0.000001000.00000 76 D30 0.05418 0.05418 0.000001000.00000 77 D31 0.05394 0.05394 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01259 -0.01259 0.000001000.00000 80 D34 -0.00340 -0.00340 0.000001000.00000 81 D35 0.00340 0.00340 0.000001000.00000 82 D36 -0.00919 -0.00919 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01259 0.01259 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00919 0.00919 0.000001000.00000 87 D41 -0.05418 -0.05418 0.000001000.00000 88 D42 -0.05394 -0.05394 0.000001000.00000 RFO step: Lambda0=5.095847784D-02 Lambda=-1.90352729D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05043190 RMS(Int)= 0.00210956 Iteration 2 RMS(Cart)= 0.00220088 RMS(Int)= 0.00086219 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00086218 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086218 ClnCor: largest displacement from symmetrization is 4.51D-03 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 -0.04289 0.00000 -0.03667 -0.03700 2.60916 R2 2.05794 -0.01187 0.00000 -0.01664 -0.01664 2.04131 R3 2.05849 -0.01002 0.00000 -0.01333 -0.01333 2.04516 R4 2.64616 -0.04289 0.00000 -0.03751 -0.03700 2.60916 R5 2.03949 -0.01164 0.00000 0.00386 0.00386 2.04335 R6 4.79189 0.03296 0.00000 -0.02956 -0.03851 4.75338 R7 2.05794 -0.01187 0.00000 -0.01670 -0.01664 2.04131 R8 2.05849 -0.01002 0.00000 -0.01338 -0.01333 2.04516 R9 2.64616 -0.04289 0.00000 -0.03751 -0.03700 2.60916 R10 2.05849 -0.01002 0.00000 -0.01338 -0.01333 2.04516 R11 2.05794 -0.01187 0.00000 -0.01670 -0.01664 2.04131 R12 2.64616 -0.04289 0.00000 -0.03667 -0.03700 2.60916 R13 2.03949 -0.01164 0.00000 0.00386 0.00386 2.04335 R14 2.05849 -0.01002 0.00000 -0.01333 -0.01333 2.04516 R15 2.05794 -0.01187 0.00000 -0.01664 -0.01664 2.04131 R16 4.79189 0.03296 0.00000 -0.03852 -0.03851 4.75338 A1 2.10226 -0.00259 0.00000 0.00236 0.00239 2.10465 A2 2.07469 -0.00201 0.00000 0.00690 0.00707 2.08176 A3 1.98252 0.00683 0.00000 0.01696 0.01528 1.99780 A4 2.22409 0.00973 0.00000 -0.04228 -0.04353 2.18056 A5 2.02905 -0.00516 0.00000 0.01931 0.01830 2.04735 A6 2.02905 -0.00516 0.00000 0.01946 0.01830 2.04735 A7 1.46378 0.01672 0.00000 0.03748 0.04158 1.50537 A8 2.10226 -0.00259 0.00000 0.00283 0.00239 2.10465 A9 2.07469 -0.00201 0.00000 0.00725 0.00707 2.08176 A10 1.82640 0.00205 0.00000 -0.04404 -0.04491 1.78148 A11 1.89596 -0.02410 0.00000 -0.04605 -0.04694 1.84902 A12 1.98252 0.00683 0.00000 0.01739 0.01528 1.99780 A13 1.46378 0.01672 0.00000 0.03748 0.04158 1.50537 A14 1.89596 -0.02410 0.00000 -0.04605 -0.04694 1.84902 A15 1.82640 0.00205 0.00000 -0.04404 -0.04491 1.78148 A16 2.07469 -0.00201 0.00000 0.00725 0.00707 2.08176 A17 2.10226 -0.00259 0.00000 0.00283 0.00239 2.10465 A18 1.98252 0.00683 0.00000 0.01739 0.01528 1.99780 A19 2.22409 0.00973 0.00000 -0.04228 -0.04353 2.18056 A20 2.02905 -0.00516 0.00000 0.01946 0.01830 2.04735 A21 2.02905 -0.00516 0.00000 0.01931 0.01830 2.04735 A22 2.07469 -0.00201 0.00000 0.00690 0.00707 2.08176 A23 2.10226 -0.00259 0.00000 0.00236 0.00239 2.10465 A24 1.98252 0.00683 0.00000 0.01696 0.01528 1.99780 A25 1.46378 0.01672 0.00000 0.03922 0.04158 1.50537 A26 1.82640 0.00205 0.00000 -0.04339 -0.04491 1.78148 A27 1.89596 -0.02410 0.00000 -0.04605 -0.04694 1.84902 A28 1.46378 0.01672 0.00000 0.03922 0.04158 1.50537 A29 1.89596 -0.02410 0.00000 -0.04605 -0.04694 1.84902 A30 1.82640 0.00205 0.00000 -0.04339 -0.04491 1.78148 D1 -2.68839 -0.02038 0.00000 -0.11950 -0.12098 -2.80937 D2 0.50327 -0.00548 0.00000 -0.03205 -0.03197 0.47130 D3 -0.09348 -0.01377 0.00000 -0.06107 -0.06303 -0.15651 D4 3.09818 0.00113 0.00000 0.02638 0.02598 3.12416 D5 -1.79006 0.03236 0.00000 0.09276 0.09322 -1.69683 D6 2.68839 0.02038 0.00000 0.12209 0.12098 2.80937 D7 0.09348 0.01377 0.00000 0.06099 0.06303 0.15651 D8 1.30147 0.01747 0.00000 0.00531 0.00421 1.30568 D9 -0.50327 0.00548 0.00000 0.03464 0.03197 -0.47130 D10 -3.09818 -0.00113 0.00000 -0.02647 -0.02598 -3.12416 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06719 0.00186 0.00000 0.01707 0.01679 2.08398 D13 -2.09296 -0.00139 0.00000 -0.01075 -0.01008 -2.10304 D14 2.09296 0.00139 0.00000 0.01075 0.01008 2.10304 D15 -2.12304 0.00325 0.00000 0.02782 0.02687 -2.09617 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06719 -0.00186 0.00000 -0.01707 -0.01679 -2.08398 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12304 -0.00325 0.00000 -0.02782 -0.02687 2.09617 D20 1.79006 -0.03236 0.00000 -0.09276 -0.09322 1.69683 D21 -1.30147 -0.01747 0.00000 -0.00531 -0.00421 -1.30568 D22 -0.09348 -0.01377 0.00000 -0.06099 -0.06303 -0.15651 D23 3.09818 0.00113 0.00000 0.02647 0.02598 3.12416 D24 -2.68839 -0.02038 0.00000 -0.12209 -0.12098 -2.80937 D25 0.50327 -0.00548 0.00000 -0.03464 -0.03197 0.47130 D26 0.09348 0.01377 0.00000 0.06107 0.06303 0.15651 D27 2.68839 0.02038 0.00000 0.11950 0.12098 2.80937 D28 -3.09818 -0.00113 0.00000 -0.02638 -0.02598 -3.12416 D29 -0.50327 0.00548 0.00000 0.03205 0.03197 -0.47130 D30 1.79006 -0.03236 0.00000 -0.09192 -0.09322 1.69683 D31 -1.30147 -0.01747 0.00000 -0.00447 -0.00421 -1.30568 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06719 -0.00186 0.00000 -0.01726 -0.01679 -2.08398 D34 2.09296 0.00139 0.00000 0.01069 0.01008 2.10304 D35 -2.09296 -0.00139 0.00000 -0.01069 -0.01008 -2.10304 D36 2.12304 -0.00325 0.00000 -0.02796 -0.02687 2.09617 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06719 0.00186 0.00000 0.01726 0.01679 2.08398 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12304 0.00325 0.00000 0.02796 0.02687 -2.09617 D41 -1.79006 0.03236 0.00000 0.09192 0.09322 -1.69683 D42 1.30147 0.01747 0.00000 0.00447 0.00421 1.30568 Item Value Threshold Converged? Maximum Force 0.042894 0.000450 NO RMS Force 0.016086 0.000300 NO Maximum Displacement 0.145906 0.001800 NO RMS Displacement 0.051781 0.001200 NO Predicted change in Energy=-2.997203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045880 -0.422756 0.103000 2 6 0 0.055925 0.154825 1.352954 3 6 0 1.242982 0.441561 1.997179 4 6 0 0.918663 -1.737034 3.211953 5 6 0 -0.245114 -1.867392 2.480532 6 6 0 -0.370198 -2.601351 1.317774 7 1 0 -0.960383 -0.343288 -0.466411 8 1 0 -0.857582 0.278455 1.918122 9 1 0 -1.085478 -1.252424 2.771732 10 1 0 0.445326 -3.240363 1.004957 11 1 0 -1.342956 -2.913205 0.966562 12 1 0 0.846292 -0.546893 -0.496908 13 1 0 1.269333 1.151970 2.810496 14 1 0 2.175453 0.344449 1.456497 15 1 0 1.774487 -2.349021 2.958362 16 1 0 0.886760 -1.417946 4.243469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380705 0.000000 3 C 2.448698 1.380705 0.000000 4 C 3.510450 2.789144 2.515380 0.000000 5 C 2.789144 2.334827 2.789144 1.380705 0.000000 6 C 2.515380 2.789144 3.510450 2.448698 1.380705 7 H 1.080213 2.142682 3.397069 4.359324 3.393961 8 H 2.108370 1.081293 2.108370 2.981819 2.301321 9 H 2.981819 2.301321 2.981819 2.108370 1.081293 10 H 2.998953 3.435118 3.895808 2.711987 2.130511 11 H 2.937768 3.393961 4.359324 3.397069 2.142682 12 H 1.082252 2.130511 2.711987 3.895808 3.435118 13 H 3.397069 2.142682 1.080213 2.937768 3.393961 14 H 2.711987 2.130511 1.082252 2.998953 3.435118 15 H 3.895808 3.435118 2.998953 1.082252 2.130511 16 H 4.359324 3.393961 2.937768 1.080213 2.142682 6 7 8 9 10 6 C 0.000000 7 H 2.937768 0.000000 8 H 2.981819 2.466400 0.000000 9 H 2.108370 3.365671 1.767534 0.000000 10 H 1.082252 3.540336 3.861802 3.068673 0.000000 11 H 1.080213 2.967195 3.365671 2.466400 1.818367 12 H 2.998953 1.818367 3.068673 3.861802 3.109847 13 H 4.359324 4.236219 2.466400 3.365671 4.819911 14 H 3.895808 3.742195 3.068673 3.861802 4.006008 15 H 2.711987 4.819911 3.861802 3.068673 2.525262 16 H 3.397069 5.172020 3.365671 2.466400 3.742195 11 12 13 14 15 11 H 0.000000 12 H 3.540336 0.000000 13 H 5.172020 3.742195 0.000000 14 H 4.819911 2.525262 1.818367 0.000000 15 H 3.742195 4.006008 3.540336 3.109847 0.000000 16 H 4.236219 4.819911 2.967195 3.540336 1.818367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224349 1.257690 0.196184 2 6 0 0.000000 1.167414 -0.435613 3 6 0 -1.224349 1.257690 0.196184 4 6 0 -1.224349 -1.257690 0.196184 5 6 0 0.000000 -1.167414 -0.435613 6 6 0 1.224349 -1.257690 0.196184 7 1 0 2.118109 1.483597 -0.366860 8 1 0 0.000000 0.883767 -1.479040 9 1 0 0.000000 -0.883767 -1.479040 10 1 0 1.262631 -1.554924 1.236115 11 1 0 2.118109 -1.483597 -0.366860 12 1 0 1.262631 1.554924 1.236115 13 1 0 -2.118109 1.483597 -0.366860 14 1 0 -1.262631 1.554924 1.236115 15 1 0 -1.262631 -1.554924 1.236115 16 1 0 -2.118109 -1.483597 -0.366860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4340695 3.4534932 2.2431909 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 224.7441602456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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=4687656. SCF Done: E(RHF) = -231.536902653 A.U. after 10 cycles Convg = 0.7248D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003438318 0.003630708 0.010011893 2 6 0.012893524 0.046139087 -0.029826524 3 6 -0.007968571 -0.004018808 -0.006752269 4 6 -0.007646952 -0.001858349 -0.007956930 5 6 -0.001554409 -0.050914267 0.024289938 6 6 0.003759936 0.005791167 0.008807232 7 1 0.000581616 -0.010127691 0.008280282 8 1 0.006630607 0.015834416 -0.011736955 9 1 0.001411999 -0.019221355 0.007809967 10 1 -0.002145564 0.006889884 -0.000742861 11 1 0.003855403 0.011863828 -0.003982078 12 1 -0.003705543 -0.003589208 0.005100228 13 1 -0.002720186 -0.012341895 0.003427782 14 1 -0.004471879 -0.004103117 0.003973981 15 1 -0.002911900 0.006375975 -0.001869109 16 1 0.000553601 0.009649623 -0.008834578 ------------------------------------------------------------------- Cartesian Forces: Max 0.050914267 RMS 0.013409897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024500594 RMS 0.010345192 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 --- 0.00641 0.00881 0.01808 0.01900 0.02267 Eigenvalues --- 0.03291 0.04261 0.05045 0.05144 0.05561 Eigenvalues --- 0.05625 0.05692 0.06093 0.07365 0.07381 Eigenvalues --- 0.07810 0.07829 0.08004 0.08138 0.08171 Eigenvalues --- 0.08320 0.10128 0.12286 0.15840 0.15849 Eigenvalues --- 0.15997 0.17555 0.32576 0.34437 0.34438 Eigenvalues --- 0.34439 0.34439 0.34446 0.34447 0.34447 Eigenvalues --- 0.34489 0.34603 0.38582 0.40579 0.40626 Eigenvalues --- 0.42137 0.568631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D19 D36 D40 1 0.22411 0.22411 0.22099 0.22099 0.22099 D15 D37 D16 D17 D33 1 0.22099 0.21787 0.21787 0.20559 0.20559 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05443 0.05443 0.00000 0.05045 2 R2 0.00405 0.00405 -0.02031 0.00881 3 R3 0.00296 0.00296 0.00000 0.01808 4 R4 -0.05443 -0.05443 0.00000 0.01900 5 R5 0.00000 0.00000 0.00624 0.02267 6 R6 0.57766 0.57766 0.00000 0.03291 7 R7 -0.00405 -0.00405 0.00000 0.04261 8 R8 -0.00296 -0.00296 0.00000 0.00641 9 R9 -0.05443 -0.05443 0.00928 0.05144 10 R10 -0.00296 -0.00296 0.00000 0.05561 11 R11 -0.00405 -0.00405 0.00000 0.05625 12 R12 0.05443 0.05443 0.00000 0.05692 13 R13 0.00000 0.00000 0.00000 0.06093 14 R14 0.00296 0.00296 0.00000 0.07365 15 R15 0.00405 0.00405 0.00242 0.07381 16 R16 -0.57766 -0.57766 0.00577 0.07810 17 A1 -0.02800 -0.02800 0.00000 0.07829 18 A2 -0.01962 -0.01962 0.00000 0.08004 19 A3 -0.02481 -0.02481 0.00236 0.08138 20 A4 0.00000 0.00000 0.00000 0.08171 21 A5 -0.00937 -0.00937 0.00000 0.08320 22 A6 0.00937 0.00937 0.00000 0.10128 23 A7 -0.11230 -0.11230 0.00000 0.12286 24 A8 0.02800 0.02800 0.00000 0.15840 25 A9 0.01962 0.01962 0.00000 0.15849 26 A10 -0.04003 -0.04003 -0.01497 0.15997 27 A11 -0.00104 -0.00104 0.00000 0.17555 28 A12 0.02481 0.02481 0.00443 0.32576 29 A13 -0.11230 -0.11230 0.00000 0.34437 30 A14 -0.00104 -0.00104 -0.00272 0.34438 31 A15 -0.04003 -0.04003 0.00000 0.34439 32 A16 0.01962 0.01962 0.00000 0.34439 33 A17 0.02800 0.02800 0.00000 0.34446 34 A18 0.02481 0.02481 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00937 0.00937 -0.00703 0.34489 37 A21 -0.00937 -0.00937 0.00000 0.34603 38 A22 -0.01962 -0.01962 0.00000 0.38582 39 A23 -0.02800 -0.02800 -0.00133 0.40579 40 A24 -0.02481 -0.02481 0.00000 0.40626 41 A25 0.11230 0.11230 0.00000 0.42137 42 A26 0.04003 0.04003 -0.03834 0.56863 43 A27 0.00104 0.00104 0.000001000.00000 44 A28 0.11230 0.11230 0.000001000.00000 45 A29 0.00104 0.00104 0.000001000.00000 46 A30 0.04003 0.04003 0.000001000.00000 47 D1 0.16933 0.16933 0.000001000.00000 48 D2 0.16865 0.16865 0.000001000.00000 49 D3 -0.00469 -0.00469 0.000001000.00000 50 D4 -0.00536 -0.00536 0.000001000.00000 51 D5 0.05808 0.05808 0.000001000.00000 52 D6 0.16933 0.16933 0.000001000.00000 53 D7 -0.00469 -0.00469 0.000001000.00000 54 D8 0.05740 0.05740 0.000001000.00000 55 D9 0.16865 0.16865 0.000001000.00000 56 D10 -0.00536 -0.00536 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01229 -0.01229 0.000001000.00000 59 D13 -0.00313 -0.00313 0.000001000.00000 60 D14 0.00313 0.00313 0.000001000.00000 61 D15 -0.00916 -0.00916 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01229 0.01229 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00916 0.00916 0.000001000.00000 66 D20 -0.05808 -0.05808 0.000001000.00000 67 D21 -0.05740 -0.05740 0.000001000.00000 68 D22 0.00469 0.00469 0.000001000.00000 69 D23 0.00536 0.00536 0.000001000.00000 70 D24 -0.16933 -0.16933 0.000001000.00000 71 D25 -0.16865 -0.16865 0.000001000.00000 72 D26 0.00469 0.00469 0.000001000.00000 73 D27 -0.16933 -0.16933 0.000001000.00000 74 D28 0.00536 0.00536 0.000001000.00000 75 D29 -0.16865 -0.16865 0.000001000.00000 76 D30 0.05808 0.05808 0.000001000.00000 77 D31 0.05740 0.05740 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01229 -0.01229 0.000001000.00000 80 D34 -0.00313 -0.00313 0.000001000.00000 81 D35 0.00313 0.00313 0.000001000.00000 82 D36 -0.00916 -0.00916 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01229 0.01229 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00916 0.00916 0.000001000.00000 87 D41 -0.05808 -0.05808 0.000001000.00000 88 D42 -0.05740 -0.05740 0.000001000.00000 RFO step: Lambda0=5.044688699D-02 Lambda=-2.05555561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.07320495 RMS(Int)= 0.00361881 Iteration 2 RMS(Cart)= 0.00416455 RMS(Int)= 0.00122331 Iteration 3 RMS(Cart)= 0.00002533 RMS(Int)= 0.00122318 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122318 ClnCor: largest displacement from symmetrization is 1.57D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60916 -0.01817 0.00000 0.00627 0.00618 2.61534 R2 2.04131 -0.00560 0.00000 -0.00416 -0.00416 2.03714 R3 2.04516 -0.00547 0.00000 -0.00614 -0.00614 2.03902 R4 2.60916 -0.01817 0.00000 0.00597 0.00618 2.61534 R5 2.04335 -0.00993 0.00000 -0.00516 -0.00516 2.03819 R6 4.75338 0.01814 0.00000 -0.14423 -0.14737 4.60601 R7 2.04131 -0.00560 0.00000 -0.00419 -0.00416 2.03714 R8 2.04516 -0.00547 0.00000 -0.00616 -0.00614 2.03902 R9 2.60916 -0.01817 0.00000 0.00597 0.00618 2.61534 R10 2.04516 -0.00547 0.00000 -0.00616 -0.00614 2.03902 R11 2.04131 -0.00560 0.00000 -0.00419 -0.00416 2.03714 R12 2.60916 -0.01817 0.00000 0.00627 0.00618 2.61534 R13 2.04335 -0.00993 0.00000 -0.00516 -0.00516 2.03819 R14 2.04516 -0.00547 0.00000 -0.00614 -0.00614 2.03902 R15 2.04131 -0.00560 0.00000 -0.00416 -0.00416 2.03714 R16 4.75338 0.01814 0.00000 -0.14737 -0.14737 4.60601 A1 2.10465 -0.00119 0.00000 0.01086 0.01117 2.11582 A2 2.08176 -0.00135 0.00000 0.00101 0.00177 2.08354 A3 1.99780 0.00437 0.00000 0.01190 0.00925 2.00705 A4 2.18056 0.00712 0.00000 -0.03763 -0.03869 2.14187 A5 2.04735 -0.00418 0.00000 0.01392 0.01287 2.06022 A6 2.04735 -0.00418 0.00000 0.01397 0.01287 2.06022 A7 1.50537 0.01318 0.00000 0.05993 0.06346 1.56882 A8 2.10465 -0.00119 0.00000 0.01101 0.01117 2.11582 A9 2.08176 -0.00135 0.00000 0.00112 0.00177 2.08354 A10 1.78148 0.00099 0.00000 -0.04409 -0.04612 1.73536 A11 1.84902 -0.01877 0.00000 -0.06759 -0.06870 1.78032 A12 1.99780 0.00437 0.00000 0.01204 0.00925 2.00705 A13 1.50537 0.01318 0.00000 0.05993 0.06346 1.56882 A14 1.84902 -0.01877 0.00000 -0.06759 -0.06870 1.78032 A15 1.78148 0.00099 0.00000 -0.04409 -0.04612 1.73536 A16 2.08176 -0.00135 0.00000 0.00112 0.00177 2.08354 A17 2.10465 -0.00119 0.00000 0.01101 0.01117 2.11582 A18 1.99780 0.00437 0.00000 0.01204 0.00925 2.00705 A19 2.18056 0.00712 0.00000 -0.03763 -0.03869 2.14187 A20 2.04735 -0.00418 0.00000 0.01397 0.01287 2.06022 A21 2.04735 -0.00418 0.00000 0.01392 0.01287 2.06022 A22 2.08176 -0.00135 0.00000 0.00101 0.00177 2.08354 A23 2.10465 -0.00119 0.00000 0.01086 0.01117 2.11582 A24 1.99780 0.00437 0.00000 0.01190 0.00925 2.00705 A25 1.50537 0.01318 0.00000 0.06054 0.06346 1.56882 A26 1.78148 0.00099 0.00000 -0.04387 -0.04612 1.73536 A27 1.84902 -0.01877 0.00000 -0.06758 -0.06870 1.78032 A28 1.50537 0.01318 0.00000 0.06054 0.06346 1.56882 A29 1.84902 -0.01877 0.00000 -0.06758 -0.06870 1.78032 A30 1.78148 0.00099 0.00000 -0.04387 -0.04612 1.73536 D1 -2.80937 -0.01564 0.00000 -0.13732 -0.13705 -2.94642 D2 0.47130 -0.00447 0.00000 -0.05377 -0.05352 0.41778 D3 -0.15651 -0.01022 0.00000 -0.07919 -0.07974 -0.23625 D4 3.12416 0.00094 0.00000 0.00435 0.00379 3.12795 D5 -1.69683 0.02450 0.00000 0.12296 0.12242 -1.57441 D6 2.80937 0.01564 0.00000 0.13824 0.13705 2.94642 D7 0.15651 0.01022 0.00000 0.07917 0.07974 0.23625 D8 1.30568 0.01333 0.00000 0.03941 0.03889 1.34457 D9 -0.47130 0.00447 0.00000 0.05469 0.05352 -0.41778 D10 -3.12416 -0.00094 0.00000 -0.00438 -0.00379 -3.12795 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08398 0.00081 0.00000 0.01281 0.01170 2.09568 D13 -2.10304 -0.00159 0.00000 -0.02164 -0.02072 -2.12376 D14 2.10304 0.00159 0.00000 0.02164 0.02072 2.12376 D15 -2.09617 0.00240 0.00000 0.03445 0.03243 -2.06374 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08398 -0.00081 0.00000 -0.01281 -0.01170 -2.09568 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09617 -0.00240 0.00000 -0.03445 -0.03243 2.06374 D20 1.69683 -0.02450 0.00000 -0.12296 -0.12242 1.57441 D21 -1.30568 -0.01333 0.00000 -0.03941 -0.03889 -1.34457 D22 -0.15651 -0.01022 0.00000 -0.07917 -0.07974 -0.23625 D23 3.12416 0.00094 0.00000 0.00438 0.00379 3.12795 D24 -2.80937 -0.01564 0.00000 -0.13824 -0.13705 -2.94642 D25 0.47130 -0.00447 0.00000 -0.05469 -0.05352 0.41778 D26 0.15651 0.01022 0.00000 0.07919 0.07974 0.23625 D27 2.80937 0.01564 0.00000 0.13732 0.13705 2.94642 D28 -3.12416 -0.00094 0.00000 -0.00435 -0.00379 -3.12795 D29 -0.47130 0.00447 0.00000 0.05377 0.05352 -0.41778 D30 1.69683 -0.02450 0.00000 -0.12264 -0.12242 1.57441 D31 -1.30568 -0.01333 0.00000 -0.03910 -0.03889 -1.34457 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08398 -0.00081 0.00000 -0.01288 -0.01170 -2.09568 D34 2.10304 0.00159 0.00000 0.02162 0.02072 2.12376 D35 -2.10304 -0.00159 0.00000 -0.02162 -0.02072 -2.12376 D36 2.09617 -0.00240 0.00000 -0.03450 -0.03243 2.06374 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08398 0.00081 0.00000 0.01288 0.01170 2.09568 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.09617 0.00240 0.00000 0.03450 0.03243 -2.06374 D41 -1.69683 0.02450 0.00000 0.12264 0.12242 -1.57441 D42 1.30568 0.01333 0.00000 0.03910 0.03889 1.34457 Item Value Threshold Converged? Maximum Force 0.024501 0.000450 NO RMS Force 0.010345 0.000300 NO Maximum Displacement 0.224995 0.001800 NO RMS Displacement 0.074214 0.001200 NO Predicted change in Energy=-2.708322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048577 -0.451932 0.130692 2 6 0 0.032898 0.209209 1.343806 3 6 0 1.230071 0.405535 2.009859 4 6 0 0.915807 -1.705519 3.186972 5 6 0 -0.280660 -1.897110 2.518279 6 6 0 -0.362841 -2.562986 1.307805 7 1 0 -0.954640 -0.438742 -0.453243 8 1 0 -0.883117 0.397517 1.881168 9 1 0 -1.141357 -1.337201 2.848438 10 1 0 0.481047 -3.140106 0.962792 11 1 0 -1.314446 -2.855717 0.894450 12 1 0 0.853182 -0.640302 -0.431086 13 1 0 1.296639 1.070977 2.855355 14 1 0 2.159634 0.235811 1.488944 15 1 0 1.787499 -2.263993 2.882822 16 1 0 0.936833 -1.345998 4.203048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383977 0.000000 3 C 2.429292 1.383977 0.000000 4 C 3.441274 2.800531 2.437398 0.000000 5 C 2.800531 2.431930 2.800531 1.383977 0.000000 6 C 2.437398 2.800531 3.441274 2.429292 1.383977 7 H 1.078010 2.150456 3.398918 4.284211 3.378021 8 H 2.117118 1.078564 2.117118 3.060067 2.456456 9 H 3.060067 2.456456 3.060067 2.117118 1.078564 10 H 2.863419 3.400576 3.772129 2.682170 2.131849 11 H 2.822044 3.378021 4.284211 3.398918 2.150456 12 H 1.079003 2.131849 2.682170 3.772129 3.400576 13 H 3.398918 2.150456 1.078010 2.822044 3.378021 14 H 2.682170 2.131849 1.079003 2.863419 3.400576 15 H 3.772129 3.400576 2.863419 1.079003 2.131849 16 H 4.284211 3.378021 2.822044 1.078010 2.150456 6 7 8 9 10 6 C 0.000000 7 H 2.822044 0.000000 8 H 3.060067 2.480710 0.000000 9 H 2.117118 3.426834 2.002884 0.000000 10 H 1.079003 3.371011 3.901171 3.072185 0.000000 11 H 1.078010 2.790610 3.426834 2.480710 1.819159 12 H 2.863419 1.819159 3.072185 3.901171 2.886243 13 H 4.284211 4.277187 2.480710 3.426834 4.688305 14 H 3.772129 3.731732 3.072185 3.901171 3.806745 15 H 2.682170 4.688305 3.901171 3.072185 2.482118 16 H 3.398918 5.107037 3.426834 2.480710 3.731732 11 12 13 14 15 11 H 0.000000 12 H 3.371011 0.000000 13 H 5.107037 3.731732 0.000000 14 H 4.688305 2.482118 1.819159 0.000000 15 H 3.731732 3.806745 3.371011 2.886243 0.000000 16 H 4.277187 4.688305 2.790610 3.371011 1.819159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214646 1.218699 -0.201883 2 6 0 0.000000 1.215965 0.461457 3 6 0 1.214646 1.218699 -0.201883 4 6 0 1.214646 -1.218699 -0.201883 5 6 0 0.000000 -1.215965 0.461457 6 6 0 -1.214646 -1.218699 -0.201883 7 1 0 -2.138593 1.395305 0.324650 8 1 0 0.000000 1.001442 1.518472 9 1 0 0.000000 -1.001442 1.518472 10 1 0 -1.241059 -1.443122 -1.256958 11 1 0 -2.138593 -1.395305 0.324650 12 1 0 -1.241059 1.443122 -1.256958 13 1 0 2.138593 1.395305 0.324650 14 1 0 1.241059 1.443122 -1.256958 15 1 0 1.241059 -1.443122 -1.256958 16 1 0 2.138593 -1.395305 0.324650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4344314 3.5207012 2.2919039 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 225.4418669685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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=4687656. SCF Done: E(RHF) = -231.562821191 A.U. after 12 cycles Convg = 0.2725D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002085008 0.000533287 0.013410141 2 6 0.020193162 0.028034993 -0.026532509 3 6 -0.012047839 -0.006147836 -0.001231757 4 6 -0.010427596 0.004736077 -0.007300573 5 6 0.009956160 -0.040731612 0.011811405 6 6 -0.000464765 0.011417201 0.007341326 7 1 0.000700552 -0.005277716 0.006548493 8 1 0.004093568 0.009955041 -0.007327901 9 1 0.000821505 -0.012024899 0.004928003 10 1 -0.001464767 0.004523450 -0.000185892 11 1 0.002671512 0.007962119 -0.000833973 12 1 -0.002449494 -0.002091413 0.003502522 13 1 -0.003059043 -0.007798920 0.001023194 14 1 -0.003167296 -0.002572774 0.002447604 15 1 -0.002182568 0.004042088 -0.001240810 16 1 -0.001088083 0.005440915 -0.006359272 ------------------------------------------------------------------- Cartesian Forces: Max 0.040731612 RMS 0.010456105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018073187 RMS 0.007672783 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 --- 0.00625 0.01348 0.01773 0.01940 0.02244 Eigenvalues --- 0.03501 0.04444 0.04975 0.05690 0.05692 Eigenvalues --- 0.05734 0.05922 0.06409 0.07377 0.07519 Eigenvalues --- 0.07737 0.07801 0.07852 0.07993 0.08302 Eigenvalues --- 0.08525 0.09752 0.12816 0.15574 0.15599 Eigenvalues --- 0.16113 0.17649 0.32523 0.34437 0.34439 Eigenvalues --- 0.34439 0.34443 0.34446 0.34447 0.34447 Eigenvalues --- 0.34487 0.34603 0.38553 0.40497 0.40882 Eigenvalues --- 0.42189 0.568161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.22244 0.22244 0.22004 0.22004 0.22004 D19 D37 D16 D38 D12 1 0.22004 0.21764 0.21764 0.20679 0.20679 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05436 0.05436 0.00000 0.04975 2 R2 0.00405 0.00405 -0.01589 0.01348 3 R3 0.00296 0.00296 0.00000 0.01773 4 R4 -0.05436 -0.05436 0.00000 0.01940 5 R5 0.00000 0.00000 0.00312 0.02244 6 R6 0.57729 0.57729 0.00000 0.03501 7 R7 -0.00405 -0.00405 0.00000 0.04444 8 R8 -0.00296 -0.00296 0.00000 0.00625 9 R9 -0.05436 -0.05436 0.00000 0.05690 10 R10 -0.00296 -0.00296 0.00813 0.05692 11 R11 -0.00405 -0.00405 0.00000 0.05734 12 R12 0.05436 0.05436 0.00000 0.05922 13 R13 0.00000 0.00000 0.00000 0.06409 14 R14 0.00296 0.00296 0.00305 0.07377 15 R15 0.00405 0.00405 0.00000 0.07519 16 R16 -0.57729 -0.57729 0.00000 0.07737 17 A1 -0.02656 -0.02656 0.00283 0.07801 18 A2 -0.01562 -0.01562 0.00000 0.07852 19 A3 -0.02149 -0.02149 0.00000 0.07993 20 A4 0.00000 0.00000 0.00000 0.08302 21 A5 -0.00950 -0.00950 0.00106 0.08525 22 A6 0.00950 0.00950 0.00000 0.09752 23 A7 -0.11041 -0.11041 0.00000 0.12816 24 A8 0.02656 0.02656 0.00000 0.15574 25 A9 0.01562 0.01562 0.00000 0.15599 26 A10 -0.03847 -0.03847 -0.01029 0.16113 27 A11 -0.00248 -0.00248 0.00000 0.17649 28 A12 0.02149 0.02149 0.00321 0.32523 29 A13 -0.11041 -0.11041 0.00000 0.34437 30 A14 -0.00248 -0.00248 0.00000 0.34439 31 A15 -0.03847 -0.03847 0.00000 0.34439 32 A16 0.01562 0.01562 -0.00145 0.34443 33 A17 0.02656 0.02656 0.00000 0.34446 34 A18 0.02149 0.02149 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00950 0.00950 -0.00487 0.34487 37 A21 -0.00950 -0.00950 0.00000 0.34603 38 A22 -0.01562 -0.01562 0.00000 0.38553 39 A23 -0.02656 -0.02656 0.00000 0.40497 40 A24 -0.02149 -0.02149 -0.00391 0.40882 41 A25 0.11041 0.11041 0.00000 0.42189 42 A26 0.03847 0.03847 -0.02813 0.56816 43 A27 0.00248 0.00248 0.000001000.00000 44 A28 0.11041 0.11041 0.000001000.00000 45 A29 0.00248 0.00248 0.000001000.00000 46 A30 0.03847 0.03847 0.000001000.00000 47 D1 0.17058 0.17058 0.000001000.00000 48 D2 0.16944 0.16944 0.000001000.00000 49 D3 -0.00439 -0.00439 0.000001000.00000 50 D4 -0.00553 -0.00553 0.000001000.00000 51 D5 0.06030 0.06030 0.000001000.00000 52 D6 0.17058 0.17058 0.000001000.00000 53 D7 -0.00439 -0.00439 0.000001000.00000 54 D8 0.05915 0.05915 0.000001000.00000 55 D9 0.16944 0.16944 0.000001000.00000 56 D10 -0.00553 -0.00553 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01123 -0.01123 0.000001000.00000 59 D13 -0.00179 -0.00179 0.000001000.00000 60 D14 0.00179 0.00179 0.000001000.00000 61 D15 -0.00944 -0.00944 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01123 0.01123 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00944 0.00944 0.000001000.00000 66 D20 -0.06030 -0.06030 0.000001000.00000 67 D21 -0.05915 -0.05915 0.000001000.00000 68 D22 0.00439 0.00439 0.000001000.00000 69 D23 0.00553 0.00553 0.000001000.00000 70 D24 -0.17058 -0.17058 0.000001000.00000 71 D25 -0.16944 -0.16944 0.000001000.00000 72 D26 0.00439 0.00439 0.000001000.00000 73 D27 -0.17058 -0.17058 0.000001000.00000 74 D28 0.00553 0.00553 0.000001000.00000 75 D29 -0.16944 -0.16944 0.000001000.00000 76 D30 0.06030 0.06030 0.000001000.00000 77 D31 0.05915 0.05915 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01123 -0.01123 0.000001000.00000 80 D34 -0.00179 -0.00179 0.000001000.00000 81 D35 0.00179 0.00179 0.000001000.00000 82 D36 -0.00944 -0.00944 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01123 0.01123 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00944 0.00944 0.000001000.00000 87 D41 -0.06030 -0.06030 0.000001000.00000 88 D42 -0.05915 -0.05915 0.000001000.00000 RFO step: Lambda0=4.975109374D-02 Lambda=-1.30466651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.06354000 RMS(Int)= 0.00230225 Iteration 2 RMS(Cart)= 0.00305459 RMS(Int)= 0.00064705 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00064700 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064700 ClnCor: largest displacement from symmetrization is 1.32D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61534 -0.01709 0.00000 -0.00775 -0.00780 2.60754 R2 2.03714 -0.00420 0.00000 -0.00436 -0.00436 2.03279 R3 2.03902 -0.00351 0.00000 -0.00400 -0.00400 2.03502 R4 2.61534 -0.01709 0.00000 -0.00800 -0.00780 2.60754 R5 2.03819 -0.00539 0.00000 -0.00057 -0.00057 2.03762 R6 4.60601 0.00845 0.00000 -0.16749 -0.17013 4.43588 R7 2.03714 -0.00420 0.00000 -0.00438 -0.00436 2.03279 R8 2.03902 -0.00351 0.00000 -0.00401 -0.00400 2.03502 R9 2.61534 -0.01709 0.00000 -0.00800 -0.00780 2.60754 R10 2.03902 -0.00351 0.00000 -0.00401 -0.00400 2.03502 R11 2.03714 -0.00420 0.00000 -0.00438 -0.00436 2.03279 R12 2.61534 -0.01709 0.00000 -0.00775 -0.00780 2.60754 R13 2.03819 -0.00539 0.00000 -0.00057 -0.00057 2.03762 R14 2.03902 -0.00351 0.00000 -0.00400 -0.00400 2.03502 R15 2.03714 -0.00420 0.00000 -0.00436 -0.00436 2.03279 R16 4.60601 0.00845 0.00000 -0.17013 -0.17013 4.43588 A1 2.11582 -0.00138 0.00000 -0.00046 -0.00047 2.11535 A2 2.08354 -0.00056 0.00000 -0.00170 -0.00080 2.08273 A3 2.00705 0.00276 0.00000 0.00916 0.00805 2.01510 A4 2.14187 0.00521 0.00000 -0.02543 -0.02626 2.11561 A5 2.06022 -0.00337 0.00000 0.00515 0.00411 2.06432 A6 2.06022 -0.00337 0.00000 0.00519 0.00411 2.06432 A7 1.56882 0.00988 0.00000 0.05948 0.06138 1.63020 A8 2.11582 -0.00138 0.00000 -0.00034 -0.00047 2.11535 A9 2.08354 -0.00056 0.00000 -0.00163 -0.00080 2.08273 A10 1.73536 0.00126 0.00000 -0.02142 -0.02224 1.71312 A11 1.78032 -0.01379 0.00000 -0.05833 -0.05878 1.72153 A12 2.00705 0.00276 0.00000 0.00926 0.00805 2.01510 A13 1.56882 0.00988 0.00000 0.05948 0.06138 1.63020 A14 1.78032 -0.01379 0.00000 -0.05833 -0.05878 1.72153 A15 1.73536 0.00126 0.00000 -0.02142 -0.02224 1.71312 A16 2.08354 -0.00056 0.00000 -0.00163 -0.00080 2.08273 A17 2.11582 -0.00138 0.00000 -0.00034 -0.00047 2.11535 A18 2.00705 0.00276 0.00000 0.00926 0.00805 2.01510 A19 2.14187 0.00521 0.00000 -0.02543 -0.02626 2.11561 A20 2.06022 -0.00337 0.00000 0.00519 0.00411 2.06432 A21 2.06022 -0.00337 0.00000 0.00515 0.00411 2.06432 A22 2.08354 -0.00056 0.00000 -0.00170 -0.00080 2.08273 A23 2.11582 -0.00138 0.00000 -0.00046 -0.00047 2.11535 A24 2.00705 0.00276 0.00000 0.00916 0.00805 2.01510 A25 1.56882 0.00988 0.00000 0.05999 0.06138 1.63020 A26 1.73536 0.00126 0.00000 -0.02124 -0.02224 1.71312 A27 1.78032 -0.01379 0.00000 -0.05832 -0.05878 1.72153 A28 1.56882 0.00988 0.00000 0.05999 0.06138 1.63020 A29 1.78032 -0.01379 0.00000 -0.05832 -0.05878 1.72153 A30 1.73536 0.00126 0.00000 -0.02124 -0.02224 1.71312 D1 -2.94642 -0.01065 0.00000 -0.09734 -0.09740 -3.04382 D2 0.41778 -0.00216 0.00000 -0.01888 -0.01877 0.39901 D3 -0.23625 -0.00778 0.00000 -0.07646 -0.07699 -0.31324 D4 3.12795 0.00070 0.00000 0.00201 0.00164 3.12959 D5 -1.57441 0.01807 0.00000 0.10962 0.10940 -1.46502 D6 2.94642 0.01065 0.00000 0.09812 0.09740 3.04382 D7 0.23625 0.00778 0.00000 0.07644 0.07699 0.31324 D8 1.34457 0.00958 0.00000 0.03115 0.03077 1.37534 D9 -0.41778 0.00216 0.00000 0.01965 0.01877 -0.39901 D10 -3.12795 -0.00070 0.00000 -0.00203 -0.00164 -3.12959 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09568 0.00017 0.00000 0.00582 0.00495 2.10064 D13 -2.12376 -0.00064 0.00000 -0.00905 -0.00891 -2.13267 D14 2.12376 0.00064 0.00000 0.00905 0.00891 2.13267 D15 -2.06374 0.00081 0.00000 0.01487 0.01386 -2.04988 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09568 -0.00017 0.00000 -0.00582 -0.00495 -2.10064 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06374 -0.00081 0.00000 -0.01487 -0.01386 2.04988 D20 1.57441 -0.01807 0.00000 -0.10962 -0.10940 1.46502 D21 -1.34457 -0.00958 0.00000 -0.03115 -0.03077 -1.37534 D22 -0.23625 -0.00778 0.00000 -0.07644 -0.07699 -0.31324 D23 3.12795 0.00070 0.00000 0.00203 0.00164 3.12959 D24 -2.94642 -0.01065 0.00000 -0.09812 -0.09740 -3.04382 D25 0.41778 -0.00216 0.00000 -0.01965 -0.01877 0.39901 D26 0.23625 0.00778 0.00000 0.07646 0.07699 0.31324 D27 2.94642 0.01065 0.00000 0.09734 0.09740 3.04382 D28 -3.12795 -0.00070 0.00000 -0.00201 -0.00164 -3.12959 D29 -0.41778 0.00216 0.00000 0.01888 0.01877 -0.39901 D30 1.57441 -0.01807 0.00000 -0.10935 -0.10940 1.46502 D31 -1.34457 -0.00958 0.00000 -0.03088 -0.03077 -1.37534 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09568 -0.00017 0.00000 -0.00587 -0.00495 -2.10064 D34 2.12376 0.00064 0.00000 0.00904 0.00891 2.13267 D35 -2.12376 -0.00064 0.00000 -0.00904 -0.00891 -2.13267 D36 2.06374 -0.00081 0.00000 -0.01491 -0.01386 2.04988 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09568 0.00017 0.00000 0.00587 0.00495 2.10064 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06374 0.00081 0.00000 0.01491 0.01386 -2.04988 D41 -1.57441 0.01807 0.00000 0.10935 0.10940 -1.46502 D42 1.34457 0.00958 0.00000 0.03088 0.03077 1.37534 Item Value Threshold Converged? Maximum Force 0.018073 0.000450 NO RMS Force 0.007673 0.000300 NO Maximum Displacement 0.192249 0.001800 NO RMS Displacement 0.064011 0.001200 NO Predicted change in Energy=-1.688918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050412 -0.485459 0.163284 2 6 0 0.027967 0.247771 1.329566 3 6 0 1.215171 0.363246 2.023250 4 6 0 0.912514 -1.669833 3.156884 5 6 0 -0.295814 -1.927213 2.542326 6 6 0 -0.353068 -2.518538 1.296918 7 1 0 -0.951165 -0.502933 -0.424491 8 1 0 -0.888809 0.492312 1.841786 9 1 0 -1.172936 -1.416300 2.906018 10 1 0 0.509493 -3.042858 0.921735 11 1 0 -1.293169 -2.800326 0.856524 12 1 0 0.853850 -0.729654 -0.368095 13 1 0 1.298626 1.005788 2.881921 14 1 0 2.141839 0.134077 1.524800 15 1 0 1.797482 -2.179126 2.814631 16 1 0 0.956622 -1.291605 4.162936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379850 0.000000 3 C 2.404470 1.379850 0.000000 4 C 3.360299 2.792619 2.347368 0.000000 5 C 2.792619 2.511210 2.792619 1.379850 0.000000 6 C 2.347368 2.792619 3.360299 2.404470 1.379850 7 H 1.075705 2.144521 3.381525 4.202524 3.355601 8 H 2.115731 1.078261 2.115731 3.106303 2.587760 9 H 3.106303 2.587760 3.106303 2.115731 1.078261 10 H 2.725624 3.350586 3.648679 2.653962 2.125911 11 H 2.717284 3.355601 4.202524 3.381525 2.144521 12 H 1.076886 2.125911 2.653962 3.648679 3.350586 13 H 3.381525 2.144521 1.075705 2.717284 3.355601 14 H 2.653962 2.125911 1.076886 2.725624 3.350586 15 H 3.648679 3.350586 2.725624 1.076886 2.125911 16 H 4.202524 3.355601 2.717284 1.075705 2.144521 6 7 8 9 10 6 C 0.000000 7 H 2.717284 0.000000 8 H 3.106303 2.475966 0.000000 9 H 2.115731 3.460594 2.203661 0.000000 10 H 1.076886 3.224448 3.911415 3.068165 0.000000 11 H 1.075705 2.652542 3.460594 2.475966 1.820073 12 H 2.725624 1.820073 3.068165 3.911415 2.670797 13 H 4.202524 4.274360 2.475966 3.460594 4.566902 14 H 3.648679 3.711090 3.068165 3.911415 3.622313 15 H 2.653962 4.566902 3.911415 3.068165 2.447039 16 H 3.381525 5.030521 3.460594 2.475966 3.711090 11 12 13 14 15 11 H 0.000000 12 H 3.224448 0.000000 13 H 5.030521 3.711090 0.000000 14 H 4.566902 2.447039 1.820073 0.000000 15 H 3.711090 3.622313 3.224448 2.670797 0.000000 16 H 4.274360 4.566902 2.652542 3.224448 1.820073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202235 1.173684 -0.202751 2 6 0 0.000000 1.255605 0.469488 3 6 0 1.202235 1.173684 -0.202751 4 6 0 1.202235 -1.173684 -0.202751 5 6 0 0.000000 -1.255605 0.469488 6 6 0 -1.202235 -1.173684 -0.202751 7 1 0 -2.137180 1.326271 0.306891 8 1 0 0.000000 1.101830 1.536727 9 1 0 0.000000 -1.101830 1.536727 10 1 0 -1.223519 -1.335398 -1.267213 11 1 0 -2.137180 -1.326271 0.306891 12 1 0 -1.223519 1.335398 -1.267213 13 1 0 2.137180 1.326271 0.306891 14 1 0 1.223519 1.335398 -1.267213 15 1 0 1.223519 -1.335398 -1.267213 16 1 0 2.137180 -1.326271 0.306891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4844800 3.6213555 2.3559536 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 227.1652925918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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=4687656. SCF Done: E(RHF) = -231.579457834 A.U. after 10 cycles Convg = 0.9869D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005715178 -0.002975094 0.009329273 2 6 0.017452689 0.016446689 -0.019380037 3 6 -0.009039932 -0.005204690 0.004443040 4 6 -0.007023632 0.008339719 -0.003109255 5 6 0.010785692 -0.028338564 0.005591994 6 6 -0.003698878 0.010569316 0.001776978 7 1 0.000478136 -0.002489018 0.003760713 8 1 0.003337052 0.007782108 -0.005821629 9 1 0.000763032 -0.009508754 0.003819668 10 1 -0.001209751 0.002355042 -0.000170248 11 1 0.001486481 0.004284495 -0.000016164 12 1 -0.001716711 -0.001050444 0.001728634 13 1 -0.001924314 -0.004100113 0.000229946 14 1 -0.001782839 -0.001094789 0.001631449 15 1 -0.001275878 0.002310697 -0.000267433 16 1 -0.000915969 0.002673400 -0.003546930 ------------------------------------------------------------------- Cartesian Forces: Max 0.028338564 RMS 0.007551420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013594086 RMS 0.005312443 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 --- 0.00613 0.01173 0.01700 0.01975 0.02355 Eigenvalues --- 0.03731 0.04269 0.04687 0.05660 0.05819 Eigenvalues --- 0.05930 0.06119 0.06759 0.07259 0.07492 Eigenvalues --- 0.07704 0.07752 0.07844 0.07871 0.08586 Eigenvalues --- 0.08878 0.09305 0.13545 0.15237 0.15268 Eigenvalues --- 0.16220 0.17894 0.32469 0.34439 0.34439 Eigenvalues --- 0.34439 0.34443 0.34447 0.34447 0.34447 Eigenvalues --- 0.34494 0.34603 0.38505 0.40405 0.41067 Eigenvalues --- 0.42610 0.566261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.22112 0.22112 0.21892 0.21892 0.21892 D40 D16 D37 D12 D38 1 0.21892 0.21673 0.21673 0.20787 0.20787 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9315 Tangent TS vect // Eig F Eigenval 1 R1 0.05434 0.00029 0.00000 0.04269 2 R2 0.00405 0.00000 -0.02368 0.01173 3 R3 0.00296 0.00000 0.00000 0.01700 4 R4 -0.05434 -0.00029 0.00000 0.01975 5 R5 0.00000 0.00000 0.00664 0.02355 6 R6 0.57737 0.46375 0.00000 0.03731 7 R7 -0.00405 0.00000 0.00000 0.00613 8 R8 -0.00296 0.00000 0.00000 0.04687 9 R9 -0.05434 -0.00029 0.00000 0.05660 10 R10 -0.00296 0.00000 0.00000 0.05819 11 R11 -0.00405 0.00000 -0.01134 0.05930 12 R12 0.05434 0.00029 0.00000 0.06119 13 R13 0.00000 0.00000 0.00000 0.06759 14 R14 0.00296 0.00000 -0.00548 0.07259 15 R15 0.00405 0.00000 0.00000 0.07492 16 R16 -0.57737 -0.46375 0.00000 0.07704 17 A1 -0.02783 0.00686 0.00000 0.07752 18 A2 -0.01339 -0.03850 -0.00125 0.07844 19 A3 -0.01968 -0.03201 0.00000 0.07871 20 A4 0.00000 0.00000 0.00000 0.08586 21 A5 -0.00949 0.01148 0.00200 0.08878 22 A6 0.00949 -0.01148 0.00000 0.09305 23 A7 -0.10967 -0.08907 0.00000 0.13545 24 A8 0.02783 -0.00686 0.00000 0.15237 25 A9 0.01339 0.03850 0.00000 0.15268 26 A10 -0.03832 -0.10443 -0.01349 0.16220 27 A11 -0.00317 0.03497 0.00000 0.17894 28 A12 0.01968 0.03201 0.00722 0.32469 29 A13 -0.10967 -0.08907 0.00000 0.34439 30 A14 -0.00317 0.03497 0.00000 0.34439 31 A15 -0.03832 -0.10443 0.00000 0.34439 32 A16 0.01339 0.03850 -0.00148 0.34443 33 A17 0.02783 -0.00686 0.00000 0.34447 34 A18 0.01968 0.03201 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00949 -0.01148 -0.00592 0.34494 37 A21 -0.00949 0.01148 0.00000 0.34603 38 A22 -0.01339 -0.03850 0.00000 0.38505 39 A23 -0.02783 0.00686 0.00000 0.40405 40 A24 -0.01968 -0.03201 0.00129 0.41067 41 A25 0.10967 0.08907 0.00000 0.42610 42 A26 0.03832 0.10443 -0.03797 0.56626 43 A27 0.00317 -0.03497 0.000001000.00000 44 A28 0.10967 0.08907 0.000001000.00000 45 A29 0.00317 -0.03497 0.000001000.00000 46 A30 0.03832 0.10443 0.000001000.00000 47 D1 0.17079 0.23096 0.000001000.00000 48 D2 0.16920 0.23288 0.000001000.00000 49 D3 -0.00420 0.04513 0.000001000.00000 50 D4 -0.00579 0.04705 0.000001000.00000 51 D5 0.06143 0.04989 0.000001000.00000 52 D6 0.17079 0.23096 0.000001000.00000 53 D7 -0.00420 0.04513 0.000001000.00000 54 D8 0.05984 0.05181 0.000001000.00000 55 D9 0.16920 0.23288 0.000001000.00000 56 D10 -0.00579 0.04705 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00992 0.02616 0.000001000.00000 59 D13 0.00036 0.04219 0.000001000.00000 60 D14 -0.00036 -0.04219 0.000001000.00000 61 D15 -0.01028 -0.01604 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00992 -0.02616 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01028 0.01604 0.000001000.00000 66 D20 -0.06143 -0.04989 0.000001000.00000 67 D21 -0.05984 -0.05181 0.000001000.00000 68 D22 0.00420 -0.04513 0.000001000.00000 69 D23 0.00579 -0.04705 0.000001000.00000 70 D24 -0.17079 -0.23096 0.000001000.00000 71 D25 -0.16920 -0.23288 0.000001000.00000 72 D26 0.00420 -0.04513 0.000001000.00000 73 D27 -0.17079 -0.23096 0.000001000.00000 74 D28 0.00579 -0.04705 0.000001000.00000 75 D29 -0.16920 -0.23288 0.000001000.00000 76 D30 0.06143 0.04989 0.000001000.00000 77 D31 0.05984 0.05181 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00992 0.02616 0.000001000.00000 80 D34 0.00036 0.04219 0.000001000.00000 81 D35 -0.00036 -0.04219 0.000001000.00000 82 D36 -0.01028 -0.01604 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00992 -0.02616 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01028 0.01604 0.000001000.00000 