Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125027/Gau-6758.inp" -scrdir="/scratch/webmo-13362/125027/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6759. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Biphenyl -------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 13 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.39621 B2 1.39621 B3 1.3945 B4 1.40266 B5 1.3945 B6 1.08663 B7 1.47665 B8 1.40266 B9 1.3945 B10 1.39621 B11 1.39621 B12 1.3945 B13 1.08663 B14 1.08581 B15 1.08548 B16 1.08581 B17 1.08663 B18 1.08663 B19 1.08581 B20 1.08548 B21 1.08581 A1 119.63249 A2 120.16459 A3 120.69031 A4 120.16459 A5 119.98405 A6 120.67115 A7 120.67115 A8 120.69031 A9 120.16459 A10 119.63249 A11 120.16459 A12 119.98405 A13 120.06754 A14 120.18376 A15 119.76545 A16 119.30663 A17 119.30663 A18 119.76545 A19 120.18376 A20 120.06754 D1 0.01308 D2 -0.02637 D3 0.01308 D4 178.37685 D5 -179.98684 D6 -136.70671 D7 -179.98684 D8 -0.02637 D9 0.01308 D10 0.01308 D11 178.37685 D12 179.44666 D13 -179.98692 D14 -179.46166 D15 -178.40077 D16 -178.40077 D17 -179.46166 D18 -179.98692 D19 179.44666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3962 estimate D2E/DX2 ! ! R2 R(1,6) 1.3945 estimate D2E/DX2 ! ! R3 R(1,22) 1.0858 estimate D2E/DX2 ! ! R4 R(2,3) 1.3962 estimate D2E/DX2 ! ! R5 R(2,21) 1.0855 estimate D2E/DX2 ! ! R6 R(3,4) 1.3945 estimate D2E/DX2 ! ! R7 R(3,20) 1.0858 estimate D2E/DX2 ! ! R8 R(4,5) 1.4027 estimate D2E/DX2 ! ! R9 R(4,19) 1.0866 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,8) 1.4767 estimate D2E/DX2 ! ! R12 R(6,7) 1.0866 estimate D2E/DX2 ! ! R13 R(8,9) 1.4027 estimate D2E/DX2 ! ! R14 R(8,13) 1.4027 estimate D2E/DX2 ! ! R15 R(9,10) 1.3945 estimate D2E/DX2 ! ! R16 R(9,18) 1.0866 estimate D2E/DX2 ! ! R17 R(10,11) 1.3962 estimate D2E/DX2 ! ! R18 R(10,17) 1.0858 estimate D2E/DX2 ! ! R19 R(11,12) 1.3962 estimate D2E/DX2 ! ! R20 R(11,16) 1.0855 estimate D2E/DX2 ! ! R21 R(12,13) 1.3945 estimate D2E/DX2 ! ! R22 R(12,15) 1.0858 estimate D2E/DX2 ! ! R23 R(13,14) 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1646 estimate D2E/DX2 ! ! A2 A(2,1,22) 120.0675 estimate D2E/DX2 ! ! A3 A(6,1,22) 119.7655 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6325 estimate D2E/DX2 ! ! A5 A(1,2,21) 120.1838 estimate D2E/DX2 ! ! A6 A(3,2,21) 120.1838 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1646 estimate D2E/DX2 ! ! A8 A(2,3,20) 120.0675 estimate D2E/DX2 ! ! A9 A(4,3,20) 119.7655 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6903 estimate D2E/DX2 ! ! A11 A(3,4,19) 119.9841 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.3066 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.6577 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.6711 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.6711 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6903 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.9841 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.3066 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.6711 estimate D2E/DX2 ! ! A20 A(5,8,13) 120.6711 estimate D2E/DX2 ! ! A21 A(9,8,13) 118.6577 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.6903 estimate D2E/DX2 ! ! A23 A(8,9,18) 119.3066 estimate D2E/DX2 ! ! A24 A(10,9,18) 119.9841 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.1646 estimate D2E/DX2 ! ! A26 A(9,10,17) 119.7655 estimate D2E/DX2 ! ! A27 A(11,10,17) 120.0675 estimate D2E/DX2 ! ! A28 A(10,11,12) 119.6325 estimate D2E/DX2 ! ! A29 A(10,11,16) 120.1838 estimate D2E/DX2 ! ! A30 A(12,11,16) 120.1838 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.1646 estimate D2E/DX2 ! ! A32 A(11,12,15) 120.0675 estimate D2E/DX2 ! ! A33 A(13,12,15) 119.7655 estimate D2E/DX2 ! ! A34 A(8,13,12) 120.6903 estimate D2E/DX2 ! ! A35 A(8,13,14) 119.3066 estimate D2E/DX2 ! ! A36 A(12,13,14) 119.9841 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0131 estimate D2E/DX2 ! ! D2 D(6,1,2,21) -179.9869 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 179.4467 estimate D2E/DX2 ! ! D4 D(22,1,2,21) -0.5533 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0264 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 178.3768 estimate D2E/DX2 ! ! D7 D(22,1,6,5) -179.4617 estimate D2E/DX2 ! ! D8 D(22,1,6,7) -1.0584 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0131 estimate D2E/DX2 ! ! D10 D(1,2,3,20) 179.4467 estimate D2E/DX2 ! ! D11 D(21,2,3,4) -179.9869 estimate D2E/DX2 ! ! D12 D(21,2,3,20) -0.5533 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0264 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 178.3768 estimate D2E/DX2 ! ! D15 D(20,3,4,5) -179.4617 estimate D2E/DX2 ! ! D16 D(20,3,4,19) -1.0584 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0132 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.9868 estimate D2E/DX2 ! ! D19 D(19,4,5,6) -178.4008 estimate D2E/DX2 ! ! D20 D(19,4,5,8) 1.5992 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0132 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -178.4008 estimate D2E/DX2 ! ! D23 D(8,5,6,1) -179.9868 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 1.5992 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 43.2933 estimate D2E/DX2 ! ! D26 D(4,5,8,13) -136.7067 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -136.7067 estimate D2E/DX2 ! ! D28 D(6,5,8,13) 43.2933 estimate D2E/DX2 ! ! D29 D(5,8,9,10) -179.9868 estimate D2E/DX2 ! ! D30 D(5,8,9,18) 1.5992 estimate D2E/DX2 ! ! D31 D(13,8,9,10) 0.0132 estimate D2E/DX2 ! ! D32 D(13,8,9,18) -178.4008 estimate D2E/DX2 ! ! D33 D(5,8,13,12) -179.9868 estimate D2E/DX2 ! ! D34 D(5,8,13,14) 1.5992 estimate D2E/DX2 ! ! D35 D(9,8,13,12) 0.0132 estimate D2E/DX2 ! ! D36 D(9,8,13,14) -178.4008 estimate D2E/DX2 ! ! D37 D(8,9,10,11) -0.0264 estimate D2E/DX2 ! ! D38 D(8,9,10,17) -179.4617 estimate D2E/DX2 ! ! D39 D(18,9,10,11) 178.3768 estimate D2E/DX2 ! ! D40 D(18,9,10,17) -1.0584 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.0131 estimate D2E/DX2 ! ! D42 D(9,10,11,16) -179.9869 estimate D2E/DX2 ! ! D43 D(17,10,11,12) 179.4467 estimate D2E/DX2 ! ! D44 D(17,10,11,16) -0.5533 estimate D2E/DX2 ! ! D45 D(10,11,12,13) 0.0131 estimate D2E/DX2 ! ! D46 D(10,11,12,15) 179.4467 estimate D2E/DX2 ! ! D47 D(16,11,12,13) -179.9869 estimate D2E/DX2 ! ! D48 D(16,11,12,15) -0.5533 estimate D2E/DX2 ! ! D49 D(11,12,13,8) -0.0264 estimate D2E/DX2 ! ! D50 D(11,12,13,14) 178.3768 estimate D2E/DX2 ! ! D51 D(15,12,13,8) -179.4617 estimate D2E/DX2 ! ! D52 D(15,12,13,14) -1.0584 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396213 3 6 0 1.213609 0.000000 2.086550 4 6 0 2.418803 0.000275 1.385028 5 6 0 2.430735 0.000000 -0.017586 6 6 0 1.205663 -0.000275 -0.700715 7 1 0 1.202422 -0.026935 -1.787011 8 6 0 3.707180 0.000000 -0.760010 9 6 0 4.767271 -0.827099 -0.360532 10 6 0 5.972965 -0.827218 -1.061194 11 6 0 6.137915 0.000000 -2.173809 12 6 0 5.089256 0.827218 -2.580548 13 6 0 3.884093 0.827099 -1.878973 14 1 0 3.079217 1.491228 -2.182067 15 1 0 5.212955 1.479945 -3.439400 16 1 0 7.076221 0.000000 -2.719560 17 1 0 6.780653 -1.479945 -0.744069 18 1 0 4.632766 -1.491228 0.488939 19 1 0 3.361425 0.026935 1.924947 20 1 0 1.221875 0.009075 3.172289 21 1 0 -0.938306 0.000000 1.941964 22 1 0 -0.939654 -0.009075 -0.544013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396213 0.000000 3 C 2.413822 1.396213 0.000000 4 C 2.787277 2.418829 1.394498 0.000000 5 C 2.430798 2.811992 2.430798 1.402665 0.000000 6 C 1.394498 2.418829 2.787277 2.412889 1.402665 7 H 2.154055 3.402861 3.873670 3.397374 2.154145 8 C 3.784283 4.288646 3.784283 2.502220 1.476654 9 C 4.851901 5.147535 4.393269 3.040860 2.502220 10 C 6.122641 6.511486 5.765765 4.393269 3.784283 11 C 6.511486 7.100638 6.511486 5.147535 4.288646 12 C 5.765765 6.511486 6.122641 4.851901 3.784283 13 C 4.393269 5.147535 4.851901 3.672113 2.502220 14 H 4.057925 4.950699 4.891353 3.922149 2.707262 15 H 6.418303 7.262802 6.980052 5.768172 4.651860 16 H 7.580825 8.186116 7.580825 6.207994 5.374124 17 H 6.980052 7.262802 6.418303 5.074430 4.651860 18 H 4.891353 4.950699 4.057925 2.815881 2.707262 19 H 3.873670 3.402861 2.154055 1.086627 2.154145 20 H 3.399482 2.155808 1.085809 2.151050 3.411264 21 H 2.156767 1.085478 2.156767 3.402993 3.897470 22 H 1.085809 2.155808 3.399482 3.873050 3.411264 6 7 8 9 10 6 C 0.000000 7 H 1.086627 0.000000 8 C 2.502220 2.707262 0.000000 9 C 3.672113 3.922149 1.402665 0.000000 10 C 4.851901 4.891353 2.430798 1.394498 0.000000 11 C 5.147535 4.950699 2.811992 2.418829 1.396213 12 C 4.393269 4.057925 2.430798 2.787277 2.413822 13 C 3.040860 2.815881 1.402665 2.412889 2.787277 14 H 2.815881 2.446067 2.154145 3.397374 3.873670 15 H 5.074430 4.591890 3.411264 3.873050 3.399482 16 H 6.207994 5.947427 3.897470 3.402993 2.156767 17 H 5.768172 5.857953 3.411264 2.151050 1.085809 18 H 3.922149 4.369365 2.154145 1.086627 2.154055 19 H 3.397374 4.294511 2.707262 2.815881 4.057925 20 H 3.873050 4.959469 4.651860 5.074430 6.418303 21 H 3.402993 4.299849 5.374124 6.207994 7.580825 22 H 2.151050 2.476662 4.651860 5.768172 6.980052 11 12 13 14 15 11 C 0.000000 12 C 1.396213 0.000000 13 C 2.418829 1.394498 0.000000 14 H 3.402861 2.154055 1.086627 0.000000 15 H 2.155808 1.085809 2.151050 2.476662 0.000000 16 H 1.085478 2.156767 3.402993 4.299849 2.485994 17 H 2.155808 3.399482 3.873050 4.959469 4.299237 18 H 3.402861 3.873670 3.397374 4.294511 4.959469 19 H 4.950699 4.891353 3.922149 4.369365 5.857953 20 H 7.262802 6.980052 5.768172 5.857953 7.861718 21 H 8.186116 7.580825 6.207994 5.947427 8.305861 22 H 7.262802 6.418303 5.074430 4.591890 6.960966 16 17 18 19 20 16 H 0.000000 17 H 2.485994 0.000000 18 H 4.299849 2.476662 0.000000 19 H 5.947427 4.591890 2.446067 0.000000 20 H 8.305861 6.960966 4.591890 2.476662 0.000000 21 H 9.271594 8.305861 5.947427 4.299849 2.485994 22 H 8.305861 7.861718 5.857953 4.959469 4.299237 21 22 21 H 0.000000 22 H 2.485994 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444951 1.121897 2.848338 2 6 0 0.000000 0.000000 3.550319 3 6 0 0.444951 -1.121897 2.848338 4 6 0 0.445035 -1.121362 1.453840 5 6 0 0.000000 0.000000 0.738327 6 6 0 -0.445035 1.121362 1.453840 7 1 0 -0.816602 1.985917 0.910479 8 6 0 0.000000 0.000000 -0.738327 9 6 0 -0.445035 -1.121362 -1.453840 10 6 0 -0.444951 -1.121897 -2.848338 11 6 0 0.000000 0.000000 -3.550319 12 6 0 0.444951 1.121897 -2.848338 13 6 0 0.445035 1.121362 -1.453840 14 1 0 0.816602 1.985917 -0.910479 15 1 0 0.800927 1.994837 -3.387075 16 1 0 0.000000 0.000000 -4.635797 17 1 0 -0.800927 -1.994837 -3.387075 18 1 0 -0.816602 -1.985917 -0.910479 19 1 0 0.816602 -1.985917 0.910479 20 1 0 0.800927 -1.994837 3.387075 21 1 0 0.000000 0.000000 4.635797 22 1 0 -0.800927 1.994837 3.387075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8552796 0.5471426 0.4803528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.7333840529 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.24D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 9.51D-07 NBFU= 99 99 92 92 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1) (A) (B3) (B2) (B1) (A) (B1) (B3) (A) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (B2) (B3) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B2) (A) (B3) (B3) (A) (B1) (B2) Virtual (B3) (A) (B1) (B2) (A) (B1) (B3) (B2) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (B2) (B1) (A) (A) (B2) (B3) (B1) (B2) (A) (B3) (B2) (B3) (B1) (B3) (B1) (A) (A) (B3) (B1) (B2) (A) (B2) (B1) (B2) (A) (B1) (B3) (B1) (A) (B3) (B2) (B3) (B2) (B3) (B1) (A) (B2) (B1) (A) (B3) (B2) (B3) (B1) (A) (B1) (A) (B2) (B3) (B2) (B1) (B3) (B3) (B1) (B3) (A) (B2) (B2) (A) (B2) (B1) (A) (B3) (B1) (B2) (B3) (B2) (A) (B1) (A) (A) (B3) (B1) (B2) (B3) (A) (B1) (B2) (B1) (B3) (A) (B2) (B1) (B3) (B2) (A) (B1) (B3) (A) (B1) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (A) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (B3) (B1) (B2) (B3) (B1) (B1) (B3) (B2) (B2) (A) (A) (B3) (B1) (B2) (A) (B2) (B3) (B1) (A) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B3) (A) (B2) (B3) (B1) (B1) (B2) (A) (B1) (B2) (B3) (B1) (A) (B3) (B2) (B3) (B1) (A) (B2) (B1) (B2) (A) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (A) (B1) (B3) (B2) (B2) (B3) (B1) (A) (B3) (B2) (A) (B2) (B3) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B1) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B2) (A) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (A) (B2) (B3) (A) (B3) (B1) (A) (B2) (B1) (A) (B1) (B2) (B1) (A) (B3) (B2) (B1) (B3) (A) (B1) (A) (B1) (B2) (B2) (A) (B3) (B3) (A) (B1) (B3) (B2) (A) (B1) (B3) (B2) (B3) (B2) (A) (B3) (B2) (B1) (A) (B2) (B1) (B3) (A) (B1) (B1) (A) (B2) (A) (B1) (B3) (B1) (B2) (B3) (A) (B2) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.230600219 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (B3) (A) (B1) (A) (B1) (B2) (A) (B3) (B2) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (A) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B2) (A) (B1) (B1) (B3) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B2) (B1) (A) (B2) (B3) (A) (B3) (B3) (B1) (B1) (A) (B2) (B3) (B3) (B2) (A) (B1) (B2) (B1) (A) (B2) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (B2) (A) (B3) (B2) (B1) (B3) (B3) (B2) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B1) (A) (B2) (B2) (A) (B3) (A) (B3) (B1) (A) (B3) (B2) (B1) (B2) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (B2) (A) (B3) (B1) (B1) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B1) (B3) (B2) (B1) (A) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B1) (B1) (B3) (B3) (B1) (B2) (B2) (A) (A) (B3) (B1) (B2) (A) (B2) (B1) (B3) (A) (B2) (B1) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B2) (B3) (B3) (B2) (A) (B1) (B2) (B1) (A) (B1) (A) (B3) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B1) (A) (B3) (B2) (B3) (B2) (A) (B1) (B2) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B2) (B1) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B2) (A) (B1) (A) (B3) (B2) (B3) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (A) (B1) (B3) (B2) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (A) (B2) (B3) (B3) (A) (B1) (B2) (B1) (B3) (A) (B3) (B3) (B2) (B2) (A) (B3) (B2) (A) (B1) (B2) (B1) (B3) (A) (B1) (B1) (A) (B2) (A) (B1) (B3) (B1) (B2) (B3) (B2) (A) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55622 -10.55572 -10.54691 -10.54690 -10.54677 Alpha occ. eigenvalues -- -10.54677 -10.54593 -10.54593 -10.54583 -10.54583 Alpha occ. eigenvalues -- -10.54525 -10.54525 -0.97814 -0.95324 -0.87929 Alpha occ. eigenvalues -- -0.84955 -0.84184 -0.81678 -0.71176 -0.70512 Alpha occ. eigenvalues -- -0.67726 -0.66008 -0.61098 -0.57585 -0.54537 Alpha occ. eigenvalues -- -0.53502 -0.51380 -0.50818 -0.49396 -0.48853 Alpha occ. eigenvalues -- -0.48739 -0.44882 -0.43144 -0.43011 -0.41366 Alpha occ. eigenvalues -- -0.39767 -0.39692 -0.33342 -0.31058 -0.30968 Alpha occ. eigenvalues -- -0.28102 Alpha virt. eigenvalues -- -0.00834 0.00964 0.01370 0.01421 0.01941 Alpha virt. eigenvalues -- 0.02291 0.03409 0.03507 0.04304 0.04981 Alpha virt. eigenvalues -- 0.05007 0.05283 0.06245 0.06758 0.07801 Alpha virt. eigenvalues -- 0.08291 0.08495 0.10144 0.10238 0.11081 Alpha virt. eigenvalues -- 0.11454 0.11807 0.12415 0.13538 0.13968 Alpha virt. eigenvalues -- 0.14309 0.14541 0.15171 0.15800 0.16050 Alpha virt. eigenvalues -- 0.16589 0.17372 0.18122 0.18311 0.18728 Alpha virt. eigenvalues -- 0.18851 0.20332 0.20438 0.20860 0.21332 Alpha virt. eigenvalues -- 0.21666 0.22058 0.22159 0.22208 0.23139 Alpha virt. eigenvalues -- 0.23637 0.23850 0.24025 0.24332 0.25156 Alpha virt. eigenvalues -- 0.25431 0.25652 0.25668 0.26734 0.27208 Alpha virt. eigenvalues -- 0.27404 0.28098 0.28959 0.29280 0.29803 Alpha virt. eigenvalues -- 0.30344 0.31280 0.31405 0.33686 0.34524 Alpha virt. eigenvalues -- 0.35756 0.35976 0.36323 0.38289 0.40723 Alpha virt. eigenvalues -- 0.41196 0.45835 0.48854 0.52425 0.52601 Alpha virt. eigenvalues -- 0.52755 0.53121 0.54050 0.54214 0.55359 Alpha virt. eigenvalues -- 0.55380 0.55873 0.55899 0.57582 0.58075 Alpha virt. eigenvalues -- 0.58794 0.58861 0.59320 0.59505 0.61163 Alpha virt. eigenvalues -- 0.61763 0.62521 0.63042 0.65161 0.65744 Alpha virt. eigenvalues -- 0.66369 0.67114 0.67222 0.67543 0.68392 Alpha virt. eigenvalues -- 0.68397 0.69387 0.69726 0.70221 0.71047 Alpha virt. eigenvalues -- 0.71104 0.72805 0.74517 0.75369 0.76233 Alpha virt. eigenvalues -- 0.76838 0.77431 0.77474 0.79150 0.80368 Alpha virt. eigenvalues -- 0.80446 0.80840 0.82408 0.83250 0.83553 Alpha virt. eigenvalues -- 0.83585 0.84064 0.85055 0.85159 0.85208 Alpha virt. eigenvalues -- 0.85447 0.86594 0.86957 0.87031 0.87259 Alpha virt. eigenvalues -- 0.90344 0.91198 0.91229 0.91334 0.95674 Alpha virt. eigenvalues -- 0.95751 0.95831 0.97151 1.01001 1.01505 Alpha virt. eigenvalues -- 1.05924 1.06733 1.06952 1.11705 1.11922 Alpha virt. eigenvalues -- 1.15632 1.16870 1.18352 1.18978 1.19837 Alpha virt. eigenvalues -- 1.22558 1.23192 1.23214 1.25408 1.27388 Alpha virt. eigenvalues -- 1.27658 1.30869 1.32705 1.33637 1.35229 Alpha virt. eigenvalues -- 1.35259 1.35995 1.38035 1.38320 1.39144 Alpha virt. eigenvalues -- 1.39390 1.40431 1.42119 1.42991 1.44170 Alpha virt. eigenvalues -- 1.45514 1.46879 1.49018 1.51505 1.51796 Alpha virt. eigenvalues -- 1.53080 1.57378 1.57778 1.59252 1.59303 Alpha virt. eigenvalues -- 1.59720 1.62192 1.62946 1.63537 1.66140 Alpha virt. eigenvalues -- 1.71114 1.71135 1.71202 1.75189 1.76629 Alpha virt. eigenvalues -- 1.80128 1.80188 1.81513 1.81942 1.84797 Alpha virt. eigenvalues -- 1.93969 1.98809 1.98930 1.99492 2.02367 Alpha virt. eigenvalues -- 2.03706 2.14193 2.14729 2.24813 2.26185 Alpha virt. eigenvalues -- 2.26185 2.27658 2.35872 2.36198 2.38487 Alpha virt. eigenvalues -- 2.38801 2.49781 2.51953 2.56964 2.64960 Alpha virt. eigenvalues -- 2.67021 2.67026 2.67368 2.68136 2.72953 Alpha virt. eigenvalues -- 2.73069 2.74890 2.76008 2.76523 2.77028 Alpha virt. eigenvalues -- 2.77987 2.78247 2.78295 2.85438 2.89310 Alpha virt. eigenvalues -- 2.89782 2.91111 2.91470 2.91513 2.91679 Alpha virt. eigenvalues -- 2.94524 2.96323 2.96561 2.99538 3.02009 Alpha virt. eigenvalues -- 3.02897 3.06361 3.09193 3.09211 3.13405 Alpha virt. eigenvalues -- 3.14212 3.15349 3.15734 3.18457 3.19932 Alpha virt. eigenvalues -- 3.20628 3.20646 3.24597 3.24715 3.26571 Alpha virt. eigenvalues -- 3.27467 3.28487 3.29226 3.30050 3.30942 Alpha virt. eigenvalues -- 3.31607 3.33746 3.35803 3.35827 3.36717 Alpha virt. eigenvalues -- 3.37203 3.38801 3.40988 3.44690 3.47594 Alpha virt. eigenvalues -- 3.50082 3.50654 3.51414 3.53392 3.53875 Alpha virt. eigenvalues -- 3.54943 3.55204 3.57241 3.57587 3.58896 Alpha virt. eigenvalues -- 3.59425 3.61427 3.61467 3.61714 3.62104 Alpha virt. eigenvalues -- 3.63584 3.64031 3.67451 3.69929 3.70413 Alpha virt. eigenvalues -- 3.71500 3.74035 3.75916 3.77554 3.77790 Alpha virt. eigenvalues -- 3.78268 3.78600 3.79374 3.85226 3.85779 Alpha virt. eigenvalues -- 3.86460 3.89063 3.89850 3.90442 3.92403 Alpha virt. eigenvalues -- 3.93258 3.93981 3.95147 3.95293 3.96648 Alpha virt. eigenvalues -- 3.97961 4.00148 4.07320 4.09425 4.11758 Alpha virt. eigenvalues -- 4.14971 4.15532 4.37265 4.51557 4.52312 Alpha virt. eigenvalues -- 4.57683 4.59807 4.68456 4.77182 4.80883 Alpha virt. eigenvalues -- 4.81258 5.08227 5.27277 5.27967 23.71973 Alpha virt. eigenvalues -- 23.84404 24.00760 24.06748 24.07516 24.09843 Alpha virt. eigenvalues -- 24.15015 24.16224 24.19099 24.19306 24.20536 Alpha virt. eigenvalues -- 24.32802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439144 0.693941 -0.233311 -0.199237 -0.509586 0.480127 2 C 0.693941 5.105580 0.693941 -0.084238 -0.337591 -0.084238 3 C -0.233311 0.693941 5.439144 0.480127 -0.509586 -0.199237 4 C -0.199237 -0.084238 0.480127 6.703189 0.460855 -1.270448 5 C -0.509586 -0.337591 -0.509586 0.460855 6.790114 0.460855 6 C 0.480127 -0.084238 -0.199237 -1.270448 0.460855 6.703189 7 H -0.027082 0.004934 -0.005061 0.006431 -0.025935 0.366960 8 C 0.084245 -0.074922 0.084245 -0.218645 -0.938318 -0.218645 9 C -0.007412 0.002329 0.071721 -0.045622 -0.218645 0.228228 10 C -0.015772 0.005540 0.031214 0.071721 0.084245 -0.007412 11 C 0.005540 -0.001472 0.005540 0.002329 -0.074922 0.002329 12 C 0.031214 0.005540 -0.015772 -0.007412 0.084245 0.071721 13 C 0.071721 0.002329 -0.007412 0.228228 -0.218645 -0.045622 14 H -0.002451 0.000695 -0.001362 -0.010075 0.012784 0.026942 15 H -0.000189 -0.000003 -0.000062 0.000333 0.001717 -0.001340 16 H -0.000038 0.000008 -0.000038 -0.000186 0.004094 -0.000186 17 H -0.000062 -0.000003 -0.000189 -0.001340 0.001717 0.000333 18 H -0.001362 0.000695 -0.002451 0.026942 0.012784 -0.010075 19 H -0.005061 0.004934 -0.027082 0.366960 -0.025935 0.006431 20 H 0.011633 -0.030228 0.371938 -0.026099 0.025218 -0.008546 21 H -0.021225 0.368914 -0.021225 0.004068 0.003793 0.004068 22 H 0.371938 -0.030228 0.011633 -0.008546 0.025218 -0.026099 7 8 9 10 11 12 1 C -0.027082 0.084245 -0.007412 -0.015772 0.005540 0.031214 2 C 0.004934 -0.074922 0.002329 0.005540 -0.001472 0.005540 3 C -0.005061 0.084245 0.071721 0.031214 0.005540 -0.015772 4 C 0.006431 -0.218645 -0.045622 0.071721 0.002329 -0.007412 5 C -0.025935 -0.938318 -0.218645 0.084245 -0.074922 0.084245 6 C 0.366960 -0.218645 0.228228 -0.007412 0.002329 0.071721 7 H 0.522320 0.012784 -0.010075 -0.001362 0.000695 -0.002451 8 C 0.012784 6.790114 0.460855 -0.509586 -0.337591 -0.509586 9 C -0.010075 0.460855 6.703189 0.480127 -0.084238 -0.199237 10 C -0.001362 -0.509586 0.480127 5.439144 0.693941 -0.233311 11 C 0.000695 -0.337591 -0.084238 0.693941 5.105580 0.693941 12 C -0.002451 -0.509586 -0.199237 -0.233311 0.693941 5.439144 13 C 0.026942 0.460855 -1.270448 -0.199237 -0.084238 0.480127 14 H 0.000333 -0.025935 0.006431 -0.005061 0.004934 -0.027082 15 H 0.000053 0.025218 -0.008546 0.011633 -0.030228 0.371938 16 H 0.000000 0.003793 0.004068 -0.021225 0.368914 -0.021225 17 H 0.000001 0.025218 -0.026099 0.371938 -0.030228 0.011633 18 H 0.000099 -0.025935 0.366960 -0.027082 0.004934 -0.005061 19 H -0.000350 0.012784 0.026942 -0.002451 0.000695 -0.001362 20 H 0.000075 0.001717 -0.001340 -0.000189 -0.000003 -0.000062 21 H -0.000287 0.004094 -0.000186 -0.000038 0.000008 -0.000038 22 H -0.004588 0.001717 0.000333 -0.000062 -0.000003 -0.000189 13 14 15 16 17 18 1 C 0.071721 -0.002451 -0.000189 -0.000038 -0.000062 -0.001362 2 C 0.002329 0.000695 -0.000003 0.000008 -0.000003 0.000695 3 C -0.007412 -0.001362 -0.000062 -0.000038 -0.000189 -0.002451 4 C 0.228228 -0.010075 0.000333 -0.000186 -0.001340 0.026942 5 C -0.218645 0.012784 0.001717 0.004094 0.001717 0.012784 6 C -0.045622 0.026942 -0.001340 -0.000186 0.000333 -0.010075 7 H 0.026942 0.000333 0.000053 0.000000 0.000001 0.000099 8 C 0.460855 -0.025935 0.025218 0.003793 0.025218 -0.025935 9 C -1.270448 0.006431 -0.008546 0.004068 -0.026099 0.366960 10 C -0.199237 -0.005061 0.011633 -0.021225 0.371938 -0.027082 11 C -0.084238 0.004934 -0.030228 0.368914 -0.030228 0.004934 12 C 0.480127 -0.027082 0.371938 -0.021225 0.011633 -0.005061 13 C 6.703189 0.366960 -0.026099 0.004068 -0.008546 0.006431 14 H 0.366960 0.522320 -0.004588 -0.000287 0.000075 -0.000350 15 H -0.026099 -0.004588 0.540006 -0.004689 -0.000285 0.000075 16 H 0.004068 -0.000287 -0.004689 0.542113 -0.004689 -0.000287 17 