Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200911/Gau-4408.inp" -scrdir="/scratch/webmo-13362/200911/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4409. 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 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ----------------------------------------------------- 2-Methoxy-4-((E)-[(4-methylphenyl)imino]methyl)phenol ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 N 13 B13 5 A12 6 D11 0 C 14 B14 13 A13 5 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 C 18 B22 17 A21 16 D20 0 H 23 B23 18 A22 17 D21 0 H 23 B24 18 A23 17 D22 0 H 23 B25 18 A24 17 D23 0 H 17 B26 16 A25 15 D24 0 H 16 B27 15 A26 14 D25 0 H 13 B28 5 A27 6 D26 0 H 4 B29 3 A28 8 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.4269 B2 1.37757 B3 1.39046 B4 1.40769 B5 1.40215 B6 1.39193 B7 1.40872 B8 1.36423 B9 0.97781 B10 1.08668 B11 1.08631 B12 1.46109 B13 1.29193 B14 1.41146 B15 1.40187 B16 1.39197 B17 1.40288 B18 1.40019 B19 1.39492 B20 1.08811 B21 1.08927 B22 1.5066 B23 1.09564 B24 1.09389 B25 1.09377 B26 1.08914 B27 1.08734 B28 1.10212 B29 1.08697 B30 1.08924 B31 1.09467 B32 1.09465 A1 116.66811 A2 126.48741 A3 119.61315 A4 119.85114 A5 120.28509 A6 120.31601 A7 120.15051 A8 106.39991 A9 121.57717 A10 121.01031 A11 121.34099 A12 122.08927 A13 117.42463 A14 117.9983 A15 120.18133 A16 121.20383 A17 118.12169 A18 121.26243 A19 120.30673 A20 119.42439 A21 120.826 A22 111.24816 A23 111.05765 A24 111.07873 A25 119.37014 A26 118.60018 A27 116.50818 A28 121.07798 A29 105.55581 A30 110.90863 A31 110.90507 D1 0.23562 D2 179.95148 D3 0.09661 D4 -0.04893 D5 -0.1223 D6 -179.99939 D7 0.12165 D8 -179.98105 D9 179.9634 D10 -179.79114 D11 1.05955 D12 -177.47741 D13 -137.89728 D14 -179.96435 D15 1.97667 D16 -0.11049 D17 -0.9568 D18 177.87788 D19 178.70864 D20 177.17777 D21 -85.39831 D22 34.39243 D23 154.69175 D24 -178.73484 D25 1.47732 D26 -179.52551 D27 179.87569 D28 179.88805 D29 -61.25235 D30 61.00995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4269 estimate D2E/DX2 ! ! R2 R(1,31) 1.0892 estimate D2E/DX2 ! ! R3 R(1,32) 1.0947 estimate D2E/DX2 ! ! R4 R(1,33) 1.0947 estimate D2E/DX2 ! ! R5 R(2,3) 1.3776 estimate D2E/DX2 ! ! R6 R(3,4) 1.3905 estimate D2E/DX2 ! ! R7 R(3,8) 1.4087 estimate D2E/DX2 ! ! R8 R(4,5) 1.4077 estimate D2E/DX2 ! ! R9 R(4,30) 1.087 estimate D2E/DX2 ! ! R10 R(5,6) 1.4021 estimate D2E/DX2 ! ! R11 R(5,13) 1.4611 estimate D2E/DX2 ! ! R12 R(6,7) 1.3919 estimate D2E/DX2 ! ! R13 R(6,12) 1.0863 estimate D2E/DX2 ! ! R14 R(7,8) 1.3937 estimate D2E/DX2 ! ! R15 R(7,11) 1.0867 estimate D2E/DX2 ! ! R16 R(8,9) 1.3642 estimate D2E/DX2 ! ! R17 R(9,10) 0.9778 estimate D2E/DX2 ! ! R18 R(13,14) 1.2919 estimate D2E/DX2 ! ! R19 R(13,29) 1.1021 estimate D2E/DX2 ! ! R20 R(14,15) 1.4115 estimate D2E/DX2 ! ! R21 R(15,16) 1.4019 estimate D2E/DX2 ! ! R22 R(15,20) 1.4032 estimate D2E/DX2 ! ! R23 R(16,17) 1.392 estimate D2E/DX2 ! ! R24 R(16,28) 1.0873 estimate D2E/DX2 ! ! R25 R(17,18) 1.4029 estimate D2E/DX2 ! ! R26 R(17,27) 1.0891 estimate D2E/DX2 ! ! R27 R(18,19) 1.4002 estimate D2E/DX2 ! ! R28 R(18,23) 1.5066 estimate D2E/DX2 ! ! R29 R(19,20) 1.3949 estimate D2E/DX2 ! ! R30 R(19,22) 1.0893 estimate D2E/DX2 ! ! R31 R(20,21) 1.0881 estimate D2E/DX2 ! ! R32 R(23,24) 1.0956 estimate D2E/DX2 ! ! R33 R(23,25) 1.0939 estimate D2E/DX2 ! ! R34 R(23,26) 1.0938 estimate D2E/DX2 ! ! A1 A(2,1,31) 105.5558 estimate D2E/DX2 ! ! A2 A(2,1,32) 110.9086 estimate D2E/DX2 ! ! A3 A(2,1,33) 110.9051 estimate D2E/DX2 ! ! A4 A(31,1,32) 109.7952 estimate D2E/DX2 ! ! A5 A(31,1,33) 109.8123 estimate D2E/DX2 ! ! A6 A(32,1,33) 109.7843 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.6681 estimate D2E/DX2 ! ! A8 A(2,3,4) 126.4874 estimate D2E/DX2 ! ! A9 A(2,3,8) 113.1965 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.316 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.6132 estimate D2E/DX2 ! ! A12 A(3,4,30) 121.078 estimate D2E/DX2 ! ! A13 A(5,4,30) 119.3089 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.8511 estimate D2E/DX2 ! ! A15 A(4,5,13) 118.8074 estimate D2E/DX2 ! ! A16 A(6,5,13) 121.341 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.2851 estimate D2E/DX2 ! ! A18 A(5,6,12) 118.7046 estimate D2E/DX2 ! ! A19 A(7,6,12) 121.0103 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0589 estimate D2E/DX2 ! ! A21 A(6,7,11) 121.5772 estimate D2E/DX2 ! ! A22 A(8,7,11) 118.364 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.8756 estimate D2E/DX2 ! ! A24 A(3,8,9) 120.1505 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.9738 estimate D2E/DX2 ! ! A26 A(8,9,10) 106.3999 estimate D2E/DX2 ! ! A27 A(5,13,14) 122.0893 estimate D2E/DX2 ! ! A28 A(5,13,29) 116.5082 estimate D2E/DX2 ! ! A29 A(14,13,29) 121.3999 estimate D2E/DX2 ! ! A30 A(13,14,15) 117.4246 estimate D2E/DX2 ! ! A31 A(14,15,16) 117.9983 estimate D2E/DX2 ! ! A32 A(14,15,20) 122.7925 estimate D2E/DX2 ! ! A33 A(16,15,20) 119.147 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.1813 estimate D2E/DX2 ! ! A35 A(15,16,28) 118.6002 estimate D2E/DX2 ! ! A36 A(17,16,28) 121.2024 estimate D2E/DX2 ! ! A37 A(16,17,18) 121.2038 estimate D2E/DX2 ! ! A38 A(16,17,27) 119.3701 estimate D2E/DX2 ! ! A39 A(18,17,27) 119.4222 estimate D2E/DX2 ! ! A40 A(17,18,19) 118.1217 estimate D2E/DX2 ! ! A41 A(17,18,23) 120.826 estimate D2E/DX2 ! ! A42 A(19,18,23) 120.9956 estimate D2E/DX2 ! ! A43 A(18,19,20) 121.2624 estimate D2E/DX2 ! ! A44 A(18,19,22) 119.4244 estimate D2E/DX2 ! ! A45 A(20,19,22) 119.3123 estimate D2E/DX2 ! ! A46 A(15,20,19) 120.0319 estimate D2E/DX2 ! ! A47 A(15,20,21) 119.6224 estimate D2E/DX2 ! ! A48 A(19,20,21) 120.3067 estimate D2E/DX2 ! ! A49 A(18,23,24) 111.2482 estimate D2E/DX2 ! ! A50 A(18,23,25) 111.0576 estimate D2E/DX2 ! ! A51 A(18,23,26) 111.0787 estimate D2E/DX2 ! ! A52 A(24,23,25) 107.5729 estimate D2E/DX2 ! ! A53 A(24,23,26) 107.6561 estimate D2E/DX2 ! ! A54 A(25,23,26) 108.065 estimate D2E/DX2 ! ! D1 D(31,1,2,3) 179.8881 estimate D2E/DX2 ! ! D2 D(32,1,2,3) -61.2523 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 61.01 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.2356 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.6951 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.9515 estimate D2E/DX2 ! ! D7 D(2,3,4,30) -0.0505 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.1223 estimate D2E/DX2 ! ! D9 D(8,3,4,30) 179.8757 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.9641 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -0.0639 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.1004 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.9994 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0966 estimate D2E/DX2 ! ! D15 D(3,4,5,13) 179.8453 estimate D2E/DX2 ! ! D16 D(30,4,5,6) -179.9014 estimate D2E/DX2 ! ! D17 D(30,4,5,13) -0.1527 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.0489 estimate D2E/DX2 ! ! D19 D(4,5,6,12) -179.9871 estimate D2E/DX2 ! ! D20 D(13,5,6,7) -179.7911 estimate D2E/DX2 ! ! D21 D(13,5,6,12) 0.2707 estimate D2E/DX2 ! ! D22 D(4,5,13,14) -178.6853 estimate D2E/DX2 ! ! D23 D(4,5,13,29) 0.7297 estimate D2E/DX2 ! ! D24 D(6,5,13,14) 1.0596 estimate D2E/DX2 ! ! D25 D(6,5,13,29) -179.5255 estimate D2E/DX2 ! ! D26 D(5,6,7,8) 0.0267 estimate D2E/DX2 ! ! D27 D(5,6,7,11) -179.9811 estimate D2E/DX2 ! ! D28 D(12,6,7,8) 179.9634 estimate D2E/DX2 ! ! D29 D(12,6,7,11) -0.0444 estimate D2E/DX2 ! ! D30 D(6,7,8,3) -0.0518 estimate D2E/DX2 ! ! D31 D(6,7,8,9) -179.9522 estimate D2E/DX2 ! ! D32 D(11,7,8,3) 179.9557 estimate D2E/DX2 ! ! D33 D(11,7,8,9) 0.0554 estimate D2E/DX2 ! ! D34 D(3,8,9,10) 0.1216 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -179.9782 estimate D2E/DX2 ! ! D36 D(5,13,14,15) -177.4774 estimate D2E/DX2 ! ! D37 D(29,13,14,15) 3.136 estimate D2E/DX2 ! ! D38 D(13,14,15,16) -137.8973 estimate D2E/DX2 ! ! D39 D(13,14,15,20) 44.9986 estimate D2E/DX2 ! ! D40 D(14,15,16,17) -179.9643 estimate D2E/DX2 ! ! D41 D(14,15,16,28) 1.4773 estimate D2E/DX2 ! ! D42 D(20,15,16,17) -2.7516 estimate D2E/DX2 ! ! D43 D(20,15,16,28) 178.6901 estimate D2E/DX2 ! ! D44 D(14,15,20,19) 178.772 estimate D2E/DX2 ! ! D45 D(14,15,20,21) 1.0356 estimate D2E/DX2 ! ! D46 D(16,15,20,19) 1.6997 estimate D2E/DX2 ! ! D47 D(16,15,20,21) -176.0367 estimate D2E/DX2 ! ! D48 D(15,16,17,18) 1.9767 estimate D2E/DX2 ! ! D49 D(15,16,17,27) -178.7348 estimate D2E/DX2 ! ! D50 D(28,16,17,18) -179.5032 estimate D2E/DX2 ! ! D51 D(28,16,17,27) -0.2147 estimate D2E/DX2 ! ! D52 D(16,17,18,19) -0.1105 estimate D2E/DX2 ! ! D53 D(16,17,18,23) 177.1778 estimate D2E/DX2 ! ! D54 D(27,17,18,19) -179.3986 estimate D2E/DX2 ! ! D55 D(27,17,18,23) -2.1103 estimate D2E/DX2 ! ! D56 D(17,18,19,20) -0.9568 estimate D2E/DX2 ! ! D57 D(17,18,19,22) 178.7086 estimate D2E/DX2 ! ! D58 D(23,18,19,20) -178.2403 estimate D2E/DX2 ! ! D59 D(23,18,19,22) 1.4252 estimate D2E/DX2 ! ! D60 D(17,18,23,24) -85.3983 estimate D2E/DX2 ! ! D61 D(17,18,23,25) 34.3924 estimate D2E/DX2 ! ! D62 D(17,18,23,26) 154.6917 estimate D2E/DX2 ! ! D63 D(19,18,23,24) 91.8116 estimate D2E/DX2 ! ! D64 D(19,18,23,25) -148.3976 estimate D2E/DX2 ! ! D65 D(19,18,23,26) -28.0983 estimate D2E/DX2 ! ! D66 D(18,19,20,15) 0.1572 estimate D2E/DX2 ! ! D67 D(18,19,20,21) 177.8779 estimate D2E/DX2 ! ! D68 D(22,19,20,15) -179.5087 estimate D2E/DX2 ! ! D69 D(22,19,20,21) -1.7879 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 167 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.426895 3 6 0 1.231027 0.000000 2.045179 4 6 0 2.471638 0.004597 1.417299 5 6 0 3.644917 0.004941 2.195127 6 6 0 3.554656 -0.001396 3.594351 7 6 0 2.310000 -0.006997 4.217453 8 6 0 1.145733 -0.006891 3.451296 9 8 0 -0.073256 -0.011399 4.063817 10 1 0 -0.741105 -0.010797 3.349611 11 1 0 2.215611 -0.011650 5.300016 12 1 0 4.471897 -0.000799 4.176360 13 6 0 4.939143 0.006348 1.517079 14 7 0 6.054923 -0.018379 2.167854 15 6 0 7.247730 0.040749 1.415563 16 6 0 8.304935 -0.799835 1.791022 17 6 0 9.502142 -0.778222 1.081223 18 6 0 9.695349 0.105165 0.008670 19 6 0 8.646642 0.967704 -0.333064 20 6 0 7.433901 0.941237 0.355685 21 1 0 6.641669 1.641836 0.099733 22 1 0 8.781324 1.677001 -1.148699 23 6 0 11.016275 0.165650 -0.713367 24 1 0 11.715459 0.839780 -0.206300 25 1 0 11.484475 -0.821894 -0.759669 26 1 0 10.888699 0.528863 -1.737146 27 1 0 10.307445 -1.451620 1.371465 28 1 0 8.158113 -1.478973 2.627393 29 1 0 4.917206 0.019629 0.415255 30 1 0 2.551877 0.007908 0.333304 31 1 0 -1.049335 -0.002050 -0.292108 32 1 0 0.491818 0.896553 -0.390666 33 1 0 0.495609 -0.894469 -0.390595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426895 0.000000 3 C 2.387087 1.377571 0.000000 4 C 2.849166 2.471660 1.390457 0.000000 5 C 4.254883 3.725000 2.418548 1.407694 0.000000 6 C 5.055189 4.163345 2.792703 2.431568 1.402146 7 C 4.808645 3.622618 2.425491 2.804840 2.423211 8 C 3.636509 2.326145 1.408719 2.428024 2.797146 9 O 4.064493 2.637964 2.403369 3.671621 4.161380 10 H 3.430633 2.060628 2.364521 3.749104 4.535446 11 H 5.744496 4.462076 3.400515 3.891183 3.418117 12 H 6.118811 5.249516 3.878811 3.407857 2.146907 13 C 5.166885 4.939970 3.745538 2.469523 1.461086 14 N 6.431332 6.100119 4.825491 3.661120 2.410273 15 C 7.384787 7.247854 6.049694 4.776230 3.686362 16 C 8.533431 8.351303 7.123518 5.900351 4.746233 17 C 9.595070 9.540221 8.363384 7.081931 6.013419 18 C 9.695923 9.799093 8.706502 7.360459 6.434156 19 C 8.706997 8.876842 7.847537 6.490148 5.686467 20 C 7.501688 7.569432 6.497381 5.160269 4.314695 21 H 6.842320 6.969129 5.979586 4.669657 4.006323 22 H 9.013517 9.303637 8.367806 7.013802 6.352923 23 C 11.040591 11.223479 10.167994 8.807753 7.926038 24 H 11.747330 11.858522 10.756287 9.422412 8.461528 25 H 11.538881 11.719630 10.661889 9.308787 8.418618 26 H 11.039073 11.351415 10.385389 9.004015 8.258913 27 H 10.499121 10.409308 9.216423 7.970103 6.869444 28 H 8.697434 8.377551 7.107099 6.000109 4.770513 29 H 4.934747 5.020230 4.030503 2.642938 2.187894 30 H 2.573563 2.776343 2.162227 1.086966 2.158966 31 H 1.089236 2.013971 3.265419 3.913995 5.312475 32 H 1.094674 2.085478 2.698810 2.825598 4.174127 33 H 1.094655 2.085420 2.697019 2.825153 4.172894 6 7 8 9 10 6 C 0.000000 7 C 1.391926 0.000000 8 C 2.413174 1.393742 0.000000 9 O 3.658175 2.388207 1.364234 0.000000 10 H 4.302738 3.172130 1.889580 0.977811 0.000000 11 H 2.168511 1.086679 2.135983 2.601365 3.542068 12 H 1.086308 2.162297 3.404281 4.546559 5.278163 13 C 2.496382 3.768898 4.258091 5.622307 5.968558 14 N 2.878631 4.269126 5.074200 6.414772 6.898015 15 C 4.288087 5.677504 6.432796 7.785423 8.219774 16 C 5.143408 6.515781 7.391850 8.716726 9.213176 17 C 6.503219 7.884012 8.720194 10.058436 10.519441 18 C 7.111721 8.501166 9.217384 10.577497 10.958782 19 C 6.503234 7.861951 8.457828 9.814674 10.131601 20 C 5.140628 6.485889 7.072681 8.427049 8.757892 21 H 4.943907 6.199809 6.645043 7.971034 8.233970 22 H 7.254763 8.573766 9.071808 10.412713 10.665838 23 C 8.617430 10.007099 10.714560 12.076032 12.440857 24 H 9.041639 10.428293 11.216683 12.567109 12.982064 25 H 9.083652 10.469326 11.193125 12.550062 12.923191 26 H 9.082633 10.456504 11.051351 12.414005 12.705064 27 H 7.255655 8.610790 9.505257 10.820441 11.316337 28 H 4.930523 6.236620 7.212442 8.483662 9.048382 29 H 3.458849 4.610309 4.841721 6.182045 6.373998 30 H 3.411757 3.891702 3.420430 4.561626 4.465668 31 H 6.025055 5.623282 4.339518 4.463956 3.654750 32 H 5.105649 5.035569 4.000561 4.581059 4.041417 33 H 5.102465 5.031276 3.996322 4.576594 4.037261 11 12 13 14 15 11 H 0.000000 12 H 2.520625 0.000000 13 C 4.661390 2.700026 0.000000 14 N 4.954876 2.557415 1.291931 0.000000 15 C 6.357196 3.915223 2.311074 1.411463 0.000000 16 C 7.072067 4.584808 3.471819 2.411478 1.401867 17 C 8.454548 5.957149 4.650428 3.693433 2.421749 18 C 9.162885 6.683211 4.990647 4.234388 2.823886 19 C 8.605166 6.221044 4.253561 3.734161 2.423612 20 C 7.251548 4.925287 2.906315 2.471113 1.403168 21 H 7.026162 4.901535 2.753596 2.716195 2.159213 22 H 9.356604 7.052830 4.965864 4.615961 3.406562 23 C 10.660389 8.171047 6.475477 5.740237 4.330112 24 H 11.013245 8.507847 7.041527 6.197960 4.819698 25 H 11.103518 8.614802 6.979322 6.220615 4.840019 26 H 11.181961 8.742164 6.801486 6.238100 4.840917 27 H 9.109600 6.635204 5.564669 4.557670 3.404551 28 H 6.679018 4.262920 3.714935 2.601522 2.146365 29 H 5.582157 3.787430 1.102123 2.089845 2.536219 30 H 4.978121 4.296002 2.664652 3.954441 4.819067 31 H 6.475477 7.102901 6.255805 7.518122 8.471084 32 H 6.014994 6.124051 4.920433 6.191225 7.045369 33 H 6.010061 6.120996 4.918911 6.182166 7.051807 16 17 18 19 20 16 C 0.000000 17 C 1.391973 0.000000 18 C 2.434965 1.402879 0.000000 19 C 2.784367 2.404235 1.400194 0.000000 20 C 2.418724 2.785779 2.435895 1.394925 0.000000 21 H 3.404214 3.873281 3.419738 2.159092 1.088109 22 H 3.873451 3.394149 2.155369 1.089267 2.149434 23 C 3.815166 2.530621 1.506600 2.530432 3.818091 24 H 4.278938 3.028930 2.160258 3.074097 4.319475 25 H 4.076271 2.705629 2.156561 3.382004 4.556292 26 H 4.570476 3.402089 2.156729 2.681576 4.060249 27 H 2.147300 1.089137 2.157650 3.393644 3.874898 28 H 1.087336 2.165204 3.424952 3.871588 3.397433 29 H 3.747128 4.701247 4.796174 3.920143 2.680795 30 H 5.989580 7.034456 7.151506 6.205756 4.970489 31 H 9.616561 10.668746 10.749427 9.744437 8.560064 32 H 8.287478 9.282094 9.246121 8.155338 6.982231 33 H 8.108883 9.126741 9.262499 8.361240 7.215721 21 22 23 24 25 21 H 0.000000 22 H 2.477486 0.000000 23 C 4.688010 2.732893 0.000000 24 H 5.145900 3.193463 1.095639 0.000000 25 H 5.501027 3.701736 1.093891 1.766559 0.000000 26 H 4.759211 2.470935 1.093766 1.767397 1.770581 27 H 4.962327 4.297505 2.732129 3.118070 2.514694 28 H 4.292798 4.960587 4.694097 5.105011 4.792559 29 H 2.388490 4.486005 6.204334 6.875698 6.724406 30 H 4.410293 6.617266 8.530325 9.217072 9.037393 31 H 7.874481 10.009735 12.074126 12.792810 12.569293 32 H 6.214227 8.360599 10.554741 11.225299 11.132283 33 H 6.666883 8.708630 10.578868 11.354586 10.995301 26 27 28 29 30 26 H 0.000000 27 H 3.731439 0.000000 28 H 5.526002 2.489524 0.000000 29 H 6.367957 5.668650 4.200338 0.000000 30 H 8.605856 7.959701 6.237271 2.366777 0.000000 31 H 12.036887 11.569147 9.771483 6.008364 3.655128 32 H 10.490154 10.245270 8.574607 4.582855 2.357470 33 H 10.576170 9.984358 8.256141 4.586446 2.359354 31 32 33 31 H 0.000000 32 H 1.786715 0.000000 33 H 1.786886 1.791026 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.236047 2.672796 0.408450 2 8 0 4.582436 1.304990 0.195960 3 6 0 3.538373 0.415340 0.068850 4 6 0 2.182458 0.718633 0.122499 5 6 0 1.233140 -0.309972 -0.027066 6 6 0 1.660424 -1.630437 -0.226603 7 6 0 3.019112 -1.928326 -0.278433 8 6 0 3.962517 -0.913015 -0.131307 9 8 0 5.293728 -1.206787 -0.183372 10 1 0 5.768190 -0.360955 -0.058601 11 1 0 3.373514 -2.943992 -0.432360 12 1 0 0.911937 -2.409527 -0.339970 13 6 0 -0.186935 0.027994 0.035681 14 7 0 -1.111102 -0.868743 -0.068546 15 6 0 -2.451318 -0.426405 -0.048910 16 6 0 -3.378448 -1.168590 0.695955 17 6 0 -4.712293 -0.773724 0.746219 18 6 0 -5.167717 0.341519 0.027267 19 6 0 -4.240832 1.052649 -0.744563 20 6 0 -2.896987 0.680975 -0.786452 21 1 0 -2.196673 1.223491 -1.418289 22 1 0 -4.575611 1.909381 -1.328031 23 6 0 -6.624882 0.724154 0.037411 24 1 0 -7.185856 0.171457 -0.724337 25 1 0 -7.081764 0.506110 1.007108 26 1 0 -6.752795 1.791292 -0.165514 27 1 0 -5.417198 -1.348147 1.345691 28 1 0 -3.027120 -2.037705 1.246870 29 1 0 -0.433245 1.091493 0.187259 30 1 0 1.841446 1.738883 0.278369 31 1 0 5.183059 3.205636 0.483842 32 1 0 3.656375 3.064347 -0.433559 33 1 0 3.668192 2.792264 1.336640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2653405 0.1414660 0.1300743 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1160.7911313770 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.474910663 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68896 -19.66812 -14.75599 -10.61727 -10.61632 Alpha occ. eigenvalues -- -10.61500 -10.59582 -10.57385 -10.56457 -10.55718 Alpha occ. eigenvalues -- -10.55159 -10.55128 -10.55051 -10.54577 -10.54471 Alpha occ. eigenvalues -- -10.54362 -10.54133 -10.53865 -1.20673 -1.17110 Alpha occ. eigenvalues -- -1.03574 -0.96136 -0.94283 -0.87148 -0.85518 Alpha occ. eigenvalues -- -0.84462 -0.83346 -0.80299 -0.77004 -0.72453 Alpha occ. eigenvalues -- -0.69777 -0.68767 -0.66469 -0.63779 -0.63316 Alpha occ. eigenvalues -- -0.59867 -0.57034 -0.56477 -0.56205 -0.53856 Alpha occ. eigenvalues -- -0.52778 -0.52087 -0.51717 -0.49790 -0.49132 Alpha occ. eigenvalues -- -0.48836 -0.48153 -0.47791 -0.46453 -0.45405 Alpha occ. eigenvalues -- -0.45182 -0.43516 -0.42508 -0.41740 -0.41245 Alpha occ. eigenvalues -- -0.40684 -0.40326 -0.39215 -0.36541 -0.33342 Alpha occ. eigenvalues -- -0.29995 -0.29687 -0.27637 -0.24772 Alpha virt. eigenvalues -- -0.01530 0.03868 0.03931 0.05555 0.10646 Alpha virt. eigenvalues -- 0.11521 0.13199 0.14688 0.16237 0.16990 Alpha virt. eigenvalues -- 0.17341 0.18673 0.19443 0.19664 0.20106 Alpha virt. eigenvalues -- 0.20380 0.21937 0.22522 0.22770 0.23511 Alpha virt. eigenvalues -- 0.23844 0.25113 0.25705 0.26473 0.27874 Alpha virt. eigenvalues -- 0.29040 0.31235 0.33376 0.35099 0.36930 Alpha virt. eigenvalues -- 0.37465 0.38991 0.39822 0.39980 0.41487 Alpha virt. eigenvalues -- 0.44426 0.49095 0.53530 0.54800 0.55056 Alpha virt. eigenvalues -- 0.55341 0.56207 0.56571 0.56981 0.57813 Alpha virt. eigenvalues -- 0.58169 0.59009 0.60333 0.60944 0.61848 Alpha virt. eigenvalues -- 0.62207 0.62953 0.63929 0.64864 0.65160 Alpha virt. eigenvalues -- 0.65746 0.66308 0.66919 0.67630 0.68281 Alpha virt. eigenvalues -- 0.68556 0.69467 0.70543 0.71314 0.72246 Alpha virt. eigenvalues -- 0.73674 0.76439 0.76893 0.77335 0.78887 Alpha virt. eigenvalues -- 0.79192 0.80825 0.81005 0.83820 0.84811 Alpha virt. eigenvalues -- 0.86555 0.87737 0.88159 0.89595 0.90594 Alpha virt. eigenvalues -- 0.91194 0.91380 0.92111 0.92832 0.93393 Alpha virt. eigenvalues -- 0.94161 0.95048 0.95934 0.97173 0.97376 Alpha virt. eigenvalues -- 0.97960 0.98729 0.99908 1.01748 1.02163 Alpha virt. eigenvalues -- 1.02798 1.03529 1.04832 1.05536 1.05767 Alpha virt. eigenvalues -- 1.08043 1.09812 1.12384 1.12765 1.13418 Alpha virt. eigenvalues -- 1.14366 1.16571 1.18718 1.19963 1.22968 Alpha virt. eigenvalues -- 1.23850 1.26005 1.26431 1.27302 1.29008 Alpha virt. eigenvalues -- 1.30650 1.34200 1.36089 1.38013 1.38873 Alpha virt. eigenvalues -- 1.39975 1.40967 1.42891 1.45234 1.45394 Alpha virt. eigenvalues -- 1.47651 1.48506 1.49332 1.51162 1.52377 Alpha virt. eigenvalues -- 1.53577 1.54545 1.55216 1.55382 1.57216 Alpha virt. eigenvalues -- 1.57999 1.66062 1.69722 1.73182 1.76095 Alpha virt. eigenvalues -- 1.78453 1.80054 1.83271 1.83786 1.84719 Alpha virt. eigenvalues -- 1.86967 1.87650 1.89020 1.90735 1.90921 Alpha virt. eigenvalues -- 1.92202 1.93384 1.95179 1.95962 1.96975 Alpha virt. eigenvalues -- 1.97696 1.99349 2.01750 2.02078 2.04252 Alpha virt. eigenvalues -- 2.05938 2.06440 2.10126 2.10370 2.11073 Alpha virt. eigenvalues -- 2.13206 2.14886 2.15012 2.16555 2.17368 Alpha virt. eigenvalues -- 2.19630 2.23490 2.25595 2.26347 2.27542 Alpha virt. eigenvalues -- 2.28560 2.29442 2.31905 2.32435 2.34018 Alpha virt. eigenvalues -- 2.34582 2.34829 2.35574 2.37255 2.39714 Alpha virt. eigenvalues -- 2.41114 2.43599 2.46840 2.47489 2.48758 Alpha virt. eigenvalues -- 2.52119 2.54181 2.58706 2.61538 2.62049 Alpha virt. eigenvalues -- 2.63635 2.66684 2.67387 2.68953 2.70075 Alpha virt. eigenvalues -- 2.70807 2.73836 2.77354 2.78682 2.81696 Alpha virt. eigenvalues -- 2.83575 2.86528 2.87702 2.92875 2.93133 Alpha virt. eigenvalues -- 2.95898 3.00821 3.05996 3.12393 3.19839 Alpha virt. eigenvalues -- 3.27978 3.43259 3.45374 3.96146 4.08859 Alpha virt. eigenvalues -- 4.11846 4.12422 4.13428 4.15161 4.16117 Alpha virt. eigenvalues -- 4.20420 4.23279 4.27409 4.29939 4.36371 Alpha virt. eigenvalues -- 4.37093 4.43390 4.48702 4.59938 4.75835 Alpha virt. eigenvalues -- 4.96512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911737 0.225765 -0.045566 -0.004941 0.000165 0.000018 2 O 0.225765 8.336429 0.236989 -0.064998 0.003001 0.000258 3 C -0.045566 0.236989 4.759963 0.447942 -0.000620 -0.035994 4 C -0.004941 -0.064998 0.447942 5.209257 0.485833 -0.067368 5 C 0.000165 0.003001 -0.000620 0.485833 4.818672 0.544081 6 C 0.000018 0.000258 -0.035994 -0.067368 0.544081 4.970543 7 C -0.000146 0.003240 -0.051563 -0.045040 -0.028204 0.505723 8 C 0.004313 -0.057118 0.476302 -0.039726 -0.029393 -0.028780 9 O 0.000210 -0.011773 -0.067955 0.005537 -0.000150 0.003196 10 H -0.000980 0.024460 -0.012281 0.001310 -0.000077 -0.000144 11 H 0.000003 -0.000051 0.006411 0.000171 0.002893 -0.035275 12 H 0.000000 0.000002 0.000278 0.005871 -0.030546 0.362313 13 C -0.000011 -0.000049 0.004521 -0.037302 0.343404 -0.045877 14 N 0.000000 0.000000 -0.000114 0.003387 -0.070246 -0.002732 15 C 0.000000 0.000000 0.000002 -0.000180 0.006564 0.000342 16 C 0.000000 0.000000 0.000000 0.000004 -0.000410 0.000010 17 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000003 -0.000001 20 C 0.000000 0.000000 0.000000 -0.000024 0.000173 0.000036 21 H 0.000000 0.000000 0.000000 0.000004 -0.000382 0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000070 0.000007 29 H -0.000006 0.000002 0.000473 -0.004294 -0.073853 0.007525 30 H 0.005743 -0.005949 -0.038704 0.352622 -0.031821 0.005153 31 H 0.391463 -0.031825 0.003097 0.000169 0.000004 0.000000 32 H 0.375803 -0.035793 -0.003987 0.004124 -0.000122 -0.000006 33 H 0.375962 -0.035771 -0.003951 0.004134 -0.000131 -0.000004 7 8 9 10 11 12 1 C -0.000146 0.004313 0.000210 -0.000980 0.000003 0.000000 2 O 0.003240 -0.057118 -0.011773 0.024460 -0.000051 0.000002 3 C -0.051563 0.476302 -0.067955 -0.012281 0.006411 0.000278 4 C -0.045040 -0.039726 0.005537 0.001310 0.000171 0.005871 5 C -0.028204 -0.029393 -0.000150 -0.000077 0.002893 -0.030546 6 C 0.505723 -0.028780 0.003196 -0.000144 -0.035275 0.362313 7 C 4.969895 0.567739 -0.056531 0.005041 0.357289 -0.039063 8 C 0.567739 4.561736 0.296257 -0.034356 -0.030779 0.003210 9 O -0.056531 0.296257 8.258072 0.250964 -0.001610 -0.000040 10 H 0.005041 -0.034356 0.250964 0.315200 -0.000242 0.000004 11 H 0.357289 -0.030779 -0.001610 -0.000242 0.522761 -0.003823 12 H -0.039063 0.003210 -0.000040 0.000004 -0.003823 0.500601 13 C 0.006426 0.000538 0.000000 0.000000 -0.000133 -0.011558 14 N 0.000592 0.000001 0.000000 0.000000 0.000001 0.014294 15 C -0.000007 0.000000 0.000000 0.000000 0.000000 -0.000058 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000022 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000024 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000049 29 H -0.000052 -0.000034 0.000000 0.000000 0.000002 0.000350 30 H 0.000323 0.002121 -0.000037 -0.000011 0.000014 -0.000131 31 H 0.000005 0.000019 0.000006 -0.000104 0.000000 0.000000 32 H -0.000006 -0.000188 -0.000016 0.000080 0.000000 0.000000 33 H -0.000007 -0.000181 -0.000016 0.000079 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000049 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.004521 -0.000114 0.000002 0.000000 0.000000 0.000000 4 C -0.037302 0.003387 -0.000180 0.000004 0.000000 0.000000 5 C 0.343404 -0.070246 0.006564 -0.000410 0.000002 0.000000 6 C -0.045877 -0.002732 0.000342 0.000010 0.000000 0.000000 7 C 0.006426 0.000592 -0.000007 0.000000 0.000000 0.000000 8 C 0.000538 0.000001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000133 0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.011558 0.014294 -0.000058 -0.000022 0.000000 0.000000 13 C 4.871863 0.537772 -0.054365 0.001231 -0.000175 0.000023 14 N 0.537772 6.906253 0.291383 -0.067972 0.004677 0.000335 15 C -0.054365 0.291383 4.604443 0.550876 -0.022528 -0.027601 16 C 0.001231 -0.067972 0.550876 4.969943 0.516095 -0.036872 17 C -0.000175 0.004677 -0.022528 0.516095 4.956949 0.562219 18 C 0.000023 0.000335 -0.027601 -0.036872 0.562219 4.668932 19 C 0.000342 0.006013 -0.018443 -0.043959 -0.028750 0.573287 20 C -0.011755 -0.069635 0.528418 -0.058169 -0.047920 -0.036157 21 H 0.003952 -0.007843 -0.040482 0.004949 0.000479 0.003136 22 H -0.000008 -0.000107 0.002782 0.000620 0.005022 -0.041147 23 C 0.000000 0.000001 0.000406 0.005768 -0.061914 0.349428 24 H 0.000000 0.000000 0.000053 -0.000139 -0.002093 -0.028509 25 H 0.000000 0.000000 -0.000005 0.000191 -0.003111 -0.032126 26 H 0.000000 0.000000 0.000002 -0.000143 0.003168 -0.032817 27 H 0.000001 -0.000104 0.003107 -0.035687 0.364220 -0.043341 28 H 0.000451 -0.001291 -0.036299 0.358080 -0.037053 0.003504 29 H 0.351472 -0.065754 -0.009122 0.001166 -0.000012 -0.000025 30 H -0.006601 0.000083 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000024 0.000004 0.000000 0.000000 0.000000 5 C 0.000003 0.000173 -0.000382 0.000000 0.000000 