87 D41 -0.06143 -0.04989 0.000001000.00000 88 D42 -0.05984 -0.05181 0.000001000.00000 RFO step: Lambda0=4.269278166D-02 Lambda=-2.28032188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.06191098 RMS(Int)= 0.00198476 Iteration 2 RMS(Cart)= 0.00291578 RMS(Int)= 0.00041497 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00041494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041494 ClnCor: largest displacement from symmetrization is 2.25D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60754 -0.00842 0.00000 0.00057 0.00057 2.60811 R2 2.03279 -0.00241 0.00000 -0.00351 -0.00351 2.02928 R3 2.03502 -0.00206 0.00000 -0.00327 -0.00327 2.03175 R4 2.60754 -0.00842 0.00000 0.00057 0.00057 2.60811 R5 2.03762 -0.00384 0.00000 -0.00002 -0.00002 2.03759 R6 4.43588 0.00422 0.00000 -0.17338 -0.17339 4.26250 R7 2.03279 -0.00241 0.00000 -0.00351 -0.00351 2.02928 R8 2.03502 -0.00206 0.00000 -0.00327 -0.00327 2.03175 R9 2.60754 -0.00842 0.00000 0.00057 0.00057 2.60811 R10 2.03502 -0.00206 0.00000 -0.00327 -0.00327 2.03175 R11 2.03279 -0.00241 0.00000 -0.00351 -0.00351 2.02928 R12 2.60754 -0.00842 0.00000 0.00057 0.00057 2.60811 R13 2.03762 -0.00384 0.00000 -0.00002 -0.00002 2.03759 R14 2.03502 -0.00206 0.00000 -0.00327 -0.00327 2.03175 R15 2.03279 -0.00241 0.00000 -0.00351 -0.00351 2.02928 R16 4.43588 0.00422 0.00000 -0.17339 -0.17339 4.26250 A1 2.11535 -0.00109 0.00000 -0.00109 -0.00145 2.11390 A2 2.08273 -0.00011 0.00000 -0.00138 -0.00035 2.08238 A3 2.01510 0.00139 0.00000 0.00352 0.00287 2.01797 A4 2.11561 0.00593 0.00000 -0.01157 -0.01209 2.10352 A5 2.06432 -0.00364 0.00000 -0.00211 -0.00268 2.06164 A6 2.06432 -0.00364 0.00000 -0.00211 -0.00268 2.06164 A7 1.63020 0.00718 0.00000 0.05967 0.05977 1.68997 A8 2.11535 -0.00109 0.00000 -0.00109 -0.00145 2.11390 A9 2.08273 -0.00011 0.00000 -0.00138 -0.00035 2.08238 A10 1.71312 0.00202 0.00000 -0.00603 -0.00636 1.70677 A11 1.72153 -0.01015 0.00000 -0.05929 -0.05936 1.66217 A12 2.01510 0.00139 0.00000 0.00352 0.00287 2.01797 A13 1.63020 0.00718 0.00000 0.05967 0.05977 1.68997 A14 1.72153 -0.01015 0.00000 -0.05929 -0.05936 1.66217 A15 1.71312 0.00202 0.00000 -0.00603 -0.00636 1.70677 A16 2.08273 -0.00011 0.00000 -0.00138 -0.00035 2.08238 A17 2.11535 -0.00109 0.00000 -0.00109 -0.00145 2.11390 A18 2.01510 0.00139 0.00000 0.00352 0.00287 2.01797 A19 2.11561 0.00593 0.00000 -0.01157 -0.01209 2.10352 A20 2.06432 -0.00364 0.00000 -0.00211 -0.00268 2.06164 A21 2.06432 -0.00364 0.00000 -0.00211 -0.00268 2.06164 A22 2.08273 -0.00011 0.00000 -0.00138 -0.00035 2.08238 A23 2.11535 -0.00109 0.00000 -0.00109 -0.00145 2.11390 A24 2.01510 0.00139 0.00000 0.00352 0.00287 2.01797 A25 1.63020 0.00718 0.00000 0.05968 0.05977 1.68997 A26 1.71312 0.00202 0.00000 -0.00602 -0.00636 1.70677 A27 1.72153 -0.01015 0.00000 -0.05929 -0.05936 1.66217 A28 1.63020 0.00718 0.00000 0.05968 0.05977 1.68997 A29 1.72153 -0.01015 0.00000 -0.05929 -0.05936 1.66217 A30 1.71312 0.00202 0.00000 -0.00602 -0.00636 1.70677 D1 -3.04382 -0.00687 0.00000 -0.07517 -0.07507 -3.11889 D2 0.39901 -0.00109 0.00000 -0.01539 -0.01537 0.38364 D3 -0.31324 -0.00600 0.00000 -0.07141 -0.07143 -0.38467 D4 3.12959 -0.00022 0.00000 -0.01162 -0.01173 3.11786 D5 -1.46502 0.01359 0.00000 0.10548 0.10539 -1.35962 D6 3.04382 0.00687 0.00000 0.07518 0.07507 3.11889 D7 0.31324 0.00600 0.00000 0.07141 0.07143 0.38467 D8 1.37534 0.00781 0.00000 0.04569 0.04570 1.42103 D9 -0.39901 0.00109 0.00000 0.01539 0.01537 -0.38364 D10 -3.12959 0.00022 0.00000 0.01162 0.01173 -3.11786 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10064 -0.00020 0.00000 0.00181 0.00081 2.10145 D13 -2.13267 -0.00069 0.00000 -0.01026 -0.01060 -2.14327 D14 2.13267 0.00069 0.00000 0.01026 0.01060 2.14327 D15 -2.04988 0.00050 0.00000 0.01207 0.01141 -2.03847 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10064 0.00020 0.00000 -0.00181 -0.00081 -2.10145 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04988 -0.00050 0.00000 -0.01207 -0.01141 2.03847 D20 1.46502 -0.01359 0.00000 -0.10548 -0.10539 1.35962 D21 -1.37534 -0.00781 0.00000 -0.04569 -0.04570 -1.42103 D22 -0.31324 -0.00600 0.00000 -0.07141 -0.07143 -0.38467 D23 3.12959 -0.00022 0.00000 -0.01162 -0.01173 3.11786 D24 -3.04382 -0.00687 0.00000 -0.07518 -0.07507 -3.11889 D25 0.39901 -0.00109 0.00000 -0.01539 -0.01537 0.38364 D26 0.31324 0.00600 0.00000 0.07141 0.07143 0.38467 D27 3.04382 0.00687 0.00000 0.07517 0.07507 3.11889 D28 -3.12959 0.00022 0.00000 0.01162 0.01173 -3.11786 D29 -0.39901 0.00109 0.00000 0.01539 0.01537 -0.38364 D30 1.46502 -0.01359 0.00000 -0.10548 -0.10539 1.35962 D31 -1.37534 -0.00781 0.00000 -0.04569 -0.04570 -1.42103 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10064 0.00020 0.00000 -0.00181 -0.00081 -2.10145 D34 2.13267 0.00069 0.00000 0.01026 0.01060 2.14327 D35 -2.13267 -0.00069 0.00000 -0.01026 -0.01060 -2.14327 D36 2.04988 -0.00050 0.00000 -0.01207 -0.01141 2.03847 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10064 -0.00020 0.00000 0.00181 0.00081 2.10145 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04988 0.00050 0.00000 0.01207 0.01141 -2.03847 D41 -1.46502 0.01359 0.00000 0.10548 0.10539 -1.35962 D42 1.37534 0.00781 0.00000 0.04569 0.04570 1.42103 Item Value Threshold Converged? Maximum Force 0.013594 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.182476 0.001800 NO RMS Displacement 0.061918 0.001200 NO Predicted change in Energy=-1.170227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057785 -0.522365 0.190121 2 6 0 0.035533 0.277993 1.310628 3 6 0 1.203742 0.323621 2.044127 4 6 0 0.912916 -1.629991 3.133451 5 6 0 -0.297608 -1.959866 2.558446 6 6 0 -0.348611 -2.475977 1.279445 7 1 0 -0.954954 -0.549441 -0.399371 8 1 0 -0.878515 0.588874 1.790720 9 1 0 -1.190911 -1.509628 2.960834 10 1 0 0.524639 -2.948946 0.867499 11 1 0 -1.283316 -2.755198 0.830548 12 1 0 0.840763 -0.825392 -0.316584 13 1 0 1.293762 0.958559 2.905461 14 1 0 2.129630 0.038929 1.577602 15 1 0 1.813506 -2.084625 2.761685 16 1 0 0.965400 -1.247197 4.135380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380151 0.000000 3 C 2.396764 1.380151 0.000000 4 C 3.291243 2.780807 2.255616 0.000000 5 C 2.780807 2.583805 2.780807 1.380151 0.000000 6 C 2.255616 2.780807 3.291243 2.396764 1.380151 7 H 1.073847 2.142383 3.375335 4.139729 3.342168 8 H 2.114325 1.078248 2.114325 3.152065 2.724506 9 H 3.152065 2.724506 3.152065 2.114325 1.078248 10 H 2.585798 3.293740 3.543349 2.650460 2.124541 11 H 2.626331 3.342168 4.139729 3.375335 2.142383 12 H 1.075158 2.124541 2.650460 3.543349 3.293740 13 H 3.375335 2.142383 1.073847 2.626331 3.342168 14 H 2.650460 2.124541 1.075158 2.585798 3.293740 15 H 3.543349 3.293740 2.585798 1.075158 2.124541 16 H 4.139729 3.342168 2.626331 1.073847 2.142383 6 7 8 9 10 6 C 0.000000 7 H 2.626331 0.000000 8 H 3.152065 2.469434 0.000000 9 H 2.114325 3.502658 2.422905 0.000000 10 H 1.075158 3.090595 3.916293 3.065420 0.000000 11 H 1.073847 2.546740 3.502658 2.469434 1.818682 12 H 2.585798 1.818682 3.065420 3.916293 2.451830 13 H 4.139729 4.272319 2.469434 3.502658 4.473638 14 H 3.543349 3.710696 3.065420 3.916293 3.465204 15 H 2.650460 4.473638 3.916293 3.065420 2.448708 16 H 3.375335 4.973790 3.502658 2.469434 3.710696 11 12 13 14 15 11 H 0.000000 12 H 3.090595 0.000000 13 H 4.973790 3.710696 0.000000 14 H 4.473638 2.448708 1.818682 0.000000 15 H 3.710696 3.465204 3.090595 2.451830 0.000000 16 H 4.272319 4.473638 2.546740 3.090595 1.818682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198382 1.127808 -0.199660 2 6 0 0.000000 1.291902 0.464997 3 6 0 1.198382 1.127808 -0.199660 4 6 0 1.198382 -1.127808 -0.199660 5 6 0 0.000000 -1.291902 0.464997 6 6 0 -1.198382 -1.127808 -0.199660 7 1 0 -2.136159 1.273370 0.302866 8 1 0 0.000000 1.211452 1.540240 9 1 0 0.000000 -1.211452 1.540240 10 1 0 -1.224354 -1.225915 -1.270017 11 1 0 -2.136159 -1.273370 0.302866 12 1 0 -1.224354 1.225915 -1.270017 13 1 0 2.136159 1.273370 0.302866 14 1 0 1.224354 1.225915 -1.270017 15 1 0 1.224354 -1.225915 -1.270017 16 1 0 2.136159 -1.273370 0.302866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5074196 3.7321448 2.4061585 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.6123768020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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=4687656. SCF Done: E(RHF) = -231.590896328 A.U. after 10 cycles Convg = 0.8863D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006022817 -0.003421170 0.008257997 2 6 0.014440389 0.008564225 -0.013733587 3 6 -0.008139022 -0.004840307 0.005147911 4 6 -0.006146276 0.008545873 -0.002316156 5 6 0.010337212 -0.018998681 0.001635350 6 6 -0.004030071 0.009965011 0.000793930 7 1 0.000131420 -0.000213116 0.001493583 8 1 0.002997788 0.006168796 -0.004854626 9 1 0.000915794 -0.007816902 0.002943729 10 1 -0.000881708 -0.000080866 0.000378753 11 1 0.000360651 0.001326734 0.000634971 12 1 -0.000787164 0.000554228 0.000024628 13 1 -0.001078442 -0.001024455 -0.000284493 14 1 -0.000577001 0.000695164 0.000333495 15 1 -0.000671544 0.000060070 0.000687620 16 1 -0.000849210 0.000515395 -0.001143106 ------------------------------------------------------------------- Cartesian Forces: Max 0.018998681 RMS 0.005700434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009654463 RMS 0.003706672 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 --- 0.00605 0.01581 0.01610 0.02006 0.02462 Eigenvalues --- 0.03911 0.04202 0.04945 0.05548 0.05850 Eigenvalues --- 0.06217 0.06263 0.06812 0.07000 0.07134 Eigenvalues --- 0.07877 0.07913 0.07918 0.07969 0.08877 Eigenvalues --- 0.08903 0.09175 0.14333 0.14953 0.14963 Eigenvalues --- 0.16220 0.18269 0.32347 0.34439 0.34439 Eigenvalues --- 0.34439 0.34444 0.34447 0.34447 0.34447 Eigenvalues --- 0.34498 0.34603 0.38459 0.40373 0.40992 Eigenvalues --- 0.42520 0.563161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21986 0.21986 0.21758 0.21758 0.21758 D36 D16 D37 D12 D38 1 0.21758 0.21531 0.21531 0.20865 0.20865 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9028 Tangent TS vect // Eig F Eigenval 1 R1 0.05422 0.00045 0.00000 0.04202 2 R2 0.00406 0.00000 -0.01650 0.01581 3 R3 0.00297 0.00000 0.00000 0.01610 4 R4 -0.05422 -0.00045 0.00000 0.02006 5 R5 0.00000 0.00000 0.00695 0.02462 6 R6 0.57837 0.43702 0.00000 0.03911 7 R7 -0.00406 0.00000 0.00000 0.00605 8 R8 -0.00297 0.00000 0.00000 0.04945 9 R9 -0.05422 -0.00045 0.00000 0.05548 10 R10 -0.00297 0.00000 0.00000 0.05850 11 R11 -0.00406 0.00000 0.00000 0.06217 12 R12 0.05422 0.00045 -0.00608 0.06263 13 R13 0.00000 0.00000 0.00000 0.06812 14 R14 0.00297 0.00000 -0.00408 0.07000 15 R15 0.00406 0.00000 0.00000 0.07134 16 R16 -0.57837 -0.43702 0.00000 0.07877 17 A1 -0.03062 0.02138 0.00000 0.07913 18 A2 -0.01154 -0.04569 0.00000 0.07918 19 A3 -0.01833 -0.03634 0.00076 0.07969 20 A4 0.00000 0.00000 0.00000 0.08877 21 A5 -0.00905 0.01401 0.00000 0.08903 22 A6 0.00905 -0.01401 0.00129 0.09175 23 A7 -0.10918 -0.08436 0.00000 0.14333 24 A8 0.03062 -0.02138 0.00000 0.14953 25 A9 0.01154 0.04569 0.00000 0.14963 26 A10 -0.03888 -0.10667 -0.00882 0.16220 27 A11 -0.00298 0.04148 0.00000 0.18269 28 A12 0.01833 0.03634 0.00581 0.32347 29 A13 -0.10918 -0.08436 0.00000 0.34439 30 A14 -0.00298 0.04148 0.00000 0.34439 31 A15 -0.03888 -0.10667 0.00000 0.34439 32 A16 0.01154 0.04569 -0.00054 0.34444 33 A17 0.03062 -0.02138 0.00000 0.34447 34 A18 0.01833 0.03634 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00905 -0.01401 -0.00240 0.34498 37 A21 -0.00905 0.01401 0.00000 0.34603 38 A22 -0.01154 -0.04569 0.00000 0.38459 39 A23 -0.03062 0.02138 0.00000 0.40373 40 A24 -0.01833 -0.03634 0.00307 0.40992 41 A25 0.10918 0.08436 0.00000 0.42520 42 A26 0.03888 0.10667 0.02657 0.56316 43 A27 0.00298 -0.04148 0.000001000.00000 44 A28 0.10918 0.08436 0.000001000.00000 45 A29 0.00298 -0.04148 0.000001000.00000 46 A30 0.03888 0.10667 0.000001000.00000 47 D1 0.17026 0.23540 0.000001000.00000 48 D2 0.16844 0.23822 0.000001000.00000 49 D3 -0.00448 0.05575 0.000001000.00000 50 D4 -0.00631 0.05858 0.000001000.00000 51 D5 0.06099 0.04712 0.000001000.00000 52 D6 0.17026 0.23540 0.000001000.00000 53 D7 -0.00448 0.05575 0.000001000.00000 54 D8 0.05916 0.04995 0.000001000.00000 55 D9 0.16844 0.23822 0.000001000.00000 56 D10 -0.00631 0.05858 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00804 0.03982 0.000001000.00000 59 D13 0.00346 0.06698 0.000001000.00000 60 D14 -0.00346 -0.06698 0.000001000.00000 61 D15 -0.01150 -0.02717 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00804 -0.03982 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01150 0.02717 0.000001000.00000 66 D20 -0.06099 -0.04712 0.000001000.00000 67 D21 -0.05916 -0.04995 0.000001000.00000 68 D22 0.00448 -0.05575 0.000001000.00000 69 D23 0.00631 -0.05858 0.000001000.00000 70 D24 -0.17026 -0.23540 0.000001000.00000 71 D25 -0.16844 -0.23822 0.000001000.00000 72 D26 0.00448 -0.05575 0.000001000.00000 73 D27 -0.17026 -0.23540 0.000001000.00000 74 D28 0.00631 -0.05858 0.000001000.00000 75 D29 -0.16844 -0.23822 0.000001000.00000 76 D30 0.06099 0.04712 0.000001000.00000 77 D31 0.05916 0.04995 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00804 0.03982 0.000001000.00000 80 D34 0.00346 0.06698 0.000001000.00000 81 D35 -0.00346 -0.06698 0.000001000.00000 82 D36 -0.01150 -0.02717 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00804 -0.03982 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01150 0.02717 0.000001000.00000 87 D41 -0.06099 -0.04712 0.000001000.00000 88 D42 -0.05916 -0.04995 0.000001000.00000 RFO step: Lambda0=4.202482178D-02 Lambda=-1.31836733D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.05996319 RMS(Int)= 0.00218511 Iteration 2 RMS(Cart)= 0.00326410 RMS(Int)= 0.00044200 Iteration 3 RMS(Cart)= 0.00000939 RMS(Int)= 0.00044196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044196 ClnCor: largest displacement from symmetrization is 1.13D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60811 -0.00525 0.00000 0.00051 0.00051 2.60862 R2 2.02928 -0.00092 0.00000 -0.00142 -0.00142 2.02786 R3 2.03175 -0.00083 0.00000 -0.00147 -0.00147 2.03029 R4 2.60811 -0.00525 0.00000 0.00051 0.00051 2.60862 R5 2.03759 -0.00292 0.00000 0.00074 0.00074 2.03833 R6 4.26250 0.00374 0.00000 -0.17754 -0.17754 4.08496 R7 2.02928 -0.00092 0.00000 -0.00142 -0.00142 2.02786 R8 2.03175 -0.00083 0.00000 -0.00147 -0.00147 2.03029 R9 2.60811 -0.00525 0.00000 0.00051 0.00051 2.60862 R10 2.03175 -0.00083 0.00000 -0.00147 -0.00147 2.03029 R11 2.02928 -0.00092 0.00000 -0.00142 -0.00142 2.02786 R12 2.60811 -0.00525 0.00000 0.00051 0.00051 2.60862 R13 2.03759 -0.00292 0.00000 0.00074 0.00074 2.03833 R14 2.03175 -0.00083 0.00000 -0.00147 -0.00147 2.03029 R15 2.02928 -0.00092 0.00000 -0.00142 -0.00142 2.02786 R16 4.26250 0.00374 0.00000 -0.17754 -0.17754 4.08496 A1 2.11390 -0.00108 0.00000 -0.00587 -0.00702 2.10688 A2 2.08238 -0.00006 0.00000 -0.00425 -0.00350 2.07888 A3 2.01797 0.00062 0.00000 -0.00207 -0.00219 2.01577 A4 2.10352 0.00481 0.00000 -0.01147 -0.01200 2.09152 A5 2.06164 -0.00288 0.00000 -0.00218 -0.00253 2.05911 A6 2.06164 -0.00288 0.00000 -0.00218 -0.00253 2.05911 A7 1.68997 0.00466 0.00000 0.06290 0.06244 1.75241 A8 2.11390 -0.00108 0.00000 -0.00587 -0.00702 2.10688 A9 2.08238 -0.00006 0.00000 -0.00425 -0.00350 2.07888 A10 1.70677 0.00267 0.00000 0.01185 0.01183 1.71860 A11 1.66217 -0.00630 0.00000 -0.04698 -0.04673 1.61544 A12 2.01797 0.00062 0.00000 -0.00207 -0.00219 2.01577 A13 1.68997 0.00466 0.00000 0.06290 0.06244 1.75241 A14 1.66217 -0.00630 0.00000 -0.04698 -0.04673 1.61544 A15 1.70677 0.00267 0.00000 0.01185 0.01183 1.71860 A16 2.08238 -0.00006 0.00000 -0.00425 -0.00350 2.07888 A17 2.11390 -0.00108 0.00000 -0.00587 -0.00702 2.10688 A18 2.01797 0.00062 0.00000 -0.00207 -0.00219 2.01577 A19 2.10352 0.00481 0.00000 -0.01147 -0.01200 2.09152 A20 2.06164 -0.00288 0.00000 -0.00218 -0.00253 2.05911 A21 2.06164 -0.00288 0.00000 -0.00218 -0.00253 2.05911 A22 2.08238 -0.00006 0.00000 -0.00425 -0.00350 2.07888 A23 2.11390 -0.00108 0.00000 -0.00587 -0.00702 2.10688 A24 2.01797 0.00062 0.00000 -0.00207 -0.00219 2.01577 A25 1.68997 0.00466 0.00000 0.06290 0.06244 1.75241 A26 1.70677 0.00267 0.00000 0.01185 0.01183 1.71860 A27 1.66217 -0.00630 0.00000 -0.04698 -0.04673 1.61544 A28 1.68997 0.00466 0.00000 0.06290 0.06244 1.75241 A29 1.66217 -0.00630 0.00000 -0.04698 -0.04673 1.61544 A30 1.70677 0.00267 0.00000 0.01185 0.01183 1.71860 D1 -3.11889 -0.00372 0.00000 -0.05791 -0.05809 3.10620 D2 0.38364 -0.00013 0.00000 -0.00872 -0.00886 0.37478 D3 -0.38467 -0.00504 0.00000 -0.09275 -0.09273 -0.47740 D4 3.11786 -0.00145 0.00000 -0.04356 -0.04349 3.07437 D5 -1.35962 0.00965 0.00000 0.11137 0.11141 -1.24821 D6 3.11889 0.00372 0.00000 0.05792 0.05809 -3.10620 D7 0.38467 0.00504 0.00000 0.09275 0.09273 0.47740 D8 1.42103 0.00607 0.00000 0.06218 0.06217 1.48320 D9 -0.38364 0.00013 0.00000 0.00872 0.00886 -0.37478 D10 -3.11786 0.00145 0.00000 0.04356 0.04349 -3.07437 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10145 -0.00045 0.00000 -0.00229 -0.00319 2.09825 D13 -2.14327 -0.00062 0.00000 -0.01175 -0.01274 -2.15601 D14 2.14327 0.00062 0.00000 0.01175 0.01274 2.15601 D15 -2.03847 0.00017 0.00000 0.00946 0.00954 -2.02892 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10145 0.00045 0.00000 0.00229 0.00319 -2.09825 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03847 -0.00017 0.00000 -0.00946 -0.00954 2.02892 D20 1.35962 -0.00965 0.00000 -0.11137 -0.11141 1.24821 D21 -1.42103 -0.00607 0.00000 -0.06218 -0.06217 -1.48320 D22 -0.38467 -0.00504 0.00000 -0.09275 -0.09273 -0.47740 D23 3.11786 -0.00145 0.00000 -0.04356 -0.04349 3.07437 D24 -3.11889 -0.00372 0.00000 -0.05792 -0.05809 3.10620 D25 0.38364 -0.00013 0.00000 -0.00872 -0.00886 0.37478 D26 0.38467 0.00504 0.00000 0.09275 0.09273 0.47740 D27 3.11889 0.00372 0.00000 0.05791 0.05809 -3.10620 D28 -3.11786 0.00145 0.00000 0.04356 0.04349 -3.07437 D29 -0.38364 0.00013 0.00000 0.00872 0.00886 -0.37478 D30 1.35962 -0.00965 0.00000 -0.11137 -0.11141 1.24821 D31 -1.42103 -0.00607 0.00000 -0.06218 -0.06217 -1.48320 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10145 0.00045 0.00000 0.00229 0.00319 -2.09825 D34 2.14327 0.00062 0.00000 0.01175 0.01274 2.15601 D35 -2.14327 -0.00062 0.00000 -0.01175 -0.01274 -2.15601 D36 2.03847 -0.00017 0.00000 -0.00946 -0.00954 2.02892 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10145 -0.00045 0.00000 -0.00229 -0.00319 2.09825 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03847 0.00017 0.00000 0.00946 0.00954 -2.02892 D41 -1.35962 0.00965 0.00000 0.11137 0.11141 -1.24821 D42 1.42103 0.00607 0.00000 0.06218 0.06217 1.48320 Item Value Threshold Converged? Maximum Force 0.009654 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.216533 0.001800 NO RMS Displacement 0.059801 0.001200 NO Predicted change in Energy=-7.581183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066578 -0.559661 0.218156 2 6 0 0.051826 0.306345 1.286604 3 6 0 1.190850 0.283577 2.066138 4 6 0 0.912137 -1.588665 3.110090 5 6 0 -0.291181 -1.997787 2.571376 6 6 0 -0.345291 -2.431902 1.262108 7 1 0 -0.959036 -0.576464 -0.377470 8 1 0 -0.853452 0.696265 1.724664 9 1 0 -1.198892 -1.624212 3.018550 10 1 0 0.532011 -2.865254 0.818439 11 1 0 -1.278500 -2.722446 0.819118 12 1 0 0.823090 -0.909950 -0.271829 13 1 0 1.284149 0.927827 2.919233 14 1 0 2.116724 -0.042433 1.629364 15 1 0 1.825646 -1.997737 2.719632 16 1 0 0.964686 -1.218155 4.115821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380423 0.000000 3 C 2.388977 1.380423 0.000000 4 C 3.221803 2.767002 2.161667 0.000000 5 C 2.767002 2.660323 2.767002 1.380423 0.000000 6 C 2.161667 2.767002 3.221803 2.388977 1.380423 7 H 1.073096 2.137835 3.366438 4.085207 3.340941 8 H 2.113312 1.078639 2.113312 3.202751 2.879407 9 H 3.202751 2.879407 3.202751 2.113312 1.078639 10 H 2.456504 3.241728 3.450501 2.650631 2.122012 11 H 2.550990 3.340941 4.085207 3.366438 2.137835 12 H 1.074381 2.122012 2.650631 3.450501 3.241728 13 H 3.366438 2.137835 1.073096 2.550990 3.340941 14 H 2.650631 2.122012 1.074381 2.456504 3.241728 15 H 3.450501 3.241728 2.456504 1.074381 2.122012 16 H 4.085207 3.340941 2.550990 1.073096 2.137835 6 7 8 9 10 6 C 0.000000 7 H 2.550990 0.000000 8 H 3.202751 2.459666 0.000000 9 H 2.113312 3.562059 2.679195 0.000000 10 H 1.074381 2.981943 3.927490 3.062141 0.000000 11 H 1.073096 2.477725 3.562059 2.459666 1.816135 12 H 2.456504 1.816135 3.062141 3.927490 2.257570 13 H 4.085207 4.261810 2.459666 3.562059 4.400740 14 H 3.450501 3.711183 3.062141 3.927490 3.337250 15 H 2.650631 4.400740 3.927490 3.062141 2.457766 16 H 3.366438 4.929721 3.562059 2.459666 3.711183 11 12 13 14 15 11 H 0.000000 12 H 2.981943 0.000000 13 H 4.929721 3.711183 0.000000 14 H 4.400740 2.457766 1.816135 0.000000 15 H 3.711183 3.337250 2.981943 2.257570 0.000000 16 H 4.261810 4.400740 2.477725 2.981943 1.816135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194489 1.080833 -0.193503 2 6 0 0.000000 1.330161 0.451943 3 6 0 1.194489 1.080833 -0.193503 4 6 0 1.194489 -1.080833 -0.193503 5 6 0 0.000000 -1.330161 0.451943 6 6 0 -1.194489 -1.080833 -0.193503 7 1 0 -2.130905 1.238862 0.306183 8 1 0 0.000000 1.339598 1.530541 9 1 0 0.000000 -1.339598 1.530541 10 1 0 -1.228883 -1.128785 -1.266263 11 1 0 -2.130905 -1.238862 0.306183 12 1 0 -1.228883 1.128785 -1.266263 13 1 0 2.130905 1.238862 0.306183 14 1 0 1.228883 1.128785 -1.266263 15 1 0 1.228883 -1.128785 -1.266263 16 1 0 2.130905 -1.238862 0.306183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474245 3.8363605 2.4490408 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 230.0886676237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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=4687656. SCF Done: E(RHF) = -231.598173416 A.U. after 10 cycles Convg = 0.9151D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005516357 -0.001794870 0.003993829 2 6 0.009158165 0.002482308 -0.007364199 3 6 -0.005045131 -0.001478864 0.004686367 4 6 -0.003963483 0.005787063 0.000634922 5 6 0.007382172 -0.009447850 -0.000712003 6 6 -0.004434708 0.005471057 -0.000057616 7 1 0.000144497 0.000981646 -0.000275493 8 1 0.003006071 0.004243974 -0.003981963 9 1 0.001462374 -0.006125746 0.001800141 10 1 -0.000966227 -0.002168381 0.001101447 11 1 -0.000113858 -0.000753848 0.000692209 12 1 -0.000312642 0.002222047 -0.001346633 13 1 -0.000075979 0.000833793 -0.000599517 14 1 0.000131514 0.002519900 -0.000693879 15 1 -0.000522071 -0.001870528 0.001754202 16 1 -0.000334335 -0.000901700 0.000368185 ------------------------------------------------------------------- Cartesian Forces: Max 0.009447850 RMS 0.003548427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005778673 RMS 0.002375247 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 --- 0.00597 0.01502 0.01686 0.02034 0.02581 Eigenvalues --- 0.04079 0.04106 0.05155 0.05437 0.06012 Eigenvalues --- 0.06302 0.06427 0.06734 0.06747 0.06948 Eigenvalues --- 0.07993 0.08083 0.08124 0.08161 0.08574 Eigenvalues --- 0.09330 0.09534 0.14678 0.14698 0.15216 Eigenvalues --- 0.16293 0.18695 0.32192 0.34439 0.34439 Eigenvalues --- 0.34439 0.34444 0.34447 0.34447 0.34447 Eigenvalues --- 0.34499 0.34603 0.38445 0.40379 0.40971 Eigenvalues --- 0.42367 0.558701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21877 0.21877 0.21618 0.21618 0.21618 D15 D37 D16 D38 D12 1 0.21618 0.21359 0.21359 0.20954 0.20954 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8485 Tangent TS vect // Eig F Eigenval 1 R1 0.05397 0.00044 0.00000 0.04106 2 R2 0.00406 0.00000 0.00000 0.01502 3 R3 0.00297 0.00000 -0.00865 0.01686 4 R4 -0.05397 -0.00044 0.00000 0.02034 5 R5 0.00000 0.00000 0.00413 0.02581 6 R6 0.57967 0.39169 0.00000 0.04079 7 R7 -0.00406 0.00000 0.00000 0.00597 8 R8 -0.00297 0.00000 0.00000 0.05155 9 R9 -0.05397 -0.00044 0.00000 0.05437 10 R10 -0.00297 0.00000 0.00000 0.06012 11 R11 -0.00406 0.00000 0.00000 0.06302 12 R12 0.05397 0.00044 0.00059 0.06427 13 R13 0.00000 0.00000 0.00000 0.06734 14 R14 0.00297 0.00000 0.00000 0.06747 15 R15 0.00406 0.00000 -0.00050 0.06948 16 R16 -0.57967 -0.39169 0.00000 0.07993 17 A1 -0.03593 0.03774 0.00000 0.08083 18 A2 -0.01167 -0.05643 0.00000 0.08124 19 A3 -0.01845 -0.04138 -0.00014 0.08161 20 A4 0.00000 0.00000 0.00000 0.08574 21 A5 -0.00828 0.01616 0.00000 0.09330 22 A6 0.00828 -0.01616 0.00179 0.09534 23 A7 -0.10917 -0.07630 0.00000 0.14678 24 A8 0.03593 -0.03774 0.00000 0.14698 25 A9 0.01167 0.05643 0.00000 0.15216 26 A10 -0.03981 -0.10829 -0.00407 0.16293 27 A11 -0.00277 0.05324 0.00000 0.18695 28 A12 0.01845 0.04138 0.00562 0.32192 29 A13 -0.10917 -0.07630 0.00000 0.34439 30 A14 -0.00277 0.05324 0.00000 0.34439 31 A15 -0.03981 -0.10829 0.00000 0.34439 32 A16 0.01167 0.05643 -0.00058 0.34444 33 A17 0.03593 -0.03774 0.00000 0.34447 34 A18 0.01845 0.04138 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00828 -0.01616 -0.00058 0.34499 37 A21 -0.00828 0.01616 0.00000 0.34603 38 A22 -0.01167 -0.05643 0.00000 0.38445 39 A23 -0.03593 0.03774 0.00000 0.40379 40 A24 -0.01845 -0.04138 0.00765 0.40971 41 A25 0.10917 0.07630 0.00000 0.42367 42 A26 0.03981 0.10829 0.01713 0.55870 43 A27 0.00277 -0.05324 0.000001000.00000 44 A28 0.10917 0.07630 0.000001000.00000 45 A29 0.00277 -0.05324 0.000001000.00000 46 A30 0.03981 0.10829 0.000001000.00000 47 D1 0.16889 0.23925 0.000001000.00000 48 D2 0.16698 0.24299 0.000001000.00000 49 D3 -0.00476 0.07476 0.000001000.00000 50 D4 -0.00667 0.07849 0.000001000.00000 51 D5 0.05997 0.04192 0.000001000.00000 52 D6 0.16889 0.23925 0.000001000.00000 53 D7 -0.00476 0.07476 0.000001000.00000 54 D8 0.05806 0.04565 0.000001000.00000 55 D9 0.16698 0.24299 0.000001000.00000 56 D10 -0.00667 0.07849 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00597 0.05866 0.000001000.00000 59 D13 0.00739 0.09746 0.000001000.00000 60 D14 -0.00739 -0.09746 0.000001000.00000 61 D15 -0.01336 -0.03881 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00597 -0.05866 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01336 0.03881 0.000001000.00000 66 D20 -0.05997 -0.04192 0.000001000.00000 67 D21 -0.05806 -0.04565 0.000001000.00000 68 D22 0.00476 -0.07476 0.000001000.00000 69 D23 0.00667 -0.07849 0.000001000.00000 70 D24 -0.16889 -0.23925 0.000001000.00000 71 D25 -0.16698 -0.24299 0.000001000.00000 72 D26 0.00476 -0.07476 0.000001000.00000 73 D27 -0.16889 -0.23925 0.000001000.00000 74 D28 0.00667 -0.07849 0.000001000.00000 75 D29 -0.16698 -0.24299 0.000001000.00000 76 D30 0.05997 0.04192 0.000001000.00000 77 D31 0.05806 0.04565 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00597 0.05866 0.000001000.00000 80 D34 0.00739 0.09746 0.000001000.00000 81 D35 -0.00739 -0.09746 0.000001000.00000 82 D36 -0.01336 -0.03881 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00597 -0.05866 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01336 0.03881 0.000001000.00000 87 D41 -0.05997 -0.04192 0.000001000.00000 88 D42 -0.05806 -0.04565 0.000001000.00000 RFO step: Lambda0=4.106416799D-02 Lambda=-4.89234402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04111440 RMS(Int)= 0.00150959 Iteration 2 RMS(Cart)= 0.00211302 RMS(Int)= 0.00051599 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00051598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051598 ClnCor: largest displacement from symmetrization is 1.59D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60862 -0.00119 0.00000 0.00751 0.00751 2.61613 R2 2.02786 0.00002 0.00000 0.00073 0.00073 2.02858 R3 2.03029 -0.00037 0.00000 -0.00115 -0.00115 2.02913 R4 2.60862 -0.00119 0.00000 0.00751 0.00751 2.61613 R5 2.03833 -0.00261 0.00000 0.00042 0.00042 2.03875 R6 4.08496 0.00578 0.00000 -0.12600 -0.12600 3.95896 R7 2.02786 0.00002 0.00000 0.00073 0.00073 2.02858 R8 2.03029 -0.00037 0.00000 -0.00115 -0.00115 2.02913 R9 2.60862 -0.00119 0.00000 0.00751 0.00751 2.61613 R10 2.03029 -0.00037 0.00000 -0.00115 -0.00115 2.02913 R11 2.02786 0.00002 0.00000 0.00073 0.00073 2.02858 R12 2.60862 -0.00119 0.00000 0.00751 0.00751 2.61613 R13 2.03833 -0.00261 0.00000 0.00042 0.00042 2.03875 R14 2.03029 -0.00037 0.00000 -0.00115 -0.00115 2.02913 R15 2.02786 0.00002 0.00000 0.00073 0.00073 2.02858 R16 4.08496 0.00578 0.00000 -0.12600 -0.12600 3.95896 A1 2.10688 -0.00078 0.00000 -0.00927 -0.01079 2.09609 A2 2.07888 -0.00033 0.00000 -0.00991 -0.01056 2.06832 A3 2.01577 0.00001 0.00000 -0.01160 -0.01223 2.00354 A4 2.09152 0.00507 0.00000 -0.00144 -0.00192 2.08960 A5 2.05911 -0.00268 0.00000 -0.00320 -0.00312 2.05599 A6 2.05911 -0.00268 0.00000 -0.00320 -0.00312 2.05599 A7 1.75241 0.00180 0.00000 0.04712 0.04626 1.79867 A8 2.10688 -0.00078 0.00000 -0.00927 -0.01079 2.09609 A9 2.07888 -0.00033 0.00000 -0.00991 -0.01056 2.06832 A10 1.71860 0.00269 0.00000 0.02530 0.02567 1.74426 A11 1.61544 -0.00202 0.00000 -0.00228 -0.00185 1.61359 A12 2.01577 0.00001 0.00000 -0.01160 -0.01223 2.00354 A13 1.75241 0.00180 0.00000 0.04712 0.04626 1.79867 A14 1.61544 -0.00202 0.00000 -0.00228 -0.00185 1.61359 A15 1.71860 0.00269 0.00000 0.02530 0.02567 1.74426 A16 2.07888 -0.00033 0.00000 -0.00991 -0.01056 2.06832 A17 2.10688 -0.00078 0.00000 -0.00927 -0.01079 2.09609 A18 2.01577 0.00001 0.00000 -0.01160 -0.01223 2.00354 A19 2.09152 0.00507 0.00000 -0.00144 -0.00192 2.08960 A20 2.05911 -0.00268 0.00000 -0.00320 -0.00312 2.05599 A21 2.05911 -0.00268 0.00000 -0.00320 -0.00312 2.05599 A22 2.07888 -0.00033 0.00000 -0.00991 -0.01056 2.06832 A23 2.10688 -0.00078 0.00000 -0.00927 -0.01079 2.09609 A24 2.01577 0.00001 0.00000 -0.01160 -0.01223 2.00354 A25 1.75241 0.00180 0.00000 0.04712 0.04626 1.79867 A26 1.71860 0.00269 0.00000 0.02530 0.02567 1.74426 A27 1.61544 -0.00202 0.00000 -0.00228 -0.00185 1.61359 A28 1.75241 0.00180 0.00000 0.04712 0.04626 1.79867 A29 1.61544 -0.00202 0.00000 -0.00228 -0.00185 1.61359 A30 1.71860 0.00269 0.00000 0.02530 0.02567 1.74426 D1 3.10620 -0.00113 0.00000 -0.02890 -0.02947 3.07674 D2 0.37478 0.00034 0.00000 -0.00734 -0.00771 0.36707 D3 -0.47740 -0.00394 0.00000 -0.11062 -0.11038 -0.58778 D4 3.07437 -0.00247 0.00000 -0.08906 -0.08862 2.98575 D5 -1.24821 0.00534 0.00000 0.08810 0.08835 -1.15987 D6 -3.10620 0.00113 0.00000 0.02890 0.02947 -3.07674 D7 0.47740 0.00394 0.00000 0.11062 0.11038 0.58778 D8 1.48320 0.00387 0.00000 0.06654 0.06659 1.54979 D9 -0.37478 -0.00034 0.00000 0.00734 0.00771 -0.36707 D10 -3.07437 0.00247 0.00000 0.08906 0.08862 -2.98575 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09825 -0.00053 0.00000 -0.00327 -0.00351 2.09474 D13 -2.15601 -0.00057 0.00000 -0.01240 -0.01310 -2.16911 D14 2.15601 0.00057 0.00000 0.01240 0.01310 2.16911 D15 -2.02892 0.00004 0.00000 0.00913 0.00959 -2.01933 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09825 0.00053 0.00000 0.00327 0.00351 -2.09474 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02892 -0.00004 0.00000 -0.00913 -0.00959 2.01933 D20 1.24821 -0.00534 0.00000 -0.08810 -0.08835 1.15987 D21 -1.48320 -0.00387 0.00000 -0.06654 -0.06659 -1.54979 D22 -0.47740 -0.00394 0.00000 -0.11062 -0.11038 -0.58778 D23 3.07437 -0.00247 0.00000 -0.08906 -0.08862 2.98575 D24 3.10620 -0.00113 0.00000 -0.02890 -0.02947 3.07674 D25 0.37478 0.00034 0.00000 -0.00734 -0.00771 0.36707 D26 0.47740 0.00394 0.00000 0.11062 0.11038 0.58778 D27 -3.10620 0.00113 0.00000 0.02890 0.02947 -3.07674 D28 -3.07437 0.00247 0.00000 0.08906 0.08862 -2.98575 D29 -0.37478 -0.00034 0.00000 0.00734 0.00771 -0.36707 D30 1.24821 -0.00534 0.00000 -0.08810 -0.08835 1.15987 D31 -1.48320 -0.00387 0.00000 -0.06654 -0.06659 -1.54979 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09825 0.00053 0.00000 0.00327 0.00351 -2.09474 D34 2.15601 0.00057 0.00000 0.01240 0.01310 2.16911 D35 -2.15601 -0.00057 0.00000 -0.01240 -0.01310 -2.16911 D36 2.02892 -0.00004 0.00000 -0.00913 -0.00959 2.01933 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09825 -0.00053 0.00000 -0.00327 -0.00351 2.09474 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02892 0.00004 0.00000 0.00913 0.00959 -2.01933 D41 -1.24821 0.00534 0.00000 0.08810 0.08835 -1.15987 D42 1.48320 0.00387 0.00000 0.06654 0.06659 1.54979 Item Value Threshold Converged? Maximum Force 0.005779 0.000450 NO RMS Force 0.002375 0.000300 NO Maximum Displacement 0.203027 0.001800 NO RMS Displacement 0.040953 0.001200 NO Predicted change in Energy=-2.875311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077320 -0.587414 0.234546 2 6 0 0.071492 0.325754 1.264366 3 6 0 1.183026 0.257780 2.086816 4 6 0 0.912910 -1.556713 3.098567 5 6 0 -0.279272 -2.030492 2.578197 6 6 0 -0.347436 -2.401907 1.246298 7 1 0 -0.964881 -0.578007 -0.369198 8 1 0 -0.819625 0.787678 1.659935 9 1 0 -1.194667 -1.731649 3.064699 10 1 0 0.521553 -2.838268 0.790850 11 1 0 -1.282776 -2.713449 0.821513 12 1 0 0.803516 -0.944195 -0.265276 13 1 0 1.275380 0.924323 2.923207 14 1 0 2.115384 -0.064450 1.662715 15 1 0 1.833421 -1.958523 2.718840 16 1 0 0.957486 -1.211118 4.113919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384396 0.000000 3 C 2.394520 1.384396 0.000000 4 C 3.181621 2.759702 2.094991 0.000000 5 C 2.759702 2.720492 2.759702 1.384396 0.000000 6 C 2.094991 2.759702 3.181621 2.394520 1.384396 7 H 1.073481 2.135272 3.368093 4.063172 3.356622 8 H 2.115096 1.078860 2.115096 3.250770 3.012850 9 H 3.250770 3.012850 3.250770 2.115096 1.078860 10 H 2.394674 3.230759 3.420904 2.668540 2.118592 11 H 2.513499 3.356622 4.063172 3.368093 2.135272 12 H 1.073771 2.118592 2.668540 3.420904 3.230759 13 H 3.368093 2.135272 1.073481 2.513499 3.356622 14 H 2.668540 2.118592 1.073771 2.394674 3.230759 15 H 3.420904 3.230759 2.394674 1.073771 2.118592 16 H 4.063172 3.356622 2.513499 1.073481 2.135272 6 7 8 9 10 6 C 0.000000 7 H 2.513499 0.000000 8 H 3.250770 2.450220 0.000000 9 H 2.115096 3.629786 2.908785 0.000000 10 H 1.073771 2.943463 3.962519 3.056208 0.000000 11 H 1.073481 2.465555 3.629786 2.450220 1.808900 12 H 2.394674 1.808900 3.056208 3.962519 2.186873 13 H 4.063172 4.256255 2.450220 3.629786 4.390023 14 H 3.420904 3.725647 3.056208 3.962519 3.315797 15 H 2.668540 4.390023 3.962519 3.056208 2.492408 16 H 3.368093 4.918807 3.629786 2.450220 3.725647 11 12 13 14 15 11 H 0.000000 12 H 2.943463 0.000000 13 H 4.918807 3.725647 0.000000 14 H 4.390023 2.492408 1.808900 0.000000 15 H 3.725647 3.315797 2.943463 2.186873 0.000000 16 H 4.256255 4.390023 2.465555 2.943463 1.808900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197260 1.047495 0.186067 2 6 0 0.000000 1.360246 -0.434663 3 6 0 -1.197260 1.047495 0.186067 4 6 0 -1.197260 -1.047495 0.186067 5 6 0 0.000000 -1.360246 -0.434663 6 6 0 1.197260 -1.047495 0.186067 7 1 0 2.128127 1.232777 -0.315448 8 1 0 0.000000 1.454392 -1.509408 9 1 0 0.000000 -1.454392 -1.509408 10 1 0 1.246204 -1.093437 1.257738 11 1 0 2.128127 -1.232777 -0.315448 12 1 0 1.246204 1.093437 1.257738 13 1 0 -2.128127 1.232777 -0.315448 14 1 0 -1.246204 1.093437 1.257738 15 1 0 -1.246204 -1.093437 1.257738 16 1 0 -2.128127 -1.232777 -0.315448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577730 3.8921937 2.4579833 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 230.5931075482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.601258287 A.U. after 12 cycles Convg = 0.2575D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002950063 0.003371005 0.000814676 2 6 0.004526066 -0.001263294 -0.002503241 3 6 -0.003231447 0.003182307 0.000401139 4 6 -0.003784796 -0.000534791 0.002473774 5 6 0.004345990 -0.002472946 -0.001828745 6 6 -0.003503412 -0.000346093 0.002887311 7 1 -0.000107768 0.001012821 -0.000407148 8 1 0.002542346 0.001672642 -0.002493126 9 1 0.001773766 -0.003490263 0.000385684 10 1 -0.000074368 -0.001632236 0.000364268 11 1 -0.000381095 -0.000823240 0.000616630 12 1 0.000338016 0.001137936 -0.001180366 13 1 -0.000092846 0.001022828 -0.000385217 14 1 0.000689084 0.001373364 -0.000664417 15 1 0.000276700 -0.001396808 0.000880217 16 1 -0.000366172 -0.000813233 0.000638561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526066 RMS 0.001971632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006644428 RMS 0.001615073 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 --- 0.00593 0.01415 0.01730 0.02043 0.02672 Eigenvalues --- 0.04012 0.04205 0.05279 0.05359 0.06119 Eigenvalues --- 0.06181 0.06419 0.06595 0.06745 0.07008 Eigenvalues --- 0.07930 0.08187 0.08236 0.08254 0.08569 Eigenvalues --- 0.09742 0.09835 0.14558 0.14598 0.15887 Eigenvalues --- 0.16372 0.19058 0.31976 0.34439 0.34439 Eigenvalues --- 0.34439 0.34446 0.34447 0.34447 0.34447 Eigenvalues --- 0.34502 0.34603 0.38449 0.40444 0.40745 Eigenvalues --- 0.42224 0.550841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21791 0.21791 0.21502 0.21502 0.21502 D40 D16 D37 D12 D38 1 0.21502 0.21212 0.21212 0.21006 0.21006 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05356 0.00325 0.00000 0.00593 2 R2 0.00406 0.00000 0.00000 0.01415 3 R3 0.00297 0.00000 -0.00289 0.01730 4 R4 -0.05356 -0.00325 0.00000 0.02043 5 R5 0.00000 0.00000 0.00097 0.02672 6 R6 0.58131 0.00000 0.00000 0.04012 7 R7 -0.00406 0.00000 0.00000 0.04205 8 R8 -0.00297 0.00000 0.00000 0.05279 9 R9 -0.05356 0.00325 0.00000 0.05359 10 R10 -0.00297 0.00000 0.00156 0.06119 11 R11 -0.00406 0.00000 0.00000 0.06181 12 R12 0.05356 -0.00325 0.00000 0.06419 13 R13 0.00000 0.00000 0.00000 0.06595 14 R14 0.00297 0.00000 0.00000 0.06745 15 R15 0.00406 0.00000 0.00175 0.07008 16 R16 -0.58131 0.00000 0.00000 0.07930 17 A1 -0.04253 -0.01154 0.00000 0.08187 18 A2 -0.01530 0.00963 0.00000 0.08236 19 A3 -0.02097 -0.00129 -0.00111 0.08254 20 A4 0.00000 0.00000 0.00000 0.08569 21 A5 -0.00732 0.00530 0.00000 0.09742 22 A6 0.00732 -0.00530 0.00162 0.09835 23 A7 -0.10930 -0.00968 0.00000 0.14558 24 A8 0.04253 0.01154 0.00000 0.14598 25 A9 0.01530 -0.00963 0.00000 0.15887 26 A10 -0.04133 -0.01014 -0.00195 0.16372 27 A11 -0.00261 0.01356 0.00000 0.19058 28 A12 0.02097 0.00129 0.00387 0.31976 29 A13 -0.10930 0.00968 0.00000 0.34439 30 A14 -0.00261 -0.01356 0.00000 0.34439 31 A15 -0.04133 0.01014 0.00000 0.34439 32 A16 0.01530 0.00963 0.00055 0.34446 33 A17 0.04253 -0.01154 0.00000 0.34447 34 A18 0.02097 -0.00129 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00732 0.00530 0.00078 0.34502 37 A21 -0.00732 -0.00530 0.00000 0.34603 38 A22 -0.01530 -0.00963 0.00000 0.38449 39 A23 -0.04253 0.01154 0.00000 0.40444 40 A24 -0.02097 0.00129 0.00566 0.40745 41 A25 0.10930 0.00968 0.00000 0.42224 42 A26 0.04133 0.01014 0.01261 0.55084 43 A27 0.00261 -0.01356 0.000001000.00000 44 A28 0.10930 -0.00968 0.000001000.00000 45 A29 0.00261 0.01356 0.000001000.00000 46 A30 0.04133 -0.01014 0.000001000.00000 47 D1 0.16664 -0.08417 0.000001000.00000 48 D2 0.16486 -0.08288 0.000001000.00000 49 D3 -0.00467 -0.09114 0.000001000.00000 50 D4 -0.00645 -0.08985 0.000001000.00000 51 D5 0.05817 -0.09828 0.000001000.00000 52 D6 0.16664 -0.08417 0.000001000.00000 53 D7 -0.00467 -0.09114 0.000001000.00000 54 D8 0.05639 -0.09699 0.000001000.00000 55 D9 0.16486 -0.08288 0.000001000.00000 56 D10 -0.00645 -0.08985 0.000001000.00000 57 D11 0.00000 0.20221 0.000001000.00000 58 D12 -0.00487 0.21006 0.000001000.00000 59 D13 0.01059 0.20716 0.000001000.00000 60 D14 -0.01059 0.20716 0.000001000.00000 61 D15 -0.01545 0.21502 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 0.00487 0.21006 0.000001000.00000 64 D18 0.00000 0.21791 0.000001000.00000 65 D19 0.01545 0.21502 0.000001000.00000 66 D20 -0.05817 -0.09828 0.000001000.00000 67 D21 -0.05639 -0.09699 0.000001000.00000 68 D22 0.00467 -0.09114 0.000001000.00000 69 D23 0.00645 -0.08985 0.000001000.00000 70 D24 -0.16664 -0.08417 0.000001000.00000 71 D25 -0.16486 -0.08288 0.000001000.00000 72 D26 0.00467 -0.09114 0.000001000.00000 73 D27 -0.16664 -0.08417 0.000001000.00000 74 D28 0.00645 -0.08985 0.000001000.00000 75 D29 -0.16486 -0.08288 0.000001000.00000 76 D30 0.05817 -0.09828 0.000001000.00000 77 D31 0.05639 -0.09699 0.000001000.00000 78 D32 0.00000 0.20221 0.000001000.00000 79 D33 -0.00487 0.21006 0.000001000.00000 80 D34 0.01059 0.20716 0.000001000.00000 81 D35 -0.01059 0.20716 0.000001000.00000 82 D36 -0.01545 0.21502 0.000001000.00000 83 D37 0.00000 0.21212 0.000001000.00000 84 D38 0.00487 0.21006 0.000001000.00000 85 D39 0.00000 0.21791 0.000001000.00000 86 D40 0.01545 0.21502 0.000001000.00000 87 D41 -0.05817 -0.09828 0.000001000.00000 88 D42 -0.05639 -0.09699 0.000001000.00000 RFO step: Lambda0=5.933955111D-03 Lambda=-1.05267902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01622801 RMS(Int)= 0.00021407 Iteration 2 RMS(Cart)= 0.00023606 RMS(Int)= 0.00011043 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011043 ClnCor: largest displacement from symmetrization is 3.17D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61613 -0.00127 0.00000 0.00160 0.00179 2.61792 R2 2.02858 0.00033 0.00000 0.00130 0.00130 2.02989 R3 2.02913 0.00045 0.00000 0.00180 0.00046 2.02959 R4 2.61613 -0.00127 0.00000 0.00163 0.00179 2.61792 R5 2.03875 -0.00230 0.00000 -0.00123 -0.00123 2.03752 R6 3.95896 0.00664 0.00000 -0.01408 -0.01428 3.94468 R7 2.02858 0.00033 0.00000 0.00130 0.00130 2.02989 R8 2.02913 0.00045 0.00000 0.00180 0.00046 2.02959 R9 2.61613 -0.00127 0.00000 0.00160 0.00179 2.61792 R10 2.02913 0.00045 0.00000 0.00180 0.00046 2.02959 R11 2.02858 0.00033 0.00000 0.00130 0.00130 2.02989 R12 2.61613 -0.00127 0.00000 0.00163 0.00179 2.61792 R13 2.03875 -0.00230 0.00000 -0.00123 -0.00123 2.03752 R14 2.02913 0.00045 0.00000 0.00180 0.00046 2.02959 R15 2.02858 0.00033 0.00000 0.00130 0.00130 2.02989 R16 3.95896 0.00664 0.00000 -0.01408 -0.01428 3.94468 A1 2.09609 -0.00061 0.00000 -0.00819 -0.00837 2.08772 A2 2.06832 -0.00013 0.00000 -0.00405 -0.00352 2.06481 A3 2.00354 -0.00004 0.00000 -0.00675 -0.00826 1.99528 A4 2.08960 0.00396 0.00000 0.00355 0.00297 2.09258 A5 2.05599 -0.00195 0.00000 -0.00081 -0.00050 2.05549 A6 2.05599 -0.00195 0.00000 -0.00077 -0.00050 2.05549 A7 1.79867 0.00017 0.00000 0.01157 0.01145 1.81012 A8 2.09609 -0.00061 0.00000 -0.00828 -0.00837 2.08772 A9 2.06832 -0.00013 0.00000 -0.00397 -0.00352 2.06481 A10 1.74426 0.00185 0.00000 0.01228 0.01257 1.75683 A11 1.61359 -0.00046 0.00000 0.01411 0.01463 1.62822 A12 2.00354 -0.00004 0.00000 -0.00676 -0.00826 1.99528 A13 1.79867 0.00017 0.00000 0.01149 0.01145 1.81012 A14 1.61359 -0.00046 0.00000 0.01421 0.01463 1.62822 A15 1.74426 0.00185 0.00000 0.01221 0.01257 1.75683 A16 2.06832 -0.00013 0.00000 -0.00405 -0.00352 2.06481 A17 2.09609 -0.00061 0.00000 -0.00819 -0.00837 2.08772 A18 2.00354 -0.00004 0.00000 -0.00675 -0.00826 1.99528 A19 2.08960 0.00396 0.00000 0.00355 0.00297 2.09258 A20 2.05599 -0.00195 0.00000 -0.00081 -0.00050 2.05549 A21 2.05599 -0.00195 0.00000 -0.00077 -0.00050 2.05549 A22 2.06832 -0.00013 0.00000 -0.00397 -0.00352 2.06481 A23 2.09609 -0.00061 0.00000 -0.00828 -0.00837 2.08772 A24 2.00354 -0.00004 0.00000 -0.00676 -0.00826 1.99528 A25 1.79867 0.00017 0.00000 0.01149 0.01145 1.81012 A26 1.74426 0.00185 0.00000 0.01221 0.01257 1.75683 A27 1.61359 -0.00046 0.00000 0.01421 0.01463 1.62822 A28 1.79867 0.00017 0.00000 0.01157 0.01145 1.81012 A29 1.61359 -0.00046 0.00000 0.01411 0.01463 1.62822 A30 1.74426 0.00185 0.00000 0.01228 0.01257 1.75683 D1 3.07674 -0.00018 0.00000 -0.00476 -0.00468 3.07206 D2 0.36707 0.00016 0.00000 -0.00948 -0.00951 0.35756 D3 -0.58778 -0.00183 0.00000 -0.04655 -0.04741 -0.63519 D4 2.98575 -0.00149 0.00000 -0.05128 -0.05225 2.93350 D5 -1.15987 0.00232 0.00000 0.02500 0.02443 -1.13544 D6 -3.07674 0.00018 0.00000 0.00542 0.00468 -3.07206 D7 0.58778 0.00183 0.00000 0.04727 0.04741 0.63519 D8 1.54979 0.00198 0.00000 0.02972 0.02926 1.57906 D9 -0.36707 -0.00016 0.00000 0.01014 0.00951 -0.35756 D10 -2.98575 0.00149 0.00000 0.05199 0.05225 -2.93350 D11 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 D12 2.09474 -0.00024 0.00000 0.00125 0.00301 2.09775 D13 -2.16911 -0.00014 0.00000 -0.00099 -0.00037 -2.16949 D14 2.16911 0.00014 0.00000 -0.00064 0.00037 2.16949 D15 -2.01933 -0.00010 0.00000 0.00141 0.00338 -2.01595 D16 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D17 -2.09474 0.00024 0.00000 -0.00290 -0.00301 -2.09775 D18 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 D19 2.01933 0.00010 0.00000 -0.00310 -0.00338 2.01595 D20 1.15987 -0.00232 0.00000 -0.02423 -0.02443 1.13544 D21 -1.54979 -0.00198 0.00000 -0.02896 -0.02926 -1.57906 D22 -0.58778 -0.00183 0.00000 -0.04655 -0.04741 -0.63519 D23 2.98575 -0.00149 0.00000 -0.05128 -0.05225 2.93350 D24 3.07674 -0.00018 0.00000 -0.00476 -0.00468 3.07206 D25 0.36707 0.00016 0.00000 -0.00948 -0.00951 0.35756 D26 0.58778 0.00183 0.00000 0.04727 0.04741 0.63519 D27 -3.07674 0.00018 0.00000 0.00542 0.00468 -3.07206 D28 -2.98575 0.00149 0.00000 0.05199 0.05225 -2.93350 D29 -0.36707 -0.00016 0.00000 0.01014 0.00951 -0.35756 D30 1.15987 -0.00232 0.00000 -0.02423 -0.02443 1.13544 D31 -1.54979 -0.00198 0.00000 -0.02896 -0.02926 -1.57906 D32 0.00000 0.00000 0.00000 -0.00079 0.00000 0.00000 D33 -2.09474 0.00024 0.00000 -0.00290 -0.00301 -2.09775 D34 2.16911 0.00014 0.00000 -0.00064 0.00037 2.16949 D35 -2.16911 -0.00014 0.00000 -0.00099 -0.00037 -2.16949 D36 2.01933 0.00010 0.00000 -0.00310 -0.00338 2.01595 D37 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 D38 2.09474 -0.00024 0.00000 0.00125 0.00301 2.09775 D39 0.00000 0.00000 0.00000 -0.00086 0.00000 0.00000 D40 -2.01933 -0.00010 0.00000 0.00141 0.00338 -2.01595 D41 -1.15987 0.00232 0.00000 0.02500 0.02443 -1.13544 D42 1.54979 0.00198 0.00000 0.02972 0.02926 1.57906 Item Value Threshold Converged? Maximum Force 0.006644 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.081131 0.001800 NO RMS Displacement 0.016307 0.001200 NO Predicted change in Energy=-5.386848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079718 -0.590945 0.235397 2 6 0 0.080162 0.333019 1.255152 3 6 0 1.182575 0.255555 2.090529 4 6 0 0.913433 -1.552393 3.098631 5 6 0 -0.273661 -2.043771 2.580438 6 6 0 -0.348860 -2.398892 1.243500 7 1 0 -0.967451 -0.566341 -0.368891 8 1 0 -0.803380 0.821756 1.633332 9 1 0 -1.189886 -1.774582 3.081037 10 1 0 0.511580 -2.852232 0.787829 11 1 0 -1.287827 -2.718454 0.831116 12 1 0 0.796617 -0.937509 -0.279811 13 1 0 1.269650 0.933869 2.918869 14 1 0 2.121659 -0.048929 1.667541 15 1 0 1.836622 -1.963652 2.735181 16 1 0 0.949274 -1.218243 4.118876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385341 0.000000 3 C 2.398220 1.385341 0.000000 4 C 3.179440 2.765417 2.087434 0.000000 5 C 2.765417 2.744212 2.765417 1.385341 0.000000 6 C 2.087434 2.765417 3.179440 2.398220 1.385341 7 H 1.074169 2.131632 3.368512 4.066170 3.370858 8 H 2.115096 1.078207 2.115096 3.275841 3.064124 9 H 3.275841 3.064124 3.275841 2.115096 1.078207 10 H 2.401714 3.248127 3.435928 2.681581 2.117465 11 H 2.518075 3.370858 4.066170 3.368512 2.131632 12 H 1.074015 2.117465 2.681581 3.435928 3.248127 13 H 3.368512 2.131632 1.074169 2.518075 3.370858 14 H 2.681581 2.117465 1.074015 2.401714 3.248127 15 H 3.435928 3.248127 2.401714 1.074015 2.117465 16 H 4.066170 3.370858 2.518075 1.074169 2.131632 6 7 8 9 10 6 C 0.000000 7 H 2.518075 0.000000 8 H 3.275841 2.441850 0.000000 9 H 2.115096 3.662148 2.997700 0.000000 10 H 1.074015 2.958180 3.992766 3.052067 0.000000 11 H 1.074169 2.484803 3.662148 2.441850 1.804892 12 H 2.401714 1.804892 3.052067 3.992766 2.210716 13 H 4.066170 4.250249 2.441850 3.662148 4.410279 14 H 3.435928 3.735956 3.052067 3.992766 3.350336 15 H 2.681581 4.410279 3.992766 3.052067 2.517437 16 H 3.368512 4.923298 3.662148 2.441850 3.735956 11 12 13 14 15 11 H 0.000000 12 H 2.958180 0.000000 13 H 4.923298 3.735956 0.000000 14 H 4.410279 2.517437 1.804892 0.000000 15 H 3.735956 3.350336 2.958180 2.210716 0.000000 16 H 4.250249 4.410279 2.484803 2.958180 1.804892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199110 1.043717 0.183523 2 6 0 0.000000 1.372106 -0.427596 3 6 0 -1.199110 1.043717 0.183523 4 6 0 -1.199110 -1.043717 0.183523 5 6 0 0.000000 -1.372106 -0.427596 6 6 0 1.199110 -1.043717 0.183523 7 1 0 2.125125 1.242402 -0.323292 8 1 0 0.000000 1.498850 -1.498328 9 1 0 0.000000 -1.498850 -1.498328 10 1 0 1.258718 -1.105358 1.254109 11 1 0 2.125125 -1.242402 -0.323292 12 1 0 1.258718 1.105358 1.254109 13 1 0 -2.125125 1.242402 -0.323292 14 1 0 -1.258718 1.105358 1.254109 15 1 0 -1.258718 -1.105358 1.254109 16 1 0 -2.125125 -1.242402 -0.323292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5572404 3.8745832 2.4442821 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 230.2936908461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.601914802 A.U. after 10 cycles Convg = 0.1598D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002339908 0.004902758 -0.001159017 2 6 0.003040492 -0.002523535 -0.000917358 3 6 -0.001921331 0.005183458 -0.000543853 4 6 -0.003082865 -0.002619095 0.003806811 5 6 0.003388771 -0.000183985 -0.002221879 6 6 -0.003501442 -0.002899795 0.003191647 7 1 -0.000182100 0.000398444 -0.000034428 8 1 0.001733161 0.000550098 -0.001430310 9 1 0.001374553 -0.001858832 -0.000087103 10 1 0.000636565 0.000248673 -0.000541490 11 1 -0.000269323 -0.000187469 0.000292274 12 1 0.000492427 -0.000719568 -0.000001603 13 1 -0.000201216 0.000385625 -0.000062522 14 1 0.000488258 -0.000722364 -0.000007731 15 1 0.000632396 0.000245877 -0.000547618 16 1 -0.000288439 -0.000200288 0.000264180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183458 RMS 0.001886624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004303677 RMS 0.001165835 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01391 0.01596 0.02034 0.02897 Eigenvalues --- 0.03992 0.04247 0.05331 0.05346 0.06056 Eigenvalues --- 0.06143 0.06478 0.06677 0.06801 0.07144 Eigenvalues --- 0.07913 0.08190 0.08235 0.08344 0.08569 Eigenvalues --- 0.09872 0.09958 0.14593 0.14635 0.16046 Eigenvalues --- 0.16384 0.19152 0.31771 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34447 Eigenvalues --- 0.34502 0.34603 0.38470 0.40435 0.40484 Eigenvalues --- 0.42187 0.540411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21772 0.21772 0.21476 0.21476 0.21476 D40 D16 D37 D12 D38 1 0.21476 0.21180 0.21180 0.21027 0.21027 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 0.00317 0.00000 0.00591 2 R2 0.00406 0.00000 0.00000 0.01391 3 R3 0.00297 0.00000 -0.00158 0.01596 4 R4 -0.05339 -0.00317 0.00000 0.02034 5 R5 0.00000 0.00000 -0.00023 0.02897 6 R6 0.58199 0.00000 0.00000 0.03992 7 R7 -0.00406 0.00000 0.00000 0.04247 8 R8 -0.00297 0.00000 0.00000 0.05331 9 R9 -0.05339 0.00317 0.00000 0.05346 10 R10 -0.00297 0.00000 -0.00009 0.06056 11 R11 -0.00406 0.00000 0.00000 0.06143 12 R12 0.05339 -0.00317 0.00000 0.06478 13 R13 0.00000 0.00000 0.00000 0.06677 14 R14 0.00297 0.00000 0.00000 0.06801 15 R15 0.00406 0.00000 0.00059 0.07144 16 R16 -0.58199 0.00000 0.00000 0.07913 17 A1 -0.04509 -0.01124 0.00000 0.08190 18 A2 -0.01779 0.00926 0.00000 0.08235 19 A3 -0.02266 -0.00129 0.00059 0.08344 20 A4 0.00000 0.00000 0.00000 0.08569 21 A5 -0.00699 0.00524 0.00000 0.09872 22 A6 0.00699 -0.00524 -0.00003 0.09958 23 A7 -0.10944 -0.00938 0.00000 0.14593 24 A8 0.04509 0.01124 0.00000 0.14635 25 A9 0.01779 -0.00926 0.00000 0.16046 26 A10 -0.04237 -0.00992 -0.00054 0.16384 27 A11 -0.00231 0.01338 0.00000 0.19152 28 A12 0.02266 0.00129 0.00347 0.31771 29 A13 -0.10944 0.00938 0.00000 0.34439 30 A14 -0.00231 -0.01338 0.00000 0.34439 31 A15 -0.04237 0.00992 0.00000 0.34439 32 A16 0.01779 0.00926 0.00098 0.34447 33 A17 0.04509 -0.01124 0.00000 0.34447 34 A18 0.02266 -0.00129 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00699 0.00524 0.00077 0.34502 37 A21 -0.00699 -0.00524 0.00000 0.34603 38 A22 -0.01779 -0.00926 0.00000 0.38470 39 A23 -0.04509 0.01124 0.00456 0.40435 40 A24 -0.02266 0.00129 0.00000 0.40484 41 A25 0.10944 0.00938 0.00000 0.42187 42 A26 0.04237 0.00992 -0.00904 0.54041 43 A27 0.00231 -0.01338 0.000001000.00000 44 A28 0.10944 -0.00938 0.000001000.00000 45 A29 0.00231 0.01338 0.000001000.00000 46 A30 0.04237 -0.00992 0.000001000.00000 47 D1 0.16545 -0.08446 0.000001000.00000 48 D2 0.16378 -0.08321 0.000001000.00000 49 D3 -0.00452 -0.09102 0.000001000.00000 50 D4 -0.00619 -0.08976 0.000001000.00000 51 D5 0.05741 -0.09802 0.000001000.00000 52 D6 0.16545 -0.08446 0.000001000.00000 53 D7 -0.00452 -0.09102 0.000001000.00000 54 D8 0.05574 -0.09676 0.000001000.00000 55 D9 0.16378 -0.08321 0.000001000.00000 56 D10 -0.00619 -0.08976 0.000001000.00000 57 D11 0.00000 0.20282 0.000001000.00000 58 D12 -0.00486 0.21027 0.000001000.00000 59 D13 0.01140 0.20731 0.000001000.00000 60 D14 -0.01140 0.20731 0.000001000.00000 61 D15 -0.01627 0.21476 0.000001000.00000 62 D16 0.00000 0.21180 0.000001000.00000 63 D17 0.00486 0.21027 0.000001000.00000 64 D18 0.00000 0.21772 0.000001000.00000 65 D19 0.01627 0.21476 0.000001000.00000 66 D20 -0.05741 -0.09802 0.000001000.00000 67 D21 -0.05574 -0.09676 0.000001000.00000 68 D22 0.00452 -0.09102 0.000001000.00000 69 D23 0.00619 -0.08976 0.000001000.00000 70 D24 -0.16545 -0.08446 0.000001000.00000 71 D25 -0.16378 -0.08321 0.000001000.00000 72 D26 0.00452 -0.09102 0.000001000.00000 73 D27 -0.16545 -0.08446 0.000001000.00000 74 D28 0.00619 -0.08976 0.000001000.00000 75 D29 -0.16378 -0.08321 0.000001000.00000 76 D30 0.05741 -0.09802 0.000001000.00000 77 D31 0.05574 -0.09676 0.000001000.00000 78 D32 0.00000 0.20282 0.000001000.00000 79 D33 -0.00486 0.21027 0.000001000.00000 80 D34 0.01140 0.20731 0.000001000.00000 81 D35 -0.01140 0.20731 0.000001000.00000 82 D36 -0.01627 0.21476 0.000001000.00000 83 D37 0.00000 0.21180 0.000001000.00000 84 D38 0.00486 0.21027 0.000001000.00000 85 D39 0.00000 0.21772 0.000001000.00000 86 D40 0.01627 0.21476 0.000001000.00000 87 D41 -0.05741 -0.09802 0.000001000.00000 88 D42 -0.05574 -0.09676 0.000001000.00000 RFO step: Lambda0=5.910643047D-03 Lambda=-4.09863883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01297424 RMS(Int)= 0.00013475 Iteration 2 RMS(Cart)= 0.00012905 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002853 ClnCor: largest displacement from symmetrization is 5.67D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61792 -0.00092 0.00000 0.00078 0.00046 2.61837 R2 2.02989 0.00018 0.00000 0.00092 0.00092 2.03080 R3 2.02959 0.00063 0.00000 0.00236 0.00475 2.03435 R4 2.61792 -0.00092 0.00000 0.00074 0.00046 2.61837 R5 2.03752 -0.00167 0.00000 -0.00195 -0.00195 2.03557 R6 3.94468 0.00430 0.00000 -0.00884 -0.00849 3.93618 R7 2.02989 0.00018 0.00000 0.00092 0.00092 2.03080 R8 2.02959 0.00063 0.00000 0.00236 0.00475 2.03435 R9 2.61792 -0.00092 0.00000 0.00078 0.00046 2.61837 R10 2.02959 0.00063 0.00000 0.00236 0.00475 2.03435 R11 2.02989 0.00018 0.00000 0.00092 0.00092 2.03080 R12 2.61792 -0.00092 0.00000 0.00074 0.00046 2.61837 R13 2.03752 -0.00167 0.00000 -0.00195 -0.00195 2.03557 R14 2.02959 0.00063 0.00000 0.00236 0.00475 2.03435 R15 2.02989 0.00018 0.00000 0.00092 0.00092 2.03080 R16 3.94468 0.00430 0.00000 -0.00884 -0.00849 3.93618 A1 2.08772 -0.00027 0.00000 -0.00283 -0.00291 2.08481 A2 2.06481 0.00023 0.00000 0.00087 -0.00052 2.06429 A3 1.99528 0.00014 0.00000 -0.00118 0.00099 1.99628 A4 2.09258 0.00356 0.00000 0.01089 0.01170 2.10427 A5 2.05549 -0.00172 0.00000 -0.00261 -0.00315 2.05234 A6 2.05549 -0.00172 0.00000 -0.00269 -0.00315 2.05234 A7 1.81012 -0.00012 0.00000 0.00478 0.00472 1.81484 A8 2.08772 -0.00027 0.00000 -0.00267 -0.00291 2.08481 A9 2.06481 0.00023 0.00000 0.00074 -0.00052 2.06429 A10 1.75683 0.00121 0.00000 0.00621 0.00595 1.76279 A11 1.62822 -0.00128 0.00000 -0.00564 -0.00646 1.62176 A12 1.99528 0.00014 0.00000 -0.00117 0.00099 1.99628 A13 1.81012 -0.00012 0.00000 0.00491 0.00472 1.81484 A14 1.62822 -0.00128 0.00000 -0.00582 -0.00646 1.62176 A15 1.75683 0.00121 0.00000 0.00635 0.00595 1.76279 A16 2.06481 0.00023 0.00000 0.00087 -0.00052 2.06429 A17 2.08772 -0.00027 0.00000 -0.00283 -0.00291 2.08481 A18 1.99528 0.00014 0.00000 -0.00118 0.00099 1.99628 A19 2.09258 0.00356 0.00000 0.01089 0.01170 2.10427 A20 2.05549 -0.00172 0.00000 -0.00261 -0.00315 2.05234 A21 2.05549 -0.00172 0.00000 -0.00269 -0.00315 2.05234 A22 2.06481 0.00023 0.00000 0.00074 -0.00052 2.06429 A23 2.08772 -0.00027 0.00000 -0.00267 -0.00291 2.08481 A24 1.99528 0.00014 0.00000 -0.00117 0.00099 1.99628 A25 1.81012 -0.00012 0.00000 0.00491 0.00472 1.81484 A26 1.75683 0.00121 0.00000 0.00635 0.00595 1.76279 A27 1.62822 -0.00128 0.00000 -0.00582 -0.00646 1.62176 A28 1.81012 -0.00012 0.00000 0.00478 0.00472 1.81484 A29 1.62822 -0.00128 0.00000 -0.00564 -0.00646 1.62176 A30 1.75683 0.00121 0.00000 0.00621 0.00595 1.76279 D1 3.07206 -0.00037 0.00000 -0.00631 -0.00674 3.06532 D2 0.35756 -0.00025 0.00000 -0.01977 -0.01991 0.33765 D3 -0.63519 -0.00014 0.00000 -0.01264 -0.01103 -0.64621 D4 2.93350 -0.00001 0.00000 -0.02611 -0.02419 2.90931 D5 -1.13544 0.00166 0.00000 0.01495 0.01608 -1.11936 D6 -3.07206 0.00037 0.00000 0.00513 0.00674 -3.06532 D7 0.63519 0.00014 0.00000 0.01137 0.01103 0.64621 D8 1.57906 0.00153 0.00000 0.02843 0.02924 1.60830 D9 -0.35756 0.00025 0.00000 0.01861 0.01991 -0.33765 D10 -2.93350 0.00001 0.00000 0.02485 0.02419 -2.90931 D11 0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 D12 2.09775 -0.00019 0.00000 0.00153 -0.00161 2.09614 D13 -2.16949 -0.00017 0.00000 -0.00009 -0.00123 -2.17071 D14 2.16949 0.00017 0.00000 0.00300 0.00123 2.17071 D15 -2.01595 -0.00003 0.00000 0.00310 -0.00039 -2.01634 D16 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 D17 -2.09775 0.00019 0.00000 0.00142 0.00161 -2.09614 D18 0.00000 0.00000 0.00000 0.00153 0.00000 0.00000 D19 2.01595 0.00003 0.00000 -0.00009 0.00039 2.01634 D20 1.13544 -0.00166 0.00000 -0.01632 -0.01608 1.11936 D21 -1.57906 -0.00153 0.00000 -0.02979 -0.02924 -1.60830 D22 -0.63519 -0.00014 0.00000 -0.01264 -0.01103 -0.64621 D23 2.93350 -0.00001 0.00000 -0.02611 -0.02419 2.90931 D24 3.07206 -0.00037 0.00000 -0.00631 -0.00674 3.06532 D25 0.35756 -0.00025 0.00000 -0.01977 -0.01991 0.33765 D26 0.63519 0.00014 0.00000 0.01137 0.01103 0.64621 D27 -3.07206 0.00037 0.00000 0.00513 0.00674 -3.06532 D28 -2.93350 0.00001 0.00000 0.02485 0.02419 -2.90931 D29 -0.35756 0.00025 0.00000 0.01861 0.01991 -0.33765 D30 1.13544 -0.00166 0.00000 -0.01632 -0.01608 1.11936 D31 -1.57906 -0.00153 0.00000 -0.02979 -0.02924 -1.60830 D32 0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 D33 -2.09775 0.00019 0.00000 0.00142 0.00161 -2.09614 D34 2.16949 0.00017 0.00000 0.00300 0.00123 2.17071 D35 -2.16949 -0.00017 0.00000 -0.00009 -0.00123 -2.17071 D36 2.01595 0.00003 0.00000 -0.00009 0.00039 2.01634 D37 0.00000 0.00000 0.00000 0.00149 0.00000 0.00000 D38 2.09775 -0.00019 0.00000 0.00153 -0.00161 2.09614 D39 0.00000 0.00000 0.00000 0.00153 0.00000 0.00000 D40 -2.01595 -0.00003 0.00000 0.00310 -0.00039 -2.01634 D41 -1.13544 0.00166 0.00000 0.01495 0.01608 -1.11936 D42 1.57906 0.00153 0.00000 0.02843 0.02924 1.60830 Item Value Threshold Converged? Maximum Force 0.004304 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.062551 0.001800 NO RMS Displacement 0.013014 0.001200 NO Predicted change in Energy=-2.000089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084505 -0.593438 0.234302 2 6 0 0.088002 0.333548 1.249576 3 6 0 1.182258 0.256060 2.096004 4 6 0 0.913696 -1.547994 3.101936 5 6 0 -0.266894 -2.050452 2.578882 6 6 0 -0.353067 -2.397492 1.240234 7 1 0 -0.974724 -0.559286 -0.366722 8 1 0 -0.787821 0.845302 1.612000 9 1 0 -1.182760 -1.807682 3.091291 10 1 0 0.506034 -2.848644 0.774053 11 1 0 -1.296164 -2.718544 0.837270 12 1 0 0.788739 -0.949590 -0.284850 13 1 0 1.262018 0.940684 2.920512 14 1 0 2.126738 -0.052320 1.681544 15 1 0 1.844034 -1.951375 2.740448 16 1 0 0.940578 -1.218574 4.124503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385584 0.000000 3 C 2.406714 1.385584 0.000000 4 C 3.182909 2.766444 2.082939 0.000000 5 C 2.766444 2.752537 2.766444 1.385584 0.000000 6 C 2.082939 2.766444 3.182909 2.406714 1.385584 7 H 1.074656 2.130483 3.373778 4.071272 3.376563 8 H 2.112505 1.077177 2.112505 3.292862 3.097034 9 H 3.292862 3.097034 3.292862 2.112505 1.077177 10 H 2.392911 3.244568 3.441514 2.697576 2.119419 11 H 2.519477 3.376563 4.071272 3.373778 2.130483 12 H 1.076531 2.119419 2.697576 3.441514 3.244568 13 H 3.373778 2.130483 1.074656 2.519477 3.376563 14 H 2.697576 2.119419 1.076531 2.392911 3.244568 15 H 3.441514 3.244568 2.392911 1.076531 2.119419 16 H 4.071272 3.376563 2.519477 1.074656 2.130483 6 7 8 9 10 6 C 0.000000 7 H 2.519477 0.000000 8 H 3.292862 2.433750 0.000000 9 H 2.112505 3.682339 3.063104 0.000000 10 H 1.076531 2.955532 4.002681 3.050445 0.000000 11 H 1.074656 2.493053 3.682339 2.433750 1.807993 12 H 2.392911 1.807993 3.050445 4.002681 2.192625 13 H 4.071272 4.249568 2.433750 3.682339 4.420159 14 H 3.441514 3.751196 3.050445 4.002681 3.357030 15 H 2.697576 4.420159 4.002681 3.050445 2.542055 16 H 3.373778 4.926880 3.682339 2.433750 3.751196 11 12 13 14 15 11 H 0.000000 12 H 2.955532 0.000000 13 H 4.926880 3.751196 0.000000 14 H 4.420159 2.542055 1.807993 0.000000 15 H 3.751196 3.357030 2.955532 2.192625 0.000000 16 H 4.249568 4.420159 2.493053 2.955532 1.807993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203357 1.041470 0.180231 2 6 0 0.000000 1.376269 -0.419505 3 6 0 -1.203357 1.041470 0.180231 4 6 0 -1.203357 -1.041470 0.180231 5 6 0 0.000000 -1.376269 -0.419505 6 6 0 1.203357 -1.041470 0.180231 7 1 0 2.124784 1.246527 -0.333391 8 1 0 0.000000 1.531552 -1.485430 9 1 0 0.000000 -1.531552 -1.485430 10 1 0 1.271027 -1.096313 1.253232 11 1 0 2.124784 -1.246527 -0.333391 12 1 0 1.271027 1.096313 1.253232 13 1 0 -2.124784 1.246527 -0.333391 14 1 0 -1.271027 1.096313 1.253232 15 1 0 -1.271027 -1.096313 1.253232 16 1 0 -2.124784 -1.246527 -0.333391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5437963 3.8766897 2.4346275 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 230.1174100285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602192605 A.U. after 9 cycles Convg = 0.8226D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000566751 0.004516594 -0.001690882 2 6 0.001988627 -0.001147777 -0.000829395 3 6 -0.000048606 0.004103933 -0.002595242 4 6 -0.001286769 -0.004213376 0.002042448 5 6 0.002075568 -0.000563755 -0.001155043 6 6 -0.000671413 -0.003800715 0.002946808 7 1 0.000268883 0.000343356 0.000018065 8 1 0.000694929 0.000057138 -0.000498925 9 1 0.000596929 -0.000601171 -0.000131855 10 1 -0.001016595 0.000900870 0.000216120 11 1 0.000185507 -0.000216719 0.000330360 12 1 -0.001157083 -0.000042854 0.000742335 13 1 -0.000022390 0.000148027 -0.000410006 14 1 -0.001104531 -0.000007612 0.000819569 15 1 -0.000964042 0.000936111 0.000293353 16 1 -0.000105766 -0.000412049 -0.000097711 ------------------------------------------------------------------- Cartesian Forces: Max 0.004516594 RMS 0.001554823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004601497 RMS 0.000921602 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 --- 0.00591 0.01381 0.01539 0.02018 0.03198 Eigenvalues --- 0.03984 0.04209 0.05331 0.05338 0.06075 Eigenvalues --- 0.06156 0.06475 0.06708 0.06797 0.07144 Eigenvalues --- 0.07895 0.08204 0.08263 0.08386 0.08618 Eigenvalues --- 0.09917 0.10046 0.14695 0.14735 0.16105 Eigenvalues --- 0.16599 0.19263 0.31343 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34466 Eigenvalues --- 0.34603 0.34627 0.38475 0.40080 0.40534 Eigenvalues --- 0.42177 0.522831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21761 0.21761 0.21460 0.21460 0.21460 D15 D37 D16 D38 D12 1 0.21460 0.21158 0.21158 0.21029 0.21029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.00310 0.00000 0.00591 2 R2 0.00406 0.00000 0.00000 0.01381 3 R3 0.00297 0.00000 -0.00174 0.01539 4 R4 -0.05325 -0.00310 0.00000 0.02018 5 R5 0.00000 0.00000 -0.00045 0.03198 6 R6 0.58271 0.00000 0.00000 0.03984 7 R7 -0.00406 0.00000 0.00000 0.04209 8 R8 -0.00297 0.00000 0.00000 0.05331 9 R9 -0.05325 0.00310 0.00000 0.05338 10 R10 -0.00297 0.00000 0.00044 0.06075 11 R11 -0.00406 0.00000 0.00000 0.06156 12 R12 0.05325 -0.00310 0.00000 0.06475 13 R13 0.00000 0.00000 0.00000 0.06708 14 R14 0.00297 0.00000 0.00000 0.06797 15 R15 0.00406 0.00000 -0.00043 0.07144 16 R16 -0.58271 0.00000 0.00000 0.07895 17 A1 -0.04594 -0.01108 0.00000 0.08204 18 A2 -0.01771 0.00925 0.00000 0.08263 19 A3 -0.02273 -0.00125 0.00045 0.08386 20 A4 0.00000 0.00000 0.00000 0.08618 21 A5 -0.00670 0.00503 0.00000 0.09917 22 A6 0.00670 -0.00503 0.00088 0.10046 23 A7 -0.10961 -0.00904 0.00000 0.14695 24 A8 0.04594 0.01108 0.00000 0.14735 25 A9 0.01771 -0.00925 0.00000 0.16105 26 A10 -0.04307 -0.00989 -0.00250 0.16599 27 A11 -0.00174 0.01335 0.00000 0.19263 28 A12 0.02273 0.00125 0.00248 0.31343 29 A13 -0.10961 0.00904 0.00000 0.34439 30 A14 -0.00174 -0.01335 0.00000 0.34439 31 A15 -0.04307 0.00989 0.00000 0.34439 32 A16 0.01771 0.00925 0.00000 0.34447 33 A17 0.04594 -0.01108 0.00000 0.34447 34 A18 0.02273 -0.00125 0.00000 0.34447 35 A19 0.00000 0.00000 0.00073 0.34466 36 A20 0.00670 0.00503 0.00000 0.34603 37 A21 -0.00670 -0.00503 -0.00239 0.34627 38 A22 -0.01771 -0.00925 0.00000 0.38475 39 A23 -0.04594 0.01108 -0.00199 0.40080 40 A24 -0.02273 0.00125 0.00000 0.40534 41 A25 0.10961 0.00904 0.00000 0.42177 42 A26 0.04307 0.00989 -0.00689 0.52283 43 A27 0.00174 -0.01335 0.000001000.00000 44 A28 0.10961 -0.00904 0.000001000.00000 45 A29 0.00174 0.01335 0.000001000.00000 46 A30 0.04307 -0.00989 0.000001000.00000 47 D1 0.16483 -0.08478 0.000001000.00000 48 D2 0.16329 -0.08362 0.000001000.00000 49 D3 -0.00488 -0.09090 0.000001000.00000 50 D4 -0.00641 -0.08974 0.000001000.00000 51 D5 0.05629 -0.09806 0.000001000.00000 52 D6 0.16483 -0.08478 0.000001000.00000 53 D7 -0.00488 -0.09090 0.000001000.00000 54 D8 0.05476 -0.09691 0.000001000.00000 55 D9 0.16329 -0.08362 0.000001000.00000 56 D10 -0.00641 -0.08974 0.000001000.00000 57 D11 0.00000 0.20297 0.000001000.00000 58 D12 -0.00423 0.21029 0.000001000.00000 59 D13 0.01232 0.20728 0.000001000.00000 60 D14 -0.01232 0.20728 0.000001000.00000 61 D15 -0.01655 0.21460 0.000001000.00000 62 D16 0.00000 0.21158 0.000001000.00000 63 D17 0.00423 0.21029 0.000001000.00000 64 D18 0.00000 0.21761 0.000001000.00000 65 D19 0.01655 0.21460 0.000001000.00000 66 D20 -0.05629 -0.09806 0.000001000.00000 67 D21 -0.05476 -0.09691 0.000001000.00000 68 D22 0.00488 -0.09090 0.000001000.00000 69 D23 0.00641 -0.08974 0.000001000.00000 70 D24 -0.16483 -0.08478 0.000001000.00000 71 D25 -0.16329 -0.08362 0.000001000.00000 72 D26 0.00488 -0.09090 0.000001000.00000 73 D27 -0.16483 -0.08478 0.000001000.00000 74 D28 0.00641 -0.08974 0.000001000.00000 75 D29 -0.16329 -0.08362 0.000001000.00000 76 D30 0.05629 -0.09806 0.000001000.00000 77 D31 0.05476 -0.09691 0.000001000.00000 78 D32 0.00000 0.20297 0.000001000.00000 79 D33 -0.00423 0.21029 0.000001000.00000 80 D34 0.01232 0.20728 0.000001000.00000 81 D35 -0.01232 0.20728 0.000001000.00000 82 D36 -0.01655 0.21460 0.000001000.00000 83 D37 0.00000 0.21158 0.000001000.00000 84 D38 0.00423 0.21029 0.000001000.00000 85 D39 0.00000 0.21761 0.000001000.00000 86 D40 0.01655 0.21460 0.000001000.00000 87 D41 -0.05629 -0.09806 0.000001000.00000 88 D42 -0.05476 -0.09691 0.000001000.00000 RFO step: Lambda0=5.907519964D-03 Lambda=-3.89812093D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436768 RMS(Int)= 0.00013546 Iteration 2 RMS(Cart)= 0.00012598 RMS(Int)= 0.00001847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001847 ClnCor: largest displacement from symmetrization is 8.12D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61837 -0.00139 0.00000 -0.00243 -0.00287 2.61550 R2 2.03080 -0.00022 0.00000 -0.00100 -0.00100 2.02980 R3 2.03435 -0.00128 0.00000 -0.00431 -0.00088 2.03347 R4 2.61837 -0.00139 0.00000 -0.00249 -0.00287 2.61550 R5 2.03557 -0.00071 0.00000 0.00159 0.00159 2.03716 R6 3.93618 0.00460 0.00000 0.02442 0.02490 3.96109 R7 2.03080 -0.00022 0.00000 -0.00100 -0.00100 2.02980 R8 2.03435 -0.00128 0.00000 -0.00431 -0.00088 2.03347 R9 2.61837 -0.00139 0.00000 -0.00243 -0.00287 2.61550 R10 2.03435 -0.00128 0.00000 -0.00431 -0.00088 2.03347 R11 2.03080 -0.00022 0.00000 -0.00100 -0.00100 2.02980 R12 2.61837 -0.00139 0.00000 -0.00249 -0.00287 2.61550 R13 2.03557 -0.00071 0.00000 0.00159 0.00159 2.03716 R14 2.03435 -0.00128 0.00000 -0.00431 -0.00088 2.03347 R15 2.03080 -0.00022 0.00000 -0.00100 -0.00100 2.02980 R16 3.93618 0.00460 0.00000 0.02442 0.02490 3.96109 A1 2.08481 -0.00024 0.00000 -0.00407 -0.00417 2.08064 A2 2.06429 0.00024 0.00000 0.00344 0.00142 2.06570 A3 1.99628 0.00002 0.00000 -0.00153 0.00160 1.99788 A4 2.10427 0.00134 0.00000 0.00065 0.00186 2.10613 A5 2.05234 -0.00067 0.00000 0.00356 0.00276 2.05510 A6 2.05234 -0.00067 0.00000 0.00346 0.00276 2.05510 A7 1.81484 0.00009 0.00000 0.00439 0.00442 1.81926 A8 2.08481 -0.00024 0.00000 -0.00384 -0.00417 2.08064 A9 2.06429 0.00024 0.00000 0.00325 0.00142 2.06570 A10 1.76279 0.00071 0.00000 0.00224 0.00181 1.76459 A11 1.62176 -0.00085 0.00000 -0.00286 -0.00406 1.61770 A12 1.99628 0.00002 0.00000 -0.00150 0.00160 1.99788 A13 1.81484 0.00009 0.00000 0.00457 0.00442 1.81926 A14 1.62176 -0.00085 0.00000 -0.00313 -0.00406 1.61770 A15 1.76279 0.00071 0.00000 0.00244 0.00181 1.76459 A16 2.06429 0.00024 0.00000 0.00344 0.00142 2.06570 A17 2.08481 -0.00024 0.00000 -0.00407 -0.00417 2.08064 A18 1.99628 0.00002 0.00000 -0.00153 0.00160 1.99788 A19 2.10427 0.00134 0.00000 0.00065 0.00186 2.10613 A20 2.05234 -0.00067 0.00000 0.00356 0.00276 2.05510 A21 2.05234 -0.00067 0.00000 0.00346 0.00276 2.05510 A22 2.06429 0.00024 0.00000 0.00325 0.00142 2.06570 A23 2.08481 -0.00024 0.00000 -0.00384 -0.00417 2.08064 A24 1.99628 0.00002 0.00000 -0.00150 0.00160 1.99788 A25 1.81484 0.00009 0.00000 0.00457 0.00442 1.81926 A26 1.76279 0.00071 0.00000 0.00244 0.00181 1.76459 A27 1.62176 -0.00085 0.00000 -0.00313 -0.00406 1.61770 A28 1.81484 0.00009 0.00000 0.00439 0.00442 1.81926 A29 1.62176 -0.00085 0.00000 -0.00286 -0.00406 1.61770 A30 1.76279 0.00071 0.00000 0.00224 0.00181 1.76459 D1 3.06532 -0.00011 0.00000 -0.00633 -0.00692 3.05840 D2 0.33765 0.00007 0.00000 -0.02750 -0.02767 0.30999 D3 -0.64621 -0.00007 0.00000 -0.01084 -0.00854 -0.65475 D4 2.90931 0.00012 0.00000 -0.03201 -0.02929 2.88002 D5 -1.11936 0.00095 0.00000 0.00864 0.01023 -1.10913 D6 -3.06532 0.00011 0.00000 0.00463 0.00692 -3.05840 D7 0.64621 0.00007 0.00000 0.00902 0.00854 0.65475 D8 1.60830 0.00076 0.00000 0.02983 0.03098 1.63928 D9 -0.33765 -0.00007 0.00000 0.02582 0.02767 -0.30999 D10 -2.90931 -0.00012 0.00000 0.03021 0.02929 -2.88002 D11 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 D12 2.09614 0.00000 0.00000 0.00559 0.00108 2.09722 D13 -2.17071 -0.00008 0.00000 0.00363 0.00203 -2.16869 D14 2.17071 0.00008 0.00000 0.00054 -0.00203 2.16869 D15 -2.01634 0.00008 0.00000 0.00408 -0.00094 -2.01728 D16 0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 D17 -2.09614 0.00000 0.00000 -0.00136 -0.00108 -2.09722 D18 0.00000 0.00000 0.00000 0.00219 0.00000 0.00000 D19 2.01634 -0.00008 0.00000 0.00023 0.00094 2.01728 D20 1.11936 -0.00095 0.00000 -0.01061 -0.01023 1.10913 D21 -1.60830 -0.00076 0.00000 -0.03178 -0.03098 -1.63928 D22 -0.64621 -0.00007 0.00000 -0.01084 -0.00854 -0.65475 D23 2.90931 0.00012 0.00000 -0.03201 -0.02929 2.88002 D24 3.06532 -0.00011 0.00000 -0.00633 -0.00692 3.05840 D25 0.33765 0.00007 0.00000 -0.02750 -0.02767 0.30999 D26 0.64621 0.00007 0.00000 0.00902 0.00854 0.65475 D27 -3.06532 0.00011 0.00000 0.00463 0.00692 -3.05840 D28 -2.90931 -0.00012 0.00000 0.03021 0.02929 -2.88002 D29 -0.33765 -0.00007 0.00000 0.02582 0.02767 -0.30999 D30 1.11936 -0.00095 0.00000 -0.01061 -0.01023 1.10913 D31 -1.60830 -0.00076 0.00000 -0.03178 -0.03098 -1.63928 D32 0.00000 0.00000 0.00000 0.00204 0.00000 0.00000 D33 -2.09614 0.00000 0.00000 -0.00136 -0.00108 -2.09722 D34 2.17071 0.00008 0.00000 0.00054 -0.00203 2.16869 D35 -2.17071 -0.00008 0.00000 0.00363 0.00203 -2.16869 D36 2.01634 -0.00008 0.00000 0.00023 0.00094 2.01728 D37 0.00000 0.00000 0.00000 0.00213 0.00000 0.00000 D38 2.09614 0.00000 0.00000 0.00559 0.00108 2.09722 D39 0.00000 0.00000 0.00000 0.00219 0.00000 0.00000 D40 -2.01634 0.00008 0.00000 0.00408 -0.00094 -2.01728 D41 -1.11936 0.00095 0.00000 0.00864 0.01023 -1.10913 D42 1.60830 0.00076 0.00000 0.02983 0.03098 1.63928 Item Value Threshold Converged? Maximum Force 0.004601 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.076941 0.001800 NO RMS Displacement 0.014272 0.001200 NO Predicted change in Energy=-1.816850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084205 -0.587106 0.232094 2 6 0 0.093105 0.342581 1.241982 3 6 0 1.181837 0.261908 2.092737 4 6 0 0.911576 -1.553560 3.105032 5 6 0 -0.264924 -2.062463 2.583022 6 6 0 -0.354467 -2.402574 1.244390 7 1 0 -0.976086 -0.548565 -0.365240 8 1 0 -0.775136 0.880066 1.587506 9 1 0 -1.181311 -1.848398 3.108884 10 1 0 0.502264 -2.851378 0.772691 11 1 0 -1.299691 -2.722364 0.846860 12 1 0 0.785535 -0.948519 -0.288334 13 1 0 1.256221 0.948431 2.915475 14 1 0 2.127749 -0.048424 1.684254 15 1 0 1.844478 -1.951283 2.745279 16 1 0 0.932616 -1.225368 4.127575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384063 0.000000 3 C 2.405344 1.384063 0.000000 4 C 3.190515 2.781403 2.096117 0.000000 5 C 2.781403 2.776834 2.781403 1.384063 0.000000 6 C 2.096117 2.781403 3.190515 2.405344 1.384063 7 H 1.074125 2.126140 3.369740 4.076282 3.389674 8 H 2.113557 1.078016 2.113557 3.327224 3.147991 9 H 3.327224 3.147991 3.327224 2.113557 1.078016 10 H 2.400650 3.254078 3.449188 2.700313 2.118553 11 H 2.532720 3.389674 4.076282 3.369740 2.126140 12 H 1.076064 2.118553 2.700313 3.449188 3.254078 13 H 3.369740 2.126140 1.074125 2.532720 3.389674 14 H 2.700313 2.118553 1.076064 2.400650 3.254078 15 H 3.449188 3.254078 2.400650 1.076064 2.118553 16 H 4.076282 3.389674 2.532720 1.074125 2.126140 6 7 8 9 10 6 C 0.000000 7 H 2.532720 0.000000 8 H 3.327224 2.427877 0.000000 9 H 2.113557 3.715000 3.150252 0.000000 10 H 1.076064 2.963672 4.027326 3.049294 0.000000 11 H 1.074125 2.509842 3.715000 2.427877 1.808089 12 H 2.400650 1.808089 3.049294 4.027326 2.197018 13 H 4.076282 4.241142 2.427877 3.715000 4.427023 14 H 3.449188 3.752914 3.049294 4.027326 3.365963 15 H 2.700313 4.427023 4.027326 3.049294 2.550062 16 H 3.369740 4.928143 3.715000 2.427877 3.752914 11 12 13 14 15 11 H 0.000000 12 H 2.963672 0.000000 13 H 4.928143 3.752914 0.000000 14 H 4.427023 2.550062 1.808089 0.000000 15 H 3.752914 3.365963 2.963672 2.197018 0.000000 16 H 4.241142 4.427023 2.509842 2.963672 1.808089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202672 1.048059 0.178876 2 6 0 0.000000 1.388417 -0.415571 3 6 0 -1.202672 1.048059 0.178876 4 6 0 -1.202672 -1.048059 0.178876 5 6 0 0.000000 -1.388417 -0.415571 6 6 0 1.202672 -1.048059 0.178876 7 1 0 2.120571 1.254921 -0.339212 8 1 0 0.000000 1.575126 -1.477295 9 1 0 0.000000 -1.575126 -1.477295 10 1 0 1.275031 -1.098509 1.251317 11 1 0 2.120571 -1.254921 -0.339212 12 1 0 1.275031 1.098509 1.251317 13 1 0 -2.120571 1.254921 -0.339212 14 1 0 -1.275031 1.098509 1.251317 15 1 0 -1.275031 -1.098509 1.251317 16 1 0 -2.120571 -1.254921 -0.339212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546169 3.8270830 2.4144613 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.6785986545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602390485 A.U. after 9 cycles Convg = 0.7297D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007618 0.003421612 -0.002288822 2 6 0.000406009 -0.001152078 0.000249433 3 6 0.000595831 0.003816071 -0.001424352 4 6 -0.000453650 -0.003233777 0.002506607 5 6 0.000680881 0.000694362 -0.000780132 6 6 -0.001041864 -0.003628235 0.001642138 7 1 0.000114224 0.000049587 -0.000608059 8 1 0.000850880 -0.001385535 0.000053255 9 1 0.001138671 0.000547686 -0.001024700 10 1 -0.000704180 0.001359349 -0.000231957 11 1 0.000023627 -0.000558994 -0.000268717 12 1 -0.001013254 -0.000716845 0.000925718 13 1 0.000527655 0.000326836 -0.000000459 14 1 -0.000939290 -0.000667244 0.001034419 15 1 -0.000630215 0.001408950 -0.000123256 16 1 0.000437058 -0.000281745 0.000338883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816071 RMS 0.001348746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002429283 RMS 0.000714808 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01295 0.01372 0.01999 0.03761 Eigenvalues --- 0.03981 0.04201 0.05324 0.05332 0.06164 Eigenvalues --- 0.06192 0.06470 0.06733 0.06793 0.07149 Eigenvalues --- 0.07889 0.08225 0.08286 0.08490 0.08648 Eigenvalues --- 0.09954 0.10117 0.14808 0.14841 0.16156 Eigenvalues --- 0.16708 0.19289 0.30972 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34470 Eigenvalues --- 0.34603 0.34630 0.38539 0.39932 0.40568 Eigenvalues --- 0.42162 0.510591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21772 0.21772 0.21471 0.21471 0.21471 D40 D16 D37 D12 D38 1 0.21471 0.21170 0.21170 0.21068 0.21068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00304 0.00000 0.00586 2 R2 0.00406 0.00000 -0.00091 0.01295 3 R3 0.00297 0.00000 0.00000 0.01372 4 R4 -0.05319 -0.00304 0.00000 0.01999 5 R5 0.00000 0.00000 -0.00051 0.03761 6 R6 0.58294 0.00000 0.00000 0.03981 7 R7 -0.00406 0.00000 0.00000 0.04201 8 R8 -0.00297 0.00000 0.00000 0.05324 9 R9 -0.05319 0.00304 0.00000 0.05332 10 R10 -0.00297 0.00000 0.00000 0.06164 11 R11 -0.00406 0.00000 -0.00065 0.06192 12 R12 0.05319 -0.00304 0.00000 0.06470 13 R13 0.00000 0.00000 0.00000 0.06733 14 R14 0.00297 0.00000 0.00000 0.06793 15 R15 0.00406 0.00000 -0.00006 0.07149 16 R16 -0.58294 0.00000 0.00000 0.07889 17 A1 -0.04633 -0.01082 0.00000 0.08225 18 A2 -0.01774 0.00906 0.00000 0.08286 19 A3 -0.02274 -0.00122 0.00121 0.08490 20 A4 0.00000 0.00000 0.00000 0.08648 21 A5 -0.00671 0.00477 0.00000 0.09954 22 A6 0.00671 -0.00477 -0.00048 0.10117 23 A7 -0.10981 -0.00886 0.00000 0.14808 24 A8 0.04633 0.01082 0.00000 0.14841 25 A9 0.01774 -0.00906 0.00000 0.16156 26 A10 -0.04348 -0.00987 0.00089 0.16708 27 A11 -0.00141 0.01332 0.00000 0.19289 28 A12 0.02274 0.00122 0.00231 0.30972 29 A13 -0.10981 0.00886 0.00000 0.34439 30 A14 -0.00141 -0.01332 0.00000 0.34439 31 A15 -0.04348 0.00987 0.00000 0.34439 32 A16 0.01774 0.00906 0.00000 0.34447 33 A17 0.04633 -0.01082 0.00000 0.34447 34 A18 0.02274 -0.00122 0.00000 0.34447 35 A19 0.00000 0.00000 0.00117 0.34470 36 A20 0.00671 0.00477 0.00000 0.34603 37 A21 -0.00671 -0.00477 -0.00163 0.34630 38 A22 -0.01774 -0.00906 0.00000 0.38539 39 A23 -0.04633 0.01082 -0.00435 0.39932 40 A24 -0.02274 0.00122 0.00000 0.40568 41 A25 0.10981 0.00886 0.00000 0.42162 42 A26 0.04348 0.00987 -0.00356 0.51059 43 A27 0.00141 -0.01332 0.000001000.00000 44 A28 0.10981 -0.00886 0.000001000.00000 45 A29 0.00141 0.01332 0.000001000.00000 46 A30 0.04348 -0.00987 0.000001000.00000 47 D1 0.16447 -0.08433 0.000001000.00000 48 D2 0.16301 -0.08329 0.000001000.00000 49 D3 -0.00507 -0.09024 0.000001000.00000 50 D4 -0.00653 -0.08920 0.000001000.00000 51 D5 0.05600 -0.09752 0.000001000.00000 52 D6 0.16447 -0.08433 0.000001000.00000 53 D7 -0.00507 -0.09024 0.000001000.00000 54 D8 0.05453 -0.09647 0.000001000.00000 55 D9 0.16301 -0.08329 0.000001000.00000 56 D10 -0.00653 -0.08920 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00396 0.21068 0.000001000.00000 59 D13 0.01277 0.20767 0.000001000.00000 60 D14 -0.01277 0.20767 0.000001000.00000 61 D15 -0.01673 0.21471 0.000001000.00000 62 D16 0.00000 0.21170 0.000001000.00000 63 D17 0.00396 0.21068 0.000001000.00000 64 D18 0.00000 0.21772 0.000001000.00000 65 D19 0.01673 0.21471 0.000001000.00000 66 D20 -0.05600 -0.09752 0.000001000.00000 67 D21 -0.05453 -0.09647 0.000001000.00000 68 D22 0.00507 -0.09024 0.000001000.00000 69 D23 0.00653 -0.08920 0.000001000.00000 70 D24 -0.16447 -0.08433 0.000001000.00000 71 D25 -0.16301 -0.08329 0.000001000.00000 72 D26 0.00507 -0.09024 0.000001000.00000 73 D27 -0.16447 -0.08433 0.000001000.00000 74 D28 0.00653 -0.08920 0.000001000.00000 75 D29 -0.16301 -0.08329 0.000001000.00000 76 D30 0.05600 -0.09752 0.000001000.00000 77 D31 0.05453 -0.09647 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00396 0.21068 0.000001000.00000 80 D34 0.01277 0.20767 0.000001000.00000 81 D35 -0.01277 0.20767 0.000001000.00000 82 D36 -0.01673 0.21471 0.000001000.00000 83 D37 0.00000 0.21170 0.000001000.00000 84 D38 0.00396 0.21068 0.000001000.00000 85 D39 0.00000 0.21772 0.000001000.00000 86 D40 0.01673 0.21471 0.000001000.00000 87 D41 -0.05600 -0.09752 0.000001000.00000 88 D42 -0.05453 -0.09647 0.000001000.00000 RFO step: Lambda0=5.860778431D-03 Lambda=-2.01269068D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00686300 RMS(Int)= 0.00005834 Iteration 2 RMS(Cart)= 0.00005728 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003102 ClnCor: largest displacement from symmetrization is 1.27D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61550 0.00023 0.00000 0.00054 0.00123 2.61673 R2 2.02980 0.00025 0.00000 0.00057 0.00057 2.03037 R3 2.03347 -0.00103 0.00000 -0.00312 -0.00851 2.02496 R4 2.61550 0.00023 0.00000 0.00063 0.00123 2.61673 R5 2.03716 -0.00136 0.00000 -0.00260 -0.00260 2.03455 R6 3.96109 0.00213 0.00000 0.01196 0.01123 3.97232 R7 2.02980 0.00025 0.00000 0.00057 0.00057 2.03037 R8 2.03347 -0.00103 0.00000 -0.00312 -0.00851 2.02496 R9 2.61550 0.00023 0.00000 0.00054 0.00123 2.61673 R10 2.03347 -0.00103 0.00000 -0.00312 -0.00851 2.02496 R11 2.02980 0.00025 0.00000 0.00057 0.00057 2.03037 R12 2.61550 0.00023 0.00000 0.00063 0.00123 2.61673 R13 2.03716 -0.00136 0.00000 -0.00260 -0.00260 2.03455 R14 2.03347 -0.00103 0.00000 -0.00312 -0.00851 2.02496 R15 2.02980 0.00025 0.00000 0.00057 0.00057 2.03037 R16 3.96109 0.00213 0.00000 