H -0.008546 0.000075 -0.000285 -0.004689 0.540006 -0.004588 18 H 0.006431 -0.000350 0.000075 -0.000287 -0.004588 0.522320 19 H -0.010075 0.000099 0.000001 0.000000 0.000053 0.000333 20 H 0.000333 0.000001 0.000000 0.000000 0.000000 0.000053 21 H -0.000186 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.001340 0.000053 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C -0.005061 0.011633 -0.021225 0.371938 2 C 0.004934 -0.030228 0.368914 -0.030228 3 C -0.027082 0.371938 -0.021225 0.011633 4 C 0.366960 -0.026099 0.004068 -0.008546 5 C -0.025935 0.025218 0.003793 0.025218 6 C 0.006431 -0.008546 0.004068 -0.026099 7 H -0.000350 0.000075 -0.000287 -0.004588 8 C 0.012784 0.001717 0.004094 0.001717 9 C 0.026942 -0.001340 -0.000186 0.000333 10 C -0.002451 -0.000189 -0.000038 -0.000062 11 C 0.000695 -0.000003 0.000008 -0.000003 12 C -0.001362 -0.000062 -0.000038 -0.000189 13 C -0.010075 0.000333 -0.000186 -0.001340 14 H 0.000099 0.000001 0.000000 0.000053 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000053 0.000000 0.000000 0.000000 18 H 0.000333 0.000053 0.000000 0.000001 19 H 0.522320 -0.004588 -0.000287 0.000075 20 H -0.004588 0.540006 -0.004689 -0.000285 21 H -0.000287 -0.004689 0.542113 -0.004689 22 H 0.000075 -0.000285 -0.004689 0.540006 Mulliken charges: 1 1 C -0.166717 2 C -0.246455 3 C -0.166717 4 C -0.479335 5 C 0.891526 6 C -0.479335 7 H 0.135564 8 C 0.891526 9 C -0.479335 10 C -0.166717 11 C -0.246455 12 C -0.166717 13 C -0.479335 14 H 0.135564 15 H 0.125054 16 H 0.125796 17 H 0.125054 18 H 0.135564 19 H 0.135564 20 H 0.125054 21 H 0.125796 22 H 0.125054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041663 2 C -0.120659 3 C -0.041663 4 C -0.343770 5 C 0.891526 6 C -0.343770 8 C 0.891526 9 C -0.343770 10 C -0.041663 11 C -0.120659 12 C -0.041663 13 C -0.343770 Electronic spatial extent (au): = 2300.6351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.8216 YY= -64.0082 ZZ= -61.9072 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5759 YY= 3.2375 ZZ= 5.3385 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -13.4868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4628 YYYY= -498.3834 ZZZZ= -2300.2457 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.7845 XXZZ= -498.7398 YYZZ= -477.9889 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.997333840529D+02 E-N=-2.273451901757D+03 KE= 4.611367139897D+02 Symmetry A KE= 1.495695793685D+02 Symmetry B1 KE= 1.468853729022D+02 Symmetry B2 KE= 8.213696458976D+01 Symmetry B3 KE= 8.254479712923D+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 0.004575074 -0.000161067 0.002675197 2 6 0.004452902 0.000000000 -0.002589961 3 6 -0.000063245 0.000161067 -0.005299432 4 6 -0.004756991 -0.000014899 -0.002134314 5 6 -0.007793238 0.000000000 0.004532815 6 6 -0.000496845 0.000014899 0.005190126 7 1 -0.000034946 0.000242158 0.002060132 8 6 0.007793238 0.000000000 -0.004532815 9 6 0.001081005 0.002914642 -0.004185782 10 6 -0.004000151 0.003044278 -0.001686738 11 6 -0.004452902 0.000000000 0.002589961 12 6 -0.000511677 -0.003044278 0.004310972 13 6 0.004172830 -0.002914642 0.001129971 14 1 0.001483542 -0.001384860 0.000430430 15 1 -0.000220419 -0.001253140 0.001572160 16 1 -0.001791828 0.000000000 0.001042189 17 1 -0.001475527 0.001253140 -0.000585740 18 1 0.000359379 0.001384860 -0.001502336 19 1 -0.001807975 -0.000242158 -0.000988225 20 1 -0.000040826 -0.000056990 -0.002021316 21 1 0.001791828 0.000000000 -0.001042189 22 1 0.001736772 0.000056990 0.001034895 ------------------------------------------------------------------- Cartesian Forces: Max 0.007793238 RMS 0.002693989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007368837 RMS 0.002431542 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01075 0.01751 0.01751 0.02066 0.02066 Eigenvalues --- 0.02103 0.02103 0.02113 0.02113 0.02135 Eigenvalues --- 0.02135 0.02139 0.02139 0.02145 0.02145 Eigenvalues --- 0.02151 0.02151 0.02152 0.02152 0.15994 Eigenvalues --- 0.15994 0.15995 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23474 0.23474 Eigenvalues --- 0.25000 0.25000 0.34956 0.35205 0.35205 Eigenvalues --- 0.35205 0.35205 0.35302 0.35302 0.35302 Eigenvalues --- 0.35302 0.35340 0.35340 0.41707 0.41707 Eigenvalues --- 0.41858 0.41858 0.45458 0.45458 0.45774 Eigenvalues --- 0.45774 0.46319 0.46319 0.46545 0.46545 RFO step: Lambda=-1.50815679D-03 EMin= 1.07477026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02245236 RMS(Int)= 0.00011248 Iteration 2 RMS(Cart)= 0.00019269 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63846 -0.00737 0.00000 -0.01595 -0.01595 2.62251 R2 2.63522 -0.00720 0.00000 -0.01543 -0.01543 2.61979 R3 2.05188 -0.00202 0.00000 -0.00570 -0.00570 2.04618 R4 2.63846 -0.00737 0.00000 -0.01595 -0.01595 2.62251 R5 2.05126 -0.00207 0.00000 -0.00584 -0.00584 2.04542 R6 2.63522 -0.00720 0.00000 -0.01543 -0.01543 2.61979 R7 2.05188 -0.00202 0.00000 -0.00570 -0.00570 2.04618 R8 2.65065 -0.00670 0.00000 -0.01471 -0.01471 2.63594 R9 2.05343 -0.00207 0.00000 -0.00584 -0.00584 2.04759 R10 2.65065 -0.00670 0.00000 -0.01471 -0.01471 2.63594 R11 2.79047 0.00282 0.00000 0.00803 0.00803 2.79850 R12 2.05343 -0.00207 0.00000 -0.00584 -0.00584 2.04759 R13 2.65065 -0.00670 0.00000 -0.01471 -0.01471 2.63594 R14 2.65065 -0.00670 0.00000 -0.01471 -0.01471 2.63594 R15 2.63522 -0.00720 0.00000 -0.01543 -0.01543 2.61979 R16 2.05343 -0.00207 0.00000 -0.00584 -0.00584 2.04759 R17 2.63846 -0.00737 0.00000 -0.01595 -0.01595 2.62251 R18 2.05188 -0.00202 0.00000 -0.00570 -0.00570 2.04618 R19 2.63846 -0.00737 0.00000 -0.01595 -0.01595 2.62251 R20 2.05126 -0.00207 0.00000 -0.00584 -0.00584 2.04542 R21 2.63522 -0.00720 0.00000 -0.01543 -0.01543 2.61979 R22 2.05188 -0.00202 0.00000 -0.00570 -0.00570 2.04618 R23 2.05343 -0.00207 0.00000 -0.00584 -0.00584 2.04759 A1 2.09727 0.00013 0.00000 0.00037 0.00037 2.09764 A2 2.09557 -0.00009 0.00000 -0.00034 -0.00034 2.09524 A3 2.09030 -0.00004 0.00000 -0.00002 -0.00002 2.09028 A4 2.08798 -0.00004 0.00000 -0.00056 -0.00056 2.08742 A5 2.09760 0.00002 0.00000 0.00028 0.00028 2.09788 A6 2.09760 0.00002 0.00000 0.00028 0.00028 2.09788 A7 2.09727 0.00013 0.00000 0.00037 0.00037 2.09764 A8 2.09557 -0.00009 0.00000 -0.00034 -0.00034 2.09524 A9 2.09030 -0.00004 0.00000 -0.00002 -0.00002 2.09028 A10 2.10644 0.00016 0.00000 0.00084 0.00084 2.10729 A11 2.09412 -0.00012 0.00000 -0.00064 -0.00064 2.09347 A12 2.08229 -0.00004 0.00000 -0.00012 -0.00012 2.08218 A13 2.07097 -0.00053 0.00000 -0.00187 -0.00187 2.06910 A14 2.10611 0.00026 0.00000 0.00093 0.00093 2.10704 A15 2.10611 0.00026 0.00000 0.00093 0.00093 2.10704 A16 2.10644 0.00016 0.00000 0.00084 0.00084 2.10729 A17 2.09412 -0.00012 0.00000 -0.00064 -0.00064 2.09347 A18 2.08229 -0.00004 0.00000 -0.00012 -0.00012 2.08218 A19 2.10611 0.00026 0.00000 0.00093 0.00093 2.10704 A20 2.10611 0.00026 0.00000 0.00093 0.00093 2.10704 A21 2.07097 -0.00053 0.00000 -0.00187 -0.00187 2.06910 A22 2.10644 0.00016 0.00000 0.00084 0.00084 2.10729 A23 2.08229 -0.00004 0.00000 -0.00012 -0.00012 2.08218 A24 2.09412 -0.00012 0.00000 -0.00064 -0.00064 2.09347 A25 2.09727 0.00013 0.00000 0.00037 0.00037 2.09764 A26 2.09030 -0.00004 0.00000 -0.00002 -0.00002 2.09028 A27 2.09557 -0.00009 0.00000 -0.00034 -0.00034 2.09524 A28 2.08798 -0.00004 0.00000 -0.00056 -0.00056 2.08742 A29 2.09760 0.00002 0.00000 0.00028 0.00028 2.09788 A30 2.09760 0.00002 0.00000 0.00028 0.00028 2.09788 A31 2.09727 0.00013 0.00000 0.00037 0.00037 2.09764 A32 2.09557 -0.00009 0.00000 -0.00034 -0.00034 2.09524 A33 2.09030 -0.00004 0.00000 -0.00002 -0.00002 2.09028 A34 2.10644 0.00016 0.00000 0.00084 0.00084 2.10729 A35 2.08229 -0.00004 0.00000 -0.00012 -0.00012 2.08218 A36 2.09412 -0.00012 0.00000 -0.00064 -0.00064 2.09347 D1 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D2 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D3 3.13193 0.00004 0.00000 0.00195 0.00195 3.13389 D4 -0.00966 0.00004 0.00000 0.00195 0.00195 -0.00770 D5 -0.00046 0.00002 0.00000 0.00094 0.00094 0.00048 D6 3.11326 0.00011 0.00000 0.00467 0.00467 3.11793 D7 -3.13220 -0.00003 0.00000 -0.00147 -0.00147 -3.13367 D8 -0.01847 0.00005 0.00000 0.00225 0.00225 -0.01622 D9 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D10 3.13193 0.00004 0.00000 0.00195 0.00195 3.13389 D11 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D12 -0.00966 0.00004 0.00000 0.00195 0.00195 -0.00770 D13 -0.00046 0.00002 0.00000 0.00094 0.00094 0.00048 D14 3.11326 0.00011 0.00000 0.00467 0.00467 3.11793 D15 -3.13220 -0.00003 0.00000 -0.00147 -0.00147 -3.13367 D16 -0.01847 0.00005 0.00000 0.00225 0.00225 -0.01622 D17 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D18 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D19 -3.11368 -0.00009 0.00000 -0.00416 -0.00416 -3.11784 D20 0.02791 -0.00009 0.00000 -0.00416 -0.00416 0.02375 D21 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D22 -3.11368 -0.00009 0.00000 -0.00416 -0.00416 -3.11784 D23 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D24 0.02791 -0.00009 0.00000 -0.00416 -0.00416 0.02375 D25 0.75561 -0.00038 0.00000 -0.03094 -0.03094 0.72467 D26 -2.38598 -0.00038 0.00000 -0.03094 -0.03094 -2.41692 D27 -2.38598 -0.00038 0.00000 -0.03094 -0.03094 -2.41692 D28 0.75561 -0.00038 0.00000 -0.03094 -0.03094 0.72467 D29 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D30 0.02791 -0.00009 0.00000 -0.00416 -0.00416 0.02375 D31 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D32 -3.11368 -0.00009 0.00000 -0.00416 -0.00416 -3.11784 D33 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D34 0.02791 -0.00009 0.00000 -0.00416 -0.00416 0.02375 D35 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D36 -3.11368 -0.00009 0.00000 -0.00416 -0.00416 -3.11784 D37 -0.00046 0.00002 0.00000 0.00094 0.00094 0.00048 D38 -3.13220 -0.00003 0.00000 -0.00147 -0.00147 -3.13367 D39 3.11326 0.00011 0.00000 0.00467 0.00467 3.11793 D40 -0.01847 0.00005 0.00000 0.00225 0.00225 -0.01622 D41 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D42 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D43 3.13193 0.00004 0.00000 0.00195 0.00195 3.13389 D44 -0.00966 0.00004 0.00000 0.00195 0.00195 -0.00770 D45 0.00023 -0.00001 0.00000 -0.00047 -0.00047 -0.00024 D46 3.13193 0.00004 0.00000 0.00195 0.00195 3.13389 D47 -3.14136 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D48 -0.00966 0.00004 0.00000 0.00195 0.00195 -0.00770 D49 -0.00046 0.00002 0.00000 0.00094 0.00094 0.00048 D50 3.11326 0.00011 0.00000 0.00467 0.00467 3.11793 D51 -3.13220 -0.00003 0.00000 -0.00147 -0.00147 -3.13367 D52 -0.01847 0.00005 0.00000 0.00225 0.00225 -0.01622 Item Value Threshold Converged? Maximum Force 0.007369 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.070061 0.001800 NO RMS Displacement 0.022410 0.001200 NO Predicted change in Energy=-7.596395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011518 0.017993 0.002124 2 6 0 0.011062 0.000000 1.389780 3 6 0 1.217458 -0.017993 2.075488 4 6 0 2.415659 -0.018275 1.378178 5 6 0 2.428898 0.000000 -0.016517 6 6 0 1.210062 0.018275 -0.694596 7 1 0 1.205876 0.010140 -1.778093 8 6 0 3.709017 0.000000 -0.761079 9 6 0 4.770289 -0.808449 -0.353898 10 6 0 5.968689 -0.808888 -1.050865 11 6 0 6.126853 0.000000 -2.167375 12 6 0 5.078164 0.808888 -2.581939 13 6 0 3.879819 0.808449 -1.884876 14 1 0 3.071194 1.457758 -2.198841 15 1 0 5.196095 1.448187 -3.447863 16 1 0 7.062488 0.000000 -2.711573 17 1 0 6.779673 -1.448187 -0.725228 18 1 0 4.643379 -1.457758 0.504206 19 1 0 3.355381 -0.010140 1.917536 20 1 0 1.225634 -0.024875 3.158226 21 1 0 -0.924573 0.000000 1.933977 22 1 0 -0.925571 0.024875 -0.540326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387772 0.000000 3 C 2.398838 1.387772 0.000000 4 C 2.770331 2.404695 1.386336 0.000000 5 C 2.417518 2.797070 2.417518 1.394878 0.000000 6 C 1.386336 2.404695 2.770331 2.398164 1.394878 7 H 2.143764 3.385720 3.853701 3.380300 2.144536 8 C 3.775487 4.277975 3.775487 2.499906 1.480904 9 C 4.843104 5.132665 4.375997 3.027994 2.499906 10 C 6.105768 6.488788 5.742282 4.375997 3.775487 11 C 6.488788 7.075045 6.488788 5.132665 4.277975 12 C 5.742282 6.488788 6.105768 4.843104 3.775487 13 C 4.375997 5.132665 4.843104 3.670799 2.499906 14 H 4.034697 4.936361 4.887132 3.924724 2.701877 15 H 6.389656 7.237721 6.963235 5.759515 4.639909 16 H 7.555173 8.157432 7.555173 6.190268 5.360362 17 H 6.963235 7.237721 6.389656 5.051097 4.639909 18 H 4.887132 4.936361 4.034697 2.792611 2.701877 19 H 3.853701 3.385720 2.143764 1.083536 2.144536 20 H 3.381847 2.145508 1.082791 2.141208 3.395211 21 H 2.146775 1.082387 2.146775 3.386206 3.879458 22 H 1.082791 2.145508 3.381847 3.853094 3.395211 6 7 8 9 10 6 C 0.000000 7 H 1.083536 0.000000 8 C 2.499906 2.701877 0.000000 9 C 3.670799 3.924724 1.394878 0.000000 10 C 4.843104 4.887132 2.417518 1.386336 0.000000 11 C 5.132665 4.936361 2.797070 2.404695 1.387772 12 C 4.375997 4.034697 2.417518 2.770331 2.398838 13 C 3.027994 2.792611 1.394878 2.398164 2.770331 14 H 2.792611 2.398340 2.144536 3.380300 3.853701 15 H 5.051097 4.558284 3.395211 3.853094 3.381847 16 H 6.190268 5.930547 3.879458 3.386206 2.146775 17 H 5.759515 5.856830 3.395211 2.141208 1.082791 18 H 3.924724 4.379502 2.144536 1.083536 2.143764 19 H 3.380300 4.275331 2.701877 2.792611 4.034697 20 H 3.853094 4.936482 4.639909 5.051097 6.389656 21 H 3.386206 4.279997 5.360362 6.190268 7.555173 22 H 2.141208 2.464823 4.639909 5.759515 6.963235 11 12 13 14 15 11 C 0.000000 12 C 1.387772 0.000000 13 C 2.404695 1.386336 0.000000 14 H 3.385720 2.143764 1.083536 0.000000 15 H 2.145508 1.082791 2.141208 2.464823 0.000000 16 H 1.082387 2.146775 3.386206 4.279997 2.474428 17 H 2.145508 3.381847 3.853094 4.936482 4.278953 18 H 3.385720 3.853701 3.380300 4.275331 4.936482 19 H 4.936361 4.887132 3.924724 4.379502 5.856830 20 H 7.237721 6.963235 5.759515 5.856830 7.846967 21 H 8.157432 7.555173 6.190268 5.930547 8.277923 22 H 7.237721 6.389656 5.051097 4.558284 6.924910 16 17 18 19 20 16 H 0.000000 17 H 2.474428 0.000000 18 H 4.279997 2.464823 0.000000 19 H 5.930547 4.558284 2.398340 0.000000 20 H 8.277923 6.924910 4.558284 2.464823 0.000000 21 H 9.239820 8.277923 5.930547 4.279997 2.474428 22 H 8.277923 7.846967 5.856830 4.936482 4.278953 21 22 21 H 0.000000 22 H 2.474428 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425414 1.121440 2.839449 2 6 0 0.000000 0.000000 3.537522 3 6 0 0.425414 -1.121440 2.839449 4 6 0 0.425025 -1.121227 1.453114 5 6 0 0.000000 0.000000 0.740452 6 6 0 -0.425025 1.121227 1.453114 7 1 0 -0.778657 1.990806 0.911977 8 6 0 0.000000 0.000000 -0.740452 9 6 0 -0.425025 -1.121227 -1.453114 10 6 0 -0.425414 -1.121440 -2.839449 11 6 0 0.000000 0.000000 -3.537522 12 6 0 0.425414 1.121440 -2.839449 13 6 0 0.425025 1.121227 -1.453114 14 1 0 0.778657 1.990806 -0.911977 15 1 0 0.765583 1.997810 -3.376756 16 1 0 0.000000 0.000000 -4.619910 17 1 0 -0.765583 -1.997810 -3.376756 18 1 0 -0.778657 -1.990806 -0.911977 19 1 0 0.778657 -1.990806 0.911977 20 1 0 0.765583 -1.997810 3.376756 21 1 0 0.000000 0.000000 4.619910 22 1 0 -0.765583 1.997810 3.376756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8888449 0.5515104 0.4827081 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.3501363360 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.11D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 8.87D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/125027/Gau-6759.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.231289213 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0039 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 -0.000593036 0.000017725 -0.000434966 2 6 -0.000684451 0.000000000 0.000398100 3 6 0.000084861 -0.000017725 0.000730538 4 6 0.000657903 -0.000160351 0.000042781 5 6 -0.000408978 0.000000000 0.000237875 6 6 0.000288104 0.000160351 -0.000593011 7 1 -0.000154072 -0.000023551 -0.000134813 8 6 0.000408978 0.000000000 -0.000237875 9 6 -0.000283109 -0.000135299 0.000601600 10 6 0.000507006 -0.000449160 0.000287056 11 6 0.000684451 0.000000000 -0.000398100 12 6 0.000001169 0.000449160 -0.000582628 13 6 -0.000662898 0.000135299 -0.000051369 14 1 -0.000006373 0.000150116 -0.000141039 15 1 0.000017109 0.000120125 -0.000129659 16 1 0.000138844 0.000000000 -0.000080757 17 1 0.000121161 -0.000120125 0.000049237 18 1 0.000119442 -0.000150116 0.000075274 19 1 0.000041003 0.000023551 0.000200578 20 1 0.000010144 0.000016547 0.000176515 21 1 -0.000138844 0.000000000 0.000080757 22 1 -0.000148414 -0.000016547 -0.000096092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730538 RMS 0.000302904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209809 RMS 0.000303645 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.89D-04 DEPred=-7.60D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 5.0454D-01 2.5760D-01 Trust test= 9.07D-01 RLast= 8.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01064 0.01751 0.01751 0.02066 0.02066 Eigenvalues --- 0.02103 0.02105 0.02112 0.02112 0.02134 Eigenvalues --- 0.02135 0.02139 0.02139 0.02145 0.02145 Eigenvalues --- 0.02151 0.02151 0.02152 0.02152 0.15983 Eigenvalues --- 0.15995 0.15996 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.23451 0.23473 Eigenvalues --- 0.25000 0.25000 0.34229 0.35205 0.35205 Eigenvalues --- 0.35205 0.35236 0.35302 0.35302 0.35302 Eigenvalues --- 0.35327 0.35340 0.35528 0.41673 0.41674 Eigenvalues --- 0.41811 0.41811 0.45458 0.45458 0.45773 Eigenvalues --- 0.46252 0.46319 0.46319 0.46545 0.51999 RFO step: Lambda=-1.36607156D-05 EMin= 1.06378831D-02 Quartic linear search produced a step of -0.08362. Iteration 1 RMS(Cart)= 0.00602859 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62251 0.00088 0.00133 0.00030 0.00164 2.62415 R2 2.61979 0.00085 0.00129 0.00026 0.00155 2.62134 R3 2.04618 0.00018 0.00048 -0.00007 0.00041 2.04659 R4 2.62251 0.00088 0.00133 0.00030 0.00164 2.62415 R5 2.04542 0.00016 0.00049 -0.00012 0.00037 2.04578 R6 2.61979 0.00085 0.00129 0.00026 0.00155 2.62134 R7 2.04618 0.00018 0.00048 -0.00007 0.00041 2.04659 R8 2.63594 0.00075 0.00123 0.00015 0.00138 2.63731 R9 2.04759 0.00014 0.00049 -0.00019 0.00030 2.04789 R10 2.63594 0.00075 0.00123 0.00015 0.00138 2.63731 R11 2.79850 0.00121 -0.00067 0.00391 0.00324 2.80174 R12 2.04759 0.00014 0.00049 -0.00019 0.00030 2.04789 R13 2.63594 0.00075 0.00123 0.00015 0.00138 2.63731 R14 2.63594 0.00075 0.00123 0.00015 0.00138 2.63731 R15 2.61979 0.00085 0.00129 0.00026 0.00155 2.62134 R16 2.04759 0.00014 0.00049 -0.00019 0.00030 2.04789 R17 2.62251 0.00088 0.00133 0.00030 0.00164 2.62415 R18 2.04618 0.00018 0.00048 -0.00007 0.00041 2.04659 R19 2.62251 0.00088 0.00133 0.00030 0.00164 2.62415 R20 2.04542 0.00016 0.00049 -0.00012 0.00037 2.04578 R21 2.61979 0.00085 0.00129 0.00026 0.00155 2.62134 R22 2.04618 0.00018 0.00048 -0.00007 0.00041 2.04659 R23 2.04759 0.00014 0.00049 -0.00019 0.00030 2.04789 A1 2.09764 0.00000 -0.00003 0.00006 0.00003 2.09767 A2 2.09524 0.00001 0.00003 0.00000 0.00003 2.09527 A3 2.09028 -0.00001 0.00000 -0.00007 -0.00007 2.09022 A4 2.08742 -0.00007 0.00005 -0.00027 -0.00023 2.08719 A5 2.09788 0.00004 -0.00002 0.00014 0.00011 2.09800 A6 2.09788 0.00004 -0.00002 0.00014 0.00011 2.09800 A7 2.09764 0.00000 -0.00003 0.00006 0.00003 2.09767 A8 2.09524 0.00001 0.00003 0.00000 0.00003 2.09527 A9 2.09028 -0.00001 0.00000 -0.00007 -0.00007 2.09022 A10 2.10729 0.00005 -0.00007 0.00024 0.00017 2.10746 A11 2.09347 -0.00018 0.00005 -0.00105 -0.00100 2.09248 A12 2.08218 0.00013 0.00001 0.00080 0.00081 2.08298 A13 2.06910 -0.00003 0.00016 -0.00034 -0.00019 2.06891 A14 2.10704 0.00001 -0.00008 0.00017 0.00009 2.10714 A15 2.10704 0.00001 -0.00008 0.00017 0.00009 2.10714 A16 2.10729 0.00005 -0.00007 0.00024 0.00017 2.10746 A17 2.09347 -0.00018 0.00005 -0.00105 -0.00100 2.09248 A18 2.08218 0.00013 0.00001 0.00080 0.00081 2.08298 A19 2.10704 0.00001 -0.00008 0.00017 0.00009 2.10714 A20 2.10704 0.00001 -0.00008 0.00017 0.00009 2.10714 A21 2.06910 -0.00003 0.00016 -0.00034 -0.00019 2.06891 A22 2.10729 0.00005 -0.00007 0.00024 0.00017 2.10746 A23 2.08218 0.00013 0.00001 0.00080 0.00081 2.08298 A24 2.09347 -0.00018 0.00005 -0.00105 -0.00100 2.09248 A25 2.09764 0.00000 -0.00003 0.00006 0.00003 2.09767 A26 2.09028 -0.00001 0.00000 -0.00007 -0.00007 2.09022 A27 2.09524 0.00001 0.00003 0.00000 0.00003 2.09527 A28 2.08742 -0.00007 0.00005 -0.00027 -0.00023 2.08719 A29 2.09788 0.00004 -0.00002 0.00014 0.00011 2.09800 A30 2.09788 0.00004 -0.00002 0.00014 0.00011 2.09800 A31 2.09764 0.00000 -0.00003 0.00006 0.00003 2.09767 A32 2.09524 0.00001 0.00003 0.00000 0.00003 2.09527 A33 2.09028 -0.00001 0.00000 -0.00007 -0.00007 2.09022 A34 2.10729 0.00005 -0.00007 0.00024 0.00017 2.10746 A35 2.08218 0.00013 0.00001 0.00080 0.00081 2.08298 A36 2.09347 -0.00018 0.00005 -0.00105 -0.00100 2.09248 D1 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D2 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14110 D3 3.13389 -0.00001 -0.00016 -0.00021 -0.00037 3.13352 D4 -0.00770 -0.00001 -0.00016 -0.00021 -0.00037 -0.00808 D5 0.00048 0.00001 -0.00008 0.00060 0.00052 0.00100 D6 3.11793 -0.00001 -0.00039 0.00015 -0.00024 3.11769 D7 -3.13367 0.00002 0.00012 0.00051 0.00063 -3.13303 D8 -0.01622 0.00000 -0.00019 0.00006 -0.00013 -0.01635 D9 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D10 3.13389 -0.00001 -0.00016 -0.00021 -0.00037 3.13352 D11 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14110 D12 -0.00770 -0.00001 -0.00016 -0.00021 -0.00037 -0.00808 D13 0.00048 0.00001 -0.00008 0.00060 0.00052 0.00100 D14 3.11793 -0.00001 -0.00039 0.00015 -0.00024 3.11769 D15 -3.13367 0.00002 0.00012 0.00051 0.00063 -3.13303 D16 -0.01622 0.00000 -0.00019 0.00006 -0.00013 -0.01635 D17 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D18 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14109 D19 -3.11784 0.00002 0.00035 0.00017 0.00052 -3.11732 D20 0.02375 0.00002 0.00035 0.00017 0.00052 0.02427 D21 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D22 -3.11784 0.00002 0.00035 0.00017 0.00052 -3.11732 D23 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14109 D24 0.02375 0.00002 0.00035 0.00017 0.00052 0.02427 D25 0.72467 -0.00010 0.00259 -0.01236 -0.00977 0.71490 D26 -2.41692 -0.00010 0.00259 -0.01236 -0.00977 -2.42669 D27 -2.41692 -0.00010 0.00259 -0.01236 -0.00977 -2.42669 D28 0.72467 -0.00010 0.00259 -0.01236 -0.00977 0.71490 D29 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14109 D30 0.02375 0.00002 0.00035 0.00017 0.00052 0.02427 D31 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D32 -3.11784 0.00002 0.00035 0.00017 0.00052 -3.11732 D33 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14109 D34 0.02375 0.00002 0.00035 0.00017 0.00052 0.02427 D35 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D36 -3.11784 0.00002 0.00035 0.00017 0.00052 -3.11732 D37 0.00048 0.00001 -0.00008 0.00060 0.00052 0.00100 D38 -3.13367 0.00002 0.00012 0.00051 0.00063 -3.13303 D39 3.11793 -0.00001 -0.00039 0.00015 -0.00024 3.11769 D40 -0.01622 0.00000 -0.00019 0.00006 -0.00013 -0.01635 D41 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D42 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14110 D43 3.13389 -0.00001 -0.00016 -0.00021 -0.00037 3.13352 D44 -0.00770 -0.00001 -0.00016 -0.00021 -0.00037 -0.00808 