0.000000 6 C -0.000001 0.000036 0.000013 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000024 0.000002 0.000000 0.000000 0.000000 13 C 0.000342 -0.011755 0.003952 -0.000008 0.000000 0.000000 14 N 0.006013 -0.069635 -0.007843 -0.000107 0.000001 0.000000 15 C -0.018443 0.528418 -0.040482 0.002782 0.000406 0.000053 16 C -0.043959 -0.058169 0.004949 0.000620 0.005768 -0.000139 17 C -0.028750 -0.047920 0.000479 0.005022 -0.061914 -0.002093 18 C 0.573287 -0.036157 0.003136 -0.041147 0.349428 -0.028509 19 C 4.963308 0.490262 -0.034364 0.361326 -0.059748 -0.001833 20 C 0.490262 5.030251 0.358925 -0.034928 0.006418 -0.000186 21 H -0.034364 0.358925 0.552111 -0.004299 -0.000156 0.000001 22 H 0.361326 -0.034928 -0.004299 0.559641 -0.007257 0.000370 23 C -0.059748 0.006418 -0.000156 -0.007257 5.196168 0.371715 24 H -0.001833 -0.000186 0.000001 0.000370 0.371715 0.533197 25 H 0.002779 -0.000130 0.000002 0.000036 0.375383 -0.028415 26 H -0.002900 0.000208 -0.000005 0.004411 0.375413 -0.027768 27 H 0.005150 0.000474 0.000017 -0.000162 -0.006896 0.000508 28 H 0.000200 0.006246 -0.000140 0.000017 -0.000143 0.000000 29 H -0.000653 0.012248 0.004202 0.000026 0.000000 0.000000 30 H 0.000000 -0.000005 0.000004 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.005743 2 O 0.000000 0.000000 0.000000 0.000000 0.000002 -0.005949 3 C 0.000000 0.000000 0.000000 0.000000 0.000473 -0.038704 4 C 0.000000 0.000000 0.000000 0.000000 -0.004294 0.352622 5 C 0.000000 0.000000 0.000000 -0.000070 -0.073853 -0.031821 6 C 0.000000 0.000000 0.000000 0.000007 0.007525 0.005153 7 C 0.000000 0.000000 0.000000 0.000000 -0.000052 0.000323 8 C 0.000000 0.000000 0.000000 0.000000 -0.000034 0.002121 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000037 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000011 11 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000014 12 H 0.000000 0.000000 0.000000 0.000049 0.000350 -0.000131 13 C 0.000000 0.000000 0.000001 0.000451 0.351472 -0.006601 14 N 0.000000 0.000000 -0.000104 -0.001291 -0.065754 0.000083 15 C -0.000005 0.000002 0.003107 -0.036299 -0.009122 0.000000 16 C 0.000191 -0.000143 -0.035687 0.358080 0.001166 0.000000 17 C -0.003111 0.003168 0.364220 -0.037053 -0.000012 0.000000 18 C -0.032126 -0.032817 -0.043341 0.003504 -0.000025 0.000000 19 C 0.002779 -0.002900 0.005150 0.000200 -0.000653 0.000000 20 C -0.000130 0.000208 0.000474 0.006246 0.012248 -0.000005 21 H 0.000002 -0.000005 0.000017 -0.000140 0.004202 0.000004 22 H 0.000036 0.004411 -0.000162 0.000017 0.000026 0.000000 23 C 0.375383 0.375413 -0.006896 -0.000143 0.000000 0.000000 24 H -0.028415 -0.027768 0.000508 0.000000 0.000000 0.000000 25 H 0.535491 -0.025258 0.003771 -0.000002 0.000000 0.000000 26 H -0.025258 0.536451 0.000030 0.000002 0.000000 0.000000 27 H 0.003771 0.000030 0.557962 -0.004491 0.000000 0.000000 28 H -0.000002 0.000002 -0.004491 0.540778 0.000133 0.000000 29 H 0.000000 0.000000 0.000000 0.000133 0.625815 0.007194 30 H 0.000000 0.000000 0.000000 0.000000 0.007194 0.541550 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000025 32 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000902 33 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000942 31 32 33 1 C 0.391463 0.375803 0.375962 2 O -0.031825 -0.035793 -0.035771 3 C 0.003097 -0.003987 -0.003951 4 C 0.000169 0.004124 0.004134 5 C 0.000004 -0.000122 -0.000131 6 C 0.000000 -0.000006 -0.000004 7 C 0.000005 -0.000006 -0.000007 8 C 0.000019 -0.000188 -0.000181 9 O 0.000006 -0.000016 -0.000016 10 H -0.000104 0.000080 0.000079 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000003 0.000000 14 N 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 -0.000005 -0.000005 30 H -0.000025 0.000902 0.000942 31 H 0.498509 -0.027507 -0.027369 32 H -0.027507 0.558161 -0.044254 33 H -0.027369 -0.044254 0.556882 Mulliken charges: 1 1 C -0.239533 2 O -0.586817 3 C 0.324757 4 C -0.256494 5 C 0.061228 6 C -0.183037 7 C -0.195653 8 C 0.308318 9 O -0.676112 10 H 0.451058 11 H 0.182369 12 H 0.198244 13 C 0.045837 14 N -0.478993 15 C 0.220714 16 C -0.165558 17 C -0.209275 18 C 0.117731 19 C -0.212020 20 C -0.174774 21 H 0.159873 22 H 0.153657 23 C -0.544585 24 H 0.183100 25 H 0.171395 26 H 0.169206 27 H 0.155441 28 H 0.170023 29 H 0.143208 30 H 0.166634 31 H 0.193557 32 H 0.172811 33 H 0.173691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.300526 2 O -0.586817 3 C 0.324757 4 C -0.089860 5 C 0.061228 6 C 0.015207 7 C -0.013284 8 C 0.308318 9 O -0.225054 13 C 0.189045 14 N -0.478993 15 C 0.220714 16 C 0.004466 17 C -0.053834 18 C 0.117731 19 C -0.058363 20 C -0.014901 23 C -0.020885 Electronic spatial extent (au): = 7921.4105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5680 Y= 3.8719 Z= 0.5453 Tot= 3.9512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.0286 YY= -95.5680 ZZ= -107.0307 XY= 10.7942 XZ= 0.8619 YZ= -1.7114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5139 YY= 2.9744 ZZ= -8.4883 XY= 10.7942 XZ= 0.8619 YZ= -1.7114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6121 YYY= 19.1294 ZZZ= 1.9210 XYY= 34.9118 XXY= 67.9924 XXZ= 16.4950 XZZ= 8.7809 YZZ= 3.9286 YYZ= 2.1012 XYZ= 17.7269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8544.8037 YYYY= -983.5067 ZZZZ= -241.0750 XXXY= 314.6962 XXXZ= 9.3318 YYYX= 84.9065 YYYZ= 7.1158 ZZZX= 1.1581 ZZZY= -3.0853 XXYY= -1621.0955 XXZZ= -1596.7148 YYZZ= -215.2268 XXYZ= -36.7722 YYXZ= 10.7487 ZZXY= 15.7939 N-N= 1.160791131377D+03 E-N=-4.147263215916D+03 KE= 7.785849162495D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001841454 0.000074378 0.009802637 2 8 0.007848561 -0.000019023 -0.007207543 3 6 -0.003490741 -0.000088414 -0.001661639 4 6 -0.002369762 0.000046119 0.004819277 5 6 -0.005451326 -0.000444927 0.003088309 6 6 -0.002281448 0.000198763 -0.003186960 7 6 0.000035403 -0.000115891 -0.001840410 8 6 -0.002824935 0.000129184 0.004532978 9 8 0.005289954 0.000023905 -0.010731366 10 1 0.002876460 -0.000017806 0.004775648 11 1 -0.000160950 -0.000015787 -0.001416357 12 1 -0.000990316 -0.000008893 -0.000982500 13 6 0.019623114 0.000345915 0.010441373 14 7 -0.016167677 -0.000221066 -0.014604553 15 6 0.000732906 0.001164782 0.001581941 16 6 0.001365951 0.001358665 -0.003460194 17 6 -0.002677539 0.001845937 -0.000471612 18 6 -0.003332331 0.001145664 0.002890657 19 6 -0.000348496 -0.002598102 0.001990526 20 6 0.002976926 -0.002454988 0.000759845 21 1 0.000723517 -0.001072654 0.000273549 22 1 0.000046616 -0.000837802 0.000921641 23 6 -0.000458658 -0.000879275 -0.000909702 24 1 0.000016885 0.000079009 0.000097368 25 1 0.000337918 0.000195052 -0.000074745 26 1 0.000395337 0.000141005 0.000078318 27 1 -0.000731499 0.000799013 -0.000571945 28 1 0.000203174 0.001058683 -0.000933837 29 1 0.000274767 0.000204253 0.001603949 30 1 -0.000620957 0.000002323 0.000849325 31 1 0.000007440 -0.000033001 -0.000833358 32 1 0.000503604 0.000520997 0.000185415 33 1 0.000489556 -0.000526017 0.000193966 ------------------------------------------------------------------- Cartesian Forces: Max 0.019623114 RMS 0.003999177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020827955 RMS 0.002515128 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00679 0.01281 0.01336 0.01504 0.01540 Eigenvalues --- 0.01803 0.01934 0.01973 0.01988 0.02024 Eigenvalues --- 0.02058 0.02061 0.02088 0.02090 0.02099 Eigenvalues --- 0.02100 0.02116 0.02121 0.02125 0.02132 Eigenvalues --- 0.02136 0.02147 0.02165 0.02169 0.02184 Eigenvalues --- 0.03121 0.07158 0.07164 0.10112 0.10687 Eigenvalues --- 0.15988 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21996 0.22000 0.22374 0.22956 0.23490 Eigenvalues --- 0.23984 0.24607 0.24967 0.24969 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31695 Eigenvalues --- 0.33448 0.34169 0.34278 0.34280 0.34367 Eigenvalues --- 0.34381 0.34898 0.34901 0.34913 0.35032 Eigenvalues --- 0.35122 0.35166 0.35199 0.35243 0.36829 Eigenvalues --- 0.41255 0.41439 0.41566 0.41808 0.41990 Eigenvalues --- 0.43772 0.44728 0.45123 0.45322 0.45437 Eigenvalues --- 0.45857 0.46474 0.46763 0.47122 0.49549 Eigenvalues --- 0.51812 0.52101 0.69485 RFO step: Lambda=-2.06963058D-03 EMin= 6.78647700D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04066325 RMS(Int)= 0.00042854 Iteration 2 RMS(Cart)= 0.00067645 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69644 -0.00933 0.00000 -0.02240 -0.02240 2.67404 R2 2.05836 0.00022 0.00000 0.00062 0.00062 2.05897 R3 2.06863 0.00059 0.00000 0.00170 0.00170 2.07033 R4 2.06860 0.00059 0.00000 0.00171 0.00171 2.07030 R5 2.60323 -0.00722 0.00000 -0.01451 -0.01451 2.58873 R6 2.62758 -0.00626 0.00000 -0.01334 -0.01334 2.61425 R7 2.66209 -0.00371 0.00000 -0.00835 -0.00835 2.65374 R8 2.66016 -0.00342 0.00000 -0.00782 -0.00782 2.65233 R9 2.05407 -0.00089 0.00000 -0.00252 -0.00252 2.05155 R10 2.64967 -0.00527 0.00000 -0.01157 -0.01157 2.63810 R11 2.76105 0.00281 0.00000 0.00758 0.00758 2.76863 R12 2.63036 -0.00344 0.00000 -0.00715 -0.00715 2.62320 R13 2.05283 -0.00137 0.00000 -0.00385 -0.00385 2.04897 R14 2.63379 -0.00405 0.00000 -0.00851 -0.00851 2.62528 R15 2.05353 -0.00140 0.00000 -0.00395 -0.00395 2.04957 R16 2.57803 -0.00997 0.00000 -0.01906 -0.01906 2.55897 R17 1.84779 -0.00545 0.00000 -0.01047 -0.01047 1.83732 R18 2.44140 -0.02083 0.00000 -0.02989 -0.02989 2.41151 R19 2.08271 -0.00161 0.00000 -0.00477 -0.00477 2.07794 R20 2.66728 -0.00181 0.00000 -0.00412 -0.00412 2.66316 R21 2.64915 -0.00327 0.00000 -0.00711 -0.00711 2.64204 R22 2.65160 -0.00422 0.00000 -0.00927 -0.00926 2.64234 R23 2.63045 -0.00411 0.00000 -0.00869 -0.00869 2.62176 R24 2.05477 -0.00140 0.00000 -0.00398 -0.00398 2.05079 R25 2.65106 -0.00435 0.00000 -0.00963 -0.00963 2.64142 R26 2.05817 -0.00119 0.00000 -0.00338 -0.00338 2.05479 R27 2.64598 -0.00474 0.00000 -0.01042 -0.01043 2.63556 R28 2.84706 0.00062 0.00000 0.00194 0.00194 2.84900 R29 2.63603 -0.00373 0.00000 -0.00801 -0.00801 2.62801 R30 2.05842 -0.00123 0.00000 -0.00351 -0.00351 2.05491 R31 2.05623 -0.00128 0.00000 -0.00364 -0.00364 2.05259 R32 2.07046 0.00011 0.00000 0.00031 0.00031 2.07077 R33 2.06715 -0.00003 0.00000 -0.00007 -0.00007 2.06708 R34 2.06692 -0.00008 0.00000 -0.00023 -0.00023 2.06669 A1 1.84230 0.00163 0.00000 0.01121 0.01121 1.85351 A2 1.93572 -0.00079 0.00000 -0.00547 -0.00548 1.93024 A3 1.93566 -0.00085 0.00000 -0.00585 -0.00587 1.92979 A4 1.91629 -0.00001 0.00000 0.00115 0.00115 1.91744 A5 1.91659 -0.00006 0.00000 0.00069 0.00069 1.91728 A6 1.91610 0.00013 0.00000 -0.00124 -0.00127 1.91483 A7 2.03624 -0.00050 0.00000 -0.00198 -0.00198 2.03426 A8 2.20762 -0.00160 0.00000 -0.00619 -0.00619 2.20143 A9 1.97565 0.00217 0.00000 0.00877 0.00877 1.98442 A10 2.09991 -0.00057 0.00000 -0.00258 -0.00258 2.09733 A11 2.08764 0.00093 0.00000 0.00354 0.00354 2.09118 A12 2.11321 -0.00104 0.00000 -0.00529 -0.00529 2.10792 A13 2.08233 0.00010 0.00000 0.00175 0.00175 2.08408 A14 2.09180 -0.00044 0.00000 -0.00207 -0.00207 2.08973 A15 2.07358 0.00073 0.00000 0.00304 0.00304 2.07662 A16 2.11780 -0.00028 0.00000 -0.00097 -0.00097 2.11683 A17 2.09937 0.00025 0.00000 0.00138 0.00138 2.10075 A18 2.07179 -0.00043 0.00000 -0.00258 -0.00258 2.06921 A19 2.11203 0.00018 0.00000 0.00120 0.00120 2.11322 A20 2.09542 -0.00062 0.00000 -0.00223 -0.00224 2.09319 A21 2.12192 0.00060 0.00000 0.00294 0.00294 2.12486 A22 2.06584 0.00001 0.00000 -0.00071 -0.00070 2.06514 A23 2.09222 0.00044 0.00000 0.00197 0.00196 2.09419 A24 2.09702 -0.00130 0.00000 -0.00526 -0.00526 2.09176 A25 2.09394 0.00086 0.00000 0.00329 0.00330 2.09723 A26 1.85703 0.00214 0.00000 0.01321 0.01321 1.87024 A27 2.13086 0.00150 0.00000 0.00674 0.00674 2.13760 A28 2.03345 -0.00050 0.00000 -0.00185 -0.00186 2.03159 A29 2.11883 -0.00100 0.00000 -0.00494 -0.00495 2.11388 A30 2.04945 0.00272 0.00000 0.01079 0.01079 2.06024 A31 2.05946 0.00104 0.00000 0.00432 0.00428 2.06374 A32 2.14313 0.00041 0.00000 0.00183 0.00179 2.14492 A33 2.07951 -0.00144 0.00000 -0.00543 -0.00546 2.07404 A34 2.09756 0.00064 0.00000 0.00290 0.00290 2.10046 A35 2.06996 -0.00039 0.00000 -0.00182 -0.00183 2.06813 A36 2.11538 -0.00024 0.00000 -0.00091 -0.00092 2.11446 A37 2.11541 0.00030 0.00000 0.00111 0.00111 2.11652 A38 2.08340 0.00015 0.00000 0.00130 0.00130 2.08470 A39 2.08431 -0.00045 0.00000 -0.00238 -0.00238 2.08193 A40 2.06161 -0.00056 0.00000 -0.00242 -0.00245 2.05916 A41 2.10881 0.00029 0.00000 0.00151 0.00148 2.11030 A42 2.11177 0.00028 0.00000 0.00149 0.00146 2.11324 A43 2.11643 0.00033 0.00000 0.00109 0.00109 2.11752 A44 2.08435 -0.00037 0.00000 -0.00182 -0.00182 2.08253 A45 2.08239 0.00004 0.00000 0.00072 0.00072 2.08311 A46 2.09495 0.00073 0.00000 0.00320 0.00320 2.09815 A47 2.08780 -0.00056 0.00000 -0.00270 -0.00272 2.08509 A48 2.09975 -0.00016 0.00000 -0.00024 -0.00025 2.09950 A49 1.94165 -0.00038 0.00000 -0.00323 -0.00322 1.93842 A50 1.93832 0.00052 0.00000 0.00372 0.00371 1.94204 A51 1.93869 0.00050 0.00000 0.00350 0.00349 1.94218 A52 1.87750 -0.00020 0.00000 -0.00201 -0.00201 1.87550 A53 1.87895 -0.00023 0.00000 -0.00231 -0.00231 1.87664 A54 1.88609 -0.00026 0.00000 0.00007 0.00006 1.88615 D1 3.13964 -0.00004 0.00000 -0.00098 -0.00098 3.13865 D2 -1.06906 0.00049 0.00000 0.00410 0.00408 -1.06498 D3 1.06482 -0.00048 0.00000 -0.00532 -0.00529 1.05953 D4 0.00411 0.00000 0.00000 -0.00018 -0.00018 0.00393 D5 -3.13627 0.00000 0.00000 -0.00006 -0.00006 -3.13633 D6 3.14075 0.00003 0.00000 0.00146 0.00145 -3.14099 D7 -0.00088 0.00000 0.00000 0.00011 0.00011 -0.00077 D8 -0.00213 0.00003 0.00000 0.00133 0.00133 -0.00080 D9 3.13942 0.00000 0.00000 -0.00001 -0.00001 3.13941 D10 -3.14097 -0.00003 0.00000 -0.00117 -0.00117 3.14105 D11 -0.00112 0.00001 0.00000 0.00033 0.00033 -0.00079 D12 0.00175 -0.00002 0.00000 -0.00105 -0.00105 0.00070 D13 -3.14158 0.00001 0.00000 0.00045 0.00044 -3.14114 D14 0.00169 -0.00004 0.00000 -0.00176 -0.00176 -0.00007 D15 3.13889 -0.00002 0.00000 -0.00102 -0.00102 3.13787 D16 -3.13987 -0.00001 0.00000 -0.00044 -0.00043 -3.14031 D17 -0.00266 0.00001 0.00000 0.00030 0.00030 -0.00237 D18 -0.00085 0.00004 0.00000 0.00192 0.00192 0.00106 D19 -3.14137 0.00001 0.00000 0.00039 0.00039 -3.14098 D20 -3.13795 0.00003 0.00000 0.00116 0.00116 -3.13679 D21 0.00473 -0.00001 0.00000 -0.00037 -0.00037 0.00435 D22 -3.11865 0.00011 0.00000 0.00644 0.00644 -3.11221 D23 0.01273 -0.00001 0.00000 0.00063 0.00062 0.01336 D24 0.01849 0.00013 0.00000 0.00718 0.00718 0.02567 D25 -3.13331 0.00000 0.00000 0.00137 0.00137 -3.13195 D26 0.00047 -0.00004 0.00000 -0.00163 -0.00164 -0.00117 D27 -3.14126 -0.00003 0.00000 -0.00122 -0.00123 3.14070 D28 3.14095 0.00000 0.00000 -0.00007 -0.00007 3.14088 D29 -0.00077 0.00001 0.00000 0.00034 0.00034 -0.00043 D30 -0.00090 0.00003 0.00000 0.00119 0.00119 0.00029 D31 -3.14076 -0.00001 0.00000 -0.00029 -0.00030 -3.14106 D32 3.14082 0.00002 0.00000 0.00079 0.00080 -3.14157 D33 0.00097 -0.00002 0.00000 -0.00069 -0.00070 0.00027 D34 0.00212 -0.00001 0.00000 -0.00045 -0.00045 0.00167 D35 -3.14121 0.00002 0.00000 0.00105 0.00105 -3.14017 D36 -3.09757 -0.00054 0.00000 -0.01733 -0.01733 -3.11489 D37 0.05473 -0.00041 0.00000 -0.01126 -0.01126 0.04347 D38 -2.40676 -0.00071 0.00000 -0.04159 -0.04156 -2.44832 D39 0.78537 -0.00103 0.00000 -0.05829 -0.05832 0.72705 D40 -3.14097 -0.00010 0.00000 -0.00508 -0.00508 3.13713 D41 0.02578 -0.00029 0.00000 -0.01294 -0.01294 0.01285 D42 -0.04802 0.00025 0.00000 0.01120 0.01119 -0.03684 D43 3.11873 0.00007 0.00000 0.00334 0.00333 3.12206 D44 3.12016 0.00024 0.00000 0.01051 0.01049 3.13065 D45 0.01807 0.00006 0.00000 0.00298 0.00297 0.02105 D46 0.02966 -0.00015 0.00000 -0.00665 -0.00664 0.02302 D47 -3.07242 -0.00033 0.00000 -0.01418 -0.01416 -3.08658 D48 0.03450 -0.00012 0.00000 -0.00545 -0.00546 0.02904 D49 -3.11951 -0.00006 0.00000 -0.00248 -0.00249 -3.12200 D50 -3.13292 0.00007 0.00000 0.00261 0.00260 -3.13032 D51 -0.00375 0.00013 0.00000 0.00557 0.00557 0.00182 D52 -0.00193 -0.00006 0.00000 -0.00466 -0.00466 -0.00659 D53 3.09234 0.00018 0.00000 0.00939 0.00938 3.10172 D54 -3.13110 -0.00013 0.00000 -0.00765 -0.00765 -3.13875 D55 -0.03683 0.00011 0.00000 0.00640 0.00639 -0.03044 D56 -0.01670 0.00017 0.00000 0.00929 0.00929 -0.00741 D57 3.11905 0.00013 0.00000 0.00737 0.00737 3.12642 D58 -3.11088 -0.00007 0.00000 -0.00479 -0.00478 -3.11566 D59 0.02487 -0.00011 0.00000 -0.00671 -0.00670 0.01818 D60 -1.49048 -0.00010 0.00000 -0.00468 -0.00469 -1.49518 D61 0.60026 -0.00027 0.00000 -0.00688 -0.00690 0.59336 D62 2.69988 0.00010 0.00000 -0.00195 -0.00195 2.69793 D63 1.60242 0.00012 0.00000 0.00967 0.00968 1.61209 D64 -2.59003 -0.00004 0.00000 0.00747 0.00747 -2.58255 D65 -0.49041 0.00033 0.00000 0.01240 0.01242 -0.47799 D66 0.00274 -0.00009 0.00000 -0.00374 -0.00374 -0.00099 D67 3.10455 0.00009 0.00000 0.00378 0.00378 3.10834 D68 -3.13302 -0.00004 0.00000 -0.00182 -0.00181 -3.13483 D69 -0.03121 0.00013 0.00000 0.00570 0.00571 -0.02550 Item Value Threshold Converged? Maximum Force 0.020828 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.132024 0.001800 NO RMS Displacement 0.040713 0.001200 NO Predicted change in Energy=-1.046841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029755 0.034032 0.007891 2 8 0 0.014865 0.006092 1.422579 3 6 0 1.233721 0.000016 2.047849 4 6 0 2.469459 0.022976 1.426386 5 6 0 3.640208 0.012377 2.200468 6 6 0 3.549146 -0.021200 3.593112 7 6 0 2.308233 -0.045388 4.214788 8 6 0 1.149055 -0.034787 3.449164 9 8 0 -0.063919 -0.057651 4.050731 10 1 0 -0.733766 -0.046504 3.346112 11 1 0 2.211424 -0.072452 5.294708 12 1 0 4.465645 -0.028283 4.172441 13 6 0 4.939220 0.032308 1.523213 14 7 0 6.044510 -0.007392 2.159789 15 6 0 7.240020 0.049836 1.415774 16 6 0 8.306286 -0.762355 1.813419 17 6 0 9.501505 -0.744658 1.109184 18 6 0 9.685163 0.102850 0.012920 19 6 0 8.625252 0.928902 -0.360376 20 6 0 7.416380 0.909034 0.326819 21 1 0 6.612645 1.581484 0.041140 22 1 0 8.749317 1.607137 -1.201247 23 6 0 11.004430 0.152596 -0.715095 24 1 0 11.694914 0.852759 -0.231578 25 1 0 11.487716 -0.828615 -0.728117 26 1 0 10.874358 0.480400 -1.750317 27 1 0 10.314887 -1.395791 1.420254 28 1 0 8.169390 -1.413647 2.670629 29 1 0 4.917266 0.068035 0.424416 30 1 0 2.546394 0.047902 0.343768 31 1 0 -1.013265 0.031822 -0.307149 32 1 0 0.526091 0.941029 -0.354439 33 1 0 0.540211 -0.850275 -0.389201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415042 0.000000 3 C 2.368992 1.369895 0.000000 4 C 2.822128 2.454656 1.383399 0.000000 5 C 4.224125 3.707865 2.411353 1.403555 0.000000 6 C 5.024238 4.147662 2.783788 2.421234 1.396022 7 C 4.784951 3.613672 2.419145 2.793896 2.415570 8 C 3.619382 2.322737 1.404301 2.416285 2.786989 9 O 4.044964 2.630106 2.387202 3.648520 4.141127 10 H 3.425371 2.064750 2.357680 3.735081 4.521903 11 H 5.720267 4.452463 3.391643 3.878093 3.409243 12 H 6.084774 5.231861 3.867818 3.395321 2.138148 13 C 5.138001 4.925453 3.742594 2.471675 1.465095 14 N 6.388244 6.074561 4.812097 3.649629 2.404728 15 C 7.346449 7.225292 6.039672 4.770648 3.684535 16 C 8.508533 8.336123 7.117397 5.902126 4.745767 17 C 9.567301 9.521459 8.354153 7.080928 6.009892 18 C 9.655655 9.772982 8.693583 7.353275 6.429233 19 C 8.649797 8.841339 7.829247 6.473562 5.678786 20 C 7.445105 7.536473 6.481785 5.144528 4.309760 21 H 6.762408 6.922495 5.954893 4.638302 3.995019 22 H 8.942452 9.259507 8.344078 6.989323 6.341760 23 C 10.999103 11.196502 10.154993 8.800480 7.921612 24 H 11.696308 11.826946 10.740555 9.409910 8.455731 25 H 11.513937 11.702502 10.655376 9.311071 8.418270 26 H 10.995270 11.323464 10.372980 8.996833 8.255948 27 H 10.479652 10.394986 9.209220 7.972683 6.866077 28 H 8.685597 8.370757 7.105617 6.008430 4.771592 29 H 4.905346 5.003369 4.025998 2.645322 2.188226 30 H 2.538992 2.752131 2.151580 1.085634 2.155231 31 H 1.089562 2.012379 3.255146 3.890320 5.286145 32 H 1.095572 2.072016 2.675301 2.791207 4.133723 33 H 1.095558 2.071690 2.672670 2.789431 4.130440 6 7 8 9 10 6 C 0.000000 7 C 1.388140 0.000000 8 C 2.404442 1.389240 0.000000 9 O 3.642113 2.377850 1.354147 0.000000 10 H 4.290103 3.163599 1.885676 0.972269 0.000000 11 H 2.165077 1.084588 2.129807 2.593238 3.531550 12 H 1.084270 2.157895 3.394545 4.531294 5.264696 13 C 2.493922 3.764665 4.251957 5.606054 5.959189 14 N 2.877750 4.264297 5.062481 6.394615 6.881418 15 C 4.285837 5.671514 6.421970 7.765442 8.204679 16 C 5.132933 6.500558 7.377735 8.692670 9.196963 17 C 6.490290 7.866188 8.703036 10.031052 10.500097 18 C 7.105200 8.490982 9.202818 10.553402 10.940135 19 C 6.503815 7.860414 8.445994 9.794532 10.113392 20 C 5.146795 6.490022 7.065352 8.411711 8.743801 21 H 4.956826 6.212408 6.639110 7.958649 8.218451 22 H 7.258039 8.576237 9.060144 10.393648 10.646213 23 C 8.612322 9.998338 10.700681 12.052620 12.422490 24 H 9.041327 10.425288 11.204943 12.547397 12.964591 25 H 9.074460 10.455078 11.178897 12.524857 12.906419 26 H 9.080890 10.451671 11.039997 12.393045 12.688568 27 H 7.237821 8.587171 9.485846 10.790257 11.296116 28 H 4.912895 6.213672 7.196698 8.457587 9.032803 29 H 3.452585 4.602916 4.833123 6.162642 6.362671 30 H 3.401252 3.879461 3.406300 4.535025 4.447744 31 H 6.002536 5.611259 4.334738 4.460984 3.664773 32 H 5.064376 5.002688 3.975889 4.555326 4.031939 33 H 5.059631 4.997046 3.970990 4.550409 4.027608 11 12 13 14 15 11 H 0.000000 12 H 2.518521 0.000000 13 C 4.655751 2.691905 0.000000 14 N 4.952221 2.558128 1.276116 0.000000 15 C 6.351997 3.911838 2.303374 1.409283 0.000000 16 C 7.052849 4.566659 3.471721 2.409476 1.398105 17 C 8.433015 5.937729 4.646454 3.687566 2.416512 18 C 9.153403 6.675491 4.980958 4.227949 2.819492 19 C 8.609290 6.226152 4.235402 3.726676 2.417919 20 C 7.261873 4.937024 2.887270 2.466099 1.398265 21 H 7.050264 4.926318 2.719713 2.708501 2.151549 22 H 9.368164 7.064061 4.941620 4.606435 3.398818 23 C 10.652949 8.165563 6.466163 5.735098 4.326885 24 H 11.015100 8.510814 7.027933 6.195608 4.817108 25 H 11.085838 8.600319 6.978000 6.216341 4.838477 26 H 11.179644 8.741248 6.792838 6.233322 4.839207 27 H 9.079027 6.607438 5.563080 4.550899 3.397743 28 H 6.646950 4.229941 3.720396 2.598773 2.140133 29 H 5.573245 3.776364 1.099597 2.070722 2.525532 30 H 4.963718 4.283463 2.667761 3.941802 4.814491 31 H 6.464541 7.077343 6.227544 7.476598 8.431222 32 H 5.981668 6.078840 4.881297 6.137899 7.000338 33 H 5.975348 6.073984 4.877249 6.124142 6.996827 16 17 18 19 20 16 C 0.000000 17 C 1.387374 0.000000 18 C 2.427278 1.397781 0.000000 19 C 2.772630 2.393372 1.394677 0.000000 20 C 2.407375 2.773902 2.428136 1.390685 0.000000 21 H 3.391604 3.859684 3.409915 2.153524 1.086182 22 H 3.859920 3.381540 2.147764 1.087409 2.144541 23 C 3.809264 2.528208 1.507628 2.527639 3.812070 24 H 4.274741 3.026620 2.158991 3.073306 4.315186 25 H 4.072504 2.706983 2.160083 3.379023 4.550614 26 H 4.565047 3.400329 2.160031 2.681709 4.056579 27 H 2.142498 1.087350 2.150131 3.380785 3.861238 28 H 1.085232 2.158747 3.414783 3.857763 3.384569 29 H 3.755574 4.705807 4.785749 3.886664 2.638632 30 H 5.999395 7.041844 7.146643 6.182596 4.945563 31 H 9.590702 10.638106 10.703451 9.680320 8.498843 32 H 8.254246 9.248880 9.204679 8.099173 6.923960 33 H 8.072868 9.086314 9.203277 8.278538 7.133692 21 22 23 24 25 21 H 0.000000 22 H 2.471750 0.000000 23 C 4.679891 2.727190 0.000000 24 H 5.141486 3.191534 1.095804 0.000000 25 H 5.492417 3.695344 1.093851 1.765362 0.000000 26 H 4.752252 2.467147 1.093645 1.765937 1.770487 27 H 4.946991 4.282622 2.726295 3.112716 2.512511 28 H 4.278840 4.944984 4.685476 5.097913 4.785919 29 H 2.304721 4.438044 6.193480 6.854388 6.730760 30 H 4.356358 6.579858 8.524700 9.201860 9.047898 31 H 7.789561 9.929201 12.025223 12.734892 12.537627 32 H 6.132928 8.293505 10.514147 11.169848 11.109838 33 H 6.555388 8.607422 10.517216 11.285060 10.952771 26 27 28 29 30 26 H 0.000000 27 H 3.726342 0.000000 28 H 5.518064 2.483327 0.000000 29 H 6.355034 5.680563 4.221038 0.000000 30 H 8.598094 7.974493 6.258473 2.372328 0.000000 31 H 11.983302 11.547685 9.761029 5.975592 3.618719 32 H 10.452143 10.219139 8.550763 4.544354 2.316635 33 H 10.507994 9.955702 8.239194 4.545754 2.317054 31 32 33 31 H 0.000000 32 H 1.788438 0.000000 33 H 1.788328 1.791698 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.205711 2.662992 0.394266 2 8 0 4.564971 1.308459 0.198006 3 6 0 3.535219 0.414402 0.068065 4 6 0 2.185172 0.713868 0.106615 5 6 0 1.238364 -0.311672 -0.041002 6 6 0 1.666182 -1.627597 -0.225903 7 6 0 3.021311 -1.926213 -0.263119 8 6 0 3.958958 -0.911564 -0.117195 9 8 0 5.282081 -1.197482 -0.153373 10 1 0 5.760007 -0.359467 -0.032435 11 1 0 3.378476 -2.940471 -0.404696 12 1 0 0.918489 -2.404729 -0.338437 13 6 0 -0.186609 0.025385 0.007472 14 7 0 -1.103148 -0.857439 -0.087649 15 6 0 -2.444353 -0.425461 -0.062274 16 6 0 -3.373938 -1.194686 0.644028 17 6 0 -4.704797 -0.807069 0.702118 18 6 0 -5.157926 0.334006 0.033975 19 6 0 -4.228704 1.080630 -0.690059 20 6 0 -2.888733 0.712270 -0.742892 21 1 0 -2.185170 1.288351 -1.336965 22 1 0 -4.560234 1.964476 -1.229839 23 6 0 -6.615186 0.719538 0.060460 24 1 0 -7.173699 0.202693 -0.728033 25 1 0 -7.077797 0.457025 1.016278 26 1 0 -6.744268 1.794355 -0.094996 27 1 0 -5.411733 -1.406345 1.270836 28 1 0 -3.026238 -2.086721 1.155015 29 1 0 -0.433272 1.087826 0.147078 30 1 0 1.846644 1.735170 0.251329 31 1 0 5.140566 3.216344 0.477890 32 1 0 3.627526 3.035769 -0.458387 33 1 0 3.622292 2.777014 1.314520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756395 0.1422743 0.1305477 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1164.4763456806 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.66D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/200911/Gau-4409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004007 0.000123 -0.000423 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.475952104 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921454 -0.000092283 0.003198403 2 8 0.001495068 0.000091570 -0.001627986 3 6 -0.001903945 -0.000050881 -0.001073383 4 6 0.000880399 0.000006167 -0.000179190 5 6 -0.000952146 0.000339989 0.000064315 6 6 0.000722070 0.000040449 -0.000802396 7 6 -0.000150097 -0.000031561 0.000485860 8 6 -0.001730505 -0.000044326 0.002484834 9 8 0.000809143 0.000045906 -0.001640676 10 1 0.000065043 -0.000034722 0.000818776 11 1 -0.000129794 -0.000011292 0.000068207 12 1 0.000234247 -0.000019710 0.000136221 13 6 0.002556778 -0.000228927 0.002222856 14 7 -0.000734986 -0.000819807 -0.002046995 15 6 -0.000450391 0.000598265 0.000968206 16 6 0.000037385 0.000063987 0.000210233 17 6 0.000248528 -0.000363845 0.000362007 18 6 0.000521203 -0.000206622 -0.000303439 19 6 -0.000388904 0.000496702 -0.000498275 20 6 0.000471571 -0.000022829 -0.000228980 21 1 0.000178191 0.000317870 -0.000166001 22 1 0.000028606 0.000186340 -0.000080195 23 6 -0.000108968 -0.000114103 -0.000124100 24 1 0.000079645 0.000034395 0.000034365 