0.01196 0.01123 3.97232 A1 2.08064 0.00022 0.00000 0.00371 0.00384 2.08448 A2 2.06570 0.00034 0.00000 0.00405 0.00722 2.07292 A3 1.99788 -0.00018 0.00000 -0.00105 -0.00596 1.99192 A4 2.10613 0.00243 0.00000 0.01152 0.00944 2.11557 A5 2.05510 -0.00117 0.00000 -0.00161 -0.00056 2.05454 A6 2.05510 -0.00117 0.00000 -0.00146 -0.00056 2.05454 A7 1.81926 -0.00055 0.00000 -0.00516 -0.00517 1.81408 A8 2.08064 0.00022 0.00000 0.00337 0.00384 2.08448 A9 2.06570 0.00034 0.00000 0.00433 0.00722 2.07292 A10 1.76459 0.00050 0.00000 0.00012 0.00080 1.76540 A11 1.61770 -0.00066 0.00000 -0.00729 -0.00546 1.61224 A12 1.99788 -0.00018 0.00000 -0.00109 -0.00596 1.99192 A13 1.81926 -0.00055 0.00000 -0.00544 -0.00517 1.81408 A14 1.61770 -0.00066 0.00000 -0.00688 -0.00546 1.61224 A15 1.76459 0.00050 0.00000 -0.00019 0.00080 1.76540 A16 2.06570 0.00034 0.00000 0.00405 0.00722 2.07292 A17 2.08064 0.00022 0.00000 0.00371 0.00384 2.08448 A18 1.99788 -0.00018 0.00000 -0.00105 -0.00596 1.99192 A19 2.10613 0.00243 0.00000 0.01152 0.00944 2.11557 A20 2.05510 -0.00117 0.00000 -0.00161 -0.00056 2.05454 A21 2.05510 -0.00117 0.00000 -0.00146 -0.00056 2.05454 A22 2.06570 0.00034 0.00000 0.00433 0.00722 2.07292 A23 2.08064 0.00022 0.00000 0.00337 0.00384 2.08448 A24 1.99788 -0.00018 0.00000 -0.00109 -0.00596 1.99192 A25 1.81926 -0.00055 0.00000 -0.00544 -0.00517 1.81408 A26 1.76459 0.00050 0.00000 -0.00019 0.00080 1.76540 A27 1.61770 -0.00066 0.00000 -0.00688 -0.00546 1.61224 A28 1.81926 -0.00055 0.00000 -0.00516 -0.00517 1.81408 A29 1.61770 -0.00066 0.00000 -0.00729 -0.00546 1.61224 A30 1.76459 0.00050 0.00000 0.00012 0.00080 1.76540 D1 3.05840 0.00008 0.00000 0.00370 0.00464 3.06304 D2 0.30999 0.00010 0.00000 -0.01964 -0.01942 0.29056 D3 -0.65475 0.00074 0.00000 0.01591 0.01242 -0.64233 D4 2.88002 0.00076 0.00000 -0.00743 -0.01164 2.86838 D5 -1.10913 0.00026 0.00000 -0.00287 -0.00539 -1.11452 D6 -3.05840 -0.00008 0.00000 -0.00106 -0.00464 -3.06304 D7 0.65475 -0.00074 0.00000 -0.01309 -0.01242 0.64233 D8 1.63928 0.00024 0.00000 0.02044 0.01868 1.65796 D9 -0.30999 -0.00010 0.00000 0.02225 0.01942 -0.29056 D10 -2.88002 -0.00076 0.00000 0.01022 0.01164 -2.86838 D11 0.00000 0.00000 0.00000 -0.00319 0.00000 0.00000 D12 2.09722 0.00003 0.00000 -0.00224 0.00483 2.10205 D13 -2.16869 -0.00024 0.00000 -0.00500 -0.00249 -2.17118 D14 2.16869 0.00024 0.00000 -0.00151 0.00249 2.17118 D15 -2.01728 0.00027 0.00000 -0.00055 0.00732 -2.00996 D16 0.00000 0.00000 0.00000 -0.00332 0.00000 0.00000 D17 -2.09722 -0.00003 0.00000 -0.00437 -0.00483 -2.10205 D18 0.00000 0.00000 0.00000 -0.00341 0.00000 0.00000 D19 2.01728 -0.00027 0.00000 -0.00617 -0.00732 2.00996 D20 1.10913 -0.00026 0.00000 0.00592 0.00539 1.11452 D21 -1.63928 -0.00024 0.00000 -0.01742 -0.01868 -1.65796 D22 -0.65475 0.00074 0.00000 0.01591 0.01242 -0.64233 D23 2.88002 0.00076 0.00000 -0.00743 -0.01164 2.86838 D24 3.05840 0.00008 0.00000 0.00370 0.00464 3.06304 D25 0.30999 0.00010 0.00000 -0.01964 -0.01942 0.29056 D26 0.65475 -0.00074 0.00000 -0.01309 -0.01242 0.64233 D27 -3.05840 -0.00008 0.00000 -0.00106 -0.00464 -3.06304 D28 -2.88002 -0.00076 0.00000 0.01022 0.01164 -2.86838 D29 -0.30999 -0.00010 0.00000 0.02225 0.01942 -0.29056 D30 1.10913 -0.00026 0.00000 0.00592 0.00539 1.11452 D31 -1.63928 -0.00024 0.00000 -0.01742 -0.01868 -1.65796 D32 0.00000 0.00000 0.00000 -0.00319 0.00000 0.00000 D33 -2.09722 -0.00003 0.00000 -0.00437 -0.00483 -2.10205 D34 2.16869 0.00024 0.00000 -0.00151 0.00249 2.17118 D35 -2.16869 -0.00024 0.00000 -0.00500 -0.00249 -2.17118 D36 2.01728 -0.00027 0.00000 -0.00617 -0.00732 2.00996 D37 0.00000 0.00000 0.00000 -0.00332 0.00000 0.00000 D38 2.09722 0.00003 0.00000 -0.00224 0.00483 2.10205 D39 0.00000 0.00000 0.00000 -0.00341 0.00000 0.00000 D40 -2.01728 0.00027 0.00000 -0.00055 0.00732 -2.00996 D41 -1.10913 0.00026 0.00000 -0.00287 -0.00539 -1.11452 D42 1.63928 0.00024 0.00000 0.02044 0.01868 1.65796 Item Value Threshold Converged? Maximum Force 0.002429 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.022804 0.001800 NO RMS Displacement 0.007086 0.001200 NO Predicted change in Energy=-6.336971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084998 -0.586212 0.227331 2 6 0 0.095378 0.338112 1.242474 3 6 0 1.185031 0.265475 2.093831 4 6 0 0.914003 -1.555142 3.108998 5 6 0 -0.261667 -2.060323 2.579830 6 6 0 -0.356025 -2.406829 1.242498 7 1 0 -0.977025 -0.546751 -0.370268 8 1 0 -0.767603 0.886674 1.579365 9 1 0 -1.176519 -1.860196 3.111007 10 1 0 0.493309 -2.851459 0.763773 11 1 0 -1.301629 -2.727268 0.845577 12 1 0 0.775785 -0.953940 -0.294274 13 1 0 1.259222 0.952887 2.916239 14 1 0 2.130252 -0.045627 1.696322 15 1 0 1.847777 -1.943146 2.754369 16 1 0 0.934618 -1.227629 4.132083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384712 0.000000 3 C 2.412916 1.384712 0.000000 4 C 3.200130 2.781810 2.102062 0.000000 5 C 2.781810 2.769204 2.781810 1.384712 0.000000 6 C 2.102062 2.781810 3.200130 2.412916 1.384712 7 H 1.074427 2.129312 3.377274 4.086334 3.392007 8 H 2.112663 1.076640 2.112663 3.336172 3.153045 9 H 3.336172 3.153045 3.336172 2.112663 1.076640 10 H 2.398656 3.249748 3.458729 2.712471 2.119893 11 H 2.539004 3.392007 4.086334 3.377274 2.129312 12 H 1.071561 2.119893 2.712471 3.458729 3.249748 13 H 3.377274 2.129312 1.074427 2.539004 3.392007 14 H 2.712471 2.119893 1.071561 2.398656 3.249748 15 H 3.458729 3.249748 2.398656 1.071561 2.119893 16 H 4.086334 3.392007 2.539004 1.074427 2.129312 6 7 8 9 10 6 C 0.000000 7 H 2.539004 0.000000 8 H 3.336172 2.428917 0.000000 9 H 2.112663 3.726152 3.171504 0.000000 10 H 1.071561 2.959663 4.028490 3.046380 0.000000 11 H 1.074427 2.517598 3.726152 2.428917 1.801089 12 H 2.398656 1.801089 3.046380 4.028490 2.190852 13 H 4.086334 4.248628 2.428917 3.726152 4.437654 14 H 3.458729 3.765248 3.046380 4.028490 3.379633 15 H 2.712471 4.437654 4.028490 3.046380 2.573342 16 H 3.377274 4.938536 3.726152 2.428917 3.765248 11 12 13 14 15 11 H 0.000000 12 H 2.959663 0.000000 13 H 4.938536 3.765248 0.000000 14 H 4.437654 2.573342 1.801089 0.000000 15 H 3.765248 3.379633 2.959663 2.190852 0.000000 16 H 4.248628 4.437654 2.517598 2.959663 1.801089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206458 1.051031 0.178442 2 6 0 0.000000 1.384602 -0.413686 3 6 0 -1.206458 1.051031 0.178442 4 6 0 -1.206458 -1.051031 0.178442 5 6 0 0.000000 -1.384602 -0.413686 6 6 0 1.206458 -1.051031 0.178442 7 1 0 2.124314 1.258799 -0.339985 8 1 0 0.000000 1.585752 -1.471368 9 1 0 0.000000 -1.585752 -1.471368 10 1 0 1.286671 -1.095426 1.246074 11 1 0 2.124314 -1.258799 -0.339985 12 1 0 1.286671 1.095426 1.246074 13 1 0 -2.124314 1.258799 -0.339985 14 1 0 -1.286671 1.095426 1.246074 15 1 0 -1.286671 -1.095426 1.246074 16 1 0 -2.124314 -1.258799 -0.339985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345327 3.8272375 2.4058707 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.5021496080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602423384 A.U. after 9 cycles Convg = 0.3494D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002030709 0.004126059 0.000376633 2 6 0.002299049 0.000814091 -0.001935820 3 6 -0.002745343 0.003646822 -0.000673629 4 6 -0.003552445 -0.001774855 0.002349471 5 6 0.001799713 -0.002540180 -0.000065495 6 6 -0.002837812 -0.001295619 0.003399733 7 1 -0.000069665 0.000582493 0.000119216 8 1 -0.000192017 -0.001625922 0.000872566 9 1 0.000286169 0.001586272 -0.000918538 10 1 0.002413138 0.000150066 -0.001006390 11 1 -0.000182598 -0.000176127 0.000542219 12 1 0.002174060 -0.001455934 -0.000110893 13 1 -0.000344580 0.000398135 -0.000284812 14 1 0.001600737 -0.001840407 -0.000953477 15 1 0.001839816 -0.000234407 -0.001848975 16 1 -0.000457512 -0.000360486 0.000138191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004126059 RMS 0.001709672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002681724 RMS 0.000826681 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00588 0.00885 0.01378 0.01979 0.03425 Eigenvalues --- 0.03990 0.04147 0.05309 0.05318 0.06186 Eigenvalues --- 0.06246 0.06446 0.06691 0.06778 0.06950 Eigenvalues --- 0.07869 0.08179 0.08210 0.08284 0.08655 Eigenvalues --- 0.09920 0.10119 0.14950 0.14977 0.16074 Eigenvalues --- 0.17614 0.19290 0.30455 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34487 Eigenvalues --- 0.34603 0.35054 0.38512 0.39599 0.40577 Eigenvalues --- 0.42184 0.502571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21771 0.21771 0.21467 0.21467 0.21467 D40 D16 D37 D17 D33 1 0.21467 0.21164 0.21164 0.21052 0.21052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00303 0.00000 0.00588 2 R2 0.00406 0.00000 -0.00039 0.00885 3 R3 0.00297 0.00000 0.00000 0.01378 4 R4 -0.05319 -0.00303 0.00000 0.01979 5 R5 0.00000 0.00000 0.00058 0.03425 6 R6 0.58308 0.00000 0.00000 0.03990 7 R7 -0.00406 0.00000 0.00000 0.04147 8 R8 -0.00297 0.00000 0.00000 0.05309 9 R9 -0.05319 0.00303 0.00000 0.05318 10 R10 -0.00297 0.00000 0.00000 0.06186 11 R11 -0.00406 0.00000 0.00013 0.06246 12 R12 0.05319 -0.00303 0.00000 0.06446 13 R13 0.00000 0.00000 0.00000 0.06691 14 R14 0.00297 0.00000 0.00000 0.06778 15 R15 0.00406 0.00000 0.00104 0.06950 16 R16 -0.58308 0.00000 0.00000 0.07869 17 A1 -0.04587 -0.01090 0.00031 0.08179 18 A2 -0.01699 0.00923 0.00000 0.08210 19 A3 -0.02212 -0.00120 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08655 21 A5 -0.00678 0.00445 0.00000 0.09920 22 A6 0.00678 -0.00445 0.00031 0.10119 23 A7 -0.10975 -0.00876 0.00000 0.14950 24 A8 0.04587 0.01090 0.00000 0.14977 25 A9 0.01699 -0.00923 0.00000 0.16074 26 A10 -0.04342 -0.00997 -0.00237 0.17614 27 A11 -0.00059 0.01342 0.00000 0.19290 28 A12 0.02212 0.00120 0.00160 0.30455 29 A13 -0.10975 0.00876 0.00000 0.34439 30 A14 -0.00059 -0.01342 0.00000 0.34439 31 A15 -0.04342 0.00997 0.00000 0.34439 32 A16 0.01699 0.00923 0.00000 0.34447 33 A17 0.04587 -0.01090 0.00000 0.34447 34 A18 0.02212 -0.00120 0.00000 0.34447 35 A19 0.00000 0.00000 -0.00062 0.34487 36 A20 0.00678 0.00445 0.00000 0.34603 37 A21 -0.00678 -0.00445 0.00452 0.35054 38 A22 -0.01699 -0.00923 0.00000 0.38512 39 A23 -0.04587 0.01090 -0.00007 0.39599 40 A24 -0.02212 0.00120 0.00000 0.40577 41 A25 0.10975 0.00876 0.00000 0.42184 42 A26 0.04342 0.00997 -0.00542 0.50257 43 A27 0.00059 -0.01342 0.000001000.00000 44 A28 0.10975 -0.00876 0.000001000.00000 45 A29 0.00059 0.01342 0.000001000.00000 46 A30 0.04342 -0.00997 0.000001000.00000 47 D1 0.16463 -0.08446 0.000001000.00000 48 D2 0.16325 -0.08356 0.000001000.00000 49 D3 -0.00561 -0.09029 0.000001000.00000 50 D4 -0.00699 -0.08939 0.000001000.00000 51 D5 0.05550 -0.09774 0.000001000.00000 52 D6 0.16463 -0.08446 0.000001000.00000 53 D7 -0.00561 -0.09029 0.000001000.00000 54 D8 0.05412 -0.09684 0.000001000.00000 55 D9 0.16325 -0.08356 0.000001000.00000 56 D10 -0.00699 -0.08939 0.000001000.00000 57 D11 0.00000 0.20333 0.000001000.00000 58 D12 -0.00366 0.21052 0.000001000.00000 59 D13 0.01294 0.20749 0.000001000.00000 60 D14 -0.01294 0.20749 0.000001000.00000 61 D15 -0.01660 0.21467 0.000001000.00000 62 D16 0.00000 0.21164 0.000001000.00000 63 D17 0.00366 0.21052 0.000001000.00000 64 D18 0.00000 0.21771 0.000001000.00000 65 D19 0.01660 0.21467 0.000001000.00000 66 D20 -0.05550 -0.09774 0.000001000.00000 67 D21 -0.05412 -0.09684 0.000001000.00000 68 D22 0.00561 -0.09029 0.000001000.00000 69 D23 0.00699 -0.08939 0.000001000.00000 70 D24 -0.16463 -0.08446 0.000001000.00000 71 D25 -0.16325 -0.08356 0.000001000.00000 72 D26 0.00561 -0.09029 0.000001000.00000 73 D27 -0.16463 -0.08446 0.000001000.00000 74 D28 0.00699 -0.08939 0.000001000.00000 75 D29 -0.16325 -0.08356 0.000001000.00000 76 D30 0.05550 -0.09774 0.000001000.00000 77 D31 0.05412 -0.09684 0.000001000.00000 78 D32 0.00000 0.20333 0.000001000.00000 79 D33 -0.00366 0.21052 0.000001000.00000 80 D34 0.01294 0.20749 0.000001000.00000 81 D35 -0.01294 0.20749 0.000001000.00000 82 D36 -0.01660 0.21467 0.000001000.00000 83 D37 0.00000 0.21164 0.000001000.00000 84 D38 0.00366 0.21052 0.000001000.00000 85 D39 0.00000 0.21771 0.000001000.00000 86 D40 0.01660 0.21467 0.000001000.00000 87 D41 -0.05550 -0.09774 0.000001000.00000 88 D42 -0.05412 -0.09684 0.000001000.00000 RFO step: Lambda0=5.877697971D-03 Lambda=-2.02860126D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00659474 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 ClnCor: largest displacement from symmetrization is 1.90D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61673 -0.00182 0.00000 -0.00412 -0.00515 2.61158 R2 2.03037 0.00001 0.00000 -0.00002 -0.00002 2.03036 R3 2.02496 0.00230 0.00000 0.00683 0.01492 2.03988 R4 2.61673 -0.00182 0.00000 -0.00426 -0.00515 2.61158 R5 2.03455 -0.00040 0.00000 0.00065 0.00064 2.03520 R6 3.97232 0.00268 0.00000 0.02065 0.02174 3.99406 R7 2.03037 0.00001 0.00000 -0.00002 -0.00002 2.03036 R8 2.02496 0.00230 0.00000 0.00683 0.01492 2.03988 R9 2.61673 -0.00182 0.00000 -0.00412 -0.00515 2.61158 R10 2.02496 0.00230 0.00000 0.00683 0.01492 2.03988 R11 2.03037 0.00001 0.00000 -0.00002 -0.00002 2.03036 R12 2.61673 -0.00182 0.00000 -0.00426 -0.00515 2.61158 R13 2.03455 -0.00040 0.00000 0.00065 0.00064 2.03520 R14 2.02496 0.00230 0.00000 0.00683 0.01492 2.03988 R15 2.03037 0.00001 0.00000 -0.00002 -0.00002 2.03036 R16 3.97232 0.00268 0.00000 0.02065 0.02174 3.99406 A1 2.08448 -0.00025 0.00000 -0.00100 -0.00122 2.08326 A2 2.07292 -0.00007 0.00000 0.00136 -0.00350 2.06942 A3 1.99192 0.00043 0.00000 0.00473 0.01199 2.00391 A4 2.11557 0.00025 0.00000 -0.00257 0.00042 2.11599 A5 2.05454 -0.00023 0.00000 0.00310 0.00136 2.05590 A6 2.05454 -0.00023 0.00000 0.00289 0.00136 2.05590 A7 1.81408 0.00019 0.00000 -0.00034 -0.00026 1.81383 A8 2.08448 -0.00025 0.00000 -0.00048 -0.00122 2.08326 A9 2.07292 -0.00007 0.00000 0.00093 -0.00350 2.06942 A10 1.76540 0.00035 0.00000 -0.00222 -0.00326 1.76214 A11 1.61224 -0.00074 0.00000 -0.00707 -0.00978 1.60246 A12 1.99192 0.00043 0.00000 0.00479 0.01199 2.00391 A13 1.81408 0.00019 0.00000 0.00007 -0.00026 1.81383 A14 1.61224 -0.00074 0.00000 -0.00770 -0.00978 1.60246 A15 1.76540 0.00035 0.00000 -0.00175 -0.00326 1.76214 A16 2.07292 -0.00007 0.00000 0.00136 -0.00350 2.06942 A17 2.08448 -0.00025 0.00000 -0.00100 -0.00122 2.08326 A18 1.99192 0.00043 0.00000 0.00473 0.01199 2.00391 A19 2.11557 0.00025 0.00000 -0.00257 0.00042 2.11599 A20 2.05454 -0.00023 0.00000 0.00310 0.00136 2.05590 A21 2.05454 -0.00023 0.00000 0.00289 0.00136 2.05590 A22 2.07292 -0.00007 0.00000 0.00093 -0.00350 2.06942 A23 2.08448 -0.00025 0.00000 -0.00048 -0.00122 2.08326 A24 1.99192 0.00043 0.00000 0.00479 0.01199 2.00391 A25 1.81408 0.00019 0.00000 0.00007 -0.00026 1.81383 A26 1.76540 0.00035 0.00000 -0.00175 -0.00326 1.76214 A27 1.61224 -0.00074 0.00000 -0.00770 -0.00978 1.60246 A28 1.81408 0.00019 0.00000 -0.00034 -0.00026 1.81383 A29 1.61224 -0.00074 0.00000 -0.00707 -0.00978 1.60246 A30 1.76540 0.00035 0.00000 -0.00222 -0.00326 1.76214 D1 3.06304 -0.00010 0.00000 -0.00317 -0.00455 3.05849 D2 0.29056 0.00058 0.00000 -0.01416 -0.01450 0.27607 D3 -0.64233 0.00024 0.00000 0.00813 0.01334 -0.62899 D4 2.86838 0.00092 0.00000 -0.00287 0.00339 2.87178 D5 -1.11452 0.00055 0.00000 -0.00405 -0.00030 -1.11481 D6 -3.06304 0.00010 0.00000 -0.00080 0.00455 -3.05849 D7 0.64233 -0.00024 0.00000 -0.01237 -0.01334 0.62899 D8 1.65796 -0.00013 0.00000 0.00699 0.00965 1.66761 D9 -0.29056 -0.00058 0.00000 0.01024 0.01450 -0.27607 D10 -2.86838 -0.00092 0.00000 -0.00132 -0.00339 -2.87178 D11 0.00000 0.00000 0.00000 0.00477 0.00000 0.00000 D12 2.10205 -0.00027 0.00000 0.00381 -0.00673 2.09531 D13 -2.17118 0.00005 0.00000 0.00661 0.00287 -2.16831 D14 2.17118 -0.00005 0.00000 0.00313 -0.00287 2.16831 D15 -2.00996 -0.00032 0.00000 0.00216 -0.00960 -2.01956 D16 0.00000 0.00000 0.00000 0.00497 0.00000 0.00000 D17 -2.10205 0.00027 0.00000 0.00607 0.00673 -2.09531 D18 0.00000 0.00000 0.00000 0.00511 0.00000 0.00000 D19 2.00996 0.00032 0.00000 0.00791 0.00960 2.01956 D20 1.11452 -0.00055 0.00000 -0.00054 0.00030 1.11481 D21 -1.65796 0.00013 0.00000 -0.01154 -0.00965 -1.66761 D22 -0.64233 0.00024 0.00000 0.00813 0.01334 -0.62899 D23 2.86838 0.00092 0.00000 -0.00287 0.00339 2.87178 D24 3.06304 -0.00010 0.00000 -0.00317 -0.00455 3.05849 D25 0.29056 0.00058 0.00000 -0.01416 -0.01450 0.27607 D26 0.64233 -0.00024 0.00000 -0.01237 -0.01334 0.62899 D27 -3.06304 0.00010 0.00000 -0.00080 0.00455 -3.05849 D28 -2.86838 -0.00092 0.00000 -0.00132 -0.00339 -2.87178 D29 -0.29056 -0.00058 0.00000 0.01024 0.01450 -0.27607 D30 1.11452 -0.00055 0.00000 -0.00054 0.00030 1.11481 D31 -1.65796 0.00013 0.00000 -0.01154 -0.00965 -1.66761 D32 0.00000 0.00000 0.00000 0.00477 0.00000 0.00000 D33 -2.10205 0.00027 0.00000 0.00607 0.00673 -2.09531 D34 2.17118 -0.00005 0.00000 0.00313 -0.00287 2.16831 D35 -2.17118 0.00005 0.00000 0.00661 0.00287 -2.16831 D36 2.00996 0.00032 0.00000 0.00791 0.00960 2.01956 D37 0.00000 0.00000 0.00000 0.00497 0.00000 0.00000 D38 2.10205 -0.00027 0.00000 0.00381 -0.00673 2.09531 D39 0.00000 0.00000 0.00000 0.00511 0.00000 0.00000 D40 -2.00996 -0.00032 0.00000 0.00216 -0.00960 -2.01956 D41 -1.11452 0.00055 0.00000 -0.00405 -0.00030 -1.11481 D42 1.65796 -0.00013 0.00000 0.00699 0.00965 1.66761 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.022912 0.001800 NO RMS Displacement 0.007409 0.001200 NO Predicted change in Energy=-1.635039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085665 -0.579354 0.227540 2 6 0 0.094468 0.342869 1.240923 3 6 0 1.182015 0.270758 2.090588 4 6 0 0.909503 -1.559824 3.111311 5 6 0 -0.263803 -2.063797 2.582868 6 6 0 -0.358176 -2.409936 1.248263 7 1 0 -0.980195 -0.541448 -0.366390 8 1 0 -0.766148 0.898799 1.572843 9 1 0 -1.178632 -1.872044 3.117850 10 1 0 0.503266 -2.846519 0.766038 11 1 0 -1.305396 -2.725969 0.851688 12 1 0 0.784589 -0.956739 -0.287694 13 1 0 1.252680 0.955929 2.915161 14 1 0 2.129860 -0.054594 1.689387 15 1 0 1.848536 -1.944374 2.743119 16 1 0 0.927480 -1.228591 4.133239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381987 0.000000 3 C 2.408454 1.381987 0.000000 4 C 3.204344 2.789781 2.113568 0.000000 5 C 2.789781 2.778708 2.789781 1.381987 0.000000 6 C 2.113568 2.789781 3.204344 2.408454 1.381987 7 H 1.074418 2.126117 3.372176 4.086864 3.395421 8 H 2.111358 1.076981 2.111358 3.349555 3.170091 9 H 3.349555 3.170091 3.349555 2.111358 1.076981 10 H 2.403509 3.250358 3.454352 2.705720 2.121773 11 H 2.546617 3.395421 4.086864 3.372176 2.126117 12 H 1.079457 2.121773 2.705720 3.454352 3.250358 13 H 3.372176 2.126117 1.074418 2.546617 3.395421 14 H 2.705720 2.121773 1.079457 2.403509 3.250358 15 H 3.454352 3.250358 2.403509 1.079457 2.121773 16 H 4.086864 3.395421 2.546617 1.074418 2.126117 6 7 8 9 10 6 C 0.000000 7 H 2.546617 0.000000 8 H 3.349555 2.425026 0.000000 9 H 2.111358 3.734942 3.199181 0.000000 10 H 1.079457 2.965873 4.036056 3.051131 0.000000 11 H 1.074418 2.522221 3.734942 2.425026 1.814697 12 H 2.403509 1.814697 3.051131 4.036056 2.181917 13 H 4.086864 4.242222 2.425026 3.734942 4.431588 14 H 3.454352 3.759746 3.051131 4.036056 3.360540 15 H 2.705720 4.431588 4.036056 3.051131 2.555869 16 H 3.372176 4.935387 3.734942 2.425026 3.759746 11 12 13 14 15 11 H 0.000000 12 H 2.965873 0.000000 13 H 4.935387 3.759746 0.000000 14 H 4.431588 2.555869 1.814697 0.000000 15 H 3.759746 3.360540 2.965873 2.181917 0.000000 16 H 4.242222 4.431588 2.522221 2.965873 1.814697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204227 1.056784 0.177500 2 6 0 0.000000 1.389354 -0.413366 3 6 0 -1.204227 1.056784 0.177500 4 6 0 -1.204227 -1.056784 0.177500 5 6 0 0.000000 -1.389354 -0.413366 6 6 0 1.204227 -1.056784 0.177500 7 1 0 2.121111 1.261110 -0.343986 8 1 0 0.000000 1.599591 -1.469627 9 1 0 0.000000 -1.599591 -1.469627 10 1 0 1.277935 -1.090959 1.253896 11 1 0 2.121111 -1.261110 -0.343986 12 1 0 1.277935 1.090959 1.253896 13 1 0 -2.121111 1.261110 -0.343986 14 1 0 -1.277935 1.090959 1.253896 15 1 0 -1.277935 -1.090959 1.253896 16 1 0 -2.121111 -1.261110 -0.343986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5486750 3.7976684 2.3993822 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.3021356450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602464746 A.U. after 9 cycles Convg = 0.3420D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002002396 0.000327503 -0.002652863 2 6 0.000666077 0.001622062 -0.001193370 3 6 0.002931458 0.000950536 -0.001287465 4 6 0.002461363 -0.002207301 0.000473329 5 6 0.000133040 -0.001958590 0.000803183 6 6 0.001532302 -0.002830334 -0.000892069 7 1 0.000768735 0.000230020 -0.000716443 8 1 -0.000118008 -0.001910331 0.000951984 9 1 0.000431129 0.001778468 -0.001104872 10 1 -0.003227851 0.001768892 0.001233685 11 1 0.000602580 -0.000886113 -0.000094093 12 1 -0.003361963 0.000867998 0.001736019 13 1 0.000840729 0.000278300 -0.000610637 14 1 -0.003235337 0.000952915 0.001922116 15 1 -0.003101224 0.001853808 0.001419782 16 1 0.000674575 -0.000837833 0.000011714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361963 RMS 0.001630845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003842476 RMS 0.000970193 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00585 0.01103 0.01380 0.01971 0.03266 Eigenvalues --- 0.03997 0.04131 0.05293 0.05341 0.06227 Eigenvalues --- 0.06261 0.06334 0.06433 0.06670 0.06757 Eigenvalues --- 0.07860 0.07874 0.08219 0.08299 0.08679 Eigenvalues --- 0.09900 0.10164 0.15000 0.15022 0.16060 Eigenvalues --- 0.17414 0.19288 0.29568 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34465 Eigenvalues --- 0.34603 0.36120 0.38561 0.40522 0.40593 Eigenvalues --- 0.42184 0.487951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21791 0.21791 0.21489 0.21489 0.21489 D19 D37 D16 D38 D12 1 0.21489 0.21186 0.21186 0.21078 0.21078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 0.00301 0.00000 0.00585 2 R2 0.00406 0.00000 0.00080 0.01103 3 R3 0.00297 0.00000 0.00000 0.01380 4 R4 -0.05321 -0.00301 0.00000 0.01971 5 R5 0.00000 0.00000 -0.00078 0.03266 6 R6 0.58301 0.00000 0.00000 0.03997 7 R7 -0.00406 0.00000 0.00000 0.04131 8 R8 -0.00297 0.00000 0.00000 0.05293 9 R9 -0.05321 0.00301 0.00000 0.05341 10 R10 -0.00297 0.00000 0.00000 0.06227 11 R11 -0.00406 0.00000 0.00061 0.06261 12 R12 0.05321 -0.00301 0.00053 0.06334 13 R13 0.00000 0.00000 0.00000 0.06433 14 R14 0.00297 0.00000 0.00000 0.06670 15 R15 0.00406 0.00000 0.00000 0.06757 16 R16 -0.58301 0.00000 -0.00064 0.07860 17 A1 -0.04527 -0.01081 0.00000 0.07874 18 A2 -0.01594 0.00923 0.00000 0.08219 19 A3 -0.02162 -0.00119 0.00000 0.08299 20 A4 0.00000 0.00000 0.00000 0.08679 21 A5 -0.00690 0.00433 0.00000 0.09900 22 A6 0.00690 -0.00433 0.00048 0.10164 23 A7 -0.10995 -0.00876 0.00000 0.15000 24 A8 0.04527 0.01081 0.00000 0.15022 25 A9 0.01594 -0.00923 0.00000 0.16060 26 A10 -0.04342 -0.01001 0.00069 0.17414 27 A11 -0.00097 0.01343 0.00000 0.19288 28 A12 0.02162 0.00119 0.00091 0.29568 29 A13 -0.10995 0.00876 0.00000 0.34439 30 A14 -0.00097 -0.01343 0.00000 0.34439 31 A15 -0.04342 0.01001 0.00000 0.34439 32 A16 0.01594 0.00923 0.00000 0.34447 33 A17 0.04527 -0.01081 0.00000 0.34447 34 A18 0.02162 -0.00119 0.00000 0.34447 35 A19 0.00000 0.00000 0.00066 0.34465 36 A20 0.00690 0.00433 0.00000 0.34603 37 A21 -0.00690 -0.00433 -0.00542 0.36120 38 A22 -0.01594 -0.00923 0.00000 0.38561 39 A23 -0.04527 0.01081 -0.00697 0.40522 40 A24 -0.02162 0.00119 0.00000 0.40593 41 A25 0.10995 0.00876 0.00000 0.42184 42 A26 0.04342 0.01001 -0.00075 0.48795 43 A27 0.00097 -0.01343 0.000001000.00000 44 A28 0.10995 -0.00876 0.000001000.00000 45 A29 0.00097 0.01343 0.000001000.00000 46 A30 0.04342 -0.01001 0.000001000.00000 47 D1 0.16476 -0.08399 0.000001000.00000 48 D2 0.16339 -0.08314 0.000001000.00000 49 D3 -0.00559 -0.08979 0.000001000.00000 50 D4 -0.00695 -0.08893 0.000001000.00000 51 D5 0.05558 -0.09735 0.000001000.00000 52 D6 0.16476 -0.08399 0.000001000.00000 53 D7 -0.00559 -0.08979 0.000001000.00000 54 D8 0.05421 -0.09650 0.000001000.00000 55 D9 0.16339 -0.08314 0.000001000.00000 56 D10 -0.00695 -0.08893 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00342 0.21078 0.000001000.00000 59 D13 0.01297 0.20775 0.000001000.00000 60 D14 -0.01297 0.20775 0.000001000.00000 61 D15 -0.01639 0.21489 0.000001000.00000 62 D16 0.00000 0.21186 0.000001000.00000 63 D17 0.00342 0.21078 0.000001000.00000 64 D18 0.00000 0.21791 0.000001000.00000 65 D19 0.01639 0.21489 0.000001000.00000 66 D20 -0.05558 -0.09735 0.000001000.00000 67 D21 -0.05421 -0.09650 0.000001000.00000 68 D22 0.00559 -0.08979 0.000001000.00000 69 D23 0.00695 -0.08893 0.000001000.00000 70 D24 -0.16476 -0.08399 0.000001000.00000 71 D25 -0.16339 -0.08314 0.000001000.00000 72 D26 0.00559 -0.08979 0.000001000.00000 73 D27 -0.16476 -0.08399 0.000001000.00000 74 D28 0.00695 -0.08893 0.000001000.00000 75 D29 -0.16339 -0.08314 0.000001000.00000 76 D30 0.05558 -0.09735 0.000001000.00000 77 D31 0.05421 -0.09650 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00342 0.21078 0.000001000.00000 80 D34 0.01297 0.20775 0.000001000.00000 81 D35 -0.01297 0.20775 0.000001000.00000 82 D36 -0.01639 0.21489 0.000001000.00000 83 D37 0.00000 0.21186 0.000001000.00000 84 D38 0.00342 0.21078 0.000001000.00000 85 D39 0.00000 0.21791 0.000001000.00000 86 D40 0.01639 0.21489 0.000001000.00000 87 D41 -0.05558 -0.09735 0.000001000.00000 88 D42 -0.05421 -0.09650 0.000001000.00000 RFO step: Lambda0=5.846268145D-03 Lambda=-3.02183550D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624814 RMS(Int)= 0.00004042 Iteration 2 RMS(Cart)= 0.00003882 RMS(Int)= 0.00002148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002148 ClnCor: largest displacement from symmetrization is 2.24D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61158 0.00078 0.00000 0.00083 -0.00038 2.61120 R2 2.03036 -0.00024 0.00000 -0.00138 -0.00138 2.02898 R3 2.03988 -0.00384 0.00000 -0.01128 -0.00167 2.03821 R4 2.61158 0.00078 0.00000 0.00066 -0.00038 2.61120 R5 2.03520 -0.00060 0.00000 0.00012 0.00011 2.03531 R6 3.99406 0.00192 0.00000 0.03374 0.03500 4.02907 R7 2.03036 -0.00024 0.00000 -0.00138 -0.00138 2.02898 R8 2.03988 -0.00384 0.00000 -0.01128 -0.00167 2.03821 R9 2.61158 0.00078 0.00000 0.00083 -0.00038 2.61120 R10 2.03988 -0.00384 0.00000 -0.01128 -0.00167 2.03821 R11 2.03036 -0.00024 0.00000 -0.00138 -0.00138 2.02898 R12 2.61158 0.00078 0.00000 0.00066 -0.00038 2.61120 R13 2.03520 -0.00060 0.00000 0.00012 0.00011 2.03531 R14 2.03988 -0.00384 0.00000 -0.01128 -0.00167 2.03821 R15 2.03036 -0.00024 0.00000 -0.00138 -0.00138 2.02898 R16 3.99406 0.00192 0.00000 0.03374 0.03500 4.02907 A1 2.08326 0.00018 0.00000 0.00403 0.00374 2.08700 A2 2.06942 0.00019 0.00000 0.00313 -0.00268 2.06674 A3 2.00391 -0.00038 0.00000 0.00046 0.00890 2.01281 A4 2.11599 0.00134 0.00000 0.00404 0.00757 2.12356 A5 2.05590 -0.00072 0.00000 0.00086 -0.00122 2.05468 A6 2.05590 -0.00072 0.00000 0.00062 -0.00122 2.05468 A7 1.81383 -0.00034 0.00000 -0.00700 -0.00689 1.80693 A8 2.08326 0.00018 0.00000 0.00463 0.00374 2.08700 A9 2.06942 0.00019 0.00000 0.00262 -0.00268 2.06674 A10 1.76214 0.00038 0.00000 -0.00359 -0.00480 1.75734 A11 1.60246 -0.00004 0.00000 -0.00431 -0.00744 1.59502 A12 2.00391 -0.00038 0.00000 0.00052 0.00890 2.01281 A13 1.81383 -0.00034 0.00000 -0.00652 -0.00689 1.80693 A14 1.60246 -0.00004 0.00000 -0.00505 -0.00744 1.59502 A15 1.76214 0.00038 0.00000 -0.00304 -0.00480 1.75734 A16 2.06942 0.00019 0.00000 0.00313 -0.00268 2.06674 A17 2.08326 0.00018 0.00000 0.00403 0.00374 2.08700 A18 2.00391 -0.00038 0.00000 0.00046 0.00890 2.01281 A19 2.11599 0.00134 0.00000 0.00404 0.00757 2.12356 A20 2.05590 -0.00072 0.00000 0.00086 -0.00122 2.05468 A21 2.05590 -0.00072 0.00000 0.00062 -0.00122 2.05468 A22 2.06942 0.00019 0.00000 0.00262 -0.00268 2.06674 A23 2.08326 0.00018 0.00000 0.00463 0.00374 2.08700 A24 2.00391 -0.00038 0.00000 0.00052 0.00890 2.01281 A25 1.81383 -0.00034 0.00000 -0.00652 -0.00689 1.80693 A26 1.76214 0.00038 0.00000 -0.00304 -0.00480 1.75734 A27 1.60246 -0.00004 0.00000 -0.00505 -0.00744 1.59502 A28 1.81383 -0.00034 0.00000 -0.00700 -0.00689 1.80693 A29 1.60246 -0.00004 0.00000 -0.00431 -0.00744 1.59502 A30 1.76214 0.00038 0.00000 -0.00359 -0.00480 1.75734 D1 3.05849 0.00027 0.00000 0.00280 0.00118 3.05967 D2 0.27607 0.00074 0.00000 -0.01456 -0.01495 0.26112 D3 -0.62899 0.00013 0.00000 0.01800 0.02400 -0.60499 D4 2.87178 0.00060 0.00000 0.00064 0.00787 2.87964 D5 -1.11481 0.00005 0.00000 -0.01455 -0.01018 -1.12500 D6 -3.05849 -0.00027 0.00000 -0.00742 -0.00118 -3.05967 D7 0.62899 -0.00013 0.00000 -0.02294 -0.02400 0.60499 D8 1.66761 -0.00042 0.00000 0.00286 0.00594 1.67355 D9 -0.27607 -0.00074 0.00000 0.00998 0.01495 -0.26112 D10 -2.87178 -0.00060 0.00000 -0.00554 -0.00787 -2.87964 D11 0.00000 0.00000 0.00000 0.00560 0.00000 0.00000 D12 2.09531 0.00012 0.00000 0.00617 -0.00620 2.08912 D13 -2.16831 -0.00023 0.00000 0.00508 0.00066 -2.16766 D14 2.16831 0.00023 0.00000 0.00635 -0.00066 2.16766 D15 -2.01956 0.00035 0.00000 0.00691 -0.00685 -2.02641 D16 0.00000 0.00000 0.00000 0.00583 0.00000 0.00000 D17 -2.09531 -0.00012 0.00000 0.00543 0.00620 -2.08912 D18 0.00000 0.00000 0.00000 0.00600 0.00000 0.00000 D19 2.01956 -0.00035 0.00000 0.00491 0.00685 2.02641 D20 1.11481 -0.00005 0.00000 0.00920 0.01018 1.12500 D21 -1.66761 0.00042 0.00000 -0.00816 -0.00594 -1.67355 D22 -0.62899 0.00013 0.00000 0.01800 0.02400 -0.60499 D23 2.87178 0.00060 0.00000 0.00064 0.00787 2.87964 D24 3.05849 0.00027 0.00000 0.00280 0.00118 3.05967 D25 0.27607 0.00074 0.00000 -0.01456 -0.01495 0.26112 D26 0.62899 -0.00013 0.00000 -0.02294 -0.02400 0.60499 D27 -3.05849 -0.00027 0.00000 -0.00742 -0.00118 -3.05967 D28 -2.87178 -0.00060 0.00000 -0.00554 -0.00787 -2.87964 D29 -0.27607 -0.00074 0.00000 0.00998 0.01495 -0.26112 D30 1.11481 -0.00005 0.00000 0.00920 0.01018 1.12500 D31 -1.66761 0.00042 0.00000 -0.00816 -0.00594 -1.67355 D32 0.00000 0.00000 0.00000 0.00560 0.00000 0.00000 D33 -2.09531 -0.00012 0.00000 0.00543 0.00620 -2.08912 D34 2.16831 0.00023 0.00000 0.00635 -0.00066 2.16766 D35 -2.16831 -0.00023 0.00000 0.00508 0.00066 -2.16766 D36 2.01956 -0.00035 0.00000 0.00491 0.00685 2.02641 D37 0.00000 0.00000 0.00000 0.00583 0.00000 0.00000 D38 2.09531 0.00012 0.00000 0.00617 -0.00620 2.08912 D39 0.00000 0.00000 0.00000 0.00600 0.00000 0.00000 D40 -2.01956 0.00035 0.00000 0.00691 -0.00685 -2.02641 D41 -1.11481 0.00005 0.00000 -0.01455 -0.01018 -1.12500 D42 1.66761 -0.00042 0.00000 0.00286 0.00594 1.67355 Item Value Threshold Converged? Maximum Force 0.003842 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017412 0.001800 NO RMS Displacement 0.004691 0.001200 NO Predicted change in Energy=-4.102303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086561 -0.571821 0.221635 2 6 0 0.093765 0.343128 1.241283 3 6 0 1.183624 0.279972 2.088366 4 6 0 0.908725 -1.566652 3.118034 5 6 0 -0.264495 -2.063468 2.583189 6 6 0 -0.361460 -2.418445 1.251303 7 1 0 -0.982748 -0.537662 -0.368696 8 1 0 -0.766286 0.900722 1.572059 9 1 0 -1.179293 -1.873630 3.119024 10 1 0 0.503813 -2.845928 0.769758 11 1 0 -1.308997 -2.729222 0.853306 12 1 0 0.785450 -0.954046 -0.285146 13 1 0 1.252013 0.960980 2.915627 14 1 0 2.127169 -0.054282 1.686714 15 1 0 1.845532 -1.946165 2.741618 16 1 0 0.925765 -1.230580 4.137629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381785 0.000000 3 C 2.413214 1.381785 0.000000 4 C 3.220157 2.798859 2.132090 0.000000 5 C 2.798859 2.778627 2.798859 1.381785 0.000000 6 C 2.132090 2.798859 3.220157 2.413214 1.381785 7 H 1.073690 2.127606 3.376218 4.098021 3.399647 8 H 2.110463 1.077039 2.110463 3.359112 3.171845 9 H 3.359112 3.171845 3.359112 2.110463 1.077039 10 H 2.412580 3.249700 3.460075 2.704607 2.119215 11 H 2.558855 3.399647 4.098021 3.376218 2.127606 12 H 1.078576 2.119215 2.704607 3.460075 3.249700 13 H 3.376218 2.127606 1.073690 2.558855 3.399647 14 H 2.704607 2.119215 1.078576 2.412580 3.249700 15 H 3.460075 3.249700 2.412580 1.078576 2.119215 16 H 4.098021 3.399647 2.558855 1.073690 2.127606 6 7 8 9 10 6 C 0.000000 7 H 2.558855 0.000000 8 H 3.359112 2.425353 0.000000 9 H 2.110463 3.740004 3.203233 0.000000 10 H 1.078576 2.972210 4.036611 3.049141 0.000000 11 H 1.073690 2.530348 3.740004 2.425353 1.818483 12 H 2.412580 1.818483 3.049141 4.036611 2.184344 13 H 4.098021 4.245805 2.425353 3.740004 4.433633 14 H 3.460075 3.758983 3.049141 4.036611 3.356989 15 H 2.704607 4.433633 4.036611 3.049141 2.549121 16 H 3.376218 4.942623 3.740004 2.425353 3.758983 11 12 13 14 15 11 H 0.000000 12 H 2.972210 0.000000 13 H 4.942623 3.758983 0.000000 14 H 4.433633 2.549121 1.818483 0.000000 15 H 3.758983 3.356989 2.972210 2.184344 0.000000 16 H 4.245805 4.433633 2.530348 2.972210 1.818483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206607 1.066045 0.177593 2 6 0 0.000000 1.389313 -0.413108 3 6 0 -1.206607 1.066045 0.177593 4 6 0 -1.206607 -1.066045 0.177593 5 6 0 0.000000 -1.389313 -0.413108 6 6 0 1.206607 -1.066045 0.177593 7 1 0 2.122903 1.265174 -0.345436 8 1 0 0.000000 1.601617 -1.469014 9 1 0 0.000000 -1.601617 -1.469014 10 1 0 1.274560 -1.092172 1.253709 11 1 0 2.122903 -1.265174 -0.345436 12 1 0 1.274560 1.092172 1.253709 13 1 0 -2.122903 1.265174 -0.345436 14 1 0 -1.274560 1.092172 1.253709 15 1 0 -1.274560 -1.092172 1.253709 16 1 0 -2.122903 -1.265174 -0.345436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377941 3.7693117 2.3849177 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.9161696925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602507849 A.U. after 9 cycles Convg = 0.2709D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002948785 -0.000408301 0.000290631 2 6 0.000174222 0.002945868 -0.001462751 3 6 0.001229973 -0.001560945 -0.002235425 4 6 0.001259316 -0.001363833 -0.002345333 5 6 -0.000671671 -0.002736381 0.001705642 6 6 0.002978128 -0.000211190 0.000180722 7 1 0.000795568 0.000418914 -0.001129830 8 1 -0.000215076 -0.002042327 0.001078262 9 1 0.000382494 0.001971824 -0.001160008 10 1 -0.003335682 0.001051671 0.000520744 11 1 0.000534853 -0.001332430 -0.000153290 12 1 -0.003394809 0.000654487 0.000742211 13 1 0.001119131 0.000635897 -0.000654306 14 1 -0.002361387 0.001347505 0.002260982 15 1 -0.002302260 0.001744689 0.002039515 16 1 0.000858415 -0.001115447 0.000322235 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394809 RMS 0.001624025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003325320 RMS 0.000841500 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01393 0.01588 0.01959 0.02524 Eigenvalues --- 0.04016 0.04087 0.05274 0.05368 0.06273 Eigenvalues --- 0.06313 0.06391 0.06409 0.06625 0.06737 Eigenvalues --- 0.07886 0.07907 0.08203 0.08289 0.08681 Eigenvalues --- 0.09830 0.10148 0.15092 0.15109 0.15946 Eigenvalues --- 0.17436 0.19268 0.28916 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34461 Eigenvalues --- 0.34603 0.36017 0.38582 0.39861 0.40617 Eigenvalues --- 0.42211 0.484021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21812 0.21812 0.21511 0.21511 0.21511 D15 D37 D16 D33 D17 1 0.21511 0.21210 0.21210 0.21082 0.21082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05323 0.00300 0.00000 0.00584 2 R2 0.00406 0.00000 0.00000 0.01393 3 R3 0.00297 0.00000 0.00005 0.01588 4 R4 -0.05323 -0.00300 0.00000 0.01959 5 R5 0.00000 0.00000 -0.00116 0.02524 6 R6 0.58301 0.00000 0.00000 0.04016 7 R7 -0.00406 0.00000 0.00000 0.04087 8 R8 -0.00297 0.00000 0.00000 0.05274 9 R9 -0.05323 0.00300 0.00000 0.05368 10 R10 -0.00297 0.00000 0.00000 0.06273 11 R11 -0.00406 0.00000 0.00098 0.06313 12 R12 0.05323 -0.00300 0.00178 0.06391 13 R13 0.00000 0.00000 0.00000 0.06409 14 R14 0.00297 0.00000 0.00000 0.06625 15 R15 0.00406 0.00000 0.00000 0.06737 16 R16 -0.58301 0.00000 0.00000 0.07886 17 A1 -0.04408 -0.01090 0.00178 0.07907 18 A2 -0.01460 0.00938 0.00000 0.08203 19 A3 -0.02088 -0.00120 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00708 0.00410 0.00000 0.09830 22 A6 0.00708 -0.00410 -0.00039 0.10148 23 A7 -0.10992 -0.00883 0.00000 0.15092 24 A8 0.04408 0.01090 0.00000 0.15109 25 A9 0.01460 -0.00938 0.00000 0.15946 26 A10 -0.04329 -0.01013 0.00165 0.17436 27 A11 -0.00116 0.01350 0.00000 0.19268 28 A12 0.02088 0.00120 -0.00027 0.28916 29 A13 -0.10992 0.00883 0.00000 0.34439 30 A14 -0.00116 -0.01350 0.00000 0.34439 31 A15 -0.04329 0.01013 0.00000 0.34439 32 A16 0.01460 0.00938 0.00000 0.34447 33 A17 0.04408 -0.01090 0.00000 0.34447 34 A18 0.02088 -0.00120 0.00000 0.34447 35 A19 0.00000 0.00000 0.00096 0.34461 36 A20 0.00708 0.00410 0.00000 0.34603 37 A21 -0.00708 -0.00410 -0.00488 0.36017 38 A22 -0.01460 -0.00938 0.00000 0.38582 39 A23 -0.04408 0.01090 -0.00486 0.39861 40 A24 -0.02088 0.00120 0.00000 0.40617 41 A25 0.10992 0.00883 0.00000 0.42211 42 A26 0.04329 0.01013 -0.00153 0.48402 43 A27 0.00116 -0.01350 0.000001000.00000 44 A28 0.10992 -0.00883 0.000001000.00000 45 A29 0.00116 0.01350 0.000001000.00000 46 A30 0.04329 -0.01013 0.000001000.00000 47 D1 0.16513 -0.08362 0.000001000.00000 48 D2 0.16380 -0.08286 0.000001000.00000 49 D3 -0.00568 -0.08953 0.000001000.00000 50 D4 -0.00701 -0.08876 0.000001000.00000 51 D5 0.05535 -0.09723 0.000001000.00000 52 D6 0.16513 -0.08362 0.000001000.00000 53 D7 -0.00568 -0.08953 0.000001000.00000 54 D8 0.05402 -0.09646 0.000001000.00000 55 D9 0.16380 -0.08286 0.000001000.00000 56 D10 -0.00701 -0.08876 0.000001000.00000 57 D11 0.00000 0.20351 0.000001000.00000 58 D12 -0.00328 0.21082 0.000001000.00000 59 D13 0.01269 0.20781 0.000001000.00000 60 D14 -0.01269 0.20781 0.000001000.00000 61 D15 -0.01597 0.21511 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00328 0.21082 0.000001000.00000 64 D18 0.00000 0.21812 0.000001000.00000 65 D19 0.01597 0.21511 0.000001000.00000 66 D20 -0.05535 -0.09723 0.000001000.00000 67 D21 -0.05402 -0.09646 0.000001000.00000 68 D22 0.00568 -0.08953 0.000001000.00000 69 D23 0.00701 -0.08876 0.000001000.00000 70 D24 -0.16513 -0.08362 0.000001000.00000 71 D25 -0.16380 -0.08286 0.000001000.00000 72 D26 0.00568 -0.08953 0.000001000.00000 73 D27 -0.16513 -0.08362 0.000001000.00000 74 D28 0.00701 -0.08876 0.000001000.00000 75 D29 -0.16380 -0.08286 0.000001000.00000 76 D30 0.05535 -0.09723 0.000001000.00000 77 D31 0.05402 -0.09646 0.000001000.00000 78 D32 0.00000 0.20351 0.000001000.00000 79 D33 -0.00328 0.21082 0.000001000.00000 80 D34 0.01269 0.20781 0.000001000.00000 81 D35 -0.01269 0.20781 0.000001000.00000 82 D36 -0.01597 0.21511 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00328 0.21082 0.000001000.00000 85 D39 0.00000 0.21812 0.000001000.00000 86 D40 0.01597 0.21511 0.000001000.00000 87 D41 -0.05535 -0.09723 0.000001000.00000 88 D42 -0.05402 -0.09646 0.000001000.00000 RFO step: Lambda0=5.838273550D-03 Lambda=-3.07784860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00682355 RMS(Int)= 0.00004061 Iteration 2 RMS(Cart)= 0.00003946 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 ClnCor: largest displacement from symmetrization is 1.47D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 -0.00015 0.00000 0.00043 -0.00037 2.61082 R2 2.02898 -0.00003 0.00000 -0.00006 -0.00006 2.02892 R3 2.03821 -0.00333 0.00000 -0.00883 -0.00249 2.03572 R4 2.61120 -0.00015 0.00000 0.00032 -0.00037 2.61082 R5 2.03531 -0.00055 0.00000 0.00002 0.00002 2.03533 R6 4.02907 0.00115 0.00000 0.00170 0.00253 4.03160 R7 2.02898 -0.00003 0.00000 -0.00006 -0.00006 2.02892 R8 2.03821 -0.00333 0.00000 -0.00883 -0.00249 2.03572 R9 2.61120 -0.00015 0.00000 0.00043 -0.00037 2.61082 R10 2.03821 -0.00333 0.00000 -0.00883 -0.00249 2.03572 R11 2.02898 -0.00003 0.00000 -0.00006 -0.00006 2.02892 R12 2.61120 -0.00015 0.00000 0.00032 -0.00037 2.61082 R13 2.03531 -0.00055 0.00000 0.00002 0.00002 2.03533 R14 2.03821 -0.00333 0.00000 -0.00883 -0.00249 2.03572 R15 2.02898 -0.00003 0.00000 -0.00006 -0.00006 2.02892 R16 4.02907 0.00115 0.00000 0.00170 0.00253 4.03160 A1 2.08700 -0.00008 0.00000 0.00121 0.00104 2.08804 A2 2.06674 0.00058 0.00000 0.00643 0.00263 2.06937 A3 2.01281 -0.00070 0.00000 -0.00791 -0.00233 2.01049 A4 2.12356 0.00016 0.00000 -0.00638 -0.00404 2.11951 A5 2.05468 -0.00017 0.00000 0.00205 0.00071 2.05539 A6 2.05468 -0.00017 0.00000 0.00191 0.00071 2.05539 A7 1.80693 0.00000 0.00000 -0.00220 -0.00216 1.80477 A8 2.08700 -0.00008 0.00000 0.00160 0.00104 2.08804 A9 2.06674 0.00058 0.00000 0.00609 0.00263 2.06937 A10 1.75734 0.00043 0.00000 -0.00055 -0.00133 1.75600 A11 1.59502 -0.00006 0.00000 0.00289 0.00082 1.59585 A12 2.01281 -0.00070 0.00000 -0.00787 -0.00233 2.01049 A13 1.80693 0.00000 0.00000 -0.00188 -0.00216 1.80477 A14 1.59502 -0.00006 0.00000 0.00240 0.00082 1.59585 A15 1.75734 0.00043 0.00000 -0.00018 -0.00133 1.75600 A16 2.06674 0.00058 0.00000 0.00643 0.00263 2.06937 A17 2.08700 -0.00008 0.00000 0.00121 0.00104 2.08804 A18 2.01281 -0.00070 0.00000 -0.00791 -0.00233 2.01049 A19 2.12356 0.00016 0.00000 -0.00638 -0.00404 