D45 -0.00024 -0.00001 0.00004 -0.00030 -0.00026 -0.00050 D46 3.13389 -0.00001 -0.00016 -0.00021 -0.00037 3.13352 D47 3.14135 -0.00001 0.00004 -0.00030 -0.00026 3.14110 D48 -0.00770 -0.00001 -0.00016 -0.00021 -0.00037 -0.00808 D49 0.00048 0.00001 -0.00008 0.00060 0.00052 0.00100 D50 3.11793 -0.00001 -0.00039 0.00015 -0.00024 3.11769 D51 -3.13367 0.00002 0.00012 0.00051 0.00063 -3.13303 D52 -0.01622 0.00000 -0.00019 0.00006 -0.00013 -0.01635 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.018857 0.001800 NO RMS Displacement 0.006032 0.001200 NO Predicted change in Energy=-1.231038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009363 0.023556 0.002714 2 6 0 0.008700 0.000000 1.391153 3 6 0 1.215879 -0.023556 2.077069 4 6 0 2.414728 -0.024142 1.379246 5 6 0 2.428157 0.000000 -0.016086 6 6 0 1.208674 0.024142 -0.694315 7 1 0 1.203486 0.020119 -1.777991 8 6 0 3.709758 0.000000 -0.761510 9 6 0 4.773637 -0.804489 -0.350810 10 6 0 5.972683 -0.805231 -1.048294 11 6 0 6.129215 0.000000 -2.168749 12 6 0 5.077904 0.805231 -2.586682 13 6 0 3.878791 0.804489 -1.889313 14 1 0 3.069177 1.451254 -2.206518 15 1 0 5.194343 1.441770 -3.455108 16 1 0 7.065017 0.000000 -2.713044 17 1 0 6.785104 -1.441770 -0.720124 18 1 0 4.649055 -1.451254 0.509755 19 1 0 3.354111 -0.020119 1.919562 20 1 0 1.224198 -0.034443 3.159990 21 1 0 -0.927103 0.000000 1.935448 22 1 0 -0.927815 0.034443 -0.539950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388639 0.000000 3 C 2.400177 1.388639 0.000000 4 C 2.771804 2.406179 1.387154 0.000000 5 C 2.418982 2.798945 2.418982 1.395606 0.000000 6 C 1.387154 2.406179 2.771804 2.399282 1.395606 7 H 2.144028 3.386945 3.855328 3.381895 2.145817 8 C 3.778560 4.281564 3.778560 2.502103 1.482619 9 C 4.848603 5.136756 4.377453 3.027621 2.502103 10 C 6.111685 6.493720 5.745093 4.377453 3.778560 11 C 6.493720 7.080510 6.493720 5.136756 4.281564 12 C 5.745093 6.493720 6.111685 4.848603 3.778560 13 C 4.377453 5.136756 4.848603 3.676083 2.502103 14 H 4.035033 4.941245 4.894783 3.932277 2.704633 15 H 6.391548 7.242641 6.969960 5.765946 4.642990 16 H 7.560302 8.163091 7.560302 6.194563 5.364146 17 H 6.969960 7.242641 6.391548 5.051456 4.642990 18 H 4.894783 4.941245 4.035033 2.790140 2.704633 19 H 3.855328 3.386945 2.144028 1.083696 2.145817 20 H 3.383427 2.146487 1.083007 2.142083 3.396787 21 H 2.147785 1.082581 2.147785 3.387887 3.881527 22 H 1.083007 2.146487 3.383427 3.854782 3.396787 6 7 8 9 10 6 C 0.000000 7 H 1.083696 0.000000 8 C 2.502103 2.704633 0.000000 9 C 3.676083 3.932277 1.395606 0.000000 10 C 4.848603 4.894783 2.418982 1.387154 0.000000 11 C 5.136756 4.941245 2.798945 2.406179 1.388639 12 C 4.377453 4.035033 2.418982 2.771804 2.400177 13 C 3.027621 2.790140 1.395606 2.399282 2.771804 14 H 2.790140 2.390101 2.145817 3.381895 3.855328 15 H 5.051456 4.556396 3.396787 3.854782 3.383427 16 H 6.194563 5.935678 3.881527 3.387887 2.147785 17 H 5.765946 5.866060 3.396787 2.142083 1.083007 18 H 3.932277 4.389837 2.145817 1.083696 2.144028 19 H 3.381895 4.277699 2.704633 2.790140 4.035033 20 H 3.854782 4.938327 4.642990 5.051456 6.391548 21 H 3.387887 4.281290 5.364146 6.194563 7.560302 22 H 2.142083 2.464832 4.642990 5.765946 6.969960 11 12 13 14 15 11 C 0.000000 12 C 1.388639 0.000000 13 C 2.406179 1.387154 0.000000 14 H 3.386945 2.144028 1.083696 0.000000 15 H 2.146487 1.083007 2.142083 2.464832 0.000000 16 H 1.082581 2.147785 3.387887 4.281290 2.475638 17 H 2.146487 3.383427 3.854782 4.938327 4.280825 18 H 3.386945 3.855328 3.381895 4.277699 4.938327 19 H 4.941245 4.894783 3.932277 4.389837 5.866060 20 H 7.242641 6.969960 5.765946 5.866060 7.854985 21 H 8.163091 7.560302 6.194563 5.935678 8.283048 22 H 7.242641 6.391548 5.051456 4.556396 6.925282 16 17 18 19 20 16 H 0.000000 17 H 2.475638 0.000000 18 H 4.281290 2.464832 0.000000 19 H 5.935678 4.556396 2.390101 0.000000 20 H 8.283048 6.925282 4.556396 2.464832 0.000000 21 H 9.245672 8.283048 5.935678 4.281290 2.475638 22 H 8.283048 7.854985 5.866060 4.938327 4.280825 21 22 21 H 0.000000 22 H 2.475638 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420454 1.124025 2.841609 2 6 0 0.000000 0.000000 3.540255 3 6 0 0.420454 -1.124025 2.841609 4 6 0 0.419740 -1.123814 1.454455 5 6 0 0.000000 0.000000 0.741309 6 6 0 -0.419740 1.123814 1.454455 7 1 0 -0.769791 1.995520 0.914094 8 6 0 0.000000 0.000000 -0.741309 9 6 0 -0.419740 -1.123814 -1.454455 10 6 0 -0.420454 -1.124025 -2.841609 11 6 0 0.000000 0.000000 -3.540255 12 6 0 0.420454 1.124025 -2.841609 13 6 0 0.419740 1.123814 -1.454455 14 1 0 0.769791 1.995520 -0.914094 15 1 0 0.756985 2.002084 -3.378884 16 1 0 0.000000 0.000000 -4.622836 17 1 0 -0.756985 -2.002084 -3.378884 18 1 0 -0.769791 -1.995520 -0.914094 19 1 0 0.769791 -1.995520 0.914094 20 1 0 0.756985 -2.002084 3.378884 21 1 0 0.000000 0.000000 4.622836 22 1 0 -0.756985 2.002084 3.378884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8859073 0.5509843 0.4817415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9853282744 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.09D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 8.93D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/125027/Gau-6759.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.231303104 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0040 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 -0.000003584 0.000016591 -0.000030484 2 6 -0.000054790 0.000000000 0.000031868 3 6 0.000024725 -0.000016591 0.000018187 4 6 0.000075246 -0.000059317 -0.000107487 5 6 -0.000092015 0.000000000 0.000053519 6 6 0.000130633 0.000059317 -0.000012260 7 1 -0.000070599 -0.000019319 -0.000000298 8 6 0.000092015 0.000000000 -0.000053519 9 6 -0.000102665 0.000080945 0.000060346 10 6 0.000005453 -0.000007215 0.000033698 11 6 0.000054790 0.000000000 -0.000031868 12 6 -0.000026595 0.000007215 -0.000021401 13 6 -0.000103215 -0.000080945 0.000059400 14 1 0.000046192 0.000038573 -0.000041666 15 1 -0.000003654 0.000009211 -0.000009243 16 1 0.000009049 0.000000000 -0.000005263 17 1 0.000006227 -0.000009211 0.000007746 18 1 0.000059055 -0.000038573 -0.000019549 19 1 -0.000034648 0.000019319 0.000061513 20 1 0.000005485 -0.000000029 0.000012391 21 1 -0.000009049 0.000000000 0.000005263 22 1 -0.000008058 0.000000029 -0.000010894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130633 RMS 0.000046202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073796 RMS 0.000024635 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-05 DEPred=-1.23D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2616D-02 Trust test= 1.13D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00877 0.01750 0.01750 0.02066 0.02066 Eigenvalues --- 0.02098 0.02103 0.02112 0.02112 0.02135 Eigenvalues --- 0.02139 0.02139 0.02140 0.02145 0.02145 Eigenvalues --- 0.02151 0.02152 0.02152 0.02154 0.15366 Eigenvalues --- 0.15995 0.15996 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21977 Eigenvalues --- 0.22000 0.22000 0.22000 0.23450 0.23473 Eigenvalues --- 0.25000 0.25000 0.34427 0.35205 0.35205 Eigenvalues --- 0.35205 0.35248 0.35302 0.35302 0.35302 Eigenvalues --- 0.35328 0.35340 0.35564 0.41659 0.41679 Eigenvalues --- 0.41815 0.41815 0.45458 0.45458 0.45774 Eigenvalues --- 0.46276 0.46319 0.46319 0.46545 0.55418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.50336750D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13131 -0.13131 Iteration 1 RMS(Cart)= 0.00352824 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.06D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62415 0.00004 0.00022 -0.00007 0.00015 2.62430 R2 2.62134 0.00003 0.00020 -0.00009 0.00011 2.62146 R3 2.04659 0.00001 0.00005 0.00000 0.00005 2.04664 R4 2.62415 0.00004 0.00022 -0.00007 0.00015 2.62430 R5 2.04578 0.00001 0.00005 -0.00001 0.00004 2.04582 R6 2.62134 0.00003 0.00020 -0.00009 0.00011 2.62146 R7 2.04659 0.00001 0.00005 0.00000 0.00005 2.04664 R8 2.63731 -0.00001 0.00018 -0.00018 0.00000 2.63731 R9 2.04789 0.00000 0.00004 -0.00003 0.00000 2.04789 R10 2.63731 -0.00001 0.00018 -0.00018 0.00000 2.63731 R11 2.80174 0.00004 0.00043 -0.00008 0.00035 2.80209 R12 2.04789 0.00000 0.00004 -0.00003 0.00000 2.04789 R13 2.63731 -0.00001 0.00018 -0.00018 0.00000 2.63731 R14 2.63731 -0.00001 0.00018 -0.00018 0.00000 2.63731 R15 2.62134 0.00003 0.00020 -0.00009 0.00011 2.62146 R16 2.04789 0.00000 0.00004 -0.00003 0.00000 2.04789 R17 2.62415 0.00004 0.00022 -0.00007 0.00015 2.62430 R18 2.04659 0.00001 0.00005 0.00000 0.00005 2.04664 R19 2.62415 0.00004 0.00022 -0.00007 0.00015 2.62430 R20 2.04578 0.00001 0.00005 -0.00001 0.00004 2.04582 R21 2.62134 0.00003 0.00020 -0.00009 0.00011 2.62146 R22 2.04659 0.00001 0.00005 0.00000 0.00005 2.04664 R23 2.04789 0.00000 0.00004 -0.00003 0.00000 2.04789 A1 2.09767 0.00001 0.00000 0.00006 0.00007 2.09774 A2 2.09527 0.00000 0.00000 0.00000 0.00001 2.09528 A3 2.09022 -0.00001 -0.00001 -0.00007 -0.00008 2.09014 A4 2.08719 -0.00003 -0.00003 -0.00013 -0.00016 2.08704 A5 2.09800 0.00002 0.00001 0.00006 0.00008 2.09807 A6 2.09800 0.00002 0.00001 0.00006 0.00008 2.09807 A7 2.09767 0.00001 0.00000 0.00006 0.00007 2.09774 A8 2.09527 0.00000 0.00000 0.00000 0.00001 2.09528 A9 2.09022 -0.00001 -0.00001 -0.00007 -0.00008 2.09014 A10 2.10746 0.00000 0.00002 -0.00001 0.00002 2.10748 A11 2.09248 -0.00007 -0.00013 -0.00045 -0.00058 2.09190 A12 2.08298 0.00007 0.00011 0.00045 0.00056 2.08354 A13 2.06891 0.00001 -0.00002 0.00002 -0.00001 2.06890 A14 2.10714 0.00000 0.00001 -0.00001 0.00000 2.10714 A15 2.10714 0.00000 0.00001 -0.00001 0.00000 2.10714 A16 2.10746 0.00000 0.00002 -0.00001 0.00002 2.10748 A17 2.09248 -0.00007 -0.00013 -0.00045 -0.00058 2.09190 A18 2.08298 0.00007 0.00011 0.00045 0.00056 2.08354 A19 2.10714 0.00000 0.00001 -0.00001 0.00000 2.10714 A20 2.10714 0.00000 0.00001 -0.00001 0.00000 2.10714 A21 2.06891 0.00001 -0.00002 0.00002 -0.00001 2.06890 A22 2.10746 0.00000 0.00002 -0.00001 0.00002 2.10748 A23 2.08298 0.00007 0.00011 0.00045 0.00056 2.08354 A24 2.09248 -0.00007 -0.00013 -0.00045 -0.00058 2.09190 A25 2.09767 0.00001 0.00000 0.00006 0.00007 2.09774 A26 2.09022 -0.00001 -0.00001 -0.00007 -0.00008 2.09014 A27 2.09527 0.00000 0.00000 0.00000 0.00001 2.09528 A28 2.08719 -0.00003 -0.00003 -0.00013 -0.00016 2.08704 A29 2.09800 0.00002 0.00001 0.00006 0.00008 2.09807 A30 2.09800 0.00002 0.00001 0.00006 0.00008 2.09807 A31 2.09767 0.00001 0.00000 0.00006 0.00007 2.09774 A32 2.09527 0.00000 0.00000 0.00000 0.00001 2.09528 A33 2.09022 -0.00001 -0.00001 -0.00007 -0.00008 2.09014 A34 2.10746 0.00000 0.00002 -0.00001 0.00002 2.10748 A35 2.08298 0.00007 0.00011 0.00045 0.00056 2.08354 A36 2.09248 -0.00007 -0.00013 -0.00045 -0.00058 2.09190 D1 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D2 3.14110 0.00000 -0.00003 0.00018 0.00015 3.14124 D3 3.13352 0.00000 -0.00005 -0.00013 -0.00018 3.13334 D4 -0.00808 0.00000 -0.00005 -0.00013 -0.00018 -0.00826 D5 0.00100 -0.00001 0.00007 -0.00037 -0.00030 0.00070 D6 3.11769 -0.00001 -0.00003 -0.00060 -0.00064 3.11705 D7 -3.13303 0.00000 0.00008 -0.00006 0.00003 -3.13301 D8 -0.01635 -0.00001 -0.00002 -0.00029 -0.00031 -0.01666 D9 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D10 3.13352 0.00000 -0.00005 -0.00013 -0.00018 3.13334 D11 3.14110 0.00000 -0.00003 0.00018 0.00015 3.14124 D12 -0.00808 0.00000 -0.00005 -0.00013 -0.00018 -0.00826 D13 0.00100 -0.00001 0.00007 -0.00037 -0.00030 0.00070 D14 3.11769 -0.00001 -0.00003 -0.00060 -0.00064 3.11705 D15 -3.13303 0.00000 0.00008 -0.00006 0.00003 -3.13301 D16 -0.01635 -0.00001 -0.00002 -0.00029 -0.00031 -0.01666 D17 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D18 3.14109 0.00000 -0.00003 0.00018 0.00015 3.14124 D19 -3.11732 0.00001 0.00007 0.00043 0.00050 -3.11682 D20 0.02427 0.00001 0.00007 0.00043 0.00050 0.02477 D21 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D22 -3.11732 0.00001 0.00007 0.00043 0.00050 -3.11682 D23 3.14109 0.00000 -0.00003 0.00018 0.00015 3.14124 D24 0.02427 0.00001 0.00007 0.00043 0.00050 0.02477 D25 0.71490 -0.00005 -0.00128 -0.00444 -0.00572 0.70918 D26 -2.42669 -0.00005 -0.00128 -0.00444 -0.00572 -2.43241 D27 -2.42669 -0.00005 -0.00128 -0.00444 -0.00572 -2.43241 D28 0.71490 -0.00005 -0.00128 -0.00444 -0.00572 0.70918 D29 3.14109 0.00000 -0.00003 0.00018 0.00015 3.14124 D30 0.02427 0.00001 0.00007 0.00043 0.00050 0.02477 D31 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D32 -3.11732 0.00001 0.00007 0.00043 0.00050 -3.11682 D33 3.14109 0.00000 -0.00003 0.00018 0.00015 3.14124 D34 0.02427 0.00001 0.00007 0.00043 0.00050 0.02477 D35 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D36 -3.11732 0.00001 0.00007 0.00043 0.00050 -3.11682 D37 0.00100 -0.00001 0.00007 -0.00037 -0.00030 0.00070 D38 -3.13303 0.00000 0.00008 -0.00006 0.00003 -3.13301 D39 3.11769 -0.00001 -0.00003 -0.00060 -0.00064 3.11705 D40 -0.01635 -0.00001 -0.00002 -0.00029 -0.00031 -0.01666 D41 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D42 3.14110 0.00000 -0.00003 0.00018 0.00015 3.14124 D43 3.13352 0.00000 -0.00005 -0.00013 -0.00018 3.13334 D44 -0.00808 0.00000 -0.00005 -0.00013 -0.00018 -0.00826 D45 -0.00050 0.00000 -0.00003 0.00018 0.00015 -0.00035 D46 3.13352 0.00000 -0.00005 -0.00013 -0.00018 3.13334 D47 3.14110 0.00000 -0.00003 0.00018 0.00015 3.14124 D48 -0.00808 0.00000 -0.00005 -0.00013 -0.00018 -0.00826 D49 0.00100 -0.00001 0.00007 -0.00037 -0.00030 0.00070 D50 3.11769 -0.00001 -0.00003 -0.00060 -0.00064 3.11705 D51 -3.13303 0.00000 0.00008 -0.00006 0.00003 -3.13301 D52 -0.01635 -0.00001 -0.00002 -0.00029 -0.00031 -0.01666 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011853 0.001800 NO RMS Displacement 0.003529 0.001200 NO Predicted change in Energy=-7.792108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009258 0.027166 0.002847 2 6 0 0.008449 0.000000 1.391299 3 6 0 1.215712 -0.027166 2.077095 4 6 0 2.414606 -0.027573 1.379229 5 6 0 2.428078 0.000000 -0.016040 6 6 0 1.208628 0.027573 -0.694200 7 1 0 1.202818 0.025778 -1.777882 8 6 0 3.709837 0.000000 -0.761556 9 6 0 4.774875 -0.801939 -0.348874 10 6 0 5.974041 -0.802559 -1.046274 11 6 0 6.129466 0.000000 -2.168895 12 6 0 5.076819 0.802559 -2.588860 13 6 0 3.877720 0.801939 -1.891347 14 1 0 3.067686 1.447300 -2.210341 15 1 0 5.192269 1.437184 -3.458852 16 1 0 7.065287 0.000000 -2.713201 17 1 0 6.787332 -1.437184 -0.716470 18 1 0 4.651641 -1.447300 0.512942 19 1 0 3.353686 -0.025778 1.920090 20 1 0 1.224107 -0.040716 3.160011 21 1 0 -0.927372 0.000000 1.935605 22 1 0 -0.927878 0.040716 -0.539881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388718 0.000000 3 C 2.400205 1.388718 0.000000 4 C 2.771845 2.406346 1.387215 0.000000 5 C 2.419046 2.799144 2.419046 1.395607 0.000000 6 C 1.387215 2.406346 2.771845 2.399277 1.395607 7 H 2.143732 3.386871 3.855362 3.382104 2.146162 8 C 3.778801 4.281946 3.778801 2.502267 1.482802 9 C 4.849972 5.137132 4.376442 3.026029 2.502267 10 C 6.112915 6.494163 5.744420 4.376442 3.778801 11 C 6.494163 7.081091 6.494163 5.137132 4.281946 12 C 5.744420 6.494163 6.112915 4.849972 3.778801 13 C 4.376442 5.137132 4.849972 3.677697 2.502267 14 H 4.033480 4.942208 4.897546 3.935324 2.705315 15 H 6.390235 7.243028 6.971659 5.767837 4.643188 16 H 7.560767 8.163693 7.560767 6.194963 5.364549 17 H 6.971659 7.243028 6.390235 5.049722 4.643188 18 H 4.897546 4.942208 4.033480 2.787544 2.705315 19 H 3.855362 3.386871 2.143732 1.083699 2.146162 20 H 3.383511 2.146584 1.083034 2.142113 3.396837 21 H 2.147921 1.082603 2.147921 3.388087 3.881747 22 H 1.083034 2.146584 3.383511 3.854847 3.396837 6 7 8 9 10 6 C 0.000000 7 H 1.083699 0.000000 8 C 2.502267 2.705315 0.000000 9 C 3.677697 3.935324 1.395607 0.000000 10 C 4.849972 4.897546 2.419046 1.387215 0.000000 11 C 5.137132 4.942208 2.799144 2.406346 1.388718 12 C 4.376442 4.033480 2.419046 2.771845 2.400205 13 C 3.026029 2.787544 1.395607 2.399277 2.771845 14 H 2.787544 2.384424 2.146162 3.382104 3.855362 15 H 5.049722 4.553399 3.396837 3.854847 3.383511 16 H 6.194963 5.936668 3.881747 3.388087 2.147921 17 H 5.767837 5.869723 3.396837 2.142113 1.083034 18 H 3.935324 4.394566 2.146162 1.083699 2.143732 19 H 3.382104 4.278304 2.705315 2.787544 4.033480 20 H 3.854847 4.938387 4.643188 5.049722 6.390235 21 H 3.388087 4.281163 5.364549 6.194963 7.560767 22 H 2.142113 2.464292 4.643188 5.767837 6.971659 11 12 13 14 15 11 C 0.000000 12 C 1.388718 0.000000 13 C 2.406346 1.387215 0.000000 14 H 3.386871 2.143732 1.083699 0.000000 15 H 2.146584 1.083034 2.142113 2.464292 0.000000 16 H 1.082603 2.147921 3.388087 4.281163 2.475821 17 H 2.146584 3.383511 3.854847 4.938387 4.280990 18 H 3.386871 3.855362 3.382104 4.278304 4.938387 19 H 4.942208 4.897546 3.935324 4.394566 5.869723 20 H 7.243028 6.971659 5.767837 5.869723 7.857470 21 H 8.163693 7.560767 6.194963 5.936668 8.283457 22 H 7.243028 6.390235 5.049722 4.553399 6.922911 16 17 18 19 20 16 H 0.000000 17 H 2.475821 0.000000 18 H 4.281163 2.464292 0.000000 19 H 5.936668 4.553399 2.384424 0.000000 20 H 8.283457 6.922911 4.553399 2.464292 0.000000 21 H 9.246296 8.283457 5.936668 4.281163 2.475821 22 H 8.283457 7.857470 5.869723 4.938387 4.280990 21 22 21 H 0.000000 22 H 2.475821 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417075 1.125298 2.841767 2 6 0 0.000000 0.000000 3.540545 3 6 0 0.417075 -1.125298 2.841767 4 6 0 0.416523 -1.125008 1.454552 5 6 0 0.000000 0.000000 0.741401 6 6 0 -0.416523 1.125008 1.454552 7 1 0 -0.764620 1.997831 0.914727 8 6 0 0.000000 0.000000 -0.741401 9 6 0 -0.416523 -1.125008 -1.454552 10 6 0 -0.417075 -1.125298 -2.841767 11 6 0 0.000000 0.000000 -3.540545 12 6 0 0.417075 1.125298 -2.841767 13 6 0 0.416523 1.125008 -1.454552 14 1 0 0.764620 1.997831 -0.914727 15 1 0 0.751144 2.004370 -3.378973 16 1 0 0.000000 0.000000 -4.623148 17 1 0 -0.751144 -2.004370 -3.378973 18 1 0 -0.764620 -1.997831 -0.914727 19 1 0 0.764620 -1.997831 0.914727 20 1 0 0.751144 -2.004370 3.378973 21 1 0 0.000000 0.000000 4.623148 22 1 0 -0.751144 2.004370 3.378973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8857757 0.5511107 0.4815292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9668679568 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.08D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 8.94D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/125027/Gau-6759.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.231304074 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0040 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 0.000024064 -0.000008983 0.000012796 2 6 0.000010431 0.000000000 -0.000006067 3 6 0.000000776 0.000008983 -0.000027244 4 6 -0.000028290 -0.000024429 -0.000019384 5 6 0.000056566 0.000000000 -0.000032901 6 6 0.000002862 0.000024429 0.000034174 7 1 -0.000016950 -0.000008856 0.000013601 8 6 -0.000056566 0.000000000 0.000032901 9 6 0.000009791 0.000039022 -0.000012421 10 6 -0.000023994 0.000009333 -0.000012676 11 6 -0.000010431 0.000000000 0.000006067 12 6 -0.000000845 -0.000009333 0.000027124 13 6 0.000015638 -0.000039022 -0.000002369 14 1 0.000022812 0.000004232 -0.000003521 15 1 -0.000002631 -0.000007560 0.000000490 16 1 -0.000006351 0.000000000 0.000003694 17 1 -0.000001727 0.000007560 0.000002045 18 1 0.000014340 -0.000004232 -0.000018088 19 1 -0.000020203 0.000008856 0.000008008 20 1 -0.000000097 -0.000006122 -0.000005181 21 1 0.000006351 0.000000000 -0.000003694 22 1 0.000004455 0.000006122 0.000002646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056566 RMS 0.000018178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046233 RMS 0.000013829 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.70D-07 DEPred=-7.79D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.18D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00651 0.01750 0.01750 0.02066 0.02066 Eigenvalues --- 0.02070 0.02103 0.02112 0.02112 0.02135 Eigenvalues --- 0.02139 0.02139 0.02145 0.02145 0.02146 Eigenvalues --- 0.02151 0.02152 0.02152 0.02168 0.14692 Eigenvalues --- 0.15995 0.15996 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.21909 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23742 Eigenvalues --- 0.25000 0.25000 0.35195 0.35205 0.35205 Eigenvalues --- 0.35205 0.35302 0.35302 0.35302 0.35320 Eigenvalues --- 0.35340 0.35384 0.36510 0.41679 0.41814 Eigenvalues --- 0.41814 0.42180 0.45458 0.45458 0.45774 Eigenvalues --- 0.46268 0.46319 0.46319 0.46545 0.55908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.77581799D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43430 -0.48168 0.04738 Iteration 1 RMS(Cart)= 0.00150443 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.42D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62430 -0.00004 -0.00001 -0.00006 -0.00007 2.62423 R2 2.62146 -0.00003 -0.00002 -0.00001 -0.00004 2.62142 R3 2.04664 -0.00001 0.00000 -0.00001 -0.00001 2.04663 R4 2.62430 -0.00004 -0.00001 -0.00006 -0.00007 2.62423 R5 2.04582 -0.00001 0.00000 -0.00002 -0.00002 2.04580 R6 2.62146 -0.00003 -0.00002 -0.00001 -0.00004 2.62142 R7 2.04664 -0.00001 0.00000 -0.00001 -0.00001 2.04663 R8 2.63731 -0.00002 -0.00006 0.00005 -0.00001 2.63730 R9 2.04789 -0.00001 -0.00001 -0.00004 -0.00005 2.04785 R10 2.63731 -0.00002 -0.00006 0.00005 -0.00001 2.63730 R11 2.80209 -0.00005 0.00000 -0.00005 -0.00006 2.80203 R12 2.04789 -0.00001 -0.00001 -0.00004 -0.00005 2.04785 R13 2.63731 -0.00002 -0.00006 0.00005 -0.00001 2.63730 R14 2.63731 -0.00002 -0.00006 0.00005 -0.00001 2.63730 R15 2.62146 -0.00003 -0.00002 -0.00001 -0.00004 2.62142 R16 2.04789 -0.00001 -0.00001 -0.00004 -0.00005 2.04785 R17 2.62430 -0.00004 -0.00001 -0.00006 -0.00007 2.62423 R18 2.04664 -0.00001 0.00000 -0.00001 -0.00001 2.04663 R19 2.62430 -0.00004 -0.00001 -0.00006 -0.00007 2.62423 R20 2.04582 -0.00001 0.00000 -0.00002 -0.00002 2.04580 R21 2.62146 -0.00003 -0.00002 -0.00001 -0.00004 2.62142 R22 2.04664 -0.00001 0.00000 -0.00001 -0.00001 2.04663 R23 2.04789 -0.00001 -0.00001 -0.00004 -0.00005 2.04785 A1 2.09774 0.00001 0.00003 0.00002 0.00005 2.09779 A2 2.09528 0.00000 0.00000 -0.00002 -0.00002 2.09526 A3 2.09014 0.00000 -0.00003 0.00000 -0.00003 2.09012 A4 2.08704 -0.00001 -0.00006 -0.00005 -0.00010 2.08694 A5 2.09807 0.00001 0.00003 0.00002 0.00005 2.09812 A6 2.09807 0.00001 0.00003 0.00002 0.00005 2.09812 A7 2.09774 0.00001 0.00003 0.00002 0.00005 2.09779 A8 2.09528 0.00000 0.00000 -0.00002 -0.00002 2.09526 A9 2.09014 0.00000 -0.00003 0.00000 -0.00003 2.09012 A10 2.10748 0.00001 0.00000 0.00010 0.00010 2.10758 A11 2.09190 -0.00002 -0.00021 -0.00006 -0.00027 2.09163 A12 2.08354 0.00001 0.00020 -0.00004 0.00016 2.08370 A13 2.06890 -0.00003 0.00001 -0.00020 -0.00019 2.06871 A14 2.10714 0.00002 0.00000 0.00010 0.00010 2.10724 A15 2.10714 0.00002 0.00000 0.00010 0.00010 2.10724 A16 2.10748 0.00001 0.00000 0.00010 0.00010 2.10758 A17 2.09190 -0.00002 -0.00021 -0.00006 -0.00027 2.09163 A18 2.08354 0.00001 0.00020 -0.00004 0.00016 2.08370 A19 2.10714 0.00002 0.00000 0.00010 0.00010 2.10724 A20 2.10714 0.00002 0.00000 0.00010 0.00010 2.10724 A21 2.06890 -0.00003 0.00001 -0.00020 -0.00019 2.06871 A22 2.10748 0.00001 0.00000 0.00010 0.00010 2.10758 A23 2.08354 0.00001 0.00020 -0.00004 0.00016 2.08370 A24 2.09190 -0.00002 -0.00021 -0.00006 -0.00027 2.09163 A25 2.09774 0.00001 0.00003 0.00002 0.00005 2.09779 A26 2.09014 0.00000 -0.00003 0.00000 -0.00003 2.09012 A27 2.09528 0.00000 0.00000 -0.00002 -0.00002 2.09526 A28 2.08704 -0.00001 -0.00006 -0.00005 -0.00010 2.08694 A29 2.09807 0.00001 0.00003 0.00002 0.00005 2.09812 A30 2.09807 0.00001 0.00003 0.00002 0.00005 2.09812 A31 2.09774 0.00001 0.00003 0.00002 0.00005 2.09779 A32 2.09528 0.00000 0.00000 -0.00002 -0.00002 2.09526 A33 2.09014 0.00000 -0.00003 0.00000 -0.00003 2.09012 A34 2.10748 0.00001 0.00000 0.00010 0.00010 2.10758 A35 2.08354 0.00001 0.00020 -0.00004 0.00016 2.08370 A36 2.09190 -0.00002 -0.00021 -0.00006 -0.00027 2.09163 D1 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D2 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D3 3.13334 0.00000 -0.00006 0.00016 0.00010 3.13344 D4 -0.00826 0.00000 -0.00006 0.00016 0.00010 -0.00816 D5 0.00070 0.00000 -0.00015 0.00014 -0.00001 0.00069 D6 3.11705 0.00000 -0.00026 -0.00002 -0.00029 3.11677 D7 -3.13301 0.00000 -0.00002 -0.00009 -0.00011 -3.13311 D8 -0.01666 -0.00001 -0.00013 -0.00025 -0.00038 -0.01704 D9 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D10 3.13334 0.00000 -0.00006 0.00016 0.00010 3.13344 D11 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D12 -0.00826 0.00000 -0.00006 0.00016 0.00010 -0.00816 D13 0.00070 0.00000 -0.00015 0.00014 -0.00001 0.00069 D14 3.11705 0.00000 -0.00026 -0.00002 -0.00029 3.11677 D15 -3.13301 0.00000 -0.00002 -0.00009 -0.00011 -3.13311 D16 -0.01666 -0.00001 -0.00013 -0.00025 -0.00038 -0.01704 D17 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D18 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D19 -3.11682 0.00000 0.00019 0.00009 0.00028 -3.11653 D20 0.02477 0.00000 0.00019 0.00009 0.00028 0.02506 D21 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D22 -3.11682 0.00000 0.00019 0.00009 0.00028 -3.11653 D23 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D24 0.02477 0.00000 0.00019 0.00009 0.00028 0.02506 D25 0.70918 -0.00001 -0.00202 -0.00043 -0.00246 0.70673 D26 -2.43241 -0.00001 -0.00202 -0.00043 -0.00246 -2.43487 D27 -2.43241 -0.00001 -0.00202 -0.00043 -0.00246 -2.43487 D28 0.70918 -0.00001 -0.00202 -0.00043 -0.00246 0.70673 D29 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D30 0.02477 0.00000 0.00019 0.00009 0.00028 0.02506 D31 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D32 -3.11682 0.00000 0.00019 0.00009 0.00028 -3.11653 D33 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D34 0.02477 0.00000 0.00019 0.00009 0.00028 0.02506 D35 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D36 -3.11682 0.00000 0.00019 0.00009 0.00028 -3.11653 D37 0.00070 0.00000 -0.00015 0.00014 -0.00001 0.00069 D38 -3.13301 0.00000 -0.00002 -0.00009 -0.00011 -3.13311 D39 3.11705 0.00000 -0.00026 -0.00002 -0.00029 3.11677 D40 -0.01666 -0.00001 -0.00013 -0.00025 -0.00038 -0.01704 D41 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D42 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D43 3.13334 0.00000 -0.00006 0.00016 0.00010 3.13344 D44 -0.00826 0.00000 -0.00006 0.00016 0.00010 -0.00816 D45 -0.00035 0.00000 0.00008 -0.00007 0.00001 -0.00034 D46 3.13334 0.00000 -0.00006 0.00016 0.00010 3.13344 D47 3.14124 0.00000 0.00008 -0.00007 0.00001 3.14125 D48 -0.00826 0.00000 -0.00006 0.00016 0.00010 -0.00816 D49 0.00070 0.00000 -0.00015 0.00014 -0.00001 0.00069 D50 3.11705 0.00000 -0.00026 -0.00002 -0.00029 3.11677 D51 -3.13301 0.00000 -0.00002 -0.00009 -0.00011 -3.13311 D52 -0.01666 -0.00001 -0.00013 -0.00025 -0.00038 -0.01704 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005163 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-1.144726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009242 0.028644 0.002974 2 6 0 0.008344 0.000000 1.391360 3 6 0 1.215594 -0.028644 2.077046 4 6 0 2.414469 -0.029044 1.379184 5 6 0 2.428091 0.000000 -0.016048 6 6 0 1.208599 0.029044 -0.694059 7 1 0 1.202501 0.028140 -1.777714 8 6 0 3.709824 0.000000 -0.761548 9 6 0 4.775426 -0.800793 -0.348118 10 6 0 5.974580 -0.801413 -1.045501 11 6 0 6.129571 0.000000 -2.168956 12 6 0 5.076414 0.801413 -2.589712 13 6 0 3.877336 0.800793 -1.892199 14 1 0 3.067176 1.445589 -2.211930 15 1 0 5.191406 1.435121 -3.460426 16 1 0 7.065383 0.000000 -2.713257 17 1 0 6.788274 -1.435121 -0.714942 18 1 0 4.652770 -1.445589 0.514170 19 1 0 3.353383 -0.028140 1.920282 20 1 0 1.224013 -0.043448 3.159942 21 1 0 -0.927468 0.000000 1.935661 22 1 0 -0.927864 0.043448 -0.539766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388682 0.000000 3 C 2.400072 1.388682 0.000000 4 C 2.771714 2.406331 1.387196 0.000000 5 C 2.419094 2.799281 2.419094 1.395601 0.000000 6 C 1.387196 2.406331 2.771714 2.399131 1.395601 7 H 2.143529 3.386715 3.855201 3.382033 2.146237 8 C 3.778839 4.282052 3.778839 2.502304 1.482771 9 C 4.850541 5.137327 4.376077 3.025441 2.502304 10 C 6.113392 6.494346 5.744165 4.376077 3.778839 11 C 6.494346 7.081333 6.494346 5.137327 4.282052 12 C 5.744165 6.494346 6.113392 4.850541 3.778839 13 C 4.376077 5.137327 4.850541 3.678390 2.502304 14 H 4.032927 4.942660 4.898677 3.936581 2.705560 15 H 6.389691 7.243172 6.972324 5.768621 4.643191 16 H 7.560943 8.163925 7.560943 6.195153 5.364645 17 H 6.972324 7.243172 6.389691 5.049019 4.643191 18 H 4.898677 4.942660 4.032927 2.786546 2.705560 19 H 3.855201 3.386715 2.143529 1.083673 2.146237 20 H 3.383388 2.146537 1.083029 2.142076 3.396851 21 H 2.147911 1.082592 2.147911 3.388075 3.881873 22 H 1.083029 2.146537 3.383388 3.854713 3.396851 6 7 8 9 10 6 C 0.000000 7 H 1.083673 0.000000 8 C 2.502304 2.705560 0.000000 9 C 3.678390 3.936581 1.395601 0.000000 10 C 4.850541 4.898677 2.419094 1.387196 0.000000 11 C 5.137327 4.942660 2.799281 2.406331 1.388682 12 C 4.376077 4.032927 2.419094 2.771714 2.400072 13 C 3.025441 2.786546 1.395601 2.399131 2.771714 14 H 2.786546 2.382167 2.146237 3.382033 3.855201 15 H 5.049019 4.552195 3.396851 3.854713 3.383388 16 H 6.195153 5.937122 3.881873 3.388075 2.147911 17 H 5.768621 5.871242 3.396851 2.142076 1.083029 18 H 3.936581 4.396472 2.146237 1.083673 2.143529 19 H 3.382033 4.278392 2.705560 2.786546 4.032927 20 H 3.854713 4.938222 4.643191 5.049019 6.389691 21 H 3.388075 4.280971 5.364645 6.195153 7.560943 22 H 2.142076 2.463982 4.643191 5.768621 6.972324 11 12 13 14 15 11 C 0.000000 12 C 1.388682 0.000000 13 C 2.406331 1.387196 0.000000 14 H 3.386715 2.143529 1.083673 0.000000 15 H 2.146537 1.083029 2.142076 2.463982 0.000000 16 H 1.082592 2.147911 3.388075 4.280971 2.475808 17 H 2.146537 3.383388 3.854713 4.938222 4.280883 18 H 3.386715 3.855201 3.382033 4.278392 4.938222 19 H 4.942660 4.898677 3.936581 4.396472 5.871242 20 H 7.243172 6.972324 5.768621 5.871242 7.858476 21 H 8.163925 7.560943 6.195153 5.937122 8.283595 22 H 7.243172 6.389691 5.049019 4.552195 6.921884 16 17 18 19 20 16 H 0.000000 17 H 2.475808 0.000000 18 H 4.280971 2.463982 0.000000 19 H 5.937122 4.552195 2.382167 0.000000 20 H 8.283595 6.921884 4.552195 2.463982 0.000000 21 H 9.246518 8.283595 5.937122 4.280971 2.475808 22 H 8.283595 7.858476 5.871242 4.938222 4.280883 21 22 21 H 0.000000 22 H 2.475808 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415664 1.125748 2.841845 2 6 0 0.000000 0.000000 3.540667 3 6 0 0.415664 -1.125748 2.841845 4 6 0 0.415115 -1.125450 1.454648 5 6 0 0.000000 0.000000 0.741386 6 6 0 -0.415115 1.125450 1.454648 7 1 0 -0.762430 1.998715 0.915085 8 6 0 0.000000 0.000000 -0.741386 9 6 0 -0.415115 -1.125450 -1.454648 10 6 0 -0.415664 -1.125748 -2.841845 11 6 0 0.000000 0.000000 -3.540667 12 6 0 0.415664 1.125748 -2.841845 13 6 0 0.415115 1.125450 -1.454648 14 1 0 0.762430 1.998715 -0.915085 15 1 0 0.748565 2.005278 -3.379019 16 1 0 0.000000 0.000000 -4.623259 17 1 0 -0.748565 -2.005278 -3.379019 18 1 0 -0.762430 -1.998715 -0.915085 19 1 0 0.762430 -1.998715 0.915085 20 1 0 0.748565 -2.005278 3.379019 21 1 0 0.000000 0.000000 4.623259 22 1 0 -0.748565 2.005278 3.379019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8860441 0.5511594 0.4814438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9713247299 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.07D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 8.94D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/125027/Gau-6759.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.231304204 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0040 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 0.000007262 0.000002388 -0.000002978 2 6 0.000001643 0.000000000 -0.000000955 3 6 0.000006179 -0.000002388 -0.000004840 4 6 -0.000018309 0.000002456 0.000009699 5 6 0.000042823 0.000000000 -0.000024907 6 6 -0.000017483 -0.000002456 0.000011119 7 1 0.000002143 0.000000008 -0.000002016 8 6 -0.000042823 0.000000000 0.000024907 9 6 0.000016749 -0.000001225 -0.000012381 10 6 -0.000006292 0.000002477 0.000004645 11 6 -0.000001643 0.000000000 0.000000955 12 6 -0.000007149 -0.000002477 0.000003172 13 6 0.000019043 0.000001225 -0.000008437 14 1 -0.000002724 0.000000450 0.000001018 15 1 -0.000002359 -0.000000409 0.000000889 16 1 -0.000000872 0.000000000 0.000000507 17 1 -0.000001939 0.000000409 0.000001611 18 1 -0.000002232 -0.000000450 0.000001865 19 1 0.000002812 -0.000000008 -0.000000866 20 1 0.000002161 -0.000000584 -0.000001229 21 1 0.000000872 0.000000000 -0.000000507 22 1 0.000002137 0.000000584 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042823 RMS 0.000010290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037296 RMS 0.000004496 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-07 DEPred=-1.14D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00609 0.01750 0.01750 0.02066 0.02066 Eigenvalues --- 0.02068 0.02103 0.02112 0.02112 0.02135 Eigenvalues --- 0.02139 0.02139 0.02141 0.02145 0.02145 Eigenvalues --- 0.02151 0.02152 0.02152 0.02180 0.15002 Eigenvalues --- 0.15995 0.15996 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16058 0.21898 Eigenvalues --- 0.22000 0.22000 0.22000 0.23359 0.23473 Eigenvalues --- 0.25000 0.25000 0.35205 0.35205 0.35205 Eigenvalues --- 0.35251 0.35302 0.35302 0.35302 0.35327 Eigenvalues --- 0.35340 0.35480 0.36773 0.41680 0.41814 Eigenvalues --- 0.41814 0.42181 0.45458 0.45458 0.45774 Eigenvalues --- 0.46319 0.46319 0.46545 0.46549 0.53012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05509 -0.03885 -0.02518 0.00894 Iteration 1 RMS(Cart)= 0.00017054 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.12D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 0.00000 -0.00002 0.00001 0.00000 2.62423 R2 2.62142 -0.00001 -0.00001 -0.00001 -0.00002 2.62140 R3 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R4 2.62423 0.00000 -0.00002 0.00001 0.00000 2.62423 R5 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R6 2.62142 -0.00001 -0.00001 -0.00001 -0.00002 2.62140 R7 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R8 2.63730 0.00000 -0.00001 0.00002 0.00001 2.63731 R9 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 R10 2.63730 0.00000 -0.00001 0.00002 0.00001 2.63731 R11 2.80203 -0.00004 -0.00003 -0.00008 -0.00010 2.80193 R12 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 R13 2.63730 0.00000 -0.00001 0.00002 0.00001 2.63731 R14 2.63730 0.00000 -0.00001 0.00002 0.00001 2.63731 R15 2.62142 -0.00001 -0.00001 -0.00001 -0.00002 2.62140 R16 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 R17 2.62423 0.00000 -0.00002 0.00001 0.00000 2.62423 R18 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R19 2.62423 0.00000 -0.00002 0.00001 0.00000 2.62423 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R21 2.62142 -0.00001 -0.00001 -0.00001 -0.00002 2.62140 R22 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R23 2.04785 0.00000 -0.00001 0.00001 0.00000 2.04785 A1 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A2 2.09526 0.00000 0.00000 0.00002 0.00001 2.09527 A3 2.09012 0.00000 0.00000 -0.00001 -0.00002 2.09010 A4 2.08694 0.00000 -0.00001 0.00000 -0.00001 2.08693 A5 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A6 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A7 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A8 2.09526 0.00000 0.00000 0.00002 0.00001 2.09527 A9 2.09012 0.00000 0.00000 -0.00001 -0.00002 2.09010 A10 2.10758 0.00000 0.00000 0.00001 0.00002 2.10759 A11 2.09163 0.00000 -0.00002 0.00001 -0.00001 2.09162 A12 2.08370 0.00000 0.00001 -0.00002 -0.00001 2.08369 A13 2.06871 -0.00001 -0.00001 -0.00002 -0.00003 2.06868 A14 2.10724 0.00000 0.00000 0.00001 0.00002 2.10725 A15 2.10724 0.00000 0.00000 0.00001 0.00002 2.10725 A16 2.10758 0.00000 0.00000 0.00001 0.00002 2.10759 A17 2.09163 0.00000 -0.00002 0.00001 -0.00001 2.09162 A18 2.08370 0.00000 0.00001 -0.00002 -0.00001 2.08369 A19 2.10724 0.00000 0.00000 0.00001 0.00002 2.10725 A20 2.10724 0.00000 0.00000 0.00001 0.00002 2.10725 A21 2.06871 -0.00001 -0.00001 -0.00002 -0.00003 2.06868 A22 2.10758 0.00000 0.00000 0.00001 0.00002 2.10759 A23 2.08370 0.00000 0.00001 -0.00002 -0.00001 2.08369 A24 2.09163 0.00000 -0.00002 0.00001 -0.00001 2.09162 A25 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A26 2.09012 0.00000 0.00000 -0.00001 -0.00002 2.09010 A27 2.09526 0.00000 0.00000 0.00002 0.00001 2.09527 A28 2.08694 0.00000 -0.00001 0.00000 -0.00001 2.08693 A29 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A30 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A31 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A32 2.09526 0.00000 0.00000 0.00002 0.00001 2.09527 A33 2.09012 0.00000 0.00000 -0.00001 -0.00002 2.09010 A34 2.10758 0.00000 0.00000 0.00001 0.00002 2.10759 A35 2.08370 0.00000 0.00001 -0.00002 -0.00001 2.08369 A36 2.09163 0.00000 -0.00002 0.00001 -0.00001 2.09162 D1 -0.00034 0.00000 0.00000 0.00003 0.00004 -0.00031 D2 3.14125 0.00000 0.00000 0.00003 0.00004 3.14129 D3 3.13344 0.00000 0.00001 0.00000 0.00001 3.13345 D4 -0.00816 0.00000 0.00001 0.00000 0.00001 -0.00815 D5 0.00069 0.00000 -0.00001 -0.00007 -0.00008 0.00062 D6 3.11677 0.00000 -0.00002 -0.00001 -0.00004 3.11673 D7 -3.13311 0.00000 -0.00001 -0.00004 -0.00005 -3.13316 D8 -0.01704 0.00000 -0.00002 0.00002 -0.00001 -0.01705 D9 -0.00034 0.00000 0.00000 0.00003 0.00004 -0.00031 D10 3.13344 0.00000 0.00001 0.00000 0.00001 3.13345 D11 3.14125 0.00000 0.00000 0.00003 0.00004 3.14129 D12 -0.00816 0.00000 0.00001 0.00000 0.00001 -0.00815 D13 0.00069 0.00000 -0.00001 -0.00007 -0.00008 0.00062 D14 3.11677 0.00000 -0.00002 -0.00001 -0.00004 3.11673 D15 -3.13311 0.00000 -0.00001 -0.00004 -0.00005 -3.13316 D16 -0.01704 0.00000 -0.00002 0.00002 -0.00001 -0.01705 D17 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00031 D18 3.14125 0.00000 0.00001 0.00003 0.00004 3.14129 D19 -3.11653 0.00000 0.00002 -0.00002 0.00000 -3.11653 D20 0.02506 0.00000 0.00002 -0.00002 0.00000 0.02506 D21 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00031 D22 -3.11653 0.00000 0.00002 -0.00002 0.00000 -3.11653 D23 3.14125 0.00000 0.00001 0.00003 0.00004 3.14129 D24 0.02506 0.00000 0.00002 -0.00002 0.00000 0.02506 D25 0.70673 0.00000 -0.00014 -0.00009 -0.00023 0.70650 D26 -2.43487 0.00000 -0.00014 -0.00009 -0.00023 -2.43510 D27 -2.43487 0.00000 -0.00014 -0.00009 -0.00023 -2.43510 D28 0.70673 0.00000 -0.00014 -0.00009 -0.00023 0.70650 D29 3.14125 0.00000 0.00001 0.00003 0.00004 3.14129 D30 0.02506 0.00000 0.00002 -0.00002 0.00000 0.02506 D31 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00031 D32 -3.11653 0.00000 0.00002 -0.00002 0.00000 -3.11653 D33 3.14125 0.00000 0.00001 0.00003 0.00004 3.14129 D34 0.02506 0.00000 0.00002 -0.00002 0.00000 0.02506 D35 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00031 D36 -3.11653 0.00000 0.00002 -0.00002 0.00000 -3.11653 D37 0.00069 0.00000 -0.00001 -0.00007 -0.00008 0.00062 D38 -3.13311 0.00000 -0.00001 -0.00004 -0.00005 -3.13316 D39 3.11677 0.00000 -0.00002 -0.00001 -0.00004 3.11673 D40 -0.01704 0.00000 -0.00002 0.00002 -0.00001 -0.01705 D41 -0.00034 0.00000 0.00000 0.00003 0.00004 -0.00031 D42 3.14125 0.00000 0.00000 0.00003 0.00004 3.14129 D43 3.13344 0.00000 0.00001 0.00000 0.00001 3.13345 D44 -0.00816 0.00000 0.00001 0.00000 0.00001 -0.00815 D45 -0.00034 0.00000 0.00000 0.00003 0.00004 -0.00031 D46 3.13344 0.00000 0.00001 0.00000 0.00001 3.13345 D47 3.14125 0.00000 0.00000 0.00003 0.00004 3.14129 D48 -0.00816 0.00000 0.00001 0.00000 0.00001 -0.00815 D49 0.00069 0.00000 -0.00001 -0.00007 -0.00008 0.00062 D50 3.11677 0.00000 -0.00002 -0.00001 -0.00004 3.11673 D51 -3.13311 0.00000 -0.00001 -0.00004 -0.00005 -3.13316 D52 -0.01704 0.00000 -0.00002 0.00002 -0.00001 -0.01705 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-4.254810D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,22) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3887 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0826 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,20) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3956 -DE/DX = 0.0 ! ! R14 R(8,13) 1.3956 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3872 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0837 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3887 -DE/DX = 0.0 ! ! R18 R(10,17) 1.083 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3887 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0826 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3872 -DE/DX = 0.0 ! ! R22 R(12,15) 1.083 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1943 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0494 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.7548 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5726 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.2137 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.2137 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1943 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.0494 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.7548 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7552 -DE/DX = 0.0 ! ! A11 A(3,4,19) 119.8415 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.3874 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5285 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7358 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7358 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.7552 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8415 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.3874 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.7358 -DE/DX = 0.0 ! ! A20 A(5,8,13) 120.7358 -DE/DX = 0.0 ! ! A21 A(9,8,13) 118.5285 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.7552 -DE/DX = 0.0 ! ! A23 A(8,9,18) 119.3874 -DE/DX = 0.0 ! ! A24 A(10,9,18) 119.8415 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.1943 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.7548 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.0494 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.5726 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.2137 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.2137 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.1943 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0494 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.7548 -DE/DX = 0.0 ! ! A34 A(8,13,12) 120.7552 -DE/DX = 0.0 ! ! A35 A(8,13,14) 119.3874 -DE/DX = 0.0 ! ! A36 A(12,13,14) 119.8415 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 179.9804 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.5327 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.4673 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0396 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.5776 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) -179.5141 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) -0.9761 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0196 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 179.5327 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 179.9804 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) -0.4673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0396 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 178.5776 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) -179.5141 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) -0.9761 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0198 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9802 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.5643 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 1.4357 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0198 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -178.5643 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9802 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 1.4357 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 40.4924 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) -139.5076 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -139.5076 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 40.4924 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 179.9802 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 1.4357 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) -0.0198 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) -178.5643 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 179.9802 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 1.4357 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) -0.0198 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) -178.5643 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0396 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) -179.5141 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) 178.5776 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) -0.9761 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) -0.0196 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 179.9804 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) 179.5327 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) -0.4673 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) -0.0196 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 179.5327 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 179.9804 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) -0.4673 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0396 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) 178.5776 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) -179.5141 -DE/DX = 0.0 ! ! D52 D(15,12,13,14) -0.9761 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009242 0.028644 0.002974 2 6 0 0.008344 0.000000 1.391360 3 6 0 1.215594 -0.028644 2.077046 4 6 0 2.414469 -0.029044 1.379184 5 6 0 2.428091 0.000000 -0.016048 6 6 0 1.208599 0.029044 -0.694059 7 1 0 1.202501 0.028140 -1.777714 8 6 0 3.709824 0.000000 -0.761548 9 6 0 4.775426 -0.800793 -0.348118 10 6 0 5.974580 -0.801413 -1.045501 11 6 0 6.129571 0.000000 -2.168956 12 6 0 5.076414 0.801413 -2.589712 13 6 0 3.877336 0.800793 -1.892199 14 1 0 3.067176 1.445589 -2.211930 15 1 0 5.191406 1.435121 -3.460426 16 1 0 7.065383 0.000000 -2.713257 17 1 0 6.788274 -1.435121 -0.714942 18 1 0 4.652770 -1.445589 0.514170 19 1 0 3.353383 -0.028140 1.920282 20 1 0 1.224013 -0.043448 3.159942 21 1 0 -0.927468 0.000000 1.935661 22 1 0 -0.927864 0.043448 -0.539766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388682 0.000000 3 C 2.400072 1.388682 0.000000 4 C 