25 1 -0.000012716 0.000023209 0.000099079 26 1 -0.000017141 0.000075550 0.000043352 27 1 0.000074788 -0.000095938 0.000048146 28 1 -0.000071426 -0.000079652 0.000174202 29 1 -0.001101962 -0.000183467 -0.000700030 30 1 0.000264183 0.000022502 0.000042528 31 1 0.000095781 0.000026534 -0.000386857 32 1 -0.000075924 0.000090831 -0.000800136 33 1 -0.000012269 -0.000060300 -0.000802955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198403 RMS 0.000785263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109645 RMS 0.000594073 Search for a local minimum. Step number 2 out of a maximum of 167 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= -1.04D-03 DEPred=-1.05D-03 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2345D-01 Trust test= 9.95D-01 RLast= 1.08D-01 DXMaxT set to 3.23D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.01281 0.01336 0.01503 0.01576 Eigenvalues --- 0.01803 0.01933 0.01977 0.01989 0.02024 Eigenvalues --- 0.02058 0.02061 0.02088 0.02091 0.02099 Eigenvalues --- 0.02102 0.02117 0.02121 0.02125 0.02132 Eigenvalues --- 0.02136 0.02147 0.02165 0.02169 0.02184 Eigenvalues --- 0.03164 0.07111 0.07175 0.10205 0.10640 Eigenvalues --- 0.15428 0.15992 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16319 Eigenvalues --- 0.21785 0.21997 0.22379 0.22579 0.23088 Eigenvalues --- 0.23607 0.24185 0.24622 0.24985 0.24988 Eigenvalues --- 0.25000 0.25000 0.25000 0.25637 0.31701 Eigenvalues --- 0.33515 0.34167 0.34237 0.34279 0.34367 Eigenvalues --- 0.34381 0.34901 0.34904 0.34933 0.35045 Eigenvalues --- 0.35141 0.35167 0.35209 0.35314 0.36488 Eigenvalues --- 0.40300 0.41400 0.41557 0.41782 0.42103 Eigenvalues --- 0.43790 0.44863 0.45274 0.45326 0.45821 Eigenvalues --- 0.45930 0.46488 0.46788 0.48749 0.50686 Eigenvalues --- 0.51862 0.52211 0.69159 RFO step: Lambda=-2.30994973D-04 EMin= 6.78638537D-03 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.03123614 RMS(Int)= 0.00014169 Iteration 2 RMS(Cart)= 0.00032779 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67404 -0.00121 0.00001 -0.00547 -0.00546 2.66859 R2 2.05897 0.00002 0.00000 0.00013 0.00013 2.05910 R3 2.07033 0.00030 0.00000 0.00108 0.00108 2.07141 R4 2.07030 0.00034 0.00000 0.00118 0.00118 2.07148 R5 2.58873 -0.00032 0.00001 -0.00230 -0.00230 2.58643 R6 2.61425 0.00152 0.00001 0.00178 0.00179 2.61603 R7 2.65374 0.00172 0.00000 0.00308 0.00309 2.65683 R8 2.65233 0.00035 0.00000 -0.00016 -0.00016 2.65218 R9 2.05155 -0.00002 0.00000 -0.00035 -0.00035 2.05120 R10 2.63810 -0.00017 0.00001 -0.00184 -0.00183 2.63626 R11 2.76863 0.00114 0.00000 0.00396 0.00396 2.77259 R12 2.62320 0.00100 0.00000 0.00122 0.00122 2.62442 R13 2.04897 0.00027 0.00000 0.00033 0.00033 2.04930 R14 2.62528 0.00051 0.00000 0.00018 0.00018 2.62546 R15 2.04957 0.00008 0.00000 -0.00023 -0.00023 2.04935 R16 2.55897 -0.00115 0.00001 -0.00437 -0.00437 2.55460 R17 1.83732 -0.00064 0.00000 -0.00242 -0.00241 1.83491 R18 2.41151 -0.00086 0.00001 -0.00464 -0.00463 2.40688 R19 2.07794 0.00072 0.00000 0.00159 0.00160 2.07953 R20 2.66316 0.00024 0.00000 0.00009 0.00009 2.66325 R21 2.64204 0.00038 0.00000 0.00000 0.00000 2.64204 R22 2.64234 0.00097 0.00000 0.00109 0.00110 2.64344 R23 2.62176 0.00028 0.00000 -0.00042 -0.00042 2.62134 R24 2.05079 0.00019 0.00000 0.00010 0.00010 2.05089 R25 2.64142 0.00056 0.00000 0.00013 0.00014 2.64156 R26 2.05479 0.00013 0.00000 -0.00002 -0.00002 2.05477 R27 2.63556 0.00073 0.00000 0.00045 0.00046 2.63601 R28 2.84900 -0.00008 0.00000 -0.00003 -0.00003 2.84898 R29 2.62801 0.00029 0.00000 -0.00026 -0.00025 2.62776 R30 2.05491 0.00018 0.00000 0.00012 0.00012 2.05503 R31 2.05259 0.00011 0.00000 -0.00010 -0.00010 2.05248 R32 2.07077 0.00009 0.00000 0.00030 0.00030 2.07107 R33 2.06708 -0.00003 0.00000 -0.00009 -0.00009 2.06699 R34 2.06669 -0.00002 0.00000 -0.00008 -0.00008 2.06661 A1 1.85351 0.00020 -0.00001 0.00213 0.00212 1.85563 A2 1.93024 0.00089 0.00000 0.00508 0.00507 1.93531 A3 1.92979 0.00087 0.00000 0.00501 0.00500 1.93479 A4 1.91744 -0.00066 0.00000 -0.00440 -0.00441 1.91303 A5 1.91728 -0.00061 0.00000 -0.00409 -0.00410 1.91318 A6 1.91483 -0.00068 0.00000 -0.00365 -0.00367 1.91116 A7 2.03426 0.00317 0.00000 0.01242 0.01242 2.04668 A8 2.20143 0.00096 0.00000 0.00292 0.00293 2.20436 A9 1.98442 -0.00052 0.00000 -0.00128 -0.00128 1.98314 A10 2.09733 -0.00044 0.00000 -0.00164 -0.00164 2.09569 A11 2.09118 0.00020 0.00000 0.00134 0.00134 2.09252 A12 2.10792 0.00017 0.00000 0.00064 0.00064 2.10856 A13 2.08408 -0.00037 0.00000 -0.00198 -0.00198 2.08210 A14 2.08973 0.00010 0.00000 -0.00024 -0.00024 2.08949 A15 2.07662 0.00032 0.00000 0.00184 0.00184 2.07846 A16 2.11683 -0.00043 0.00000 -0.00161 -0.00161 2.11522 A17 2.10075 0.00020 0.00000 0.00055 0.00055 2.10130 A18 2.06921 -0.00011 0.00000 -0.00055 -0.00055 2.06866 A19 2.11322 -0.00009 0.00000 0.00000 0.00000 2.11322 A20 2.09319 0.00017 0.00000 0.00041 0.00041 2.09360 A21 2.12486 0.00004 0.00000 0.00080 0.00080 2.12566 A22 2.06514 -0.00021 0.00000 -0.00121 -0.00121 2.06392 A23 2.09419 -0.00024 0.00000 -0.00042 -0.00042 2.09377 A24 2.09176 0.00014 0.00000 -0.00019 -0.00019 2.09158 A25 2.09723 0.00010 0.00000 0.00061 0.00061 2.09784 A26 1.87024 0.00095 -0.00001 0.00742 0.00741 1.87765 A27 2.13760 -0.00003 0.00000 0.00062 0.00062 2.13821 A28 2.03159 -0.00111 0.00000 -0.00715 -0.00715 2.02445 A29 2.11388 0.00114 0.00000 0.00654 0.00655 2.12043 A30 2.06024 0.00411 -0.00001 0.01765 0.01764 2.07788 A31 2.06374 -0.00122 0.00000 -0.00439 -0.00440 2.05934 A32 2.14492 0.00152 0.00000 0.00628 0.00627 2.15119 A33 2.07404 -0.00031 0.00000 -0.00198 -0.00198 2.07206 A34 2.10046 0.00029 0.00000 0.00149 0.00149 2.10194 A35 2.06813 -0.00021 0.00000 -0.00118 -0.00118 2.06695 A36 2.11446 -0.00008 0.00000 -0.00031 -0.00031 2.11415 A37 2.11652 -0.00007 0.00000 -0.00029 -0.00029 2.11623 A38 2.08470 0.00000 0.00000 0.00017 0.00017 2.08487 A39 2.08193 0.00006 0.00000 0.00012 0.00012 2.08205 A40 2.05916 0.00004 0.00000 -0.00015 -0.00015 2.05902 A41 2.11030 -0.00005 0.00000 -0.00009 -0.00010 2.11020 A42 2.11324 0.00002 0.00000 0.00018 0.00018 2.11342 A43 2.11752 -0.00012 0.00000 -0.00034 -0.00034 2.11718 A44 2.08253 0.00009 0.00000 0.00017 0.00017 2.08270 A45 2.08311 0.00004 0.00000 0.00015 0.00015 2.08326 A46 2.09815 0.00017 0.00000 0.00117 0.00116 2.09931 A47 2.08509 0.00026 0.00000 0.00142 0.00142 2.08651 A48 2.09950 -0.00044 0.00000 -0.00265 -0.00265 2.09685 A49 1.93842 0.00003 0.00000 -0.00039 -0.00039 1.93804 A50 1.94204 -0.00007 0.00000 0.00005 0.00004 1.94208 A51 1.94218 -0.00001 0.00000 0.00045 0.00045 1.94263 A52 1.87550 -0.00002 0.00000 -0.00064 -0.00064 1.87486 A53 1.87664 -0.00002 0.00000 -0.00044 -0.00044 1.87620 A54 1.88615 0.00010 0.00000 0.00096 0.00096 1.88711 D1 3.13865 -0.00001 0.00000 -0.00178 -0.00177 3.13688 D2 -1.06498 -0.00020 0.00000 -0.00303 -0.00304 -1.06801 D3 1.05953 0.00013 0.00000 -0.00085 -0.00084 1.05870 D4 0.00393 0.00001 0.00000 0.00068 0.00068 0.00461 D5 -3.13633 0.00002 0.00000 0.00088 0.00088 -3.13545 D6 -3.14099 0.00002 0.00000 0.00102 0.00102 -3.13997 D7 -0.00077 0.00000 0.00000 0.00010 0.00010 -0.00067 D8 -0.00080 0.00001 0.00000 0.00081 0.00081 0.00000 D9 3.13941 0.00000 0.00000 -0.00011 -0.00011 3.13930 D10 3.14105 -0.00001 0.00000 -0.00070 -0.00070 3.14035 D11 -0.00079 0.00000 0.00000 0.00025 0.00025 -0.00054 D12 0.00070 -0.00001 0.00000 -0.00051 -0.00051 0.00019 D13 -3.14114 0.00001 0.00000 0.00043 0.00043 -3.14071 D14 -0.00007 -0.00001 0.00000 -0.00068 -0.00068 -0.00075 D15 3.13787 -0.00005 0.00000 -0.00286 -0.00286 3.13500 D16 -3.14031 0.00000 0.00000 0.00022 0.00022 -3.14008 D17 -0.00237 -0.00004 0.00000 -0.00196 -0.00196 -0.00433 D18 0.00106 0.00000 0.00000 0.00026 0.00025 0.00132 D19 -3.14098 -0.00002 0.00000 -0.00086 -0.00086 3.14135 D20 -3.13679 0.00004 0.00000 0.00248 0.00248 -3.13431 D21 0.00435 0.00002 0.00000 0.00137 0.00137 0.00572 D22 -3.11221 0.00001 0.00000 0.00171 0.00171 -3.11050 D23 0.01336 0.00005 0.00000 0.00285 0.00284 0.01620 D24 0.02567 -0.00003 0.00000 -0.00050 -0.00051 0.02517 D25 -3.13195 0.00001 0.00000 0.00063 0.00063 -3.13132 D26 -0.00117 0.00000 0.00000 0.00004 0.00004 -0.00113 D27 3.14070 -0.00001 0.00000 -0.00062 -0.00062 3.14008 D28 3.14088 0.00002 0.00000 0.00118 0.00118 -3.14112 D29 -0.00043 0.00001 0.00000 0.00052 0.00052 0.00009 D30 0.00029 0.00000 0.00000 0.00009 0.00009 0.00038 D31 -3.14106 -0.00002 0.00000 -0.00087 -0.00086 3.14126 D32 -3.14157 0.00001 0.00000 0.00072 0.00072 -3.14085 D33 0.00027 0.00000 0.00000 -0.00023 -0.00023 0.00004 D34 0.00167 0.00001 0.00000 0.00026 0.00026 0.00194 D35 -3.14017 0.00002 0.00000 0.00121 0.00121 -3.13895 D36 -3.11489 0.00047 0.00001 0.01338 0.01339 -3.10150 D37 0.04347 0.00044 0.00001 0.01232 0.01232 0.05579 D38 -2.44832 0.00012 0.00002 0.00402 0.00403 -2.44428 D39 0.72705 0.00024 0.00003 0.00761 0.00764 0.73469 D40 3.13713 -0.00003 0.00000 -0.00058 -0.00059 3.13654 D41 0.01285 0.00001 0.00001 0.00007 0.00007 0.01291 D42 -0.03684 -0.00010 -0.00001 -0.00385 -0.00386 -0.04069 D43 3.12206 -0.00006 0.00000 -0.00321 -0.00320 3.11886 D44 3.13065 -0.00004 0.00000 0.00005 0.00003 3.13068 D45 0.02105 0.00004 0.00000 0.00254 0.00253 0.02358 D46 0.02302 0.00009 0.00000 0.00370 0.00370 0.02672 D47 -3.08658 0.00017 0.00001 0.00619 0.00620 -3.08037 D48 0.02904 0.00004 0.00000 0.00130 0.00131 0.03035 D49 -3.12200 0.00004 0.00000 0.00135 0.00135 -3.12064 D50 -3.13032 0.00000 0.00000 0.00063 0.00063 -3.12970 D51 0.00182 0.00000 0.00000 0.00068 0.00067 0.00250 D52 -0.00659 0.00004 0.00000 0.00147 0.00147 -0.00511 D53 3.10172 -0.00002 0.00000 -0.00047 -0.00047 3.10125 D54 -3.13875 0.00004 0.00000 0.00142 0.00143 -3.13732 D55 -0.03044 -0.00001 0.00000 -0.00052 -0.00052 -0.03096 D56 -0.00741 -0.00004 0.00000 -0.00160 -0.00160 -0.00901 D57 3.12642 -0.00010 0.00000 -0.00443 -0.00443 3.12199 D58 -3.11566 0.00001 0.00000 0.00035 0.00036 -3.11530 D59 0.01818 -0.00005 0.00000 -0.00248 -0.00248 0.01570 D60 -1.49518 0.00005 0.00000 0.00220 0.00221 -1.49297 D61 0.59336 -0.00001 0.00000 0.00117 0.00117 0.59453 D62 2.69793 0.00006 0.00000 0.00273 0.00273 2.70066 D63 1.61209 -0.00001 0.00000 0.00020 0.00019 1.61229 D64 -2.58255 -0.00006 0.00000 -0.00084 -0.00084 -2.58340 D65 -0.47799 0.00001 -0.00001 0.00072 0.00072 -0.47727 D66 -0.00099 -0.00002 0.00000 -0.00101 -0.00101 -0.00201 D67 3.10834 -0.00009 0.00000 -0.00345 -0.00345 3.10488 D68 -3.13483 0.00004 0.00000 0.00182 0.00182 -3.13301 D69 -0.02550 -0.00003 0.00000 -0.00061 -0.00062 -0.02612 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.111726 0.001800 NO RMS Displacement 0.031193 0.001200 NO Predicted change in Energy=-1.156831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017656 0.023295 0.027529 2 8 0 0.000175 0.003375 1.439431 3 6 0 1.224585 0.000015 2.051061 4 6 0 2.456280 0.019443 1.419428 5 6 0 3.633997 0.011033 2.182739 6 6 0 3.555400 -0.015991 3.575312 7 6 0 2.319840 -0.036160 4.209117 8 6 0 1.153077 -0.028095 3.454895 9 8 0 -0.052215 -0.048024 4.066723 10 1 0 -0.732819 -0.040634 3.374229 11 1 0 2.232393 -0.058703 5.289819 12 1 0 4.477494 -0.022297 4.146032 13 6 0 4.929887 0.023484 1.494872 14 7 0 6.037966 -0.016527 2.121598 15 6 0 7.240785 0.048339 1.390001 16 6 0 8.299725 -0.770099 1.794366 17 6 0 9.504419 -0.751300 1.106942 18 6 0 9.706392 0.105348 0.020959 19 6 0 8.655313 0.940493 -0.357938 20 6 0 7.437445 0.918883 0.312853 21 1 0 6.643430 1.601274 0.023793 22 1 0 8.794634 1.628892 -1.188174 23 6 0 11.035848 0.156519 -0.688144 24 1 0 11.722681 0.848170 -0.187133 25 1 0 11.515085 -0.826576 -0.704320 26 1 0 10.922276 0.496643 -1.721287 27 1 0 10.310763 -1.408668 1.423144 28 1 0 8.148776 -1.428156 2.644085 29 1 0 4.892066 0.055052 0.395534 30 1 0 2.525444 0.039073 0.336362 31 1 0 -1.067124 0.017972 -0.265528 32 1 0 0.466968 0.928315 -0.356663 33 1 0 0.483187 -0.861796 -0.381600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412155 0.000000 3 C 2.374529 1.368680 0.000000 4 C 2.838620 2.456240 1.384345 0.000000 5 C 4.240242 3.709074 2.413032 1.403471 0.000000 6 C 5.035379 4.147528 2.785012 2.420156 1.395051 7 C 4.790940 3.612973 2.420350 2.793577 2.415666 8 C 3.622167 2.322126 1.405935 2.417379 2.788346 9 O 4.039971 2.628317 2.386508 3.647639 4.140174 10 H 3.422856 2.069459 2.363018 3.741017 4.526742 11 H 5.723735 4.451083 3.392444 3.877648 3.409296 12 H 6.096763 5.231896 3.869214 3.394321 2.137081 13 C 5.160551 4.930065 3.746887 2.474761 1.467191 14 N 6.407595 6.076239 4.813926 3.650042 2.404905 15 C 7.385251 7.240919 6.052603 4.784683 3.693068 16 C 8.539908 8.343068 7.121557 5.908452 4.746580 17 C 9.614314 9.539955 8.367286 7.097038 6.016672 18 C 9.724397 9.809848 8.722010 7.384255 6.446408 19 C 8.729847 8.889327 7.867877 6.514243 5.703731 20 C 7.514121 7.577620 6.516541 5.181264 4.334384 21 H 6.845444 6.977833 6.003143 4.688519 4.030708 22 H 9.039488 9.321434 8.393541 7.040216 6.372810 23 C 11.077450 11.239934 10.187670 8.835703 7.940438 24 H 11.771237 11.864929 10.767493 9.441081 8.470178 25 H 11.587149 11.742132 10.685026 9.342805 8.434943 26 H 11.088938 11.380938 10.417411 9.042395 8.282286 27 H 10.520195 10.406842 9.216143 7.983258 6.868169 28 H 8.697338 8.360632 7.094770 5.999986 4.761022 29 H 4.923597 5.002299 4.024204 2.642476 2.186042 30 H 2.561833 2.755906 2.152662 1.085450 2.153784 31 H 1.089630 2.011523 3.258656 3.905567 5.300433 32 H 1.096141 2.073491 2.689398 2.817430 4.161735 33 H 1.096183 2.073156 2.685188 2.813074 4.155150 6 7 8 9 10 6 C 0.000000 7 C 1.388785 0.000000 8 C 2.405369 1.389335 0.000000 9 O 3.641071 2.376355 1.351836 0.000000 10 H 4.293002 3.164773 1.887663 0.970992 0.000000 11 H 2.166035 1.084468 2.129038 2.591430 3.530197 12 H 1.084444 2.158620 3.395504 4.530476 5.267198 13 C 2.493794 3.766037 4.255425 5.607217 5.966770 14 N 2.876877 4.264104 5.063591 6.393341 6.885725 15 C 4.285066 5.671883 6.428827 7.769298 8.217265 16 C 5.123384 6.490663 7.374449 8.685615 9.198638 17 C 6.482620 7.858313 8.705217 10.029165 10.509361 18 C 7.105129 8.492458 9.217859 10.565138 10.965531 19 C 6.511100 7.870835 8.471091 9.817119 10.150305 20 C 5.156346 6.502527 7.089603 8.433354 8.777580 21 H 4.976421 6.236310 6.676172 7.993568 8.266216 22 H 7.269526 8.592212 9.093794 10.425580 10.694634 23 C 8.611848 9.999455 10.717650 12.066307 12.451638 24 H 9.033673 10.417412 11.213774 12.551758 12.985097 25 H 9.073527 10.455580 11.194099 12.536803 12.933037 26 H 9.087773 10.462097 11.068218 12.419226 12.731622 27 H 7.225393 8.573230 9.481413 10.781056 11.297741 28 H 4.894946 6.193825 7.180347 8.437115 9.018928 29 H 3.450031 4.600879 4.831836 6.159072 6.365620 30 H 3.399211 3.878938 3.407807 4.535141 4.455476 31 H 6.010069 5.612210 4.332778 4.450033 3.655547 32 H 5.088276 5.020926 3.989165 4.559510 4.037066 33 H 5.080456 5.012949 3.982776 4.553730 4.032273 11 12 13 14 15 11 H 0.000000 12 H 2.519931 0.000000 13 C 4.656700 2.689871 0.000000 14 N 4.951949 2.556060 1.273666 0.000000 15 C 6.348546 3.903393 2.313410 1.409331 0.000000 16 C 7.038238 4.549614 3.474950 2.406346 1.398107 17 C 8.417750 5.919247 4.655869 3.685880 2.417350 18 C 9.145954 6.661374 4.999412 4.229052 2.820770 19 C 8.611007 6.218269 4.260587 3.730212 2.419115 20 C 7.267629 4.933598 2.913203 2.470848 1.398846 21 H 7.067093 4.931543 2.754945 2.717472 2.152897 22 H 9.374187 7.058178 4.971150 4.610988 3.399938 23 C 10.643458 8.149432 6.485832 5.736150 4.328151 24 H 10.994771 8.486858 7.046367 6.196283 4.818140 25 H 11.076449 8.584898 6.994561 6.216174 4.839556 26 H 11.179360 8.730976 6.817351 6.235991 4.840916 27 H 9.057243 6.585072 5.568665 4.547822 3.398342 28 H 6.624115 4.208396 3.713380 2.592529 2.139442 29 H 5.571430 3.774134 1.100441 2.073043 2.550587 30 H 4.963081 4.281104 2.669033 3.940554 4.831634 31 H 6.461778 7.085638 6.250054 7.495456 8.471308 32 H 5.997807 6.104281 4.915745 6.170132 7.050518 33 H 5.989130 6.095794 4.906935 6.151102 7.045002 16 17 18 19 20 16 C 0.000000 17 C 1.387153 0.000000 18 C 2.426951 1.397855 0.000000 19 C 2.772179 2.393536 1.394919 0.000000 20 C 2.406464 2.773530 2.427996 1.390550 0.000000 21 H 3.391409 3.859155 3.408745 2.151749 1.086128 22 H 3.859487 3.381814 2.148137 1.087472 2.144564 23 C 3.808917 2.528190 1.507614 2.527964 3.812047 24 H 4.273378 3.025495 2.158821 3.073508 4.314886 25 H 4.072489 2.707234 2.160066 3.379469 4.550651 26 H 4.565329 3.400965 2.160302 2.682321 4.057100 27 H 2.142394 1.087340 2.150263 3.381024 3.860854 28 H 1.085287 2.158405 3.414469 3.857359 3.383671 29 H 3.774883 4.736043 4.829138 3.938749 2.689236 30 H 6.010229 7.065732 7.188177 6.234573 4.990227 31 H 9.622997 10.687982 10.777679 9.766542 8.571689 32 H 8.298411 9.307994 9.283686 8.188354 7.002563 33 H 8.114278 9.143883 9.282507 8.368539 7.212128 21 22 23 24 25 21 H 0.000000 22 H 2.469272 0.000000 23 C 4.678409 2.727811 0.000000 24 H 5.139110 3.191406 1.095962 0.000000 25 H 5.491597 3.696525 1.093803 1.765036 0.000000 26 H 4.751215 2.468412 1.093603 1.765743 1.771032 27 H 4.946440 4.283036 2.726370 3.111241 2.513031 28 H 4.278954 4.944582 4.685097 5.096102 4.785996 29 H 2.365643 4.496125 6.239448 6.901147 6.771361 30 H 4.415425 6.644884 8.572654 9.247586 9.090986 31 H 7.876750 10.034969 12.111141 12.816961 12.618153 32 H 6.224653 8.398347 10.602207 11.257275 11.192024 33 H 6.646777 8.714026 10.606112 11.370490 11.036674 26 27 28 29 30 26 H 0.000000 27 H 3.727144 0.000000 28 H 5.518481 2.482996 0.000000 29 H 6.406197 5.706201 4.226351 0.000000 30 H 8.657371 7.993012 6.253016 2.367416 0.000000 31 H 12.086938 11.590652 9.771895 5.995859 3.642699 32 H 10.552820 10.272755 8.577157 4.572733 2.346989 33 H 10.612008 10.006869 8.260556 4.569766 2.344750 31 32 33 31 H 0.000000 32 H 1.786188 0.000000 33 H 1.786316 1.790358 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.260971 2.647512 0.399988 2 8 0 4.586334 1.288592 0.195886 3 6 0 3.546935 0.407627 0.066136 4 6 0 2.198686 0.718577 0.110248 5 6 0 1.241425 -0.297133 -0.037114 6 6 0 1.655711 -1.615460 -0.228285 7 6 0 3.008243 -1.927677 -0.271894 8 6 0 3.957086 -0.923361 -0.125954 9 8 0 5.274923 -1.221796 -0.167224 10 1 0 5.767128 -0.393801 -0.044816 11 1 0 3.355425 -2.944640 -0.417915 12 1 0 0.899691 -2.384904 -0.339681 13 6 0 -0.182673 0.051056 0.020869 14 7 0 -1.105204 -0.822216 -0.071640 15 6 0 -2.450126 -0.401331 -0.055711 16 6 0 -3.371399 -1.174929 0.656684 17 6 0 -4.706980 -0.804173 0.711040 18 6 0 -5.174607 0.324195 0.031254 19 6 0 -4.254943 1.074205 -0.701891 20 6 0 -2.910589 0.722093 -0.750451 21 1 0 -2.217033 1.299651 -1.354671 22 1 0 -4.598131 1.945857 -1.254195 23 6 0 -6.636790 0.690840 0.053381 24 1 0 -7.188240 0.156879 -0.728872 25 1 0 -7.096114 0.432995 1.011997 26 1 0 -6.780499 1.761711 -0.115592 27 1 0 -5.406155 -1.406663 1.285904 28 1 0 -3.012498 -2.057556 1.176306 29 1 0 -0.412940 1.117487 0.164649 30 1 0 1.868695 1.741740 0.260060 31 1 0 5.208016 3.180006 0.482744 32 1 0 3.688906 3.043819 -0.446893 33 1 0 3.684427 2.776320 1.323363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844581 0.1414032 0.1299764 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1163.4513285882 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.66D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/200911/Gau-4409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000332 0.000784 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.476031585 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306945 -0.000012573 0.000787512 2 8 -0.000007902 0.000024277 -0.000084170 3 6 -0.000097392 0.000032727 -0.000528897 4 6 -0.000092177 -0.000018117 -0.000338773 5 6 -0.000059626 -0.000159959 -0.000136197 6 6 0.000350728 -0.000029561 0.000137005 7 6 -0.000006571 -0.000007423 0.000164871 8 6 -0.000440849 -0.000057917 0.000183634 9 8 -0.000081855 0.000012914 0.000793818 10 1 -0.000095298 -0.000005120 -0.000423173 11 1 -0.000007533 0.000007546 0.000175024 12 1 0.000091498 0.000008032 0.000167399 13 6 0.000032675 0.000232657 -0.000349081 14 7 0.001727681 0.000195501 0.000230764 15 6 -0.001206084 -0.000057299 0.000470244 16 6 0.000065348 -0.000336146 0.000288685 17 6 0.000285779 -0.000269252 0.000179026 18 6 0.000443022 -0.000036186 -0.000355915 19 6 0.000133859 0.000295019 -0.000114244 20 6 -0.000848521 -0.000051078 0.000125511 21 1 -0.000291274 0.000045610 -0.000167936 22 1 -0.000067889 0.000065709 -0.000103553 23 6 -0.000009942 0.000037052 0.000037436 24 1 0.000022493 -0.000001069 -0.000006225 25 1 -0.000034591 -0.000020364 0.000012789 26 1 -0.000040851 0.000002467 0.000024790 27 1 0.000064619 -0.000088943 0.000078798 28 1 -0.000031523 -0.000100915 0.000143232 29 1 -0.000109865 0.000259265 -0.000596656 30 1 -0.000168180 0.000014644 -0.000380113 31 1 -0.000055867 -0.000017180 -0.000038749 32 1 0.000137021 0.000040730 -0.000181266 33 1 0.000092123 -0.000005049 -0.000195586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727681 RMS 0.000315956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641607 RMS 0.000296625 Search for a local minimum. Step number 3 out of a maximum of 167 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= -7.95D-05 DEPred=-1.16D-04 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 5.4398D-01 1.1861D-01 Trust test= 6.87D-01 RLast= 3.95D-02 DXMaxT set to 3.23D-01 ITU= 1 1 0 Eigenvalues --- 0.00678 0.01281 0.01335 0.01502 0.01549 Eigenvalues --- 0.01804 0.01939 0.01977 0.01989 0.02023 Eigenvalues --- 0.02058 0.02069 0.02088 0.02093 0.02100 Eigenvalues --- 0.02114 0.02117 0.02123 0.02126 0.02133 Eigenvalues --- 0.02136 0.02146 0.02165 0.02170 0.02184 Eigenvalues --- 0.03357 0.07107 0.07179 0.10152 0.10610 Eigenvalues --- 0.14652 0.15991 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16176 Eigenvalues --- 0.21944 0.22018 0.22379 0.22979 0.23502 Eigenvalues --- 0.23801 0.24097 0.24728 0.24983 0.24985 Eigenvalues --- 0.25000 0.25000 0.25041 0.28878 0.31700 Eigenvalues --- 0.33641 0.34163 0.34231 0.34281 0.34367 Eigenvalues --- 0.34381 0.34901 0.34906 0.34929 0.35058 Eigenvalues --- 0.35136 0.35204 0.35239 0.35397 0.36144 Eigenvalues --- 0.39552 0.41406 0.41639 0.41779 0.42173 Eigenvalues --- 0.44795 0.45134 0.45305 0.45593 0.45854 Eigenvalues --- 0.46275 0.46557 0.47619 0.48043 0.51254 Eigenvalues --- 0.51929 0.52709 0.69729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.38322438D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76904 0.23096 Iteration 1 RMS(Cart)= 0.02043242 RMS(Int)= 0.00012110 Iteration 2 RMS(Cart)= 0.00021040 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66859 -0.00037 0.00126 -0.00274 -0.00148 2.66710 R2 2.05910 0.00006 -0.00003 0.00019 0.00016 2.05926 R3 2.07141 0.00016 -0.00025 0.00077 0.00052 2.07193 R4 2.07148 0.00012 -0.00027 0.00074 0.00047 2.07195 R5 2.58643 -0.00055 0.00053 -0.00168 -0.00115 2.58528 R6 2.61603 0.00005 -0.00041 0.00087 0.00046 2.61649 R7 2.65683 0.00066 -0.00071 0.00244 0.00172 2.65856 R8 2.65218 0.00027 0.00004 0.00044 0.00048 2.65265 R9 2.05120 0.00037 0.00008 0.00068 0.00076 2.05196 R10 2.63626 0.00054 0.00042 0.00024 0.00067 2.63693 R11 2.77259 0.00016 -0.00091 0.00189 0.00097 2.77356 R12 2.62442 0.00047 -0.00028 0.00131 0.00103 2.62545 R13 2.04930 0.00016 -0.00008 0.00051 0.00044 2.04974 R14 2.62546 0.00038 -0.00004 0.00076 0.00072 2.62618 R15 2.04935 0.00017 0.00005 0.00031 0.00036 2.04971 R16 2.55460 0.00033 0.00101 -0.00116 -0.00015 2.55445 R17 1.83491 0.00037 0.00056 -0.00036 0.00020 1.83511 R18 2.40688 0.00062 0.00107 -0.00099 0.00008 2.40696 R19 2.07953 0.00061 -0.00037 0.00206 0.00169 2.08123 R20 2.66325 -0.00164 -0.00002 -0.00281 -0.00283 2.66042 R21 2.64204 0.00055 0.00000 0.00097 0.00097 2.64301 R22 2.64344 -0.00007 -0.00025 0.00036 0.00011 2.64354 R23 2.62134 0.00036 0.00010 0.00049 0.00058 2.62192 R24 2.05089 0.00018 -0.00002 0.00045 0.00043 2.05133 R25 2.64156 0.00059 -0.00003 0.00115 0.00112 2.64268 R26 2.05477 0.00012 0.00000 0.00029 0.00029 2.05506 R27 2.63601 0.00062 -0.00011 0.00130 0.00120 2.63721 R28 2.84898 -0.00009 0.00001 -0.00024 -0.00023 2.84875 R29 2.62776 0.00045 0.00006 0.00068 0.00074 2.62849 R30 2.05503 0.00011 -0.00003 0.00031 0.00029 2.05531 R31 2.05248 0.00029 0.00002 0.00061 0.00063 2.05311 R32 2.07107 0.00001 -0.00007 0.00015 0.00008 2.07115 R33 2.06699 0.00000 0.00002 -0.00003 -0.00001 2.06698 R34 2.06661 -0.00002 0.00002 -0.00008 -0.00006 2.06655 A1 1.85563 0.00000 -0.00049 0.00086 0.00037 1.85600 A2 1.93531 0.00014 -0.00117 0.00274 0.00157 1.93688 A3 1.93479 0.00018 -0.00115 0.00287 0.00172 1.93650 A4 1.91303 -0.00003 0.00102 -0.00182 -0.00080 1.91223 A5 1.91318 -0.00007 0.00095 -0.00194 -0.00100 1.91218 A6 1.91116 -0.00023 0.00085 -0.00269 -0.00184 1.90932 A7 2.04668 -0.00114 -0.00287 0.00151 -0.00136 2.04532 A8 2.20436 -0.00070 -0.00068 -0.00093 -0.00160 2.20275 A9 1.98314 0.00035 0.00030 0.00051 0.00080 1.98394 A10 2.09569 0.00036 0.00038 0.00042 0.00080 2.09649 A11 2.09252 -0.00016 -0.00031 -0.00008 -0.00039 2.09213 A12 2.10856 -0.00012 -0.00015 -0.00035 -0.00050 2.10806 A13 2.08210 0.00028 0.00046 0.00043 0.00089 2.08300 A14 2.08949 0.00006 0.00005 0.00010 0.00016 2.08965 A15 2.07846 -0.00006 -0.00042 0.00056 0.00013 2.07859 A16 2.11522 -0.00001 0.00037 -0.00066 -0.00029 2.11493 A17 2.10130 0.00000 -0.00013 0.00025 0.00013 2.10143 A18 2.06866 0.00010 0.00013 0.00024 0.00036 2.06903 A19 2.11322 -0.00010 0.00000 -0.00049 -0.00049 2.11273 A20 2.09360 0.00002 -0.00010 0.00030 0.00021 2.09381 A21 2.12566 -0.00001 -0.00019 0.00022 0.00003 2.12570 A22 2.06392 0.00000 0.00028 -0.00052 -0.00024 2.06368 A23 2.09377 -0.00028 0.00010 -0.00100 -0.00090 2.09286 A24 2.09158 0.00024 0.00004 0.00068 0.00073 2.09230 A25 2.09784 0.00004 -0.00014 0.00032 0.00018 2.09802 A26 1.87765 -0.00042 -0.00171 0.00089 -0.00082 1.87683 A27 2.13821 -0.00006 -0.00014 0.00001 -0.00014 2.13808 A28 2.02445 -0.00007 0.00165 -0.00323 -0.00158 2.02287 A29 2.12043 0.00013 -0.00151 0.00323 0.00172 2.12215 A30 2.07788 -0.00142 -0.00407 0.00267 -0.00140 2.07648 A31 2.05934 0.00032 0.00102 -0.00077 0.00025 2.05959 A32 2.15119 -0.00076 -0.00145 0.00024 -0.00121 2.14998 A33 2.07206 0.00044 0.00046 0.00058 0.00104 2.07310 A34 2.10194 -0.00016 -0.00034 0.00007 -0.00028 2.10166 A35 2.06695 0.00007 0.00027 -0.00024 0.00003 2.06698 A36 2.11415 0.00009 0.00007 0.00020 0.00027 2.11442 A37 2.11623 -0.00014 0.00007 -0.00047 -0.00041 2.11582 A38 2.08487 0.00001 -0.00004 -0.00003 -0.00007 2.08480 A39 2.08205 0.00012 -0.00003 0.00050 0.00047 2.08252 A40 2.05902 0.00006 0.00003 0.00026 0.00030 2.05932 A41 2.11020 -0.00004 0.00002 -0.00022 -0.00019 2.11001 A42 2.11342 -0.00002 -0.00004 -0.00006 -0.00010 2.11332 A43 2.11718 0.00003 0.00008 0.00000 0.00008 2.11725 A44 2.08270 0.00006 -0.00004 0.00038 0.00034 2.08304 A45 2.08326 -0.00009 -0.00003 -0.00036 -0.00040 2.08286 A46 2.09931 -0.00023 -0.00027 -0.00039 -0.00066 2.09866 A47 2.08651 0.00008 -0.00033 0.00088 0.00055 2.08706 A48 2.09685 0.00015 