2.11951 A20 2.05468 -0.00017 0.00000 0.00205 0.00071 2.05539 A21 2.05468 -0.00017 0.00000 0.00191 0.00071 2.05539 A22 2.06674 0.00058 0.00000 0.00609 0.00263 2.06937 A23 2.08700 -0.00008 0.00000 0.00160 0.00104 2.08804 A24 2.01281 -0.00070 0.00000 -0.00787 -0.00233 2.01049 A25 1.80693 0.00000 0.00000 -0.00188 -0.00216 1.80477 A26 1.75734 0.00043 0.00000 -0.00018 -0.00133 1.75600 A27 1.59502 -0.00006 0.00000 0.00240 0.00082 1.59585 A28 1.80693 0.00000 0.00000 -0.00220 -0.00216 1.80477 A29 1.59502 -0.00006 0.00000 0.00289 0.00082 1.59585 A30 1.75734 0.00043 0.00000 -0.00055 -0.00133 1.75600 D1 3.05967 0.00041 0.00000 0.00514 0.00409 3.06376 D2 0.26112 0.00105 0.00000 0.01268 0.01242 0.27354 D3 -0.60499 -0.00021 0.00000 0.00225 0.00620 -0.59879 D4 2.87964 0.00043 0.00000 0.00979 0.01453 2.89418 D5 -1.12500 0.00009 0.00000 -0.00963 -0.00677 -1.13177 D6 -3.05967 -0.00041 0.00000 -0.00817 -0.00409 -3.06376 D7 0.60499 0.00021 0.00000 -0.00550 -0.00620 0.59879 D8 1.67355 -0.00055 0.00000 -0.01714 -0.01510 1.65845 D9 -0.26112 -0.00105 0.00000 -0.01568 -0.01242 -0.27354 D10 -2.87964 -0.00043 0.00000 -0.01301 -0.01453 -2.89418 D11 0.00000 0.00000 0.00000 0.00369 0.00000 0.00000 D12 2.08912 0.00059 0.00000 0.01077 0.00262 2.09173 D13 -2.16766 -0.00009 0.00000 0.00317 0.00026 -2.16740 D14 2.16766 0.00009 0.00000 0.00436 -0.00026 2.16740 D15 -2.02641 0.00068 0.00000 0.01144 0.00236 -2.02405 D16 0.00000 0.00000 0.00000 0.00384 0.00000 0.00000 D17 -2.08912 -0.00059 0.00000 -0.00313 -0.00262 -2.09173 D18 0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 D19 2.02641 -0.00068 0.00000 -0.00364 -0.00236 2.02405 D20 1.12500 -0.00009 0.00000 0.00611 0.00677 1.13177 D21 -1.67355 0.00055 0.00000 0.01365 0.01510 -1.65845 D22 -0.60499 -0.00021 0.00000 0.00225 0.00620 -0.59879 D23 2.87964 0.00043 0.00000 0.00979 0.01453 2.89418 D24 3.05967 0.00041 0.00000 0.00514 0.00409 3.06376 D25 0.26112 0.00105 0.00000 0.01268 0.01242 0.27354 D26 0.60499 0.00021 0.00000 -0.00550 -0.00620 0.59879 D27 -3.05967 -0.00041 0.00000 -0.00817 -0.00409 -3.06376 D28 -2.87964 -0.00043 0.00000 -0.01301 -0.01453 -2.89418 D29 -0.26112 -0.00105 0.00000 -0.01568 -0.01242 -0.27354 D30 1.12500 -0.00009 0.00000 0.00611 0.00677 1.13177 D31 -1.67355 0.00055 0.00000 0.01365 0.01510 -1.65845 D32 0.00000 0.00000 0.00000 0.00369 0.00000 0.00000 D33 -2.08912 -0.00059 0.00000 -0.00313 -0.00262 -2.09173 D34 2.16766 0.00009 0.00000 0.00436 -0.00026 2.16740 D35 -2.16766 -0.00009 0.00000 0.00317 0.00026 -2.16740 D36 2.02641 -0.00068 0.00000 -0.00364 -0.00236 2.02405 D37 0.00000 0.00000 0.00000 0.00384 0.00000 0.00000 D38 2.08912 0.00059 0.00000 0.01077 0.00262 2.09173 D39 0.00000 0.00000 0.00000 0.00395 0.00000 0.00000 D40 -2.02641 0.00068 0.00000 0.01144 0.00236 -2.02405 D41 -1.12500 0.00009 0.00000 -0.00963 -0.00677 -1.13177 D42 1.67355 -0.00055 0.00000 -0.01714 -0.01510 1.65845 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.032655 0.001800 NO RMS Displacement 0.005737 0.001200 NO Predicted change in Energy=-1.068717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085528 -0.570757 0.222432 2 6 0 0.090025 0.342603 1.244068 3 6 0 1.183041 0.279951 2.086786 4 6 0 0.907969 -1.567833 3.117101 5 6 0 -0.267647 -2.060041 2.583770 6 6 0 -0.360599 -2.418541 1.252747 7 1 0 -0.980563 -0.539430 -0.369740 8 1 0 -0.774359 0.888384 1.583182 9 1 0 -1.182957 -1.856350 3.113632 10 1 0 0.503944 -2.845999 0.772820 11 1 0 -1.306619 -2.729699 0.851543 12 1 0 0.785974 -0.951477 -0.283555 13 1 0 1.254495 0.959410 2.915018 14 1 0 2.125153 -0.053418 1.684572 15 1 0 1.843123 -1.947939 2.740948 16 1 0 0.928439 -1.230858 4.136301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381587 0.000000 3 C 2.410142 1.381587 0.000000 4 C 3.218743 2.797687 2.133429 0.000000 5 C 2.797687 2.774064 2.797687 1.381587 0.000000 6 C 2.133429 2.797687 3.218743 2.410142 1.381587 7 H 1.073656 2.128031 3.374476 4.096612 3.397606 8 H 2.110740 1.077050 2.110740 3.349050 3.154544 9 H 3.349050 3.154544 3.349050 2.110740 1.077050 10 H 2.413945 3.249705 3.458214 2.700481 2.119580 11 H 2.558882 3.397606 4.096612 3.374476 2.128031 12 H 1.077259 2.119580 2.700481 3.458214 3.249705 13 H 3.374476 2.128031 1.073656 2.558882 3.397606 14 H 2.700481 2.119580 1.077259 2.413945 3.249705 15 H 3.458214 3.249705 2.413945 1.077259 2.119580 16 H 4.096612 3.397606 2.558882 1.073656 2.128031 6 7 8 9 10 6 C 0.000000 7 H 2.558882 0.000000 8 H 3.349050 2.427979 0.000000 9 H 2.110740 3.729494 3.169037 0.000000 10 H 1.077259 2.971442 4.029437 3.050318 0.000000 11 H 1.073656 2.528858 3.729494 2.427979 1.816002 12 H 2.413945 1.816002 3.050318 4.029437 2.187392 13 H 4.096612 4.246368 2.427979 3.729494 4.430968 14 H 3.458214 3.755246 3.050318 4.029437 3.355312 15 H 2.700481 4.430968 4.029437 3.050318 2.544295 16 H 3.374476 4.942344 3.729494 2.427979 3.755246 11 12 13 14 15 11 H 0.000000 12 H 2.971442 0.000000 13 H 4.942344 3.755246 0.000000 14 H 4.430968 2.544295 1.816002 0.000000 15 H 3.755246 3.355312 2.971442 2.187392 0.000000 16 H 4.246368 4.430968 2.528858 2.971442 1.816002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205071 1.066714 0.178891 2 6 0 0.000000 1.387032 -0.416074 3 6 0 -1.205071 1.066714 0.178891 4 6 0 -1.205071 -1.066714 0.178891 5 6 0 0.000000 -1.387032 -0.416074 6 6 0 1.205071 -1.066714 0.178891 7 1 0 2.123184 1.264429 -0.341412 8 1 0 0.000000 1.584519 -1.474864 9 1 0 0.000000 -1.584519 -1.474864 10 1 0 1.272147 -1.093696 1.253721 11 1 0 2.123184 -1.264429 -0.341412 12 1 0 1.272147 1.093696 1.253721 13 1 0 -2.123184 1.264429 -0.341412 14 1 0 -1.272147 1.093696 1.253721 15 1 0 -1.272147 -1.093696 1.253721 16 1 0 -2.123184 -1.264429 -0.341412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415826 3.7716350 2.3892612 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.0124775855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602638782 A.U. after 9 cycles Convg = 0.3361D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001428012 -0.000279915 0.000286788 2 6 0.000871943 0.002130451 -0.001565428 3 6 0.000507255 -0.000897380 -0.001066405 4 6 0.000558008 -0.000556446 -0.001256508 5 6 0.000172183 -0.002570158 0.001055609 6 6 0.001478765 0.000061018 0.000096685 7 1 0.000587034 0.000405388 -0.000953791 8 1 0.000096241 -0.001533526 0.000634265 9 1 0.000514531 0.001276315 -0.000932489 10 1 -0.002394175 0.000623692 0.000443997 11 1 0.000358196 -0.001131821 -0.000096651 12 1 -0.002398577 0.000594120 0.000460487 13 1 0.000887817 0.000607095 -0.000511744 14 1 -0.001665307 0.001085855 0.001538139 15 1 -0.001660905 0.001115427 0.001521649 16 1 0.000658979 -0.000930115 0.000345396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570158 RMS 0.001125209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002366709 RMS 0.000653811 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 --- 0.00584 0.01398 0.01599 0.01878 0.01967 Eigenvalues --- 0.04018 0.04093 0.05271 0.05366 0.06264 Eigenvalues --- 0.06269 0.06406 0.06421 0.06607 0.06735 Eigenvalues --- 0.07810 0.07885 0.08198 0.08281 0.08669 Eigenvalues --- 0.09810 0.10150 0.15044 0.15063 0.15917 Eigenvalues --- 0.17518 0.19228 0.29065 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34456 Eigenvalues --- 0.34603 0.36213 0.38576 0.39827 0.40595 Eigenvalues --- 0.42216 0.483461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21816 0.21816 0.21516 0.21516 0.21516 D40 D16 D37 D17 D33 1 0.21516 0.21215 0.21215 0.21080 0.21080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.00303 0.00000 0.00584 2 R2 0.00406 0.00000 0.00000 0.01398 3 R3 0.00297 0.00000 0.00085 0.01599 4 R4 -0.05329 -0.00303 -0.00046 0.01878 5 R5 0.00000 0.00000 0.00000 0.01967 6 R6 0.58275 0.00000 0.00000 0.04018 7 R7 -0.00406 0.00000 0.00000 0.04093 8 R8 -0.00297 0.00000 0.00000 0.05271 9 R9 -0.05329 0.00303 0.00000 0.05366 10 R10 -0.00297 0.00000 0.00106 0.06264 11 R11 -0.00406 0.00000 0.00000 0.06269 12 R12 0.05329 -0.00303 0.00000 0.06406 13 R13 0.00000 0.00000 0.00076 0.06421 14 R14 0.00297 0.00000 0.00000 0.06607 15 R15 0.00406 0.00000 0.00000 0.06735 16 R16 -0.58275 0.00000 0.00102 0.07810 17 A1 -0.04376 -0.01096 0.00000 0.07885 18 A2 -0.01451 0.00941 0.00000 0.08198 19 A3 -0.02075 -0.00120 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08669 21 A5 -0.00711 0.00421 0.00000 0.09810 22 A6 0.00711 -0.00421 -0.00015 0.10150 23 A7 -0.10986 -0.00893 0.00000 0.15044 24 A8 0.04376 0.01096 0.00000 0.15063 25 A9 0.01451 -0.00941 0.00000 0.15917 26 A10 -0.04301 -0.01015 0.00098 0.17518 27 A11 -0.00117 0.01354 0.00000 0.19228 28 A12 0.02075 0.00120 0.00085 0.29065 29 A13 -0.10986 0.00893 0.00000 0.34439 30 A14 -0.00117 -0.01354 0.00000 0.34439 31 A15 -0.04301 0.01015 0.00000 0.34439 32 A16 0.01451 0.00941 0.00000 0.34447 33 A17 0.04376 -0.01096 0.00000 0.34447 34 A18 0.02075 -0.00120 0.00000 0.34447 35 A19 0.00000 0.00000 0.00078 0.34456 36 A20 0.00711 0.00421 0.00000 0.34603 37 A21 -0.00711 -0.00421 -0.00322 0.36213 38 A22 -0.01451 -0.00941 0.00000 0.38576 39 A23 -0.04376 0.01096 -0.00444 0.39827 40 A24 -0.02075 0.00120 0.00000 0.40595 41 A25 0.10986 0.00893 0.00000 0.42216 42 A26 0.04301 0.01015 -0.00125 0.48346 43 A27 0.00117 -0.01354 0.000001000.00000 44 A28 0.10986 -0.00893 0.000001000.00000 45 A29 0.00117 0.01354 0.000001000.00000 46 A30 0.04301 -0.01015 0.000001000.00000 47 D1 0.16537 -0.08356 0.000001000.00000 48 D2 0.16399 -0.08275 0.000001000.00000 49 D3 -0.00566 -0.08958 0.000001000.00000 50 D4 -0.00703 -0.08877 0.000001000.00000 51 D5 0.05576 -0.09726 0.000001000.00000 52 D6 0.16537 -0.08356 0.000001000.00000 53 D7 -0.00566 -0.08958 0.000001000.00000 54 D8 0.05439 -0.09645 0.000001000.00000 55 D9 0.16399 -0.08275 0.000001000.00000 56 D10 -0.00703 -0.08877 0.000001000.00000 57 D11 0.00000 0.20343 0.000001000.00000 58 D12 -0.00343 0.21080 0.000001000.00000 59 D13 0.01244 0.20779 0.000001000.00000 60 D14 -0.01244 0.20779 0.000001000.00000 61 D15 -0.01587 0.21516 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 0.00343 0.21080 0.000001000.00000 64 D18 0.00000 0.21816 0.000001000.00000 65 D19 0.01587 0.21516 0.000001000.00000 66 D20 -0.05576 -0.09726 0.000001000.00000 67 D21 -0.05439 -0.09645 0.000001000.00000 68 D22 0.00566 -0.08958 0.000001000.00000 69 D23 0.00703 -0.08877 0.000001000.00000 70 D24 -0.16537 -0.08356 0.000001000.00000 71 D25 -0.16399 -0.08275 0.000001000.00000 72 D26 0.00566 -0.08958 0.000001000.00000 73 D27 -0.16537 -0.08356 0.000001000.00000 74 D28 0.00703 -0.08877 0.000001000.00000 75 D29 -0.16399 -0.08275 0.000001000.00000 76 D30 0.05576 -0.09726 0.000001000.00000 77 D31 0.05439 -0.09645 0.000001000.00000 78 D32 0.00000 0.20343 0.000001000.00000 79 D33 -0.00343 0.21080 0.000001000.00000 80 D34 0.01244 0.20779 0.000001000.00000 81 D35 -0.01244 0.20779 0.000001000.00000 82 D36 -0.01587 0.21516 0.000001000.00000 83 D37 0.00000 0.21215 0.000001000.00000 84 D38 0.00343 0.21080 0.000001000.00000 85 D39 0.00000 0.21816 0.000001000.00000 86 D40 0.01587 0.21516 0.000001000.00000 87 D41 -0.05576 -0.09726 0.000001000.00000 88 D42 -0.05439 -0.09645 0.000001000.00000 RFO step: Lambda0=5.841887864D-03 Lambda=-1.87110945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00609184 RMS(Int)= 0.00003851 Iteration 2 RMS(Cart)= 0.00003675 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 ClnCor: largest displacement from symmetrization is 9.13D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 0.00001 0.00000 0.00041 0.00046 2.61128 R2 2.02892 0.00005 0.00000 0.00032 0.00032 2.02924 R3 2.03572 -0.00237 0.00000 -0.00589 -0.00629 2.02944 R4 2.61082 0.00001 0.00000 0.00042 0.00046 2.61128 R5 2.03533 -0.00065 0.00000 -0.00076 -0.00076 2.03457 R6 4.03160 0.00122 0.00000 0.00612 0.00607 4.03767 R7 2.02892 0.00005 0.00000 0.00032 0.00032 2.02924 R8 2.03572 -0.00237 0.00000 -0.00589 -0.00629 2.02944 R9 2.61082 0.00001 0.00000 0.00041 0.00046 2.61128 R10 2.03572 -0.00237 0.00000 -0.00589 -0.00629 2.02944 R11 2.02892 0.00005 0.00000 0.00032 0.00032 2.02924 R12 2.61082 0.00001 0.00000 0.00042 0.00046 2.61128 R13 2.03533 -0.00065 0.00000 -0.00076 -0.00076 2.03457 R14 2.03572 -0.00237 0.00000 -0.00589 -0.00629 2.02944 R15 2.02892 0.00005 0.00000 0.00032 0.00032 2.02924 R16 4.03160 0.00122 0.00000 0.00612 0.00607 4.03767 A1 2.08804 -0.00005 0.00000 0.00193 0.00194 2.08998 A2 2.06937 0.00036 0.00000 0.00389 0.00412 2.07349 A3 2.01049 -0.00053 0.00000 -0.00542 -0.00577 2.00472 A4 2.11951 0.00087 0.00000 -0.00057 -0.00074 2.11878 A5 2.05539 -0.00051 0.00000 -0.00131 -0.00124 2.05415 A6 2.05539 -0.00051 0.00000 -0.00130 -0.00124 2.05415 A7 1.80477 -0.00007 0.00000 -0.00268 -0.00269 1.80208 A8 2.08804 -0.00005 0.00000 0.00190 0.00194 2.08998 A9 2.06937 0.00036 0.00000 0.00391 0.00412 2.07349 A10 1.75600 0.00054 0.00000 0.00094 0.00099 1.75700 A11 1.59585 -0.00005 0.00000 0.00074 0.00088 1.59672 A12 2.01049 -0.00053 0.00000 -0.00542 -0.00577 2.00472 A13 1.80477 -0.00007 0.00000 -0.00270 -0.00269 1.80208 A14 1.59585 -0.00005 0.00000 0.00077 0.00088 1.59672 A15 1.75600 0.00054 0.00000 0.00092 0.00099 1.75700 A16 2.06937 0.00036 0.00000 0.00389 0.00412 2.07349 A17 2.08804 -0.00005 0.00000 0.00193 0.00194 2.08998 A18 2.01049 -0.00053 0.00000 -0.00542 -0.00577 2.00472 A19 2.11951 0.00087 0.00000 -0.00057 -0.00074 2.11878 A20 2.05539 -0.00051 0.00000 -0.00131 -0.00124 2.05415 A21 2.05539 -0.00051 0.00000 -0.00130 -0.00124 2.05415 A22 2.06937 0.00036 0.00000 0.00391 0.00412 2.07349 A23 2.08804 -0.00005 0.00000 0.00190 0.00194 2.08998 A24 2.01049 -0.00053 0.00000 -0.00542 -0.00577 2.00472 A25 1.80477 -0.00007 0.00000 -0.00270 -0.00269 1.80208 A26 1.75600 0.00054 0.00000 0.00092 0.00099 1.75700 A27 1.59585 -0.00005 0.00000 0.00077 0.00088 1.59672 A28 1.80477 -0.00007 0.00000 -0.00268 -0.00269 1.80208 A29 1.59585 -0.00005 0.00000 0.00074 0.00088 1.59672 A30 1.75600 0.00054 0.00000 0.00094 0.00099 1.75700 D1 3.06376 0.00027 0.00000 0.00618 0.00625 3.07001 D2 0.27354 0.00084 0.00000 0.01665 0.01666 0.29021 D3 -0.59879 -0.00034 0.00000 0.00543 0.00518 -0.59361 D4 2.89418 0.00023 0.00000 0.01589 0.01560 2.90978 D5 -1.13177 0.00033 0.00000 -0.00581 -0.00598 -1.13775 D6 -3.06376 -0.00027 0.00000 -0.00600 -0.00625 -3.07001 D7 0.59879 0.00034 0.00000 -0.00523 -0.00518 0.59361 D8 1.65845 -0.00024 0.00000 -0.01628 -0.01640 1.64205 D9 -0.27354 -0.00084 0.00000 -0.01646 -0.01666 -0.29021 D10 -2.89418 -0.00023 0.00000 -0.01569 -0.01560 -2.90978 D11 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D12 2.09173 0.00035 0.00000 0.00360 0.00410 2.09583 D13 -2.16740 -0.00014 0.00000 -0.00168 -0.00150 -2.16890 D14 2.16740 0.00014 0.00000 0.00121 0.00150 2.16890 D15 -2.02405 0.00048 0.00000 0.00503 0.00560 -2.01846 D16 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D17 -2.09173 -0.00035 0.00000 -0.00407 -0.00410 -2.09583 D18 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D19 2.02405 -0.00048 0.00000 -0.00552 -0.00560 2.01846 D20 1.13177 -0.00033 0.00000 0.00603 0.00598 1.13775 D21 -1.65845 0.00024 0.00000 0.01649 0.01640 -1.64205 D22 -0.59879 -0.00034 0.00000 0.00543 0.00518 -0.59361 D23 2.89418 0.00023 0.00000 0.01589 0.01560 2.90978 D24 3.06376 0.00027 0.00000 0.00618 0.00625 3.07001 D25 0.27354 0.00084 0.00000 0.01665 0.01666 0.29021 D26 0.59879 0.00034 0.00000 -0.00523 -0.00518 0.59361 D27 -3.06376 -0.00027 0.00000 -0.00600 -0.00625 -3.07001 D28 -2.89418 -0.00023 0.00000 -0.01569 -0.01560 -2.90978 D29 -0.27354 -0.00084 0.00000 -0.01646 -0.01666 -0.29021 D30 1.13177 -0.00033 0.00000 0.00603 0.00598 1.13775 D31 -1.65845 0.00024 0.00000 0.01649 0.01640 -1.64205 D32 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D33 -2.09173 -0.00035 0.00000 -0.00407 -0.00410 -2.09583 D34 2.16740 0.00014 0.00000 0.00121 0.00150 2.16890 D35 -2.16740 -0.00014 0.00000 -0.00168 -0.00150 -2.16890 D36 2.02405 -0.00048 0.00000 -0.00552 -0.00560 2.01846 D37 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D38 2.09173 0.00035 0.00000 0.00360 0.00410 2.09583 D39 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D40 -2.02405 0.00048 0.00000 0.00503 0.00560 -2.01846 D41 -1.13177 0.00033 0.00000 -0.00581 -0.00598 -1.13775 D42 1.65845 -0.00024 0.00000 -0.01628 -0.01640 1.64205 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.033216 0.001800 NO RMS Displacement 0.006145 0.001200 NO Predicted change in Energy=-9.378695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084335 -0.569760 0.221211 2 6 0 0.088607 0.341404 1.245579 3 6 0 1.184196 0.280923 2.085511 4 6 0 0.908710 -1.569644 3.117378 5 6 0 -0.268562 -2.057860 2.583397 6 6 0 -0.359821 -2.420327 1.253078 7 1 0 -0.977607 -0.539122 -0.373958 8 1 0 -0.780098 0.873613 1.593827 9 1 0 -1.183879 -1.838773 3.106240 10 1 0 0.500423 -2.848119 0.773180 11 1 0 -1.304356 -2.734042 0.849918 12 1 0 0.783088 -0.949329 -0.285576 13 1 0 1.259133 0.960847 2.913272 14 1 0 2.124713 -0.049629 1.686146 15 1 0 1.842048 -1.948419 2.744902 16 1 0 0.932384 -1.234073 4.137149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381832 0.000000 3 C 2.410072 1.381832 0.000000 4 C 3.220821 2.797911 2.136642 0.000000 5 C 2.797911 2.770162 2.797911 1.381832 0.000000 6 C 2.136642 2.797911 3.220821 2.410072 1.381832 7 H 1.073825 2.129563 3.375627 4.099950 3.399303 8 H 2.109854 1.076647 2.109854 3.338080 3.135993 9 H 3.338080 3.135993 3.338080 2.109854 1.076647 10 H 2.416098 3.250510 3.461310 2.701196 2.119607 11 H 2.562779 3.399303 4.099950 3.375627 2.129563 12 H 1.073931 2.119607 2.701196 3.461310 3.250510 13 H 3.375627 2.129563 1.073825 2.562779 3.399303 14 H 2.701196 2.119607 1.073931 2.416098 3.250510 15 H 3.461310 3.250510 2.416098 1.073931 2.119607 16 H 4.099950 3.399303 2.562779 1.073825 2.129563 6 7 8 9 10 6 C 0.000000 7 H 2.562779 0.000000 8 H 3.338080 2.430433 0.000000 9 H 2.109854 3.720674 3.131688 0.000000 10 H 1.073931 2.971863 4.020508 3.049397 0.000000 11 H 1.073825 2.534228 3.720674 2.430433 1.810008 12 H 2.416098 1.810008 3.049397 4.020508 2.192320 13 H 4.099950 4.249564 2.430433 3.720674 4.434395 14 H 3.461310 3.756064 3.049397 4.020508 3.362049 15 H 2.701196 4.434395 4.020508 3.049397 2.548942 16 H 3.375627 4.947838 3.720674 2.430433 3.756064 11 12 13 14 15 11 H 0.000000 12 H 2.971863 0.000000 13 H 4.947838 3.756064 0.000000 14 H 4.434395 2.548942 1.810008 0.000000 15 H 3.756064 3.362049 2.971863 2.192320 0.000000 16 H 4.249564 4.434395 2.534228 2.971863 1.810008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205036 1.068321 0.179824 2 6 0 0.000000 1.385081 -0.417680 3 6 0 -1.205036 1.068321 0.179824 4 6 0 -1.205036 -1.068321 0.179824 5 6 0 0.000000 -1.385081 -0.417680 6 6 0 1.205036 -1.068321 0.179824 7 1 0 2.124782 1.267114 -0.337525 8 1 0 0.000000 1.565844 -1.479045 9 1 0 0.000000 -1.565844 -1.479045 10 1 0 1.274471 -1.096160 1.251146 11 1 0 2.124782 -1.267114 -0.337525 12 1 0 1.274471 1.096160 1.251146 13 1 0 -2.124782 1.267114 -0.337525 14 1 0 -1.274471 1.096160 1.251146 15 1 0 -1.274471 -1.096160 1.251146 16 1 0 -2.124782 -1.267114 -0.337525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381703 3.7715809 2.3891190 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.0154615042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602749855 A.U. after 9 cycles Convg = 0.3761D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000832420 0.000391034 0.001003997 2 6 0.001543808 0.001066521 -0.001537113 3 6 -0.001334049 0.000054640 0.000266777 4 6 -0.001268674 0.000493788 0.000021911 5 6 0.001062856 -0.002164251 0.000264349 6 6 -0.000767046 0.000830183 0.000759130 7 1 0.000232071 0.000427191 -0.000342858 8 1 0.000147978 -0.000693790 0.000215888 9 1 0.000324897 0.000494651 -0.000446781 10 1 0.000003203 -0.000226413 -0.000162244 11 1 0.000086248 -0.000552372 0.000203341 12 1 0.000033459 -0.000023168 -0.000275572 13 1 0.000223945 0.000421742 -0.000354800 14 1 0.000247928 0.000120655 0.000039623 15 1 0.000217672 -0.000082589 0.000152951 16 1 0.000078122 -0.000557821 0.000191399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164251 RMS 0.000677128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001018823 RMS 0.000329884 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00585 0.01404 0.01648 0.01975 0.02021 Eigenvalues --- 0.04018 0.04087 0.05263 0.05360 0.06109 Eigenvalues --- 0.06266 0.06405 0.06467 0.06588 0.06735 Eigenvalues --- 0.07719 0.07875 0.08187 0.08273 0.08660 Eigenvalues --- 0.09793 0.10167 0.14993 0.15013 0.15879 Eigenvalues --- 0.17393 0.19201 0.28401 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34453 Eigenvalues --- 0.34603 0.36460 0.38566 0.38716 0.40584 Eigenvalues --- 0.42225 0.480431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21820 0.21820 0.21517 0.21517 0.21517 D40 D16 D37 D17 D33 1 0.21517 0.21215 0.21215 0.21077 0.21077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05334 0.00304 0.00000 0.00585 2 R2 0.00406 0.00000 0.00000 0.01404 3 R3 0.00297 0.00000 0.00044 0.01648 4 R4 -0.05334 -0.00304 0.00000 0.01975 5 R5 0.00000 0.00000 0.00019 0.02021 6 R6 0.58260 0.00000 0.00000 0.04018 7 R7 -0.00406 0.00000 0.00000 0.04087 8 R8 -0.00297 0.00000 0.00000 0.05263 9 R9 -0.05334 0.00304 0.00000 0.05360 10 R10 -0.00297 0.00000 0.00025 0.06109 11 R11 -0.00406 0.00000 0.00000 0.06266 12 R12 0.05334 -0.00304 0.00000 0.06405 13 R13 0.00000 0.00000 0.00006 0.06467 14 R14 0.00297 0.00000 0.00000 0.06588 15 R15 0.00406 0.00000 0.00000 0.06735 16 R16 -0.58260 0.00000 0.00022 0.07719 17 A1 -0.04366 -0.01100 0.00000 0.07875 18 A2 -0.01448 0.00945 0.00000 0.08187 19 A3 -0.02063 -0.00120 0.00000 0.08273 20 A4 0.00000 0.00000 0.00000 0.08660 21 A5 -0.00707 0.00433 0.00000 0.09793 22 A6 0.00707 -0.00433 -0.00007 0.10167 23 A7 -0.10980 -0.00897 0.00000 0.14993 24 A8 0.04366 0.01100 0.00000 0.15013 25 A9 0.01448 -0.00945 0.00000 0.15879 26 A10 -0.04277 -0.01017 0.00091 0.17393 27 A11 -0.00092 0.01359 0.00000 0.19201 28 A12 0.02063 0.00120 0.00174 0.28401 29 A13 -0.10980 0.00897 0.00000 0.34439 30 A14 -0.00092 -0.01359 0.00000 0.34439 31 A15 -0.04277 0.01017 0.00000 0.34439 32 A16 0.01448 0.00945 0.00000 0.34447 33 A17 0.04366 -0.01100 0.00000 0.34447 34 A18 0.02063 -0.00120 0.00000 0.34447 35 A19 0.00000 0.00000 -0.00008 0.34453 36 A20 0.00707 0.00433 0.00000 0.34603 37 A21 -0.00707 -0.00433 0.00062 0.36460 38 A22 -0.01448 -0.00945 0.00000 0.38566 39 A23 -0.04366 0.01100 -0.00122 0.38716 40 A24 -0.02063 0.00120 0.00000 0.40584 41 A25 0.10980 0.00897 0.00000 0.42225 42 A26 0.04277 0.01017 -0.00188 0.48043 43 A27 0.00092 -0.01359 0.000001000.00000 44 A28 0.10980 -0.00897 0.000001000.00000 45 A29 0.00092 0.01359 0.000001000.00000 46 A30 0.04277 -0.01017 0.000001000.00000 47 D1 0.16553 -0.08357 0.000001000.00000 48 D2 0.16413 -0.08271 0.000001000.00000 49 D3 -0.00576 -0.08964 0.000001000.00000 50 D4 -0.00716 -0.08878 0.000001000.00000 51 D5 0.05593 -0.09734 0.000001000.00000 52 D6 0.16553 -0.08357 0.000001000.00000 53 D7 -0.00576 -0.08964 0.000001000.00000 54 D8 0.05453 -0.09648 0.000001000.00000 55 D9 0.16413 -0.08271 0.000001000.00000 56 D10 -0.00716 -0.08878 0.000001000.00000 57 D11 0.00000 0.20335 0.000001000.00000 58 D12 -0.00347 0.21077 0.000001000.00000 59 D13 0.01237 0.20775 0.000001000.00000 60 D14 -0.01237 0.20775 0.000001000.00000 61 D15 -0.01583 0.21517 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 0.00347 0.21077 0.000001000.00000 64 D18 0.00000 0.21820 0.000001000.00000 65 D19 0.01583 0.21517 0.000001000.00000 66 D20 -0.05593 -0.09734 0.000001000.00000 67 D21 -0.05453 -0.09648 0.000001000.00000 68 D22 0.00576 -0.08964 0.000001000.00000 69 D23 0.00716 -0.08878 0.000001000.00000 70 D24 -0.16553 -0.08357 0.000001000.00000 71 D25 -0.16413 -0.08271 0.000001000.00000 72 D26 0.00576 -0.08964 0.000001000.00000 73 D27 -0.16553 -0.08357 0.000001000.00000 74 D28 0.00716 -0.08878 0.000001000.00000 75 D29 -0.16413 -0.08271 0.000001000.00000 76 D30 0.05593 -0.09734 0.000001000.00000 77 D31 0.05453 -0.09648 0.000001000.00000 78 D32 0.00000 0.20335 0.000001000.00000 79 D33 -0.00347 0.21077 0.000001000.00000 80 D34 0.01237 0.20775 0.000001000.00000 81 D35 -0.01237 0.20775 0.000001000.00000 82 D36 -0.01583 0.21517 0.000001000.00000 83 D37 0.00000 0.21215 0.000001000.00000 84 D38 0.00347 0.21077 0.000001000.00000 85 D39 0.00000 0.21820 0.000001000.00000 86 D40 0.01583 0.21517 0.000001000.00000 87 D41 -0.05593 -0.09734 0.000001000.00000 88 D42 -0.05453 -0.09648 0.000001000.00000 RFO step: Lambda0=5.847137177D-03 Lambda=-4.26793848D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262545 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 ClnCor: largest displacement from symmetrization is 5.51D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00051 0.00000 -0.00089 -0.00086 2.61042 R2 2.02924 0.00001 0.00000 0.00002 0.00002 2.02925 R3 2.02944 0.00017 0.00000 0.00068 0.00044 2.02988 R4 2.61128 -0.00051 0.00000 -0.00089 -0.00086 2.61042 R5 2.03457 -0.00039 0.00000 -0.00027 -0.00027 2.03429 R6 4.03767 0.00102 0.00000 0.00837 0.00834 4.04600 R7 2.02924 0.00001 0.00000 0.00002 0.00002 2.02925 R8 2.02944 0.00017 0.00000 0.00068 0.00044 2.02988 R9 2.61128 -0.00051 0.00000 -0.00089 -0.00086 2.61042 R10 2.02944 0.00017 0.00000 0.00068 0.00044 2.02988 R11 2.02924 0.00001 0.00000 0.00002 0.00002 2.02925 R12 2.61128 -0.00051 0.00000 -0.00089 -0.00086 2.61042 R13 2.03457 -0.00039 0.00000 -0.00027 -0.00027 2.03429 R14 2.02944 0.00017 0.00000 0.00068 0.00044 2.02988 R15 2.02924 0.00001 0.00000 0.00002 0.00002 2.02925 R16 4.03767 0.00102 0.00000 0.00837 0.00834 4.04600 A1 2.08998 -0.00016 0.00000 0.00007 0.00007 2.09005 A2 2.07349 0.00007 0.00000 0.00118 0.00132 2.07481 A3 2.00472 -0.00010 0.00000 -0.00108 -0.00129 2.00343 A4 2.11878 0.00077 0.00000 0.00200 0.00191 2.12069 A5 2.05415 -0.00044 0.00000 -0.00177 -0.00173 2.05242 A6 2.05415 -0.00044 0.00000 -0.00177 -0.00173 2.05242 A7 1.80208 0.00005 0.00000 -0.00089 -0.00089 1.80119 A8 2.08998 -0.00016 0.00000 0.00005 0.00007 2.09005 A9 2.07349 0.00007 0.00000 0.00119 0.00132 2.07481 A10 1.75700 0.00049 0.00000 0.00201 0.00204 1.75903 A11 1.59672 -0.00015 0.00000 -0.00151 -0.00143 1.59529 A12 2.00472 -0.00010 0.00000 -0.00108 -0.00129 2.00343 A13 1.80208 0.00005 0.00000 -0.00090 -0.00089 1.80119 A14 1.59672 -0.00015 0.00000 -0.00149 -0.00143 1.59529 A15 1.75700 0.00049 0.00000 0.00199 0.00204 1.75903 A16 2.07349 0.00007 0.00000 0.00118 0.00132 2.07481 A17 2.08998 -0.00016 0.00000 0.00007 0.00007 2.09005 A18 2.00472 -0.00010 0.00000 -0.00108 -0.00129 2.00343 A19 2.11878 0.00077 0.00000 0.00200 0.00191 2.12069 A20 2.05415 -0.00044 0.00000 -0.00177 -0.00173 2.05242 A21 2.05415 -0.00044 0.00000 -0.00177 -0.00173 2.05242 A22 2.07349 0.00007 0.00000 0.00119 0.00132 2.07481 A23 2.08998 -0.00016 0.00000 0.00005 0.00007 2.09005 A24 2.00472 -0.00010 0.00000 -0.00108 -0.00129 2.00343 A25 1.80208 0.00005 0.00000 -0.00090 -0.00089 1.80119 A26 1.75700 0.00049 0.00000 0.00199 0.00204 1.75903 A27 1.59672 -0.00015 0.00000 -0.00149 -0.00143 1.59529 A28 1.80208 0.00005 0.00000 -0.00089 -0.00089 1.80119 A29 1.59672 -0.00015 0.00000 -0.00151 -0.00143 1.59529 A30 1.75700 0.00049 0.00000 0.00201 0.00204 1.75903 D1 3.07001 0.00005 0.00000 0.00272 0.00276 3.07277 D2 0.29021 0.00051 0.00000 0.00789 0.00790 0.29811 D3 -0.59361 -0.00040 0.00000 0.00276 0.00262 -0.59099 D4 2.90978 0.00006 0.00000 0.00794 0.00776 2.91754 D5 -1.13775 0.00052 0.00000 -0.00071 -0.00082 -1.13857 D6 -3.07001 -0.00005 0.00000 -0.00261 -0.00276 -3.07277 D7 0.59361 0.00040 0.00000 -0.00264 -0.00262 0.59099 D8 1.64205 0.00006 0.00000 -0.00589 -0.00596 1.63609 D9 -0.29021 -0.00051 0.00000 -0.00778 -0.00790 -0.29811 D10 -2.90978 -0.00006 0.00000 -0.00782 -0.00776 -2.91754 D11 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D12 2.09583 0.00004 0.00000 0.00051 0.00082 2.09665 D13 -2.16890 -0.00004 0.00000 -0.00068 -0.00058 -2.16947 D14 2.16890 0.00004 0.00000 0.00040 0.00058 2.16947 D15 -2.01846 0.00008 0.00000 0.00105 0.00139 -2.01706 D16 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D17 -2.09583 -0.00004 0.00000 -0.00080 -0.00082 -2.09665 D18 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D19 2.01846 -0.00008 0.00000 -0.00134 -0.00139 2.01706 D20 1.13775 -0.00052 0.00000 0.00084 0.00082 1.13857 D21 -1.64205 -0.00006 0.00000 0.00602 0.00596 -1.63609 D22 -0.59361 -0.00040 0.00000 0.00276 0.00262 -0.59099 D23 2.90978 0.00006 0.00000 0.00794 0.00776 2.91754 D24 3.07001 0.00005 0.00000 0.00272 0.00276 3.07277 D25 0.29021 0.00051 0.00000 0.00789 0.00790 0.29811 D26 0.59361 0.00040 0.00000 -0.00264 -0.00262 0.59099 D27 -3.07001 -0.00005 0.00000 -0.00261 -0.00276 -3.07277 D28 -2.90978 -0.00006 0.00000 -0.00782 -0.00776 -2.91754 D29 -0.29021 -0.00051 0.00000 -0.00778 -0.00790 -0.29811 D30 1.13775 -0.00052 0.00000 0.00084 0.00082 1.13857 D31 -1.64205 -0.00006 0.00000 0.00602 0.00596 -1.63609 D32 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D33 -2.09583 -0.00004 0.00000 -0.00080 -0.00082 -2.09665 D34 2.16890 0.00004 0.00000 0.00040 0.00058 2.16947 D35 -2.16890 -0.00004 0.00000 -0.00068 -0.00058 -2.16947 D36 2.01846 -0.00008 0.00000 -0.00134 -0.00139 2.01706 D37 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D38 2.09583 0.00004 0.00000 0.00051 0.00082 2.09665 D39 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D40 -2.01846 0.00008 0.00000 0.00105 0.00139 -2.01706 D41 -1.13775 0.00052 0.00000 -0.00071 -0.00082 -1.13857 D42 1.64205 0.00006 0.00000 -0.00589 -0.00596 1.63609 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.008939 0.001800 NO RMS Displacement 0.002642 0.001200 NO Predicted change in Energy=-2.129092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084299 -0.567887 0.220013 2 6 0 0.089330 0.341927 1.244848 3 6 0 1.184492 0.282970 2.084695 4 6 0 0.908437 -1.571417 3.118692 5 6 0 -0.268070 -2.058895 2.583535 6 6 0 -0.360354 -2.422275 1.254010 7 1 0 -0.976989 -0.535292 -0.375943 8 1 0 -0.780945 0.869011 1.596503 9 1 0 -1.183337 -1.834043 3.103712 10 1 0 0.499387 -2.849366 0.772068 11 1 0 -1.304861 -2.737757 0.852140 12 1 0 0.782226 -0.949404 -0.287341 13 1 0 1.259602 0.964577 2.911069 14 1 0 2.125794 -0.048401 1.687237 15 1 0 1.842955 -1.948363 2.746646 16 1 0 0.931730 -1.237888 4.139152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381376 0.000000 3 C 2.410567 1.381376 0.000000 4 C 3.224119 2.800556 2.141053 0.000000 5 C 2.800556 2.771961 2.800556 1.381376 0.000000 6 C 2.141053 2.800556 3.224119 2.410567 1.381376 7 H 1.073835 2.129206 3.375840 4.103762 3.403299 8 H 2.108250 1.076502 2.108250 3.335679 3.132077 9 H 3.335679 3.132077 3.335679 2.108250 1.076502 10 H 2.418801 3.252080 3.464664 2.703169 2.120200 11 H 2.568597 3.403299 4.103762 3.375840 2.129206 12 H 1.074165 2.120200 2.703169 3.464664 3.252080 13 H 3.375840 2.129206 1.073835 2.568597 3.403299 14 H 2.703169 2.120200 1.074165 2.418801 3.252080 15 H 3.464664 3.252080 2.418801 1.074165 2.120200 16 H 4.103762 3.403299 2.568597 1.073835 2.129206 6 7 8 9 10 6 C 0.000000 7 H 2.568597 0.000000 8 H 3.335679 2.429207 0.000000 9 H 2.108250 3.719857 3.120913 0.000000 10 H 1.074165 2.975324 4.018118 3.049427 0.000000 11 H 1.073835 2.542939 3.719857 2.429207 1.809469 12 H 2.418801 1.809469 3.049427 4.018118 2.193673 13 H 4.103762 4.249282 2.429207 3.719857 4.438402 14 H 3.464664 3.757797 3.049427 4.018118 3.365730 15 H 2.703169 4.438402 4.018118 3.049427 2.552634 16 H 3.375840 4.952064 3.719857 2.429207 3.757797 11 12 13 14 15 11 H 0.000000 12 H 2.975324 0.000000 13 H 4.952064 3.757797 0.000000 14 H 4.438402 2.552634 1.809469 0.000000 15 H 3.757797 3.365730 2.975324 2.193673 0.000000 16 H 4.249282 4.438402 2.542939 2.975324 1.809469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205283 1.070527 0.179575 2 6 0 0.000000 1.385980 -0.417065 3 6 0 -1.205283 1.070527 0.179575 4 6 0 -1.205283 -1.070527 0.179575 5 6 0 0.000000 -1.385980 -0.417065 6 6 0 1.205283 -1.070527 0.179575 7 1 0 2.124641 1.271470 -0.337654 8 1 0 0.000000 1.560457 -1.479334 9 1 0 0.000000 -1.560457 -1.479334 10 1 0 1.276317 -1.096837 1.251065 11 1 0 2.124641 -1.271470 -0.337654 12 1 0 1.276317 1.096837 1.251065 13 1 0 -2.124641 1.271470 -0.337654 14 1 0 -1.276317 1.096837 1.251065 15 1 0 -1.276317 -1.096837 1.251065 16 1 0 -2.124641 -1.271470 -0.337654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369552 3.7635052 2.3851948 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.9226875446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602778888 A.U. after 8 cycles Convg = 0.7374D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000602703 -0.000126424 0.000549977 2 6 0.001065691 0.000649517 -0.001021507 3 6 -0.000669631 -0.000171306 0.000451616 4 6 -0.000552865 0.000613062 0.000014256 5 6 0.000757981 -0.001417511 0.000131057 6 6 -0.000485937 0.000657944 0.000112617 7 1 0.000098249 0.000254477 -0.000153236 8 1 0.000142331 -0.000226629 0.000006564 9 1 0.000189032 0.000087084 -0.000168360 10 1 -0.000059168 -0.000177319 0.000053574 11 1 0.000019064 -0.000277446 0.000143362 12 1 -0.000010926 0.000146744 -0.000127122 13 1 0.000074036 0.000238240 -0.000188820 14 1 0.000044118 0.000183657 -0.000046226 15 1 -0.000004124 -0.000140406 0.000134470 16 1 -0.000005149 -0.000293684 0.000107777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417511 RMS 0.000423652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000547434 RMS 0.000204890 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01406 0.01728 0.01979 0.03125 Eigenvalues --- 0.04017 0.04076 0.05258 0.05361 0.05878 Eigenvalues --- 0.06272 0.06407 0.06480 0.06580 0.06735 Eigenvalues --- 0.07616 0.07865 0.08181 0.08272 0.08666 Eigenvalues --- 0.09788 0.10152 0.14972 0.14993 0.15586 Eigenvalues --- 0.15862 0.19206 0.24679 0.34439 0.34439 Eigenvalues --- 0.34439 0.34447 0.34447 0.34447 0.34450 Eigenvalues --- 0.34603 0.36293 0.37061 0.38572 0.40590 Eigenvalues --- 0.42229 0.467041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D15 1 0.21826 0.21826 0.21520 0.21520 0.21520 D40 D37 D16 D17 D33 1 0.21520 0.21215 0.21215 0.21084 0.21084 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05334 0.00304 0.00000 0.00584 2 R2 0.00406 0.00000 0.00000 0.01406 3 R3 0.00297 0.00000 0.00012 0.01728 4 R4 -0.05334 -0.00304 0.00000 0.01979 5 R5 0.00000 0.00000 0.00021 0.03125 6 R6 0.58263 0.00000 0.00000 0.04017 7 R7 -0.00406 0.00000 0.00000 0.04076 8 R8 -0.00297 0.00000 0.00000 0.05258 9 R9 -0.05334 0.00304 0.00000 0.05361 10 R10 -0.00297 0.00000 0.00025 0.05878 11 R11 -0.00406 0.00000 0.00000 0.06272 12 R12 0.05334 -0.00304 0.00000 0.06407 13 R13 0.00000 0.00000 -0.00008 0.06480 14 R14 0.00297 0.00000 0.00000 0.06580 15 R15 0.00406 0.00000 0.00000 0.06735 16 R16 -0.58263 0.00000 -0.00021 0.07616 17 A1 -0.04377 -0.01098 0.00000 0.07865 18 A2 -0.01436 0.00946 0.00000 0.08181 19 A3 -0.02057 -0.00119 0.00000 0.08272 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.00700 0.00438 0.00000 0.09788 22 A6 0.00700 -0.00438 -0.00005 0.10152 23 A7 -0.10983 -0.00892 0.00000 0.14972 24 A8 0.04377 0.01098 0.00000 0.14993 25 A9 0.01436 -0.00946 0.00105 0.15586 26 A10 -0.04279 -0.01017 0.00000 0.15862 27 A11 -0.00076 0.01361 0.00000 0.19206 28 A12 0.02057 0.00119 0.00123 0.24679 29 A13 -0.10983 0.00892 0.00000 0.34439 30 A14 -0.00076 -0.01361 0.00000 0.34439 31 A15 -0.04279 0.01017 0.00000 0.34439 32 A16 0.01436 0.00946 0.00000 0.34447 33 A17 0.04377 -0.01098 0.00000 0.34447 34 A18 0.02057 -0.00119 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34450 36 A20 0.00700 0.00438 0.00000 0.34603 37 A21 -0.00700 -0.00438 -0.00051 0.36293 38 A22 -0.01436 -0.00946 -0.00050 0.37061 39 A23 -0.04377 0.01098 0.00000 0.38572 40 A24 -0.02057 0.00119 0.00000 0.40590 41 A25 0.10983 0.00892 0.00000 0.42229 42 A26 0.04279 0.01017 -0.00063 0.46704 43 A27 0.00076 -0.01361 0.000001000.00000 44 A28 0.10983 -0.00892 0.000001000.00000 45 A29 0.00076 0.01361 0.000001000.00000 46 A30 0.04279 -0.01017 0.000001000.00000 47 D1 0.16551 -0.08353 0.000001000.00000 48 D2 0.16411 -0.08265 0.000001000.00000 49 D3 -0.00585 -0.08953 0.000001000.00000 50 D4 -0.00725 -0.08865 0.000001000.00000 51 D5 0.05584 -0.09729 0.000001000.00000 52 D6 0.16551 -0.08353 0.000001000.00000 53 D7 -0.00585 -0.08953 0.000001000.00000 54 D8 0.05444 -0.09641 0.000001000.00000 55 D9 0.16411 -0.08265 0.000001000.00000 56 D10 -0.00725 -0.08865 0.000001000.00000 57 D11 0.00000 0.20342 0.000001000.00000 58 D12 -0.00334 0.21084 0.000001000.00000 59 D13 0.01251 0.20778 0.000001000.00000 60 D14 -0.01251 0.20778 0.000001000.00000 61 D15 -0.01585 0.21520 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 0.00334 0.21084 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01585 0.21520 0.000001000.00000 66 D20 -0.05584 -0.09729 0.000001000.00000 67 D21 -0.05444 -0.09641 0.000001000.00000 68 D22 0.00585 -0.08953 0.000001000.00000 69 D23 0.00725 -0.08865 0.000001000.00000 70 D24 -0.16551 -0.08353 0.000001000.00000 71 D25 -0.16411 -0.08265 0.000001000.00000 72 D26 0.00585 -0.08953 0.000001000.00000 73 D27 -0.16551 -0.08353 0.000001000.00000 74 D28 0.00725 -0.08865 0.000001000.00000 75 D29 -0.16411 -0.08265 0.000001000.00000 76 D30 0.05584 -0.09729 0.000001000.00000 77 D31 0.05444 -0.09641 0.000001000.00000 78 D32 0.00000 0.20342 0.000001000.00000 79 D33 -0.00334 0.21084 0.000001000.00000 80 D34 0.01251 0.20778 0.000001000.00000 81 D35 -0.01251 0.20778 0.000001000.00000 82 D36 -0.01585 0.21520 0.000001000.00000 83 D37 0.00000 0.21215 0.000001000.00000 84 D38 0.00334 0.21084 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01585 0.21520 0.000001000.00000 87 D41 -0.05584 -0.09729 0.000001000.00000 88 D42 -0.05444 -0.09641 0.000001000.00000 RFO step: Lambda0=5.841685926D-03 Lambda=-1.95288066D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194573 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 ClnCor: largest displacement from symmetrization is 2.14D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 -0.00019 0.00000 -0.00016 -0.00028 2.61014 R2 2.02925 0.00001 0.00000 0.00005 0.00005 2.02930 R3 2.02988 0.00000 0.00000 -0.00001 0.00092 2.03079 R4 2.61042 -0.00019 0.00000 -0.00018 -0.00028 2.61014 R5 2.03429 -0.00022 0.00000 -0.00005 -0.00005 2.03424 R6 4.04600 0.00055 0.00000 0.00490 0.00503 4.05103 R7 2.02925 0.00001 0.00000 0.00005 0.00005 2.02930 R8 2.02988 0.00000 0.00000 -0.00001 0.00092 2.03079 R9 2.61042 -0.00019 0.00000 -0.00016 -0.00028 2.61014 R10 2.02988 0.00000 0.00000 -0.00001 0.00092 2.03079 R11 2.02925 0.00001 0.00000 0.00005 0.00005 2.02930 R12 2.61042 -0.00019 0.00000 -0.00018 -0.00028 2.61014 R13 2.03429 -0.00022 0.00000 -0.00005 -0.00005 2.03424 R14 2.02988 0.00000 0.00000 -0.00001 0.00092 2.03079 R15 2.02925 0.00001 0.00000 0.00005 0.00005 2.02930 R16 4.04600 0.00055 0.00000 0.00490 0.00503 4.05103 A1 2.09005 -0.00011 0.00000 -0.00023 -0.00026 2.08979 A2 2.07481 -0.00002 0.00000 0.00023 -0.00033 2.07449 A3 2.00343 -0.00003 0.00000 -0.00066 0.00015 2.00359 A4 2.12069 0.00052 0.00000 0.00193 0.00228 2.12297 A5 2.05242 -0.00030 0.00000 -0.00136 -0.00156 2.05086 A6 2.05242 -0.00030 0.00000 -0.00139 -0.00156 2.05086 A7 1.80119 0.00005 0.00000 0.00038 0.00039 1.80158 A8 2.09005 -0.00011 0.00000 -0.00017 -0.00026 2.08979 A9 2.07481 -0.00002 0.00000 0.00018 -0.00033 2.07449 A10 1.75903 0.00032 0.00000 0.00216 0.00205 1.76108 A11 1.59529 -0.00007 0.00000 -0.00136 -0.00166 1.59364 A12 2.00343 -0.00003 0.00000 -0.00065 0.00015 2.00359 A13 1.80119 0.00005 0.00000 0.00043 0.00039 1.80158 A14 1.59529 -0.00007 0.00000 -0.00143 -0.00166 1.59364 A15 1.75903 0.00032 0.00000 0.00222 0.00205 1.76108 A16 2.07481 -0.00002 0.00000 0.00023 -0.00033 2.07449 A17 2.09005 -0.00011 0.00000 -0.00023 -0.00026 2.08979 A18 2.00343 -0.00003 0.00000 -0.00066 0.00015 2.00359 A19 2.12069 0.00052 0.00000 0.00193 0.00228 2.12297 A20 2.05242 -0.00030 0.00000 -0.00136 -0.00156 2.05086 A21 2.05242 -0.00030 0.00000 -0.00139 -0.00156 2.05086 A22 2.07481 -0.00002 0.00000 0.00018 -0.00033 2.07449 A23 2.09005 -0.00011 0.00000 -0.00017 -0.00026 2.08979 A24 2.00343 -0.00003 0.00000 -0.00065 0.00015 2.00359 A25 1.80119 0.00005 0.00000 0.00043 0.00039 1.80158 A26 1.75903 0.00032 0.00000 0.00222 0.00205 1.76108 A27 1.59529 -0.00007 0.00000 -0.00143 -0.00166 1.59364 A28 1.80119 0.00005 0.00000 0.00038 0.00039 1.80158 A29 1.59529 -0.00007 0.00000 -0.00136 -0.00166 1.59364 A30 1.75903 0.00032 0.00000 0.00216 0.00205 1.76108 D1 3.07277 -0.00001 0.00000 0.00080 0.00065 3.07342 D2 0.29811 0.00027 0.00000 0.00363 0.00359 0.30170 D3 -0.59099 -0.00034 0.00000 -0.00078 -0.00021 -0.59120 D4 2.91754 -0.00006 0.00000 0.00204 0.00273 2.92026 D5 -1.13857 0.00040 0.00000 0.00163 0.00205 -1.13652 D6 -3.07277 0.00001 0.00000 -0.00124 -0.00065 -3.07342 D7 0.59099 0.00034 0.00000 0.00031 0.00021 0.59120 D8 1.63609 0.00012 0.00000 -0.00119 -0.00089 1.63520 D9 -0.29811 -0.00027 0.00000 -0.00406 -0.00359 -0.30170 D10 -2.91754 0.00006 0.00000 -0.00251 -0.00273 -2.92026 D11 0.00000 0.00000 0.00000 0.00053 