2.771714 2.406331 1.387196 0.000000 5 C 2.419094 2.799281 2.419094 1.395601 0.000000 6 C 1.387196 2.406331 2.771714 2.399131 1.395601 7 H 2.143529 3.386715 3.855201 3.382033 2.146237 8 C 3.778839 4.282052 3.778839 2.502304 1.482771 9 C 4.850541 5.137327 4.376077 3.025441 2.502304 10 C 6.113392 6.494346 5.744165 4.376077 3.778839 11 C 6.494346 7.081333 6.494346 5.137327 4.282052 12 C 5.744165 6.494346 6.113392 4.850541 3.778839 13 C 4.376077 5.137327 4.850541 3.678390 2.502304 14 H 4.032927 4.942660 4.898677 3.936581 2.705560 15 H 6.389691 7.243172 6.972324 5.768621 4.643191 16 H 7.560943 8.163925 7.560943 6.195153 5.364645 17 H 6.972324 7.243172 6.389691 5.049019 4.643191 18 H 4.898677 4.942660 4.032927 2.786546 2.705560 19 H 3.855201 3.386715 2.143529 1.083673 2.146237 20 H 3.383388 2.146537 1.083029 2.142076 3.396851 21 H 2.147911 1.082592 2.147911 3.388075 3.881873 22 H 1.083029 2.146537 3.383388 3.854713 3.396851 6 7 8 9 10 6 C 0.000000 7 H 1.083673 0.000000 8 C 2.502304 2.705560 0.000000 9 C 3.678390 3.936581 1.395601 0.000000 10 C 4.850541 4.898677 2.419094 1.387196 0.000000 11 C 5.137327 4.942660 2.799281 2.406331 1.388682 12 C 4.376077 4.032927 2.419094 2.771714 2.400072 13 C 3.025441 2.786546 1.395601 2.399131 2.771714 14 H 2.786546 2.382167 2.146237 3.382033 3.855201 15 H 5.049019 4.552195 3.396851 3.854713 3.383388 16 H 6.195153 5.937122 3.881873 3.388075 2.147911 17 H 5.768621 5.871242 3.396851 2.142076 1.083029 18 H 3.936581 4.396472 2.146237 1.083673 2.143529 19 H 3.382033 4.278392 2.705560 2.786546 4.032927 20 H 3.854713 4.938222 4.643191 5.049019 6.389691 21 H 3.388075 4.280971 5.364645 6.195153 7.560943 22 H 2.142076 2.463982 4.643191 5.768621 6.972324 11 12 13 14 15 11 C 0.000000 12 C 1.388682 0.000000 13 C 2.406331 1.387196 0.000000 14 H 3.386715 2.143529 1.083673 0.000000 15 H 2.146537 1.083029 2.142076 2.463982 0.000000 16 H 1.082592 2.147911 3.388075 4.280971 2.475808 17 H 2.146537 3.383388 3.854713 4.938222 4.280883 18 H 3.386715 3.855201 3.382033 4.278392 4.938222 19 H 4.942660 4.898677 3.936581 4.396472 5.871242 20 H 7.243172 6.972324 5.768621 5.871242 7.858476 21 H 8.163925 7.560943 6.195153 5.937122 8.283595 22 H 7.243172 6.389691 5.049019 4.552195 6.921884 16 17 18 19 20 16 H 0.000000 17 H 2.475808 0.000000 18 H 4.280971 2.463982 0.000000 19 H 5.937122 4.552195 2.382167 0.000000 20 H 8.283595 6.921884 4.552195 2.463982 0.000000 21 H 9.246518 8.283595 5.937122 4.280971 2.475808 22 H 8.283595 7.858476 5.871242 4.938222 4.280883 21 22 21 H 0.000000 22 H 2.475808 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415664 1.125748 2.841845 2 6 0 0.000000 0.000000 3.540667 3 6 0 0.415664 -1.125748 2.841845 4 6 0 0.415115 -1.125450 1.454648 5 6 0 0.000000 0.000000 0.741386 6 6 0 -0.415115 1.125450 1.454648 7 1 0 -0.762430 1.998715 0.915085 8 6 0 0.000000 0.000000 -0.741386 9 6 0 -0.415115 -1.125450 -1.454648 10 6 0 -0.415664 -1.125748 -2.841845 11 6 0 0.000000 0.000000 -3.540667 12 6 0 0.415664 1.125748 -2.841845 13 6 0 0.415115 1.125450 -1.454648 14 1 0 0.762430 1.998715 -0.915085 15 1 0 0.748565 2.005278 -3.379019 16 1 0 0.000000 0.000000 -4.623259 17 1 0 -0.748565 -2.005278 -3.379019 18 1 0 -0.762430 -1.998715 -0.915085 19 1 0 0.762430 -1.998715 0.915085 20 1 0 0.748565 -2.005278 3.379019 21 1 0 0.000000 0.000000 4.623259 22 1 0 -0.748565 2.005278 3.379019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8860441 0.5511594 0.4814438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (B3) (A) (B1) (A) (B1) (B2) (A) (B3) (B2) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (A) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B2) (A) (B1) (B1) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B2) (A) (B1) (B2) (B3) (A) (B3) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (B1) (A) (B2) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (B3) (B2) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B1) (A) (B2) (B2) (A) (B3) (A) (B1) (B3) (A) (B2) (B3) (B1) (B2) (B1) (B3) (A) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B1) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (A) (B2) (B3) (B1) (B1) (B3) (B3) (B1) (B2) (A) (B2) (A) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B2) (B3) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (A) (B3) (B1) (B1) (A) (B3) (B2) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B2) (B3) (B2) (B1) (A) (A) (B3) (B2) (B3) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B2) (B1) (A) (B1) (A) (B2) (B3) (B3) (A) (B1) (B2) (B3) (B1) (A) (B3) (B3) (B2) (B2) (A) (B3) (B2) (A) (B1) (B2) (B1) (B3) (A) (B1) (B2) (A) (B1) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55458 -10.55409 -10.54439 -10.54439 -10.54426 Alpha occ. eigenvalues -- -10.54426 -10.54345 -10.54345 -10.54334 -10.54334 Alpha occ. eigenvalues -- -10.54265 -10.54265 -0.98119 -0.95717 -0.88075 Alpha occ. eigenvalues -- -0.85172 -0.84368 -0.81904 -0.71242 -0.70681 Alpha occ. eigenvalues -- -0.67759 -0.66174 -0.61368 -0.57720 -0.54455 Alpha occ. eigenvalues -- -0.53726 -0.51331 -0.50912 -0.49525 -0.48958 Alpha occ. eigenvalues -- -0.48770 -0.45205 -0.43369 -0.43011 -0.41409 Alpha occ. eigenvalues -- -0.39692 -0.39662 -0.33566 -0.31113 -0.31102 Alpha occ. eigenvalues -- -0.28133 Alpha virt. eigenvalues -- -0.00762 0.00971 0.01385 0.01708 0.01934 Alpha virt. eigenvalues -- 0.02279 0.03417 0.03536 0.04542 0.05021 Alpha virt. eigenvalues -- 0.05078 0.05328 0.06247 0.06881 0.07787 Alpha virt. eigenvalues -- 0.08321 0.08548 0.10159 0.10213 0.11107 Alpha virt. eigenvalues -- 0.11519 0.11898 0.12472 0.13595 0.13991 Alpha virt. eigenvalues -- 0.14338 0.14609 0.15166 0.15899 0.16138 Alpha virt. eigenvalues -- 0.16786 0.17461 0.18197 0.18382 0.18809 Alpha virt. eigenvalues -- 0.18876 0.20285 0.20434 0.20970 0.21528 Alpha virt. eigenvalues -- 0.21781 0.22071 0.22227 0.22444 0.23267 Alpha virt. eigenvalues -- 0.23775 0.23812 0.24246 0.24503 0.25158 Alpha virt. eigenvalues -- 0.25497 0.25761 0.25818 0.26892 0.27406 Alpha virt. eigenvalues -- 0.27547 0.28118 0.29240 0.29354 0.29977 Alpha virt. eigenvalues -- 0.30507 0.31212 0.31851 0.33687 0.34684 Alpha virt. eigenvalues -- 0.36124 0.36359 0.36505 0.38827 0.40835 Alpha virt. eigenvalues -- 0.41538 0.46057 0.49068 0.52241 0.52630 Alpha virt. eigenvalues -- 0.53042 0.53123 0.54400 0.54441 0.55260 Alpha virt. eigenvalues -- 0.55693 0.56092 0.56140 0.57594 0.58277 Alpha virt. eigenvalues -- 0.58680 0.58893 0.59540 0.59835 0.61092 Alpha virt. eigenvalues -- 0.62284 0.62599 0.62818 0.64931 0.65675 Alpha virt. eigenvalues -- 0.66632 0.67163 0.67344 0.67638 0.68532 Alpha virt. eigenvalues -- 0.68700 0.69345 0.69914 0.70241 0.71015 Alpha virt. eigenvalues -- 0.71303 0.73035 0.74511 0.75576 0.76737 Alpha virt. eigenvalues -- 0.76903 0.77280 0.77513 0.79611 0.80663 Alpha virt. eigenvalues -- 0.80967 0.81149 0.82861 0.83520 0.83563 Alpha virt. eigenvalues -- 0.83728 0.84283 0.85267 0.85336 0.85595 Alpha virt. eigenvalues -- 0.85635 0.86894 0.87305 0.87736 0.87781 Alpha virt. eigenvalues -- 0.90770 0.90981 0.91393 0.91792 0.95999 Alpha virt. eigenvalues -- 0.96297 0.96437 0.97712 1.01112 1.01741 Alpha virt. eigenvalues -- 1.06122 1.07194 1.07771 1.11983 1.11988 Alpha virt. eigenvalues -- 1.15899 1.17161 1.18613 1.18720 1.20161 Alpha virt. eigenvalues -- 1.22965 1.23159 1.23212 1.25613 1.27796 Alpha virt. eigenvalues -- 1.27986 1.31437 1.32664 1.34143 1.35710 Alpha virt. eigenvalues -- 1.35766 1.36443 1.38217 1.39065 1.40033 Alpha virt. eigenvalues -- 1.40167 1.40959 1.42439 1.42981 1.43722 Alpha virt. eigenvalues -- 1.45394 1.47866 1.49484 1.51699 1.51996 Alpha virt. eigenvalues -- 1.52865 1.57808 1.57982 1.59940 1.59942 Alpha virt. eigenvalues -- 1.60134 1.62574 1.62931 1.64254 1.66692 Alpha virt. eigenvalues -- 1.71392 1.71583 1.72232 1.75460 1.77009 Alpha virt. eigenvalues -- 1.80251 1.81137 1.82110 1.82398 1.86039 Alpha virt. eigenvalues -- 1.94408 1.99321 1.99510 2.00164 2.03022 Alpha virt. eigenvalues -- 2.04336 2.14851 2.15557 2.25457 2.26567 Alpha virt. eigenvalues -- 2.27192 2.28300 2.36691 2.37118 2.39393 Alpha virt. eigenvalues -- 2.39656 2.50794 2.53689 2.57254 2.65879 Alpha virt. eigenvalues -- 2.67503 2.68230 2.68263 2.68989 2.73194 Alpha virt. eigenvalues -- 2.73240 2.75547 2.76405 2.77052 2.77614 Alpha virt. eigenvalues -- 2.78151 2.78399 2.78610 2.85139 2.89985 Alpha virt. eigenvalues -- 2.90433 2.91425 2.91890 2.91974 2.92232 Alpha virt. eigenvalues -- 2.95215 2.96320 2.97231 3.00891 3.02596 Alpha virt. eigenvalues -- 3.02857 3.06581 3.08654 3.08898 3.13261 Alpha virt. eigenvalues -- 3.14370 3.16516 3.16843 3.19331 3.19897 Alpha virt. eigenvalues -- 3.20527 3.20570 3.24516 3.25009 3.25951 Alpha virt. eigenvalues -- 3.26507 3.28316 3.29063 3.30079 3.30717 Alpha virt. eigenvalues -- 3.31346 3.33258 3.35555 3.36018 3.36470 Alpha virt. eigenvalues -- 3.36990 3.38926 3.41462 3.44041 3.48008 Alpha virt. eigenvalues -- 3.51023 3.51048 3.52039 3.53707 3.53947 Alpha virt. eigenvalues -- 3.55164 3.55779 3.57873 3.58100 3.59418 Alpha virt. eigenvalues -- 3.60267 3.61600 3.62180 3.62331 3.62807 Alpha virt. eigenvalues -- 3.64268 3.64363 3.67595 3.70458 3.70951 Alpha virt. eigenvalues -- 3.71867 3.75300 3.77193 3.77926 3.78499 Alpha virt. eigenvalues -- 3.78661 3.79153 3.79690 3.86405 3.86820 Alpha virt. eigenvalues -- 3.87782 3.90246 3.90793 3.91253 3.93524 Alpha virt. eigenvalues -- 3.93557 3.94676 3.95562 3.95637 3.97590 Alpha virt. eigenvalues -- 3.99033 4.00297 4.08286 4.10075 4.13386 Alpha virt. eigenvalues -- 4.14952 4.15939 4.39347 4.53430 4.53882 Alpha virt. eigenvalues -- 4.59359 4.61622 4.69697 4.78893 4.82943 Alpha virt. eigenvalues -- 4.83076 5.10401 5.30287 5.30860 23.71806 Alpha virt. eigenvalues -- 23.84396 24.02410 24.08815 24.09656 24.11785 Alpha virt. eigenvalues -- 24.16893 24.17202 24.21167 24.21549 24.22918 Alpha virt. eigenvalues -- 24.34675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452254 0.686307 -0.241747 -0.197318 -0.518422 0.472566 2 C 0.686307 5.108933 0.686307 -0.074503 -0.326352 -0.074503 3 C -0.241747 0.686307 5.452254 0.472566 -0.518422 -0.197318 4 C -0.197318 -0.074503 0.472566 6.795497 0.452071 -1.342227 5 C -0.518422 -0.326352 -0.518422 0.452071 6.971928 0.452071 6 C 0.472566 -0.074503 -0.197318 -1.342227 0.452071 6.795497 7 H -0.026519 0.005511 -0.005403 0.003547 -0.030974 0.372283 8 C 0.104853 -0.090816 0.104853 -0.232827 -1.104074 -0.232827 9 C -0.010756 0.002088 0.075542 -0.021416 -0.232827 0.200792 10 C -0.014960 0.005898 0.027676 0.075542 0.104853 -0.010756 11 C 0.005898 -0.001694 0.005898 0.002088 -0.090816 0.002088 12 C 0.027676 0.005898 -0.014960 -0.010756 0.104853 0.075542 13 C 0.075542 0.002088 -0.010756 0.200792 -0.232827 -0.021416 14 H -0.002022 0.000718 -0.001458 -0.012519 0.011120 0.031271 15 H -0.000182 -0.000004 -0.000060 0.000295 0.001583 -0.001237 16 H -0.000038 0.000008 -0.000038 -0.000181 0.004462 -0.000181 17 H -0.000060 -0.000004 -0.000182 -0.001237 0.001583 0.000295 18 H -0.001458 0.000718 -0.002022 0.031271 0.011120 -0.012519 19 H -0.005403 0.005511 -0.026519 0.372283 -0.030974 0.003547 20 H 0.011805 -0.031118 0.371903 -0.026218 0.026338 -0.008252 21 H -0.021208 0.369387 -0.021208 0.004151 0.003202 0.004151 22 H 0.371903 -0.031118 0.011805 -0.008252 0.026338 -0.026218 7 8 9 10 11 12 1 C -0.026519 0.104853 -0.010756 -0.014960 0.005898 0.027676 2 C 0.005511 -0.090816 0.002088 0.005898 -0.001694 0.005898 3 C -0.005403 0.104853 0.075542 0.027676 0.005898 -0.014960 4 C 0.003547 -0.232827 -0.021416 0.075542 0.002088 -0.010756 5 C -0.030974 -1.104074 -0.232827 0.104853 -0.090816 0.104853 6 C 0.372283 -0.232827 0.200792 -0.010756 0.002088 0.075542 7 H 0.525492 0.011120 -0.012519 -0.001458 0.000718 -0.002022 8 C 0.011120 6.971928 0.452071 -0.518422 -0.326352 -0.518422 9 C -0.012519 0.452071 6.795497 0.472566 -0.074503 -0.197318 10 C -0.001458 -0.518422 0.472566 5.452254 0.686307 -0.241747 11 C 0.000718 -0.326352 -0.074503 0.686307 5.108933 0.686307 12 C -0.002022 -0.518422 -0.197318 -0.241747 0.686307 5.452254 13 C 0.031271 0.452071 -1.342227 -0.197318 -0.074503 0.472566 14 H 0.000559 -0.030974 0.003547 -0.005403 0.005511 -0.026519 15 H 0.000057 0.026338 -0.008252 0.011805 -0.031118 0.371903 16 H 0.000000 0.003202 0.004151 -0.021208 0.369387 -0.021208 17 H 0.000001 0.026338 -0.026218 0.371903 -0.031118 0.011805 18 H 0.000095 -0.030974 0.372283 -0.026519 0.005511 -0.005403 19 H -0.000368 0.011120 0.031271 -0.002022 0.000718 -0.001458 20 H 0.000079 0.001583 -0.001237 -0.000182 -0.000004 -0.000060 21 H -0.000300 0.004462 -0.000181 -0.000038 0.000008 -0.000038 22 H -0.004775 0.001583 0.000295 -0.000060 -0.000004 -0.000182 13 14 15 16 17 18 1 C 0.075542 -0.002022 -0.000182 -0.000038 -0.000060 -0.001458 2 C 0.002088 0.000718 -0.000004 0.000008 -0.000004 0.000718 3 C -0.010756 -0.001458 -0.000060 -0.000038 -0.000182 -0.002022 4 C 0.200792 -0.012519 0.000295 -0.000181 -0.001237 0.031271 5 C -0.232827 0.011120 0.001583 0.004462 0.001583 0.011120 6 C -0.021416 0.031271 -0.001237 -0.000181 0.000295 -0.012519 7 H 0.031271 0.000559 0.000057 0.000000 0.000001 0.000095 8 C 0.452071 -0.030974 0.026338 0.003202 0.026338 -0.030974 9 C -1.342227 0.003547 -0.008252 0.004151 -0.026218 0.372283 10 C -0.197318 -0.005403 0.011805 -0.021208 0.371903 -0.026519 11 C -0.074503 0.005511 -0.031118 0.369387 -0.031118 0.005511 12 C 0.472566 -0.026519 0.371903 -0.021208 0.011805 -0.005403 13 C 6.795497 0.372283 -0.026218 0.004151 -0.008252 0.003547 14 H 0.372283 0.525492 -0.004775 -0.000300 0.000079 -0.000368 15 H -0.026218 -0.004775 0.541703 -0.004862 -0.000296 0.000079 16 H 0.004151 -0.000300 -0.004862 0.543703 -0.004862 -0.000300 17 H -0.008252 0.000079 -0.000296 -0.004862 0.541703 -0.004775 18 H 0.003547 -0.000368 0.000079 -0.000300 -0.004775 0.525492 19 H -0.012519 0.000095 0.000001 0.000000 0.000057 0.000559 20 H 0.000295 0.000001 0.000000 0.000000 0.000000 0.000057 21 H -0.000181 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.001237 0.000057 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C -0.005403 0.011805 -0.021208 0.371903 2 C 0.005511 -0.031118 0.369387 -0.031118 3 C -0.026519 0.371903 -0.021208 0.011805 4 C 0.372283 -0.026218 0.004151 -0.008252 5 C -0.030974 0.026338 0.003202 0.026338 6 C 0.003547 -0.008252 0.004151 -0.026218 7 H -0.000368 0.000079 -0.000300 -0.004775 8 C 0.011120 0.001583 0.004462 0.001583 9 C 0.031271 -0.001237 -0.000181 0.000295 10 C -0.002022 -0.000182 -0.000038 -0.000060 11 C 0.000718 -0.000004 0.000008 -0.000004 12 C -0.001458 -0.000060 -0.000038 -0.000182 13 C -0.012519 0.000295 -0.000181 -0.001237 14 H 0.000095 0.000001 0.000000 0.000057 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000057 0.000000 0.000000 0.000000 18 H 0.000559 0.000057 0.000000 0.000001 19 H 0.525492 -0.004775 -0.000300 0.000079 20 H -0.004775 0.541703 -0.004862 -0.000296 21 H -0.000300 -0.004862 0.543703 -0.004862 22 H 0.000079 -0.000296 -0.004862 0.541703 Mulliken charges: 1 1 C -0.168710 2 C -0.249258 3 C -0.168710 4 C -0.482647 5 C 0.914168 6 C -0.482647 7 H 0.133606 8 C 0.914168 9 C -0.482647 10 C -0.168710 11 C -0.249258 12 C -0.168710 13 C -0.482647 14 H 0.133606 15 H 0.123241 16 H 0.124113 17 H 0.123241 18 H 0.133606 19 H 0.133606 20 H 0.123241 21 H 0.124113 22 H 0.123241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045470 2 C -0.125146 3 C -0.045470 4 C -0.349041 5 C 0.914168 6 C -0.349041 8 C 0.914168 9 C -0.349041 10 C -0.045470 11 C -0.125146 12 C -0.045470 13 C -0.349041 Electronic spatial extent (au): = 2289.4307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.9151 YY= -63.7390 ZZ= -61.9217 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7232 YY= 3.4529 ZZ= 5.2702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -12.5151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.0734 YYYY= -499.2226 ZZZZ= -2292.4424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.4739 XXZZ= -495.8387 YYZZ= -475.2622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.019713247299D+02 E-N=-2.278141967915D+03 KE= 4.613901600145D+02 Symmetry A KE= 1.496126663395D+02 Symmetry B1 KE= 1.469554656963D+02 Symmetry B2 KE= 8.219506225964D+01 Symmetry B3 KE= 8.262696571905D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,9,A15,8,D14,0 H,9,B17,8,A16,13,D15,0 H,4,B18,5,A17,6,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.38868208 B2=1.38868208 B3=1.38719636 B4=1.39560073 B5=1.38719636 B6=1.08367326 B7=1.48277137 B8=1.39560073 B9=1.38719636 B10=1.38868208 B11=1.38868208 B12=1.38719636 B13=1.08367326 B14=1.08302917 B15=1.08259243 B16=1.08302917 B17=1.08367326 B18=1.08367326 B19=1.08302917 B20=1.08259243 B21=1.08302917 A1=119.57258608 A2=120.19428298 A3=120.75516795 A4=120.19428298 A5=119.84145924 A6=120.73575275 A7=120.73575275 A8=120.75516795 A9=120.19428298 A10=119.57258608 A11=120.19428298 A12=119.84145924 A13=120.04942945 A14=120.21370696 A15=119.75478081 A16=119.38741369 A17=119.38741369 A18=119.75478081 A19=120.21370696 A20=120.04942945 D1=-0.01964508 D2=0.03962371 D3=-0.01964508 D4=178.57756089 D5=179.98023368 D6=-139.50763668 D7=179.98023368 D8=0.03962371 D9=-0.01964508 D10=-0.01964508 D11=178.57756089 D12=179.53274243 D13=179.98035492 D14=-179.51408562 D15=-178.56427591 D16=-178.56427591 D17=-179.51408562 D18=179.98035492 D19=179.53274243 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\31-M ay-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Biphenyl \\0,1\C,0.0092415859,0.0286442877,0.0029739503\C,0.0083437586,-0.00000 00011,1.3913602865\C,1.2155935081,-0.0286442888,2.0770464152\C,2.41446 87323,-0.0290440449,1.3791841322\C,2.4280907714,0.0000000011,-0.016047 8486\C,1.2085993936,0.0290440459,-0.6940586302\H,1.2025007949,0.028140 1813,-1.7777143543\C,3.7098241142,0.0000000023,-0.76154807\C,4.7754259 687,-0.8007933891,-0.3481184762\C,5.9745804279,-0.8014134151,-1.045500 6725\C,6.1295711271,0.0000000045,-2.1689562052\C,5.0764142494,0.801413 4231,-2.5897115303\C,3.8773356767,0.8007933948,-1.8921988631\H,3.06717 63271,1.4455892754,-2.2119297483\H,5.1914060933,1.435120821,-3.4604261 702\H,7.0653828395,0.0000000054,-2.7132565019\H,6.788274376,-1.4351208 122,-0.7149416487\H,4.6527697761,-1.4455892705,0.51417003\H,3.35338287 33,-0.0281401793,1.9202822353\H,1.2240132106,-0.0434480847,3.159941669 \H,-0.9274679538,-0.000000002,1.9356605832\H,-0.9278639086,0.043448082 7,-0.5397656874\\Version=EM64L-G09RevD.01\State=1-A\HF=-463.2313042\RM SD=6.845e-09\RMSF=1.029e-05\Dipole=0.,0.,0.\Quadrupole=3.2657277,-5.25 50536,1.9893259,-1.5597776,-1.1219549,-2.6817147\PG=D02 [C2(H1C1C1.C1C 1H1),X(C8H8)]\\@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 31 minutes 26.2 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:17:52 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/125027/Gau-6759.chk" -------- Biphenyl -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.009241586,0.0286442877,0.0029739509 C,0,0.0083437587,-0.0000000011,1.3913602871 C,0,1.2155935082,-0.0286442888,2.0770464158 C,0,2.4144687324,-0.0290440448,1.3791841328 C,0,2.4280907715,0.0000000012,-0.016047848 C,0,1.2085993937,0.029044046,-0.6940586296 H,0,1.202500795,0.0281401813,-1.7777143537 C,0,3.7098241143,0.0000000024,-0.7615480694 C,0,4.7754259688,-0.800793389,-0.3481184756 C,0,5.974580428,-0.8014134151,-1.0455006719 C,0,6.1295711272,0.0000000046,-2.1689562046 C,0,5.0764142495,0.8014134231,-2.5897115298 C,0,3.8773356767,0.8007933949,-1.8921988625 H,0,3.0671763272,1.4455892754,-2.2119297477 H,0,5.1914060934,1.4351208211,-3.4604261696 H,0,7.0653828396,0.0000000055,-2.7132565013 H,0,6.7882743761,-1.4351208122,-0.7149416481 H,0,4.6527697761,-1.4455892704,0.5141700306 H,0,3.3533828734,-0.0281401793,1.9202822359 H,0,1.2240132107,-0.0434480846,3.1599416696 H,0,-0.9274679538,-0.0000000019,1.9356605838 H,0,-0.9278639085,0.0434480827,-0.5397656868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3872 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3887 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0826 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3872 calculate D2E/DX2 analytically ! ! R7 R(3,20) 1.083 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0837 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4828 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0837 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3956 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.3956 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3872 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3887 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.083 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3887 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.0826 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3872 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.083 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1943 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.0494 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 119.7548 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5726 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 120.2137 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 120.2137 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1943 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 120.0494 calculate D2E/DX2 analytically ! ! A9 A(4,3,20) 119.7548 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7552 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 119.8415 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.3874 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.5285 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.7358 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.7358 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7552 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.8415 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.3874 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.7358 calculate D2E/DX2 analytically ! ! A20 A(5,8,13) 120.7358 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 118.5285 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.7552 calculate D2E/DX2 analytically ! ! A23 A(8,9,18) 119.3874 calculate D2E/DX2 analytically ! ! A24 A(10,9,18) 119.8415 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.1943 calculate D2E/DX2 analytically ! ! A26 A(9,10,17) 119.7548 calculate D2E/DX2 analytically ! ! A27 A(11,10,17) 120.0494 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.5726 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 120.2137 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 120.2137 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.1943 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.0494 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 119.7548 calculate D2E/DX2 analytically ! ! A34 A(8,13,12) 120.7552 calculate D2E/DX2 analytically ! ! A35 A(8,13,14) 119.3874 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 119.8415 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0196 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 179.9804 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 179.5327 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) -0.4673 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0396 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 