0.00061 -0.00048 0.00014 2.09698 A49 1.93804 0.00005 0.00009 0.00016 0.00025 1.93828 A50 1.94208 -0.00006 -0.00001 -0.00029 -0.00030 1.94178 A51 1.94263 -0.00006 -0.00010 -0.00015 -0.00026 1.94237 A52 1.87486 0.00001 0.00015 -0.00014 0.00001 1.87487 A53 1.87620 0.00001 0.00010 -0.00007 0.00004 1.87623 A54 1.88711 0.00004 -0.00022 0.00051 0.00029 1.88740 D1 3.13688 -0.00001 0.00041 -0.00053 -0.00012 3.13676 D2 -1.06801 0.00004 0.00070 -0.00071 0.00000 -1.06802 D3 1.05870 -0.00003 0.00019 -0.00028 -0.00009 1.05860 D4 0.00461 0.00000 -0.00016 0.00014 -0.00001 0.00460 D5 -3.13545 -0.00001 -0.00020 -0.00006 -0.00027 -3.13571 D6 -3.13997 -0.00002 -0.00024 -0.00047 -0.00070 -3.14067 D7 -0.00067 -0.00001 -0.00002 -0.00017 -0.00019 -0.00086 D8 0.00000 -0.00002 -0.00019 -0.00025 -0.00044 -0.00044 D9 3.13930 0.00000 0.00003 0.00005 0.00007 3.13937 D10 3.14035 0.00002 0.00016 0.00052 0.00068 3.14103 D11 -0.00054 0.00000 -0.00006 0.00024 0.00018 -0.00035 D12 0.00019 0.00001 0.00012 0.00033 0.00045 0.00063 D13 -3.14071 0.00000 -0.00010 0.00005 -0.00005 -3.14075 D14 -0.00075 0.00001 0.00016 0.00002 0.00018 -0.00057 D15 3.13500 0.00001 0.00066 -0.00078 -0.00012 3.13488 D16 -3.14008 -0.00001 -0.00005 -0.00027 -0.00032 -3.14041 D17 -0.00433 -0.00001 0.00045 -0.00108 -0.00062 -0.00495 D18 0.00132 0.00000 -0.00006 0.00014 0.00008 0.00139 D19 3.14135 0.00001 0.00020 -0.00007 0.00013 3.14147 D20 -3.13431 0.00000 -0.00057 0.00095 0.00038 -3.13393 D21 0.00572 0.00001 -0.00032 0.00075 0.00043 0.00615 D22 -3.11050 -0.00003 -0.00040 -0.00083 -0.00123 -3.11172 D23 0.01620 -0.00002 -0.00066 -0.00002 -0.00068 0.01552 D24 0.02517 -0.00002 0.00012 -0.00165 -0.00153 0.02363 D25 -3.13132 -0.00002 -0.00014 -0.00084 -0.00098 -3.13230 D26 -0.00113 0.00000 -0.00001 -0.00006 -0.00007 -0.00120 D27 3.14008 0.00001 0.00014 0.00003 0.00017 3.14025 D28 -3.14112 -0.00001 -0.00027 0.00015 -0.00012 -3.14124 D29 0.00009 0.00000 -0.00012 0.00024 0.00012 0.00021 D30 0.00038 -0.00001 -0.00002 -0.00017 -0.00019 0.00018 D31 3.14126 0.00001 0.00020 0.00010 0.00030 3.14157 D32 -3.14085 -0.00002 -0.00017 -0.00026 -0.00042 -3.14127 D33 0.00004 0.00000 0.00005 0.00002 0.00007 0.00012 D34 0.00194 0.00002 -0.00006 0.00085 0.00079 0.00272 D35 -3.13895 0.00000 -0.00028 0.00057 0.00029 -3.13866 D36 -3.10150 -0.00045 -0.00309 -0.00549 -0.00858 -3.11008 D37 0.05579 -0.00046 -0.00285 -0.00629 -0.00913 0.04666 D38 -2.44428 -0.00045 -0.00093 -0.02139 -0.02232 -2.46661 D39 0.73469 -0.00054 -0.00176 -0.02295 -0.02471 0.70998 D40 3.13654 0.00002 0.00014 0.00007 0.00021 3.13675 D41 0.01291 -0.00002 -0.00002 -0.00115 -0.00116 0.01175 D42 -0.04069 0.00008 0.00089 0.00155 0.00244 -0.03825 D43 3.11886 0.00003 0.00074 0.00033 0.00107 3.11993 D44 3.13068 -0.00001 -0.00001 -0.00062 -0.00063 3.13005 D45 0.02358 -0.00005 -0.00058 -0.00088 -0.00147 0.02211 D46 0.02672 -0.00010 -0.00085 -0.00216 -0.00302 0.02371 D47 -3.08037 -0.00013 -0.00143 -0.00242 -0.00386 -3.08423 D48 0.03035 -0.00003 -0.00030 -0.00057 -0.00087 0.02948 D49 -3.12064 -0.00004 -0.00031 -0.00065 -0.00096 -3.12161 D50 -3.12970 0.00001 -0.00014 0.00068 0.00054 -3.12916 D51 0.00250 0.00001 -0.00016 0.00060 0.00044 0.00294 D52 -0.00511 -0.00001 -0.00034 0.00012 -0.00022 -0.00533 D53 3.10125 0.00000 0.00011 -0.00012 -0.00002 3.10123 D54 -3.13732 -0.00001 -0.00033 0.00021 -0.00012 -3.13744 D55 -0.03096 0.00000 0.00012 -0.00004 0.00008 -0.03088 D56 -0.00901 -0.00001 0.00037 -0.00074 -0.00037 -0.00938 D57 3.12199 0.00006 0.00102 0.00041 0.00143 3.12342 D58 -3.11530 -0.00002 -0.00008 -0.00048 -0.00057 -3.11587 D59 0.01570 0.00005 0.00057 0.00066 0.00124 0.01693 D60 -1.49297 0.00000 -0.00051 0.00119 0.00068 -1.49229 D61 0.59453 0.00001 -0.00027 0.00093 0.00066 0.59519 D62 2.70066 -0.00001 -0.00063 0.00127 0.00064 2.70130 D63 1.61229 0.00001 -0.00004 0.00094 0.00090 1.61318 D64 -2.58340 0.00002 0.00019 0.00068 0.00087 -2.58253 D65 -0.47727 0.00000 -0.00017 0.00102 0.00086 -0.47641 D66 -0.00201 0.00006 0.00023 0.00179 0.00202 0.00001 D67 3.10488 0.00010 0.00080 0.00208 0.00287 3.10776 D68 -3.13301 0.00000 -0.00042 0.00063 0.00021 -3.13279 D69 -0.02612 0.00003 0.00014 0.00093 0.00107 -0.02505 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.065357 0.001800 NO RMS Displacement 0.020511 0.001200 NO Predicted change in Energy=-2.823581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011370 0.043416 0.027141 2 8 0 0.002190 0.009408 1.438037 3 6 0 1.225037 0.000312 2.051367 4 6 0 2.456978 0.026458 1.419925 5 6 0 3.634559 0.011681 2.183811 6 6 0 3.555539 -0.028627 3.576393 7 6 0 2.319398 -0.055846 4.209997 8 6 0 1.152284 -0.041521 3.455709 9 8 0 -0.053011 -0.067898 4.067108 10 1 0 -0.733021 -0.054755 3.373969 11 1 0 2.231726 -0.088557 5.290614 12 1 0 4.477453 -0.039547 4.147774 13 6 0 4.931304 0.031246 1.496622 14 7 0 6.039001 -0.012601 2.123849 15 6 0 7.240043 0.049130 1.391947 16 6 0 8.306531 -0.752744 1.811157 17 6 0 9.511194 -0.735498 1.123015 18 6 0 9.704521 0.103014 0.020667 19 6 0 8.644917 0.921065 -0.373790 20 6 0 7.426822 0.900035 0.297414 21 1 0 6.625029 1.567476 -0.005982 22 1 0 8.776776 1.594307 -1.217760 23 6 0 11.033150 0.153628 -0.689765 24 1 0 11.713899 0.860533 -0.201821 25 1 0 11.521219 -0.825238 -0.688157 26 1 0 10.915882 0.473894 -1.728792 27 1 0 10.323841 -1.379223 1.451442 28 1 0 8.161743 -1.395785 2.673640 29 1 0 4.892342 0.072315 0.396740 30 1 0 2.525685 0.056731 0.336672 31 1 0 -1.059915 0.040621 -0.269547 32 1 0 0.473952 0.952092 -0.348229 33 1 0 0.490817 -0.836932 -0.391130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411370 0.000000 3 C 2.372351 1.368069 0.000000 4 C 2.834234 2.454914 1.384587 0.000000 5 C 4.236158 3.708139 2.413186 1.403723 0.000000 6 C 5.032417 4.147325 2.785279 2.420790 1.395404 7 C 4.789428 3.613514 2.420840 2.794674 2.416535 8 C 3.621654 2.322996 1.406847 2.418938 2.789668 9 O 4.041714 2.630787 2.387734 3.649181 4.141414 10 H 3.425153 2.071831 2.363536 3.741788 4.527322 11 H 5.723028 4.452279 3.393235 3.878943 3.410310 12 H 6.093934 5.231926 3.869718 3.395266 2.137813 13 C 5.156506 4.929511 3.747681 2.475519 1.467705 14 N 6.403617 6.075682 4.814526 3.650742 2.405311 15 C 7.378734 7.238109 6.051240 4.783200 3.691607 16 C 8.544242 8.347586 7.125472 5.914177 4.748741 17 C 9.617010 9.543337 8.370403 7.101457 6.018172 18 C 9.716076 9.805760 8.719858 7.381779 6.444529 19 C 8.709898 8.877532 7.860266 6.504485 5.698420 20 C 7.492233 7.564351 6.507533 5.169383 4.327693 21 H 6.809233 6.955197 5.987370 4.666969 4.019776 22 H 9.010358 9.303683 8.381931 7.025338 6.365358 23 C 11.068312 11.235231 10.185106 8.832762 7.938308 24 H 11.755936 11.856545 10.762576 9.434846 8.466848 25 H 11.587357 11.743312 10.686341 9.345045 8.434929 26 H 11.075805 11.373356 10.412797 9.037017 8.278874 27 H 10.529441 10.414651 9.222323 7.991524 6.871496 28 H 8.710628 8.371356 7.103112 6.011565 4.766160 29 H 4.917707 5.000185 4.023941 2.641971 2.186165 30 H 2.555902 2.753774 2.152916 1.085853 2.154891 31 H 1.089714 2.011189 3.257188 3.901673 5.296970 32 H 1.096418 2.074116 2.688508 2.813461 4.157528 33 H 1.096429 2.073861 2.684371 2.809120 4.151335 6 7 8 9 10 6 C 0.000000 7 C 1.389331 0.000000 8 C 2.406318 1.389717 0.000000 9 O 3.641974 2.376739 1.351755 0.000000 10 H 4.293414 3.164839 1.887122 0.971096 0.000000 11 H 2.166709 1.084661 2.129387 2.591798 3.530495 12 H 1.084675 2.159012 3.396425 4.531270 5.267641 13 C 2.494346 3.767233 4.257265 5.608977 5.967948 14 N 2.877103 4.264895 5.065045 6.394679 6.886570 15 C 4.284089 5.671434 6.428696 7.769093 8.216383 16 C 5.119798 6.487362 7.375205 8.685636 9.200167 17 C 6.479857 7.855782 8.706000 10.029326 10.510668 18 C 7.104258 8.492099 9.217437 10.564673 10.964114 19 C 6.512114 7.872589 8.469426 9.815986 10.146115 20 C 5.157611 6.504444 7.087396 8.431808 8.772677 21 H 4.980233 6.240842 6.672564 7.991291 8.258123 22 H 7.271803 8.595422 9.091211 10.423909 10.688293 23 C 8.610922 9.999051 10.717021 12.065648 12.449905 24 H 9.034618 10.419238 11.213337 12.551728 12.982674 25 H 9.070448 10.452626 11.193777 12.535905 12.932939 26 H 9.086922 10.461805 11.066731 12.417834 12.728494 27 H 7.221456 8.569250 9.482826 10.781481 11.300642 28 H 4.888885 6.187797 7.181795 8.437252 9.022508 29 H 3.450713 4.601891 4.833041 6.160177 6.365905 30 H 3.400541 3.880448 3.409439 4.536668 4.456093 31 H 6.008199 5.612074 4.333370 4.453337 3.659394 32 H 5.085336 5.019864 3.989654 4.562156 4.040455 33 H 5.078102 5.012403 3.983514 4.556649 4.035536 11 12 13 14 15 11 H 0.000000 12 H 2.520272 0.000000 13 C 4.657945 2.690651 0.000000 14 N 4.952727 2.556449 1.273706 0.000000 15 C 6.348370 3.903121 2.311179 1.407833 0.000000 16 C 7.032142 4.542057 3.479329 2.405677 1.398620 17 C 8.412970 5.913719 4.658634 3.685156 2.417870 18 C 9.146130 6.661500 4.996718 4.227621 2.820809 19 C 8.615906 6.223751 4.252192 3.728369 2.419043 20 C 7.273128 4.940331 2.901811 2.468769 1.398903 21 H 7.077958 4.944522 2.736151 2.715926 2.153560 22 H 9.382358 7.067009 4.959706 4.609112 3.399955 23 C 10.643714 8.149618 6.482884 5.734595 4.328060 24 H 10.999055 8.490893 7.041023 6.194802 4.818076 25 H 11.071724 8.580104 6.995270 6.214698 4.839403 26 H 11.180473 8.732183 6.812812 6.234059 4.840582 27 H 9.049165 6.576108 5.574129 4.547487 3.399050 28 H 6.612299 4.193620 3.722570 2.592586 2.140104 29 H 5.572680 3.775567 1.101337 2.074835 2.550034 30 H 4.964783 4.282893 2.670794 3.942359 4.831028 31 H 6.462738 7.083896 6.246130 7.491714 8.464628 32 H 5.997439 6.101263 4.911152 6.165352 7.044397 33 H 5.989412 6.093500 4.902578 6.147112 7.036798 16 17 18 19 20 16 C 0.000000 17 C 1.387461 0.000000 18 C 2.427457 1.398445 0.000000 19 C 2.773109 2.394799 1.395551 0.000000 20 C 2.407692 2.775102 2.428938 1.390939 0.000000 21 H 3.393061 3.861123 3.410077 2.152458 1.086462 22 H 3.860585 3.383280 2.149038 1.087624 2.144794 23 C 3.809274 2.528451 1.507492 2.528331 3.812774 24 H 4.273744 3.025626 2.158920 3.074392 4.316227 25 H 4.072596 2.707138 2.159740 3.379573 4.551044 26 H 4.565587 3.401262 2.159990 2.682028 4.057172 27 H 2.142757 1.087493 2.151209 3.382541 3.862578 28 H 1.085515 2.159035 3.415380 3.858507 3.384870 29 H 3.786553 4.744873 4.826948 3.923762 2.668066 30 H 6.020593 7.074129 7.185936 6.220678 4.973314 31 H 9.627516 10.690646 10.768527 9.745245 8.548961 32 H 8.301729 9.310438 9.276875 8.171064 6.982977 33 H 8.120502 9.147138 9.270675 8.341475 7.183267 21 22 23 24 25 21 H 0.000000 22 H 2.469643 0.000000 23 C 4.679536 2.728655 0.000000 24 H 5.141470 3.193313 1.096003 0.000000 25 H 5.492096 3.696843 1.093797 1.765070 0.000000 26 H 4.751359 2.468249 1.093572 1.765775 1.771186 27 H 4.948568 4.284849 2.727181 3.111598 2.513662 28 H 4.280511 4.945898 4.685952 5.096768 4.786781 29 H 2.323768 4.473465 6.236716 6.892981 6.776770 30 H 4.382281 6.622427 8.569710 9.239012 9.096581 31 H 7.839586 10.003675 12.100891 12.800279 12.617839 32 H 6.191250 8.372897 10.594850 11.241273 11.194488 33 H 6.599854 8.674754 10.592978 11.352303 11.034407 26 27 28 29 30 26 H 0.000000 27 H 3.728062 0.000000 28 H 5.519274 2.483688 0.000000 29 H 6.400170 5.720186 4.246006 0.000000 30 H 8.650755 8.007241 6.271872 2.367471 0.000000 31 H 12.072151 11.600330 9.785938 5.989516 3.636521 32 H 10.543648 10.280766 8.587569 4.566307 2.341018 33 H 10.591958 10.018858 8.279387 4.562992 2.338593 31 32 33 31 H 0.000000 32 H 1.785978 0.000000 33 H 1.785959 1.789618 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.254188 2.648623 0.391804 2 8 0 4.583711 1.290475 0.194795 3 6 0 3.546378 0.407875 0.066070 4 6 0 2.197842 0.719307 0.105344 5 6 0 1.241007 -0.297307 -0.040941 6 6 0 1.655957 -1.616685 -0.225900 7 6 0 3.009102 -1.929352 -0.264340 8 6 0 3.958117 -0.924512 -0.119496 9 8 0 5.275943 -1.223234 -0.156093 10 1 0 5.767284 -0.394402 -0.035058 11 1 0 3.356675 -2.947054 -0.405639 12 1 0 0.900389 -2.386982 -0.336717 13 6 0 -0.183855 0.050737 0.011919 14 7 0 -1.105770 -0.823173 -0.081257 15 6 0 -2.449058 -0.402331 -0.059738 16 6 0 -3.374013 -1.192988 0.629795 17 6 0 -4.709757 -0.822237 0.687934 18 6 0 -5.173024 0.324315 0.034902 19 6 0 -4.248902 1.092324 -0.674832 20 6 0 -2.904200 0.740379 -0.726063 21 1 0 -2.206593 1.334248 -1.310069 22 1 0 -4.588222 1.979209 -1.205137 23 6 0 -6.634761 0.692050 0.059954 24 1 0 -7.183694 0.178578 -0.737695 25 1 0 -7.098197 0.410750 1.009950 26 1 0 -6.776267 1.766993 -0.082785 27 1 0 -5.412052 -1.438728 1.244136 28 1 0 -3.017956 -2.089459 1.127696 29 1 0 -0.413341 1.118750 0.152019 30 1 0 1.868051 1.743695 0.250062 31 1 0 5.199384 3.184459 0.475241 32 1 0 3.683370 3.041252 -0.457986 33 1 0 3.674207 2.781780 1.312698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837114 0.1415876 0.1299649 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1163.5255890216 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/200911/Gau-4409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002054 0.000082 -0.000035 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.476055749 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021926 0.000005441 -0.000120805 2 8 -0.000255375 -0.000004726 0.000065468 3 6 0.000354197 0.000013484 0.000178782 4 6 -0.000057464 0.000009492 -0.000078484 5 6 0.000200002 0.000062270 -0.000054289 6 6 0.000026606 -0.000033500 0.000120155 7 6 0.000009799 0.000000579 -0.000127227 8 6 0.000280762 0.000005503 -0.000363787 9 8 -0.000187115 -0.000005977 0.000503122 10 1 -0.000132289 0.000000644 -0.000295511 11 1 0.000027956 -0.000000753 0.000041917 12 1 -0.000035298 0.000003421 0.000029106 13 6 -0.000880708 0.000212212 -0.000401441 14 7 0.000761065 -0.000447367 0.000502377 15 6 -0.000251034 0.000240363 -0.000051821 16 6 -0.000008656 0.000004673 0.000100692 17 6 0.000045387 -0.000005587 -0.000067051 18 6 0.000018576 -0.000019697 0.000003094 19 6 -0.000039826 -0.000016644 -0.000021950 20 6 0.000096341 0.000005212 -0.000084065 21 1 0.000089905 0.000059306 0.000005811 22 1 0.000040470 -0.000004981 -0.000009188 23 6 0.000021270 0.000058370 0.000008905 24 1 -0.000008336 -0.000027852 0.000002097 25 1 -0.000020269 -0.000014712 0.000021877 26 1 -0.000016630 -0.000002144 -0.000013990 27 1 0.000012479 -0.000000700 -0.000013836 28 1 -0.000078699 0.000030483 -0.000002223 29 1 -0.000020913 -0.000134906 0.000040753 30 1 -0.000070517 0.000003338 -0.000029723 31 1 -0.000039824 -0.000002250 0.000007055 32 1 0.000057429 0.000004398 0.000057926 33 1 0.000038782 0.000002607 0.000046253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880708 RMS 0.000179187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775635 RMS 0.000108474 Search for a local minimum. Step number 4 out of a maximum of 167 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= -2.42D-05 DEPred=-2.82D-05 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 5.4398D-01 1.1197D-01 Trust test= 8.56D-01 RLast= 3.73D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00678 0.01280 0.01336 0.01487 0.01527 Eigenvalues --- 0.01806 0.01955 0.01977 0.01991 0.02024 Eigenvalues --- 0.02058 0.02071 0.02087 0.02095 0.02100 Eigenvalues --- 0.02115 0.02121 0.02125 0.02132 0.02136 Eigenvalues --- 0.02146 0.02153 0.02165 0.02179 0.02184 Eigenvalues --- 0.03722 0.07110 0.07180 0.10127 0.10600 Eigenvalues --- 0.14545 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16098 0.16327 Eigenvalues --- 0.21930 0.22026 0.22380 0.22985 0.23320 Eigenvalues --- 0.23537 0.24098 0.24706 0.24983 0.24996 Eigenvalues --- 0.25000 0.25001 0.25822 0.28922 0.31695 Eigenvalues --- 0.33735 0.34171 0.34267 0.34284 0.34367 Eigenvalues --- 0.34384 0.34894 0.34905 0.34928 0.35064 Eigenvalues --- 0.35144 0.35202 0.35241 0.35346 0.36954 Eigenvalues --- 0.40032 0.41428 0.41780 0.41790 0.42182 Eigenvalues --- 0.44698 0.45090 0.45317 0.45574 0.45854 Eigenvalues --- 0.46493 0.46753 0.47293 0.49761 0.50928 Eigenvalues --- 0.51810 0.51924 0.69971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.04776193D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84687 0.11192 0.04121 Iteration 1 RMS(Cart)= 0.00329484 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66710 0.00001 0.00045 -0.00045 0.00000 2.66710 R2 2.05926 0.00004 -0.00003 0.00013 0.00010 2.05936 R3 2.07193 0.00001 -0.00012 0.00016 0.00004 2.07197 R4 2.07195 0.00000 -0.00012 0.00014 0.00002 2.07197 R5 2.58528 0.00013 0.00027 -0.00011 0.00017 2.58544 R6 2.61649 -0.00010 -0.00014 -0.00005 -0.00019 2.61630 R7 2.65856 -0.00019 -0.00039 0.00009 -0.00030 2.65826 R8 2.65265 0.00004 -0.00007 0.00019 0.00012 2.65277 R9 2.05196 0.00003 -0.00010 0.00024 0.00013 2.05210 R10 2.63693 0.00010 -0.00003 0.00032 0.00029 2.63722 R11 2.77356 -0.00023 -0.00031 -0.00019 -0.00050 2.77306 R12 2.62545 -0.00006 -0.00021 0.00017 -0.00003 2.62542 R13 2.04974 -0.00002 -0.00008 0.00007 -0.00001 2.04973 R14 2.62618 -0.00002 -0.00012 0.00012 0.00000 2.62619 R15 2.04971 0.00004 -0.00005 0.00017 0.00013 2.04984 R16 2.55445 0.00038 0.00020 0.00047 0.00067 2.55512 R17 1.83511 0.00030 0.00007 0.00048 0.00055 1.83566 R18 2.40696 0.00078 0.00018 0.00084 0.00102 2.40798 R19 2.08123 -0.00004 -0.00033 0.00033 0.00000 2.08123 R20 2.66042 -0.00001 0.00043 -0.00070 -0.00027 2.66015 R21 2.64301 -0.00002 -0.00015 0.00019 0.00004 2.64305 R22 2.64354 0.00017 -0.00006 0.00036 0.00030 2.64384 R23 2.62192 0.00006 -0.00007 0.00022 0.00015 2.62207 R24 2.05133 -0.00001 -0.00007 0.00008 0.00001 2.05134 R25 2.64268 -0.00005 -0.00018 0.00017 0.00000 2.64267 R26 2.05506 0.00000 -0.00004 0.00008 0.00004 2.05510 R27 2.63721 -0.00001 -0.00020 0.00027 0.00007 2.63728 R28 2.84875 -0.00003 0.00004 -0.00013 -0.00010 2.84865 R29 2.62849 0.00003 -0.00010 0.00023 0.00013 2.62862 R30 2.05531 0.00001 -0.00005 0.00009 0.00004 2.05536 R31 2.05311 -0.00003 -0.00009 0.00008 -0.00002 2.05310 R32 2.07115 -0.00002 -0.00002 -0.00002 -0.00005 2.07110 R33 2.06698 0.00000 0.00001 0.00000 0.00001 2.06698 R34 2.06655 0.00001 0.00001 0.00002 0.00003 2.06658 A1 1.85600 0.00003 -0.00014 0.00037 0.00022 1.85622 A2 1.93688 -0.00009 -0.00045 -0.00001 -0.00046 1.93642 A3 1.93650 -0.00007 -0.00047 0.00008 -0.00039 1.93611 A4 1.91223 0.00007 0.00030 0.00018 0.00049 1.91271 A5 1.91218 0.00005 0.00032 0.00001 0.00033 1.91251 A6 1.90932 0.00002 0.00043 -0.00059 -0.00016 1.90916 A7 2.04532 -0.00035 -0.00030 -0.00122 -0.00153 2.04379 A8 2.20275 -0.00007 0.00012 -0.00056 -0.00043 2.20232 A9 1.98394 -0.00005 -0.00007 0.00003 -0.00004 1.98390 A10 2.09649 0.00012 -0.00005 0.00053 0.00047 2.09696 A11 2.09213 -0.00008 0.00000 -0.00033 -0.00033 2.09180 A12 2.10806 -0.00004 0.00005 -0.00036 -0.00031 2.10775 A13 2.08300 0.00011 -0.00005 0.00069 0.00064 2.08363 A14 2.08965 -0.00001 -0.00001 0.00008 0.00006 2.08971 A15 2.07859 0.00000 -0.00010 0.00004 -0.00005 2.07854 A16 2.11493 0.00000 0.00011 -0.00012 -0.00001 2.11492 A17 2.10143 -0.00004 -0.00004 -0.00005 -0.00009 2.10134 A18 2.06903 0.00006 -0.00003 0.00035 0.00032 2.06934 A19 2.11273 -0.00002 0.00008 -0.00030 -0.00023 2.11250 A20 2.09381 0.00002 -0.00005 0.00011 0.00006 2.09387 A21 2.12570 -0.00004 -0.00004 -0.00016 -0.00020 2.12549 A22 2.06368 0.00002 0.00009 0.00005 0.00014 2.06382 A23 2.09286 -0.00002 0.00016 -0.00034 -0.00018 2.09268 A24 2.09230 -0.00005 -0.00010 0.00004 -0.00006 2.09224 A25 2.09802 0.00006 -0.00005 0.00029 0.00024 2.09826 A26 1.87683 -0.00021 -0.00018 -0.00111 -0.00129 1.87553 A27 2.13808 -0.00016 0.00000 -0.00064 -0.00064 2.13743 A28 2.02287 0.00006 0.00054 -0.00035 0.00018 2.02305 A29 2.12215 0.00010 -0.00053 0.00095 0.00041 2.12256 A30 2.07648 0.00022 -0.00051 0.00076 0.00025 2.07673 A31 2.05959 -0.00040 0.00014 -0.00139 -0.00125 2.05834 A32 2.14998 0.00047 -0.00007 0.00140 0.00133 2.15131 A33 2.07310 -0.00007 -0.00008 -0.00001 -0.00009 2.07301 A34 2.10166 0.00005 -0.00002 0.00016 0.00014 2.10180 A35 2.06698 -0.00011 0.00004 -0.00057 -0.00052 2.06645 A36 2.11442 0.00006 -0.00003 0.00041 0.00038 2.11480 A37 2.11582 -0.00001 0.00007 -0.00017 -0.00009 2.11573 A38 2.08480 0.00002 0.00000 0.00011 0.00011 2.08492 A39 2.08252 -0.00001 -0.00008 0.00006 -0.00002 2.08250 A40 2.05932 0.00001 -0.00004 0.00008 0.00004 2.05935 A41 2.11001 -0.00002 0.00003 -0.00010 -0.00007 2.10994 A42 2.11332 0.00001 0.00001 0.00001 0.00002 2.11334 A43 2.11725 0.00002 0.00000 0.00008 0.00008 2.11733 A44 2.08304 -0.00005 -0.00006 -0.00017 -0.00023 2.08281 A45 2.08286 0.00003 0.00005 0.00009 0.00014 2.08300 A46 2.09866 -0.00001 0.00005 -0.00015 -0.00009 2.09856 A47 2.08706 0.00008 -0.00014 0.00052 0.00038 2.08744 A48 2.09698 -0.00007 0.00009 -0.00040 -0.00031 2.09667 A49 1.93828 0.00001 -0.00002 0.00011 0.00008 1.93837 A50 1.94178 -0.00005 0.00004 -0.00037 -0.00032 1.94146 A51 1.94237 -0.00001 0.00002 -0.00005 -0.00003 1.94234 A52 1.87487 0.00001 0.00003 -0.00003 -0.00001 1.87486 A53 1.87623 0.00002 0.00001 0.00018 0.00019 1.87642 A54 1.88740 0.00002 -0.00008 0.00019 0.00011 1.88750 D1 3.13676 0.00000 0.00009 0.00020 0.00029 3.13705 D2 -1.06802 0.00005 0.00013 0.00063 0.00076 -1.06726 D3 1.05860 -0.00004 0.00005 -0.00008 -0.00003 1.05858 D4 0.00460 0.00001 -0.00003 0.00050 0.00047 0.00507 D5 -3.13571 0.00002 0.00000 0.00079 0.00080 -3.13492 D6 -3.14067 0.00002 0.00007 0.00050 0.00057 -3.14011 D7 -0.00086 0.00001 0.00003 0.00015 0.00018 -0.00069 D8 -0.00044 0.00001 0.00003 0.00019 0.00022 -0.00022 D9 3.13937 0.00000 -0.00001 -0.00016 -0.00017 3.13921 D10 3.14103 -0.00001 -0.00008 -0.00036 -0.00043 3.14060 D11 -0.00035 -0.00001 -0.00004 -0.00032 -0.00035 -0.00071 D12 0.00063 0.00000 -0.00005 -0.00008 -0.00013 0.00051 D13 -3.14075 0.00000 -0.00001 -0.00004 -0.00005 -3.14080 D14 -0.00057 0.00000 0.00000 -0.00004 -0.00004 -0.00061 D15 3.13488 -0.00002 0.00014 -0.00087 -0.00074 3.13415 D16 -3.14041 0.00001 0.00004 0.00031 0.00035 -3.14006 D17 -0.00495 -0.00001 0.00018 -0.00053 -0.00035 -0.00531 D18 0.00139 -0.00001 -0.00002 -0.00022 -0.00025 0.00115 D19 3.14147 0.00000 0.00002 -0.00002 -0.00001 3.14147 D20 -3.13393 0.00001 -0.00016 0.00063 0.00047 -3.13346 D21 0.00615 0.00002 -0.00012 0.00083 0.00071 0.00686 D22 -3.11172 0.00006 0.00012 0.00264 0.00276 -3.10897 D23 0.01552 -0.00002 -0.00001 -0.00064 -0.00066 0.01487 D24 0.02363 0.00004 0.00026 0.00179 0.00205 0.02568 D25 -3.13230 -0.00004 0.00012 -0.00149 -0.00137 -3.13367 D26 -0.00120 0.00001 0.00001 0.00033 0.00034 -0.00086 D27 3.14025 0.00000 0.00000 0.00021 0.00021 3.14046 D28 -3.14124 0.00000 -0.00003 0.00013 0.00010 -3.14114 D29 0.00021 0.00000 -0.00004 0.00000 -0.00004 0.00017 D30 0.00018 0.00000 0.00003 -0.00018 -0.00015 0.00003 D31 3.14157 -0.00001 -0.00001 -0.00022 -0.00023 3.14134 D32 -3.14127 0.00000 0.00004 -0.00006 -0.00002 -3.14129 D33 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D34 0.00272 0.00001 -0.00013 0.00039 0.00026 0.00299 D35 -3.13866 0.00001 -0.00009 0.00044 0.00034 -3.13832 D36 -3.11008 0.00010 0.00076 0.00024 0.00101 -3.10908 D37 0.04666 0.00019 0.00089 0.00372 0.00461 0.05127 D38 -2.46661 0.00004 0.00325 -0.00297 0.00028 -2.46632 D39 0.70998 0.00006 0.00347 -0.00277 0.00070 0.71068 D40 3.13675 -0.00002 -0.00001 -0.00032 -0.00032 3.13643 D41 0.01175 0.00000 0.00018 -0.00013 0.00005 0.01180 D42 -0.03825 -0.00002 -0.00021 -0.00048 -0.00069 -0.03894 D43 3.11993 -0.00001 -0.00003 -0.00029 -0.00032 3.11961 D44 3.13005 0.00000 0.00009 0.00010 0.00019 3.13024 D45 0.02211 0.00002 0.00012 0.00086 0.00098 0.02309 D46 0.02371 0.00002 0.00031 0.00032 0.00063 0.02434 D47 -3.08423 0.00005 0.00034 0.00109 0.00142 -3.08281 D48 0.02948 0.00001 0.00008 0.00035 0.00043 0.02991 D49 -3.12161 0.00001 0.00009 0.00008 0.00018 -3.12143 D50 -3.12916 0.00000 -0.00011 0.00015 0.00004 -3.12912 D51 0.00294 -0.00001 -0.00010 -0.00012 -0.00022 0.00272 D52 -0.00533 0.00000 -0.00003 -0.00007 -0.00010 -0.00542 D53 3.10123 -0.00001 0.00002 -0.00038 -0.00036 3.10088 D54 -3.13744 0.00000 -0.00004 0.00020 0.00016 -3.13728 D55 -0.03088 0.00000 0.00001 -0.00011 -0.00010 -0.03098 D56 -0.00938 0.00000 0.00012 -0.00008 0.00004 -0.00934 D57 3.12342 -0.00001 -0.00004 -0.00034 -0.00038 3.12304 D58 -3.11587 0.00001 0.00007 0.00023 0.00030 -3.11557 D59 0.01693 -0.00001 -0.00009 -0.00003 -0.00012 0.01682 D60 -1.49229 0.00002 -0.00020 0.00054 0.00034 -1.49194 D61 0.59519 0.00000 -0.00015 0.00033 0.00018 0.59537 D62 2.70130 -0.00001 -0.00021 0.00028 0.00007 2.70137 D63 1.61318 0.00001 -0.00015 0.00022 0.00008 1.61326 D64 -2.58253 -0.00001 -0.00010 0.00001 -0.00009 -2.58262 D65 -0.47641 -0.00001 -0.00016 -0.00004 -0.00020 -0.47661 D66 0.00001 -0.00001 -0.00027 -0.00005 -0.00032 -0.00031 D67 3.10776 -0.00004 -0.00030 -0.00080 -0.00110 3.10666 D68 -3.13279 0.00000 -0.00011 0.00021 0.00011 -3.13269 D69 -0.02505 -0.00002 -0.00014 -0.00054 -0.00067 -0.02572 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.011616 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-2.986606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011275 0.040120 0.028663 2 8 0 0.001091 0.007850 1.439610 3 6 0 1.224431 0.000437 2.052177 4 6 0 2.455564 0.027277 1.419413 5 6 0 3.633804 0.013576 2.182422 6 6 0 3.555973 -0.026319 3.575236 7 6 0 2.320340 -0.053885 4.209777 8 6 0 1.152602 -0.040741 3.456428 9 8 0 -0.052642 -0.067735 4.068687 10 1 0 -0.732361 -0.055665 3.374834 11 1 0 2.233712 -0.086097 5.290561 12 1 0 4.478188 -0.036419 4.146138 13 6 0 4.929731 0.032911 1.494251 14 7 0 6.037998 -0.013015 2.121417 15 6 0 7.238989 0.049809 1.389802 16 6 0 8.303950 -0.754520 1.808265 17 6 0 9.509313 -0.737878 1.121174 18 6 0 9.705001 0.102857 0.020941 19 6 0 8.647116 0.923639 -0.372581 20 6 0 7.428306 0.903253 0.297483 21 1 0 6.628527 1.573623 -0.004737 22 1 0 8.781223 1.598788 -1.214702 23 6 0 11.034419 0.153055 -0.687934 24 1 0 11.715885 0.857528 -0.197535 25 1 0 11.520648 -0.826731 -0.687995 26 1 0 10.918719 0.475922 -1.726348 27 1 0 10.320671 -1.383622 1.448889 28 1 0 8.156867 -1.399110 2.669210 29 1 0 4.890034 0.072300 0.394333 30 1 0 2.522723 0.056901 0.335973 31 1 0 -1.059548 0.036513 -0.269165 32 1 0 0.474496 0.948481 -0.346946 33 1 0 0.492019 -0.840514 -0.387705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411370 0.000000 3 C 2.371318 1.368157 0.000000 4 C 2.831898 2.454633 1.384485 0.000000 5 C 4.233908 3.707884 2.412926 1.403787 0.000000 6 C 5.030690 4.147198 2.785051 2.421021 1.395557 7 C 4.788212 3.613385 2.420580 2.794817 2.416590 8 C 3.620873 2.322907 1.406690 2.419042 2.789696 9 O 4.041674 2.630712 2.387860 3.649490 4.141798 10 H 3.424324 2.070526 2.362542 3.740777 4.526592 11 H 5.722190 4.452330 3.393120 3.879156 3.410384 12 H 6.092187 5.231793 3.869492 3.395600 2.138146 13 C 5.153789 4.929006 3.747210 2.475305 1.467440 14 N 6.401261 6.075322 4.814083 3.650789 2.405115 15 C 7.376932 7.238191 6.051122 4.783569 3.691465 16 C 8.540574 8.345932 7.123836 5.913208 4.747656 17 C 9.614597 9.542736 8.369657 7.101393 6.017686 18 C 9.716482 9.807524 8.721037 7.383480 6.445107 19 C 8.712597 8.881242 7.863079 6.507690 5.699961 20 C 7.494307 7.567677 6.510153 5.172449 4.329292 