0.00000 0.00000 D12 2.09665 -0.00003 0.00000 0.00044 -0.00075 2.09590 D13 -2.16947 -0.00003 0.00000 -0.00030 -0.00072 -2.17019 D14 2.16947 0.00003 0.00000 0.00139 0.00072 2.17019 D15 -2.01706 0.00000 0.00000 0.00129 -0.00003 -2.01709 D16 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D17 -2.09665 0.00003 0.00000 0.00067 0.00075 -2.09590 D18 0.00000 0.00000 0.00000 0.00057 0.00000 0.00000 D19 2.01706 0.00000 0.00000 -0.00016 0.00003 2.01709 D20 1.13857 -0.00040 0.00000 -0.00214 -0.00205 1.13652 D21 -1.63609 -0.00012 0.00000 0.00068 0.00089 -1.63520 D22 -0.59099 -0.00034 0.00000 -0.00078 -0.00021 -0.59120 D23 2.91754 -0.00006 0.00000 0.00204 0.00273 2.92026 D24 3.07277 -0.00001 0.00000 0.00080 0.00065 3.07342 D25 0.29811 0.00027 0.00000 0.00363 0.00359 0.30170 D26 0.59099 0.00034 0.00000 0.00031 0.00021 0.59120 D27 -3.07277 0.00001 0.00000 -0.00124 -0.00065 -3.07342 D28 -2.91754 0.00006 0.00000 -0.00251 -0.00273 -2.92026 D29 -0.29811 -0.00027 0.00000 -0.00406 -0.00359 -0.30170 D30 1.13857 -0.00040 0.00000 -0.00214 -0.00205 1.13652 D31 -1.63609 -0.00012 0.00000 0.00068 0.00089 -1.63520 D32 0.00000 0.00000 0.00000 0.00053 0.00000 0.00000 D33 -2.09665 0.00003 0.00000 0.00067 0.00075 -2.09590 D34 2.16947 0.00003 0.00000 0.00139 0.00072 2.17019 D35 -2.16947 -0.00003 0.00000 -0.00030 -0.00072 -2.17019 D36 2.01706 0.00000 0.00000 -0.00016 0.00003 2.01709 D37 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D38 2.09665 -0.00003 0.00000 0.00044 -0.00075 2.09590 D39 0.00000 0.00000 0.00000 0.00057 0.00000 0.00000 D40 -2.01706 0.00000 0.00000 0.00129 -0.00003 -2.01709 D41 -1.13857 0.00040 0.00000 0.00163 0.00205 -1.13652 D42 1.63609 0.00012 0.00000 -0.00119 -0.00089 1.63520 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.006509 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy=-8.759449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084953 -0.566755 0.219116 2 6 0 0.090668 0.343039 1.243431 3 6 0 1.184511 0.284553 2.084785 4 6 0 0.908113 -1.572137 3.120067 5 6 0 -0.267201 -2.060936 2.583875 6 6 0 -0.361351 -2.423446 1.254397 7 1 0 -0.977401 -0.531848 -0.377116 8 1 0 -0.779834 0.869357 1.595589 9 1 0 -1.182454 -1.835229 3.103653 10 1 0 0.498587 -2.849462 0.770778 11 1 0 -1.306175 -2.740369 0.854345 12 1 0 0.781314 -0.950257 -0.288209 13 1 0 1.259093 0.967957 2.909754 14 1 0 2.126411 -0.048228 1.688615 15 1 0 1.843684 -1.947434 2.747603 16 1 0 0.930320 -1.240565 4.141214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381227 0.000000 3 C 2.411843 1.381227 0.000000 4 C 3.226839 2.803191 2.143713 0.000000 5 C 2.803191 2.775601 2.803191 1.381227 0.000000 6 C 2.143713 2.803191 3.226839 2.411843 1.381227 7 H 1.073860 2.128937 3.376586 4.107025 3.407340 8 H 2.107120 1.076476 2.107120 3.336778 3.134664 9 H 3.336778 3.134664 3.336778 2.107120 1.076476 10 H 2.419835 3.252978 3.466866 2.705259 2.120266 11 H 2.572838 3.407340 4.107025 3.376586 2.128937 12 H 1.074649 2.120266 2.705259 3.466866 3.252978 13 H 3.376586 2.128937 1.073860 2.572838 3.407340 14 H 2.705259 2.120266 1.074649 2.419835 3.252978 15 H 3.466866 3.252978 2.419835 1.074649 2.120266 16 H 4.107025 3.407340 2.572838 1.073860 2.128937 6 7 8 9 10 6 C 0.000000 7 H 2.572838 0.000000 8 H 3.336778 2.427750 0.000000 9 H 2.107120 3.722445 3.122681 0.000000 10 H 1.074649 2.977842 4.017996 3.049077 0.000000 11 H 1.073860 2.549932 3.722445 2.427750 1.809986 12 H 2.419835 1.809986 3.049077 4.017996 2.192800 13 H 4.107025 4.249098 2.427750 3.722445 4.441427 14 H 3.466866 3.759626 3.049077 4.017996 3.367365 15 H 2.705259 4.441427 4.017996 3.049077 2.555539 16 H 3.376586 4.955500 3.722445 2.427750 3.759626 11 12 13 14 15 11 H 0.000000 12 H 2.977842 0.000000 13 H 4.955500 3.759626 0.000000 14 H 4.441427 2.555539 1.809986 0.000000 15 H 3.759626 3.367365 2.977842 2.192800 0.000000 16 H 4.249098 4.441427 2.549932 2.977842 1.809986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205921 1.071856 0.179006 2 6 0 0.000000 1.387801 -0.415739 3 6 0 -1.205921 1.071856 0.179006 4 6 0 -1.205921 -1.071856 0.179006 5 6 0 0.000000 -1.387801 -0.415739 6 6 0 1.205921 -1.071856 0.179006 7 1 0 2.124549 1.274966 -0.338725 8 1 0 0.000000 1.561341 -1.478134 9 1 0 0.000000 -1.561341 -1.478134 10 1 0 1.277769 -1.096400 1.250970 11 1 0 2.124549 -1.274966 -0.338725 12 1 0 1.277769 1.096400 1.250970 13 1 0 -2.124549 1.274966 -0.338725 14 1 0 -1.277769 1.096400 1.250970 15 1 0 -1.277769 -1.096400 1.250970 16 1 0 -2.124549 -1.274966 -0.338725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350911 3.7563983 2.3808939 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8207558146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602791101 A.U. after 8 cycles Convg = 0.3161D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000028871 -0.000436091 0.000322211 2 6 0.000406935 0.000380625 -0.000450572 3 6 -0.000087466 -0.000514107 0.000151236 4 6 0.000049098 0.000403256 -0.000360281 5 6 0.000252284 -0.000658238 0.000128693 6 6 0.000165435 0.000481272 -0.000189307 7 1 0.000081702 0.000114346 -0.000071582 8 1 0.000122654 -0.000003575 -0.000081826 9 1 0.000109184 -0.000094057 -0.000031374 10 1 -0.000384722 -0.000083715 0.000183515 11 1 0.000044533 -0.000135336 0.000067639 12 1 -0.000330379 0.000281327 -0.000020031 13 1 0.000052235 0.000094585 -0.000114888 14 1 -0.000235544 0.000344924 0.000119344 15 1 -0.000289886 -0.000020118 0.000322890 16 1 0.000015066 -0.000155097 0.000024333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658238 RMS 0.000254299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000357255 RMS 0.000126514 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01406 0.01747 0.01981 0.03376 Eigenvalues --- 0.04014 0.04067 0.05255 0.05364 0.05774 Eigenvalues --- 0.06279 0.06410 0.06483 0.06580 0.06735 Eigenvalues --- 0.07571 0.07857 0.08178 0.08275 0.08676 Eigenvalues --- 0.09794 0.09922 0.10716 0.14963 0.14984 Eigenvalues --- 0.15864 0.19223 0.21953 0.34439 0.34439 Eigenvalues --- 0.34439 0.34440 0.34447 0.34447 0.34447 Eigenvalues --- 0.34603 0.35627 0.36975 0.38581 0.40602 Eigenvalues --- 0.42229 0.458821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21829 0.21829 0.21521 0.21521 0.21521 D40 D16 D37 D17 D33 1 0.21521 0.21213 0.21213 0.21090 0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05333 0.00302 0.00000 0.00584 2 R2 0.00406 0.00000 0.00000 0.01406 3 R3 0.00297 0.00000 0.00021 0.01747 4 R4 -0.05333 -0.00302 0.00000 0.01981 5 R5 0.00000 0.00000 -0.00033 0.03376 6 R6 0.58273 0.00000 0.00000 0.04014 7 R7 -0.00406 0.00000 0.00000 0.04067 8 R8 -0.00297 0.00000 0.00000 0.05255 9 R9 -0.05333 0.00302 0.00000 0.05364 10 R10 -0.00297 0.00000 0.00030 0.05774 11 R11 -0.00406 0.00000 0.00000 0.06279 12 R12 0.05333 -0.00302 0.00000 0.06410 13 R13 0.00000 0.00000 0.00004 0.06483 14 R14 0.00297 0.00000 0.00000 0.06580 15 R15 0.00406 0.00000 0.00000 0.06735 16 R16 -0.58273 0.00000 -0.00022 0.07571 17 A1 -0.04399 -0.01093 0.00000 0.07857 18 A2 -0.01430 0.00944 0.00000 0.08178 19 A3 -0.02059 -0.00119 0.00000 0.08275 20 A4 0.00000 0.00000 0.00000 0.08676 21 A5 -0.00692 0.00440 0.00000 0.09794 22 A6 0.00692 -0.00440 -0.00036 0.09922 23 A7 -0.10987 -0.00886 0.00052 0.10716 24 A8 0.04399 0.01093 0.00000 0.14963 25 A9 0.01430 -0.00944 0.00000 0.14984 26 A10 -0.04288 -0.01016 0.00000 0.15864 27 A11 -0.00069 0.01360 0.00000 0.19223 28 A12 0.02059 0.00119 0.00025 0.21953 29 A13 -0.10987 0.00886 0.00000 0.34439 30 A14 -0.00069 -0.01360 0.00000 0.34439 31 A15 -0.04288 0.01016 0.00000 0.34439 32 A16 0.01430 0.00944 0.00006 0.34440 33 A17 0.04399 -0.01093 0.00000 0.34447 34 A18 0.02059 -0.00119 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00692 0.00440 0.00000 0.34603 37 A21 -0.00692 -0.00440 -0.00018 0.35627 38 A22 -0.01430 -0.00944 -0.00078 0.36975 39 A23 -0.04399 0.01093 0.00000 0.38581 40 A24 -0.02059 0.00119 0.00000 0.40602 41 A25 0.10987 0.00886 0.00000 0.42229 42 A26 0.04288 0.01016 -0.00008 0.45882 43 A27 0.00069 -0.01360 0.000001000.00000 44 A28 0.10987 -0.00886 0.000001000.00000 45 A29 0.00069 0.01360 0.000001000.00000 46 A30 0.04288 -0.01016 0.000001000.00000 47 D1 0.16542 -0.08352 0.000001000.00000 48 D2 0.16402 -0.08263 0.000001000.00000 49 D3 -0.00589 -0.08943 0.000001000.00000 50 D4 -0.00729 -0.08855 0.000001000.00000 51 D5 0.05566 -0.09724 0.000001000.00000 52 D6 0.16542 -0.08352 0.000001000.00000 53 D7 -0.00589 -0.08943 0.000001000.00000 54 D8 0.05426 -0.09635 0.000001000.00000 55 D9 0.16402 -0.08263 0.000001000.00000 56 D10 -0.00729 -0.08855 0.000001000.00000 57 D11 0.00000 0.20351 0.000001000.00000 58 D12 -0.00319 0.21090 0.000001000.00000 59 D13 0.01273 0.20782 0.000001000.00000 60 D14 -0.01273 0.20782 0.000001000.00000 61 D15 -0.01591 0.21521 0.000001000.00000 62 D16 0.00000 0.21213 0.000001000.00000 63 D17 0.00319 0.21090 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01591 0.21521 0.000001000.00000 66 D20 -0.05566 -0.09724 0.000001000.00000 67 D21 -0.05426 -0.09635 0.000001000.00000 68 D22 0.00589 -0.08943 0.000001000.00000 69 D23 0.00729 -0.08855 0.000001000.00000 70 D24 -0.16542 -0.08352 0.000001000.00000 71 D25 -0.16402 -0.08263 0.000001000.00000 72 D26 0.00589 -0.08943 0.000001000.00000 73 D27 -0.16542 -0.08352 0.000001000.00000 74 D28 0.00729 -0.08855 0.000001000.00000 75 D29 -0.16402 -0.08263 0.000001000.00000 76 D30 0.05566 -0.09724 0.000001000.00000 77 D31 0.05426 -0.09635 0.000001000.00000 78 D32 0.00000 0.20351 0.000001000.00000 79 D33 -0.00319 0.21090 0.000001000.00000 80 D34 0.01273 0.20782 0.000001000.00000 81 D35 -0.01273 0.20782 0.000001000.00000 82 D36 -0.01591 0.21521 0.000001000.00000 83 D37 0.00000 0.21213 0.000001000.00000 84 D38 0.00319 0.21090 0.000001000.00000 85 D39 0.00000 0.21829 0.000001000.00000 86 D40 0.01591 0.21521 0.000001000.00000 87 D41 -0.05566 -0.09724 0.000001000.00000 88 D42 -0.05426 -0.09635 0.000001000.00000 RFO step: Lambda0=5.835473383D-03 Lambda=-1.38363147D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164086 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 5.48D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61014 -0.00008 0.00000 0.00031 0.00001 2.61015 R2 2.02930 -0.00002 0.00000 0.00004 0.00004 2.02934 R3 2.03079 -0.00036 0.00000 -0.00090 0.00146 2.03225 R4 2.61014 -0.00008 0.00000 0.00027 0.00001 2.61015 R5 2.03424 -0.00013 0.00000 0.00001 0.00001 2.03425 R6 4.05103 0.00015 0.00000 -0.00295 -0.00264 4.04839 R7 2.02930 -0.00002 0.00000 0.00004 0.00004 2.02934 R8 2.03079 -0.00036 0.00000 -0.00090 0.00146 2.03225 R9 2.61014 -0.00008 0.00000 0.00031 0.00001 2.61015 R10 2.03079 -0.00036 0.00000 -0.00090 0.00146 2.03225 R11 2.02930 -0.00002 0.00000 0.00004 0.00004 2.02934 R12 2.61014 -0.00008 0.00000 0.00027 0.00001 2.61015 R13 2.03424 -0.00013 0.00000 0.00001 0.00001 2.03425 R14 2.03079 -0.00036 0.00000 -0.00090 0.00146 2.03225 R15 2.02930 -0.00002 0.00000 0.00004 0.00004 2.02934 R16 4.05103 0.00015 0.00000 -0.00295 -0.00264 4.04839 A1 2.08979 -0.00007 0.00000 -0.00079 -0.00086 2.08894 A2 2.07449 0.00001 0.00000 0.00017 -0.00125 2.07324 A3 2.00359 -0.00005 0.00000 -0.00173 0.00034 2.00393 A4 2.12297 0.00018 0.00000 0.00017 0.00104 2.12401 A5 2.05086 -0.00011 0.00000 -0.00063 -0.00113 2.04973 A6 2.05086 -0.00011 0.00000 -0.00069 -0.00113 2.04973 A7 1.80158 0.00004 0.00000 0.00164 0.00166 1.80324 A8 2.08979 -0.00007 0.00000 -0.00064 -0.00086 2.08894 A9 2.07449 0.00001 0.00000 0.00004 -0.00125 2.07324 A10 1.76108 0.00015 0.00000 0.00225 0.00196 1.76305 A11 1.59364 0.00002 0.00000 0.00060 -0.00016 1.59348 A12 2.00359 -0.00005 0.00000 -0.00172 0.00034 2.00393 A13 1.80158 0.00004 0.00000 0.00176 0.00166 1.80324 A14 1.59364 0.00002 0.00000 0.00042 -0.00016 1.59348 A15 1.76108 0.00015 0.00000 0.00239 0.00196 1.76305 A16 2.07449 0.00001 0.00000 0.00017 -0.00125 2.07324 A17 2.08979 -0.00007 0.00000 -0.00079 -0.00086 2.08894 A18 2.00359 -0.00005 0.00000 -0.00173 0.00034 2.00393 A19 2.12297 0.00018 0.00000 0.00017 0.00104 2.12401 A20 2.05086 -0.00011 0.00000 -0.00063 -0.00113 2.04973 A21 2.05086 -0.00011 0.00000 -0.00069 -0.00113 2.04973 A22 2.07449 0.00001 0.00000 0.00004 -0.00125 2.07324 A23 2.08979 -0.00007 0.00000 -0.00064 -0.00086 2.08894 A24 2.00359 -0.00005 0.00000 -0.00172 0.00034 2.00393 A25 1.80158 0.00004 0.00000 0.00176 0.00166 1.80324 A26 1.76108 0.00015 0.00000 0.00239 0.00196 1.76305 A27 1.59364 0.00002 0.00000 0.00042 -0.00016 1.59348 A28 1.80158 0.00004 0.00000 0.00164 0.00166 1.80324 A29 1.59364 0.00002 0.00000 0.00060 -0.00016 1.59348 A30 1.76108 0.00015 0.00000 0.00225 0.00196 1.76305 D1 3.07342 0.00000 0.00000 -0.00044 -0.00083 3.07259 D2 0.30170 0.00012 0.00000 0.00321 0.00311 0.30481 D3 -0.59120 -0.00025 0.00000 -0.00588 -0.00442 -0.59562 D4 2.92026 -0.00013 0.00000 -0.00223 -0.00049 2.91978 D5 -1.13652 0.00019 0.00000 0.00298 0.00404 -1.13249 D6 -3.07342 0.00000 0.00000 -0.00068 0.00083 -3.07259 D7 0.59120 0.00025 0.00000 0.00468 0.00442 0.59562 D8 1.63520 0.00007 0.00000 -0.00066 0.00010 1.63530 D9 -0.30170 -0.00012 0.00000 -0.00432 -0.00311 -0.30481 D10 -2.92026 0.00013 0.00000 0.00104 0.00049 -2.91978 D11 0.00000 0.00000 0.00000 0.00137 0.00000 0.00000 D12 2.09590 0.00002 0.00000 0.00194 -0.00108 2.09482 D13 -2.17019 -0.00001 0.00000 0.00054 -0.00054 -2.17073 D14 2.17019 0.00001 0.00000 0.00225 0.00054 2.17073 D15 -2.01709 0.00003 0.00000 0.00282 -0.00054 -2.01763 D16 0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 D17 -2.09590 -0.00002 0.00000 0.00089 0.00108 -2.09482 D18 0.00000 0.00000 0.00000 0.00146 0.00000 0.00000 D19 2.01709 -0.00003 0.00000 0.00006 0.00054 2.01763 D20 1.13652 -0.00019 0.00000 -0.00428 -0.00404 1.13249 D21 -1.63520 -0.00007 0.00000 -0.00063 -0.00010 -1.63530 D22 -0.59120 -0.00025 0.00000 -0.00588 -0.00442 -0.59562 D23 2.92026 -0.00013 0.00000 -0.00223 -0.00049 2.91978 D24 3.07342 0.00000 0.00000 -0.00044 -0.00083 3.07259 D25 0.30170 0.00012 0.00000 0.00321 0.00311 0.30481 D26 0.59120 0.00025 0.00000 0.00468 0.00442 0.59562 D27 -3.07342 0.00000 0.00000 -0.00068 0.00083 -3.07259 D28 -2.92026 0.00013 0.00000 0.00104 0.00049 -2.91978 D29 -0.30170 -0.00012 0.00000 -0.00432 -0.00311 -0.30481 D30 1.13652 -0.00019 0.00000 -0.00428 -0.00404 1.13249 D31 -1.63520 -0.00007 0.00000 -0.00063 -0.00010 -1.63530 D32 0.00000 0.00000 0.00000 0.00137 0.00000 0.00000 D33 -2.09590 -0.00002 0.00000 0.00089 0.00108 -2.09482 D34 2.17019 0.00001 0.00000 0.00225 0.00054 2.17073 D35 -2.17019 -0.00001 0.00000 0.00054 -0.00054 -2.17073 D36 2.01709 -0.00003 0.00000 0.00006 0.00054 2.01763 D37 0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 D38 2.09590 0.00002 0.00000 0.00194 -0.00108 2.09482 D39 0.00000 0.00000 0.00000 0.00146 0.00000 0.00000 D40 -2.01709 0.00003 0.00000 0.00282 -0.00054 -2.01763 D41 -1.13652 0.00019 0.00000 0.00298 0.00404 -1.13249 D42 1.63520 0.00007 0.00000 -0.00066 0.00010 1.63530 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.004353 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-3.208945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085955 -0.567180 0.219531 2 6 0 0.091741 0.344000 1.242262 3 6 0 1.183883 0.284380 2.085752 4 6 0 0.907665 -1.571102 3.120359 5 6 0 -0.266525 -2.062634 2.584190 6 6 0 -0.362173 -2.422662 1.254138 7 1 0 -0.978231 -0.529993 -0.376861 8 1 0 -0.778590 0.870851 1.594061 9 1 0 -1.181776 -1.837532 3.104242 10 1 0 0.498215 -2.848944 0.769842 11 1 0 -1.307359 -2.740898 0.855928 12 1 0 0.780722 -0.951216 -0.288322 13 1 0 1.257827 0.969518 2.909367 14 1 0 2.126595 -0.048667 1.689644 15 1 0 1.844088 -1.946395 2.747807 16 1 0 0.928699 -1.241387 4.142156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381233 0.000000 3 C 2.412556 1.381233 0.000000 4 C 3.226445 2.803676 2.142317 0.000000 5 C 2.803676 2.778671 2.803676 1.381233 0.000000 6 C 2.142317 2.803676 3.226445 2.412556 1.381233 7 H 1.073882 2.128442 3.376745 4.107440 3.409301 8 H 2.106421 1.076481 2.106421 3.337091 3.138136 9 H 3.337091 3.138136 3.337091 2.106421 1.076481 10 H 2.418790 3.253198 3.466913 2.706559 2.120134 11 H 2.573302 3.409301 4.107440 3.376745 2.128442 12 H 1.075420 2.120134 2.706559 3.466913 3.253198 13 H 3.376745 2.128442 1.073882 2.573302 3.409301 14 H 2.706559 2.120134 1.075420 2.418790 3.253198 15 H 3.466913 3.253198 2.418790 1.075420 2.120134 16 H 4.107440 3.409301 2.573302 1.073882 2.128442 6 7 8 9 10 6 C 0.000000 7 H 2.573302 0.000000 8 H 3.337091 2.426264 0.000000 9 H 2.106421 3.724134 3.127067 0.000000 10 H 1.075420 2.978650 4.018264 3.048729 0.000000 11 H 1.073882 2.552684 3.724134 2.426264 1.810851 12 H 2.418790 1.810851 3.048729 4.018264 2.191094 13 H 4.107440 4.248268 2.426264 3.724134 4.442436 14 H 3.466913 3.760593 3.048729 4.018264 3.367375 15 H 2.706559 4.442436 4.018264 3.048729 2.557013 16 H 3.376745 4.956206 3.724134 2.426264 3.760593 11 12 13 14 15 11 H 0.000000 12 H 2.978650 0.000000 13 H 4.956206 3.760593 0.000000 14 H 4.442436 2.557013 1.810851 0.000000 15 H 3.760593 3.367375 2.978650 2.191094 0.000000 16 H 4.248268 4.442436 2.552684 2.978650 1.810851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206278 1.071158 0.178409 2 6 0 0.000000 1.389335 -0.414433 3 6 0 -1.206278 1.071158 0.178409 4 6 0 -1.206278 -1.071158 0.178409 5 6 0 0.000000 -1.389335 -0.414433 6 6 0 1.206278 -1.071158 0.178409 7 1 0 2.124134 1.276342 -0.339917 8 1 0 0.000000 1.563533 -1.476726 9 1 0 0.000000 -1.563533 -1.476726 10 1 0 1.278507 -1.095547 1.251123 11 1 0 2.124134 -1.276342 -0.339917 12 1 0 1.278507 1.095547 1.251123 13 1 0 -2.124134 1.276342 -0.339917 14 1 0 -1.278507 1.095547 1.251123 15 1 0 -1.278507 -1.095547 1.251123 16 1 0 -2.124134 -1.276342 -0.339917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350127 3.7560878 2.3798547 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8039884731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602793468 A.U. after 8 cycles Convg = 0.5257D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000791915 -0.000523742 -0.000099963 2 6 -0.000213213 0.000129037 0.000086197 3 6 0.000629138 -0.000632901 -0.000339190 4 6 0.000707333 -0.000107628 -0.000632079 5 6 -0.000224209 0.000055172 0.000127384 6 6 0.000870110 0.000001531 -0.000392853 7 1 0.000098234 -0.000013178 -0.000078869 8 1 0.000097420 0.000111896 -0.000117346 9 1 0.000054576 -0.000175905 0.000043131 10 1 -0.000894276 0.000118266 0.000324560 11 1 0.000088089 -0.000081325 -0.000040870 12 1 -0.000850537 0.000412075 0.000160734 13 1 0.000112924 -0.000003326 -0.000057279 14 1 -0.000663272 0.000537656 0.000435948 15 1 -0.000707010 0.000243847 0.000599775 16 1 0.000102779 -0.000071474 -0.000019281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894276 RMS 0.000397826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000908503 RMS 0.000205295 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01403 0.01611 0.01970 0.01983 Eigenvalues --- 0.04010 0.04068 0.05256 0.05366 0.05885 Eigenvalues --- 0.06280 0.06417 0.06563 0.06590 0.06738 Eigenvalues --- 0.07596 0.07853 0.08180 0.08279 0.08683 Eigenvalues --- 0.09266 0.09811 0.10361 0.14946 0.14969 Eigenvalues --- 0.15887 0.19246 0.21601 0.34434 0.34439 Eigenvalues --- 0.34439 0.34439 0.34447 0.34447 0.34447 Eigenvalues --- 0.34603 0.35444 0.37105 0.38585 0.40611 Eigenvalues --- 0.42224 0.456591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21828 0.21828 0.21517 0.21517 0.21517 D40 D16 D37 D17 D33 1 0.21517 0.21207 0.21207 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05330 0.00301 0.00000 0.00583 2 R2 0.00406 0.00000 0.00000 0.01403 3 R3 0.00297 0.00000 -0.00030 0.01611 4 R4 -0.05330 -0.00301 -0.00013 0.01970 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58285 0.00000 0.00000 0.04010 7 R7 -0.00406 0.00000 0.00000 0.04068 8 R8 -0.00297 0.00000 0.00000 0.05256 9 R9 -0.05330 0.00301 0.00000 0.05366 10 R10 -0.00297 0.00000 0.00028 0.05885 11 R11 -0.00406 0.00000 0.00000 0.06280 12 R12 0.05330 -0.00301 0.00000 0.06417 13 R13 0.00000 0.00000 0.00034 0.06563 14 R14 0.00297 0.00000 0.00000 0.06590 15 R15 0.00406 0.00000 0.00000 0.06738 16 R16 -0.58285 0.00000 0.00011 0.07596 17 A1 -0.04433 -0.01088 0.00000 0.07853 18 A2 -0.01444 0.00941 0.00000 0.08180 19 A3 -0.02073 -0.00119 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08683 21 A5 -0.00684 0.00444 0.00002 0.09266 22 A6 0.00684 -0.00444 0.00000 0.09811 23 A7 -0.10990 -0.00881 0.00003 0.10361 24 A8 0.04433 0.01088 0.00000 0.14946 25 A9 0.01444 -0.00941 0.00000 0.14969 26 A10 -0.04301 -0.01014 0.00000 0.15887 27 A11 -0.00070 0.01358 0.00000 0.19246 28 A12 0.02073 0.00119 -0.00014 0.21601 29 A13 -0.10990 0.00881 0.00024 0.34434 30 A14 -0.00070 -0.01358 0.00000 0.34439 31 A15 -0.04301 0.01014 0.00000 0.34439 32 A16 0.01444 0.00941 0.00000 0.34439 33 A17 0.04433 -0.01088 0.00000 0.34447 34 A18 0.02073 -0.00119 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00684 0.00444 0.00000 0.34603 37 A21 -0.00684 -0.00444 -0.00004 0.35444 38 A22 -0.01444 -0.00941 -0.00176 0.37105 39 A23 -0.04433 0.01088 0.00000 0.38585 40 A24 -0.02073 0.00119 0.00000 0.40611 41 A25 0.10990 0.00881 0.00000 0.42224 42 A26 0.04301 0.01014 0.00048 0.45659 43 A27 0.00070 -0.01358 0.000001000.00000 44 A28 0.10990 -0.00881 0.000001000.00000 45 A29 0.00070 0.01358 0.000001000.00000 46 A30 0.04301 -0.01014 0.000001000.00000 47 D1 0.16527 -0.08357 0.000001000.00000 48 D2 0.16388 -0.08267 0.000001000.00000 49 D3 -0.00588 -0.08940 0.000001000.00000 50 D4 -0.00727 -0.08850 0.000001000.00000 51 D5 0.05551 -0.09722 0.000001000.00000 52 D6 0.16527 -0.08357 0.000001000.00000 53 D7 -0.00588 -0.08940 0.000001000.00000 54 D8 0.05411 -0.09631 0.000001000.00000 55 D9 0.16388 -0.08267 0.000001000.00000 56 D10 -0.00727 -0.08850 0.000001000.00000 57 D11 0.00000 0.20360 0.000001000.00000 58 D12 -0.00309 0.21094 0.000001000.00000 59 D13 0.01292 0.20784 0.000001000.00000 60 D14 -0.01292 0.20784 0.000001000.00000 61 D15 -0.01601 0.21517 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 0.00309 0.21094 0.000001000.00000 64 D18 0.00000 0.21828 0.000001000.00000 65 D19 0.01601 0.21517 0.000001000.00000 66 D20 -0.05551 -0.09722 0.000001000.00000 67 D21 -0.05411 -0.09631 0.000001000.00000 68 D22 0.00588 -0.08940 0.000001000.00000 69 D23 0.00727 -0.08850 0.000001000.00000 70 D24 -0.16527 -0.08357 0.000001000.00000 71 D25 -0.16388 -0.08267 0.000001000.00000 72 D26 0.00588 -0.08940 0.000001000.00000 73 D27 -0.16527 -0.08357 0.000001000.00000 74 D28 0.00727 -0.08850 0.000001000.00000 75 D29 -0.16388 -0.08267 0.000001000.00000 76 D30 0.05551 -0.09722 0.000001000.00000 77 D31 0.05411 -0.09631 0.000001000.00000 78 D32 0.00000 0.20360 0.000001000.00000 79 D33 -0.00309 0.21094 0.000001000.00000 80 D34 0.01292 0.20784 0.000001000.00000 81 D35 -0.01292 0.20784 0.000001000.00000 82 D36 -0.01601 0.21517 0.000001000.00000 83 D37 0.00000 0.21207 0.000001000.00000 84 D38 0.00309 0.21094 0.000001000.00000 85 D39 0.00000 0.21828 0.000001000.00000 86 D40 0.01601 0.21517 0.000001000.00000 87 D41 -0.05551 -0.09722 0.000001000.00000 88 D42 -0.05411 -0.09631 0.000001000.00000 RFO step: Lambda0=5.832084069D-03 Lambda=-1.88486406D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169716 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 ClnCor: largest displacement from symmetrization is 3.70D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61015 0.00009 0.00000 0.00042 0.00022 2.61037 R2 2.02934 -0.00004 0.00000 0.00003 0.00003 2.02937 R3 2.03225 -0.00091 0.00000 -0.00236 -0.00077 2.03148 R4 2.61015 0.00009 0.00000 0.00040 0.00022 2.61037 R5 2.03425 -0.00006 0.00000 -0.00010 -0.00010 2.03415 R6 4.04839 0.00001 0.00000 -0.00478 -0.00456 4.04383 R7 2.02934 -0.00004 0.00000 0.00003 0.00003 2.02937 R8 2.03225 -0.00091 0.00000 -0.00236 -0.00077 2.03148 R9 2.61015 0.00009 0.00000 0.00042 0.00022 2.61037 R10 2.03225 -0.00091 0.00000 -0.00236 -0.00077 2.03148 R11 2.02934 -0.00004 0.00000 0.00003 0.00003 2.02937 R12 2.61015 0.00009 0.00000 0.00040 0.00022 2.61037 R13 2.03425 -0.00006 0.00000 -0.00010 -0.00010 2.03415 R14 2.03225 -0.00091 0.00000 -0.00236 -0.00077 2.03148 R15 2.02934 -0.00004 0.00000 0.00003 0.00003 2.02937 R16 4.04839 0.00001 0.00000 -0.00478 -0.00456 4.04383 A1 2.08894 -0.00002 0.00000 -0.00091 -0.00096 2.08798 A2 2.07324 0.00008 0.00000 0.00101 0.00005 2.07329 A3 2.00393 -0.00012 0.00000 -0.00237 -0.00097 2.00296 A4 2.12401 0.00000 0.00000 -0.00068 -0.00009 2.12392 A5 2.04973 0.00000 0.00000 0.00035 0.00001 2.04974 A6 2.04973 0.00000 0.00000 0.00031 0.00001 2.04974 A7 1.80324 0.00000 0.00000 0.00134 0.00135 1.80459 A8 2.08894 -0.00002 0.00000 -0.00081 -0.00096 2.08798 A9 2.07324 0.00008 0.00000 0.00093 0.00005 2.07329 A10 1.76305 0.00003 0.00000 0.00119 0.00099 1.76404 A11 1.59348 0.00008 0.00000 0.00187 0.00135 1.59482 A12 2.00393 -0.00012 0.00000 -0.00236 -0.00097 2.00296 A13 1.80324 0.00000 0.00000 0.00142 0.00135 1.80459 A14 1.59348 0.00008 0.00000 0.00174 0.00135 1.59482 A15 1.76305 0.00003 0.00000 0.00128 0.00099 1.76404 A16 2.07324 0.00008 0.00000 0.00101 0.00005 2.07329 A17 2.08894 -0.00002 0.00000 -0.00091 -0.00096 2.08798 A18 2.00393 -0.00012 0.00000 -0.00237 -0.00097 2.00296 A19 2.12401 0.00000 0.00000 -0.00068 -0.00009 2.12392 A20 2.04973 0.00000 0.00000 0.00035 0.00001 2.04974 A21 2.04973 0.00000 0.00000 0.00031 0.00001 2.04974 A22 2.07324 0.00008 0.00000 0.00093 0.00005 2.07329 A23 2.08894 -0.00002 0.00000 -0.00081 -0.00096 2.08798 A24 2.00393 -0.00012 0.00000 -0.00236 -0.00097 2.00296 A25 1.80324 0.00000 0.00000 0.00142 0.00135 1.80459 A26 1.76305 0.00003 0.00000 0.00128 0.00099 1.76404 A27 1.59348 0.00008 0.00000 0.00174 0.00135 1.59482 A28 1.80324 0.00000 0.00000 0.00134 0.00135 1.80459 A29 1.59348 0.00008 0.00000 0.00187 0.00135 1.59482 A30 1.76305 0.00003 0.00000 0.00119 0.00099 1.76404 D1 3.07259 0.00003 0.00000 -0.00078 -0.00104 3.07155 D2 0.30481 0.00001 0.00000 -0.00076 -0.00083 0.30398 D3 -0.59562 -0.00012 0.00000 -0.00618 -0.00519 -0.60082 D4 2.91978 -0.00015 0.00000 -0.00616 -0.00498 2.91480 D5 -1.13249 0.00000 0.00000 0.00206 0.00278 -1.12971 D6 -3.07259 -0.00003 0.00000 0.00002 0.00104 -3.07155 D7 0.59562 0.00012 0.00000 0.00537 0.00519 0.60082 D8 1.63530 0.00002 0.00000 0.00205 0.00256 1.63786 D9 -0.30481 -0.00001 0.00000 0.00001 0.00083 -0.30398 D10 -2.91978 0.00015 0.00000 0.00536 0.00498 -2.91480 D11 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 D12 2.09482 0.00011 0.00000 0.00271 0.00066 2.09549 D13 -2.17073 0.00000 0.00000 0.00083 0.00010 -2.17063 D14 2.17073 0.00000 0.00000 0.00106 -0.00010 2.17063 D15 -2.01763 0.00010 0.00000 0.00285 0.00057 -2.01707 D16 0.00000 0.00000 0.00000 0.00096 0.00000 0.00000 D17 -2.09482 -0.00011 0.00000 -0.00079 -0.00066 -2.09549 D18 0.00000 0.00000 0.00000 0.00099 0.00000 0.00000 D19 2.01763 -0.00010 0.00000 -0.00089 -0.00057 2.01707 D20 1.13249 0.00000 0.00000 -0.00294 -0.00278 1.12971 D21 -1.63530 -0.00002 0.00000 -0.00292 -0.00256 -1.63786 D22 -0.59562 -0.00012 0.00000 -0.00618 -0.00519 -0.60082 D23 2.91978 -0.00015 0.00000 -0.00616 -0.00498 2.91480 D24 3.07259 0.00003 0.00000 -0.00078 -0.00104 3.07155 D25 0.30481 0.00001 0.00000 -0.00076 -0.00083 0.30398 D26 0.59562 0.00012 0.00000 0.00537 0.00519 0.60082 D27 -3.07259 -0.00003 0.00000 0.00002 0.00104 -3.07155 D28 -2.91978 0.00015 0.00000 0.00536 0.00498 -2.91480 D29 -0.30481 -0.00001 0.00000 0.00001 0.00083 -0.30398 D30 1.13249 0.00000 0.00000 -0.00294 -0.00278 1.12971 D31 -1.63530 -0.00002 0.00000 -0.00292 -0.00256 -1.63786 D32 0.00000 0.00000 0.00000 0.00092 0.00000 0.00000 D33 -2.09482 -0.00011 0.00000 -0.00079 -0.00066 -2.09549 D34 2.17073 0.00000 0.00000 0.00106 -0.00010 2.17063 D35 -2.17073 0.00000 0.00000 0.00083 0.00010 -2.17063 D36 2.01763 -0.00010 0.00000 -0.00089 -0.00057 2.01707 D37 0.00000 0.00000 0.00000 0.00096 0.00000 0.00000 D38 2.09482 0.00011 0.00000 0.00271 0.00066 2.09549 D39 0.00000 0.00000 0.00000 0.00099 0.00000 0.00000 D40 -2.01763 0.00010 0.00000 0.00285 0.00057 -2.01707 D41 -1.13249 0.00000 0.00000 0.00206 0.00278 -1.12971 D42 1.63530 0.00002 0.00000 0.00205 0.00256 1.63786 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.006737 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-6.406740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086351 -0.568166 0.220158 2 6 0 0.092346 0.344329 1.241700 3 6 0 1.183562 0.283445 2.086490 4 6 0 0.907656 -1.569945 3.119931 5 6 0 -0.266083 -2.063404 2.584240 6 6 0 -0.362258 -2.421556 1.253599 7 1 0 -0.978673 -0.529689 -0.376109 8 1 0 -0.777136 0.873586 1.591824 9 1 0 -1.181259 -1.841097 3.105517 10 1 0 0.496798 -2.849364 0.769188 11 1 0 -1.307761 -2.740322 0.856529 12 1 0 0.779365 -0.951236 -0.289198 13 1 0 1.256904 0.969500 2.909413 14 1 0 2.126711 -0.047700 1.690932 15 1 0 1.844144 -1.945827 2.749318 16 1 0 0.927816 -1.241133 4.142050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381351 0.000000 3 C 2.412699 1.381351 0.000000 4 C 3.224949 2.803021 2.139901 0.000000 5 C 2.803021 2.779940 2.803021 1.381351 0.000000 6 C 2.139901 2.803021 3.224949 2.412699 1.381351 7 H 1.073896 2.127980 3.376513 4.106417 3.409359 8 H 2.106490 1.076428 2.106490 3.338335 3.141970 9 H 3.338335 3.141970 3.338335 2.106490 1.076428 10 H 2.417718 3.253694 3.467192 2.707712 2.119937 11 H 2.571978 3.409359 4.106417 3.376513 2.127980 12 H 1.075012 2.119937 2.707712 3.467192 3.253694 13 H 3.376513 2.127980 1.073896 2.571978 3.409359 14 H 2.707712 2.119937 1.075012 2.417718 3.253694 15 H 3.467192 3.253694 2.417718 1.075012 2.119937 16 H 4.106417 3.409359 2.571978 1.073896 2.127980 6 7 8 9 10 6 C 0.000000 7 H 2.571978 0.000000 8 H 3.338335 2.425398 0.000000 9 H 2.106490 3.725930 3.134340 0.000000 10 H 1.075012 2.978189 4.019949 3.048100 0.000000 11 H 1.073896 2.552370 3.725930 2.425398 1.809959 12 H 2.417718 1.809959 3.048100 4.019949 2.191555 13 H 4.106417 4.247355 2.425398 3.725930 4.443201 14 H 3.467192 3.761433 3.048100 4.019949 3.369799 15 H 2.707712 4.443201 4.019949 3.048100 2.559811 16 H 3.376513 4.955262 3.725930 2.425398 3.761433 11 12 13 14 15 11 H 0.000000 12 H 2.978189 0.000000 13 H 4.955262 3.761433 0.000000 14 H 4.443201 2.559811 1.809959 0.000000 15 H 3.761433 3.369799 2.978189 2.191555 0.000000 16 H 4.247355 4.443201 2.552370 2.978189 1.809959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206350 1.069951 0.178216 2 6 0 0.000000 1.389970 -0.413762 3 6 0 -1.206350 1.069951 0.178216 4 6 0 -1.206350 -1.069951 0.178216 5 6 0 0.000000 -1.389970 -0.413762 6 6 0 1.206350 -1.069951 0.178216 7 1 0 2.123678 1.276185 -0.340657 8 1 0 0.000000 1.567170 -1.475505 9 1 0 0.000000 -1.567170 -1.475505 10 1 0 1.279906 -1.095777 1.250398 11 1 0 2.123678 -1.276185 -0.340657 12 1 0 1.279906 1.095777 1.250398 13 1 0 -2.123678 1.276185 -0.340657 14 1 0 -1.279906 1.095777 1.250398 15 1 0 -1.279906 -1.095777 1.250398 16 1 0 -2.123678 -1.276185 -0.340657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355911 3.7585342 2.3803423 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8318599978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602799811 A.U. after 7 cycles Convg = 0.9880D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000562197 -0.000208008 -0.000186348 2 6 -0.000248168 0.000057485 0.000142631 3 6 0.000479729 -0.000263312 -0.000307548 4 6 0.000484287 -0.000232692 -0.000324622 5 6 -0.000234994 0.000145986 0.000093284 6 6 0.000566755 -0.000177388 -0.000203422 7 1 0.000055850 -0.000040806 -0.000085484 8 1 0.000023984 0.000011524 -0.000021578 9 1 0.000017926 -0.000029174 0.000001115 10 1 -0.000563699 0.000143670 0.000153969 11 1 0.000052461 -0.000063571 -0.000072791 12 1 -0.000557870 0.000182825 0.000132136 13 1 0.000109677 -0.000004710 -0.000006377 14 1 -0.000424297 0.000272400 0.000328443 15 1 -0.000430126 0.000233244 0.000350276 16 1 0.000106288 -0.000027474 0.000006316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566755 RMS 0.000260042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000577014 RMS 0.000132536 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01400 0.01626 0.01816 0.01983 Eigenvalues --- 0.04008 0.04074 0.05262 0.05361 0.05929 Eigenvalues --- 0.06275 0.06422 0.06598 0.06619 0.06743 Eigenvalues --- 0.07509 0.07851 0.08182 0.08280 0.08683 Eigenvalues --- 0.09324 0.09824 0.10417 0.14945 0.14968 Eigenvalues --- 0.15908 0.19257 0.21578 0.34435 0.34439 Eigenvalues --- 0.34439 0.34439 0.34447 0.34447 0.34447 Eigenvalues --- 0.34603 0.35424 0.37267 0.38584 0.40613 Eigenvalues --- 0.42219 0.458281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21824 0.21824 0.21514 0.21514 0.21514 D36 D16 D37 D12 D38 1 0.21514 0.21203 0.21203 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05328 0.00300 0.00000 0.00583 2 R2 0.00406 0.00000 0.00000 0.01400 3 R3 0.00297 0.00000 0.00000 0.01626 4 R4 -0.05328 -0.00300 -0.00002 0.01816 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58291 0.00000 0.00000 0.04008 7 R7 -0.00406 0.00000 0.00000 0.04074 8 R8 -0.00297 0.00000 0.00000 0.05262 9 R9 -0.05328 0.00300 0.00000 0.05361 10 R10 -0.00297 0.00000 0.00021 0.05929 11 R11 -0.00406 0.00000 0.00000 0.06275 12 R12 0.05328 -0.00300 0.00000 0.06422 13 R13 0.00000 0.00000 0.00000 0.06598 14 R14 0.00297 0.00000 0.00021 0.06619 15 R15 0.00406 0.00000 0.00000 0.06743 16 R16 -0.58291 0.00000 0.00009 0.07509 17 A1 -0.04457 -0.01086 0.00000 0.07851 18 A2 -0.01470 0.00938 0.00000 0.08182 19 A3 -0.02088 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08683 21 A5 -0.00680 0.00445 -0.00012 0.09324 22 A6 0.00680 -0.00445 0.00000 0.09824 23 A7 -0.10991 -0.00877 -0.00005 0.10417 24 A8 0.04457 0.01086 0.00000 0.14945 25 A9 0.01470 -0.00938 0.00000 0.14968 26 A10 -0.04311 -0.01011 0.00000 0.15908 27 A11 -0.00065 0.01356 0.00000 0.19257 28 A12 0.02088 0.00119 -0.00009 0.21578 29 A13 -0.10991 0.00877 0.00019 0.34435 30 A14 -0.00065 -0.01356 0.00000 0.34439 31 A15 -0.04311 0.01011 0.00000 0.34439 32 A16 0.01470 0.00938 0.00000 0.34439 33 A17 0.04457 -0.01086 0.00000 0.34447 34 A18 0.02088 -0.00119 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00680 0.00445 0.00000 0.34603 37 A21 -0.00680 -0.00445 -0.00001 0.35424 38 A22 -0.01470 -0.00938 -0.00108 0.37267 39 A23 -0.04457 0.01086 0.00000 0.38584 40 A24 -0.02088 0.00119 0.00000 0.40613 41 A25 0.10991 0.00877 0.00000 0.42219 42 A26 0.04311 0.01011 0.00048 0.45828 43 A27 0.00065 -0.01356 0.000001000.00000 44 A28 0.10991 -0.00877 0.000001000.00000 45 A29 0.00065 0.01356 0.000001000.00000 46 A30 0.04311 -0.01011 0.000001000.00000 47 D1 0.16515 -0.08363 0.000001000.00000 48 D2 0.16377 -0.08273 0.000001000.00000 49 D3 -0.00588 -0.08943 0.000001000.00000 50 D4 -0.00726 -0.08852 0.000001000.00000 51 D5 0.05545 -0.09722 0.000001000.00000 52 D6 0.16515 -0.08363 0.000001000.00000 53 D7 -0.00588 -0.08943 0.000001000.00000 54 D8 0.05406 -0.09631 0.000001000.00000 55 D9 0.16377 -0.08273 0.000001000.00000 56 D10 -0.00726 -0.08852 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00309 0.21094 0.000001000.00000 59 D13 0.01301 0.20784 0.000001000.00000 60 D14 -0.01301 0.20784 0.000001000.00000 61 D15 -0.01609 0.21514 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00309 0.21094 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01609 0.21514 0.000001000.00000 66 D20 -0.05545 -0.09722 0.000001000.00000 67 D21 -0.05406 -0.09631 0.000001000.00000 68 D22 0.00588 -0.08943 0.000001000.00000 69 D23 0.00726 -0.08852 0.000001000.00000 70 D24 -0.16515 -0.08363 0.000001000.00000 71 D25 -0.16377 -0.08273 0.000001000.00000 72 D26 0.00588 -0.08943 0.000001000.00000 73 D27 -0.16515 -0.08363 0.000001000.00000 74 D28 0.00726 -0.08852 0.000001000.00000 75 D29 -0.16377 -0.08273 0.000001000.00000 76 D30 0.05545 -0.09722 0.000001000.00000 77 D31 0.05406 -0.09631 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00309 0.21094 0.000001000.00000 80 D34 0.01301 0.20784 0.000001000.00000 81 D35 -0.01301 0.20784 0.000001000.00000 82 D36 -0.01609 0.21514 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00309 0.21094 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01609 0.21514 0.000001000.00000 87 D41 -0.05545 -0.09722 0.000001000.00000 88 D42 -0.05406 -0.09631 0.000001000.00000 RFO step: Lambda0=5.832113643D-03 Lambda=-5.44778009D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058112 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.18D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00014 0.00000 0.00019 0.00012 2.61050 R2 2.02937 0.00000 0.00000 0.00005 0.00005 2.02942 R3 2.03148 -0.00058 0.00000 -0.00150 -0.00100 2.03048 R4 2.61037 0.00014 0.00000 0.00018 0.00012 2.61050 R5 2.03415 -0.00002 0.00000 -0.00008 -0.00008 2.03408 R6 4.04383 0.00000 0.00000 0.00038 0.00044 4.04427 R7 2.02937 0.00000 0.00000 0.00005 0.00005 2.02942 R8 2.03148 -0.00058 0.00000 -0.00150 -0.00100 2.03048 R9 2.61037 0.00014 0.00000 0.00019 0.00012 2.61050 R10 2.03148 -0.00058 0.00000 -0.00150 -0.00100 2.03048 R11 2.02937 0.00000 0.00000 0.00005 0.00005 2.02942 R12 2.61037 0.00014 0.00000 0.00018 0.00012 2.61050 R13 2.03415 -0.00002 0.00000 -0.00008 -0.00008 2.03408 R14 2.03148 -0.00058 0.00000 -0.00150 -0.00100 2.03048 R15 2.02937 0.00000 0.00000 0.00005 0.00005 2.02942 R16 4.04383 0.00000 0.00000 0.00038 0.00044 4.04427 A1 2.08798 0.00002 0.00000 0.00009 0.00008 2.08806 A2 2.07329 0.00007 0.00000 0.00107 0.00077 2.07406 A3 2.00296 -0.00009 0.00000 -0.00126 -0.00081 2.00214 A4 2.12392 0.00000 0.00000 -0.00021 -0.00003 2.12389 A5 2.04974 0.00000 0.00000 0.00021 0.00010 2.04984 A6 2.04974 0.00000 0.00000 0.00020 0.00010 2.04984 A7 1.80459 -0.00002 0.00000 -0.00019 -0.00019 1.80440 A8 2.08798 0.00002 0.00000 0.00012 0.00008 2.08806 A9 2.07329 0.00007 0.00000 0.00105 0.00077 2.07406 A10 1.76404 -0.00001 0.00000 0.00002 -0.00004 1.76400 A11 1.59482 0.00003 0.00000 0.00031 0.00015 1.59497 A12 2.00296 -0.00009 0.00000 -0.00126 -0.00081 2.00214 A13 1.80459 -0.00002 0.00000 -0.00017 -0.00019 1.80440 A14 1.59482 0.00003 0.00000 0.00027 0.00015 1.59497 A15 1.76404 -0.00001 0.00000 0.00005 -0.00004 1.76400 A16 2.07329 0.00007 0.00000 0.00107 0.00077 2.07406 A17 2.08798 0.00002 0.00000 0.00009 0.00008 2.08806 A18 2.00296 -0.00009 0.00000 -0.00126 -0.00081 2.00214 A19 2.12392 0.00000 0.00000 -0.00021 -0.00003 2.12389 A20 2.04974 0.00000 0.00000 0.00021 0.00010 2.04984 A21 2.04974 0.00000 0.00000 0.00020 0.00010 2.04984 A22 2.07329 0.00007 0.00000 0.00105 0.00077 2.07406 A23 2.08798 0.00002 0.00000 0.00012 0.00008 2.08806 A24 2.00296 -0.00009 0.00000 -0.00126 -0.00081 2.00214 A25 1.80459 -0.00002 0.00000 -0.00017 -0.00019 1.80440 A26 1.76404 -0.00001 0.00000 0.00005 -0.00004 1.76400 A27 1.59482 0.00003 0.00000 0.00027 0.00015 1.59497 A28 1.80459 -0.00002 0.00000 -0.00019 -0.00019 1.80440 A29 1.59482 0.00003 0.00000 0.00031 0.00015 1.59497 A30 1.76404 -0.00001 0.00000 0.00002 -0.00004 1.76400 D1 3.07155 0.00003 0.00000 0.00034 0.00026 3.07181 D2 0.30398 0.00000 0.00000 -0.00029 -0.00031 0.30367 D3 -0.60082 0.00000 0.00000 -0.00022 0.00009 -0.60073 D4 2.91480 -0.00003 0.00000 -0.00085 -0.00048 2.91432 D5 -1.12971 -0.00004 0.00000 -0.00063 -0.00041 -1.13012 D6 -3.07155 -0.00003 0.00000 -0.00058 -0.00026 -3.07181 D7 0.60082 0.00000 0.00000 -0.00003 -0.00009 0.60073 D8 1.63786 -0.00001 0.00000 0.00000 0.00016 1.63802 D9 -0.30398 0.00000 0.00000 0.00005 0.00031 -0.30367 D10 -2.91480 0.00003 0.00000 0.00060 0.00048 -2.91432 D11 0.00000 0.00000 0.00000 0.00029 0.00000 0.00000 D12 2.09549 0.00008 0.00000 0.00146 0.00081 2.09630 D13 -2.17063 -0.00001 0.00000 0.00024 0.00001 -2.17062 D14 2.17063 0.00001 0.00000 0.00036 -0.00001 2.17062 D15 -2.01707 0.00009 0.00000 0.00153 0.00081 -2.01626 D16 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 D17 -2.09549 -0.00008 0.00000 -0.00086 -0.00081 -2.09630 D18 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 D19 2.01707 -0.00009 0.00000 -0.00091 -0.00081 2.01626 D20 1.12971 0.00004 0.00000 0.00035 0.00041 1.13012 D21 -1.63786 0.00001 0.00000 -0.00028 -0.00016 -1.63802 D22 -0.60082 0.00000 0.00000 -0.00022 0.00009 -0.60073 D23 2.91480 -0.00003 0.00000 -0.00085 -0.00048 2.91432 D24 3.07155 0.00003 0.00000 0.00034 0.00026 3.07181 D25 0.30398 0.00000 0.00000 -0.00029 -0.00031 0.30367 D26 0.60082 0.00000 0.00000 -0.00003 -0.00009 0.60073 D27 -3.07155 -0.00003 0.00000 -0.00058 -0.00026 -3.07181 D28 -2.91480 0.00003 0.00000 0.00060 0.00048 -2.91432 D29 -0.30398 0.00000 0.00000 0.00005 0.00031 -0.30367 D30 1.12971 0.00004 0.00000 0.00035 0.00041 1.13012 D31 -1.63786 0.00001 0.00000 -0.00028 -0.00016 -1.63802 D32 0.00000 0.00000 0.00000 0.00029 0.00000 0.00000 D33 -2.09549 -0.00008 0.00000 -0.00086 -0.00081 -2.09630 D34 2.17063 0.00001 0.00000 0.00036 -0.00001 2.17062 D35 -2.17063 -0.00001 0.00000 0.00024 0.00001 -2.17062 D36 2.01707 -0.00009 0.00000 -0.00091 -0.00081 2.01626 D37 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 D38 2.09549 0.00008 0.00000 0.00146 0.00081 2.09630 D39 0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 D40 -2.01707 0.00009 0.00000 