178.5776 calculate D2E/DX2 analytically ! ! D7 D(22,1,6,5) -179.5141 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,7) -0.9761 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0196 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,20) 179.5327 calculate D2E/DX2 analytically ! ! D11 D(21,2,3,4) 179.9804 calculate D2E/DX2 analytically ! ! D12 D(21,2,3,20) -0.4673 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0396 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 178.5776 calculate D2E/DX2 analytically ! ! D15 D(20,3,4,5) -179.5141 calculate D2E/DX2 analytically ! ! D16 D(20,3,4,19) -0.9761 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0198 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.9802 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) -178.5643 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,8) 1.4357 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.0198 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -178.5643 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 179.9802 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 1.4357 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 40.4924 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,13) -139.5076 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -139.5076 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,13) 40.4924 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 179.9802 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,18) 1.4357 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,10) -0.0198 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,18) -178.5643 calculate D2E/DX2 analytically ! ! D33 D(5,8,13,12) 179.9802 calculate D2E/DX2 analytically ! ! D34 D(5,8,13,14) 1.4357 calculate D2E/DX2 analytically ! ! D35 D(9,8,13,12) -0.0198 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,14) -178.5643 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0396 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,17) -179.5141 calculate D2E/DX2 analytically ! ! D39 D(18,9,10,11) 178.5776 calculate D2E/DX2 analytically ! ! D40 D(18,9,10,17) -0.9761 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) -0.0196 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,16) 179.9804 calculate D2E/DX2 analytically ! ! D43 D(17,10,11,12) 179.5327 calculate D2E/DX2 analytically ! ! D44 D(17,10,11,16) -0.4673 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,13) -0.0196 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,15) 179.5327 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,13) 179.9804 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,15) -0.4673 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,8) 0.0396 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) 178.5776 calculate D2E/DX2 analytically ! ! D51 D(15,12,13,8) -179.5141 calculate D2E/DX2 analytically ! ! D52 D(15,12,13,14) -0.9761 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009242 0.028644 0.002974 2 6 0 0.008344 0.000000 1.391360 3 6 0 1.215594 -0.028644 2.077046 4 6 0 2.414469 -0.029044 1.379184 5 6 0 2.428091 0.000000 -0.016048 6 6 0 1.208599 0.029044 -0.694059 7 1 0 1.202501 0.028140 -1.777714 8 6 0 3.709824 0.000000 -0.761548 9 6 0 4.775426 -0.800793 -0.348118 10 6 0 5.974580 -0.801413 -1.045501 11 6 0 6.129571 0.000000 -2.168956 12 6 0 5.076414 0.801413 -2.589712 13 6 0 3.877336 0.800793 -1.892199 14 1 0 3.067176 1.445589 -2.211930 15 1 0 5.191406 1.435121 -3.460426 16 1 0 7.065383 0.000000 -2.713257 17 1 0 6.788274 -1.435121 -0.714942 18 1 0 4.652770 -1.445589 0.514170 19 1 0 3.353383 -0.028140 1.920282 20 1 0 1.224013 -0.043448 3.159942 21 1 0 -0.927468 0.000000 1.935661 22 1 0 -0.927864 0.043448 -0.539766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388682 0.000000 3 C 2.400072 1.388682 0.000000 4 C 2.771714 2.406331 1.387196 0.000000 5 C 2.419094 2.799281 2.419094 1.395601 0.000000 6 C 1.387196 2.406331 2.771714 2.399131 1.395601 7 H 2.143529 3.386715 3.855201 3.382033 2.146237 8 C 3.778839 4.282052 3.778839 2.502304 1.482771 9 C 4.850541 5.137327 4.376077 3.025441 2.502304 10 C 6.113392 6.494346 5.744165 4.376077 3.778839 11 C 6.494346 7.081333 6.494346 5.137327 4.282052 12 C 5.744165 6.494346 6.113392 4.850541 3.778839 13 C 4.376077 5.137327 4.850541 3.678390 2.502304 14 H 4.032927 4.942660 4.898677 3.936581 2.705560 15 H 6.389691 7.243172 6.972324 5.768621 4.643191 16 H 7.560943 8.163925 7.560943 6.195153 5.364645 17 H 6.972324 7.243172 6.389691 5.049019 4.643191 18 H 4.898677 4.942660 4.032927 2.786546 2.705560 19 H 3.855201 3.386715 2.143529 1.083673 2.146237 20 H 3.383388 2.146537 1.083029 2.142076 3.396851 21 H 2.147911 1.082592 2.147911 3.388075 3.881873 22 H 1.083029 2.146537 3.383388 3.854713 3.396851 6 7 8 9 10 6 C 0.000000 7 H 1.083673 0.000000 8 C 2.502304 2.705560 0.000000 9 C 3.678390 3.936581 1.395601 0.000000 10 C 4.850541 4.898677 2.419094 1.387196 0.000000 11 C 5.137327 4.942660 2.799281 2.406331 1.388682 12 C 4.376077 4.032927 2.419094 2.771714 2.400072 13 C 3.025441 2.786546 1.395601 2.399131 2.771714 14 H 2.786546 2.382167 2.146237 3.382033 3.855201 15 H 5.049019 4.552195 3.396851 3.854713 3.383388 16 H 6.195153 5.937122 3.881873 3.388075 2.147911 17 H 5.768621 5.871242 3.396851 2.142076 1.083029 18 H 3.936581 4.396472 2.146237 1.083673 2.143529 19 H 3.382033 4.278392 2.705560 2.786546 4.032927 20 H 3.854713 4.938222 4.643191 5.049019 6.389691 21 H 3.388075 4.280971 5.364645 6.195153 7.560943 22 H 2.142076 2.463982 4.643191 5.768621 6.972324 11 12 13 14 15 11 C 0.000000 12 C 1.388682 0.000000 13 C 2.406331 1.387196 0.000000 14 H 3.386715 2.143529 1.083673 0.000000 15 H 2.146537 1.083029 2.142076 2.463982 0.000000 16 H 1.082592 2.147911 3.388075 4.280971 2.475808 17 H 2.146537 3.383388 3.854713 4.938222 4.280883 18 H 3.386715 3.855201 3.382033 4.278392 4.938222 19 H 4.942660 4.898677 3.936581 4.396472 5.871242 20 H 7.243172 6.972324 5.768621 5.871242 7.858476 21 H 8.163925 7.560943 6.195153 5.937122 8.283595 22 H 7.243172 6.389691 5.049019 4.552195 6.921884 16 17 18 19 20 16 H 0.000000 17 H 2.475808 0.000000 18 H 4.280971 2.463982 0.000000 19 H 5.937122 4.552195 2.382167 0.000000 20 H 8.283595 6.921884 4.552195 2.463982 0.000000 21 H 9.246518 8.283595 5.937122 4.280971 2.475808 22 H 8.283595 7.858476 5.871242 4.938222 4.280883 21 22 21 H 0.000000 22 H 2.475808 0.000000 Stoichiometry C12H10 Framework group D2[C2(HCC.CCH),X(C8H8)] Deg. of freedom 15 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415664 1.125748 2.841845 2 6 0 0.000000 0.000000 3.540667 3 6 0 0.415664 -1.125748 2.841845 4 6 0 0.415115 -1.125450 1.454648 5 6 0 0.000000 0.000000 0.741386 6 6 0 -0.415115 1.125450 1.454648 7 1 0 -0.762430 1.998715 0.915085 8 6 0 0.000000 0.000000 -0.741386 9 6 0 -0.415115 -1.125450 -1.454648 10 6 0 -0.415664 -1.125748 -2.841845 11 6 0 0.000000 0.000000 -3.540667 12 6 0 0.415664 1.125748 -2.841845 13 6 0 0.415115 1.125450 -1.454648 14 1 0 0.762430 1.998715 -0.915085 15 1 0 0.748565 2.005278 -3.379019 16 1 0 0.000000 0.000000 -4.623259 17 1 0 -0.748565 -2.005278 -3.379019 18 1 0 -0.762430 -1.998715 -0.915085 19 1 0 0.762430 -1.998715 0.915085 20 1 0 0.748565 -2.005278 3.379019 21 1 0 0.000000 0.000000 4.623259 22 1 0 -0.748565 2.005278 3.379019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8860441 0.5511594 0.4814438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 96 symmetry adapted cartesian basis functions of B3 symmetry. There are 100 symmetry adapted basis functions of A symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. There are 92 symmetry adapted basis functions of B3 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9713247299 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.07D-06 NBF= 100 100 92 92 NBsUse= 382 1.00D-06 EigRej= 8.94D-07 NBFU= 99 99 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/125027/Gau-6759.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (B3) (A) (B1) (A) (B1) (B2) (A) (B3) (B2) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (A) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B2) (A) (B1) (B1) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B2) (A) (B1) (B2) (B3) (A) (B3) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (B1) (A) (B2) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (B3) (B2) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B1) (A) (B2) (B2) (A) (B3) (A) (B1) (B3) (A) (B2) (B3) (B1) (B2) (B1) (B3) (A) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B1) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (A) (B2) (B3) (B1) (B1) (B3) (B3) (B1) (B2) (A) (B2) (A) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B2) (B3) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (A) (B3) (B1) (B1) (A) (B3) (B2) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B2) (B3) (B2) (B1) (A) (A) (B3) (B2) (B3) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B2) (B1) (A) (B1) (A) (B2) (B3) (B3) (A) (B1) (B2) (B3) (B1) (A) (B3) (B3) (B2) (B2) (A) (B3) (B2) (A) (B1) (B2) (B1) (B3) (A) (B1) (B2) (A) (B1) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -463.231304204 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 382 NBasis= 384 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 382 NOA= 41 NOB= 41 NVA= 341 NVB= 341 **** Warning!!: The largest alpha MO coefficient is 0.15623369D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.83D-14 4.17D-09 XBig12= 1.42D+02 7.76D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.83D-14 4.17D-09 XBig12= 2.35D+01 1.00D+00. 24 vectors produced by pass 2 Test12= 5.83D-14 4.17D-09 XBig12= 1.34D+00 2.33D-01. 24 vectors produced by pass 3 Test12= 5.83D-14 4.17D-09 XBig12= 5.30D-02 4.57D-02. 24 vectors produced by pass 4 Test12= 5.83D-14 4.17D-09 XBig12= 1.70D-03 7.10D-03. 24 vectors produced by pass 5 Test12= 5.83D-14 4.17D-09 XBig12= 2.53D-05 5.01D-04. 24 vectors produced by pass 6 Test12= 5.83D-14 4.17D-09 XBig12= 2.81D-07 8.96D-05. 20 vectors produced by pass 7 Test12= 5.83D-14 4.17D-09 XBig12= 2.36D-09 8.92D-06. 10 vectors produced by pass 8 Test12= 5.83D-14 4.17D-09 XBig12= 1.66D-11 6.28D-07. 7 vectors produced by pass 9 Test12= 5.83D-14 4.17D-09 XBig12= 5.91D-13 1.13D-07. 6 vectors produced by pass 10 Test12= 5.83D-14 4.17D-09 XBig12= 1.40D-13 5.15D-08. 6 vectors produced by pass 11 Test12= 5.83D-14 4.17D-09 XBig12= 1.72D-14 1.95D-08. 5 vectors produced by pass 12 Test12= 5.83D-14 4.17D-09 XBig12= 4.55D-15 1.39D-08. 5 vectors produced by pass 13 Test12= 5.83D-14 4.17D-09 XBig12= 4.93D-15 1.90D-08. 5 vectors produced by pass 14 Test12= 5.83D-14 4.17D-09 XBig12= 1.54D-14 2.79D-08. 5 vectors produced by pass 15 Test12= 5.83D-14 4.17D-09 XBig12= 1.77D-14 2.29D-08. 5 vectors produced by pass 16 Test12= 5.83D-14 4.17D-09 XBig12= 6.84D-15 1.28D-08. 2 vectors produced by pass 17 Test12= 5.83D-14 4.17D-09 XBig12= 2.43D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 244 with 24 vectors. Isotropic polarizability for W= 0.000000 137.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B1) (B1) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B1) (A) (B1) (A) (B2) (B3) (B1) (A) (B2) (B3) (B1) (A) (B1) (A) (B2) (B1) (B3) (B2) (A) (B3) (B3) (B2) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) Virtual (B3) (A) (B1) (A) (B1) (B2) (A) (B3) (B2) (B3) (B1) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (A) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B2) (A) (B1) (B1) (B3) (A) (B2) (B1) (B3) (B1) (A) (B2) (B3) (B2) (A) (B1) (B2) (B3) (A) (B3) (B1) (B3) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (B1) (A) (B2) (A) (B3) (B2) (B1) (B1) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (B3) (B2) (A) (B1) (A) (B2) (B3) (B1) (B3) (B2) (B1) (A) (B2) (B2) (A) (B3) (A) (B1) (B3) (A) (B2) (B3) (B1) (B2) (B1) (B3) (A) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B1) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (B1) (A) (A) (B2) (B3) (B1) (A) (A) (B2) (B3) (B1) (B1) (B3) (B3) (B1) (B2) (A) (B2) (A) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B2) (A) (B3) (B3) (B1) (B2) (A) (B3) (A) (B2) (B3) (B1) (B1) (B2) (A) (B2) (B1) (B3) (B1) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (B2) (B3) (B2) (B3) (A) (B1) (B2) (A) (B1) (B1) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B2) (B3) (B2) (A) (B3) (B1) (B1) (A) (B3) (B2) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (A) (B2) (B3) (B1) (B2) (A) (B1) (B3) (B2) (A) (B1) (B3) (B1) (A) (B2) (B2) (B3) (B2) (B1) (A) (A) (B3) (B2) (B3) (B3) (B2) (A) (B1) (B3) (B2) (A) (B1) (A) (B1) (B3) (B2) (A) (B1) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B2) (B1) (A) (B1) (A) (B2) (B3) (B3) (A) (B1) (B2) (B3) (B1) (A) (B3) (B3) (B2) (B2) (A) (B3) (B2) (A) (B1) (B2) (B1) (B3) (A) (B1) (B2) (A) (B1) (A) (B1) (B3) (B2) (B1) (B3) (B2) (A) (A) (B1) (B3) (B1) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) (A) (B1) (A) (B3) (B2) (B1) (B3) (B2) (A) (B1) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B3) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.55458 -10.55409 -10.54439 -10.54439 -10.54426 Alpha occ. eigenvalues -- -10.54426 -10.54345 -10.54345 -10.54334 -10.54334 Alpha occ. eigenvalues -- -10.54265 -10.54265 -0.98119 -0.95717 -0.88075 Alpha occ. eigenvalues -- -0.85172 -0.84368 -0.81904 -0.71242 -0.70681 Alpha occ. eigenvalues -- -0.67759 -0.66174 -0.61368 -0.57720 -0.54455 Alpha occ. eigenvalues -- -0.53726 -0.51331 -0.50912 -0.49525 -0.48958 Alpha occ. eigenvalues -- -0.48770 -0.45205 -0.43369 -0.43011 -0.41409 Alpha occ. eigenvalues -- -0.39692 -0.39662 -0.33566 -0.31113 -0.31102 Alpha occ. eigenvalues -- -0.28133 Alpha virt. eigenvalues -- -0.00762 0.00971 0.01385 0.01708 0.01934 Alpha virt. eigenvalues -- 0.02279 0.03417 0.03536 0.04542 0.05021 Alpha virt. eigenvalues -- 0.05078 0.05328 0.06247 0.06881 0.07787 Alpha virt. eigenvalues -- 0.08321 0.08548 0.10159 0.10213 0.11107 Alpha virt. eigenvalues -- 0.11519 0.11898 0.12472 0.13595 0.13991 Alpha virt. eigenvalues -- 0.14338 0.14609 0.15166 0.15899 0.16138 Alpha virt. eigenvalues -- 0.16786 0.17461 0.18197 0.18382 0.18809 Alpha virt. eigenvalues -- 0.18876 0.20285 0.20434 0.20970 0.21528 Alpha virt. eigenvalues -- 0.21781 0.22071 0.22227 0.22444 0.23267 Alpha virt. eigenvalues -- 0.23775 0.23812 0.24246 0.24503 0.25158 Alpha virt. eigenvalues -- 0.25497 0.25761 0.25818 0.26892 0.27406 Alpha virt. eigenvalues -- 0.27547 0.28118 0.29240 0.29354 0.29977 Alpha virt. eigenvalues -- 0.30507 0.31212 0.31851 0.33687 0.34684 Alpha virt. eigenvalues -- 0.36124 0.36359 0.36505 0.38827 0.40835 Alpha virt. eigenvalues -- 0.41538 0.46057 0.49068 0.52241 0.52630 Alpha virt. eigenvalues -- 0.53042 0.53123 0.54400 0.54441 0.55260 Alpha virt. eigenvalues -- 0.55693 0.56092 0.56140 0.57594 0.58277 Alpha virt. eigenvalues -- 0.58680 0.58893 0.59540 0.59835 0.61092 Alpha virt. eigenvalues -- 0.62284 0.62599 0.62818 0.64931 0.65675 Alpha virt. eigenvalues -- 0.66632 0.67163 0.67344 0.67638 0.68532 Alpha virt. eigenvalues -- 0.68700 0.69345 0.69914 0.70241 0.71015 Alpha virt. eigenvalues -- 0.71303 0.73035 0.74511 0.75576 0.76737 Alpha virt. eigenvalues -- 0.76903 0.77280 0.77513 0.79611 0.80663 Alpha virt. eigenvalues -- 0.80967 0.81149 0.82861 0.83520 0.83563 Alpha virt. eigenvalues -- 0.83728 0.84283 0.85267 0.85336 0.85595 Alpha virt. eigenvalues -- 0.85635 0.86894 0.87305 0.87736 0.87781 Alpha virt. eigenvalues -- 0.90770 0.90981 0.91393 0.91792 0.95999 Alpha virt. eigenvalues -- 0.96297 0.96437 0.97712 1.01112 1.01741 Alpha virt. eigenvalues -- 1.06122 1.07194 1.07771 1.11983 1.11988 Alpha virt. eigenvalues -- 1.15899 1.17161 1.18613 1.18720 1.20161 Alpha virt. eigenvalues -- 1.22965 1.23159 1.23212 1.25613 1.27796 Alpha virt. eigenvalues -- 1.27986 1.31437 1.32664 1.34143 1.35710 Alpha virt. eigenvalues -- 1.35766 1.36443 1.38217 1.39065 1.40033 Alpha virt. eigenvalues -- 1.40167 1.40959 1.42439 1.42981 1.43722 Alpha virt. eigenvalues -- 1.45394 1.47866 1.49484 1.51699 1.51996 Alpha virt. eigenvalues -- 1.52865 1.57808 1.57982 1.59940 1.59942 Alpha virt. eigenvalues -- 1.60134 1.62574 1.62931 1.64254 1.66692 Alpha virt. eigenvalues -- 1.71392 1.71583 1.72232 1.75460 1.77009 Alpha virt. eigenvalues -- 1.80251 1.81137 1.82110 1.82398 1.86039 Alpha virt. eigenvalues -- 1.94408 1.99321 1.99510 2.00164 2.03022 Alpha virt. eigenvalues -- 2.04336 2.14851 2.15557 2.25457 2.26567 Alpha virt. eigenvalues -- 2.27192 2.28300 2.36691 2.37118 2.39393 Alpha virt. eigenvalues -- 2.39656 2.50794 2.53689 2.57254 2.65879 Alpha virt. eigenvalues -- 2.67503 2.68230 2.68263 2.68989 2.73194 Alpha virt. eigenvalues -- 2.73240 2.75547 2.76405 2.77052 2.77614 Alpha virt. eigenvalues -- 2.78151 2.78399 2.78610 2.85139 2.89985 Alpha virt. eigenvalues -- 2.90433 2.91425 2.91890 2.91974 2.92232 Alpha virt. eigenvalues -- 2.95215 2.96320 2.97231 3.00891 3.02596 Alpha virt. eigenvalues -- 3.02857 3.06581 3.08654 3.08898 3.13261 Alpha virt. eigenvalues -- 3.14370 3.16516 3.16843 3.19331 3.19897 Alpha virt. eigenvalues -- 3.20527 3.20570 3.24516 3.25009 3.25951 Alpha virt. eigenvalues -- 3.26507 3.28316 3.29063 3.30079 3.30717 Alpha virt. eigenvalues -- 3.31346 3.33258 3.35555 3.36018 3.36470 Alpha virt. eigenvalues -- 3.36990 3.38926 3.41462 3.44041 3.48008 Alpha virt. eigenvalues -- 3.51023 3.51048 3.52039 3.53707 3.53947 Alpha virt. eigenvalues -- 3.55164 3.55779 3.57873 3.58100 3.59418 Alpha virt. eigenvalues -- 3.60267 3.61600 3.62180 3.62331 3.62807 Alpha virt. eigenvalues -- 3.64268 3.64363 3.67595 3.70458 3.70951 Alpha virt. eigenvalues -- 3.71867 3.75300 3.77193 3.77926 3.78499 Alpha virt. eigenvalues -- 3.78661 3.79153 3.79690 3.86405 3.86820 Alpha virt. eigenvalues -- 3.87782 3.90246 3.90793 3.91253 3.93524 Alpha virt. eigenvalues -- 3.93557 3.94676 3.95562 3.95637 3.97590 Alpha virt. eigenvalues -- 3.99033 4.00297 4.08286 4.10075 4.13386 Alpha virt. eigenvalues -- 4.14952 4.15939 4.39347 4.53430 4.53882 Alpha virt. eigenvalues -- 4.59359 4.61622 4.69697 4.78893 4.82943 Alpha virt. eigenvalues -- 4.83076 5.10401 5.30287 5.30860 23.71806 Alpha virt. eigenvalues -- 23.84396 24.02410 24.08815 24.09656 24.11785 Alpha virt. eigenvalues -- 24.16893 24.17202 24.21167 24.21549 24.22918 Alpha virt. eigenvalues -- 24.34675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452254 0.686307 -0.241747 -0.197318 -0.518422 0.472566 2 C 0.686307 5.108933 0.686307 -0.074503 -0.326352 -0.074503 3 C -0.241747 0.686307 5.452254 0.472566 -0.518422 -0.197318 4 C -0.197318 -0.074503 0.472566 6.795497 0.452070 -1.342228 5 C -0.518422 -0.326352 -0.518422 0.452070 6.971928 0.452070 6 C 0.472566 -0.074503 -0.197318 -1.342228 0.452070 6.795497 7 H -0.026519 0.005511 -0.005403 0.003547 -0.030974 0.372283 8 C 0.104853 -0.090816 0.104853 -0.232827 -1.104074 -0.232827 9 C -0.010756 0.002088 0.075542 -0.021416 -0.232827 0.200792 10 C -0.014960 0.005898 0.027676 0.075542 0.104853 -0.010756 11 C 0.005898 -0.001694 0.005898 0.002088 -0.090816 0.002088 12 C 0.027676 0.005898 -0.014960 -0.010756 0.104853 0.075542 13 C 0.075542 0.002088 -0.010756 0.200792 -0.232827 -0.021416 14 H -0.002022 0.000718 -0.001458 -0.012519 0.011120 0.031271 15 H -0.000182 -0.000004 -0.000060 0.000295 0.001583 -0.001237 16 H -0.000038 0.000008 -0.000038 -0.000181 0.004462 -0.000181 17 H -0.000060 -0.000004 -0.000182 -0.001237 0.001583 0.000295 18 H -0.001458 0.000718 -0.002022 0.031271 0.011120 -0.012519 19 H -0.005403 0.005511 -0.026519 0.372283 -0.030974 0.003547 20 H 0.011805 -0.031118 0.371903 -0.026218 0.026338 -0.008252 21 H -0.021208 0.369387 -0.021208 0.004151 0.003202 0.004151 22 H 0.371903 -0.031118 0.011805 -0.008252 0.026338 -0.026218 7 8 9 10 11 12 1 C -0.026519 0.104853 -0.010756 -0.014960 0.005898 0.027676 2 C 0.005511 -0.090816 0.002088 0.005898 -0.001694 0.005898 3 C -0.005403 0.104853 0.075542 0.027676 0.005898 -0.014960 4 C 0.003547 -0.232827 -0.021416 0.075542 0.002088 -0.010756 5 C -0.030974 -1.104074 -0.232827 0.104853 -0.090816 0.104853 6 C 0.372283 -0.232827 0.200792 -0.010756 0.002088 0.075542 7 H 0.525492 0.011120 -0.012519 -0.001458 0.000718 -0.002022 8 C 0.011120 6.971928 0.452070 -0.518422 -0.326352 -0.518422 9 C -0.012519 0.452070 6.795497 0.472566 -0.074503 -0.197318 10 C -0.001458 -0.518422 0.472566 5.452254 0.686307 -0.241747 11 C 0.000718 -0.326352 -0.074503 0.686307 5.108933 0.686307 12 C -0.002022 -0.518422 -0.197318 -0.241747 0.686307 5.452254 13 C 0.031271 0.452070 -1.342228 -0.197318 -0.074503 0.472566 14 H 0.000559 -0.030974 0.003547 -0.005403 0.005511 -0.026519 15 H 0.000057 0.026338 -0.008252 0.011805 -0.031118 0.371903 16 H 0.000000 0.003202 0.004151 -0.021208 0.369387 -0.021208 17 H 0.000001 0.026338 -0.026218 0.371903 -0.031118 0.011805 18 H 0.000095 -0.030974 0.372283 -0.026519 0.005511 -0.005403 19 H -0.000368 0.011120 0.031271 -0.002022 0.000718 -0.001458 20 H 0.000079 0.001583 -0.001237 -0.000182 -0.000004 -0.000060 21 H -0.000300 0.004462 -0.000181 -0.000038 0.000008 -0.000038 22 H -0.004775 0.001583 0.000295 -0.000060 -0.000004 -0.000182 13 14 15 16 17 18 1 C 0.075542 -0.002022 -0.000182 -0.000038 -0.000060 -0.001458 2 C 0.002088 0.000718 -0.000004 0.000008 -0.000004 0.000718 3 C -0.010756 -0.001458 -0.000060 -0.000038 -0.000182 -0.002022 4 C 0.200792 -0.012519 0.000295 -0.000181 -0.001237 0.031271 5 C -0.232827 0.011120 0.001583 0.004462 0.001583 0.011120 6 C -0.021416 0.031271 -0.001237 -0.000181 0.000295 -0.012519 7 H 0.031271 0.000559 0.000057 0.000000 0.000001 0.000095 8 C 0.452070 -0.030974 0.026338 0.003202 0.026338 -0.030974 9 C -1.342228 0.003547 -0.008252 0.004151 -0.026218 0.372283 10 C -0.197318 -0.005403 0.011805 -0.021208 0.371903 -0.026519 11 C -0.074503 0.005511 -0.031118 0.369387 -0.031118 0.005511 12 C 0.472566 -0.026519 0.371903 -0.021208 0.011805 -0.005403 13 C 6.795497 0.372283 -0.026218 0.004151 -0.008252 0.003547 14 H 0.372283 0.525492 -0.004775 -0.000300 0.000079 -0.000368 15 H -0.026218 -0.004775 0.541703 -0.004862 -0.000296 0.000079 16 H 0.004151 -0.000300 -0.004862 0.543703 -0.004862 -0.000300 17 H -0.008252 0.000079 -0.000296 -0.004862 0.541703 -0.004775 18 H 0.003547 -0.000368 0.000079 -0.000300 -0.004775 0.525492 19 H -0.012519 0.000095 0.000001 0.000000 0.000057 0.000559 20 H 0.000295 0.000001 0.000000 0.000000 0.000000 0.000057 21 H -0.000181 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.001237 0.000057 0.000000 0.000000 0.000000 0.000001 19 20 21 22 1 C -0.005403 0.011805 -0.021208 0.371903 2 C 0.005511 -0.031118 0.369387 -0.031118 3 C -0.026519 0.371903 -0.021208 0.011805 4 C 0.372283 -0.026218 0.004151 -0.008252 5 C -0.030974 0.026338 0.003202 0.026338 6 C 0.003547 -0.008252 0.004151 -0.026218 7 H -0.000368 0.000079 -0.000300 -0.004775 8 C 0.011120 0.001583 0.004462 0.001583 9 C 0.031271 -0.001237 -0.000181 0.000295 10 C -0.002022 -0.000182 -0.000038 -0.000060 11 C 0.000718 -0.000004 0.000008 -0.000004 12 C -0.001458 -0.000060 -0.000038 -0.000182 13 C -0.012519 0.000295 -0.000181 -0.001237 14 H 0.000095 0.000001 0.000000 0.000057 15 H 0.000001 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 H 0.000057 0.000000 0.000000 0.000000 18 H 0.000559 0.000057 0.000000 0.000001 19 H 0.525492 -0.004775 -0.000300 0.000079 20 H -0.004775 0.541703 -0.004862 -0.000296 21 H -0.000300 -0.004862 0.543703 -0.004862 22 H 0.000079 -0.000296 -0.004862 0.541703 Mulliken charges: 1 1 C -0.168711 2 C -0.249258 3 C -0.168711 4 C -0.482647 5 C 0.914168 6 C -0.482647 7 H 0.133606 8 C 0.914168 9 C -0.482647 10 C -0.168711 11 C -0.249258 12 C -0.168711 13 C -0.482647 14 H 0.133606 15 H 0.123241 16 H 0.124113 17 H 0.123241 18 H 0.133606 19 H 0.133606 20 H 0.123241 21 H 0.124113 22 H 0.123241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045470 2 C -0.125146 3 C -0.045470 4 C -0.349041 5 C 0.914168 6 C -0.349041 8 C 0.914168 9 C -0.349041 10 C -0.045470 11 C -0.125146 12 C -0.045470 13 C -0.349041 APT charges: 1 1 C -0.023268 2 C -0.079187 3 C -0.023268 4 C -0.099060 5 C 0.098415 6 C -0.099060 7 H 0.054439 8 C 0.098415 9 C -0.099060 10 C -0.023268 11 C -0.079187 12 C -0.023268 13 C -0.099060 14 H 0.054439 15 H 0.036567 16 H 0.043418 17 H 0.036567 18 H 0.054439 19 H 0.054439 20 H 0.036567 21 H 0.043418 22 H 0.036567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013299 2 C -0.035769 3 C 0.013299 4 C -0.044621 5 C 0.098415 6 C -0.044621 8 C 0.098415 9 C -0.044621 10 C 0.013299 11 C -0.035769 12 C 0.013299 13 C -0.044621 Electronic spatial extent (au): = 2289.4307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.9151 YY= -63.7390 ZZ= -61.9217 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7232 YY= 3.4529 ZZ= 5.2702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -12.5151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.0734 YYYY= -499.2226 ZZZZ= -2292.4424 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.4739 XXZZ= -495.8387 YYZZ= -475.2622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.019713247299D+02 E-N=-2.278141966987D+03 KE= 4.613901598420D+02 Symmetry A KE= 1.496126662761D+02 Symmetry B1 KE= 1.469554656408D+02 Symmetry B2 KE= 8.219506222696D+01 Symmetry B3 KE= 8.262696569825D+01 Exact polarizability: 83.234 0.000 132.011 0.000 0.000 197.215 Approx polarizability: 117.142 0.000 190.304 0.000 0.000 225.578 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 --- -23.9071 -11.6351 0.0004 0.0006 0.0007 1.7721 Low frequencies --- 62.0855 95.1296 124.9159 Diagonal vibrational polarizability: 11.1100231 1.8807839 1.3851692 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B3 B2 Frequencies -- 62.0855 95.1266 124.9142 Red. masses -- 3.6891 4.3484 4.0530 Frc consts -- 0.0084 0.0232 0.0373 IR Inten -- 0.0000 1.0017 0.1459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.06 -0.01 0.10 0.02 0.04 0.01 0.08 -0.11 2 6 0.00 0.00 -0.01 0.23 0.04 0.00 0.06 0.17 0.00 3 6 0.17 0.06 -0.01 0.10 0.02 -0.04 0.01 0.08 0.11 4 6 0.16 0.06 -0.01 -0.12 -0.01 -0.04 -0.04 -0.09 0.11 5 6 0.00 0.00 0.00 -0.21 -0.01 0.00 -0.03 -0.16 0.00 6 6 -0.16 -0.06 -0.01 -0.12 -0.01 0.04 -0.04 -0.09 -0.11 7 1 -0.27 -0.11 -0.01 -0.19 -0.01 0.08 -0.06 -0.16 -0.20 8 6 0.00 0.00 0.00 -0.21 0.01 0.00 0.03 -0.16 0.00 9 6 -0.16 0.06 0.01 -0.12 0.01 -0.04 0.04 -0.09 -0.11 10 6 -0.17 0.06 0.01 0.10 -0.02 -0.04 -0.01 0.08 -0.11 11 6 0.00 0.00 0.01 0.23 -0.04 0.00 -0.06 0.17 0.00 12 6 0.17 -0.06 0.01 0.10 -0.02 0.04 -0.01 0.08 0.11 13 6 0.16 -0.06 0.01 -0.12 0.01 0.04 0.04 -0.09 0.11 14 1 0.27 -0.11 0.01 -0.19 0.01 0.08 0.06 -0.16 0.20 15 1 0.30 -0.11 0.01 0.18 -0.03 0.08 -0.03 0.14 0.21 16 1 0.00 0.00 0.01 0.42 -0.07 0.00 -0.12 0.30 0.00 17 1 -0.30 0.11 0.01 0.18 -0.03 -0.08 -0.03 0.14 -0.21 18 1 -0.27 0.11 0.01 -0.19 0.01 -0.08 0.06 -0.16 -0.20 19 1 0.27 0.11 -0.01 -0.19 -0.01 -0.08 -0.06 -0.16 0.20 20 1 0.30 0.11 -0.01 0.18 0.03 -0.08 0.03 0.14 0.21 21 1 0.00 0.00 -0.01 0.42 0.07 0.00 0.12 0.30 0.00 22 1 -0.30 -0.11 -0.01 0.18 0.03 0.08 0.03 0.14 -0.21 4 5 6 B2 A B3 Frequencies -- 269.7020 315.1451 368.0448 Red. masses -- 4.0836 6.3183 3.8247 Frc consts -- 0.1750 0.3697 0.3052 IR Inten -- 0.0126 0.0000 0.5317 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.05 0.00 -0.04 0.21 0.05 0.04 0.08 2 6 -0.17 -0.02 0.00 0.00 0.00 0.27 -0.11 -0.08 0.00 3 6 0.03 0.02 0.05 0.00 0.04 0.21 0.05 0.04 -0.08 4 6 0.20 0.01 0.04 -0.01 0.04 0.19 0.05 0.16 -0.07 5 6 0.12 -0.05 0.00 0.00 0.00 0.06 -0.12 0.11 0.00 6 6 0.20 0.01 -0.04 0.01 -0.04 0.19 0.05 0.16 0.07 7 1 0.27 0.01 -0.09 0.01 0.01 0.25 0.14 0.24 0.14 8 6 -0.12 -0.05 0.00 0.00 0.00 -0.06 -0.12 -0.11 0.00 9 6 -0.20 0.01 -0.04 0.01 0.04 -0.19 0.05 -0.16 -0.07 10 6 -0.03 0.02 -0.05 0.00 0.04 -0.21 0.05 -0.04 -0.08 11 6 0.17 -0.02 0.00 0.00 0.00 -0.27 -0.11 0.08 0.00 12 6 -0.03 0.02 0.05 0.00 -0.04 -0.21 0.05 -0.04 0.08 13 6 -0.20 0.01 0.04 -0.01 -0.04 -0.19 0.05 -0.16 0.07 14 1 -0.27 0.01 0.09 -0.01 0.01 -0.25 0.14 -0.24 0.14 15 1 0.01 0.04 0.10 0.03 -0.02 -0.17 0.13 -0.02 0.16 16 1 0.41 -0.05 0.00 0.00 0.00 -0.27 -0.24 0.21 0.00 17 1 0.01 0.04 -0.10 -0.03 0.02 -0.17 0.13 -0.02 -0.16 18 1 -0.27 0.01 -0.09 0.01 -0.01 -0.25 0.14 -0.24 -0.14 19 1 0.27 0.01 0.09 -0.01 -0.01 0.25 0.14 0.24 -0.14 20 1 -0.01 0.04 0.10 0.03 0.02 0.17 0.13 0.02 -0.16 21 1 -0.41 -0.05 0.00 0.00 0.00 0.27 -0.24 -0.21 0.00 22 1 -0.01 0.04 -0.10 -0.03 -0.02 0.17 0.13 0.02 0.16 7 8 9 B1 A B3 Frequencies -- 413.7347 420.5876 503.4450 Red. masses -- 2.8667 2.8951 3.5583 Frc consts -- 0.2891 0.3017 0.5314 IR Inten -- 0.3250 0.0000 9.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 0.00 -0.13 -0.05 -0.01 -0.09 -0.02 0.05 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.13 0.02 0.00 3 6 -0.14 -0.05 0.00 0.13 0.05 -0.01 -0.09 -0.02 -0.05 4 6 0.14 0.05 0.00 -0.14 -0.05 0.00 -0.03 0.10 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.16 0.00 6 6 -0.14 -0.05 0.00 0.14 0.05 0.00 -0.03 0.10 0.03 7 1 -0.30 -0.11 0.00 0.30 0.12 0.00 -0.22 0.07 0.10 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.16 0.00 9 6 0.14 -0.05 0.00 0.14 -0.05 0.00 -0.03 -0.10 -0.03 10 6 -0.14 0.05 0.00 -0.13 0.05 0.01 -0.09 0.02 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.13 -0.02 0.00 12 6 0.14 -0.05 0.00 0.13 -0.05 0.01 -0.09 0.02 0.05 13 6 -0.14 0.05 0.00 -0.14 0.05 0.00 -0.03 -0.10 0.03 14 1 -0.30 0.11 0.00 -0.30 0.12 0.00 -0.22 -0.07 0.10 15 1 0.30 -0.11 0.00 0.30 -0.11 0.01 -0.27 0.13 0.11 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.23 0.00 0.00 17 1 -0.30 0.11 0.00 -0.30 0.11 0.01 -0.27 0.13 -0.11 18 1 0.30 -0.11 0.00 0.30 -0.12 0.00 -0.22 -0.07 -0.10 19 1 0.30 0.11 0.00 -0.30 -0.12 0.00 -0.22 0.07 -0.10 20 1 -0.30 -0.11 0.00 0.30 0.11 -0.01 -0.27 -0.13 -0.11 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.23 0.00 0.00 22 1 0.30 0.11 0.00 -0.30 -0.11 -0.01 -0.27 -0.13 0.11 10 11 12 B2 B1 B3 Frequencies -- 558.7904 624.1987 627.6572 Red. masses -- 2.8124 6.8243 6.4295 Frc consts -- 0.5174 1.5666 1.4923 IR Inten -- 3.5614 6.4511 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.00 -0.06 0.16 -0.01 -0.07 0.16 0.18 2 6 0.12 0.06 0.00 0.00 0.00 -0.27 -0.02 0.10 0.00 3 6 -0.09 -0.03 0.00 0.06 -0.16 -0.01 -0.07 0.16 -0.18 4 6 0.05 -0.01 0.00 0.06 -0.16 0.02 0.06 -0.13 -0.17 5 6 0.20 0.05 0.00 0.00 0.00 0.27 0.05 -0.08 0.00 6 6 0.05 -0.01 0.00 -0.06 0.16 0.02 0.06 -0.13 0.17 7 1 -0.17 -0.11 -0.02 0.00 0.06 -0.19 0.07 -0.18 0.08 8 6 -0.20 0.05 0.00 0.00 0.00 0.27 0.05 0.08 0.00 9 6 -0.05 -0.01 0.00 0.06 0.16 0.02 0.06 0.13 -0.17 10 6 0.09 -0.03 0.00 0.06 0.16 -0.01 -0.07 -0.16 -0.18 11 6 -0.12 0.06 0.00 0.00 0.00 -0.27 -0.02 -0.10 0.00 12 6 0.09 -0.03 0.00 -0.06 -0.16 -0.01 -0.07 -0.16 0.18 13 6 -0.05 -0.01 0.00 -0.06 -0.16 0.02 0.06 0.13 0.17 14 1 0.17 -0.11 0.02 0.00 -0.06 -0.19 0.07 0.18 0.08 15 1 0.38 -0.12 0.02 0.00 -0.05 0.20 -0.12 -0.21 0.08 16 1 -0.13 0.06 0.00 0.00 0.00 -0.27 0.09 0.18 0.00 17 1 0.38 -0.12 -0.02 0.00 0.05 0.20 -0.12 -0.21 -0.08 18 1 0.17 -0.11 -0.02 0.00 0.06 -0.19 0.07 0.18 -0.08 19 1 -0.17 -0.11 0.02 0.00 -0.06 -0.19 0.07 -0.18 -0.08 20 1 -0.38 -0.12 0.02 0.00 -0.05 0.20 -0.12 0.21 -0.08 21 1 0.13 0.06 0.00 0.00 0.00 -0.27 0.09 -0.18 0.00 22 1 -0.38 -0.12 -0.02 0.00 0.05 0.20 -0.12 0.21 0.08 13 14 15 B2 B2 B3 Frequencies -- 639.5624 717.3546 721.0318 Red. masses -- 6.2334 1.6575 1.7536 Frc consts -- 1.5022 0.5026 0.5371 IR Inten -- 0.0817 10.9021 68.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.18 -0.09 -0.03 0.00 0.10 0.04 0.00 2 6 -0.06 0.08 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 3 6 -0.04 0.16 -0.18 -0.09 -0.03 0.00 0.10 0.04 0.00 4 6 0.03 -0.15 -0.16 0.05 0.01 0.00 -0.05 -0.02 0.00 5 6 0.02 -0.09 0.00 -0.06 -0.03 0.00 0.07 0.02 0.00 6 6 0.03 -0.15 0.16 0.05 0.01 0.00 -0.05 -0.02 0.00 7 1 0.08 -0.20 0.06 0.34 0.13 0.01 -0.34 -0.12 0.01 8 6 -0.02 -0.09 0.00 0.06 -0.03 0.00 0.07 -0.02 0.00 9 6 -0.03 -0.15 0.16 -0.05 0.01 0.00 -0.05 0.02 0.00 10 6 0.04 0.16 0.18 0.09 -0.03 0.00 0.10 -0.04 0.00 11 6 0.06 0.08 0.00 -0.04 0.02 0.00 -0.05 0.02 0.00 12 6 0.04 0.16 -0.18 0.09 -0.03 0.00 0.10 -0.04 0.00 13 6 -0.03 -0.15 -0.16 -0.05 0.01 0.00 -0.05 0.02 0.00 14 1 -0.08 -0.20 -0.06 -0.34 0.13 -0.01 -0.34 0.12 0.01 15 1 0.00 0.24 -0.07 -0.12 0.05 0.00 -0.11 0.04 0.00 16 1 -0.06 -0.20 0.00 -0.39 0.14 0.00 -0.40 0.15 0.00 17 1 0.00 0.24 0.07 -0.12 0.05 0.00 -0.11 0.04 0.00 18 1 -0.08 -0.20 0.06 -0.34 0.13 0.01 -0.34 0.12 -0.01 19 1 0.08 -0.20 -0.06 0.34 0.13 -0.01 -0.34 -0.12 -0.01 20 1 0.00 0.24 -0.07 0.12 0.05 0.00 -0.11 -0.04 0.00 21 1 0.06 -0.20 0.00 0.39 0.14 0.00 -0.40 -0.15 0.00 22 1 0.00 0.24 0.07 0.12 0.05 0.00 -0.11 -0.04 0.00 16 17 18 B3 A B2 Frequencies -- 761.2252 762.6082 805.9162 Red. masses -- 1.8052 5.5475 1.9820 Frc consts -- 0.6163 1.9008 0.7585 IR Inten -- 72.7328 0.0000 7.2491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.07 -0.18 -0.09 0.00 0.01 0.01 2 6 0.08 0.04 0.00 0.00 0.00 0.19 0.09 0.03 0.00 3 6 -0.01 -0.01 0.01 -0.07 0.18 -0.09 0.00 0.01 -0.01 4 6 0.08 0.01 0.00 -0.06 0.15 -0.08 0.05 0.02 -0.01 5 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 -0.16 -0.06 0.00 6 6 0.08 0.01 0.00 0.06 -0.15 -0.08 0.05 0.02 0.01 7 1 -0.07 -0.05 0.00 0.01 -0.11 0.05 0.03 0.02 0.01 8 6 -0.12 0.04 0.00 0.00 0.00 0.12 0.16 -0.06 0.00 9 6 0.08 -0.01 0.00 0.06 0.15 0.08 -0.05 0.02 0.01 10 6 -0.01 0.01 0.01 0.07 0.18 0.09 0.00 0.01 0.01 11 6 0.08 -0.04 0.00 0.00 0.00 -0.19 -0.09 0.03 0.00 12 6 -0.01 0.01 -0.01 -0.07 -0.18 0.09 0.00 0.01 -0.01 13 6 0.08 -0.01 0.00 -0.06 -0.15 0.08 -0.05 0.02 -0.01 14 1 -0.07 0.05 0.00 -0.01 -0.11 -0.05 -0.03 0.02 -0.01 15 1 -0.39 0.14 -0.03 -0.01 -0.06 0.34 0.36 -0.13 -0.01 16 1 -0.30 0.09 0.00 0.00 0.00 -0.18 0.36 -0.16 0.00 17 1 -0.39 0.14 0.03 0.01 0.06 0.34 0.36 -0.13 0.01 18 1 -0.07 0.05 0.00 0.01 0.11 -0.05 -0.03 0.02 0.01 19 1 -0.07 -0.05 0.00 -0.01 0.11 0.05 0.03 0.02 -0.01 20 1 -0.39 -0.14 0.03 -0.01 0.06 -0.34 -0.36 -0.13 -0.01 21 1 -0.30 -0.09 0.00 0.00 0.00 0.18 -0.36 -0.16 0.00 22 1 -0.39 -0.14 -0.03 0.01 -0.06 -0.34 -0.36 -0.13 0.01 19 20 21 B1 A B3 Frequencies -- 866.8659 868.0200 936.7335 Red. masses -- 1.2495 1.2449 1.3666 Frc consts -- 0.5532 0.5527 0.7065 IR Inten -- 0.3403 0.0000 1.9445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.05 0.02 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.02 0.00 3 6 0.05 0.02 0.00 -0.05 -0.02 0.00 0.01 0.01 0.00 4 6 0.05 0.02 0.00 -0.05 -0.02 0.00 -0.07 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 6 6 -0.05 -0.02 0.00 0.05 0.02 0.00 -0.07 -0.02 0.00 7 1 0.34 0.13 -0.01 -0.33 -0.13 0.00 0.36 0.14 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 9 6 0.05 -0.02 0.00 0.05 -0.02 0.00 -0.07 0.02 0.00 10 6 0.05 -0.02 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 0.00 12 6 -0.05 0.02 0.00 -0.05 0.02 0.00 0.01 -0.01 0.00 13 6 -0.05 0.02 0.00 -0.05 0.02 0.00 -0.07 0.02 0.00 14 1 0.34 -0.13 -0.01 0.33 -0.13 0.00 0.36 -0.14 -0.02 15 1 0.32 -0.12 0.00 0.32 -0.12 0.00 -0.05 0.02 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.16 0.00 17 1 -0.32 0.12 0.00 -0.32 0.12 0.00 -0.05 0.02 -0.01 18 1 -0.34 0.13 -0.01 -0.33 0.13 0.00 0.36 -0.14 0.02 19 1 -0.34 -0.13 -0.01 0.33 0.13 0.00 0.36 0.14 0.02 20 1 -0.32 -0.12 0.00 0.32 0.12 0.00 -0.05 -0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.16 0.00 22 1 0.32 0.12 0.00 -0.32 -0.12 0.00 -0.05 -0.02 0.01 22 23 24 B2 B1 A Frequencies -- 955.7434 996.4047 997.7249 Red. masses -- 1.5078 1.3775 1.4017 Frc consts -- 0.8115 0.8058 0.8221 IR Inten -- 0.9555 0.7579 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.06 0.03 0.00 0.06 0.03 0.00 2 6 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.01 -0.06 -0.03 0.00 -0.06 -0.03 0.00 4 6 0.07 0.03 0.00 0.06 0.03 0.00 0.05 0.04 0.01 5 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.03 0.00 -0.06 -0.03 0.00 -0.05 -0.04 0.01 7 1 -0.37 -0.14 -0.01 0.32 0.11 -0.02 0.32 0.10 0.00 8 6 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 0.03 0.00 0.06 -0.03 0.00 -0.05 0.04 -0.01 10 6 0.00 0.00 0.01 -0.06 0.03 0.00 0.06 -0.03 0.00 11 6 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.02 12 6 0.00 0.00 -0.01 0.06 -0.03 0.00 -0.06 0.03 0.00 13 6 -0.07 0.03 0.00 -0.06 0.03 0.00 0.05 -0.04 -0.01 14 1 0.37 -0.14 0.01 0.32 -0.11 -0.02 -0.32 0.10 0.00 15 1 0.00 0.00 -0.02 -0.34 0.11 -0.01 0.34 -0.11 0.02 16 1 -0.39 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.02 17 1 0.00 0.00 0.02 0.34 -0.11 -0.01 -0.34 0.11 0.02 18 1 0.37 -0.14 -0.01 -0.32 0.11 -0.02 0.32 -0.10 0.00 19 1 -0.37 -0.14 0.01 -0.32 -0.11 -0.02 -0.32 -0.10 0.00 20 1 0.00 0.00 -0.02 0.34 0.11 -0.01 0.34 0.11 -0.02 21 1 0.39 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 22 1 0.00 0.00 0.02 -0.34 -0.11 -0.01 -0.34 -0.11 -0.02 25 26 27 B3 B2 B1 Frequencies -- 1018.0641 1018.1462 1021.4409 Red. masses -- 1.3072 1.3182 6.3566 Frc consts -- 0.7982 0.8051 3.9076 IR Inten -- 0.1120 0.0298 1.2795 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.06 0.02 0.00 0.04 -0.10 -0.05 2 6 -0.07 -0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 0.25 3 6 0.06 0.02 0.00 0.06 0.02 0.00 -0.04 0.10 -0.05 4 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.09 -0.23 -0.12 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.09 6 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.09 0.23 -0.12 7 1 0.16 0.06 -0.01 0.18 0.07 0.01 -0.08 0.26 -0.08 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.09 9 6 -0.02 0.01 0.00 0.03 -0.01 0.00 0.09 0.23 -0.12 10 6 0.06 -0.02 0.00 -0.06 0.02 0.00 -0.04 -0.10 -0.05 11 6 -0.07 0.03 0.00 0.07 -0.02 0.00 0.00 0.00 0.25 12 6 0.06 -0.02 0.00 -0.06 0.02 0.00 0.04 0.10 -0.05 13 6 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.09 -0.23 -0.12 14 1 0.16 -0.06 -0.01 -0.18 0.07 -0.01 -0.08 -0.26 -0.08 15 1 -0.33 0.12 -0.01 0.33 -0.12 0.02 0.02 0.12 -0.01 16 1 0.39 -0.14 0.00 -0.38 0.15 0.00 0.00 0.00 0.25 17 1 -0.33 0.12 0.01 0.33 -0.12 -0.02 -0.02 -0.12 -0.01 18 1 0.16 -0.06 0.01 -0.18 0.07 0.01 0.08 0.26 -0.08 19 1 0.16 0.06 0.01 0.18 0.07 -0.01 0.08 -0.26 -0.08 20 1 -0.33 -0.12 0.01 -0.33 -0.12 0.02 -0.02 0.12 -0.01 21 1 0.39 0.14 0.00 0.38 0.15 0.00 0.00 0.00 0.25 22 1 -0.33 -0.12 -0.01 -0.33 -0.12 -0.02 0.02 -0.12 -0.01 28 29 30 A B1 A Frequencies -- 1026.6829 1038.0894 1065.4803 Red. masses -- 5.4226 6.7721 2.1441 Frc consts -- 3.3677 4.2997 1.4341 IR Inten -- 0.0000 6.0686 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 0.09 -0.23 -0.13 0.05 -0.12 -0.02 2 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.12 3 6 0.04 -0.04 0.02 -0.09 0.23 -0.13 -0.05 0.12 -0.02 4 6 -0.10 0.22 0.11 -0.02 0.08 0.06 0.01 -0.03 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 0.01 6 6 0.10 -0.22 0.11 0.02 -0.08 0.06 -0.01 0.03 0.04 7 1 -0.02 -0.32 0.05 0.05 -0.06 0.10 -0.06 0.13 0.25 8 6 0.00 0.00 0.01 0.00 0.00 0.27 0.00 0.00 -0.01 9 6 0.10 0.22 -0.11 -0.02 -0.08 0.06 -0.01 -0.03 -0.04 10 6 -0.04 -0.04 -0.02 -0.09 -0.23 -0.13 0.05 0.12 0.02 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 0.12 12 6 0.04 0.04 -0.02 0.09 0.23 -0.13 -0.05 -0.12 0.02 13 6 -0.10 -0.22 -0.11 0.02 0.08 0.06 0.01 0.03 -0.04 14 1 0.02 -0.32 -0.05 0.05 0.06 0.10 0.06 0.13 -0.25 15 1 -0.06 0.10 0.04 0.08 0.27 -0.09 -0.08 -0.27 -0.23 16 1 0.00 0.00 0.24 0.00 0.00 -0.15 0.00 0.00 0.13 17 1 0.06 -0.10 0.04 -0.08 -0.27 -0.09 0.08 0.27 -0.23 18 1 -0.02 0.32 -0.05 -0.05 -0.06 0.10 -0.06 -0.13 -0.25 19 1 0.02 0.32 0.05 -0.05 0.06 0.10 0.06 -0.13 0.25 20 1 -0.06 -0.10 -0.04 -0.08 0.27 -0.09 -0.08 0.27 0.23 21 1 0.00 0.00 -0.24 0.00 0.00 -0.15 0.00 0.00 -0.13 22 1 0.06 0.10 -0.04 0.08 -0.27 -0.09 0.08 -0.27 0.23 31 32 33 B1 B2 B3 Frequencies -- 1076.9907 1112.7086 1115.2107 Red. masses -- 1.6896 1.5988 1.4518 Frc consts -- 1.1547 1.1663 1.0638 IR Inten -- 3.5053 8.7751 0.6487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.03 -0.01 0.04 0.04 0.01 -0.03 -0.04 2 6 0.00 0.00 0.09 0.02 -0.06 0.00 -0.02 0.05 0.00 3 6 0.02 -0.04 -0.03 -0.01 0.04 -0.04 0.01 -0.03 0.04 4 6 -0.02 0.04 -0.02 -0.02 0.04 0.07 0.00 -0.02 -0.07 5 6 0.00 0.00 0.11 0.03 -0.04 0.00 0.00 0.03 0.00 6 6 0.02 -0.04 -0.02 -0.02 0.04 -0.07 0.00 -0.02 0.07 7 1 0.05 -0.19 -0.27 0.07 -0.07 -0.31 -0.02 0.13 0.34 8 6 0.00 0.00 0.11 -0.03 -0.04 0.00 0.00 -0.03 0.00 9 6 -0.02 -0.04 -0.02 0.02 0.04 -0.07 0.00 0.02 -0.07 10 6 0.02 0.04 -0.03 0.01 0.04 0.04 0.01 0.03 0.04 11 6 0.00 0.00 0.09 -0.02 -0.06 0.00 -0.02 -0.05 0.00 12 6 -0.02 -0.04 -0.03 0.01 0.04 -0.04 0.01 0.03 -0.04 13 6 0.02 0.04 -0.02 0.02 0.04 0.07 0.00 0.02 0.07 14 1 0.05 0.19 -0.27 -0.07 -0.07 0.31 -0.02 -0.13 0.34 15 1 -0.05 -0.19 -0.28 0.00 -0.05 -0.21 -0.01 -0.05 -0.20 16 1 0.00 0.00 0.09 -0.15 -0.39 0.00 -0.13 -0.34 0.00 17 1 0.05 0.19 -0.28 0.00 -0.05 0.21 -0.01 -0.05 0.20 18 1 -0.05 -0.19 -0.27 -0.07 -0.07 -0.31 -0.02 -0.13 -0.34 19 1 -0.05 0.19 -0.27 0.07 -0.07 0.31 -0.02 0.13 -0.34 20 1 0.05 -0.19 -0.28 0.00 -0.05 -0.21 -0.01 0.05 0.20 21 1 0.00 0.00 0.09 0.15 -0.39 0.00 -0.13 0.34 0.00 22 1 -0.05 0.19 -0.28 0.00 -0.05 0.21 -0.01 0.05 -0.20 34 35 36 B2 B3 B1 Frequencies -- 1177.9229 1178.4109 1204.9933 Red. masses -- 1.1618 1.1578 1.1191 Frc consts -- 0.9497 0.9473 0.9574 IR Inten -- 0.0210 0.0326 0.5889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.03 2 6 0.02 -0.05 0.00 0.02 -0.05 0.00 0.00 0.00 -0.01 3 6 -0.01 0.02 0.03 -0.01 0.02 0.03 0.01 -0.02 -0.03 4 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.03 5 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.03 7 1 -0.03 0.07 0.12 -0.02 0.05 0.08 -0.05 0.17 0.31 8 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.03 10 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.01 0.02 -0.03 11 6 -0.02 -0.05 0.00 0.02 0.05 0.00 0.00 0.00 -0.01 12 6 0.01 0.02 0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 14 1 0.03 0.07 -0.12 -0.02 -0.05 0.08 -0.05 -0.17 0.31 15 1 0.05 0.16 0.30 -0.05 -0.16 -0.29 -0.05 -0.17 -0.30 16 1 -0.15 -0.44 0.00 0.17 0.47 0.00 0.00 0.00 -0.01 17 1 0.05 0.16 -0.30 -0.05 -0.16 0.29 0.05 0.17 -0.30 18 1 0.03 0.07 0.12 -0.02 -0.05 -0.08 0.05 0.17 0.31 19 1 -0.03 0.07 -0.12 -0.02 0.05 -0.08 0.05 -0.17 0.31 20 1 -0.05 0.16 0.30 -0.05 0.16 0.29 0.05 -0.17 -0.30 21 1 0.15 -0.44 0.00 0.17 -0.47 0.00 0.00 0.00 -0.01 22 1 -0.05 0.16 -0.30 -0.05 0.16 -0.29 -0.05 0.17 -0.30 37 38 39 A B2 B3 Frequencies -- 1211.0136 1295.0004 1319.8162 Red. masses -- 1.1224 2.9923 5.6454 Frc consts -- 0.9698 2.9566 5.7939 IR Inten -- 0.0000 0.7690 0.0625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.02 -0.06 0.07 -0.03 0.09 -0.15 2 6 0.00 0.00 -0.01 -0.03 0.07 0.00 0.06 -0.16 0.00 3 6 0.01 -0.02 -0.03 0.02 -0.06 -0.07 -0.03 0.09 0.15 4 6 0.01 -0.02 0.03 0.03 -0.06 0.07 -0.03 0.09 -0.14 5 6 0.00 0.00 -0.01 -0.09 0.20 0.00 0.07 -0.23 0.00 6 6 -0.01 0.02 0.03 0.03 -0.06 -0.07 -0.03 0.09 0.14 7 1 -0.07 0.17 0.32 0.06 -0.17 -0.25 0.00 -0.02 -0.06 8 6 0.00 0.00 0.01 0.09 0.20 0.00 0.07 0.23 0.00 9 6 -0.01 -0.02 -0.03 -0.03 -0.06 -0.07 -0.03 -0.09 -0.14 10 6 -0.01 -0.02 0.03 -0.02 -0.06 0.07 -0.03 -0.09 0.15 11 6 0.00 0.00 0.01 0.03 0.07 0.00 0.06 0.16 0.00 12 6 0.01 0.02 0.03 -0.02 -0.06 -0.07 -0.03 -0.09 -0.15 13 6 0.01 0.02 -0.03 -0.03 -0.06 0.07 -0.03 -0.09 0.14 14 1 0.07 0.17 -0.32 -0.06 -0.17 0.25 0.00 0.02 -0.06 15 1 0.05 0.16 0.29 0.05 0.13 0.28 0.05 0.14 0.29 16 1 0.00 0.00 0.01 -0.07 -0.18 0.00 -0.09 -0.25 0.00 17 1 -0.05 -0.16 0.29 0.05 0.13 -0.28 0.05 0.14 -0.29 18 1 -0.07 -0.17 -0.32 -0.06 -0.17 -0.25 0.00 0.02 0.06 19 1 0.07 -0.17 0.32 0.06 -0.17 0.25 0.00 -0.02 0.06 20 1 0.05 -0.16 -0.29 -0.05 0.13 0.28 0.05 -0.14 -0.29 21 1 0.00 0.00 -0.01 0.07 -0.18 0.00 -0.09 0.25 0.00 22 1 -0.05 0.16 -0.29 -0.05 0.13 -0.28 0.05 -0.14 0.29 40 41 42 A B3 B2 Frequencies -- 1323.3458 1358.1169 1359.1327 Red. masses -- 3.1754 1.3187 1.6281 Frc consts -- 3.2764 1.4331 1.7719 IR Inten -- 0.0000 0.0483 1.1311 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.05 0.01 -0.02 0.01 0.00 -0.01 0.03 2 6 0.00 0.00 0.00 0.02 -0.04 0.00 -0.03 0.09 0.00 3 6 -0.02 0.06 -0.05 0.01 -0.02 -0.01 0.00 -0.01 -0.03 4 6 0.01 -0.03 0.07 -0.01 0.02 -0.06 0.01 -0.03 0.09 5 6 0.00 0.00 0.27 -0.01 0.06 0.00 0.01 -0.01 0.00 6 6 -0.01 0.03 0.07 -0.01 0.02 0.06 0.01 -0.03 -0.09 7 1 0.05 -0.17 -0.28 0.07 -0.19 -0.32 -0.08 0.21 0.35 8 6 0.00 0.00 -0.27 -0.01 -0.06 0.00 -0.01 -0.01 0.00 9 6 -0.01 -0.03 -0.07 -0.01 -0.02 -0.06 -0.01 -0.03 -0.09 10 6 0.02 0.06 0.05 0.01 0.02 -0.01 0.00 -0.01 0.03 11 6 0.00 0.00 0.00 0.02 0.04 0.00 0.03 0.09 0.00 12 6 -0.02 -0.06 0.05 0.01 0.02 0.01 0.00 -0.01 -0.03 13 6 0.01 0.03 -0.07 -0.01 -0.02 0.06 -0.01 -0.03 0.09 14 1 -0.05 -0.17 0.28 0.07 0.19 -0.32 0.08 0.21 -0.35 15 1 0.02 0.06 0.30 -0.04 -0.11 -0.23 -0.02 -0.07 -0.15 16 1 0.00 0.00 0.01 -0.08 -0.22 0.00 -0.09 -0.24 0.00 17 1 -0.02 -0.06 0.30 -0.04 -0.11 0.23 -0.02 -0.07 0.15 18 1 0.05 0.17 0.28 0.07 0.19 0.32 0.08 0.21 0.35 19 1 -0.05 0.17 -0.28 0.07 -0.19 0.32 -0.08 0.21 -0.35 20 1 0.02 -0.06 -0.30 -0.04 0.11 0.23 0.02 -0.07 -0.15 21 1 0.00 0.00 -0.01 -0.08 0.22 0.00 0.09 -0.24 0.00 22 1 -0.02 0.06 -0.30 -0.04 0.11 -0.23 0.02 -0.07 0.15 43 44 45 B2 B3 B1 Frequencies -- 1478.8747 1508.1887 1529.6366 Red. masses -- 2.1909 2.4404 2.1415 Frc consts -- 2.8231 3.2706 2.9523 IR Inten -- 8.8566 1.2453 32.0370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.12 0.01 -0.02 -0.10 0.03 -0.07 0.07 2 6 -0.02 0.06 0.00 -0.04 0.10 0.00 0.00 0.00 -0.07 3 6 0.00 0.01 0.12 0.01 -0.02 0.10 -0.03 0.07 0.07 4 6 0.02 -0.04 -0.06 0.01 -0.04 -0.08 0.03 -0.07 0.06 5 6 -0.04 0.09 0.00 -0.03 0.12 0.00 0.00 0.00 -0.08 6 6 0.02 -0.04 0.06 0.01 -0.04 0.08 -0.03 0.07 0.06 7 1 0.03 -0.12 -0.04 0.06 -0.15 -0.10 0.04 -0.12 -0.30 8 6 0.04 0.09 0.00 -0.03 -0.12 0.00 0.00 0.00 -0.08 9 6 -0.02 -0.04 0.06 0.01 0.04 -0.08 0.03 0.07 0.06 10 6 0.00 0.01 -0.12 0.01 0.02 0.10 -0.03 -0.07 0.07 11 6 0.02 0.06 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.07 12 6 0.00 0.01 0.12 0.01 0.02 -0.10 0.03 0.07 0.07 13 6 -0.02 -0.04 -0.06 0.01 0.04 0.08 -0.03 -0.07 0.06 14 1 -0.03 -0.12 0.04 0.06 0.15 -0.10 0.04 0.12 -0.30 15 1 -0.07 -0.20 -0.26 0.07 0.19 0.19 -0.04 -0.12 -0.31 16 1 -0.15 -0.41 0.00 0.16 0.43 0.00 0.00 0.00 -0.09 17 1 -0.07 -0.20 0.26 0.07 0.19 -0.19 0.04 0.12 -0.31 18 1 -0.03 -0.12 -0.04 0.06 0.15 0.10 -0.04 -0.12 -0.30 19 1 0.03 -0.12 0.04 0.06 -0.15 0.10 -0.04 0.12 -0.30 20 1 0.07 -0.20 -0.26 0.07 -0.19 -0.19 0.04 -0.12 -0.31 21 1 0.15 -0.41 0.00 0.16 -0.43 0.00 0.00 0.00 -0.09 22 1 0.07 -0.20 0.26 0.07 -0.19 0.19 -0.04 0.12 -0.31 46 47 48 A B2 B3 Frequencies -- 1558.4663 1642.5131 1659.9832 Red. masses -- 2.7079 5.3157 6.3014 Frc consts -- 3.8750 8.4495 10.2305 IR Inten -- 0.0000 3.4152 0.1918 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.10 0.05 -0.14 0.04 0.06 -0.14 0.06 2 6 0.00 0.00 -0.09 -0.09 0.25 0.00 -0.09 0.25 0.00 3 6 -0.03 0.07 0.10 0.05 -0.14 -0.04 0.06 -0.14 -0.06 4 6 0.03 -0.07 0.04 -0.04 0.12 -0.09 -0.05 0.14 -0.06 5 6 0.00 0.00 -0.16 0.07 -0.16 0.00 0.07 -0.24 0.00 6 6 -0.03 0.07 0.04 -0.04 0.12 0.09 -0.05 0.14 0.06 7 1 0.05 -0.09 -0.28 0.03 -0.04 -0.22 -0.01 0.00 -0.20 8 6 0.00 0.00 0.16 -0.07 -0.16 0.00 0.07 0.24 0.00 9 6 -0.03 -0.07 -0.04 0.04 0.12 0.09 -0.05 -0.14 -0.06 10 6 0.03 0.07 -0.10 -0.05 -0.14 0.04 0.06 0.14 -0.06 11 6 0.00 0.00 0.09 0.09 0.25 0.00 -0.09 -0.25 0.00 12 6 -0.03 -0.07 -0.10 -0.05 -0.14 -0.04 0.06 0.14 0.06 13 6 0.03 0.07 -0.04 0.04 0.12 -0.09 -0.05 -0.14 0.06 14 1 -0.05 -0.09 0.28 -0.03 -0.04 0.22 -0.01 0.00 -0.20 15 1 0.05 0.14 0.31 -0.02 -0.06 0.15 0.01 0.03 -0.19 16 1 0.00 0.00 0.10 -0.13 -0.35 0.00 0.11 0.31 0.00 17 1 -0.05 -0.14 0.31 -0.02 -0.06 -0.15 0.01 0.03 0.19 18 1 0.05 0.09 0.28 -0.03 -0.04 -0.22 -0.01 0.00 0.20 19 1 -0.05 0.09 -0.28 0.03 -0.04 0.22 -0.01 0.00 0.20 20 1 0.05 -0.14 -0.31 0.02 -0.06 0.15 0.01 -0.03 0.19 21 1 0.00 0.00 -0.10 0.13 -0.35 0.00 0.11 -0.31 0.00 22 1 -0.05 0.14 -0.31 0.02 -0.06 -0.15 0.01 -0.03 -0.19 49 50 51 B1 A B1 Frequencies -- 1679.0471 1681.7009 3175.3105 Red. masses -- 5.9282 5.9602 1.0864 Frc consts -- 9.8469 9.9314 6.4536 IR Inten -- 14.3310 0.0000 7.2475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.21 -0.02 0.05 -0.19 0.01 -0.02 -0.01 2 6 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 0.02 3 6 -0.02 0.05 0.21 0.02 -0.05 -0.19 -0.01 0.02 -0.01 4 6 -0.02 0.06 -0.22 0.02 -0.06 0.21 0.01 -0.02 -0.01 5 6 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 0.00 6 6 0.02 -0.06 -0.22 -0.02 0.06 0.21 -0.01 0.02 -0.01 7 1 -0.06 0.17 0.19 0.08 -0.17 -0.21 0.11 -0.28 0.17 8 6 0.00 0.00 0.13 0.00 0.00 0.20 0.00 0.00 0.00 9 6 -0.02 -0.06 -0.22 -0.02 -0.06 -0.21 0.01 0.02 -0.01 10 6 -0.02 -0.05 0.21 -0.02 -0.05 0.19 -0.01 -0.02 -0.01 11 6 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 0.02 12 6 0.02 0.05 0.21 0.02 0.05 0.19 0.01 0.02 -0.01 13 6 0.02 0.06 -0.22 0.02 0.06 -0.21 -0.01 -0.02 -0.01 14 1 -0.06 -0.17 0.19 -0.08 -0.17 0.21 0.11 0.28 0.17 15 1 -0.06 -0.16 -0.17 -0.05 -0.15 -0.16 -0.09 -0.25 0.15 16 1 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.25 17 1 0.06 0.16 -0.17 0.05 0.15 -0.16 0.09 0.25 0.15 18 1 0.06 0.17 0.19 0.08 0.17 0.21 -0.11 -0.28 0.17 19 1 0.06 -0.17 0.19 -0.08 0.17 -0.21 -0.11 0.28 0.17 20 1 0.06 -0.16 -0.17 -0.05 0.15 0.16 0.09 -0.25 0.15 21 1 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.25 22 1 -0.06 0.16 -0.17 0.05 -0.15 0.16 -0.09 0.25 0.15 52 53 54 A B3 B2 Frequencies -- 3177.0963 3178.0483 3181.5589 Red. masses -- 1.0859 1.0886 1.0880 Frc consts -- 6.4578 6.4782 6.4887 IR Inten -- 0.0000 0.0817 0.