21 H 6.814670 6.961372 5.992501 4.672581 4.023155 22 H 9.015733 9.309521 8.386437 7.030091 6.367831 23 C 11.069491 11.237520 10.186627 8.834788 7.938986 24 H 11.757789 11.859114 10.764126 9.437022 8.467378 25 H 11.586643 11.744081 10.686667 9.345922 8.434911 26 H 11.078572 11.377038 10.415496 9.040027 8.280232 27 H 10.525835 10.412973 9.220692 7.990708 6.870548 28 H 8.704161 8.367087 7.099165 6.008447 4.763481 29 H 4.915036 4.999852 4.023711 2.641867 2.186052 30 H 2.552620 2.753007 2.152697 1.085924 2.155400 31 H 1.089766 2.011390 3.256760 3.899666 5.295125 32 H 1.096438 2.073809 2.686444 2.809497 4.153670 33 H 1.096442 2.073599 2.682658 2.806109 4.147992 6 7 8 9 10 6 C 0.000000 7 C 1.389312 0.000000 8 C 2.406348 1.389719 0.000000 9 O 3.642432 2.377214 1.352111 0.000000 10 H 4.293114 3.164825 1.886787 0.971388 0.000000 11 H 2.166630 1.084728 2.129529 2.592436 3.531079 12 H 1.084672 2.158857 3.396357 4.531601 5.267362 13 C 2.494237 3.767033 4.257025 5.609090 5.966885 14 N 2.876493 4.264257 5.064594 6.394587 6.885537 15 C 4.283284 5.670636 6.428315 7.769049 8.215466 16 C 5.118179 6.485502 7.373445 8.684113 9.197687 17 C 6.478503 7.854212 8.704828 10.028356 10.508867 18 C 7.103538 8.491415 9.217739 10.565271 10.964135 19 C 6.512098 7.872843 8.471073 9.818018 10.147746 20 C 5.157784 6.504881 7.089043 8.433824 8.774173 21 H 4.981627 6.242707 6.676196 7.995302 8.261885 22 H 7.272394 8.596471 9.094139 10.427304 10.691554 23 C 8.610107 9.998278 10.717443 12.066363 12.450171 24 H 9.033225 10.417837 11.213442 12.552091 12.982856 25 H 9.069281 10.451370 11.193320 12.535675 12.932028 26 H 9.086753 10.461855 11.068205 12.419693 12.729977 27 H 7.219748 8.567146 9.480877 10.779635 11.297887 28 H 4.886069 6.184499 7.178064 8.433691 9.017823 29 H 3.450737 4.601832 4.832970 6.160400 6.364832 30 H 3.401081 3.880668 3.409399 4.536649 4.454538 31 H 6.007195 5.611839 4.333546 4.454401 3.659819 32 H 5.082248 5.017530 3.987988 4.561621 4.039363 33 H 5.075001 5.009829 3.981629 4.555576 4.033831 11 12 13 14 15 11 H 0.000000 12 H 2.519890 0.000000 13 C 4.657752 2.690949 0.000000 14 N 4.951909 2.555983 1.274246 0.000000 15 C 6.347218 3.902159 2.311680 1.407689 0.000000 16 C 7.030004 4.540680 3.479082 2.404670 1.398642 17 C 8.410884 5.912248 4.658957 3.684555 2.418054 18 C 9.144658 6.660047 4.997874 4.227570 2.820960 19 C 8.615248 6.222580 4.254105 3.728921 2.419173 20 C 7.272789 4.939467 2.903899 2.469665 1.399060 21 H 7.078789 4.944285 2.739829 2.717844 2.153929 22 H 9.382280 7.066019 4.962297 4.610085 3.400186 23 C 10.641994 8.147902 6.484102 5.734480 4.328156 24 H 10.996419 8.488280 7.042302 6.194658 4.818158 25 H 11.069727 8.578443 6.995811 6.214048 4.839233 26 H 11.179545 8.730924 6.814433 6.234245 4.840701 27 H 9.046597 6.574550 5.574124 4.546663 3.399262 28 H 6.609028 4.191769 3.720971 2.590549 2.139802 29 H 5.572628 3.775908 1.101339 2.075553 2.551285 30 H 4.965069 4.283680 2.671305 3.943331 4.832574 31 H 6.463060 7.082849 6.243485 7.489492 8.462745 32 H 5.995555 6.098146 4.906872 6.161968 7.041468 33 H 5.987098 6.090308 4.898767 6.143153 7.033762 16 17 18 19 20 16 C 0.000000 17 C 1.387542 0.000000 18 C 2.427462 1.398443 0.000000 19 C 2.773099 2.394855 1.395588 0.000000 20 C 2.407785 2.775314 2.429084 1.391006 0.000000 21 H 3.393268 3.861300 3.410059 2.152322 1.086453 22 H 3.860593 3.383259 2.148951 1.087648 2.144960 23 C 3.809221 2.528355 1.507440 2.528332 3.812858 24 H 4.273551 3.025437 2.158915 3.074468 4.316302 25 H 4.072306 2.706743 2.159467 3.379419 4.550964 26 H 4.565578 3.401194 2.159933 2.682036 4.057276 27 H 2.142915 1.087512 2.151210 3.382602 3.862811 28 H 1.085520 2.159340 3.415546 3.858497 3.384785 29 H 3.786510 4.745780 4.829520 3.927926 2.672582 30 H 6.020684 7.075356 7.189331 6.225872 4.978207 31 H 9.623749 10.688010 10.768662 9.747667 8.550789 32 H 8.297319 9.307369 9.276457 8.172698 6.983754 33 H 8.115168 9.143241 9.270166 8.343745 7.184866 21 22 23 24 25 21 H 0.000000 22 H 2.469564 0.000000 23 C 4.679386 2.728464 0.000000 24 H 5.141125 3.193170 1.095978 0.000000 25 H 5.491939 3.696622 1.093801 1.765049 0.000000 26 H 4.751278 2.468096 1.093588 1.765890 1.771271 27 H 4.948762 4.284785 2.727054 3.111284 2.513235 28 H 4.280532 4.945906 4.686142 5.096788 4.786801 29 H 2.331435 4.478897 6.239495 6.896313 6.778255 30 H 4.390235 6.629543 8.573599 9.243369 9.099010 31 H 7.844688 10.008772 12.101776 12.801987 12.616733 32 H 6.195161 8.377209 10.595327 11.242750 11.193086 33 H 6.605411 8.680152 10.593371 11.353179 11.032726 26 27 28 29 30 26 H 0.000000 27 H 3.727962 0.000000 28 H 5.519466 2.484244 0.000000 29 H 6.403534 5.720456 4.244092 0.000000 30 H 8.655721 8.007602 6.269573 2.368080 0.000000 31 H 12.074574 11.596459 9.779436 5.986571 3.633080 32 H 10.545514 10.276716 8.580630 4.562254 2.335922 33 H 10.594388 10.013513 8.270832 4.559314 2.335128 31 32 33 31 H 0.000000 32 H 1.786344 0.000000 33 H 1.786222 1.789546 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.254068 2.647011 0.393655 2 8 0 4.584893 1.289340 0.195542 3 6 0 3.546977 0.407455 0.065691 4 6 0 2.198863 0.720321 0.104437 5 6 0 1.241278 -0.295609 -0.042307 6 6 0 1.655273 -1.615461 -0.227186 7 6 0 3.008190 -1.929063 -0.265366 8 6 0 3.957939 -0.924994 -0.119967 9 8 0 5.275964 -1.224516 -0.156018 10 1 0 5.766768 -0.395138 -0.034199 11 1 0 3.354898 -2.947115 -0.406786 12 1 0 0.899372 -2.385372 -0.338377 13 6 0 -0.183065 0.053390 0.010869 14 7 0 -1.105430 -0.821090 -0.079848 15 6 0 -2.448657 -0.400475 -0.059583 16 6 0 -3.372170 -1.190262 0.632921 17 6 0 -4.708373 -0.820914 0.691352 18 6 0 -5.173598 0.323075 0.035228 19 6 0 -4.251058 1.090024 -0.677776 20 6 0 -2.905908 0.739581 -0.729333 21 1 0 -2.210089 1.332149 -1.316766 22 1 0 -4.592252 1.974642 -1.210706 23 6 0 -6.635759 0.688903 0.060308 24 1 0 -7.184738 0.172098 -0.735118 25 1 0 -7.097737 0.409854 1.011680 26 1 0 -6.778793 1.763233 -0.085608 27 1 0 -5.409478 -1.436585 1.249996 28 1 0 -3.014122 -2.084705 1.133048 29 1 0 -0.411948 1.121372 0.152196 30 1 0 1.870422 1.745178 0.249438 31 1 0 5.198672 3.183884 0.477799 32 1 0 3.682681 3.039271 -0.455948 33 1 0 3.673498 2.778370 1.314453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844969 0.1415593 0.1299696 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1163.5247963198 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/200911/Gau-4409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000027 -0.000018 Ang= 0.02 deg. 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) = -785.476058676 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071579 0.000009602 -0.000132897 2 8 -0.000138302 0.000009892 0.000000918 3 6 0.000152846 -0.000004905 0.000163632 4 6 0.000047073 -0.000001839 -0.000021136 5 6 0.000086489 0.000034625 0.000010651 6 6 -0.000019798 0.000017438 0.000011871 7 6 -0.000015365 -0.000007069 -0.000043232 8 6 0.000152512 -0.000003259 -0.000104411 9 8 -0.000071393 0.000005202 0.000073242 10 1 -0.000047805 -0.000002048 -0.000034183 11 1 0.000019398 -0.000003312 -0.000003262 12 1 -0.000024704 -0.000003686 -0.000007609 13 6 -0.000200871 -0.000106407 -0.000101518 14 7 0.000128527 -0.000058993 0.000058983 15 6 -0.000124715 0.000110597 -0.000034521 16 6 0.000103160 -0.000019439 -0.000019503 17 6 -0.000017006 0.000001782 0.000004705 18 6 -0.000033928 0.000005433 0.000015654 19 6 -0.000019044 -0.000029717 0.000040641 20 6 0.000031470 -0.000038934 -0.000015848 21 1 0.000022950 0.000003921 0.000000676 22 1 0.000006791 -0.000009244 0.000003787 23 6 0.000011812 0.000010270 -0.000011393 24 1 -0.000005253 -0.000008901 -0.000001074 25 1 0.000000030 -0.000006940 -0.000000691 26 1 0.000000851 -0.000003981 0.000000166 27 1 -0.000002792 0.000002567 -0.000010073 28 1 -0.000030244 0.000020052 -0.000008445 29 1 0.000058964 0.000060207 0.000069735 30 1 0.000016031 0.000003655 0.000063552 31 1 0.000007096 0.000008323 0.000007723 32 1 -0.000017735 -0.000001275 0.000009995 33 1 -0.000005467 0.000006384 0.000013862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200871 RMS 0.000055869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248407 RMS 0.000041274 Search for a local minimum. Step number 5 out of a maximum of 167 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= -2.93D-06 DEPred=-2.99D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-03 DXNew= 5.4398D-01 2.3562D-02 Trust test= 9.80D-01 RLast= 7.85D-03 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00678 0.01256 0.01337 0.01389 0.01511 Eigenvalues --- 0.01806 0.01972 0.01988 0.02023 0.02056 Eigenvalues --- 0.02070 0.02085 0.02090 0.02096 0.02100 Eigenvalues --- 0.02116 0.02123 0.02125 0.02133 0.02136 Eigenvalues --- 0.02146 0.02160 0.02164 0.02184 0.02241 Eigenvalues --- 0.03870 0.07111 0.07176 0.10161 0.10600 Eigenvalues --- 0.14964 0.15282 0.15993 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.16182 0.16357 Eigenvalues --- 0.21453 0.21997 0.22380 0.22985 0.23285 Eigenvalues --- 0.23745 0.24068 0.24199 0.24821 0.24983 Eigenvalues --- 0.24999 0.25044 0.27215 0.30708 0.31733 Eigenvalues --- 0.33805 0.34164 0.34274 0.34312 0.34367 Eigenvalues --- 0.34384 0.34903 0.34910 0.34930 0.35074 Eigenvalues --- 0.35149 0.35181 0.35264 0.35702 0.36197 Eigenvalues --- 0.39990 0.41282 0.41612 0.41812 0.42734 Eigenvalues --- 0.44482 0.45190 0.45390 0.45566 0.45942 Eigenvalues --- 0.46459 0.46909 0.47095 0.49156 0.51454 Eigenvalues --- 0.51955 0.53557 0.69161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.90290548D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92820 0.05560 0.00976 0.00645 Iteration 1 RMS(Cart)= 0.00203537 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66710 0.00011 0.00006 0.00013 0.00019 2.66729 R2 2.05936 -0.00001 -0.00001 0.00001 0.00000 2.05936 R3 2.07197 -0.00002 -0.00002 0.00000 -0.00002 2.07195 R4 2.07197 -0.00001 -0.00002 0.00001 -0.00001 2.07197 R5 2.58544 0.00025 0.00002 0.00045 0.00047 2.58591 R6 2.61630 0.00006 -0.00001 0.00008 0.00007 2.61637 R7 2.65826 -0.00008 -0.00003 -0.00019 -0.00022 2.65804 R8 2.65277 0.00000 -0.00002 0.00006 0.00005 2.65282 R9 2.05210 -0.00006 -0.00002 -0.00010 -0.00012 2.05198 R10 2.63722 -0.00003 -0.00002 0.00003 0.00001 2.63724 R11 2.77306 -0.00006 -0.00001 -0.00024 -0.00025 2.77281 R12 2.62542 -0.00005 -0.00002 -0.00007 -0.00009 2.62533 R13 2.04973 -0.00003 -0.00001 -0.00005 -0.00006 2.04967 R14 2.62619 -0.00004 -0.00001 -0.00006 -0.00007 2.62611 R15 2.04984 -0.00001 -0.00001 0.00003 0.00002 2.04986 R16 2.55512 0.00012 -0.00002 0.00038 0.00036 2.55548 R17 1.83566 0.00006 -0.00003 0.00026 0.00023 1.83589 R18 2.40798 0.00008 -0.00004 0.00037 0.00033 2.40830 R19 2.08123 -0.00007 -0.00004 -0.00012 -0.00016 2.08107 R20 2.66015 -0.00003 0.00006 -0.00025 -0.00018 2.65996 R21 2.64305 0.00004 -0.00002 0.00012 0.00010 2.64315 R22 2.64384 -0.00003 -0.00003 0.00005 0.00002 2.64386 R23 2.62207 -0.00004 -0.00002 -0.00002 -0.00004 2.62203 R24 2.05134 -0.00001 -0.00001 -0.00002 -0.00003 2.05130 R25 2.64267 -0.00004 -0.00002 -0.00005 -0.00007 2.64260 R26 2.05510 -0.00001 -0.00001 0.00000 -0.00001 2.05509 R27 2.63728 -0.00003 -0.00003 -0.00001 -0.00004 2.63724 R28 2.84865 0.00001 0.00001 0.00000 0.00001 2.84866 R29 2.62862 -0.00003 -0.00002 -0.00001 -0.00003 2.62859 R30 2.05536 -0.00001 -0.00001 0.00000 -0.00001 2.05535 R31 2.05310 -0.00001 -0.00001 -0.00002 -0.00003 2.05307 R32 2.07110 -0.00001 0.00000 -0.00003 -0.00003 2.07107 R33 2.06698 0.00000 0.00000 0.00001 0.00001 2.06700 R34 2.06658 0.00000 0.00000 0.00000 0.00000 2.06658 A1 1.85622 -0.00001 -0.00004 0.00005 0.00002 1.85624 A2 1.93642 0.00000 -0.00002 -0.00004 -0.00006 1.93635 A3 1.93611 -0.00001 -0.00003 -0.00009 -0.00012 1.93599 A4 1.91271 0.00000 0.00001 0.00005 0.00006 1.91277 A5 1.91251 0.00001 0.00002 0.00007 0.00008 1.91260 A6 1.90916 0.00001 0.00006 -0.00004 0.00003 1.90919 A7 2.04379 0.00023 0.00005 0.00044 0.00049 2.04428 A8 2.20232 0.00014 0.00004 0.00034 0.00038 2.20270 A9 1.98390 -0.00011 0.00000 -0.00040 -0.00040 1.98351 A10 2.09696 -0.00003 -0.00004 0.00006 0.00002 2.09698 A11 2.09180 0.00000 0.00002 -0.00006 -0.00004 2.09177 A12 2.10775 0.00002 0.00003 -0.00001 0.00001 2.10776 A13 2.08363 -0.00002 -0.00005 0.00007 0.00002 2.08366 A14 2.08971 -0.00002 -0.00001 -0.00003 -0.00003 2.08968 A15 2.07854 0.00001 -0.00001 0.00002 0.00001 2.07855 A16 2.11492 0.00001 0.00002 0.00000 0.00002 2.11494 A17 2.10134 0.00000 0.00000 -0.00002 -0.00002 2.10132 A18 2.06934 0.00001 -0.00003 0.00015 0.00012 2.06946 A19 2.11250 -0.00001 0.00002 -0.00013 -0.00010 2.11240 A20 2.09387 0.00001 -0.00001 0.00006 0.00005 2.09392 A21 2.12549 -0.00003 0.00001 -0.00018 -0.00017 2.12533 A22 2.06382 0.00001 0.00000 0.00012 0.00012 2.06394 A23 2.09268 0.00003 0.00003 -0.00001 0.00002 2.09270 A24 2.09224 -0.00003 -0.00001 -0.00011 -0.00011 2.09213 A25 2.09826 0.00001 -0.00002 0.00012 0.00009 2.09835 A26 1.87553 0.00002 0.00006 -0.00026 -0.00020 1.87533 A27 2.13743 -0.00001 0.00004 -0.00022 -0.00017 2.13726 A28 2.02305 0.00006 0.00006 0.00032 0.00037 2.02343 A29 2.12256 -0.00005 -0.00010 -0.00007 -0.00017 2.12239 A30 2.07673 -0.00003 -0.00011 0.00004 -0.00007 2.07666 A31 2.05834 -0.00007 0.00011 -0.00066 -0.00055 2.05779 A32 2.15131 0.00010 -0.00012 0.00079 0.00068 2.15199 A33 2.07301 -0.00003 0.00000 -0.00012 -0.00012 2.07289 A34 2.10180 0.00003 -0.00001 0.00018 0.00016 2.10197 A35 2.06645 -0.00005 0.00004 -0.00045 -0.00040 2.06605 A36 2.11480 0.00002 -0.00003 0.00027 0.00024 2.11504 A37 2.11573 -0.00002 0.00002 -0.00012 -0.00011 2.11562 A38 2.08492 0.00002 -0.00001 0.00011 0.00010 2.08502 A39 2.08250 0.00000 -0.00001 0.00001 0.00000 2.08250 A40 2.05935 0.00000 -0.00001 0.00000 -0.00001 2.05935 A41 2.10994 0.00000 0.00001 -0.00003 -0.00002 2.10992 A42 2.11334 0.00000 0.00000 0.00003 0.00003 2.11337 A43 2.11733 0.00003 0.00000 0.00013 0.00013 2.11746 A44 2.08281 -0.00002 0.00001 -0.00016 -0.00015 2.08266 A45 2.08300 -0.00001 0.00000 0.00003 0.00003 2.08303 A46 2.09856 -0.00001 0.00001 -0.00007 -0.00006 2.09850 A47 2.08744 0.00002 -0.00005 0.00025 0.00020 2.08764 A48 2.09667 -0.00001 0.00004 -0.00018 -0.00015 2.09652 A49 1.93837 0.00000 -0.00001 0.00001 0.00000 1.93837 A50 1.94146 0.00000 0.00003 -0.00013 -0.00011 1.94135 A51 1.94234 0.00000 0.00000 0.00002 0.00002 1.94236 A52 1.87486 0.00000 0.00000 -0.00002 -0.00001 1.87485 A53 1.87642 0.00000 -0.00001 0.00008 0.00007 1.87649 A54 1.88750 0.00000 -0.00002 0.00005 0.00003 1.88753 D1 3.13705 0.00000 -0.00001 -0.00025 -0.00026 3.13679 D2 -1.06726 -0.00001 -0.00003 -0.00017 -0.00021 -1.06747 D3 1.05858 0.00000 0.00001 -0.00031 -0.00030 1.05828 D4 0.00507 0.00000 -0.00004 0.00021 0.00017 0.00525 D5 -3.13492 0.00000 -0.00006 0.00034 0.00028 -3.13463 D6 -3.14011 0.00000 -0.00004 0.00014 0.00010 -3.14000 D7 -0.00069 0.00000 -0.00001 0.00003 0.00002 -0.00066 D8 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D9 3.13921 0.00000 0.00001 -0.00010 -0.00009 3.13911 D10 3.14060 0.00000 0.00002 -0.00004 -0.00002 3.14058 D11 -0.00071 0.00000 0.00002 -0.00011 -0.00009 -0.00079 D12 0.00051 0.00000 0.00001 0.00008 0.00008 0.00059 D13 -3.14080 0.00000 0.00000 0.00001 0.00002 -3.14079 D14 -0.00061 0.00000 0.00000 -0.00011 -0.00011 -0.00071 D15 3.13415 0.00000 0.00007 -0.00042 -0.00035 3.13380 D16 -3.14006 0.00000 -0.00002 -0.00001 -0.00003 -3.14009 D17 -0.00531 0.00000 0.00005 -0.00032 -0.00027 -0.00557 D18 0.00115 0.00000 0.00001 0.00014 0.00016 0.00130 D19 3.14147 0.00000 0.00000 -0.00001 0.00000 3.14146 D20 -3.13346 0.00001 -0.00006 0.00046 0.00040 -3.13306 D21 0.00686 0.00000 -0.00007 0.00031 0.00024 0.00710 D22 -3.10897 -0.00003 -0.00019 -0.00032 -0.00051 -3.10948 D23 0.01487 0.00004 0.00004 0.00165 0.00169 0.01656 D24 0.02568 -0.00003 -0.00012 -0.00063 -0.00075 0.02493 D25 -3.13367 0.00003 0.00011 0.00134 0.00145 -3.13222 D26 -0.00086 0.00000 -0.00002 -0.00006 -0.00008 -0.00094 D27 3.14046 0.00000 -0.00001 -0.00008 -0.00009 3.14037 D28 -3.14114 0.00000 -0.00001 0.00009 0.00008 -3.14107 D29 0.00017 0.00000 0.00000 0.00008 0.00007 0.00024 D30 0.00003 0.00000 0.00001 -0.00005 -0.00004 -0.00001 D31 3.14134 0.00000 0.00002 0.00001 0.00003 3.14137 D32 -3.14129 0.00000 0.00000 -0.00004 -0.00003 -3.14132 D33 0.00002 0.00000 0.00001 0.00003 0.00004 0.00005 D34 0.00299 0.00000 -0.00003 0.00032 0.00028 0.00327 D35 -3.13832 0.00000 -0.00004 0.00025 0.00021 -3.13811 D36 -3.10908 0.00002 -0.00002 0.00140 0.00138 -3.10769 D37 0.05127 -0.00004 -0.00026 -0.00068 -0.00095 0.05032 D38 -2.46632 -0.00004 0.00032 -0.00302 -0.00270 -2.46902 D39 0.71068 -0.00004 0.00030 -0.00323 -0.00293 0.70775 D40 3.13643 -0.00001 0.00002 -0.00036 -0.00034 3.13609 D41 0.01180 -0.00001 0.00001 -0.00034 -0.00032 0.01148 D42 -0.03894 0.00000 0.00003 -0.00014 -0.00010 -0.03905 D43 3.11961 0.00000 0.00003 -0.00011 -0.00009 3.11952 D44 3.13024 0.00001 0.00000 0.00039 0.00038 3.13062 D45 0.02309 0.00001 -0.00006 0.00067 0.00060 0.02369 D46 0.02434 0.00000 -0.00002 0.00018 0.00016 0.02450 D47 -3.08281 0.00000 -0.00008 0.00046 0.00038 -3.08243 D48 0.02991 0.00000 -0.00003 0.00003 0.00001 0.02992 D49 -3.12143 0.00000 -0.00001 0.00003 0.00003 -3.12140 D50 -3.12912 0.00000 -0.00002 0.00000 -0.00002 -3.12914 D51 0.00272 0.00000 0.00000 0.00000 0.00000 0.00273 D52 -0.00542 0.00000 0.00000 0.00004 0.00004 -0.00539 D53 3.10088 0.00000 0.00003 0.00001 0.00004 3.10091 D54 -3.13728 0.00000 -0.00002 0.00003 0.00001 -3.13727 D55 -0.03098 0.00000 0.00001 0.00000 0.00001 -0.03097 D56 -0.00934 0.00000 0.00001 0.00001 0.00002 -0.00932 D57 3.12304 0.00000 0.00003 -0.00008 -0.00004 3.12300 D58 -3.11557 0.00000 -0.00001 0.00004 0.00003 -3.11554 D59 0.01682 0.00000 0.00000 -0.00004 -0.00004 0.01678 D60 -1.49194 0.00000 -0.00005 0.00009 0.00004 -1.49190 D61 0.59537 0.00000 -0.00003 -0.00001 -0.00004 0.59533 D62 2.70137 0.00000 -0.00003 -0.00003 -0.00006 2.70131 D63 1.61326 0.00000 -0.00002 0.00006 0.00004 1.61330 D64 -2.58262 0.00000 0.00000 -0.00004 -0.00004 -2.58266 D65 -0.47661 0.00000 0.00000 -0.00006 -0.00006 -0.47668 D66 -0.00031 0.00000 0.00000 -0.00012 -0.00012 -0.00043 D67 3.10666 0.00000 0.00005 -0.00039 -0.00034 3.10632 D68 -3.13269 0.00000 -0.00002 -0.00003 -0.00006 -3.13275 D69 -0.02572 0.00000 0.00004 -0.00031 -0.00027 -0.02599 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005984 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-6.016861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013263 0.041981 0.029184 2 8 0 0.000635 0.009098 1.440203 3 6 0 1.224565 0.000846 2.052139 4 6 0 2.455599 0.027565 1.419095 5 6 0 3.633998 0.012813 2.181883 6 6 0 3.556368 -0.027867 3.574693 7 6 0 2.320856 -0.055365 4.209363 8 6 0 1.153016 -0.041268 3.456262 9 8 0 -0.052352 -0.068156 4.068702 10 1 0 -0.732076 -0.055560 3.374693 11 1 0 2.234545 -0.088258 5.290163 12 1 0 4.478572 -0.038782 4.145536 13 6 0 4.929697 0.031586 1.493544 14 7 0 6.038099 -0.014761 2.120794 15 6 0 7.238973 0.049229 1.389276 16 6 0 8.304854 -0.753126 1.809370 17 6 0 9.510474 -0.736225 1.122782 18 6 0 9.705525 0.102951 0.021294 19 6 0 8.646808 0.921828 -0.373887 20 6 0 7.427760 0.901206 0.295709 21 1 0 6.627576 1.570456 -0.007857 22 1 0 8.780557 1.595758 -1.217036 23 6 0 11.035135 0.153572 -0.687199 24 1 0 11.715606 0.859595 -0.197685 25 1 0 11.522450 -0.825681 -0.685416 26 1 0 10.919432 0.474566 -1.726194 27 1 0 10.322490 -1.380464 1.451812 28 1 0 8.157899 -1.396380 2.671314 29 1 0 4.890249 0.073101 0.393781 30 1 0 2.522535 0.057821 0.335722 31 1 0 -1.061857 0.038715 -0.267523 32 1 0 0.472333 0.950393 -0.346494 33 1 0 0.489461 -0.838596 -0.387985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411471 0.000000 3 C 2.371973 1.368407 0.000000 4 C 2.833256 2.455124 1.384523 0.000000 5 C 4.235266 3.708291 2.412953 1.403811 0.000000 6 C 5.031677 4.147366 2.785013 2.421026 1.395565 7 C 4.788684 3.613285 2.420461 2.794751 2.416540 8 C 3.621050 2.322717 1.406576 2.418990 2.789666 9 O 4.041209 2.630168 2.387846 3.649576 4.141959 10 H 3.423249 2.069613 2.362366 3.740661 4.526596 11 H 5.722543 4.452192 3.393051 3.879104 3.410291 12 H 6.093231 5.231924 3.869424 3.395630 2.138201 13 C 5.155319 4.929402 3.747129 2.475221 1.467310 14 N 6.402893 6.075750 4.814049 3.650819 2.405035 15 C 7.378674 7.238628 6.051019 4.783516 3.691260 16 C 8.543555 8.347294 7.124458 5.914015 4.747876 17 C 9.617855 9.544281 8.370381 7.102284 6.017951 18 C 9.718983 9.808517 8.721321 7.383831 6.445131 19 C 8.713979 8.881458 7.862792 6.507346 5.699696 20 C 7.495208 7.567556 6.509633 5.171811 4.328918 21 H 6.814570 6.960680 5.991643 4.671413 4.022776 22 H 9.016572 9.309427 8.385956 7.029474 6.367530 23 C 11.072161 11.238634 10.186981 8.835201 7.939035 24 H 11.759522 11.859451 10.763880 9.436842 8.467100 25 H 11.590348 11.745949 10.687553 9.346913 8.435174 26 H 11.081169 11.378174 10.415885 9.040416 8.280328 27 H 10.529721 10.414975 9.221749 7.991970 6.870964 28 H 8.707331 8.368509 7.099770 6.009317 4.763512 29 H 4.917147 5.000742 4.024004 2.642132 2.186117 30 H 2.554308 2.753585 2.152686 1.085860 2.155385 31 H 1.089768 2.011491 3.257298 3.900936 5.296349 32 H 1.096426 2.073842 2.687179 2.811096 4.155463 33 H 1.096439 2.073598 2.683141 2.807395 4.149364 6 7 8 9 10 6 C 0.000000 7 C 1.389263 0.000000 8 C 2.406305 1.389680 0.000000 9 O 3.642599 2.377408 1.352301 0.000000 10 H 4.293194 3.164976 1.886910 0.971510 0.000000 11 H 2.166495 1.084739 2.129578 2.592734 3.531421 12 H 1.084639 2.158723 3.396237 4.531671 5.267384 13 C 2.494143 3.766867 4.256864 5.609118 5.966740 14 N 2.876279 4.263996 5.064407 6.394591 6.885433 15 C 4.282940 5.670247 6.428024 7.768946 8.215259 16 C 5.117664 6.484987 7.373451 8.684276 9.197985 17 C 6.478042 7.853735 8.704895 10.028580 10.509245 18 C 7.103231 8.491073 9.217658 10.565366 10.964211 19 C 6.511972 7.872658 8.470804 9.817945 10.147443 20 C 5.157770 6.504782 7.088707 8.433696 8.773737 21 H 4.982130 6.243083 6.675971 7.995301 8.261359 22 H 7.272481 8.596496 9.093897 10.427268 10.691165 23 C 8.609797 9.997931 10.717393 12.066488 12.450299 24 H 9.032807 10.417320 11.212993 12.551798 12.982457 25 H 9.068820 10.450913 11.193479 12.536010 12.932555 26 H 9.086614 10.461700 11.068280 12.419961 12.730189 27 H 7.219180 8.566570 9.481061 10.779964 11.298507 28 H 4.884978 6.183444 7.177803 8.433570 9.017992 29 H 3.450744 4.601842 4.833092 6.160707 6.364976 30 H 3.401042 3.880539 3.409277 4.536635 4.454289 31 H 6.007916 5.611961 4.333433 4.453467 3.658330 32 H 5.083697 5.018409 3.988443 4.561436 4.038536 33 H 5.076023 5.010296 3.981743 4.555129 4.032746 11 12 13 14 15 11 H 0.000000 12 H 2.519578 0.000000 13 C 4.657523 2.691009 0.000000 14 N 4.951497 2.555833 1.274420 0.000000 15 C 6.346662 3.901862 2.311696 1.407591 0.000000 16 C 7.028984 4.539647 3.479540 2.404235 1.398697 17 C 8.409879 5.911304 4.659455 3.684281 2.418197 18 C 9.144019 6.659617 4.998114 4.227502 2.821018 19 C 8.615036 6.222712 4.254026 3.729074 2.419126 20 C 7.272764 4.939885 2.903681 2.470038 1.399069 21 H 7.079482 4.945558 2.739547 2.718741 2.154047 22 H 9.382421 7.066539 4.962156 4.610418 3.400161 23 C 10.641321 8.147444 6.484357 5.734416 4.328219 24 H 10.995701 8.487952 7.042330 6.194670 4.818235 25 H 11.068718 8.577501 6.996225 6.213736 4.839214 26 H 11.179146 8.730717 6.814680 6.234274 4.840749 27 H 9.045308 6.573252 5.574750 4.546283 3.399413 28 H 6.607244 4.189732 3.721225 2.589497 2.139586 29 H 5.572553 3.775932 1.101253 2.075537 2.551095 30 H 4.964953 4.283701 2.671268 3.943468 4.832685 31 H 6.462991 7.083604 6.245008 7.491081 8.464565 32 H 5.996339 6.099734 4.908976 6.164153 7.043608 33 H 5.987460 6.091430 4.900313 6.144921 7.035822 16 17 18 19 20 16 C 0.000000 17 C 1.387519 0.000000 18 C 2.427337 1.398405 0.000000 19 C 2.772907 2.394803 1.395568 0.000000 20 C 2.407753 2.775415 2.429141 1.390993 0.000000 21 H 3.393318 3.861376 3.410013 2.152206 1.086436 22 H 3.860399 3.383146 2.148837 1.087644 2.144961 23 C 3.809120 2.528312 1.507444 2.528337 3.812901 24 H 4.273450 3.025373 2.158909 3.074483 4.316340 25 H 4.072119 2.706590 2.159401 3.379373 4.550959 26 H 4.565464 3.401153 2.159950 2.682089 4.057325 27 H 2.142955 1.087508 2.151173 3.382549 3.862907 28 H 1.085504 2.159448 3.415515 3.858286 3.384597 29 H 3.787620 4.746887 4.829754 3.927007 2.671018 30 H 6.022000 7.076813 7.190011 6.225494 4.977363 31 H 9.626825 10.691476 10.771446 9.749326 8.551884 32 H 8.300489 9.310825 9.279293 8.174571 6.985186 33 H 8.118869 9.147217 9.273071 8.345154 7.185704 21 22 23 24 25 21 H 0.000000 22 H 2.469429 0.000000 23 C 4.679277 2.728323 0.000000 24 H 5.140954 3.193044 1.095962 0.000000 25 H 5.491844 3.696480 1.093808 1.765035 0.000000 26 H 4.751177 2.468015 1.093588 1.765922 1.771297 27 H 4.948833 4.284648 2.726994 3.111186 2.513053 28 H 4.280416 4.945691 4.686198 5.096848 4.786809 29 H 2.328452 4.477467 6.239761 6.895934 6.779275 30 H 4.388334 6.628661 8.574374 9.243372 9.100647 31 H 7.844810 10.009948 12.104814 12.803995 12.620879 32 H 6.195658 8.378600 10.598292 11.244625 11.197071 33 H 6.604884 8.680764 10.596469 11.355457 11.037004 26 27 28 29 30 26 H 0.000000 27 H 3.727895 0.000000 28 H 5.519473 2.484531 0.000000 29 H 6.403633 5.722021 4.245476 0.000000 30 H 8.656388 8.009596 6.271126 2.368475 0.000000 31 H 12.077622 11.600583 9.782645 5.988829 3.634849 32 H 10.548548 10.280681 8.583847 4.564607 2.337826 33 H 10.597145 10.018329 8.274984 4.561719 2.336815 31 32 33 31 H 0.000000 32 H 1.786373 0.000000 33 H 1.786274 1.789553 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.256450 2.646652 0.393071 2 8 0 4.585682 1.288516 0.194778 3 6 0 3.546965 0.407123 0.065355 4 6 0 2.198910 0.720373 0.104421 5 6 0 1.241029 -0.295387 -0.041811 6 6 0 1.654709 -1.615354 -0.226625 7 6 0 3.007510 -1.929210 -0.265051 8 6 0 3.957505 -0.925366 -0.120079 9 8 0 5.275664 -1.225123 -0.156405 10 1 0 5.766510 -0.395621 -0.034628 11 1 0 3.353823 -2.947424 -0.406353 12 1 0 0.898739 -2.385208 -0.337425 13 6 0 -0.183094 0.053845 0.012123 14 7 0 -1.105650 -0.820678 -0.078676 15 6 0 -2.448711 -0.399814 -0.059363 16 6 0 -3.372824 -1.191336 0.630465 17 6 0 -4.709122 -0.822389 0.688734 18 6 0 -5.173898 0.323092 0.034981 19 6 0 -4.250852 1.091804 -0.675427 20 6 0 -2.905616 0.741723 -0.726839 21 1 0 -2.209655 1.335738 -1.312610 22 1 0 -4.591844 1.977610 -1.206504 23 6 0 -6.636122 0.688709 0.059755 24 1 0 -7.184408 0.173727 -0.737308 25 1 0 -7.098749 0.407257 1.010111 26 1 0 -6.779169 1.763376 -0.083644 27 1 0 -5.410628 -1.439458 1.245321 28 1 0 -3.014764 -2.086848 1.128633 29 1 0 -0.412099 1.121918 0.151891 30 1 0 1.870794 1.745278 0.249340 31 1 0 5.201686 3.182449 0.477004 32 1 0 3.685264 3.039540 -0.456362 33 1 0 3.676240 2.778485 1.314024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847981 0.1415493 0.1299491 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1163.5021885863 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/200911/Gau-4409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000203 -0.000001 0.000051 Ang= -0.02 deg. 