0.00153 0.00081 -2.01626 D41 -1.12971 -0.00004 0.00000 -0.00063 -0.00041 -1.13012 D42 1.63786 -0.00001 0.00000 0.00000 0.00016 1.63802 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.414702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086283 -0.568115 0.220025 2 6 0 0.092257 0.344257 1.241794 3 6 0 1.183682 0.283530 2.086433 4 6 0 0.907745 -1.570063 3.119987 5 6 0 -0.266141 -2.063270 2.584219 6 6 0 -0.362220 -2.421707 1.253579 7 1 0 -0.978590 -0.529729 -0.376315 8 1 0 -0.777170 0.873560 1.591859 9 1 0 -1.181282 -1.841047 3.105510 10 1 0 0.495948 -2.849690 0.768919 11 1 0 -1.307697 -2.740493 0.856396 12 1 0 0.778582 -0.951108 -0.289720 13 1 0 1.257124 0.969552 2.909407 14 1 0 2.126739 -0.047027 1.691603 15 1 0 1.844105 -1.945609 2.750242 16 1 0 0.928016 -1.241213 4.142118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412797 1.381416 0.000000 4 C 3.225177 2.803079 2.140136 0.000000 5 C 2.803079 2.779702 2.803079 1.381416 0.000000 6 C 2.140136 2.803079 3.225177 2.412797 1.381416 7 H 1.073921 2.128107 3.376675 4.106663 3.409412 8 H 2.106580 1.076388 2.106580 3.338473 3.141798 9 H 3.338473 3.141798 3.338473 2.106580 1.076388 10 H 2.417822 3.253902 3.467836 2.708236 2.120035 11 H 2.572168 3.409412 4.106663 3.376675 2.128107 12 H 1.074484 2.120035 2.708236 3.467836 3.253902 13 H 3.376675 2.128107 1.073921 2.572168 3.409412 14 H 2.708236 2.120035 1.074484 2.417822 3.253902 15 H 3.467836 3.253902 2.417822 1.074484 2.120035 16 H 4.106663 3.409412 2.572168 1.073921 2.128107 6 7 8 9 10 6 C 0.000000 7 H 2.572168 0.000000 8 H 3.338473 2.425592 0.000000 9 H 2.106580 3.726090 3.134252 0.000000 10 H 1.074484 2.977926 4.020031 3.047970 0.000000 11 H 1.073921 2.552522 3.726090 2.425592 1.809064 12 H 2.417822 1.809064 3.047970 4.020031 2.192079 13 H 4.106663 4.247614 2.425592 3.726090 4.443837 14 H 3.467836 3.761961 3.047970 4.020031 3.371312 15 H 2.708236 4.443837 4.020031 3.047970 2.561353 16 H 3.376675 4.955562 3.726090 2.425592 3.761961 11 12 13 14 15 11 H 0.000000 12 H 2.977926 0.000000 13 H 4.955562 3.761961 0.000000 14 H 4.443837 2.561353 1.809064 0.000000 15 H 3.761961 3.371312 2.977926 2.192079 0.000000 16 H 4.247614 4.443837 2.552522 2.977926 1.809064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206398 1.070068 0.178313 2 6 0 0.000000 1.389851 -0.413846 3 6 0 -1.206398 1.070068 0.178313 4 6 0 -1.206398 -1.070068 0.178313 5 6 0 0.000000 -1.389851 -0.413846 6 6 0 1.206398 -1.070068 0.178313 7 1 0 2.123807 1.276261 -0.340485 8 1 0 0.000000 1.567126 -1.475535 9 1 0 0.000000 -1.567126 -1.475535 10 1 0 1.280677 -1.096040 1.249912 11 1 0 2.123807 -1.276261 -0.340485 12 1 0 1.280677 1.096040 1.249912 13 1 0 -2.123807 1.276261 -0.340485 14 1 0 -1.280677 1.096040 1.249912 15 1 0 -1.280677 -1.096040 1.249912 16 1 0 -2.123807 -1.276261 -0.340485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350219 3.7583918 2.3800874 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8276776584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602802209 A.U. after 8 cycles Convg = 0.1047D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000176506 -0.000070349 -0.000033596 2 6 -0.000070149 0.000024407 0.000036595 3 6 0.000132204 -0.000100057 -0.000098704 4 6 0.000137864 -0.000062040 -0.000119902 5 6 -0.000068711 0.000034070 0.000031207 6 6 0.000182165 -0.000032332 -0.000054794 7 1 0.000021833 -0.000012471 -0.000031288 8 1 0.000006429 0.000001128 -0.000004889 9 1 0.000005354 -0.000006090 -0.000000864 10 1 -0.000179760 0.000041381 0.000046557 11 1 0.000019996 -0.000024811 -0.000024407 12 1 -0.000177228 0.000058393 0.000037071 13 1 0.000039847 -0.000000390 -0.000004813 14 1 -0.000130914 0.000089451 0.000105137 15 1 -0.000133446 0.000072440 0.000114622 16 1 0.000038010 -0.000012731 0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182165 RMS 0.000080879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181054 RMS 0.000041417 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00583 0.01400 0.01604 0.01808 0.01983 Eigenvalues --- 0.04008 0.04073 0.05262 0.05359 0.05865 Eigenvalues --- 0.06274 0.06421 0.06519 0.06596 0.06743 Eigenvalues --- 0.07374 0.07850 0.08182 0.08280 0.08682 Eigenvalues --- 0.09339 0.09823 0.10456 0.14947 0.14971 Eigenvalues --- 0.15905 0.19254 0.21660 0.34415 0.34439 Eigenvalues --- 0.34439 0.34439 0.34447 0.34447 0.34447 Eigenvalues --- 0.34603 0.35400 0.37822 0.38583 0.40612 Eigenvalues --- 0.42220 0.460881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21823 0.21823 0.21513 0.21513 0.21513 D19 D37 D16 D38 D12 1 0.21513 0.21203 0.21203 0.21093 0.21093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.00300 0.00000 0.00583 2 R2 0.00406 0.00000 0.00000 0.01400 3 R3 0.00297 0.00000 -0.00001 0.01604 4 R4 -0.05329 -0.00300 0.00001 0.01808 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58290 0.00000 0.00000 0.04008 7 R7 -0.00406 0.00000 0.00000 0.04073 8 R8 -0.00297 0.00000 0.00000 0.05262 9 R9 -0.05329 0.00300 0.00000 0.05359 10 R10 -0.00297 0.00000 -0.00009 0.05865 11 R11 -0.00406 0.00000 0.00000 0.06274 12 R12 0.05329 -0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 0.00005 0.06519 14 R14 0.00297 0.00000 0.00000 0.06596 15 R15 0.00406 0.00000 0.00000 0.06743 16 R16 -0.58290 0.00000 -0.00001 0.07374 17 A1 -0.04455 -0.01086 0.00000 0.07850 18 A2 -0.01470 0.00938 0.00000 0.08182 19 A3 -0.02086 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00681 0.00444 -0.00004 0.09339 22 A6 0.00681 -0.00444 0.00000 0.09823 23 A7 -0.10991 -0.00877 -0.00002 0.10456 24 A8 0.04455 0.01086 0.00000 0.14947 25 A9 0.01470 -0.00938 0.00000 0.14971 26 A10 -0.04310 -0.01012 0.00000 0.15905 27 A11 -0.00059 0.01357 0.00000 0.19254 28 A12 0.02086 0.00119 -0.00003 0.21660 29 A13 -0.10991 0.00877 0.00006 0.34415 30 A14 -0.00059 -0.01357 0.00000 0.34439 31 A15 -0.04310 0.01012 0.00000 0.34439 32 A16 0.01470 0.00938 0.00000 0.34439 33 A17 0.04455 -0.01086 0.00000 0.34447 34 A18 0.02086 -0.00119 0.00000 0.34447 35 A19 0.00000 0.00000 0.00000 0.34447 36 A20 0.00681 0.00444 0.00000 0.34603 37 A21 -0.00681 -0.00444 -0.00002 0.35400 38 A22 -0.01470 -0.00938 -0.00034 0.37822 39 A23 -0.04455 0.01086 0.00000 0.38583 40 A24 -0.02086 0.00119 0.00000 0.40612 41 A25 0.10991 0.00877 0.00000 0.42220 42 A26 0.04310 0.01012 0.00014 0.46088 43 A27 0.00059 -0.01357 0.000001000.00000 44 A28 0.10991 -0.00877 0.000001000.00000 45 A29 0.00059 0.01357 0.000001000.00000 46 A30 0.04310 -0.01012 0.000001000.00000 47 D1 0.16516 -0.08364 0.000001000.00000 48 D2 0.16378 -0.08273 0.000001000.00000 49 D3 -0.00590 -0.08943 0.000001000.00000 50 D4 -0.00729 -0.08853 0.000001000.00000 51 D5 0.05545 -0.09723 0.000001000.00000 52 D6 0.16516 -0.08364 0.000001000.00000 53 D7 -0.00590 -0.08943 0.000001000.00000 54 D8 0.05407 -0.09632 0.000001000.00000 55 D9 0.16378 -0.08273 0.000001000.00000 56 D10 -0.00729 -0.08853 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00310 0.21093 0.000001000.00000 59 D13 0.01300 0.20783 0.000001000.00000 60 D14 -0.01300 0.20783 0.000001000.00000 61 D15 -0.01609 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00310 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01609 0.21513 0.000001000.00000 66 D20 -0.05545 -0.09723 0.000001000.00000 67 D21 -0.05407 -0.09632 0.000001000.00000 68 D22 0.00590 -0.08943 0.000001000.00000 69 D23 0.00729 -0.08853 0.000001000.00000 70 D24 -0.16516 -0.08364 0.000001000.00000 71 D25 -0.16378 -0.08273 0.000001000.00000 72 D26 0.00590 -0.08943 0.000001000.00000 73 D27 -0.16516 -0.08364 0.000001000.00000 74 D28 0.00729 -0.08853 0.000001000.00000 75 D29 -0.16378 -0.08273 0.000001000.00000 76 D30 0.05545 -0.09723 0.000001000.00000 77 D31 0.05407 -0.09632 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00310 0.21093 0.000001000.00000 80 D34 0.01300 0.20783 0.000001000.00000 81 D35 -0.01300 0.20783 0.000001000.00000 82 D36 -0.01609 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00310 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01609 0.21513 0.000001000.00000 87 D41 -0.05545 -0.09723 0.000001000.00000 88 D42 -0.05407 -0.09632 0.000001000.00000 RFO step: Lambda0=5.832718879D-03 Lambda=-5.62038443D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018411 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.73D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00003 0.00000 0.00004 0.00005 2.61055 R2 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R3 2.03048 -0.00018 0.00000 -0.00045 -0.00048 2.03000 R4 2.61050 0.00003 0.00000 0.00004 0.00005 2.61055 R5 2.03408 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R6 4.04427 -0.00001 0.00000 -0.00025 -0.00025 4.04402 R7 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R8 2.03048 -0.00018 0.00000 -0.00045 -0.00048 2.03000 R9 2.61050 0.00003 0.00000 0.00004 0.00005 2.61055 R10 2.03048 -0.00018 0.00000 -0.00045 -0.00048 2.03000 R11 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R12 2.61050 0.00003 0.00000 0.00004 0.00005 2.61055 R13 2.03408 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R14 2.03048 -0.00018 0.00000 -0.00045 -0.00048 2.03000 R15 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R16 4.04427 -0.00001 0.00000 -0.00025 -0.00025 4.04402 A1 2.08806 0.00001 0.00000 0.00003 0.00003 2.08809 A2 2.07406 0.00002 0.00000 0.00034 0.00035 2.07441 A3 2.00214 -0.00003 0.00000 -0.00048 -0.00051 2.00163 A4 2.12389 -0.00001 0.00000 -0.00009 -0.00011 2.12379 A5 2.04984 0.00000 0.00000 0.00005 0.00006 2.04990 A6 2.04984 0.00000 0.00000 0.00005 0.00006 2.04990 A7 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A8 2.08806 0.00001 0.00000 0.00003 0.00003 2.08809 A9 2.07406 0.00002 0.00000 0.00034 0.00035 2.07441 A10 1.76400 0.00000 0.00000 0.00005 0.00006 1.76405 A11 1.59497 0.00001 0.00000 0.00015 0.00016 1.59513 A12 2.00214 -0.00003 0.00000 -0.00048 -0.00051 2.00163 A13 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A14 1.59497 0.00001 0.00000 0.00016 0.00016 1.59513 A15 1.76400 0.00000 0.00000 0.00005 0.00006 1.76405 A16 2.07406 0.00002 0.00000 0.00034 0.00035 2.07441 A17 2.08806 0.00001 0.00000 0.00003 0.00003 2.08809 A18 2.00214 -0.00003 0.00000 -0.00048 -0.00051 2.00163 A19 2.12389 -0.00001 0.00000 -0.00009 -0.00011 2.12379 A20 2.04984 0.00000 0.00000 0.00005 0.00006 2.04990 A21 2.04984 0.00000 0.00000 0.00005 0.00006 2.04990 A22 2.07406 0.00002 0.00000 0.00034 0.00035 2.07441 A23 2.08806 0.00001 0.00000 0.00003 0.00003 2.08809 A24 2.00214 -0.00003 0.00000 -0.00048 -0.00051 2.00163 A25 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A26 1.76400 0.00000 0.00000 0.00005 0.00006 1.76405 A27 1.59497 0.00001 0.00000 0.00016 0.00016 1.59513 A28 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A29 1.59497 0.00001 0.00000 0.00015 0.00016 1.59513 A30 1.76400 0.00000 0.00000 0.00005 0.00006 1.76405 D1 3.07181 0.00001 0.00000 0.00013 0.00013 3.07194 D2 0.30367 0.00000 0.00000 0.00010 0.00010 0.30377 D3 -0.60073 0.00000 0.00000 -0.00025 -0.00027 -0.60100 D4 2.91432 -0.00001 0.00000 -0.00028 -0.00030 2.91402 D5 -1.13012 -0.00001 0.00000 -0.00003 -0.00004 -1.13016 D6 -3.07181 -0.00001 0.00000 -0.00012 -0.00013 -3.07194 D7 0.60073 0.00000 0.00000 0.00027 0.00027 0.60100 D8 1.63802 0.00000 0.00000 0.00000 -0.00001 1.63801 D9 -0.30367 0.00000 0.00000 -0.00009 -0.00010 -0.30377 D10 -2.91432 0.00001 0.00000 0.00030 0.00030 -2.91402 D11 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D12 2.09630 0.00003 0.00000 0.00038 0.00042 2.09672 D13 -2.17062 0.00000 0.00000 -0.00007 -0.00006 -2.17069 D14 2.17062 0.00000 0.00000 0.00004 0.00006 2.17069 D15 -2.01626 0.00003 0.00000 0.00044 0.00048 -2.01578 D16 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D17 -2.09630 -0.00003 0.00000 -0.00042 -0.00042 -2.09672 D18 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D19 2.01626 -0.00003 0.00000 -0.00047 -0.00048 2.01578 D20 1.13012 0.00001 0.00000 0.00005 0.00004 1.13016 D21 -1.63802 0.00000 0.00000 0.00002 0.00001 -1.63801 D22 -0.60073 0.00000 0.00000 -0.00025 -0.00027 -0.60100 D23 2.91432 -0.00001 0.00000 -0.00028 -0.00030 2.91402 D24 3.07181 0.00001 0.00000 0.00013 0.00013 3.07194 D25 0.30367 0.00000 0.00000 0.00010 0.00010 0.30377 D26 0.60073 0.00000 0.00000 0.00027 0.00027 0.60100 D27 -3.07181 -0.00001 0.00000 -0.00012 -0.00013 -3.07194 D28 -2.91432 0.00001 0.00000 0.00030 0.00030 -2.91402 D29 -0.30367 0.00000 0.00000 -0.00009 -0.00010 -0.30377 D30 1.13012 0.00001 0.00000 0.00005 0.00004 1.13016 D31 -1.63802 0.00000 0.00000 0.00002 0.00001 -1.63801 D32 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D33 -2.09630 -0.00003 0.00000 -0.00042 -0.00042 -2.09672 D34 2.17062 0.00000 0.00000 0.00004 0.00006 2.17069 D35 -2.17062 0.00000 0.00000 -0.00007 -0.00006 -2.17069 D36 2.01626 -0.00003 0.00000 -0.00047 -0.00048 2.01578 D37 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D38 2.09630 0.00003 0.00000 0.00038 0.00042 2.09672 D39 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D40 -2.01626 0.00003 0.00000 0.00044 0.00048 -2.01578 D41 -1.13012 -0.00001 0.00000 -0.00003 -0.00004 -1.13016 D42 1.63802 0.00000 0.00000 0.00000 -0.00001 1.63801 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-2.799800D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0869 1.0996 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0745 1.0885 1.0978 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0918 1.0918 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 1.5487 3.359 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0996 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 1.0978 1.0885 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0745 1.0978 1.0885 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 1.0996 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0918 1.0918 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 1.0885 1.0978 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 1.0869 1.0996 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 3.359 1.5487 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6371 121.8818 112.9363 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8348 121.6457 113.0291 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7144 116.4719 106.688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6901 125.2763 125.2763 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4473 118.9916 115.7273 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4473 115.7273 118.9916 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3848 100.0 61.1225 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6371 112.9363 121.8818 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8348 113.0291 121.6457 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0695 111.3943 98.0268 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.385 112.8939 111.877 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7144 106.688 116.4719 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3848 100.0 61.1225 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.385 112.8939 111.877 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0695 111.3943 98.0268 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8348 113.0291 121.6457 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6371 112.9363 121.8818 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7144 106.688 116.4719 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6901 125.2763 125.2763 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4473 115.7273 118.9916 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4473 118.9916 115.7273 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8348 121.6457 113.0291 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6371 121.8818 112.9363 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7144 116.4719 106.688 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3848 61.1225 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0695 98.0268 111.3943 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.385 111.877 112.8939 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3848 61.1225 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.385 111.877 112.8939 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0695 98.0268 111.3943 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0015 179.5358 -123.1003 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3988 0.3674 57.7071 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4192 -0.7367 -1.8559 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9782 -179.9051 178.9515 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.751 -118.4214 -98.4672 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0015 123.1003 -179.5358 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4192 1.8559 0.7367 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8517 60.7712 80.7012 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3988 -57.7071 -0.3674 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9782 -178.9515 179.9051 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1092 120.3753 115.101 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3676 -119.6096 -122.0977 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3676 119.6096 122.0977 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5232 -120.0152 -122.8013 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1092 -120.3753 -115.101 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5232 120.0152 122.8013 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.751 118.4214 98.4672 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8517 -60.7712 -80.7012 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4192 -1.8559 -0.7367 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9782 178.9515 -179.9051 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0015 -123.1003 179.5358 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3988 57.7071 0.3674 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4192 0.7367 1.8559 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0015 -179.5358 123.1003 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9782 179.9051 -178.9515 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3988 -0.3674 -57.7071 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.751 98.4672 118.4214 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8517 -80.7012 -60.7712 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1092 -115.101 -120.3753 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3676 122.0977 119.6096 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3676 -122.0977 -119.6096 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5232 122.8013 120.0152 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1092 115.101 120.3753 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5232 -122.8013 -120.0152 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.751 -98.4672 -118.4214 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8517 80.7012 60.7712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086283 -0.568115 0.220025 2 6 0 0.092257 0.344257 1.241794 3 6 0 1.183682 0.283530 2.086433 4 6 0 0.907745 -1.570063 3.119987 5 6 0 -0.266141 -2.063270 2.584219 6 6 0 -0.362220 -2.421707 1.253579 7 1 0 -0.978590 -0.529729 -0.376315 8 1 0 -0.777170 0.873560 1.591859 9 1 0 -1.181282 -1.841047 3.105510 10 1 0 0.495948 -2.849690 0.768919 11 1 0 -1.307697 -2.740493 0.856396 12 1 0 0.778582 -0.951108 -0.289720 13 1 0 1.257124 0.969552 2.909407 14 1 0 2.126739 -0.047027 1.691603 15 1 0 1.844105 -1.945609 2.750242 16 1 0 0.928016 -1.241213 4.142118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412797 1.381416 0.000000 4 C 3.225177 2.803079 2.140136 0.000000 5 C 2.803079 2.779702 2.803079 1.381416 0.000000 6 C 2.140136 2.803079 3.225177 2.412797 1.381416 7 H 1.073921 2.128107 3.376675 4.106663 3.409412 8 H 2.106580 1.076388 2.106580 3.338473 3.141798 9 H 3.338473 3.141798 3.338473 2.106580 1.076388 10 H 2.417822 3.253902 3.467836 2.708236 2.120035 11 H 2.572168 3.409412 4.106663 3.376675 2.128107 12 H 1.074484 2.120035 2.708236 3.467836 3.253902 13 H 3.376675 2.128107 1.073921 2.572168 3.409412 14 H 2.708236 2.120035 1.074484 2.417822 3.253902 15 H 3.467836 3.253902 2.417822 1.074484 2.120035 16 H 4.106663 3.409412 2.572168 1.073921 2.128107 6 7 8 9 10 6 C 0.000000 7 H 2.572168 0.000000 8 H 3.338473 2.425592 0.000000 9 H 2.106580 3.726090 3.134252 0.000000 10 H 1.074484 2.977926 4.020031 3.047970 0.000000 11 H 1.073921 2.552522 3.726090 2.425592 1.809064 12 H 2.417822 1.809064 3.047970 4.020031 2.192079 13 H 4.106663 4.247614 2.425592 3.726090 4.443837 14 H 3.467836 3.761961 3.047970 4.020031 3.371312 15 H 2.708236 4.443837 4.020031 3.047970 2.561353 16 H 3.376675 4.955562 3.726090 2.425592 3.761961 11 12 13 14 15 11 H 0.000000 12 H 2.977926 0.000000 13 H 4.955562 3.761961 0.000000 14 H 4.443837 2.561353 1.809064 0.000000 15 H 3.761961 3.371312 2.977926 2.192079 0.000000 16 H 4.247614 4.443837 2.552522 2.977926 1.809064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206398 1.070068 0.178313 2 6 0 0.000000 1.389851 -0.413846 3 6 0 -1.206398 1.070068 0.178313 4 6 0 -1.206398 -1.070068 0.178313 5 6 0 0.000000 -1.389851 -0.413846 6 6 0 1.206398 -1.070068 0.178313 7 1 0 2.123807 1.276261 -0.340485 8 1 0 0.000000 1.567126 -1.475535 9 1 0 0.000000 -1.567126 -1.475535 10 1 0 1.280677 -1.096040 1.249912 11 1 0 2.123807 -1.276261 -0.340485 12 1 0 1.280677 1.096040 1.249912 13 1 0 -2.123807 1.276261 -0.340485 14 1 0 -1.280677 1.096040 1.249912 15 1 0 -1.280677 -1.096040 1.249912 16 1 0 -2.123807 -1.276261 -0.340485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350219 3.7583918 2.3800874 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03911 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77577 -0.72499 -0.66475 -0.62743 -0.61198 Alpha occ. eigenvalues -- -0.56340 -0.54068 -0.52284 -0.50449 -0.48520 Alpha occ. eigenvalues -- -0.47658 -0.31344 -0.29217 Alpha virt. eigenvalues -- 0.14566 0.17063 0.26437 0.28734 0.30573 Alpha virt. eigenvalues -- 0.31835 0.34067 0.35698 0.37639 0.38683 Alpha virt. eigenvalues -- 0.38921 0.42534 0.43027 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84111 0.87181 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98628 1.00495 1.01009 1.07040 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12975 1.16180 1.18649 Alpha virt. eigenvalues -- 1.25691 1.25779 1.31744 1.32580 1.32648 Alpha virt. eigenvalues -- 1.36830 1.37287 1.37372 1.40828 1.41330 Alpha virt. eigenvalues -- 1.43841 1.46685 1.47382 1.61219 1.78617 Alpha virt. eigenvalues -- 1.84882 1.86650 1.97394 2.11058 2.63479 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342129 0.439159 -0.105778 -0.020013 -0.032974 0.081174 2 C 0.439159 5.282087 0.439159 -0.032974 -0.085985 -0.032974 3 C -0.105778 0.439159 5.342129 0.081174 -0.032974 -0.020013 4 C -0.020013 -0.032974 0.081174 5.342129 0.439159 -0.105778 5 C -0.032974 -0.085985 -0.032974 0.439159 5.282087 0.439159 6 C 0.081174 -0.032974 -0.020013 -0.105778 0.439159 5.342129 7 H 0.392474 -0.044243 0.003246 0.000120 0.000417 -0.009492 8 H -0.043475 0.407747 -0.043475 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043475 0.407747 -0.043475 10 H -0.016286 -0.000074 0.000332 0.000912 -0.054344 0.395191 11 H -0.009492 0.000417 0.000120 0.003246 -0.044243 0.392474 12 H 0.395191 -0.054344 0.000912 0.000332 -0.000074 -0.016286 13 H 0.003246 -0.044243 0.392474 -0.009492 0.000417 0.000120 14 H 0.000912 -0.054344 0.395191 -0.016286 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016286 0.395191 -0.054344 0.000912 16 H 0.000120 0.000417 -0.009492 0.392474 -0.044243 0.003246 7 8 9 10 11 12 1 C 0.392474 -0.043475 0.000474 -0.016286 -0.009492 0.395191 2 C -0.044243 0.407747 -0.000293 -0.000074 0.000417 -0.054344 3 C 0.003246 -0.043475 0.000474 0.000332 0.000120 0.000912 4 C 0.000120 0.000474 -0.043475 0.000912 0.003246 0.000332 5 C 0.000417 -0.000293 0.407747 -0.054344 -0.044243 -0.000074 6 C -0.009492 0.000474 -0.043475 0.395191 0.392474 -0.016286 7 H 0.468269 -0.002368 -0.000007 0.000226 -0.000080 -0.023444 8 H -0.002368 0.469785 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469785 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477478 -0.023444 -0.001577 11 H -0.000080 -0.000007 -0.002368 -0.023444 0.468269 0.000226 12 H -0.023444 0.002375 -0.000006 -0.001577 0.000226 0.477478 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002375 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000332 0.000120 2 C -0.044243 -0.054344 -0.000074 0.000417 3 C 0.392474 0.395191 -0.016286 -0.009492 4 C -0.009492 -0.016286 0.395191 0.392474 5 C 0.000417 -0.000074 -0.054344 -0.044243 6 C 0.000120 0.000332 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468269 -0.023444 0.000226 -0.000080 14 H -0.023444 0.477478 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477478 -0.023444 16 H -0.000080 0.000226 -0.023444 0.468269 Mulliken atomic charges: 1 1 C -0.427195 2 C -0.219438 3 C -0.427195 4 C -0.427195 5 C -0.219438 6 C -0.427195 7 H 0.214975 8 H 0.208735 9 H 0.208735 10 H 0.217572 11 H 0.214975 12 H 0.217572 13 H 0.214975 14 H 0.217572 15 H 0.217572 16 H 0.214975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005351 2 C -0.010702 3 C 0.005351 4 C 0.005351 5 C -0.010702 6 C 0.005351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1576 Tot= 0.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7167 YY= -44.8249 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1782 YY= -5.9299 ZZ= 2.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4138 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4318 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2521 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7700 YYYY= -435.2274 ZZZZ= -89.1496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4812 XXZZ= -68.2340 YYZZ= -76.0085 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288276776584D+02 E-N=-9.960001581668D+02 KE= 2.312124681684D+02 Symmetry A1 KE= 7.439035683707D+01 Symmetry A2 KE= 3.974657482876D+01 Symmetry B1 KE= 4.104579343442D+01 Symmetry B2 KE= 7.602974306814D+01 B after Tr= -0.324216 -1.911947 1.984809 Rot= -0.526932 0.252376 0.809566 -0.057020 Ang= 243.60 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,6,A7,1,D6,0 H,6,B9,1,A8,2,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,6,A10,5,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 Variables: B1=1.38141603 B2=1.38141603 B3=3.22517747 B4=1.38141603 B5=2.14013599 B6=1.07392078 B7=1.0763877 B8=1.0763877 B9=1.07448431 B10=1.07392078 B11=1.07448431 B12=1.07392078 B13=1.07448431 B14=1.07448431 B15=1.07392078 A1=121.69014258 A2=60.01842366 A3=60.01842366 A4=103.3847597 A5=101.06953397 A6=117.44728678 A7=117.44728678 A8=91.38504483 A9=119.63706217 A10=91.38504483 A11=119.63706217 A12=118.83477918 A13=118.83477918 A14=119.63706217 D1=42.38224996 D2=120.67591693 D3=64.75096574 D4=-124.36762827 D5=-93.85171398 D6=93.85171398 D7=-120.10919276 D8=-176.0014844 D9=120.10919276 D10=-176.0014844 D11=34.41915392 D12=-34.41915392 D13=176.0014844 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\14-Dec-2010\0\\# o pt=qst2 freq rhf/3-21g geom=connectivity\\Title Card Required\\0,1\C,- 0.0862833899,-0.5681145363,0.220025135\C,0.0922571995,0.3442572824,1.2 417937806\C,1.1836818215,0.2835303953,2.0864326279\C,0.9077450593,-1.5 700625616,3.1199867381\C,-0.2661414572,-2.0632697919,2.5842187686\C,-0 .3622201521,-2.4217074932,1.2535792451\H,-0.9785899063,-0.5297288629,- 0.3763149278\H,-0.7771699771,0.8735598036,1.591859059\H,-1.1812823203, -1.8410469314,3.1055101214\H,0.4959478145,-2.8496899253,0.7689192395\H ,-1.307697324,-2.7404933391,0.8563962251\H,0.7785818369,-0.9511084205, -0.2897202587\H,1.2571236939,0.9695516992,2.9094070574\H,2.1267392846, -0.0470273898,1.6916026464\H,1.8441052622,-1.9456088946,2.7502421446\H ,0.9280162762,-1.241212777,4.1421182103\\Version=EM64L-G09RevB.01\Stat e=1-A1\HF=-231.6028022\RMSD=1.047e-09\RMSF=8.088e-05\Dipole=0.0521258, -0.0219515,-0.0254516\Quadrupole=2.0263941,-2.7565568,0.7301627,-0.661 894,0.5309992,2.7863955\PG=C02V [SGV(C2H2),X(C4H8)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 1 minutes 34.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 00:19:35 2010. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0862833899,-0.5681145363,0.220025135 C,0,0.0922571995,0.3442572824,1.2417937806 C,0,1.1836818215,0.2835303953,2.0864326279 C,0,0.9077450593,-1.5700625616,3.1199867381 C,0,-0.2661414572,-2.0632697919,2.5842187686 C,0,-0.3622201521,-2.4217074932,1.2535792451 H,0,-0.9785899063,-0.5297288629,-0.3763149278 H,0,-0.7771699771,0.8735598036,1.591859059 H,0,-1.1812823203,-1.8410469314,3.1055101214 H,0,0.4959478145,-2.8496899253,0.7689192395 H,0,-1.307697324,-2.7404933391,0.8563962251 H,0,0.7785818369,-0.9511084205,-0.2897202587 H,0,1.2571236939,0.9695516992,2.9094070574 H,0,2.1267392846,-0.0470273898,1.6916026464 H,0,1.8441052622,-1.9456088946,2.7502421446 H,0,0.9280162762,-1.241212777,4.1421182103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0745 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0745 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6371 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8348 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7144 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6901 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4473 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4473 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3848 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6371 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8348 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0695 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.385 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7144 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3848 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.385 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0695 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8348 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6371 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7144 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4473 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4473 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8348 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6371 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7144 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3848 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0695 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.385 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3848 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.385 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0695 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0015 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.3988 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4192 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9782 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.751 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0015 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4192 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8517 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.3988 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9782 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1092 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3676 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3676 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5232 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1092 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5232 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.751 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8517 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4192 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9782 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0015 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3988 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4192 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0015 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9782 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3988 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.751 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8517 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1092 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3676 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3676 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5232 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1092 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5232 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.751 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8517 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 -0.086283 -0.568115 0.220025 2 6 0 0.092257 0.344257 1.241794 3 6 0 1.183682 0.283530 2.086433 4 6 0 0.907745 -1.570063 3.119987 5 6 0 -0.266141 -2.063270 2.584219 6 6 0 -0.362220 -2.421707 1.253579 7 1 0 -0.978590 -0.529729 -0.376315 8 1 0 -0.777170 0.873560 1.591859 9 1 0 -1.181282 -1.841047 3.105510 10 1 0 0.495948 -2.849690 0.768919 11 1 0 -1.307697 -2.740493 0.856396 12 1 0 0.778582 -0.951108 -0.289720 13 1 0 1.257124 0.969552 2.909407 14 1 0 2.126739 -0.047027 1.691603 15 1 0 1.844105 -1.945609 2.750242 16 1 0 0.928016 -1.241213 4.142118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412797 1.381416 0.000000 4 C 3.225177 2.803079 2.140136 0.000000 5 C 2.803079 2.779702 2.803079 1.381416 0.000000 6 C 2.140136 2.803079 3.225177 2.412797 1.381416 7 H 1.073921 2.128107 3.376675 4.106663 3.409412 8 H 2.106580 1.076388 2.106580 3.338473 3.141798 9 H 3.338473 3.141798 3.338473 2.106580 1.076388 10 H 2.417822 3.253902 3.467836 2.708236 2.120035 11 H 2.572168 3.409412 4.106663 3.376675 2.128107 12 H 1.074484 2.120035 2.708236 3.467836 3.253902 13 H 3.376675 2.128107 1.073921 2.572168 3.409412 14 H 2.708236 2.120035 1.074484 2.417822 3.253902 15 H 3.467836 3.253902 2.417822 1.074484 2.120035 16 H 4.106663 3.409412 2.572168 1.073921 2.128107 6 7 8 9 10 6 C 0.000000 7 H 2.572168 0.000000 8 H 3.338473 2.425592 0.000000 9 H 2.106580 3.726090 3.134252 0.000000 10 H 1.074484 2.977926 4.020031 3.047970 0.000000 11 H 1.073921 2.552522 3.726090 2.425592 1.809064 12 H 2.417822 1.809064 3.047970 4.020031 2.192079 13 H 4.106663 4.247614 2.425592 3.726090 4.443837 14 H 3.467836 3.761961 3.047970 4.020031 3.371312 15 H 2.708236 4.443837 4.020031 3.047970 2.561353 16 H 3.376675 4.955562 3.726090 2.425592 3.761961 11 12 13 14 15 11 H 0.000000 12 H 2.977926 0.000000 13 H 4.955562 3.761961 0.000000 14 H 4.443837 2.561353 1.809064 0.000000 15 H 3.761961 3.371312 2.977926 2.192079 0.000000 16 H 4.247614 4.443837 2.552522 2.977926 1.809064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206398 1.070068 0.178313 2 6 0 0.000000 1.389851 -0.413846 3 6 0 -1.206398 1.070068 0.178313 4 6 0 -1.206398 -1.070068 0.178313 5 6 0 0.000000 -1.389851 -0.413846 6 6 0 1.206398 -1.070068 0.178313 7 1 0 2.123807 1.276261 -0.340485 8 1 0 0.000000 1.567126 -1.475535 9 1 0 0.000000 -1.567126 -1.475535 10 1 0 1.280677 -1.096040 1.249912 11 1 0 2.123807 -1.276261 -0.340485 12 1 0 1.280677 1.096040 1.249912 13 1 0 -2.123807 1.276261 -0.340485 14 1 0 -1.280677 1.096040 1.249912 15 1 0 -1.280677 -1.096040 1.249912 16 1 0 -2.123807 -1.276261 -0.340485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350219 3.7583918 2.3800874 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.8276776584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687656. SCF Done: E(RHF) = -231.602802209 A.U. after 1 cycles Convg = 0.1022D-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=4652847. 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= 8.25D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-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= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-13 3.03D-07. Inverted reduced A of dimension 30 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=4653183. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.36D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.68D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03911 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77577 -0.72499 -0.66475 -0.62743 -0.61198 Alpha occ. eigenvalues -- -0.56340 -0.54068 -0.52284 -0.50449 -0.48520 Alpha occ. eigenvalues -- -0.47658 -0.31344 -0.29217 Alpha virt. eigenvalues -- 0.14566 0.17063 0.26437 0.28734 0.30573 Alpha virt. eigenvalues -- 0.31835 0.34067 0.35698 0.37639 0.38683 Alpha virt. eigenvalues -- 0.38921 0.42534 0.43027 0.48107 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63307 0.84111 0.87181 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98628 1.00495 1.01009 1.07040 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12975 1.16180 1.18649 Alpha virt. eigenvalues -- 1.25691 1.25779 1.31744 1.32580 1.32648 Alpha virt. eigenvalues -- 1.36830 1.37287 1.37372 1.40828 1.41330 Alpha virt. eigenvalues -- 1.43841 1.46685 1.47382 1.61219 1.78617 Alpha virt. eigenvalues -- 1.84882 1.86650 1.97394 2.11058 2.63479 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342129 0.439159 -0.105778 -0.020013 -0.032974 0.081174 2 C 0.439159 5.282087 0.439159 -0.032974 -0.085985 -0.032974 3 C -0.105778 0.439159 5.342129 0.081174 -0.032974 -0.020013 4 C -0.020013 -0.032974 0.081174 5.342129 0.439159 -0.105778 5 C -0.032974 -0.085985 -0.032974 0.439159 5.282087 0.439159 6 C 0.081174 -0.032974 -0.020013 -0.105778 0.439159 5.342129 7 H 0.392474 -0.044243 0.003246 0.000120 0.000417 -0.009492 8 H -0.043475 0.407747 -0.043475 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043475 0.407747 -0.043475 10 H -0.016286 -0.000074 0.000332 0.000912 -0.054344 0.395191 11 H -0.009492 0.000417 0.000120 0.003246 -0.044243 0.392474 12 H 0.395191 -0.054344 0.000912 0.000332 -0.000074 -0.016286 13 H 0.003246 -0.044243 0.392474 -0.009492 0.000417 0.000120 14 H 0.000912 -0.054344 0.395191 -0.016286 -0.000074 0.000332 15 H 0.000332 -0.000074 -0.016286 0.395191 -0.054344 0.000912 16 H 0.000120 0.000417 -0.009492 0.392474 -0.044243 0.003246 7 8 9 10 11 12 1 C 0.392474 -0.043475 0.000474 -0.016286 -0.009492 0.395191 2 C -0.044243 0.407747 -0.000293 -0.000074 0.000417 -0.054344 3 C 0.003246 -0.043475 0.000474 0.000332 0.000120 0.000912 4 C 0.000120 0.000474 -0.043475 0.000912 0.003246 0.000332 5 C 0.000417 -0.000293 0.407747 -0.054344 -0.044243 -0.000074 6 C -0.009492 0.000474 -0.043475 0.395191 0.392474 -0.016286 7 H 0.468269 -0.002368 -0.000007 0.000226 -0.000080 -0.023444 8 H -0.002368 0.469785 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469785 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477478 -0.023444 -0.001577 11 H -0.000080 -0.000007 -0.002368 -0.023444 0.468269 0.000226 12 H -0.023444 0.002375 -0.000006 -0.001577 0.000226 0.477478 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001748 15 H -0.000004 -0.000006 0.002375 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000912 0.000332 0.000120 2 C -0.044243 -0.054344 -0.000074 0.000417 3 C 0.392474 0.395191 -0.016286 -0.009492 4 C -0.009492 -0.016286 0.395191 0.392474 5 C 0.000417 -0.000074 -0.054344 -0.044243 6 C 0.000120 0.000332 0.000912 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001748 -0.000069 -0.000004 13 H 0.468269 -0.023444 0.000226 -0.000080 14 H -0.023444 0.477478 -0.001577 0.000226 15 H 0.000226 -0.001577 0.477478 -0.023444 16 H -0.000080 0.000226 -0.023444 0.468269 Mulliken atomic charges: 1 1 C -0.427195 2 C -0.219438 3 C -0.427195 4 C -0.427195 5 C -0.219438 6 C -0.427195 7 H 0.214975 8 H 0.208735 9 H 0.208735 10 H 0.217572 11 H 0.214975 12 H 0.217572 13 H 0.214975 14 H 0.217572 15 H 0.217572 16 H 0.214975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005351 2 C -0.010702 3 C 0.005351 4 C 0.005351 5 C -0.010702 6 C 0.005351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064383 2 C -0.168872 3 C 0.064383 4 C 0.064383 5 C -0.168872 6 C 0.064383 7 H 0.004966 8 H 0.022856 9 H 0.022856 10 H 0.003659 11 H 0.004966 12 H 0.003659 13 H 0.004966 14 H 0.003659 15 H 0.003659 16 H 0.004966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073008 2 C -0.146015 3 C 0.073008 4 C 0.073008 5 C -0.146015 6 C 0.073008 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): = 587.8138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1576 Tot= 0.