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 4 6 0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 -0.01 0.01 -0.03 0.02 0.01 -0.03 0.02 7 1 0.09 -0.24 0.14 -0.14 0.35 -0.22 -0.13 0.33 -0.20 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.02 0.01 0.01 0.03 -0.02 -0.01 -0.03 0.02 10 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 11 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 13 6 0.01 0.02 0.01 0.01 0.03 0.02 -0.01 -0.03 -0.02 14 1 -0.09 -0.24 -0.14 -0.14 -0.35 -0.22 0.13 0.33 0.20 15 1 0.11 0.28 -0.17 0.07 0.19 -0.12 -0.09 -0.23 0.14 16 1 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.11 -0.28 -0.17 0.07 0.19 0.12 -0.09 -0.23 -0.14 18 1 0.09 0.24 -0.14 -0.14 -0.35 0.22 0.13 0.33 -0.20 19 1 -0.09 0.24 0.14 -0.14 0.35 0.22 -0.13 0.33 0.20 20 1 0.11 -0.28 0.17 0.07 -0.19 0.12 0.09 -0.23 0.14 21 1 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.11 0.28 0.17 0.07 -0.19 -0.12 0.09 -0.23 -0.14 55 56 57 B1 A B3 Frequencies -- 3187.4108 3189.8017 3194.7731 Red. masses -- 1.0913 1.0917 1.0952 Frc consts -- 6.5322 6.5446 6.5861 IR Inten -- 4.3032 0.0000 2.8878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.02 2 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.03 -0.02 4 6 -0.01 0.02 0.01 -0.01 0.03 0.02 -0.01 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 0.01 0.01 -0.03 0.02 -0.01 0.02 -0.01 7 1 -0.11 0.27 -0.16 -0.12 0.30 -0.19 0.08 -0.19 0.12 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.02 0.01 0.01 0.03 -0.02 -0.01 -0.02 0.01 10 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.02 11 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.03 0.02 13 6 0.01 0.02 0.01 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 14 1 -0.11 -0.27 -0.16 0.12 0.30 0.19 0.08 0.19 0.12 15 1 -0.06 -0.16 0.10 0.04 0.10 -0.07 0.13 0.35 -0.22 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 0.00 17 1 0.06 0.16 0.10 -0.04 -0.10 -0.07 0.13 0.35 0.22 18 1 0.11 0.27 -0.16 -0.12 -0.30 0.19 0.08 0.19 -0.12 19 1 0.11 -0.27 -0.16 0.12 -0.30 -0.19 0.08 -0.19 -0.12 20 1 0.06 -0.16 0.10 0.04 -0.10 0.07 0.13 -0.35 0.22 21 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 0.00 22 1 -0.06 0.16 0.10 -0.04 0.10 0.07 0.13 -0.35 -0.22 58 59 60 B2 B1 A Frequencies -- 3195.6294 3204.7211 3205.1504 Red. masses -- 1.0951 1.0989 1.0989 Frc consts -- 6.5887 6.6494 6.6514 IR Inten -- 18.7633 16.3944 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.01 -0.03 -0.01 -0.01 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 3 6 -0.01 0.03 -0.02 -0.01 0.03 -0.01 0.01 -0.03 0.01 4 6 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 0.09 -0.23 0.14 -0.04 0.10 -0.06 0.05 -0.12 0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 10 6 0.01 0.03 0.02 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 12 6 0.01 0.03 -0.02 0.01 0.03 -0.01 0.01 0.03 -0.01 13 6 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 1 -0.09 -0.23 -0.14 -0.04 -0.10 -0.06 -0.05 -0.12 -0.08 15 1 -0.13 -0.33 0.20 -0.10 -0.28 0.17 -0.10 -0.28 0.17 16 1 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.47 17 1 -0.13 -0.33 -0.20 0.10 0.28 0.17 0.10 0.28 0.17 18 1 -0.09 -0.23 0.14 0.04 0.10 -0.06 0.05 0.12 -0.08 19 1 0.09 -0.23 -0.14 0.04 -0.10 -0.06 -0.05 0.12 0.08 20 1 0.13 -0.33 0.20 0.10 -0.28 0.17 -0.10 0.28 -0.17 21 1 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.00 -0.47 22 1 0.13 -0.33 -0.20 -0.10 0.28 0.17 0.10 -0.28 -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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 154.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 625.333903274.445223748.60185 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13851 0.02645 0.02311 Rotational constants (GHZ): 2.88604 0.55116 0.48144 Zero-point vibrational energy 478273.6 (Joules/Mol) 114.31013 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.33 136.87 179.72 388.04 453.42 (Kelvin) 529.53 595.27 605.13 724.34 803.97 898.08 903.06 920.19 1032.11 1037.40 1095.23 1097.22 1159.53 1247.23 1248.89 1347.75 1375.10 1433.60 1435.50 1464.77 1464.88 1469.62 1477.17 1493.58 1532.99 1549.55 1600.94 1604.54 1694.77 1695.47 1733.71 1742.38 1863.21 1898.92 1904.00 1954.02 1955.49 2127.77 2169.94 2200.80 2242.28 2363.21 2388.34 2415.77 2419.59 4568.56 4571.13 4572.50 4577.55 4585.97 4589.41 4596.56 4597.79 4610.87 4611.49 Zero-point correction= 0.182165 (Hartree/Particle) Thermal correction to Energy= 0.191038 Thermal correction to Enthalpy= 0.191982 Thermal correction to Gibbs Free Energy= 0.148808 Sum of electronic and zero-point Energies= -463.049139 Sum of electronic and thermal Energies= -463.040267 Sum of electronic and thermal Enthalpies= -463.039322 Sum of electronic and thermal Free Energies= -463.082497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.878 36.111 90.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.007 Rotational 0.889 2.981 27.664 Vibrational 118.100 30.149 22.197 Vibration 1 0.597 1.972 4.390 Vibration 2 0.603 1.953 3.552 Vibration 3 0.610 1.928 3.023 Vibration 4 0.674 1.729 1.598 Vibration 5 0.703 1.645 1.335 Vibration 6 0.741 1.538 1.088 Vibration 7 0.777 1.440 0.914 Vibration 8 0.783 1.425 0.890 Vibration 9 0.859 1.242 0.650 Vibration 10 0.914 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.357617D-68 -68.446581 -157.604078 Total V=0 0.220408D+16 15.343226 35.329085 Vib (Bot) 0.191869D-81 -81.716995 -188.160333 Vib (Bot) 1 0.332528D+01 0.521828 1.201554 Vib (Bot) 2 0.215940D+01 0.334333 0.769831 Vib (Bot) 3 0.163408D+01 0.213275 0.491083 Vib (Bot) 4 0.716683D+00 -0.144673 -0.333122 Vib (Bot) 5 0.598216D+00 -0.223142 -0.513803 Vib (Bot) 6 0.495325D+00 -0.305110 -0.702542 Vib (Bot) 7 0.426424D+00 -0.370158 -0.852320 Vib (Bot) 8 0.417298D+00 -0.379553 -0.873954 Vib (Bot) 9 0.325457D+00 -0.487506 -1.122524 Vib (Bot) 10 0.278468D+00 -0.555224 -1.278450 Vib (V=0) 0.118253D+03 2.072813 4.772829 Vib (V=0) 1 0.386266D+01 0.586887 1.351357 Vib (V=0) 2 0.271653D+01 0.434015 0.999356 Vib (V=0) 3 0.220887D+01 0.344170 0.792481 Vib (V=0) 4 0.137386D+01 0.137943 0.317626 Vib (V=0) 5 0.127966D+01 0.107093 0.246591 Vib (V=0) 6 0.120381D+01 0.080557 0.185490 Vib (V=0) 7 0.115714D+01 0.063387 0.145955 Vib (V=0) 8 0.115126D+01 0.061173 0.140856 Vib (V=0) 9 0.109659D+01 0.040045 0.092208 Vib (V=0) 10 0.107232D+01 0.030322 0.069820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.751739D+08 7.876067 18.135315 Rotational 0.247940D+06 5.394346 12.420941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007267 0.000002386 -0.000002971 2 6 0.000001643 0.000000000 -0.000000955 3 6 0.000006175 -0.000002386 -0.000004847 4 6 -0.000018304 0.000002459 0.000009692 5 6 0.000042809 0.000000000 -0.000024899 6 6 -0.000017474 -0.000002459 0.000011118 7 1 0.000002142 0.000000009 -0.000002012 8 6 -0.000042809 0.000000000 0.000024899 9 6 0.000016740 -0.000001225 -0.000012381 10 6 -0.000006296 0.000002481 0.000004639 11 6 -0.000001643 0.000000000 0.000000955 12 6 -0.000007146 -0.000002481 0.000003179 13 6 0.000019038 0.000001225 -0.000008429 14 1 -0.000002721 0.000000448 0.000001018 15 1 -0.000002358 -0.000000406 0.000000884 16 1 -0.000000874 0.000000000 0.000000508 17 1 -0.000001934 0.000000406 0.000001613 18 1 -0.000002230 -0.000000448 0.000001862 19 1 0.000002808 -0.000000009 -0.000000867 20 1 0.000002161 -0.000000585 -0.000001223 21 1 0.000000874 0.000000000 -0.000000508 22 1 0.000002132 0.000000585 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042809 RMS 0.000010287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037288 RMS 0.000004495 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00579 0.01612 0.01714 0.01730 0.01747 Eigenvalues --- 0.01794 0.01861 0.02204 0.02349 0.02385 Eigenvalues --- 0.02416 0.02506 0.02509 0.02661 0.02674 Eigenvalues --- 0.02831 0.02838 0.02917 0.02931 0.10829 Eigenvalues --- 0.10881 0.11261 0.11500 0.11673 0.11942 Eigenvalues --- 0.12276 0.12304 0.12622 0.12754 0.17957 Eigenvalues --- 0.19143 0.19235 0.19380 0.19455 0.19722 Eigenvalues --- 0.19988 0.21200 0.27479 0.28418 0.32811 Eigenvalues --- 0.35610 0.35749 0.35786 0.35881 0.35892 Eigenvalues --- 0.35921 0.35980 0.36092 0.36122 0.36322 Eigenvalues --- 0.41951 0.42608 0.42685 0.43945 0.47617 Eigenvalues --- 0.47741 0.48113 0.48368 0.52474 0.52640 Angle between quadratic step and forces= 66.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016144 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R2 2.62142 -0.00001 0.00000 -0.00003 -0.00003 2.62139 R3 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R4 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R5 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R6 2.62142 -0.00001 0.00000 -0.00003 -0.00003 2.62139 R7 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R8 2.63730 0.00000 0.00000 0.00002 0.00002 2.63732 R9 2.04785 0.00000 0.00000 0.00001 0.00001 2.04785 R10 2.63730 0.00000 0.00000 0.00002 0.00002 2.63732 R11 2.80203 -0.00004 0.00000 -0.00013 -0.00013 2.80190 R12 2.04785 0.00000 0.00000 0.00001 0.00001 2.04785 R13 2.63730 0.00000 0.00000 0.00002 0.00002 2.63732 R14 2.63730 0.00000 0.00000 0.00002 0.00002 2.63732 R15 2.62142 -0.00001 0.00000 -0.00003 -0.00003 2.62139 R16 2.04785 0.00000 0.00000 0.00001 0.00001 2.04785 R17 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R18 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R19 2.62423 0.00000 0.00000 0.00000 0.00000 2.62423 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R21 2.62142 -0.00001 0.00000 -0.00003 -0.00003 2.62139 R22 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R23 2.04785 0.00000 0.00000 0.00001 0.00001 2.04785 A1 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A2 2.09526 0.00000 0.00000 0.00002 0.00002 2.09527 A3 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A4 2.08694 0.00000 0.00000 -0.00001 -0.00001 2.08693 A5 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A6 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A7 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A8 2.09526 0.00000 0.00000 0.00002 0.00002 2.09527 A9 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A10 2.10758 0.00000 0.00000 0.00003 0.00003 2.10760 A11 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A12 2.08370 0.00000 0.00000 -0.00003 -0.00003 2.08368 A13 2.06871 -0.00001 0.00000 -0.00005 -0.00005 2.06867 A14 2.10724 0.00000 0.00000 0.00002 0.00002 2.10726 A15 2.10724 0.00000 0.00000 0.00002 0.00002 2.10726 A16 2.10758 0.00000 0.00000 0.00003 0.00003 2.10760 A17 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A18 2.08370 0.00000 0.00000 -0.00003 -0.00003 2.08368 A19 2.10724 0.00000 0.00000 0.00002 0.00002 2.10726 A20 2.10724 0.00000 0.00000 0.00002 0.00002 2.10726 A21 2.06871 -0.00001 0.00000 -0.00005 -0.00005 2.06867 A22 2.10758 0.00000 0.00000 0.00003 0.00003 2.10760 A23 2.08370 0.00000 0.00000 -0.00003 -0.00003 2.08368 A24 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A25 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A26 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A27 2.09526 0.00000 0.00000 0.00002 0.00002 2.09527 A28 2.08694 0.00000 0.00000 -0.00001 -0.00001 2.08693 A29 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A30 2.09812 0.00000 0.00000 0.00000 0.00000 2.09813 A31 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A32 2.09526 0.00000 0.00000 0.00002 0.00002 2.09527 A33 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A34 2.10758 0.00000 0.00000 0.00003 0.00003 2.10760 A35 2.08370 0.00000 0.00000 -0.00003 -0.00003 2.08368 A36 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 D1 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D2 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D3 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D4 -0.00816 0.00000 0.00000 0.00001 0.00001 -0.00815 D5 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00063 D6 3.11677 0.00000 0.00000 -0.00004 -0.00004 3.11672 D7 -3.13311 0.00000 0.00000 -0.00004 -0.00004 -3.13315 D8 -0.01704 0.00000 0.00000 -0.00002 -0.00002 -0.01706 D9 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D10 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D11 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D12 -0.00816 0.00000 0.00000 0.00001 0.00001 -0.00815 D13 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00063 D14 3.11677 0.00000 0.00000 -0.00004 -0.00004 3.11672 D15 -3.13311 0.00000 0.00000 -0.00004 -0.00004 -3.13315 D16 -0.01704 0.00000 0.00000 -0.00002 -0.00002 -0.01706 D17 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D18 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D19 -3.11653 0.00000 0.00000 0.00001 0.00001 -3.11652 D20 0.02506 0.00000 0.00000 0.00001 0.00001 0.02507 D21 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D22 -3.11653 0.00000 0.00000 0.00001 0.00001 -3.11652 D23 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D24 0.02506 0.00000 0.00000 0.00001 0.00001 0.02507 D25 0.70673 0.00000 0.00000 -0.00022 -0.00022 0.70650 D26 -2.43487 0.00000 0.00000 -0.00022 -0.00022 -2.43509 D27 -2.43487 0.00000 0.00000 -0.00022 -0.00022 -2.43509 D28 0.70673 0.00000 0.00000 -0.00022 -0.00022 0.70650 D29 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D30 0.02506 0.00000 0.00000 0.00001 0.00001 0.02507 D31 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D32 -3.11653 0.00000 0.00000 0.00001 0.00001 -3.11652 D33 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D34 0.02506 0.00000 0.00000 0.00001 0.00001 0.02507 D35 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D36 -3.11653 0.00000 0.00000 0.00001 0.00001 -3.11652 D37 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00063 D38 -3.13311 0.00000 0.00000 -0.00004 -0.00004 -3.13315 D39 3.11677 0.00000 0.00000 -0.00004 -0.00004 3.11672 D40 -0.01704 0.00000 0.00000 -0.00002 -0.00002 -0.01706 D41 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D42 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D43 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D44 -0.00816 0.00000 0.00000 0.00001 0.00001 -0.00815 D45 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00031 D46 3.13344 0.00000 0.00000 0.00001 0.00001 3.13345 D47 3.14125 0.00000 0.00000 0.00003 0.00003 3.14128 D48 -0.00816 0.00000 0.00000 0.00001 0.00001 -0.00815 D49 0.00069 0.00000 0.00000 -0.00006 -0.00006 0.00063 D50 3.11677 0.00000 0.00000 -0.00004 -0.00004 3.11672 D51 -3.13311 0.00000 0.00000 -0.00004 -0.00004 -3.13315 D52 -0.01704 0.00000 0.00000 -0.00002 -0.00002 -0.01706 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-5.097692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,22) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3887 -DE/DX = 0.0 ! ! R5 R(2,21) 1.0826 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3872 -DE/DX = 0.0 ! ! R7 R(3,20) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0837 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0837 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3956 -DE/DX = 0.0 ! ! R14 R(8,13) 1.3956 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3872 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0837 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3887 -DE/DX = 0.0 ! ! R18 R(10,17) 1.083 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3887 -DE/DX = 0.0 ! ! R20 R(11,16) 1.0826 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3872 -DE/DX = 0.0 ! ! R22 R(12,15) 1.083 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0837 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1943 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0494 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.7548 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5726 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.2137 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.2137 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1943 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.0494 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.7548 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7552 -DE/DX = 0.0 ! ! A11 A(3,4,19) 119.8415 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.3874 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5285 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7358 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.7358 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.7552 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.8415 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.3874 -DE/DX = 0.0 ! ! A19 A(5,8,9) 120.7358 -DE/DX = 0.0 ! ! A20 A(5,8,13) 120.7358 -DE/DX = 0.0 ! ! A21 A(9,8,13) 118.5285 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.7552 -DE/DX = 0.0 ! ! A23 A(8,9,18) 119.3874 -DE/DX = 0.0 ! ! A24 A(10,9,18) 119.8415 -DE/DX = 0.0 ! ! A25 A(9,10,11) 120.1943 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.7548 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.0494 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.5726 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.2137 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.2137 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.1943 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0494 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.7548 -DE/DX = 0.0 ! ! A34 A(8,13,12) 120.7552 -DE/DX = 0.0 ! ! A35 A(8,13,14) 119.3874 -DE/DX = 0.0 ! ! A36 A(12,13,14) 119.8415 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0196 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 179.9804 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 179.5327 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) -0.4673 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0396 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 178.5776 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) -179.5141 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) -0.9761 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0196 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 179.5327 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 179.9804 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) -0.4673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0396 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 178.5776 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) -179.5141 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) -0.9761 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0198 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9802 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.5643 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 1.4357 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0198 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -178.5643 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 179.9802 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 1.4357 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 40.4924 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) -139.5076 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -139.5076 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 40.4924 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 179.9802 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 1.4357 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) -0.0198 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) -178.5643 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 179.9802 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 1.4357 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) -0.0198 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) -178.5643 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0396 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) -179.5141 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) 178.5776 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) -0.9761 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) -0.0196 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 179.9804 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) 179.5327 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) -0.4673 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) -0.0196 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 179.5327 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 179.9804 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) -0.4673 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0396 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) 178.5776 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) -179.5141 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 205 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:26:54 2017.