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) = -785.476059069 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024908 0.000002309 -0.000038873 2 8 -0.000010866 0.000014940 0.000004721 3 6 0.000007251 -0.000003231 0.000008663 4 6 -0.000023146 -0.000007842 0.000012441 5 6 0.000017490 -0.000042806 -0.000007017 6 6 -0.000023481 0.000001395 -0.000005844 7 6 -0.000013500 -0.000001013 0.000024598 8 6 -0.000022340 -0.000001506 0.000018274 9 8 0.000013517 0.000004565 -0.000055760 10 1 0.000032629 -0.000000743 0.000047106 11 1 0.000006097 -0.000001585 -0.000011030 12 1 -0.000000455 -0.000002208 -0.000008074 13 6 0.000039265 0.000103551 0.000041241 14 7 -0.000102161 -0.000035094 -0.000054116 15 6 -0.000000078 0.000020785 -0.000029734 16 6 0.000065292 -0.000007962 -0.000034887 17 6 -0.000022116 -0.000014238 0.000026997 18 6 -0.000022279 0.000007583 0.000001248 19 6 -0.000009330 -0.000004603 0.000018509 20 6 0.000024322 -0.000026323 0.000006613 21 1 0.000009341 0.000004509 -0.000002052 22 1 -0.000000187 -0.000001071 0.000004154 23 6 0.000001030 -0.000007864 -0.000012316 24 1 -0.000000324 -0.000001614 0.000000883 25 1 0.000002104 -0.000001082 -0.000003916 26 1 0.000003017 -0.000001609 0.000000901 27 1 -0.000002061 0.000001182 -0.000003962 28 1 -0.000009266 0.000003637 -0.000002400 29 1 0.000019948 -0.000021790 0.000029517 30 1 0.000005356 0.000002381 0.000006281 31 1 0.000011219 0.000006653 0.000014046 32 1 -0.000012385 0.000003639 0.000002366 33 1 -0.000008812 0.000007056 0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103551 RMS 0.000023951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086740 RMS 0.000015280 Search for a local minimum. Step number 6 out of a maximum of 167 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 6 DE= -3.93D-07 DEPred=-6.02D-07 R= 6.53D-01 Trust test= 6.53D-01 RLast= 5.43D-03 DXMaxT set to 3.23D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00678 0.01058 0.01330 0.01362 0.01509 Eigenvalues --- 0.01810 0.01969 0.01988 0.02023 0.02059 Eigenvalues --- 0.02068 0.02087 0.02095 0.02099 0.02115 Eigenvalues --- 0.02120 0.02124 0.02132 0.02136 0.02143 Eigenvalues --- 0.02146 0.02162 0.02175 0.02184 0.02783 Eigenvalues --- 0.03837 0.07114 0.07176 0.10233 0.10601 Eigenvalues --- 0.14497 0.15078 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16095 0.16158 0.16519 Eigenvalues --- 0.21037 0.22073 0.22383 0.22950 0.23530 Eigenvalues --- 0.23662 0.24050 0.24364 0.24816 0.24983 Eigenvalues --- 0.25006 0.25570 0.27275 0.30946 0.31731 Eigenvalues --- 0.33640 0.34167 0.34259 0.34288 0.34367 Eigenvalues --- 0.34384 0.34903 0.34917 0.34928 0.35074 Eigenvalues --- 0.35149 0.35223 0.35253 0.35602 0.36167 Eigenvalues --- 0.39838 0.41491 0.41565 0.41833 0.42751 Eigenvalues --- 0.44945 0.45188 0.45318 0.45733 0.46105 Eigenvalues --- 0.46471 0.47001 0.47570 0.49019 0.51857 Eigenvalues --- 0.52219 0.53131 0.70104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.50396526D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88210 0.14509 -0.02052 -0.00346 -0.00321 Iteration 1 RMS(Cart)= 0.00110723 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 0.00003 -0.00005 0.00010 0.00005 2.66735 R2 2.05936 -0.00001 0.00000 -0.00004 -0.00003 2.05933 R3 2.07195 -0.00001 0.00001 -0.00002 -0.00001 2.07193 R4 2.07197 -0.00001 0.00001 -0.00001 -0.00001 2.07196 R5 2.58591 0.00001 -0.00007 0.00015 0.00009 2.58600 R6 2.61637 -0.00002 0.00000 0.00000 -0.00001 2.61636 R7 2.65804 0.00001 0.00004 -0.00004 0.00000 2.65805 R8 2.65282 -0.00001 0.00000 -0.00001 -0.00001 2.65281 R9 2.05198 -0.00001 0.00002 -0.00005 -0.00003 2.05195 R10 2.63724 -0.00001 0.00000 -0.00002 -0.00001 2.63722 R11 2.77281 0.00000 0.00003 -0.00007 -0.00003 2.77278 R12 2.62533 0.00000 0.00002 -0.00004 -0.00002 2.62531 R13 2.04967 -0.00001 0.00001 -0.00003 -0.00002 2.04965 R14 2.62611 -0.00001 0.00001 -0.00004 -0.00003 2.62609 R15 2.04986 -0.00001 0.00000 -0.00002 -0.00002 2.04984 R16 2.55548 -0.00005 -0.00004 0.00003 -0.00001 2.55547 R17 1.83589 -0.00006 -0.00002 -0.00003 -0.00004 1.83584 R18 2.40830 -0.00009 -0.00003 -0.00002 -0.00005 2.40826 R19 2.08107 -0.00003 0.00004 -0.00013 -0.00009 2.08097 R20 2.65996 0.00005 0.00000 0.00002 0.00002 2.65998 R21 2.64315 0.00002 0.00000 0.00008 0.00008 2.64323 R22 2.64386 -0.00002 0.00001 -0.00004 -0.00003 2.64383 R23 2.62203 -0.00004 0.00001 -0.00009 -0.00007 2.62196 R24 2.05130 0.00000 0.00001 -0.00002 -0.00001 2.05129 R25 2.64260 0.00000 0.00002 -0.00003 -0.00001 2.64259 R26 2.05509 0.00000 0.00000 -0.00001 -0.00001 2.05508 R27 2.63724 -0.00001 0.00002 -0.00004 -0.00002 2.63722 R28 2.84866 0.00001 -0.00001 0.00003 0.00003 2.84868 R29 2.62859 -0.00002 0.00001 -0.00005 -0.00004 2.62855 R30 2.05535 0.00000 0.00000 -0.00001 -0.00001 2.05534 R31 2.05307 0.00000 0.00001 -0.00002 -0.00001 2.05306 R32 2.07107 0.00000 0.00000 -0.00001 0.00000 2.07107 R33 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R34 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06658 A1 1.85624 -0.00002 0.00001 -0.00012 -0.00010 1.85614 A2 1.93635 0.00001 0.00002 0.00004 0.00006 1.93642 A3 1.93599 0.00001 0.00003 0.00001 0.00004 1.93603 A4 1.91277 0.00000 -0.00001 -0.00003 -0.00004 1.91273 A5 1.91260 0.00000 -0.00002 0.00001 -0.00002 1.91258 A6 1.90919 0.00001 -0.00003 0.00008 0.00005 1.90924 A7 2.04428 -0.00001 -0.00007 0.00014 0.00008 2.04436 A8 2.20270 -0.00003 -0.00006 0.00001 -0.00004 2.20265 A9 1.98351 0.00004 0.00005 0.00000 0.00004 1.98355 A10 2.09698 0.00000 0.00001 -0.00001 0.00000 2.09698 A11 2.09177 0.00001 0.00000 0.00003 0.00002 2.09179 A12 2.10776 0.00000 -0.00001 0.00002 0.00001 2.10777 A13 2.08366 -0.00001 0.00001 -0.00005 -0.00003 2.08362 A14 2.08968 -0.00001 0.00001 -0.00006 -0.00005 2.08963 A15 2.07855 0.00001 0.00000 0.00003 0.00003 2.07858 A16 2.11494 0.00001 -0.00001 0.00003 0.00002 2.11496 A17 2.10132 0.00001 0.00000 0.00005 0.00005 2.10137 A18 2.06946 -0.00001 0.00000 -0.00003 -0.00003 2.06943 A19 2.11240 0.00000 0.00000 -0.00002 -0.00002 2.11238 A20 2.09392 -0.00001 0.00000 -0.00002 -0.00002 2.09390 A21 2.12533 0.00000 0.00002 -0.00006 -0.00004 2.12528 A22 2.06394 0.00001 -0.00002 0.00008 0.00006 2.06400 A23 2.09270 0.00000 -0.00001 0.00001 -0.00001 2.09270 A24 2.09213 0.00002 0.00002 0.00004 0.00006 2.09218 A25 2.09835 -0.00002 0.00000 -0.00005 -0.00005 2.09830 A26 1.87533 0.00002 0.00001 0.00005 0.00005 1.87539 A27 2.13726 0.00001 0.00000 -0.00003 -0.00003 2.13724 A28 2.02343 0.00002 -0.00007 0.00020 0.00012 2.02355 A29 2.12239 -0.00002 0.00006 -0.00018 -0.00012 2.12227 A30 2.07666 0.00005 0.00006 0.00015 0.00021 2.07687 A31 2.05779 -0.00001 0.00002 -0.00020 -0.00018 2.05761 A32 2.15199 0.00003 -0.00003 0.00031 0.00028 2.15226 A33 2.07289 -0.00002 0.00001 -0.00011 -0.00009 2.07279 A34 2.10197 0.00002 -0.00001 0.00013 0.00011 2.10208 A35 2.06605 -0.00002 0.00003 -0.00022 -0.00019 2.06586 A36 2.11504 0.00000 -0.00002 0.00010 0.00008 2.11512 A37 2.11562 -0.00001 0.00001 -0.00008 -0.00007 2.11555 A38 2.08502 0.00001 -0.00001 0.00007 0.00006 2.08508 A39 2.08250 0.00000 0.00000 0.00001 0.00001 2.08251 A40 2.05935 0.00000 0.00000 -0.00001 0.00000 2.05935 A41 2.10992 0.00000 0.00000 0.00000 0.00000 2.10992 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.11746 0.00001 -0.00001 0.00007 0.00006 2.11752 A44 2.08266 0.00000 0.00001 -0.00006 -0.00004 2.08261 A45 2.08303 0.00000 0.00000 -0.00001 -0.00001 2.08302 A46 2.09850 0.00000 0.00000 -0.00001 0.00000 2.09850 A47 2.08764 0.00001 -0.00001 0.00011 0.00010 2.08774 A48 2.09652 -0.00001 0.00000 -0.00010 -0.00010 2.09642 A49 1.93837 0.00000 0.00000 -0.00003 -0.00003 1.93834 A50 1.94135 0.00001 0.00000 0.00000 0.00000 1.94135 A51 1.94236 0.00000 0.00000 0.00003 0.00003 1.94239 A52 1.87485 0.00000 0.00000 -0.00001 -0.00001 1.87483 A53 1.87649 0.00000 0.00000 0.00001 0.00000 1.87650 A54 1.88753 0.00000 0.00000 0.00000 0.00001 1.88754 D1 3.13679 0.00000 0.00003 -0.00025 -0.00021 3.13658 D2 -1.06747 -0.00001 0.00004 -0.00032 -0.00029 -1.06776 D3 1.05828 0.00001 0.00003 -0.00019 -0.00016 1.05812 D4 0.00525 0.00000 -0.00001 0.00022 0.00021 0.00546 D5 -3.13463 0.00000 -0.00001 0.00019 0.00017 -3.13446 D6 -3.14000 0.00000 0.00000 -0.00010 -0.00010 -3.14010 D7 -0.00066 0.00000 0.00000 -0.00001 -0.00001 -0.00067 D8 -0.00023 0.00000 0.00001 -0.00007 -0.00006 -0.00028 D9 3.13911 0.00000 0.00001 0.00003 0.00003 3.13915 D10 3.14058 0.00000 -0.00001 0.00006 0.00005 3.14063 D11 -0.00079 0.00000 0.00000 0.00002 0.00002 -0.00078 D12 0.00059 0.00000 -0.00001 0.00003 0.00002 0.00061 D13 -3.14079 0.00000 0.00000 -0.00001 -0.00002 -3.14080 D14 -0.00071 0.00000 0.00001 0.00006 0.00007 -0.00064 D15 3.13380 0.00000 0.00001 0.00011 0.00012 3.13392 D16 -3.14009 0.00000 0.00001 -0.00003 -0.00002 -3.14010 D17 -0.00557 0.00000 0.00001 0.00002 0.00003 -0.00554 D18 0.00130 0.00000 -0.00002 -0.00002 -0.00004 0.00126 D19 3.14146 0.00000 0.00000 0.00002 0.00001 3.14148 D20 -3.13306 0.00000 -0.00002 -0.00007 -0.00009 -3.13315 D21 0.00710 0.00000 0.00000 -0.00003 -0.00003 0.00707 D22 -3.10948 0.00003 0.00013 0.00128 0.00142 -3.10806 D23 0.01656 -0.00002 -0.00021 -0.00006 -0.00027 0.01629 D24 0.02493 0.00003 0.00013 0.00133 0.00146 0.02639 D25 -3.13222 -0.00002 -0.00021 -0.00001 -0.00022 -3.13244 D26 -0.00094 0.00000 0.00002 -0.00002 0.00000 -0.00094 D27 3.14037 0.00000 0.00002 0.00003 0.00004 3.14041 D28 -3.14107 0.00000 0.00000 -0.00005 -0.00006 -3.14112 D29 0.00024 0.00000 -0.00001 -0.00001 -0.00002 0.00023 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D31 3.14137 0.00000 -0.00001 0.00006 0.00004 3.14141 D32 -3.14132 0.00000 0.00000 -0.00003 -0.00003 -3.14135 D33 0.00005 0.00000 -0.00001 0.00001 0.00001 0.00006 D34 0.00327 0.00000 -0.00002 0.00016 0.00014 0.00341 D35 -3.13811 0.00000 -0.00001 0.00012 0.00011 -3.13800 D36 -3.10769 -0.00004 -0.00015 -0.00116 -0.00131 -3.10901 D37 0.05032 0.00001 0.00022 0.00025 0.00047 0.05079 D38 -2.46902 -0.00001 0.00019 -0.00124 -0.00105 -2.47007 D39 0.70775 0.00000 0.00022 -0.00124 -0.00102 0.70673 D40 3.13609 0.00000 0.00003 -0.00008 -0.00005 3.13604 D41 0.01148 0.00000 0.00003 -0.00015 -0.00012 0.01136 D42 -0.03905 0.00000 0.00000 -0.00006 -0.00007 -0.03911 D43 3.11952 0.00000 0.00000 -0.00013 -0.00013 3.11939 D44 3.13062 0.00000 -0.00004 0.00009 0.00005 3.13067 D45 0.02369 0.00000 -0.00005 0.00023 0.00018 0.02388 D46 0.02450 0.00000 -0.00001 0.00009 0.00008 0.02458 D47 -3.08243 0.00000 -0.00001 0.00022 0.00021 -3.08222 D48 0.02992 0.00000 0.00001 -0.00004 -0.00004 0.02988 D49 -3.12140 0.00000 0.00000 -0.00004 -0.00004 -3.12144 D50 -3.12914 0.00000 0.00001 0.00002 0.00003 -3.12911 D51 0.00273 0.00000 0.00000 0.00003 0.00003 0.00276 D52 -0.00539 0.00000 0.00000 0.00013 0.00012 -0.00526 D53 3.10091 0.00000 -0.00002 0.00009 0.00008 3.10099 D54 -3.13727 0.00000 0.00001 0.00012 0.00012 -3.13714 D55 -0.03097 0.00000 -0.00001 0.00008 0.00008 -0.03089 D56 -0.00932 0.00000 -0.00001 -0.00010 -0.00011 -0.00943 D57 3.12300 0.00000 -0.00001 -0.00009 -0.00010 3.12290 D58 -3.11554 0.00000 0.00000 -0.00007 -0.00006 -3.11561 D59 0.01678 0.00000 0.00000 -0.00006 -0.00005 0.01672 D60 -1.49190 0.00000 0.00002 -0.00001 0.00000 -1.49190 D61 0.59533 0.00000 0.00002 -0.00005 -0.00003 0.59530 D62 2.70131 0.00000 0.00002 -0.00002 0.00000 2.70131 D63 1.61330 0.00000 0.00000 -0.00005 -0.00004 1.61325 D64 -2.58266 0.00000 0.00001 -0.00008 -0.00008 -2.58274 D65 -0.47668 0.00000 0.00001 -0.00006 -0.00005 -0.47672 D66 -0.00043 0.00000 0.00002 -0.00001 0.00001 -0.00042 D67 3.10632 0.00000 0.00002 -0.00014 -0.00012 3.10620 D68 -3.13275 0.00000 0.00002 -0.00002 0.00000 -3.13275 D69 -0.02599 0.00000 0.00002 -0.00015 -0.00013 -0.02612 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004960 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-1.248273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013774 0.041857 0.029418 2 8 0 0.000383 0.008489 1.440451 3 6 0 1.224418 0.000574 2.052287 4 6 0 2.455344 0.028303 1.419088 5 6 0 3.633870 0.013903 2.181678 6 6 0 3.556417 -0.027537 3.574469 7 6 0 2.321031 -0.056083 4.209319 8 6 0 1.153087 -0.042286 3.456401 9 8 0 -0.052143 -0.070142 4.069059 10 1 0 -0.732026 -0.057701 3.375236 11 1 0 2.234959 -0.089542 5.290109 12 1 0 4.478697 -0.038151 4.145174 13 6 0 4.929455 0.033902 1.493194 14 7 0 6.037910 -0.013588 2.120216 15 6 0 7.238866 0.050077 1.388784 16 6 0 8.304491 -0.752435 1.809363 17 6 0 9.510275 -0.736172 1.123127 18 6 0 9.705795 0.102541 0.021377 19 6 0 8.647438 0.921648 -0.374252 20 6 0 7.428232 0.901655 0.295026 21 1 0 6.628473 1.571222 -0.008945 22 1 0 8.781629 1.595283 -1.217562 23 6 0 11.035563 0.152480 -0.686899 24 1 0 11.716152 0.858463 -0.197493 25 1 0 11.522580 -0.826923 -0.684649 26 1 0 10.920184 0.473131 -1.726032 27 1 0 10.322035 -1.380502 1.452592 28 1 0 8.157029 -1.395249 2.671540 29 1 0 4.889975 0.075726 0.393494 30 1 0 2.522122 0.059171 0.335739 31 1 0 -1.062429 0.037995 -0.267002 32 1 0 0.471073 0.950734 -0.346086 33 1 0 0.489405 -0.838251 -0.388186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411499 0.000000 3 C 2.372092 1.368454 0.000000 4 C 2.833356 2.455133 1.384518 0.000000 5 C 4.235364 3.708325 2.412961 1.403808 0.000000 6 C 5.031746 4.147373 2.784969 2.420981 1.395559 7 C 4.788787 3.613337 2.420447 2.794737 2.416563 8 C 3.621168 2.322791 1.406578 2.418988 2.789689 9 O 4.041376 2.630308 2.387881 3.649593 4.141976 10 H 3.423492 2.069830 2.362470 3.740754 4.526672 11 H 5.722669 4.452281 3.393053 3.879080 3.410279 12 H 6.093287 5.231921 3.869369 3.395574 2.138167 13 C 5.155406 4.929419 3.747132 2.475227 1.467293 14 N 6.402920 6.075714 4.813993 3.650770 2.404983 15 C 7.378938 7.238787 6.051139 4.783668 3.691339 16 C 8.543572 8.347053 7.124147 5.913915 4.747693 17 C 9.618161 9.544278 8.370278 7.102398 6.017912 18 C 9.719762 9.809059 8.721741 7.384318 6.445388 19 C 8.715134 8.882486 7.863695 6.508161 5.700231 20 C 7.496215 7.568532 6.510547 5.172608 4.329519 21 H 6.816147 6.962360 5.993281 4.672781 4.023893 22 H 9.018159 9.310920 8.387279 7.030593 6.368282 23 C 11.073084 11.239286 10.187482 8.835766 7.939332 24 H 11.760506 11.860209 10.764478 9.437429 8.467409 25 H 11.591036 11.746275 10.687737 9.347293 8.435316 26 H 11.082375 11.379128 10.416664 9.041193 8.280788 27 H 10.529837 10.414698 9.221369 7.991913 6.870769 28 H 8.706784 8.367612 7.098795 6.008689 4.762839 29 H 4.917362 5.000875 4.024122 2.642257 2.186144 30 H 2.554388 2.753566 2.152674 1.085844 2.155348 31 H 1.089751 2.011426 3.257325 3.900989 5.296398 32 H 1.096419 2.073906 2.687475 2.811414 4.155783 33 H 1.096436 2.073650 2.683240 2.807502 4.149461 6 7 8 9 10 6 C 0.000000 7 C 1.389255 0.000000 8 C 2.406274 1.389666 0.000000 9 O 3.642545 2.377356 1.352296 0.000000 10 H 4.293175 3.164942 1.886922 0.971487 0.000000 11 H 2.166452 1.084728 2.129593 2.592716 3.531396 12 H 1.084628 2.158694 3.396190 4.531592 5.267336 13 C 2.494136 3.766870 4.256870 5.609119 5.966812 14 N 2.876258 4.263960 5.064357 6.394523 6.885424 15 C 4.282952 5.670255 6.428086 7.768986 8.215397 16 C 5.117156 6.484326 7.372898 8.683609 9.197459 17 C 6.477628 7.853173 8.704495 10.028057 10.508903 18 C 7.103256 8.491100 9.217873 10.565553 10.964587 19 C 6.512438 7.873278 8.471622 9.818827 10.148504 20 C 5.158400 6.505571 7.089623 8.434673 8.774843 21 H 4.983414 6.244672 6.677715 7.997175 8.263354 22 H 7.273235 8.597522 9.095176 10.428687 10.692791 23 C 8.609837 9.997976 10.717659 12.066728 12.450754 24 H 9.032938 10.417519 11.213414 12.552232 12.983101 25 H 9.068565 10.450532 11.193317 12.535735 12.932507 26 H 9.086861 10.462022 11.068851 12.420554 12.731014 27 H 7.218481 8.565611 9.480278 10.778984 11.297727 28 H 4.883804 6.181990 7.176470 8.432049 9.016625 29 H 3.450746 4.601888 4.833184 6.160810 6.365178 30 H 3.400979 3.880509 3.409264 4.536655 4.454401 31 H 6.007905 5.611961 4.333438 4.453515 3.658445 32 H 5.084006 5.018739 3.988751 4.561737 4.038889 33 H 5.076067 5.010359 3.981819 4.555249 4.032927 11 12 13 14 15 11 H 0.000000 12 H 2.519499 0.000000 13 C 4.657479 2.690980 0.000000 14 N 4.951407 2.555818 1.274396 0.000000 15 C 6.346568 3.901795 2.311827 1.407601 0.000000 16 C 7.028103 4.539043 3.479821 2.404145 1.398738 17 C 8.409048 5.910734 4.659815 3.684241 2.418275 18 C 9.143841 6.659434 4.998438 4.227528 2.821045 19 C 8.615531 6.222927 4.254274 3.729165 2.419092 20 C 7.273473 4.940307 2.903875 2.470219 1.399053 21 H 7.081036 4.946546 2.739788 2.719138 2.154091 22 H 9.383352 7.066984 4.962394 4.610555 3.400120 23 C 10.641139 8.147255 6.484707 5.734458 4.328262 24 H 10.995704 8.487840 7.042555 6.194730 4.818283 25 H 11.068034 8.577042 6.996665 6.213725 4.839262 26 H 11.179265 8.730706 6.815070 6.234350 4.840780 27 H 9.043999 6.572404 5.575133 4.546196 3.399493 28 H 6.605504 4.188488 3.721318 2.589133 2.139499 29 H 5.572546 3.775874 1.101204 2.075404 2.551186 30 H 4.964913 4.283626 2.671253 3.943402 4.832873 31 H 6.463011 7.083584 6.245076 7.491080 8.464826 32 H 5.996679 6.100029 4.909247 6.164595 7.044429 33 H 5.987534 6.091466 4.900437 6.144758 7.035764 16 17 18 19 20 16 C 0.000000 17 C 1.387480 0.000000 18 C 2.427248 1.398399 0.000000 19 C 2.772785 2.394785 1.395556 0.000000 20 C 2.407708 2.775451 2.429149 1.390970 0.000000 21 H 3.393326 3.861403 3.409965 2.152119 1.086431 22 H 3.860274 3.383109 2.148797 1.087641 2.144930 23 C 3.809062 2.528319 1.507458 2.528341 3.812910 24 H 4.273394 3.025358 2.158902 3.074450 4.316330 25 H 4.072069 2.706596 2.159417 3.379391 4.550982 26 H 4.565401 3.401171 2.159980 2.682135 4.057344 27 H 2.142951 1.087503 2.151172 3.382532 3.862939 28 H 1.085498 2.159454 3.415468 3.858155 3.384484 29 H 3.788067 4.747495 4.830250 3.927282 2.671067 30 H 6.022131 7.077205 7.190679 6.226351 4.978087 31 H 9.626798 10.691765 10.772278 9.750582 8.552958 32 H 8.301155 9.311896 9.280871 8.176466 6.986808 33 H 8.118629 9.147162 9.273331 8.345714 7.186192 21 22 23 24 25 21 H 0.000000 22 H 2.469295 0.000000 23 C 4.679199 2.728278 0.000000 24 H 5.140823 3.192941 1.095961 0.000000 25 H 5.491809 3.696470 1.093810 1.765026 0.000000 26 H 4.751103 2.468032 1.093585 1.765922 1.771299 27 H 4.948855 4.284607 2.727008 3.111158 2.513077 28 H 4.280355 4.945556 4.686207 5.096855 4.786851 29 H 2.328269 4.477669 6.240304 6.896277 6.780016 30 H 4.389444 6.629767 8.575149 9.244101 9.101351 31 H 7.846486 10.011702 12.105818 12.805082 12.621607 32 H 6.197761 8.380946 10.600086 11.246440 11.198683 33 H 6.605871 8.681643 10.596803 11.355838 11.037163 26 27 28 29 30 26 H 0.000000 27 H 3.727920 0.000000 28 H 5.519467 2.484614 0.000000 29 H 6.404197 5.722723 4.245810 0.000000 30 H 8.657350 8.009910 6.270844 2.368615 0.000000 31 H 12.078953 11.600653 9.782005 5.989056 3.634934 32 H 10.550653 10.281602 8.583916 4.565010 2.338070 33 H 10.597674 10.018138 8.274335 4.561950 2.336958 31 32 33 31 H 0.000000 32 H 1.786329 0.000000 33 H 1.786248 1.789574 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.256978 2.646544 0.393123 2 8 0 4.585984 1.288274 0.195170 3 6 0 3.547146 0.406997 0.065425 4 6 0 2.199145 0.720558 0.103632 5 6 0 1.241100 -0.294992 -0.042937 6 6 0 1.654626 -1.615088 -0.227135 7 6 0 3.007363 -1.929289 -0.264669 8 6 0 3.957495 -0.925637 -0.119410 9 8 0 5.275586 -1.225767 -0.154928 10 1 0 5.766625 -0.396431 -0.032989 11 1 0 3.353459 -2.947627 -0.405522 12 1 0 0.898554 -2.384784 -0.338224 13 6 0 -0.182963 0.054577 0.009932 14 7 0 -1.105604 -0.819942 -0.079715 15 6 0 -2.448727 -0.399262 -0.059981 16 6 0 -3.372413 -1.191285 0.629926 17 6 0 -4.708781 -0.822851 0.688874 18 6 0 -5.174137 0.322733 0.035725 19 6 0 -4.251611 1.091898 -0.674843 20 6 0 -2.906300 0.742295 -0.726932 21 1 0 -2.210902 1.336708 -1.312959 22 1 0 -4.593118 1.977737 -1.205527 23 6 0 -6.636460 0.687959 0.061252 24 1 0 -7.184925 0.173096 -0.735763 25 1 0 -7.098617 0.406023 1.011696 26 1 0 -6.779881 1.762632 -0.081703 27 1 0 -5.409885 -1.440347 1.245484 28 1 0 -3.013759 -2.086857 1.127544 29 1 0 -0.411938 1.122633 0.149484 30 1 0 1.871170 1.745562 0.248050 31 1 0 5.202344 3.181994 0.477582 32 1 0 3.686497 3.039578 -0.456707 33 1 0 3.676273 2.778677 1.313717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848826 0.1415393 0.1299403 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1163.4886076694 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/200911/Gau-4409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000009 0.000001 Ang= 0.00 deg. 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) = -785.476059170 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021304 -0.000000046 -0.000013693 2 8 0.000019199 0.000009614 0.000017921 3 6 -0.000023514 -0.000004688 -0.000015718 4 6 -0.000019386 0.000005558 0.000014276 5 6 0.000001023 0.000016365 -0.000004280 6 6 -0.000007786 0.000006745 -0.000002765 7 6 0.000001706 -0.000003261 0.000017392 8 6 -0.000034776 -0.000000142 0.000009679 9 8 0.000017775 0.000002372 -0.000042535 10 1 0.000020487 0.000001290 0.000028686 11 1 0.000000026 -0.000002741 -0.000004812 12 1 0.000006129 -0.000004342 -0.000002642 13 6 0.000042763 -0.000059852 0.000021252 14 7 -0.000053789 0.000005263 -0.000016088 15 6 0.000022574 0.000017911 -0.000013054 16 6 0.000006700 -0.000004085 -0.000012955 17 6 -0.000011093 -0.000011817 0.000010499 18 6 -0.000003463 0.000008169 -0.000005817 19 6 0.000006198 -0.000001666 -0.000001754 20 6 0.000000378 -0.000010357 0.000015129 21 1 -0.000000227 0.000001236 -0.000002313 22 1 -0.000001288 0.000000764 0.000001229 23 6 -0.000002240 -0.000007638 -0.000004311 24 1 0.000001030 -0.000000302 0.000000228 25 1 -0.000000592 -0.000001219 -0.000003243 26 1 0.000000697 -0.000001045 0.000000036 27 1 -0.000002683 -0.000002771 -0.000001646 28 1 -0.000001233 -0.000003792 0.000000348 29 1 -0.000001354 0.000021518 0.000000347 30 1 0.000001353 0.000004570 -0.000006816 31 1 0.000000236 0.000005828 0.000005142 32 1 -0.000002812 0.000005124 0.000007439 33 1 -0.000003340 0.000007438 0.000004837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059852 RMS 0.000014355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043484 RMS 0.000008849 Search for a local minimum. Step number 7 out of a maximum of 167 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 6 7 DE= -1.00D-07 DEPred=-1.25D-07 R= 8.05D-01 Trust test= 8.05D-01 RLast= 3.05D-03 DXMaxT set to 3.23D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00678 0.00928 0.01331 0.01404 0.01510 Eigenvalues --- 0.01807 0.01964 0.01990 0.02023 0.02060 Eigenvalues --- 0.02064 0.02088 0.02095 0.02100 0.02115 Eigenvalues --- 0.02120 0.02125 0.02131 0.02136 0.02143 Eigenvalues --- 0.02146 0.02162 0.02178 0.02184 0.03652 Eigenvalues --- 0.04482 0.07113 0.07179 0.10193 0.10601 Eigenvalues --- 0.14241 0.15074 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16019 0.16131 0.16173 0.16388 Eigenvalues --- 0.20707 0.22043 0.22362 0.22901 0.23346 Eigenvalues --- 0.23632 0.24037 0.24378 0.24773 0.24983 Eigenvalues --- 0.25031 0.25384 0.27145 0.30642 0.31731 Eigenvalues --- 0.33783 0.34174 0.34249 0.34289 0.34368 Eigenvalues --- 0.34384 0.34903 0.34907 0.34933 0.35075 Eigenvalues --- 0.35154 0.35203 0.35256 0.35678 0.36505 Eigenvalues --- 0.40027 0.41510 0.41685 0.41810 0.42844 Eigenvalues --- 0.44831 0.45083 0.45371 0.45694 0.46139 Eigenvalues --- 0.46470 0.46932 0.47400 0.50240 0.51675 Eigenvalues --- 0.52049 0.55475 0.69178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.27612314D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77848 0.20297 0.00729 0.00941 0.00185 Iteration 1 RMS(Cart)= 0.00026636 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66735 0.00000 -0.00001 0.00002 0.00001 2.66735 R2 2.05933 0.00000 0.00001 -0.00002 -0.00001 2.05932 R3 2.07193 0.00000 0.00000 -0.00001 -0.00001 2.07192 R4 2.07196 0.00000 0.00000 -0.00001 -0.00001 2.07195 R5 2.58600 -0.00004 -0.00003 -0.00003 -0.00005 2.58595 R6 2.61636 -0.00001 0.00000 -0.00003 -0.00003 2.61633 R7 2.65805 0.00000 0.00000 0.00001 0.00001 2.65806 R8 2.65281 0.00000 0.00000 0.00000 -0.00001 2.65281 R9 2.05195 0.00001 0.00001 0.00001 0.00001 2.05196 R10 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R11 2.77278 0.00000 0.00002 -0.00001 0.00001 2.77279 R12 2.62531 0.00000 0.00000 0.00000 0.00001 2.62532 R13 2.04965 0.00000 0.00001 0.00000 0.00001 2.04965 R14 2.62609 0.00001 0.00001 0.00000 0.00001 2.62610 R15 2.04984 -0.00001 0.00000 -0.00002 -0.00002 2.04982 R16 2.55547 -0.00004 -0.00001 -0.00006 -0.00007 2.55540 R17 1.83584 -0.00003 0.00000 -0.00006 -0.00006 1.83578 R18 2.40826 -0.00004 -0.00001 -0.00005 -0.00006 2.40820 R19 2.08097 0.00000 0.00002 -0.00003 -0.00001 2.08096 R20 2.65998 0.00002 0.00001 0.00003 0.00004 2.66002 R21 2.64323 0.00000 -0.00002 0.00003 0.00001 2.64324 R22 2.64383 -0.00001 0.00000 -0.00003 -0.00002 2.64380 R23 2.62196 -0.00001 0.00001 -0.00005 -0.00003 2.62192 R24 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 R25 2.64259 0.00001 0.00000 0.00002 0.00002 2.64261 R26 2.05508 0.00000 0.00000 -0.00001 0.00000 2.05508 R27 2.63722 0.00000 0.00000 -0.00001 -0.00001 2.63721 R28 2.84868 0.00000 0.00000 0.00001 0.00001 2.84869 R29 2.62855 0.00000 0.00001 -0.00001 -0.00001 2.62855 R30 2.05534 0.00000 0.00000 0.00000 0.00000 2.05534 R31 2.05306 0.00000 0.00000 0.00000 0.00000 2.05306 R32 2.07107 0.00000 0.00000 0.00000 0.00001 2.07107 R33 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R34 2.06658 0.00000 0.00000 0.00000 0.00000 2.06657 A1 1.85614 0.00000 0.00002 -0.00006 -0.00004 1.85609 A2 1.93642 0.00000 -0.00001 0.00001 0.00000 1.93641 A3 1.93603 0.00000 -0.00001 0.00001 0.00000 1.93604 A4 1.91273 0.00000 0.00000 0.00000 0.00000 1.91273 A5 1.91258 0.00000 0.00000 0.00001 0.00001 1.91259 A6 1.90924 0.00001 -0.00001 0.00004 0.00004 1.90927 A7 2.04436 -0.00004 -0.00001 -0.00012 -0.00012 2.04424 A8 2.20265 -0.00002 0.00001 -0.00010 -0.00009 2.20256 A9 1.98355 0.00002 0.00000 0.00009 0.00009 1.98363 A10 2.09698 0.00000 -0.00001 0.00001 0.00000 2.09698 A11 2.09179 0.00000 0.00000 0.00002 0.00002 2.09181 A12 2.10777 0.00000 0.00000 0.00000 0.00000 2.10777 A13 2.08362 0.00000 0.00000 -0.00002 -0.00002 2.08361 A14 2.08963 0.00000 0.00001 -0.00003 -0.00002 2.08960 A15 2.07858 0.00000 -0.00001 0.00003 0.00002 2.07860 A16 2.11496 0.00000 0.00000 0.00000 0.00000 2.11495 A17 2.10137 0.00000 -0.00001 0.00003 0.00002 2.10139 A18 2.06943 -0.00001 0.00000 -0.00004 -0.00004 2.06940 A19 2.11238 0.00000 0.00001 0.00001 0.00002 2.11240 A20 2.09390 -0.00001 0.00000 -0.00002 -0.00002 2.09389 A21 2.12528 0.00000 0.00001 -0.00001 0.00001 2.12529 A22 2.06400 0.00000 -0.00002 0.00003 0.00001 2.06401 A23 2.09270 0.00000 0.00000 -0.00001 0.00000 2.09270 A24 2.09218 0.00001 -0.00001 0.00005 0.00004 2.09222 A25 2.09830 -0.00001 0.00001 -0.00004 -0.00004 2.09827 A26 1.87539 0.00001 0.00001 0.00005 0.00006 1.87545 A27 2.13724 0.00000 0.00002 -0.00002 