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7167 YY= -44.8249 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1782 YY= -5.9299 ZZ= 2.7518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4138 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4318 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2521 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7700 YYYY= -435.2274 ZZZZ= -89.1496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4812 XXZZ= -68.2340 YYZZ= -76.0085 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288276776584D+02 E-N=-9.960001581627D+02 KE= 2.312124681666D+02 Symmetry A1 KE= 7.439035683414D+01 Symmetry A2 KE= 3.974657483098D+01 Symmetry B1 KE= 4.104579343515D+01 Symmetry B2 KE= 7.602974306629D+01 Exact polarizability: 74.235 0.000 63.755 0.000 0.000 50.346 Approx polarizability: 74.160 0.000 59.563 0.000 0.000 47.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.5577 -3.1513 -0.0020 0.0009 0.0010 8.8431 Low frequencies --- 9.1576 155.7918 382.0189 ****** 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 B1 A2 A1 Frequencies -- -839.5577 155.7918 382.0189 Red. masses -- 8.4675 2.2265 5.3982 Frc consts -- 3.5165 0.0318 0.4642 IR Inten -- 1.6127 0.0000 0.0609 Raman Activ -- 26.9951 0.1947 42.1743 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.1800 441.9432 459.4404 Red. masses -- 4.5461 2.1423 2.1560 Frc consts -- 0.4183 0.2465 0.2681 IR Inten -- 0.0000 12.1883 0.0035 Raman Activ -- 21.0883 18.1898 1.8140 Depolar (P) -- 0.7500 0.7500 0.1169 Depolar (U) -- 0.8571 0.8571 0.2093 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 460.2880 494.5436 858.7580 Red. masses -- 1.7192 1.8155 1.4354 Frc consts -- 0.2146 0.2616 0.6237 IR Inten -- 2.7929 0.0407 0.1263 Raman Activ -- 0.6295 8.1718 5.1338 Depolar (P) -- 0.7500 0.1994 0.7300 Depolar (U) -- 0.8571 0.3325 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.8039 872.1894 886.4374 Red. masses -- 1.2589 1.4568 1.0891 Frc consts -- 0.5560 0.6529 0.5042 IR Inten -- 16.3383 71.8380 6.9461 Raman Activ -- 1.1724 6.2564 0.5899 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 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.04 2 6 0.07 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.04 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.04 5 6 0.07 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.04 7 1 0.06 -0.30 0.04 0.01 -0.38 -0.04 -0.07 -0.36 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.19 0.02 11 1 0.06 0.30 0.04 -0.01 -0.38 0.04 -0.07 0.36 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.19 0.02 13 1 0.06 0.30 -0.04 -0.01 -0.38 -0.04 -0.07 0.36 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.19 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.30 -0.04 0.01 -0.38 0.04 -0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.6942 1085.7394 1105.9824 Red. masses -- 1.2290 1.0425 1.8261 Frc consts -- 0.6978 0.7241 1.3161 IR Inten -- 0.0000 0.0000 2.6487 Raman Activ -- 0.7870 3.8524 7.1182 Depolar (P) -- 0.7500 0.7500 0.0486 Depolar (U) -- 0.8571 0.8571 0.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.8379 1131.3530 1160.8347 Red. masses -- 1.0766 1.9140 1.2627 Frc consts -- 0.7955 1.4434 1.0025 IR Inten -- 0.2041 26.3242 0.1525 Raman Activ -- 0.0001 0.1117 19.4706 Depolar (P) -- 0.7500 0.7500 0.3185 Depolar (U) -- 0.8571 0.8571 0.4831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5847 1188.6784 1198.4343 Red. masses -- 1.2216 1.2168 1.2361 Frc consts -- 0.9728 1.0130 1.0460 IR Inten -- 31.4342 0.0000 0.0000 Raman Activ -- 2.9638 5.3210 6.8984 Depolar (P) -- 0.7500 0.1503 0.7500 Depolar (U) -- 0.8571 0.2614 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.9871 1396.7581 1403.3404 Red. masses -- 1.2696 1.4486 2.0923 Frc consts -- 1.1115 1.6650 2.4277 IR Inten -- 20.5269 3.5428 2.1092 Raman Activ -- 3.2740 7.0444 2.6153 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 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.9600 1423.7267 1583.0237 Red. masses -- 1.8747 1.3468 1.3346 Frc consts -- 2.2207 1.6085 1.9705 IR Inten -- 0.1072 0.0000 10.4253 Raman Activ -- 9.9094 8.8789 0.0188 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 A1 Frequencies -- 1599.7162 1671.4284 1687.1418 Red. masses -- 1.1981 1.2691 1.2401 Frc consts -- 1.8065 2.0889 2.0797 IR Inten -- 0.0000 0.5760 8.4577 Raman Activ -- 9.3294 3.5385 10.5098 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 0.01 0.00 0.03 0.06 -0.01 0.04 -0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.06 0.01 -0.04 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.16 -0.01 0.33 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.32 -0.07 -0.06 11 1 0.19 0.03 0.30 0.16 0.03 0.33 0.16 0.01 0.33 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.32 0.07 -0.06 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.16 -0.01 0.33 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.32 0.07 -0.06 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.32 -0.07 -0.06 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.16 0.01 0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.1760 1747.7407 3301.3522 Red. masses -- 1.5076 2.8556 1.0592 Frc consts -- 2.5284 5.1392 6.8013 IR Inten -- 0.0570 0.0000 0.0000 Raman Activ -- 23.4514 22.2975 26.1548 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 0.12 -0.02 0.03 0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.07 0.02 -0.02 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.25 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 0.02 0.00 0.40 11 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 0.25 -0.05 -0.15 12 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 -0.02 0.00 -0.40 13 1 -0.08 0.06 0.27 0.00 0.01 0.20 -0.25 0.05 -0.15 14 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 -0.02 0.00 0.40 15 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 0.02 0.00 -0.40 16 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 0.25 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.5437 3307.1319 3307.7386 Red. masses -- 1.0683 1.0813 1.0782 Frc consts -- 6.8605 6.9681 6.9507 IR Inten -- 0.0212 27.7653 31.3161 Raman Activ -- 19.7734 76.4545 3.2090 Depolar (P) -- 0.7500 0.7070 0.7500 Depolar (U) -- 0.8571 0.8284 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.23 -0.05 0.13 0.15 0.03 -0.09 -0.14 -0.03 0.09 8 1 0.00 0.09 -0.50 0.00 -0.11 0.64 0.00 -0.08 0.45 9 1 0.00 0.09 0.50 0.00 0.11 0.64 0.00 -0.08 -0.45 10 1 0.01 0.00 0.22 0.00 0.00 0.06 0.02 0.00 0.34 11 1 0.23 -0.05 -0.13 0.15 -0.03 -0.09 0.14 -0.03 -0.09 12 1 -0.01 0.00 -0.22 0.00 0.00 0.06 -0.02 0.00 -0.34 13 1 0.23 -0.05 0.13 -0.15 0.03 -0.09 0.14 -0.03 0.09 14 1 0.01 0.00 -0.22 0.00 0.00 0.06 0.02 0.00 -0.34 15 1 -0.01 0.00 0.22 0.00 0.00 0.06 -0.02 0.00 0.34 16 1 -0.23 -0.05 -0.13 -0.15 -0.03 -0.09 -0.14 -0.03 -0.09 37 38 39 B1 A1 A2 Frequencies -- 3316.2191 3323.3736 3379.0465 Red. masses -- 1.0557 1.0646 1.1148 Frc consts -- 6.8406 6.9278 7.4998 IR Inten -- 30.2857 1.2430 0.0000 Raman Activ -- 0.1380 361.2578 24.2946 Depolar (P) -- 0.7500 0.0798 0.7500 Depolar (U) -- 0.8571 0.1478 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.02 0.00 0.30 11 1 -0.28 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.28 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.02 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.1590 3395.8775 3402.6849 Red. masses -- 1.1147 1.1139 1.1139 Frc consts -- 7.5169 7.5685 7.5989 IR Inten -- 1.7548 13.1219 39.7346 Raman Activ -- 35.8871 92.1778 99.5796 Depolar (P) -- 0.7500 0.7500 0.5856 Depolar (U) -- 0.8571 0.8571 0.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.32 -0.07 0.18 0.31 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 11 1 0.33 -0.07 -0.18 -0.32 0.07 0.18 0.31 -0.06 -0.17 12 1 0.03 0.00 0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 13 1 0.33 -0.07 0.18 -0.32 0.07 -0.18 -0.31 0.06 -0.17 14 1 -0.03 0.00 0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 15 1 0.03 0.00 -0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 16 1 -0.33 -0.07 -0.18 -0.32 -0.07 -0.18 -0.31 -0.06 -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 -- 397.95645 480.18975 758.26679 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21765 0.18037 0.11423 Rotational constants (GHZ): 4.53502 3.75839 2.38009 1 imaginary frequencies ignored. Zero-point vibrational energy 398731.2 (Joules/Mol) 95.29906 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.15 549.64 568.58 635.86 661.03 (Kelvin) 662.25 711.54 1235.56 1245.70 1254.88 1275.38 1412.44 1562.13 1591.26 1611.20 1627.76 1670.18 1672.70 1710.24 1724.28 1753.85 2009.62 2019.09 2040.13 2048.42 2277.62 2301.63 2404.81 2427.42 2427.47 2514.61 4749.90 4750.18 4758.22 4759.09 4771.29 4781.59 4861.69 4867.61 4885.90 4895.70 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157495 Thermal correction to Enthalpy= 0.158440 Thermal correction to Gibbs Free Energy= 0.123681 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445307 Sum of electronic and thermal Enthalpies= -231.444363 Sum of electronic and thermal Free Energies= -231.479122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.830 21.553 73.156 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.052 15.591 8.930 Vibration 1 0.620 1.896 2.600 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.338 0.765 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.129126D-56 -56.888986 -130.991731 Total V=0 0.923897D+13 12.965623 29.854451 Vib (Bot) 0.648433D-69 -69.188135 -159.311569 Vib (Bot) 1 0.129932D+01 0.113717 0.261844 Vib (Bot) 2 0.472621D+00 -0.325487 -0.749462 Vib (Bot) 3 0.452611D+00 -0.344275 -0.792722 Vib (Bot) 4 0.390556D+00 -0.408317 -0.940184 Vib (Bot) 5 0.370378D+00 -0.431354 -0.993230 Vib (Bot) 6 0.369437D+00 -0.432459 -0.995774 Vib (Bot) 7 0.333939D+00 -0.476333 -1.096797 Vib (V=0) 0.463953D+01 0.666474 1.534614 Vib (V=0) 1 0.189221D+01 0.276969 0.637744 Vib (V=0) 2 0.118802D+01 0.074823 0.172287 Vib (V=0) 3 0.117443D+01 0.069827 0.160784 Vib (V=0) 4 0.113446D+01 0.054787 0.126153 Vib (V=0) 5 0.112224D+01 0.050085 0.115325 Vib (V=0) 6 0.112168D+01 0.049868 0.114826 Vib (V=0) 7 0.110126D+01 0.041890 0.096456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681321D+05 4.833352 11.129203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176506 -0.000070348 -0.000033596 2 6 -0.000070149 0.000024407 0.000036595 3 6 0.000132204 -0.000100057 -0.000098704 4 6 0.000137864 -0.000062040 -0.000119902 5 6 -0.000068710 0.000034070 0.000031207 6 6 0.000182165 -0.000032332 -0.000054794 7 1 0.000021833 -0.000012471 -0.000031288 8 1 0.000006429 0.000001128 -0.000004889 9 1 0.000005354 -0.000006090 -0.000000864 10 1 -0.000179760 0.000041381 0.000046557 11 1 0.000019996 -0.000024811 -0.000024407 12 1 -0.000177228 0.000058393 0.000037071 13 1 0.000039847 -0.000000390 -0.000004813 14 1 -0.000130914 0.000089451 0.000105137 15 1 -0.000133446 0.000072440 0.000114622 16 1 0.000038010 -0.000012731 0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182165 RMS 0.000080879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181054 RMS 0.000041417 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 --- -0.07801 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03079 0.03119 0.03763 0.03992 Eigenvalues --- 0.04922 0.04995 0.05485 0.05884 0.06445 Eigenvalues --- 0.06455 0.06620 0.06644 0.06913 0.07536 Eigenvalues --- 0.08518 0.08742 0.10155 0.13076 0.13197 Eigenvalues --- 0.14247 0.16302 0.22101 0.38565 0.38607 Eigenvalues --- 0.38959 0.39045 0.39230 0.39583 0.39758 Eigenvalues --- 0.39797 0.39864 0.40151 0.40244 0.48028 Eigenvalues --- 0.48514 0.57787 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R12 R1 1 0.55521 -0.55521 -0.14994 0.14994 0.14994 R9 D4 D23 D10 D28 1 -0.14994 -0.11743 0.11743 -0.11743 0.11743 Angle between quadratic step and forces= 48.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018313 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R2 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R3 2.03048 -0.00018 0.00000 -0.00045 -0.00045 2.03003 R4 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R5 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R6 4.04427 -0.00001 0.00000 -0.00029 -0.00029 4.04398 R7 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R8 2.03048 -0.00018 0.00000 -0.00045 -0.00045 2.03003 R9 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R10 2.03048 -0.00018 0.00000 -0.00045 -0.00045 2.03003 R11 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R12 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R13 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R14 2.03048 -0.00018 0.00000 -0.00045 -0.00045 2.03003 R15 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R16 4.04427 -0.00001 0.00000 -0.00029 -0.00029 4.04398 A1 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A2 2.07406 0.00002 0.00000 0.00033 0.00033 2.07439 A3 2.00214 -0.00003 0.00000 -0.00049 -0.00049 2.00165 A4 2.12389 -0.00001 0.00000 -0.00010 -0.00010 2.12379 A5 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A6 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A7 1.80440 0.00000 0.00000 0.00001 0.00001 1.80442 A8 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A9 2.07406 0.00002 0.00000 0.00033 0.00033 2.07439 A10 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A11 1.59497 0.00001 0.00000 0.00015 0.00015 1.59512 A12 2.00214 -0.00003 0.00000 -0.00049 -0.00049 2.00165 A13 1.80440 0.00000 0.00000 0.00001 0.00001 1.80442 A14 1.59497 0.00001 0.00000 0.00015 0.00015 1.59512 A15 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A16 2.07406 0.00002 0.00000 0.00033 0.00033 2.07439 A17 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A18 2.00214 -0.00003 0.00000 -0.00049 -0.00049 2.00165 A19 2.12389 -0.00001 0.00000 -0.00010 -0.00010 2.12379 A20 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A21 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A22 2.07406 0.00002 0.00000 0.00033 0.00033 2.07439 A23 2.08806 0.00001 0.00000 0.00004 0.00004 2.08810 A24 2.00214 -0.00003 0.00000 -0.00049 -0.00049 2.00165 A25 1.80440 0.00000 0.00000 0.00001 0.00001 1.80442 A26 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A27 1.59497 0.00001 0.00000 0.00015 0.00015 1.59512 A28 1.80440 0.00000 0.00000 0.00001 0.00001 1.80442 A29 1.59497 0.00001 0.00000 0.00015 0.00015 1.59512 A30 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 D1 3.07181 0.00001 0.00000 0.00014 0.00014 3.07194 D2 0.30367 0.00000 0.00000 0.00012 0.00012 0.30379 D3 -0.60073 0.00000 0.00000 -0.00027 -0.00027 -0.60100 D4 2.91432 -0.00001 0.00000 -0.00028 -0.00028 2.91404 D5 -1.13012 -0.00001 0.00000 -0.00003 -0.00003 -1.13015 D6 -3.07181 -0.00001 0.00000 -0.00014 -0.00014 -3.07194 D7 0.60073 0.00000 0.00000 0.00027 0.00027 0.60100 D8 1.63802 0.00000 0.00000 -0.00002 -0.00002 1.63801 D9 -0.30367 0.00000 0.00000 -0.00012 -0.00012 -0.30379 D10 -2.91432 0.00001 0.00000 0.00028 0.00028 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09630 0.00003 0.00000 0.00039 0.00039 2.09669 D13 -2.17062 0.00000 0.00000 -0.00007 -0.00007 -2.17070 D14 2.17062 0.00000 0.00000 0.00007 0.00007 2.17070 D15 -2.01626 0.00003 0.00000 0.00046 0.00046 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09630 -0.00003 0.00000 -0.00039 -0.00039 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01626 -0.00003 0.00000 -0.00046 -0.00046 2.01580 D20 1.13012 0.00001 0.00000 0.00003 0.00003 1.13015 D21 -1.63802 0.00000 0.00000 0.00002 0.00002 -1.63801 D22 -0.60073 0.00000 0.00000 -0.00027 -0.00027 -0.60100 D23 2.91432 -0.00001 0.00000 -0.00028 -0.00028 2.91404 D24 3.07181 0.00001 0.00000 0.00014 0.00014 3.07194 D25 0.30367 0.00000 0.00000 0.00012 0.00012 0.30379 D26 0.60073 0.00000 0.00000 0.00027 0.00027 0.60100 D27 -3.07181 -0.00001 0.00000 -0.00014 -0.00014 -3.07194 D28 -2.91432 0.00001 0.00000 0.00028 0.00028 -2.91404 D29 -0.30367 0.00000 0.00000 -0.00012 -0.00012 -0.30379 D30 1.13012 0.00001 0.00000 0.00003 0.00003 1.13015 D31 -1.63802 0.00000 0.00000 0.00002 0.00002 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09630 -0.00003 0.00000 -0.00039 -0.00039 -2.09669 D34 2.17062 0.00000 0.00000 0.00007 0.00007 2.17070 D35 -2.17062 0.00000 0.00000 -0.00007 -0.00007 -2.17070 D36 2.01626 -0.00003 0.00000 -0.00046 -0.00046 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09630 0.00003 0.00000 0.00039 0.00039 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01626 0.00003 0.00000 0.00046 0.00046 -2.01580 D41 -1.13012 -0.00001 0.00000 -0.00003 -0.00003 -1.13015 D42 1.63802 0.00000 0.00000 -0.00002 -0.00002 1.63801 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-2.816283D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0745 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = -0.0002 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0745 -DE/DX = -0.0002 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 -DE/DX = -0.0002 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6371 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8348 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7144 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6901 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4473 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4473 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3848 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6371 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8348 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0695 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.385 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7144 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3848 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.385 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0695 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8348 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6371 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7144 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6901 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4473 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4473 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8348 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6371 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7144 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3848 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0695 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.385 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3848 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.385 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0695 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0015 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.3988 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4192 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9782 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.751 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0015 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4192 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8517 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.3988 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9782 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1092 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3676 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3676 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5232 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1092 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5232 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.751 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8517 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4192 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9782 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0015 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3988 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4192 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0015 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9782 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3988 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.751 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8517 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1092 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3676 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3676 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5232 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1092 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5232 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.751 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RHF\3-21G\C6H10\SCAN-USER-1\14-Dec-2010\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Ca rd Required\\0,1\C,-0.0862833899,-0.5681145363,0.220025135\C,0.0922571 995,0.3442572824,1.2417937806\C,1.1836818215,0.2835303953,2.0864326279 \C,0.9077450593,-1.5700625616,3.1199867381\C,-0.2661414572,-2.06326979 19,2.5842187686\C,-0.3622201521,-2.4217074932,1.2535792451\H,-0.978589 9063,-0.5297288629,-0.3763149278\H,-0.7771699771,0.8735598036,1.591859 059\H,-1.1812823203,-1.8410469314,3.1055101214\H,0.4959478145,-2.84968 99253,0.7689192395\H,-1.307697324,-2.7404933391,0.8563962251\H,0.77858 18369,-0.9511084205,-0.2897202587\H,1.2571236939,0.9695516992,2.909407 0574\H,2.1267392846,-0.0470273898,1.6916026464\H,1.8441052622,-1.94560 88946,2.7502421446\H,0.9280162762,-1.241212777,4.1421182103\\Version=E M64L-G09RevB.01\State=1-A1\HF=-231.6028022\RMSD=1.022e-10\RMSF=8.088e- 05\ZeroPoint=0.1518687\Thermal=0.1574953\Dipole=0.0521258,-0.0219515,- 0.0254516\DipoleDeriv=0.1059296,0.13727,-0.0715982,-0.0626376,-0.00254 45,-0.0257719,0.0367487,-0.0741189,0.0897635,0.0338014,-0.3041823,0.06 67799,-0.1007789,-0.3365684,0.1892774,-0.0260336,0.3276798,-0.2038482, 0.0502982,0.1290256,-0.0811718,-0.00884,0.0530217,0.1016996,-0.0353922 ,-0.0797855,0.0898286,0.010454,-0.1371158,0.0438637,-0.0026605,0.10468 04,-0.0840489,-0.008032,0.0983466,0.0780141,0.0896061,0.074903,-0.1441 687,-0.1285004,-0.494433,0.2801739,-0.0513552,0.1417714,-0.1017882,0.0 827363,-0.1328145,0.0909399,0.0705034,0.1241228,-0.0161922,-0.0112908, 0.0312443,-0.0137106,-0.029146,0.0232457,-0.0803784,0.042493,0.0852129 ,0.032936,-0.0799589,0.0074252,-0.041169,-0.0614571,0.1418708,0.004037 2,0.061229,0.0681967,-0.054704,0.0408342,-0.1095753,0.0618299,-0.08695 89,-0.0190547,0.09482,0.061587,0.1403382,-0.0878659,0.058023,-0.032994 5,0.0151901,-0.0532489,0.0687679,0.0466469,0.0015063,0.0226389,-0.0645 012,0.0298056,-0.0524294,0.0415868,-0.0582484,-0.0669955,-0.0503982,-0 .0737369,0.0114737,-0.062566,-0.0283892,-0.040394,0.0616726,-0.0507094 ,0.0373885,0.074443,0.0576832,0.0746197,-0.0243022,0.0070531,-0.023834 9,-0.0129336,0.0382111,-0.0260783,-0.0117844,-0.0432941,-0.0356845,-0. 113526,-0.0131308,-0.0866328,0.0123713,-0.0682669,-0.0040366,0.0256013 ,0.0371368,0.0409571,-0.0699478,0.0649431,-0.0285901,0.0382865,-0.0546 713,0.0608586,0.0019441,0.0666521,0.0616615,0.0026643,0.0468335,-0.051 2325,0.0039865,0.0516705,0.0169478,-0.0095763,0.0216577,0.0823069,-0.0 03325,-0.0306582,-0.0268793,-0.1190795\Polar=57.1867675,5.9356797,63.3 81066,8.8915117,0.9136975,67.767696\PolarDeriv=-0.9485657,2.1608429,0. 942342,2.3002566,-0.4830219,1.5548583,-4.3528379,1.9618413,7.0854595,- 3.2888255,1.6951801,7.2053002,2.0263531,0.5139563,-1.2033474,-1.499357 3,4.4149458,-8.361033,3.6932864,-3.6308888,-2.9479162,-0.920682,-2.997 8682,-0.2463744,-0.6419373,-1.7251968,3.898433,1.3606279,-5.0536085,0. 141766,2.0431051,-0.6536527,-6.9362813,4.1249823,-2.8418093,3.003008,- 2.2068678,4.4964861,5.8322928,0.3740469,2.0887991,-0.4892268,7.3189917 ,3.7034369,4.9713745,2.1931406,-4.1149199,-1.2878164,-2.4526728,-1.610 7638,-0.2876985,-3.2344881,3.3538994,-2.4644892,-5.3386753,-1.3604222, -1.2922979,0.8972211,-1.3526842,6.5573777,-4.4653255,-1.7664196,-5.353 1553,-5.376728,4.2577505,-0.7406161,3.3468211,-1.4525291,1.4270846,1.7 885333,-4.5040353,2.0438996,4.8206431,0.0303847,0.4384556,-1.4922519,1 .7445606,-5.7710589,0.9955588,0.8374798,-1.5154632,4.0855279,4.0796573 ,-2.8728977,3.0185263,4.8827757,4.4453991,0.4372788,-1.0735216,-5.5674 271,0.171918,1.2165428,-1.3980592,2.9304174,-0.7736954,-0.4350179,3.66 30692,-2.9373998,-11.3059408,-0.2628597,-1.4685545,-3.9808533,-4.14248 04,-3.0569728,1.0503448,-1.2992426,-0.2887265,7.5767741,-4.6536843,0.5 779391,-0.4645498,-3.8984262,0.6955321,-3.3047142,0.4269298,-1.4531124 ,-0.0250213,0.668936,-1.0809315,-0.6495115,-2.1357762,0.577236,0.34109 84,-3.1750701,0.3188424,-4.7209329,-4.6375001,3.5504073,-2.6431932,0.8 487992,-0.5891402,-0.2548376,1.3917182,-2.2663994,3.1800261,0.0641928, 0.8006189,0.2700689,1.2531514,-1.1504657,1.2274587,-1.406325,1.0881818 ,0.4374863,-5.9468438,-0.373405,-0.0616413,3.3147439,0.0988469,-1.9944 824,1.1988933,-1.2487883,0.1239074,-1.0565229,0.5323085,0.3790289,2.01 39356,0.2493365,-0.1171919,-2.3246309,-0.0602619,2.7721912,2.1932179,- 2.3483754,2.1021765,-1.7650974,1.2963239,1.3112105,-1.5299263,1.749009 ,-2.55095,0.3046925,-1.9143372,0.0602616,-0.2861959,0.3632674,-1.83210 78,1.0759533,-2.0796934,-2.5872877,-6.1230686,-3.394882,-1.8613679,-2. 3121771,-1.0811678,-0.9145839,-1.9363118,-2.335294,-1.4794465,-0.67468 68,-1.3848026,-0.0298372,-1.3147579,-0.7975221,-1.5125097,-1.917623,-1 .6036054,-1.9051584,3.0560029,-0.6622424,0.2057653,-3.0250473,0.646706 6,2.4703927,0.3136986,0.8308692,-1.4608045,0.5610446,-1.2767759,-2.030 0918,-1.5445984,0.3293937,0.6238511,1.7427503,-0.7486354,-4.2551292,1. 2983472,1.3816777,0.1318033,1.0994056,0.5700909,0.2115781,-0.0562812,0 .9110552,4.8351502,0.7373052,3.7256324,1.72295,0.8843979,1.3355311,3.2 259083,1.2266962,3.1836625,4.1656605,7.3247943,0.766982,0.1571173,-1.0 84576,0.2990561,0.469462,-1.4367282,1.063129,-0.3928334,-0.3324801,0.4 974635,0.1405789,-1.5740309,0.2065887,0.4050471,2.1574318,0.0506837,-0 .7454213,6.3455676,-2.3159027,0.8905022,0.8713433,-0.216332,0.5897477, -1.2980914,2.4816532,-1.2620815,0.3504233,-0.5230923,0.0277732,-1.3856 944,0.1919009,-0.667871,1.106692,-0.10452,0.6094453,0.9514231,-0.09514 33,-0.031432,1.8620273,0.05399,0.2456655,0.4085849,0.1941368,1.2513458 ,0.666212,1.2284113,1.6438958,0.2499215,0.0719181,-0.1891826,1.19642,0 .8945939,9.9984123\HyperPolar=-11.0760201,-18.4227843,-4.0316824,15.72 23446,-29.3668377,8.7231957,8.3649802,-6.2312333,11.6867891,31.4210866 \PG=C02V [SGV(C2H2),X(C4H8)]\NImag=1\\0.69585021,-0.12348154,0.2456650 5,0.08599064,0.27081244,0.63223103,-0.11996932,0.05811877,-0.02535287, 0.70410504,0.00272608,-0.16548489,-0.18254463,-0.14510775,0.45147321,- 0.01966581,-0.09557347,-0.28497909,0.08667434,0.22773397,0.57128475,-0 .00950170,-0.04792526,-0.01510655,-0.31355459,0.03759263,-0.12199576,0 .73386060,-0.01189577,0.07573417,-0.01134885,-0.01922460,-0.10691264,- 0.08707515,-0.06663325,0.30481685,-0.05104850,-0.08840253,-0.03290690, -0.11565868,-0.00107330,-0.14996608,0.08086549,0.31346135,0.53506884,- 0.01142604,-0.06737785,-0.00300150,0.03256685,0.01880078,0.04941262,-0 .03765105,0.05596919,-0.05216710,0.74018485,-0.02010598,-0.09920416,-0 .00826755,0.05924511,0.01926812,0.09594796,-0.03513659,0.07995036,-0.0 9160438,-0.05469236,0.17986485,-0.00151361,0.01418744,0.00092062,-0.01 244150,-0.00115273,-0.02674028,0.00824117,-0.02706206,0.00231208,0.053 18584,0.24192318,0.65369659,0.00885795,0.06286956,-0.00278015,-0.02616 892,-0.02122299,-0.05046337,0.01594676,-0.05258005,0.05041739,-0.33083 624,-0.03321373,-0.11482500,0.76030762,0.00474793,0.02786444,0.0065153 8,-0.03333182,-0.03625056,-0.01305485,0.00865067,-0.05012735,0.0409391 4,-0.05811914,-0.06400274,-0.07179737,0.03182726,0.29248257,0.02037663 ,0.11128112,-0.01162771,-0.04493811,-0.02129409,-0.07427089,0.02584189 ,-0.06171105,0.05927530,-0.05125676,0.00568471,-0.17559432,-0.03230349 ,0.17988926,0.67407281,-0.01832189,0.01200493,-0.00268477,-0.00626926, -0.00381157,-0.00493562,0.00256789,-0.00543454,-0.00054502,0.00211319, -0.01319232,-0.04298135,-0.13562071,-0.00666532,-0.02003733,0.73137179 ,0.01364991,0.07449164,-0.00577205,-0.04114680,-0.04575410,-0.04976429 ,0.02133865,-0.03616492,0.04049719,0.02650247,0.04287699,-0.02074721,- 0.03014619,-0.11523102,-0.16126707,-0.00368482,0.25223998,-0.02227193, -0.13118645,-0.01155837,0.05549979,0.04945194,0.07711807,-0.03581979,0 .06842489,-0.07611254,-0.07234988,-0.09877945,-0.01166460,0.04288088,- 0.08281567,-0.31958158,0.02508491,0.30672766,0.59013451,-0.27978497,0. 01608566,-0.14358978,-0.00257057,0.00091191,-0.00123766,0.00296015,-0. 00132802,0.00089521,0.00161888,0.00282506,-0.00017718,-0.00118604,-0.0 0117836,-0.00244158,0.00105387,-0.00252251,0.00537195,0.29403493,0.024 39749,-0.04404731,0.00127186,-0.03012372,0.00350631,-0.02251633,0.0045 4552,-0.00358211,-0.00215642,0.00324017,0.00487408,0.00018599,-0.00214 833,-0.00185775,-0.00493769,0.00632174,-0.00636145,0.01123177,-0.01419 617,0.04959592,-0.14492427,-0.01348588,-0.15430987,-0.02053557,0.00771 573,-0.00593840,-0.00214860,-0.00361015,-0.00440640,-0.00215691,-0.004 14868,0.00021380,0.00166428,0.00164220,0.00387802,-0.00431263,0.003187 17,-0.00830648,0.15740415,0.00637353,0.15759156,0.00669480,-0.00390929 ,-0.00512987,-0.25857309,0.12213314,0.07150094,-0.02339810,0.01522369, 0.01313266,0.00040760,0.00054938,-0.00005583,-0.00062850,0.00052415,-0 .00032986,-0.00005258,0.00004235,0.00050203,0.00080905,-0.00113844,0.0 0121059,0.27441589,0.02301807,-0.00890669,-0.01204157,0.11400303,-0.12 614948,-0.05267515,0.00191090,0.00330252,-0.00115657,0.00020536,0.0015 6171,0.00007488,-0.00041465,0.00198460,-0.00097106,-0.00060043,0.00088 830,-0.00028171,-0.00195095,-0.00262151,0.00262506,-0.13449029,0.12527 937,0.02605521,-0.01398330,-0.00733060,0.07521072,-0.05820714,-0.09620 431,-0.02426477,0.01004895,0.01055308,0.00067965,-0.00013815,0.0000323 8,0.00009849,-0.00160984,-0.00009427,0.00021682,-0.00074013,0.00116599 ,0.00095237,0.00342884,-0.00104087,-0.07409905,0.06871790,0.09438953,0 .00024871,0.00068037,0.00017490,-0.00046960,0.00008565,-0.00023794,0.0 0037326,-0.00023504,0.00015645,-0.02682689,0.01013855,0.01710830,-0.27 968787,0.04753021,0.11990957,0.00481628,-0.00191788,-0.00408257,-0.000 01429,-0.00012663,0.00013805,0.00032919,-0.00026169,0.00000300,0.30059 729,0.00084183,0.00126670,-0.00030039,0.00102445,0.00153505,-0.0017451 2,0.00059031,0.00042814,-0.00080515,-0.01543904,0.00731758,0.00426382, 0.05566032,-0.06641819,-0.04023233,0.01004516,0.00209202,-0.00368011,- 0.00005675,-0.00018241,0.00002376,-0.00021419,-0.00085607,0.00060851,- 0.05206691,0.05121520,-0.00040312,0.00028654,0.00048629,-0.00066629,-0 .00110634,0.00019639,0.00028420,-0.00072063,0.00120030,-0.01524092,0.0 0344119,0.00996682,0.11619979,-0.03470034,-0.13482082,0.03447900,-0.01 212127,-0.01645080,-0.00003451,0.00010753,-0.00013892,-0.00001868,0.00 064083,-0.00012160,-0.12952367,0.04642993,0.14227231,-0.00160164,-0.00 320819,0.00100885,0.00165416,0.00033225,0.00134754,-0.00072922,0.00138 973,-0.00103941,-0.00020766,-0.00256588,-0.00016789,0.00523346,-0.0015 0873,0.00009962,-0.26431363,0.09661162,0.10770550,0.00028918,0.0000479 6,0.00006273,0.00008725,0.00015122,-0.00030003,0.00115013,0.00065346,- 0.00146517,0.27578797,0.00534588,-0.02687749,-0.00012340,0.00586324,0. 00573402,0.00975821,-0.00486741,0.00674864,-0.00839465,-0.00650688,-0. 01316007,0.00348727,0.01450327,0.00616718,0.01183442,0.10021261,-0.086 91749,-0.08468857,0.00002308,-0.00024016,0.00035748,0.00017950,0.00032 342,0.00017167,-0.00048834,0.00665155,-0.00287093,-0.10377047,0.095212 23,-0.00094793,0.01245080,-0.00160352,-0.00284777,-0.00256586,-0.00386 947,0.00234893,-0.00294712,0.00352416,0.00364494,0.00697036,0.00014482 ,0.03219835,-0.01802604,-0.02066611,0.10219184,-0.06528649,-0.11402341 ,-0.00027333,0.00012365,-0.00003697,-0.00018927,-0.00019815,0.00009639 ,-0.00112214,-0.00515810,-0.00446462,-0.12130702,0.06555740,0.13212178 ,-0.00055502,0.00189902,0.00024525,-0.00042466,-0.00028538,-0.00090536 ,0.00027909,-0.00084697,0.00091385,0.00183434,0.00078218,-0.00015828,0 .00177794,0.00168089,0.00274623,-0.30921661,-0.07864402,-0.10124514,0. 00095116,-0.00035187,0.00058823,0.00002380,-0.00006396,-0.00004524,0.0 0136832,0.00024313,-0.00065321,-0.02030591,-0.00969832,-0.01099700,0.3 2340267,-0.00991960,-0.01316080,-0.00285397,0.00284749,0.00334255,0.00 582700,-0.00218479,0.00422260,-0.00587581,-0.00471688,-0.00082549,-0.0 0286634,-0.00166905,0.00359197,0.00707790,-0.08235724,-0.06943009,-0.0 5494791,0.00076987,0.00102653,-0.00047627,0.00012811,-0.00023837,0.000 03964,0.00012573,-0.00462723,0.00197999,0.01321485,0.00651113,0.006177 89,0.08596389,0.07004142,0.00459553,0.00598472,0.00010176,-0.00113221, -0.00133034,-0.00208368,0.00123879,-0.00129479,0.00220507,0.00355714,- 0.00151259,-0.00603721,-0.03962349,-0.01397395,-0.01037257,-0.09166343 ,-0.04141789,-0.09949544,0.00003352,-0.00000089,0.00084579,0.00000134, 0.00009080,-0.00012105,0.00033521,0.00259819,0.00040559,0.01461274,0.0 0576314,0.00751380,0.10905350,0.04534131,0.10777833,-0.26618981,0.0979 0487,0.11261775,0.00613332,-0.00304375,-0.00625633,0.00123842,-0.00181 709,0.00082983,0.00093376,0.00120983,0.00033837,0.00005364,-0.00048213 ,-0.00180289,-0.00365957,-0.00091651,0.00379658,-0.01919286,0.00968158 ,0.01511875,0.00121364,-0.00060661,-0.00182729,-0.00003041,-0.00029396 ,-0.00012501,0.00228858,0.00039796,-0.00111572,0.00020364,-0.00013133, 0.00011378,0.27650788,0.08895488,-0.06919219,-0.05673026,0.01898422,-0 .01464921,-0.02500386,0.00304147,-0.00924305,0.01080994,0.00670440,0.0 0823259,-0.00064075,-0.00540798,-0.00322785,-0.00945793,-0.00868334,-0 .01286114,0.01937138,0.00043106,0.00059491,-0.00077323,0.00057437,0.00 245994,-0.00768596,-0.00017033,0.00029222,-0.00030265,-0.00190437,0.00 031855,0.00215689,-0.00037007,-0.00022563,0.00002074,-0.10119597,0.097 31510,0.10853843,-0.07470427,-0.12987253,0.02986647,-0.00529927,-0.000 74958,-0.00133742,0.00708188,-0.00521829,-0.00441758,-0.00588469,0.000 37723,0.00347771,0.00270459,0.00669293,0.00716523,0.00658699,-0.013561 94,-0.01695439,0.00739903,0.01231697,-0.00210003,-0.00540925,-0.000336 53,0.00003666,0.00002660,0.00024526,-0.00024850,-0.00064129,0.00096082 ,-0.00002294,0.00032494,0.00003405,-0.12227846,0.06750233,0.12929901,- 0.00465057,-0.00036598,-0.00407517,0.00430332,-0.02224472,-0.02036657, -0.06967624,-0.00159871,-0.01800476,-0.00282809,-0.00434793,-0.0015698 4,0.00191549,0.00084030,0.00199900,-0.00021979,0.00182502,-0.00251805, 0.00021552,-0.00061846,-0.00150672,0.00066696,-0.00145077,0.00127529,- 0.00008763,0.00001247,0.00003441,-0.00002414,-0.00042423,0.00012402,0. 00004164,-0.00019297,0.00003542,0.00019036,-0.00009628,-0.00055491,0.0 6406201,0.00126798,-0.00171227,-0.00280564,0.00680542,0.00965096,0.012 15413,-0.01125197,-0.17430143,-0.17397647,-0.00387010,-0.01267453,-0.0 0457600,0.00376538,0.00206694,0.00367453,-0.00054196,0.00249400,-0.005 13012,0.00045313,0.00018706,-0.00017905,-0.00208644,-0.00285791,0.0023 9221,-0.00016373,-0.00012789,0.00017151,-0.00000051,-0.00055158,0.0003 0875,-0.00003771,-0.00052799,0.00024413,0.00024633,-0.00001351,-0.0004 0414,0.00750191,0.18211894,-0.00445704,0.00375644,0.00133449,-0.000162 68,-0.01942890,-0.01895694,-0.01605819,-0.16013148,-0.23416447,0.00386 106,0.00981164,0.00188857,-0.00299900,-0.00157503,-0.00314822,0.000352 33,-0.00212356,0.00443254,-0.00038417,-0.00100112,-0.00031683,0.000936 38,0.00331632,-0.00066237,-0.00002586,0.00008784,-0.00012009,0.0000042 6,0.00055917,-0.00021693,-0.00001894,0.00034284,-0.00015006,-0.0000996 9,0.00011658,0.00082471,0.02156808,0.17382106,0.25504146,0.00090490,-0 .00287864,0.00118129,-0.02168317,0.01306600,0.01733441,-0.29963485,0.0 9029896,0.08961033,-0.00603172,-0.00219519,0.00290566,0.00232747,0.000 87835,0.00185441,-0.00023206,0.00109583,-0.00249679,0.00070867,0.00053 525,-0.00055925,-0.00217300,0.00039644,-0.00387339,0.00022241,-0.00012 550,0.00015465,-0.00003159,-0.00061541,0.00010845,0.00012137,-0.000232 14,0.00004541,0.00020664,-0.00098267,-0.00088951,0.00542877,-0.0016999 7,-0.00249898,0.31733989,-0.00377504,-0.01437611,0.00135645,0.01371961 ,0.00513297,0.01049376,0.07612940,-0.06785297,-0.05804618,-0.01597319, -0.01754045,0.01039826,0.00692959,0.00493556,0.00888563,0.00050381,0.0 0452229,-0.01050576,0.00029241,0.00020781,-0.00013119,0.00263166,0.006 03522,-0.00269686,0.00007865,0.00045846,0.00000164,-0.00039026,-0.0018 0681,0.00058326,0.00018681,-0.00073717,0.00021357,-0.00051156,0.002259 58,-0.00090735,0.02064914,-0.00455188,-0.00714021,-0.09811723,0.083081 73,0.00154060,0.00778050,0.00024830,-0.02913803,0.00622247,0.00728472, 0.10423913,-0.05580347,-0.09776670,0.00936796,0.00852284,-0.00651048,- 0.00393970,-0.00251112,-0.00374432,0.00002211,-0.00192596,0.00525336,0 .00016312,-0.00000883,0.00008508,-0.00515947,-0.00264907,-0.00052517,- 0.00015658,-0.00010459,-0.00017380,0.00002860,0.00072682,-0.00027791,- 0.00007025,0.00047374,-0.00017686,0.00061616,-0.00059000,-0.00006063,0 .02359725,-0.00639975,-0.00715787,-0.10132332,0.04583739,0.10270036,-0 .00020738,0.00066082,0.00011215,0.00024918,-0.00031471,-0.00079814,-0. 00173896,-0.00145530,0.00208026,-0.29437214,0.09094708,0.08995941,-0.0 2756575,0.01286028,0.01498691,0.00164267,-0.00039756,0.00187051,0.0000 6160,-0.00003615,-0.00000611,0.00024078,0.00018536,-0.00010786,-0.0033 3064,-0.00129178,-0.00320924,0.00063626,0.00012107,-0.00158442,0.00045 152,-0.00079699,0.00020567,0.00007324,-0.00001318,-0.00010894,0.000210 11,-0.00007915,-0.00026998,0.00233970,-0.00234938,0.00016590,0.3177488 6,0.00201542,0.01064081,0.00197866,-0.00697111,-0.00267477,-0.00915803 ,0.01153545,-0.02148948,0.00982695,0.11046563,-0.07032278,-0.05189644, -0.02583331,0.00350337,-0.00513738,-0.00041873,-0.00845536,0.01197808, -0.00038883,-0.00059030,0.00051974,-0.00017070,0.00004243,-0.00036546, -0.00356619,0.00529808,-0.00414785,0.00108977,0.00104422,-0.00076353,- 0.00007836,0.00037200,-0.00007446,-0.00021799,-0.00133457,0.00111534,- 0.00009093,-0.00036631,0.00004472,0.00085573,0.00030411,0.00025897,-0. 09652161,0.08606420,-0.00103915,-0.00680472,-0.00088984,0.00391069,0.0 0240029,0.00594431,-0.00579390,0.01191255,-0.00685420,0.08492358,-0.05 556722,-0.10055960,-0.00676217,0.00928977,0.01479692,-0.00013437,0.005 79900,-0.00641023,0.00022840,0.00024188,-0.00026395,-0.00006906,-0.000 21868,0.00022386,-0.00199344,-0.00418517,0.00136960,-0.00050792,-0.001 46528,0.00072511,0.00033659,-0.00032384,0.00017805,0.00000739,0.000966 35,-0.00085498,0.00008281,0.00025360,0.00016825,-0.00147994,0.00120824 ,0.00092413,-0.10163653,0.04804701,0.09930892,-0.00034829,-0.00107725, 0.00038986,0.00067128,0.00038246,0.00059272,-0.00134146,0.00016773,-0. 00043800,-0.06947963,-0.00024720,0.00215170,0.00527367,-0.00825454,-0. 03470423,-0.00565961,-0.00168953,-0.00192800,0.00004572,-0.00002996,-0 .00003672,-0.00006367,-0.00003104,0.00002607,0.00134175,0.00041702,0.0 0018774,0.00008682,-0.00027560,-0.00023195,0.00004671,-0.00084895,-0.0 0140892,0.00002958,0.00013379,-0.00017184,0.00045230,-0.00030858,0.000 25244,0.00018660,-0.00000442,0.00004654,0.00356097,0.00829575,0.029927 05,0.06519728,0.00221244,0.00729911,0.00085351,-0.00470553,-0.00176754 ,-0.00534881,0.00266428,-0.00552932,0.01595686,0.00480745,-0.06621608, -0.09378194,-0.00291911,-0.00548115,-0.02331897,-0.00369798,0.00157036 ,0.00483001,-0.00017058,-0.00050961,0.00035981,0.00002296,-0.00024747, 0.00001913,0.00035757,-0.00434320,0.00291085,-0.00014243,0.00084268,0. 00061630,-0.00037923,0.00066459,-0.00065167,-0.00022365,-0.00072575,0. 00050856,0.00060212,0.00116741,-0.00045632,-0.00027983,-0.00007235,0.0 0017009,-0.00151883,-0.00203563,-0.01155377,0.00337035,0.07538395,-0.0 0082572,-0.00239939,-0.00024406,0.00171171,0.00047820,0.00193049,-0.00 053461,0.00077512,-0.00674327,-0.00804210,-0.10639920,-0.34244644,0.00 675952,-0.00091613,-0.00479518,-0.00221773,-0.00163209,-0.00093910,0.0 0004392,0.00025719,-0.00017252,-0.00013280,0.00013542,-0.00002448,-0.0 0071998,0.00217232,0.00014812,0.00016611,-0.00003145,0.00007206,0.0002 3273,-0.00024110,-0.00062555,0.00006678,0.00024045,-0.00009648,-0.0001 2026,0.00045125,0.00120377,-0.00007345,0.00044935,-0.00010220,-0.00165 960,-0.00222630,-0.00780632,0.00534552,0.10888636,0.36064119\\-0.00017 651,0.00007035,0.00003360,0.00007015,-0.00002441,-0.00003659,-0.000132 20,0.00010006,0.00009870,-0.00013786,0.00006204,0.00011990,0.00006871, -0.00003407,-0.00003121,-0.00018216,0.00003233,0.00005479,-0.00002183, 0.00001247,0.00003129,-0.00000643,-0.00000113,0.00000489,-0.00000535,0 .00000609,0.00000086,0.00017976,-0.00004138,-0.00004656,-0.00002000,0. 00002481,0.00002441,0.00017723,-0.00005839,-0.00003707,-0.00003985,0.0 0000039,0.00000481,0.00013091,-0.00008945,-0.00010514,0.00013345,-0.00 007244,-0.00011462,-0.00003801,0.00001273,-0.00000207\\\@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 11.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 14 00:19:39 2010.