0.00000 2.13724 A28 2.02355 0.00000 -0.00003 0.00004 0.00001 2.02356 A29 2.12227 0.00000 0.00002 -0.00002 0.00000 2.12227 A30 2.07687 0.00001 -0.00005 0.00011 0.00007 2.07694 A31 2.05761 0.00000 0.00006 -0.00010 -0.00003 2.05757 A32 2.15226 0.00000 -0.00009 0.00013 0.00005 2.15231 A33 2.07279 0.00000 0.00002 -0.00003 -0.00001 2.07278 A34 2.10208 0.00000 -0.00003 0.00005 0.00002 2.10210 A35 2.06586 0.00000 0.00006 -0.00009 -0.00003 2.06583 A36 2.11512 0.00000 -0.00003 0.00004 0.00001 2.11513 A37 2.11555 0.00000 0.00002 -0.00003 -0.00001 2.11554 A38 2.08508 0.00000 -0.00002 0.00002 0.00000 2.08508 A39 2.08251 0.00000 0.00000 0.00001 0.00001 2.08252 A40 2.05935 0.00000 0.00000 0.00000 0.00000 2.05934 A41 2.10992 0.00000 0.00000 0.00000 0.00001 2.10992 A42 2.11337 0.00000 0.00000 0.00000 0.00000 2.11337 A43 2.11752 0.00000 -0.00002 0.00002 0.00000 2.11752 A44 2.08261 0.00000 0.00001 -0.00001 0.00001 2.08262 A45 2.08302 0.00000 0.00000 -0.00001 -0.00001 2.08301 A46 2.09850 0.00000 0.00000 0.00000 0.00001 2.09851 A47 2.08774 0.00000 -0.00003 0.00006 0.00003 2.08777 A48 2.09642 0.00000 0.00003 -0.00006 -0.00003 2.09639 A49 1.93834 0.00000 0.00000 -0.00002 -0.00001 1.93833 A50 1.94135 0.00000 0.00001 0.00001 0.00001 1.94137 A51 1.94239 0.00000 -0.00001 0.00001 0.00001 1.94239 A52 1.87483 0.00000 0.00000 0.00000 0.00000 1.87484 A53 1.87650 0.00000 0.00000 0.00000 -0.00001 1.87649 A54 1.88754 0.00000 0.00000 0.00000 0.00000 1.88754 D1 3.13658 0.00000 0.00005 -0.00016 -0.00011 3.13646 D2 -1.06776 0.00000 0.00006 -0.00020 -0.00015 -1.06790 D3 1.05812 0.00000 0.00004 -0.00014 -0.00010 1.05802 D4 0.00546 0.00000 -0.00006 0.00020 0.00015 0.00560 D5 -3.13446 0.00000 -0.00005 0.00018 0.00013 -3.13433 D6 -3.14010 0.00000 0.00001 0.00002 0.00004 -3.14006 D7 -0.00067 0.00000 0.00000 0.00001 0.00001 -0.00066 D8 -0.00028 0.00000 0.00001 0.00005 0.00006 -0.00023 D9 3.13915 0.00000 0.00000 0.00003 0.00002 3.13917 D10 3.14063 0.00000 -0.00001 0.00000 -0.00001 3.14063 D11 -0.00078 0.00000 0.00000 -0.00001 -0.00001 -0.00078 D12 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00058 D13 -3.14080 0.00000 0.00000 -0.00003 -0.00002 -3.14082 D14 -0.00064 0.00000 -0.00001 -0.00005 -0.00007 -0.00071 D15 3.13392 0.00000 -0.00001 -0.00004 -0.00005 3.13386 D16 -3.14010 0.00000 0.00000 -0.00004 -0.00004 -3.14014 D17 -0.00554 0.00000 0.00000 -0.00002 -0.00002 -0.00556 D18 0.00126 0.00000 0.00001 0.00004 0.00005 0.00131 D19 3.14148 0.00000 0.00000 0.00000 0.00000 3.14147 D20 -3.13315 0.00000 0.00001 0.00002 0.00003 -3.13312 D21 0.00707 0.00000 -0.00001 -0.00001 -0.00002 0.00705 D22 -3.10806 -0.00001 -0.00033 0.00021 -0.00013 -3.10819 D23 0.01629 0.00002 0.00004 0.00052 0.00056 0.01685 D24 0.02639 -0.00001 -0.00033 0.00022 -0.00011 0.02628 D25 -3.13244 0.00002 0.00004 0.00053 0.00057 -3.13187 D26 -0.00094 0.00000 0.00000 -0.00001 -0.00001 -0.00095 D27 3.14041 0.00000 -0.00001 -0.00001 -0.00002 3.14038 D28 -3.14112 0.00000 0.00001 0.00003 0.00004 -3.14108 D29 0.00023 0.00000 0.00000 0.00003 0.00003 0.00025 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 3.14141 0.00000 -0.00001 0.00001 0.00000 3.14141 D32 -3.14135 0.00000 0.00001 0.00000 0.00001 -3.14134 D33 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D34 0.00341 0.00000 -0.00004 0.00006 0.00002 0.00343 D35 -3.13800 0.00000 -0.00003 0.00005 0.00002 -3.13798 D36 -3.10901 0.00002 0.00027 0.00021 0.00048 -3.10852 D37 0.05079 -0.00001 -0.00012 -0.00012 -0.00024 0.05055 D38 -2.47007 0.00000 0.00032 -0.00037 -0.00005 -2.47012 D39 0.70673 0.00000 0.00032 -0.00044 -0.00012 0.70661 D40 3.13604 0.00000 0.00002 -0.00008 -0.00006 3.13598 D41 0.01136 0.00000 0.00003 -0.00013 -0.00010 0.01126 D42 -0.03911 0.00000 0.00002 -0.00001 0.00001 -0.03910 D43 3.11939 0.00000 0.00003 -0.00006 -0.00003 3.11936 D44 3.13067 0.00000 -0.00002 0.00009 0.00007 3.13074 D45 0.02388 0.00000 -0.00006 0.00010 0.00004 0.02392 D46 0.02458 0.00000 -0.00002 0.00002 0.00000 0.02457 D47 -3.08222 0.00000 -0.00006 0.00003 -0.00003 -3.08225 D48 0.02988 0.00000 0.00000 -0.00003 -0.00002 0.02986 D49 -3.12144 0.00000 0.00001 -0.00004 -0.00003 -3.12147 D50 -3.12911 0.00000 -0.00001 0.00003 0.00002 -3.12909 D51 0.00276 0.00000 -0.00001 0.00001 0.00001 0.00276 D52 -0.00526 0.00000 -0.00003 0.00005 0.00002 -0.00524 D53 3.10099 0.00000 -0.00001 0.00006 0.00004 3.10103 D54 -3.13714 0.00000 -0.00003 0.00006 0.00003 -3.13711 D55 -0.03089 0.00000 -0.00002 0.00007 0.00005 -0.03084 D56 -0.00943 0.00000 0.00002 -0.00004 -0.00001 -0.00944 D57 3.12290 0.00000 0.00002 -0.00002 0.00000 3.12290 D58 -3.11561 0.00000 0.00001 -0.00005 -0.00003 -3.11564 D59 0.01672 0.00000 0.00001 -0.00003 -0.00002 0.01671 D60 -1.49190 0.00000 -0.00001 -0.00005 -0.00006 -1.49196 D61 0.59530 0.00000 0.00000 -0.00006 -0.00006 0.59524 D62 2.70131 0.00000 0.00000 -0.00005 -0.00005 2.70126 D63 1.61325 0.00000 0.00001 -0.00005 -0.00004 1.61321 D64 -2.58274 0.00000 0.00002 -0.00006 -0.00004 -2.58277 D65 -0.47672 0.00000 0.00001 -0.00004 -0.00003 -0.47675 D66 -0.00042 0.00000 0.00000 0.00000 0.00001 -0.00042 D67 3.10620 0.00000 0.00004 -0.00001 0.00003 3.10623 D68 -3.13275 0.00000 0.00000 -0.00001 -0.00001 -3.13276 D69 -0.02612 0.00000 0.00004 -0.00003 0.00001 -0.02611 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.970244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 -DE/DX = 0.0 ! ! R2 R(1,31) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3685 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3845 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4066 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4038 -DE/DX = 0.0 ! ! R9 R(4,30) 1.0858 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,13) 1.4673 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3893 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0846 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3897 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0847 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3523 -DE/DX = 0.0 ! ! R17 R(9,10) 0.9715 -DE/DX = 0.0 ! ! R18 R(13,14) 1.2744 -DE/DX = 0.0 ! ! R19 R(13,29) 1.1012 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4076 -DE/DX = 0.0 ! ! R21 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R22 R(15,20) 1.3991 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3875 -DE/DX = 0.0 ! ! R24 R(16,28) 1.0855 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3984 -DE/DX = 0.0 ! ! R26 R(17,27) 1.0875 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3956 -DE/DX = 0.0 ! ! R28 R(18,23) 1.5075 -DE/DX = 0.0 ! ! R29 R(19,20) 1.391 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0876 -DE/DX = 0.0 ! ! R31 R(20,21) 1.0864 -DE/DX = 0.0 ! ! R32 R(23,24) 1.096 -DE/DX = 0.0 ! ! R33 R(23,25) 1.0938 -DE/DX = 0.0 ! ! R34 R(23,26) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,31) 106.3488 -DE/DX = 0.0 ! ! A2 A(2,1,32) 110.9486 -DE/DX = 0.0 ! ! A3 A(2,1,33) 110.9265 -DE/DX = 0.0 ! ! A4 A(31,1,32) 109.5916 -DE/DX = 0.0 ! ! A5 A(31,1,33) 109.5829 -DE/DX = 0.0 ! ! A6 A(32,1,33) 109.3912 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1332 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.2027 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.649 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.1482 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.8507 -DE/DX = 0.0 ! ! A12 A(3,4,30) 120.7663 -DE/DX = 0.0 ! ! A13 A(5,4,30) 119.3829 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.7267 -DE/DX = 0.0 ! ! A15 A(4,5,13) 119.0939 -DE/DX = 0.0 ! ! A16 A(6,5,13) 121.1781 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.3997 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.5699 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.0304 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.9718 -DE/DX = 0.0 ! ! A21 A(6,7,11) 121.7698 -DE/DX = 0.0 ! ! A22 A(8,7,11) 118.2584 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.9028 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.8732 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.224 -DE/DX = 0.0 ! ! A26 A(8,9,10) 107.4518 -DE/DX = 0.0 ! ! A27 A(5,13,14) 122.4546 -DE/DX = 0.0 ! ! A28 A(5,13,29) 115.9408 -DE/DX = 0.0 ! ! A29 A(14,13,29) 121.597 -DE/DX = 0.0 ! ! A30 A(13,14,15) 118.9959 -DE/DX = 0.0 ! ! A31 A(14,15,16) 117.8921 -DE/DX = 0.0 ! ! A32 A(14,15,20) 123.3156 -DE/DX = 0.0 ! ! A33 A(16,15,20) 118.7624 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.4402 -DE/DX = 0.0 ! ! A35 A(15,16,28) 118.3652 -DE/DX = 0.0 ! ! A36 A(17,16,28) 121.1873 -DE/DX = 0.0 ! ! A37 A(16,17,18) 121.2122 -DE/DX = 0.0 ! ! A38 A(16,17,27) 119.4662 -DE/DX = 0.0 ! ! A39 A(18,17,27) 119.3192 -DE/DX = 0.0 ! ! A40 A(17,18,19) 117.9918 -DE/DX = 0.0 ! ! A41 A(17,18,23) 120.8894 -DE/DX = 0.0 ! ! A42 A(19,18,23) 121.0872 -DE/DX = 0.0 ! ! A43 A(18,19,20) 121.3247 -DE/DX = 0.0 ! ! A44 A(18,19,22) 119.325 -DE/DX = 0.0 ! ! A45 A(20,19,22) 119.3481 -DE/DX = 0.0 ! ! A46 A(15,20,19) 120.2351 -DE/DX = 0.0 ! ! A47 A(15,20,21) 119.6188 -DE/DX = 0.0 ! ! A48 A(19,20,21) 120.116 -DE/DX = 0.0 ! ! A49 A(18,23,24) 111.0588 -DE/DX = 0.0 ! ! A50 A(18,23,25) 111.2314 -DE/DX = 0.0 ! ! A51 A(18,23,26) 111.2905 -DE/DX = 0.0 ! ! A52 A(24,23,25) 107.4201 -DE/DX = 0.0 ! ! A53 A(24,23,26) 107.5153 -DE/DX = 0.0 ! ! A54 A(25,23,26) 108.148 -DE/DX = 0.0 ! ! D1 D(31,1,2,3) 179.7127 -DE/DX = 0.0 ! ! D2 D(32,1,2,3) -61.178 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 60.6259 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.3126 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.5912 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9144 -DE/DX = 0.0 ! ! D7 D(2,3,4,30) -0.0382 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0163 -DE/DX = 0.0 ! ! D9 D(8,3,4,30) 179.8599 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.9451 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.0445 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0348 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -179.9547 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0368 -DE/DX = 0.0 ! ! D15 D(3,4,5,13) 179.5602 -DE/DX = 0.0 ! ! D16 D(30,4,5,6) -179.9147 -DE/DX = 0.0 ! ! D17 D(30,4,5,13) -0.3177 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0722 -DE/DX = 0.0 ! ! D19 D(4,5,6,12) 179.9933 -DE/DX = 0.0 ! ! D20 D(13,5,6,7) -179.5163 -DE/DX = 0.0 ! ! D21 D(13,5,6,12) 0.4049 -DE/DX = 0.0 ! ! D22 D(4,5,13,14) -178.0787 -DE/DX = 0.0 ! ! D23 D(4,5,13,29) 0.9334 -DE/DX = 0.0 ! ! D24 D(6,5,13,14) 1.5123 -DE/DX = 0.0 ! ! D25 D(6,5,13,29) -179.4756 -DE/DX = 0.0 ! ! D26 D(5,6,7,8) -0.0538 -DE/DX = 0.0 ! ! D27 D(5,6,7,11) 179.9321 -DE/DX = 0.0 ! ! D28 D(12,6,7,8) -179.973 -DE/DX = 0.0 ! ! D29 D(12,6,7,11) 0.013 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0003 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 179.9898 -DE/DX = 0.0 ! ! D32 D(11,7,8,3) -179.9862 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) 0.0033 -DE/DX = 0.0 ! ! D34 D(3,8,9,10) 0.1953 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -179.7942 -DE/DX = 0.0 ! ! D36 D(5,13,14,15) -178.1329 -DE/DX = 0.0 ! ! D37 D(29,13,14,15) 2.9101 -DE/DX = 0.0 ! ! D38 D(13,14,15,16) -141.5246 -DE/DX = 0.0 ! ! D39 D(13,14,15,20) 40.4926 -DE/DX = 0.0 ! ! D40 D(14,15,16,17) 179.6818 -DE/DX = 0.0 ! ! D41 D(14,15,16,28) 0.6508 -DE/DX = 0.0 ! ! D42 D(20,15,16,17) -2.2411 -DE/DX = 0.0 ! ! D43 D(20,15,16,28) 178.7279 -DE/DX = 0.0 ! ! D44 D(14,15,20,19) 179.3743 -DE/DX = 0.0 ! ! D45 D(14,15,20,21) 1.368 -DE/DX = 0.0 ! ! D46 D(16,15,20,19) 1.4082 -DE/DX = 0.0 ! ! D47 D(16,15,20,21) -176.5982 -DE/DX = 0.0 ! ! D48 D(15,16,17,18) 1.7121 -DE/DX = 0.0 ! ! D49 D(15,16,17,27) -178.8454 -DE/DX = 0.0 ! ! D50 D(28,16,17,18) -179.2845 -DE/DX = 0.0 ! ! D51 D(28,16,17,27) 0.158 -DE/DX = 0.0 ! ! D52 D(16,17,18,19) -0.3016 -DE/DX = 0.0 ! ! D53 D(16,17,18,23) 177.6736 -DE/DX = 0.0 ! ! D54 D(27,17,18,19) -179.7449 -DE/DX = 0.0 ! ! D55 D(27,17,18,23) -1.7697 -DE/DX = 0.0 ! ! D56 D(17,18,19,20) -0.5401 -DE/DX = 0.0 ! ! D57 D(17,18,19,22) 178.929 -DE/DX = 0.0 ! ! D58 D(23,18,19,20) -178.5111 -DE/DX = 0.0 ! ! D59 D(23,18,19,22) 0.9581 -DE/DX = 0.0 ! ! D60 D(17,18,23,24) -85.4795 -DE/DX = 0.0 ! ! D61 D(17,18,23,25) 34.1079 -DE/DX = 0.0 ! ! D62 D(17,18,23,26) 154.7735 -DE/DX = 0.0 ! ! D63 D(19,18,23,24) 92.4327 -DE/DX = 0.0 ! ! D64 D(19,18,23,25) -147.9799 -DE/DX = 0.0 ! ! D65 D(19,18,23,26) -27.3143 -DE/DX = 0.0 ! ! D66 D(18,19,20,15) -0.0241 -DE/DX = 0.0 ! ! D67 D(18,19,20,21) 177.9723 -DE/DX = 0.0 ! ! D68 D(22,19,20,15) -179.4931 -DE/DX = 0.0 ! ! D69 D(22,19,20,21) -1.4967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013774 0.041857 0.029418 2 8 0 0.000383 0.008489 1.440451 3 6 0 1.224418 0.000574 2.052287 4 6 0 2.455344 0.028303 1.419088 5 6 0 3.633870 0.013903 2.181678 6 6 0 3.556417 -0.027537 3.574469 7 6 0 2.321031 -0.056083 4.209319 8 6 0 1.153087 -0.042286 3.456401 9 8 0 -0.052143 -0.070142 4.069059 10 1 0 -0.732026 -0.057701 3.375236 11 1 0 2.234959 -0.089542 5.290109 12 1 0 4.478697 -0.038151 4.145174 13 6 0 4.929455 0.033902 1.493194 14 7 0 6.037910 -0.013588 2.120216 15 6 0 7.238866 0.050077 1.388784 16 6 0 8.304491 -0.752435 1.809363 17 6 0 9.510275 -0.736172 1.123127 18 6 0 9.705795 0.102541 0.021377 19 6 0 8.647438 0.921648 -0.374252 20 6 0 7.428232 0.901655 0.295026 21 1 0 6.628473 1.571222 -0.008945 22 1 0 8.781629 1.595283 -1.217562 23 6 0 11.035563 0.152480 -0.686899 24 1 0 11.716152 0.858463 -0.197493 25 1 0 11.522580 -0.826923 -0.684649 26 1 0 10.920184 0.473131 -1.726032 27 1 0 10.322035 -1.380502 1.452592 28 1 0 8.157029 -1.395249 2.671540 29 1 0 4.889975 0.075726 0.393494 30 1 0 2.522122 0.059171 0.335739 31 1 0 -1.062429 0.037995 -0.267002 32 1 0 0.471073 0.950734 -0.346086 33 1 0 0.489405 -0.838251 -0.388186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411499 0.000000 3 C 2.372092 1.368454 0.000000 4 C 2.833356 2.455133 1.384518 0.000000 5 C 4.235364 3.708325 2.412961 1.403808 0.000000 6 C 5.031746 4.147373 2.784969 2.420981 1.395559 7 C 4.788787 3.613337 2.420447 2.794737 2.416563 8 C 3.621168 2.322791 1.406578 2.418988 2.789689 9 O 4.041376 2.630308 2.387881 3.649593 4.141976 10 H 3.423492 2.069830 2.362470 3.740754 4.526672 11 H 5.722669 4.452281 3.393053 3.879080 3.410279 12 H 6.093287 5.231921 3.869369 3.395574 2.138167 13 C 5.155406 4.929419 3.747132 2.475227 1.467293 14 N 6.402920 6.075714 4.813993 3.650770 2.404983 15 C 7.378938 7.238787 6.051139 4.783668 3.691339 16 C 8.543572 8.347053 7.124147 5.913915 4.747693 17 C 9.618161 9.544278 8.370278 7.102398 6.017912 18 C 9.719762 9.809059 8.721741 7.384318 6.445388 19 C 8.715134 8.882486 7.863695 6.508161 5.700231 20 C 7.496215 7.568532 6.510547 5.172608 4.329519 21 H 6.816147 6.962360 5.993281 4.672781 4.023893 22 H 9.018159 9.310920 8.387279 7.030593 6.368282 23 C 11.073084 11.239286 10.187482 8.835766 7.939332 24 H 11.760506 11.860209 10.764478 9.437429 8.467409 25 H 11.591036 11.746275 10.687737 9.347293 8.435316 26 H 11.082375 11.379128 10.416664 9.041193 8.280788 27 H 10.529837 10.414698 9.221369 7.991913 6.870769 28 H 8.706784 8.367612 7.098795 6.008689 4.762839 29 H 4.917362 5.000875 4.024122 2.642257 2.186144 30 H 2.554388 2.753566 2.152674 1.085844 2.155348 31 H 1.089751 2.011426 3.257325 3.900989 5.296398 32 H 1.096419 2.073906 2.687475 2.811414 4.155783 33 H 1.096436 2.073650 2.683240 2.807502 4.149461 6 7 8 9 10 6 C 0.000000 7 C 1.389255 0.000000 8 C 2.406274 1.389666 0.000000 9 O 3.642545 2.377356 1.352296 0.000000 10 H 4.293175 3.164942 1.886922 0.971487 0.000000 11 H 2.166452 1.084728 2.129593 2.592716 3.531396 12 H 1.084628 2.158694 3.396190 4.531592 5.267336 13 C 2.494136 3.766870 4.256870 5.609119 5.966812 14 N 2.876258 4.263960 5.064357 6.394523 6.885424 15 C 4.282952 5.670255 6.428086 7.768986 8.215397 16 C 5.117156 6.484326 7.372898 8.683609 9.197459 17 C 6.477628 7.853173 8.704495 10.028057 10.508903 18 C 7.103256 8.491100 9.217873 10.565553 10.964587 19 C 6.512438 7.873278 8.471622 9.818827 10.148504 20 C 5.158400 6.505571 7.089623 8.434673 8.774843 21 H 4.983414 6.244672 6.677715 7.997175 8.263354 22 H 7.273235 8.597522 9.095176 10.428687 10.692791 23 C 8.609837 9.997976 10.717659 12.066728 12.450754 24 H 9.032938 10.417519 11.213414 12.552232 12.983101 25 H 9.068565 10.450532 11.193317 12.535735 12.932507 26 H 9.086861 10.462022 11.068851 12.420554 12.731014 27 H 7.218481 8.565611 9.480278 10.778984 11.297727 28 H 4.883804 6.181990 7.176470 8.432049 9.016625 29 H 3.450746 4.601888 4.833184 6.160810 6.365178 30 H 3.400979 3.880509 3.409264 4.536655 4.454401 31 H 6.007905 5.611961 4.333438 4.453515 3.658445 32 H 5.084006 5.018739 3.988751 4.561737 4.038889 33 H 5.076067 5.010359 3.981819 4.555249 4.032927 11 12 13 14 15 11 H 0.000000 12 H 2.519499 0.000000 13 C 4.657479 2.690980 0.000000 14 N 4.951407 2.555818 1.274396 0.000000 15 C 6.346568 3.901795 2.311827 1.407601 0.000000 16 C 7.028103 4.539043 3.479821 2.404145 1.398738 17 C 8.409048 5.910734 4.659815 3.684241 2.418275 18 C 9.143841 6.659434 4.998438 4.227528 2.821045 19 C 8.615531 6.222927 4.254274 3.729165 2.419092 20 C 7.273473 4.940307 2.903875 2.470219 1.399053 21 H 7.081036 4.946546 2.739788 2.719138 2.154091 22 H 9.383352 7.066984 4.962394 4.610555 3.400120 23 C 10.641139 8.147255 6.484707 5.734458 4.328262 24 H 10.995704 8.487840 7.042555 6.194730 4.818283 25 H 11.068034 8.577042 6.996665 6.213725 4.839262 26 H 11.179265 8.730706 6.815070 6.234350 4.840780 27 H 9.043999 6.572404 5.575133 4.546196 3.399493 28 H 6.605504 4.188488 3.721318 2.589133 2.139499 29 H 5.572546 3.775874 1.101204 2.075404 2.551186 30 H 4.964913 4.283626 2.671253 3.943402 4.832873 31 H 6.463011 7.083584 6.245076 7.491080 8.464826 32 H 5.996679 6.100029 4.909247 6.164595 7.044429 33 H 5.987534 6.091466 4.900437 6.144758 7.035764 16 17 18 19 20 16 C 0.000000 17 C 1.387480 0.000000 18 C 2.427248 1.398399 0.000000 19 C 2.772785 2.394785 1.395556 0.000000 20 C 2.407708 2.775451 2.429149 1.390970 0.000000 21 H 3.393326 3.861403 3.409965 2.152119 1.086431 22 H 3.860274 3.383109 2.148797 1.087641 2.144930 23 C 3.809062 2.528319 1.507458 2.528341 3.812910 24 H 4.273394 3.025358 2.158902 3.074450 4.316330 25 H 4.072069 2.706596 2.159417 3.379391 4.550982 26 H 4.565401 3.401171 2.159980 2.682135 4.057344 27 H 2.142951 1.087503 2.151172 3.382532 3.862939 28 H 1.085498 2.159454 3.415468 3.858155 3.384484 29 H 3.788067 4.747495 4.830250 3.927282 2.671067 30 H 6.022131 7.077205 7.190679 6.226351 4.978087 31 H 9.626798 10.691765 10.772278 9.750582 8.552958 32 H 8.301155 9.311896 9.280871 8.176466 6.986808 33 H 8.118629 9.147162 9.273331 8.345714 7.186192 21 22 23 24 25 21 H 0.000000 22 H 2.469295 0.000000 23 C 4.679199 2.728278 0.000000 24 H 5.140823 3.192941 1.095961 0.000000 25 H 5.491809 3.696470 1.093810 1.765026 0.000000 26 H 4.751103 2.468032 1.093585 1.765922 1.771299 27 H 4.948855 4.284607 2.727008 3.111158 2.513077 28 H 4.280355 4.945556 4.686207 5.096855 4.786851 29 H 2.328269 4.477669 6.240304 6.896277 6.780016 30 H 4.389444 6.629767 8.575149 9.244101 9.101351 31 H 7.846486 10.011702 12.105818 12.805082 12.621607 32 H 6.197761 8.380946 10.600086 11.246440 11.198683 33 H 6.605871 8.681643 10.596803 11.355838 11.037163 26 27 28 29 30 26 H 0.000000 27 H 3.727920 0.000000 28 H 5.519467 2.484614 0.000000 29 H 6.404197 5.722723 4.245810 0.000000 30 H 8.657350 8.009910 6.270844 2.368615 0.000000 31 H 12.078953 11.600653 9.782005 5.989056 3.634934 32 H 10.550653 10.281602 8.583916 4.565010 2.338070 33 H 10.597674 10.018138 8.274335 4.561950 2.336958 31 32 33 31 H 0.000000 32 H 1.786329 0.000000 33 H 1.786248 1.789574 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.256978 2.646544 0.393123 2 8 0 4.585984 1.288274 0.195170 3 6 0 3.547146 0.406997 0.065425 4 6 0 2.199145 0.720558 0.103632 5 6 0 1.241100 -0.294992 -0.042937 6 6 0 1.654626 -1.615088 -0.227135 7 6 0 3.007363 -1.929289 -0.264669 8 6 0 3.957495 -0.925637 -0.119410 9 8 0 5.275586 -1.225767 -0.154928 10 1 0 5.766625 -0.396431 -0.032989 11 1 0 3.353459 -2.947627 -0.405522 12 1 0 0.898554 -2.384784 -0.338224 13 6 0 -0.182963 0.054577 0.009932 14 7 0 -1.105604 -0.819942 -0.079715 15 6 0 -2.448727 -0.399262 -0.059981 16 6 0 -3.372413 -1.191285 0.629926 17 6 0 -4.708781 -0.822851 0.688874 18 6 0 -5.174137 0.322733 0.035725 19 6 0 -4.251611 1.091898 -0.674843 20 6 0 -2.906300 0.742295 -0.726932 21 1 0 -2.210902 1.336708 -1.312959 22 1 0 -4.593118 1.977737 -1.205527 23 6 0 -6.636460 0.687959 0.061252 24 1 0 -7.184925 0.173096 -0.735763 25 1 0 -7.098617 0.406023 1.011696 26 1 0 -6.779881 1.762632 -0.081703 27 1 0 -5.409885 -1.440347 1.245484 28 1 0 -3.013759 -2.086857 1.127544 29 1 0 -0.411938 1.122633 0.149484 30 1 0 1.871170 1.745562 0.248050 31 1 0 5.202344 3.181994 0.477582 32 1 0 3.686497 3.039578 -0.456707 33 1 0 3.676273 2.778677 1.313717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848826 0.1415393 0.1299403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68859 -19.66777 -14.75355 -10.61501 -10.61430 Alpha occ. eigenvalues -- -10.61390 -10.59356 -10.57313 -10.56159 -10.55467 Alpha occ. eigenvalues -- -10.55096 -10.54881 -10.54802 -10.54483 -10.54367 Alpha occ. eigenvalues -- -10.54238 -10.54018 -10.53885 -1.21297 -1.17682 Alpha occ. eigenvalues -- -1.03994 -0.96258 -0.94549 -0.87238 -0.85658 Alpha occ. eigenvalues -- -0.84557 -0.83472 -0.80309 -0.77177 -0.72499 Alpha occ. eigenvalues -- -0.69780 -0.68906 -0.66657 -0.63880 -0.63715 Alpha occ. eigenvalues -- -0.60138 -0.57156 -0.56616 -0.56463 -0.54034 Alpha occ. eigenvalues -- -0.52810 -0.52115 -0.51746 -0.49874 -0.49316 Alpha occ. eigenvalues -- -0.48961 -0.48228 -0.47807 -0.46409 -0.45458 Alpha occ. eigenvalues -- -0.45225 -0.43635 -0.42525 -0.41730 -0.41169 Alpha occ. eigenvalues -- -0.40606 -0.40424 -0.39198 -0.36810 -0.32974 Alpha occ. eigenvalues -- -0.29952 -0.29752 -0.27689 -0.24740 Alpha virt. eigenvalues -- -0.01311 0.04023 0.04081 0.05723 0.11026 Alpha virt. eigenvalues -- 0.11877 0.13305 0.14707 0.16212 0.17075 Alpha virt. eigenvalues -- 0.17400 0.18753 0.19548 0.19982 0.20278 Alpha virt. eigenvalues -- 0.20458 0.21971 0.22595 0.22964 0.23825 Alpha virt. eigenvalues -- 0.24098 0.25421 0.25884 0.27051 0.27975 Alpha virt. eigenvalues -- 0.29502 0.31399 0.33706 0.35267 0.37226 Alpha virt. eigenvalues -- 0.37743 0.39281 0.40282 0.40485 0.41562 Alpha virt. eigenvalues -- 0.44735 0.49517 0.53526 0.55008 0.55324 Alpha virt. eigenvalues -- 0.55642 0.56343 0.56767 0.57242 0.57779 Alpha virt. eigenvalues -- 0.58154 0.59084 0.60299 0.61200 0.62143 Alpha virt. eigenvalues -- 0.62597 0.63001 0.63999 0.65141 0.65399 Alpha virt. eigenvalues -- 0.65814 0.66265 0.67201 0.67802 0.68321 Alpha virt. eigenvalues -- 0.69074 0.69611 0.70649 0.71435 0.72410 Alpha virt. eigenvalues -- 0.73707 0.76512 0.77063 0.77976 0.78923 Alpha virt. eigenvalues -- 0.79427 0.80846 0.81232 0.83950 0.84752 Alpha virt. eigenvalues -- 0.87104 0.87930 0.88146 0.89748 0.90729 Alpha virt. eigenvalues -- 0.91339 0.91534 0.92449 0.92948 0.93523 Alpha virt. eigenvalues -- 0.94299 0.95393 0.96289 0.97213 0.97428 Alpha virt. eigenvalues -- 0.98033 0.99273 1.00260 1.01963 1.02264 Alpha virt. eigenvalues -- 1.03067 1.03750 1.05107 1.05899 1.05963 Alpha virt. eigenvalues -- 1.07905 1.10509 1.12613 1.13092 1.13820 Alpha virt. eigenvalues -- 1.14849 1.16639 1.19031 1.20107 1.23053 Alpha virt. eigenvalues -- 1.24127 1.26545 1.26904 1.27743 1.29107 Alpha virt. eigenvalues -- 1.30964 1.34384 1.36564 1.38030 1.39094 Alpha virt. eigenvalues -- 1.40264 1.41023 1.43309 1.45379 1.45469 Alpha virt. eigenvalues -- 1.47944 1.48678 1.49555 1.51422 1.52327 Alpha virt. eigenvalues -- 1.53775 1.54764 1.55415 1.55687 1.57366 Alpha virt. eigenvalues -- 1.58301 1.66862 1.70025 1.73514 1.76727 Alpha virt. eigenvalues -- 1.78273 1.80217 1.83630 1.83715 1.85173 Alpha virt. eigenvalues -- 1.86992 1.87772 1.89139 1.90558 1.91370 Alpha virt. eigenvalues -- 1.92862 1.93485 1.95217 1.96100 1.97525 Alpha virt. eigenvalues -- 1.98324 1.99901 2.02312 2.02888 2.04800 Alpha virt. eigenvalues -- 2.06264 2.06794 2.10513 2.11250 2.11782 Alpha virt. eigenvalues -- 2.14446 2.15470 2.16195 2.16919 2.17843 Alpha virt. eigenvalues -- 2.19986 2.23867 2.26061 2.26665 2.27570 Alpha virt. eigenvalues -- 2.28938 2.29877 2.32245 2.33029 2.34394 Alpha virt. eigenvalues -- 2.35260 2.35467 2.35902 2.38312 2.40120 Alpha virt. eigenvalues -- 2.41608 2.44089 2.47990 2.48193 2.49709 Alpha virt. eigenvalues -- 2.53002 2.54446 2.60079 2.62724 2.62847 Alpha virt. eigenvalues -- 2.64162 2.67211 2.68364 2.69731 2.71178 Alpha virt. eigenvalues -- 2.71778 2.74500 2.77991 2.79345 2.82374 Alpha virt. eigenvalues -- 2.84434 2.87107 2.88676 2.93609 2.94119 Alpha virt. eigenvalues -- 2.97403 3.01361 3.06568 3.13664 3.22121 Alpha virt. eigenvalues -- 3.29591 3.44731 3.46985 3.96662 4.09541 Alpha virt. eigenvalues -- 4.12397 4.12897 4.14770 4.15606 4.16543 Alpha virt. eigenvalues -- 4.21086 4.23873 4.27852 4.30264 4.36753 Alpha virt. eigenvalues -- 4.37326 4.43807 4.49004 4.60945 4.76507 Alpha virt. eigenvalues -- 4.98204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909103 0.229169 -0.047351 -0.004990 0.000157 0.000020 2 O 0.229169 8.326964 0.241608 -0.066930 0.003120 0.000279 3 C -0.047351 0.241608 4.760194 0.448454 -0.000106 -0.036978 4 C -0.004990 -0.066930 0.448454 5.215988 0.486372 -0.068215 5 C 0.000157 0.003120 -0.000106 0.486372 4.817351 0.546596 6 C 0.000020 0.000279 -0.036978 -0.068215 0.546596 4.972381 7 C -0.000150 0.003252 -0.052176 -0.046404 -0.028183 0.505450 8 C 0.004347 -0.057819 0.477525 -0.040007 -0.029869 -0.028132 9 O 0.000199 -0.011657 -0.070511 0.005891 -0.000143 0.003237 10 H -0.000988 0.024224 -0.012462 0.001368 -0.000083 -0.000139 11 H 0.000003 -0.000053 0.006640 0.000158 0.002913 -0.035464 12 H 0.000000 0.000002 0.000286 0.006179 -0.031230 0.362122 13 C -0.000011 -0.000051 0.004528 -0.037078 0.343040 -0.046704 14 N 0.000000 0.000000 -0.000116 0.003520 -0.071211 -0.002671 15 C 0.000000 0.000000 0.000002 -0.000169 0.006206 0.000371 16 C 0.000000 0.000000 0.000000 0.000004 -0.000399 0.000007 17 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 20 C 0.000000 0.000000 0.000000 -0.000021 0.000237 0.000035 21 H 0.000000 0.000000 0.000000 0.000004 -0.000335 0.000012 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000075 0.000008 29 H -0.000006 0.000002 0.000473 -0.004468 -0.075092 0.007872 30 H 0.006058 -0.006296 -0.039061 0.351355 -0.031423 0.005378 31 H 0.391697 -0.032177 0.003084 0.000179 0.000005 0.000000 32 H 0.376284 -0.037173 -0.004043 0.004295 -0.000136 -0.000006 33 H 0.376354 -0.037156 -0.004005 0.004339 -0.000147 -0.000005 7 8 9 10 11 12 1 C -0.000150 0.004347 0.000199 -0.000988 0.000003 0.000000 2 O 0.003252 -0.057819 -0.011657 0.024224 -0.000053 0.000002 3 C -0.052176 0.477525 -0.070511 -0.012462 0.006640 0.000286 4 C -0.046404 -0.040007 0.005891 0.001368 0.000158 0.006179 5 C -0.028183 -0.029869 -0.000143 -0.000083 0.002913 -0.031230 6 C 0.505450 -0.028132 0.003237 -0.000139 -0.035464 0.362122 7 C 4.969622 0.571685 -0.057474 0.005138 0.357111 -0.039671 8 C 0.571685 4.552510 0.301004 -0.034636 -0.031041 0.003290 9 O -0.057474 0.301004 8.250584 0.253007 -0.001603 -0.000042 10 H 0.005138 -0.034636 0.253007 0.313907 -0.000263 0.000004 11 H 0.357111 -0.031041 -0.001603 -0.000263 0.524742 -0.003921 12 H -0.039671 0.003290 -0.000042 0.000004 -0.003921 0.504121 13 C 0.006518 0.000537 0.000000 0.000000 -0.000134 -0.012153 14 N 0.000608 0.000001 0.000000 0.000000 0.000001 0.014898 15 C -0.000006 0.000000 0.000000 0.000000 0.000000 -0.000031 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000030 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000027 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000066 29 H -0.000057 -0.000036 0.000000 0.000000 0.000002 0.000388 30 H 0.000362 0.002169 -0.000042 -0.000012 0.000014 -0.000135 31 H 0.000005 0.000028 0.000007 -0.000112 0.000000 0.000000 32 H -0.000007 -0.000198 -0.000017 0.000083 0.000000 0.000000 33 H -0.000008 -0.000188 -0.000017 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.004528 -0.000116 0.000002 0.000000 0.000000 0.000000 4 C -0.037078 0.003520 -0.000169 0.000004 0.000000 0.000000 5 C 0.343040 -0.071211 0.006206 -0.000399 0.000002 0.000000 6 C -0.046704 -0.002671 0.000371 0.000007 0.000000 0.000000 7 C 0.006518 0.000608 -0.000006 0.000000 0.000000 0.000000 8 C 0.000537 0.000001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000134 0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.012153 0.014898 -0.000031 -0.000030 0.000000 0.000000 13 C 4.858103 0.548237 -0.055588 0.001803 -0.000180 0.000020 14 N 0.548237 6.893269 0.299352 -0.068281 0.004782 0.000332 15 C -0.055588 0.299352 4.593125 0.552297 -0.022842 -0.028030 16 C 0.001803 -0.068281 0.552297 4.971197 0.517908 -0.036494 17 C -0.000180 0.004782 -0.022842 0.517908 4.954669 0.564166 18 C 0.000020 0.000332 -0.028030 -0.036494 0.564166 4.663057 19 C 0.000321 0.006201 -0.016683 -0.045113 -0.028885 0.575017 20 C -0.011249 -0.071539 0.526586 -0.060663 -0.049189 -0.035794 21 H 0.003842 -0.008319 -0.040708 0.005062 0.000518 0.003202 22 H -0.000006 -0.000110 0.002745 0.000646 0.005177 -0.041386 23 C 0.000000 0.000001 0.000429 0.005840 -0.062243 0.348627 24 H 0.000000 0.000000 0.000051 -0.000142 -0.002082 -0.028489 25 H 0.000000 0.000000 -0.000005 0.000191 -0.003013 -0.031877 26 H 0.000000 0.000000 0.000002 -0.000144 0.003131 -0.032619 27 H 0.000001 -0.000106 0.003178 -0.035864 0.364471 -0.043783 28 H 0.000424 -0.000995 -0.036397 0.357116 -0.037476 0.003602 29 H 0.350964 -0.068503 -0.009735 0.000983 -0.000009 -0.000017 30 H -0.006831 0.000075 0.000001 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000021 0.000004 0.000000 0.000000 0.000000 5 C 0.000004 0.000237 -0.000335 0.000000 0.000000 0.000000 6 C -0.000001 0.000035 0.000012 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000027 0.000002 0.000000 0.000000 0.000000 13 C 0.000321 -0.011249 0.003842 -0.000006 0.000000 0.000000 14 N 0.006201 -0.071539 -0.008319 -0.000110 0.000001 0.000000 15 C -0.016683 0.526586 -0.040708 0.002745 0.000429 0.000051 16 C -0.045113 -0.060663 0.005062 0.000646 0.005840 -0.000142 17 C -0.028885 -0.049189 0.000518 0.005177 -0.062243 -0.002082 18 C 0.575017 -0.035794 0.003202 -0.041386 0.348627 -0.028489 19 C 4.961996 0.490683 -0.034826 0.361424 -0.059798 -0.001811 20 C 0.490683 5.036079 0.358438 -0.035039 0.006552 -0.000194 21 H -0.034826 0.358438 0.554161 -0.004462 -0.000161 0.000001 22 H 0.361424 -0.035039 -0.004462 0.560432 -0.007451 0.000371 23 C -0.059798 0.006552 -0.000161 -0.007451 5.198310 0.371402 24 H -0.001811 -0.000194 0.000001 0.000371 0.371402 0.533918 25 H 0.002724 -0.000132 0.000003 0.000037 0.375432 -0.028526 26 H -0.002758 0.000215 -0.000005 0.004460 0.375509 -0.027811 27 H 0.005324 0.000473 0.000018 -0.000170 -0.007095 0.000529 28 H 0.000197 0.006636 -0.000147 0.000018 -0.000146 0.000000 29 H -0.000711 0.012098 0.004920 0.000027 0.000000 0.000000 30 H 0.000000 -0.000004 0.000004 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.006058 2 O 0.000000 0.000000 0.000000 0.000000 0.000002 -0.006296 3 C 0.000000 0.000000 0.000000 0.000000 0.000473 -0.039061 4 C 0.000000 0.000000 0.000000 0.000000 -0.004468 0.351355 5 C 0.000000 0.000000 0.000000 -0.000075 -0.075092 -0.031423 6 C 0.000000 0.000000 0.000000 0.000008 0.007872 0.005378 7 C 0.000000 0.000000 0.000000 0.000000 -0.000057 0.000362 8 C 0.000000 0.000000 0.000000 0.000000 -0.000036 0.002169 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000042 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 11 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000014 12 H 0.000000 0.000000 0.000000 0.000066 0.000388 -0.000135 13 C 0.000000 0.000000 0.000001 0.000424 0.350964 -0.006831 14 N 0.000000 0.000000 -0.000106 -0.000995 -0.068503 0.000075 15 C -0.000005 0.000002 0.003178 -0.036397 -0.009735 0.000001 16 C 0.000191 -0.000144 -0.035864 0.357116 0.000983 0.000000 17 C -0.003013 0.003131 0.364471 -0.037476 -0.000009 0.000000 18 C -0.031877 -0.032619 -0.043783 0.003602 -0.000017 0.000000 19 C 0.002724 -0.002758 0.005324 0.000197 -0.000711 0.000000 20 C -0.000132 0.000215 0.000473 0.006636 0.012098 -0.000004 21 H 0.000003 -0.000005 0.000018 -0.000147 0.004920 0.000004 22 H 0.000037 0.004460 -0.000170 0.000018 0.000027 0.000000 23 C 0.375432 0.375509 -0.007095 -0.000146 0.000000 0.000000 24 H -0.028526 -0.027811 0.000529 0.000000 0.000000 0.000000 25 H 0.534688 -0.025169 0.003785 -0.000002 0.000000 0.000000 26 H -0.025169 0.535522 0.000030 0.000002 0.000000 0.000000 27 H 0.003785 0.000030 0.558725 -0.004688 0.000000 0.000000 28 H -0.000002 0.000002 -0.004688 0.542147 0.000128 0.000000 29 H 0.000000 0.000000 0.000000 0.000128 0.634752 0.007543 30 H 0.000000 0.000000 0.000000 0.000000 0.007543 0.543782 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000028 32 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000932 33 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000965 31 32 33 1 C 0.391697 0.376284 0.376354 2 O -0.032177 -0.037173 -0.037156 3 C 0.003084 -0.004043 -0.004005 4 C 0.000179 0.004295 0.004339 5 C 0.000005 -0.000136 -0.000147 6 C 0.000000 -0.000006 -0.000005 7 C 0.000005 -0.000007 -0.000008 8 C 0.000028 -0.000198 -0.000188 9 O 0.000007 -0.000017 -0.000017 10 H -0.000112 0.000083 0.000081 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000003 0.000001 14 N 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 -0.000005 -0.000006 30 H -0.000028 0.000932 0.000965 31 H 0.500532 -0.027890 -0.027720 32 H -0.027890 0.562626 -0.045103 33 H -0.027720 -0.045103 0.561447 Mulliken charges: 1 1 C -0.239894 2 O -0.579308 3 C 0.324015 4 C -0.259824 5 C 0.062426 6 C -0.185456 7 C -0.195617 8 C 0.308832 9 O -0.672424 10 H 0.450883 11 H 0.180897 12 H 0.195829 13 C 0.051646 14 N -0.479426 15 C 0.225847 16 C -0.165926 17 C -0.208909 18 C 0.120466 19 C -0.213306 20 C -0.174237 21 H 0.158778 22 H 0.153288 23 C -0.545208 24 H 0.182781 25 H 0.171864 26 H 0.169634 27 H 0.155173 28 H 0.169580 29 H 0.138491 30 H 0.165193 31 H 0.192389 32 H 0.170355 33 H 0.171168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294018 2 O -0.579308 3 C 0.324015 4 C -0.094631 5 C 0.062426 6 C 0.010373 7 C -0.014720 8 C 0.308832 9 O -0.221541 13 C 0.190138 14 N -0.479426 15 C 0.225847 16 C 0.003653 17 C -0.053736 18 C 0.120466 19 C -0.060018 20 C -0.015459 23 C -0.020929 Electronic spatial extent (au): = 7917.5754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5955 Y= 3.7702 Z= 0.5096 Tot= 3.8508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.7429 YY= -95.4227 ZZ= -107.3654 XY= 10.7449 XZ= 0.8550 YZ= -1.6903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4341 YY= 2.7543 ZZ= -9.1884 XY= 10.7449 XZ= 0.8550 YZ= -1.6903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3347 YYY= 18.0210 ZZZ= 1.9850 XYY= 32.0069 XXY= 65.9166 XXZ= 16.0176 XZZ= 10.4352 YZZ= 3.6502 YYZ= 1.9298 XYZ= 16.8827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8499.1394 YYYY= -986.5482 ZZZZ= -224.3586 XXXY= 309.7574 XXXZ= 11.1266 YYYX= 82.1979 YYYZ= 5.1624 ZZZX= 2.1832 ZZZY= -1.7461 XXYY= -1620.4651 XXZZ= -1600.9946 YYZZ= -214.1070 XXYZ= -35.1264 YYXZ= 9.8314 ZZXY= 15.2845 N-N= 1.163488607669D+03 E-N=-4.152855486873D+03 KE= 7.788535845212D+02 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-31G(d)\C15H15N1O2\ZDANOVSKAIA\22-Ja n-2018\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\2-Methoxy-4-(( E)-[(4-methylphenyl)imino]methyl)phenol\\0,1\C,-0.0137735208,0.0418570 251,0.0294177366\O,0.0003832222,0.0084891475,1.4404512826\C,1.22441752 03,0.0005735659,2.0522866285\C,2.4553437462,0.0283026627,1.4190875984\ C,3.6338703679,0.0139025066,2.181677789\C,3.5564168638,-0.0275371634,3 .5744693272\C,2.3210308836,-0.0560834567,4.20931947\C,1.1530866933,-0. 0422861097,3.456400986\O,-0.0521425677,-0.070142288,4.0690588869\H,-0. 7320263208,-0.0577010615,3.3752362679\H,2.2349590486,-0.0895417534,5.2 901092516\H,4.4786970485,-0.0381513781,4.1451741388\C,4.929454878,0.03 39016752,1.4931942787\N,6.0379102095,-0.0135878035,2.1202157659\C,7.23 88664089,0.0500768681,1.3887838874\C,8.3044905844,-0.7524350953,1.8093 627392\C,9.5102746246,-0.7361717928,1.1231265242\C,9.705795309,0.10254 09428,0.0213766706\C,8.647438149,0.921647562,-0.3742516774\C,7.4282316 179,0.901655131,0.2950262097\H,6.6284726011,1.5712218169,-0.0089448329 \H,8.7816291419,1.5952828082,-1.2175615995\C,11.0355633669,0.152479894 6,-0.6868985111\H,11.7161522651,0.8584629769,-0.1974928056\H,11.522580 0723,-0.8269230451,-0.6846490668\H,10.9201838089,0.4731313305,-1.72603 2235\H,10.3220346811,-1.3805017677,1.4525916005\H,8.157028656,-1.39524 92668,2.6715404589\H,4.8899751357,0.0757262961,0.3934937641\H,2.522122 0608,0.0591712468,0.3357387709\H,-1.0624286407,0.0379952638,-0.2670017 627\H,0.4710727662,0.950733812,-0.3460855482\H,0.4894053658,-0.8382510 442,-0.3881858249\\Version=EM64L-G09RevD.01\State=1-A\HF=-785.4760592\ RMSD=5.926e-09\RMSF=1.435e-05\Dipole=-0.5907702,0.0460146,-1.3943241\Q uadrupole=8.3670126,-6.1886602,-2.1783524,-1.1930082,6.2644525,-2.3410 192\PG=C01 [X(C15H15N1O2)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 49 minutes 1.8 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 08:38:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/200911/Gau-4409.chk" ----------------------------------------------------- 2-Methoxy-4-((E)-[(4-methylphenyl)imino]methyl)phenol ----------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0137735208,0.0418570251,0.0294177366 O,0,0.0003832222,0.0084891475,1.4404512826 C,0,1.2244175203,0.0005735659,2.0522866285 C,0,2.4553437462,0.0283026627,1.4190875984 C,0,3.6338703679,0.0139025066,2.181677789 C,0,3.5564168638,-0.0275371634,3.5744693272 C,0,2.3210308836,-0.0560834567,4.20931947 C,0,1.1530866933,-0.0422861097,3.456400986 O,0,-0.0521425677,-0.070142288,4.0690588869 H,0,-0.7320263208,-0.0577010615,3.3752362679 H,0,2.2349590486,-0.0895417534,5.2901092516 H,0,4.4786970485,-0.0381513781,4.1451741388 C,0,4.929454878,0.0339016752,1.4931942787 N,0,6.0379102095,-0.0135878035,2.1202157659 C,0,7.2388664089,0.0500768681,1.3887838874 C,0,8.3044905844,-0.7524350953,1.8093627392 C,0,9.5102746246,-0.7361717928,1.1231265242 C,0,9.705795309,0.1025409428,0.0213766706 C,0,8.647438149,0.921647562,-0.3742516774 C,0,7.4282316179,0.901655131,0.2950262097 H,0,6.6284726011,1.5712218169,-0.0089448329 H,0,8.7816291419,1.5952828082,-1.2175615995 C,0,11.0355633669,0.1524798946,-0.6868985111 H,0,11.7161522651,0.8584629769,-0.1974928056 H,0,11.5225800723,-0.8269230451,-0.6846490668 H,0,10.9201838089,0.4731313305,-1.726032235 H,0,10.3220346811,-1.3805017677,1.4525916005 H,0,8.157028656,-1.3952492668,2.6715404589 H,0,4.8899751357,0.0757262961,0.3934937641 H,0,2.5221220608,0.0591712468,0.3357387709 H,0,-1.0624286407,0.0379952638,-0.2670017627 H,0,0.4710727662,0.950733812,-0.3460855482 H,0,0.4894053658,-0.8382510442,-0.3881858249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 calculate D2E/DX2 analytically ! ! R2 R(1,31) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3685 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3845 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4066 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4038 calculate D2E/DX2 analytically ! ! R9 R(4,30) 1.0858 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.4673 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0846 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3897 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3523 calculate D2E/DX2 analytically ! ! R17 R(9,10) 0.9715 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.2744 calculate D2E/DX2 analytically ! ! R19 R(13,29) 1.1012 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4076 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.3991 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3875 calculate D2E/DX2 analytically ! ! R24 R(16,28) 1.0855 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.3984 calculate D2E/DX2 analytically ! ! R26 R(17,27) 1.0875 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3956 calculate D2E/DX2 analytically ! ! R28 R(18,23) 1.5075 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.391 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0876 calculate D2E/DX2 analytically ! ! R31 R(20,21) 1.0864 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.096 calculate D2E/DX2 analytically ! ! R33 R(23,25) 1.0938 calculate D2E/DX2 analytically ! ! R34 R(23,26) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,31) 106.3488 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 110.9486 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 110.9265 calculate D2E/DX2 analytically ! ! A4 A(31,1,32) 109.5916 calculate D2E/DX2 analytically ! ! A5 A(31,1,33) 109.5829 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 109.3912 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.1332 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 126.2027 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.649 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.1482 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.8507 calculate D2E/DX2 analytically ! ! A12 A(3,4,30) 120.7663 calculate D2E/DX2 analytically ! ! A13 A(5,4,30) 119.3829 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.7267 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 119.0939 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 121.1781 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.3997 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 118.5699 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 121.0304 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.9718 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 121.7698 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 118.2584 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.9028 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.8732 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.224 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 107.4518 calculate D2E/DX2 analytically ! ! A27 A(5,13,14) 122.4546 calculate D2E/DX2 analytically ! ! A28 A(5,13,29) 115.9408 calculate D2E/DX2 analytically ! ! A29 A(14,13,29) 121.597 calculate D2E/DX2 analytically ! ! A30 A(13,14,15) 118.9959 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 117.8921 calculate D2E/DX2 analytically ! ! A32 A(14,15,20) 123.3156 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 118.7624 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.4402 calculate D2E/DX2 analytically ! ! A35 A(15,16,28) 118.3652 calculate D2E/DX2 analytically ! ! A36 A(17,16,28) 121.1873 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 121.2122 calculate D2E/DX2 analytically ! ! A38 A(16,17,27) 119.4662 calculate D2E/DX2 analytically ! ! A39 A(18,17,27) 119.3192 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 117.9918 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 120.8894 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 121.0872 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 121.3247 calculate D2E/DX2 analytically ! ! A44 A(18,19,22) 119.325 calculate D2E/DX2 analytically ! ! A45 A(20,19,22) 119.3481 calculate D2E/DX2 analytically ! ! A46 A(15,20,19) 120.2351 calculate D2E/DX2 analytically ! ! A47 A(15,20,21) 119.6188 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 120.116 calculate D2E/DX2 analytically ! ! A49 A(18,23,24) 111.0588 calculate D2E/DX2 analytically ! ! A50 A(18,23,25) 111.2314 calculate D2E/DX2 analytically ! ! A51 A(18,23,26) 111.2905 calculate D2E/DX2 analytically ! ! A52 A(24,23,25) 107.4201 calculate D2E/DX2 analytically ! ! A53 A(24,23,26) 107.5153 calculate D2E/DX2 analytically ! ! A54 A(25,23,26) 108.148 calculate D2E/DX2 analytically ! ! D1 D(31,1,2,3) 179.7127 calculate D2E/DX2 analytically ! ! D2 D(32,1,2,3) -61.178 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 60.6259 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.3126 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.5912 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9144 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,30) -0.0382 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0163 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,30) 179.8599 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.9451 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.0445 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0348 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) -179.9547 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0368 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,13) 179.5602 calculate D2E/DX2 analytically ! ! D16 D(30,4,5,6) -179.9147 calculate D2E/DX2 analytically ! ! D17 D(30,4,5,13) -0.3177 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0722 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,12) 179.9933 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,7) -179.5163 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,12) 0.4049 calculate D2E/DX2 analytically ! ! D22 D(4,5,13,14) -178.0787 calculate D2E/DX2 analytically ! ! D23 D(4,5,13,29) 0.9334 calculate D2E/DX2 analytically ! ! D24 D(6,5,13,14) 1.5123 calculate D2E/DX2 analytically ! ! D25 D(6,5,13,29) -179.4756 calculate D2E/DX2 analytically ! ! D26 D(5,6,7,8) -0.0538 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,11) 179.9321 calculate D2E/DX2 analytically ! ! D28 D(12,6,7,8) -179.973 calculate D2E/DX2 analytically ! ! D29 D(12,6,7,11) 0.013 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0003 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 179.9898 calculate D2E/DX2 analytically ! ! D32 D(11,7,8,3) -179.9862 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) 0.0033 calculate D2E/DX2 analytically ! ! D34 D(3,8,9,10) 0.1953 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -179.7942 calculate D2E/DX2 analytically ! ! D36 D(5,13,14,15) -178.1329 calculate D2E/DX2 analytically ! ! D37 D(29,13,14,15) 2.9101 calculate D2E/DX2 analytically ! ! D38 D(13,14,15,16) -141.5246 calculate D2E/DX2 analytically ! ! D39 D(13,14,15,20) 40.4926 calculate D2E/DX2 analytically ! ! D40 D(14,15,16,17) 179.6818 calculate D2E/DX2 analytically ! ! D41 D(14,15,16,28) 0.6508 calculate D2E/DX2 analytically ! ! D42 D(20,15,16,17) -2.2411 calculate D2E/DX2 analytically ! ! D43 D(20,15,16,28) 178.7279 calculate D2E/DX2 analytically ! ! D44 D(14,15,20,19) 179.3743 calculate D2E/DX2 analytically ! ! D45 D(14,15,20,21) 1.368 calculate D2E/DX2 analytically ! ! D46 D(16,15,20,19) 1.4082 calculate D2E/DX2 analytically ! ! D47 D(16,15,20,21) -176.5982 calculate D2E/DX2 analytically ! ! D48 D(15,16,17,18) 1.7121 calculate D2E/DX2 analytically ! ! D49 D(15,16,17,27) -178.8454 calculate D2E/DX2 analytically ! ! D50 D(28,16,17,18) -179.2845 calculate D2E/DX2 analytically ! ! D51 D(28,16,17,27) 0.158 calculate D2E/DX2 analytically ! ! D52 D(16,17,18,19) -0.3016 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,23) 177.6736 calculate D2E/DX2 analytically ! ! D54 D(27,17,18,19) -179.7449 calculate D2E/DX2 analytically ! ! D55 D(27,17,18,23) -1.7697 calculate D2E/DX2 analytically ! ! D56 D(17,18,19,20) -0.5401 calculate D2E/DX2 analytically ! ! D57 D(17,18,19,22) 178.929 calculate D2E/DX2 analytically ! ! D58 D(23,18,19,20) -178.5111 calculate D2E/DX2 analytically ! ! D59 D(23,18,19,22) 0.9581 calculate D2E/DX2 analytically ! ! D60 D(17,18,23,24) -85.4795 calculate D2E/DX2 analytically ! ! D61 D(17,18,23,25) 34.1079 calculate D2E/DX2 analytically ! ! D62 D(17,18,23,26) 154.7735 calculate D2E/DX2 analytically ! ! D63 D(19,18,23,24) 92.4327 calculate D2E/DX2 analytically ! ! D64 D(19,18,23,25) -147.9799 calculate D2E/DX2 analytically ! ! D65 D(19,18,23,26) -27.3143 calculate D2E/DX2 analytically ! ! D66 D(18,19,20,15) -0.0241 calculate D2E/DX2 analytically ! ! D67 D(18,19,20,21) 177.9723 calculate D2E/DX2 analytically ! ! D68 D(22,19,20,15) -179.4931 calculate D2E/DX2 analytically ! ! D69 D(22,19,20,21) -1.4967 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 -0.013774 0.041857 0.029418 2 8 0 0.000383 0.008489 1.440451 3 6 0 1.224418 0.000574 2.052287 4 6 0 2.455344 0.028303 1.419088 5 6 0 3.633870 0.013903 2.181678 6 6 0 3.556417 -0.027537 3.574469 7 6 0 2.321031 -0.056083 4.209319 8 6 0 1.153087 -0.042286 3.456401 9 8 0 -0.052143 -0.070142 4.069059 10 1 0 -0.732026 -0.057701 3.375236 11 1 0 2.234959 -0.089542 5.290109 12 1 0 4.478697 -0.038151 4.145174 13 6 0 4.929455 0.033902 1.493194 14 7 0 6.037910 -0.013588 2.120216 15 6 0 7.238866 0.050077 1.388784 16 6 0 8.304491 -0.752435 1.809363 17 6 0 9.510275 -0.736172 1.123127 18 6 0 9.705795 0.102541 0.021377 19 6 0 8.647438 0.921648 -0.374252 20 6 0 7.428232 0.901655 0.295026 21 1 0 6.628473 1.571222 -0.008945 22 1 0 8.781629 1.595283 -1.217562 23 6 0 11.035563 0.152480 -0.686899 24 1 0 11.716152 0.858463 -0.197493 25 1 0 11.522580 -0.826923 -0.684649 26 1 0 10.920184 0.473131 -1.726032 27 1 0 10.322035 -1.380502 1.452592 28 1 0 8.157029 -1.395249 2.671540 29 1 0 4.889975 0.075726 0.393494 30 1 0 2.522122 0.059171 0.335739 31 1 0 -1.062429 0.037995 -0.267002 32 1 0 0.471073 0.950734 -0.346086 33 1 0 0.489405 -0.838251 -0.388186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411499 0.000000 3 C 2.372092 1.368454 0.000000 4 C 2.833356 2.455133 1.384518 0.000000 5 C 4.235364 3.708325 2.412961 1.403808 0.000000 6 C 5.031746 4.147373 2.784969 2.420981 1.395559 7 C 4.788787 3.613337 2.420447 2.794737 2.416563 8 C 3.621168 2.322791 1.406578 2.418988 2.789689 9 O 4.041376 2.630308 2.387881 3.649593 4.141976 10 H 3.423492 2.069830 2.362470 3.740754 4.526672 11 H 5.722669 4.452281 3.393053 3.879080 3.410279 12 H 6.093287 5.231921 3.869369 3.395574 2.138167 13 C 5.155406 4.929419 3.747132 2.475227 1.467293 14 N 6.402920 6.075714 4.813993 3.650770 2.404983 15 C 7.378938 7.238787 6.051139 4.783668 3.691339 16 C 8.543572 8.347053 7.124147 5.913915 4.747693 17 C 9.618161 9.544278 8.370278 7.102398 6.017912 18 C 9.719762 9.809059 8.721741 7.384318 6.445388 19 C 8.715134 8.882486 7.863695 6.508161 5.700231 20 C 7.496215 7.568532 6.510547 5.172608 4.329519 21 H 6.816147 6.962360 5.993281 4.672781 4.023893 22 H 9.018159 9.310920 8.387279 7.030593 6.368282 23 C 11.073084 11.239286 10.187482 8.835766 7.939332 24 H 11.760506 11.860209 10.764478 9.437429 8.467409 25 H 11.591036 11.746275 10.687737 9.347293 8.435316 26 H 11.082375 11.379128 10.416664 9.041193 8.280788 27 H 10.529837 10.414698 9.221369 7.991913 6.870769 28 H 8.706784 8.367612 7.098795 6.008689 4.762839 29 H 4.917362 5.000875 4.024122 2.642257 2.186144 30 H 2.554388 2.753566 2.152674 1.085844 2.155348 31 H 1.089751 2.011426 3.257325 3.900989 5.296398 32 H 1.096419 2.073906 2.687475 2.811414 4.155783 33 H 1.096436 2.073650 2.683240 2.807502 4.149461 6 7 8 9 10 6 C 0.000000 7 C 1.389255 0.000000 8 C 2.406274 1.389666 0.000000 9 O 3.642545 2.377356 1.352296 0.000000 10 H 4.293175 3.164942 1.886922 0.971487 0.000000 11 H 2.166452 1.084728 2.129593 2.592716 3.531396 12 H 1.084628 2.158694 3.396190 4.531592 5.267336 13 C 2.494136 3.766870 4.256870 5.609119 5.966812 14 N 2.876258 4.263960 5.064357 6.394523 6.885424 15 C 4.282952 5.670255 6.428086 7.768986 8.215397 16 C 5.117156 6.484326 7.372898 8.683609 9.197459 17 C 6.477628 7.853173 8.704495 10.028057 10.508903 18 C 7.103256 8.491100 9.217873 10.565553 10.964587 19 C 6.512438 7.873278 8.471622 9.818827 10.148504 20 C 5.158400 6.505571 7.089623 8.434673 8.774843 21 H 4.983414 6.244672 6.677715 7.997175 8.263354 22 H 7.273235 8.597522 9.095176 10.428687 10.692791 23 C 8.609837 9.997976 10.717659 12.066728 12.450754 24 H 9.032938 10.417519 11.213414 12.552232 12.983101 25 H 9.068565 10.450532 11.193317 12.535735 12.932507 26 H 9.086861 10.462022 11.068851 12.420554 12.731014 27 H 7.218481 8.565611 9.480278 10.778984 11.297727 28 H 4.883804 6.181990 7.176470 8.432049 9.016625 29 H 3.450746 4.601888 4.833184 6.160810 6.365178 30 H 3.400979 3.880509 3.409264 4.536655 4.454401 31 H 6.007905 5.611961 4.333438 4.453515 3.658445 32 H 5.084006 5.018739 3.988751 4.561737 4.038889 33 H 5.076067 5.010359 3.981819 4.555249 4.032927 11 12 13 14 15 11 H 0.000000 12 H 2.519499 0.000000 13 C 4.657479 2.690980 0.000000 14 N 4.951407 2.555818 1.274396 0.000000 15 C 6.346568 3.901795 2.311827 1.407601 0.000000 16 C 7.028103 4.539043 3.479821 2.404145 1.398738 17 C 8.409048 5.910734 4.659815 3.684241 2.418275 18 C 9.143841 6.659434 4.998438 4.227528 2.821045 19 C 8.615531 6.222927 4.254274 3.729165 2.419092 20 C 7.273473 4.940307 2.903875 2.470219 1.399053 21 H 7.081036 4.946546 2.739788 2.719138 2.154091 22 H 9.383352 7.066984 4.962394 4.610555 3.400120 23 C 10.641139 8.147255 6.484707 5.734458 4.328262 24 H 10.995704 8.487840 7.042555 6.194730 4.818283 25 H 11.068034 8.577042 6.996665 6.213725 4.839262 26 H 11.179265 8.730706 6.815070 6.234350 4.840780 27 H 9.043999 6.572404 5.575133 4.546196 3.399493 28 H 6.605504 4.188488 3.721318 2.589133 2.139499 29 H 5.572546 3.775874 1.101204 2.075404 2.551186 30 H 4.964913 4.283626 2.671253 3.943402 4.832873 31 H 6.463011 7.083584 6.245076 7.491080 8.464826 32 H 5.996679 6.100029 4.909247 6.164595 7.044429 33 H 5.987534 6.091466 4.900437 6.144758 7.035764 16 17 18 19 20 16 C 0.000000 17 C 1.387480 0.000000 18 C 2.427248 1.398399 0.000000 19 C 2.772785 2.394785 1.395556 0.000000 20 C 2.407708 2.775451 2.429149 1.390970 0.000000 21 H 3.393326 3.861403 3.409965 2.152119 1.086431 22 H 3.860274 3.383109 2.148797 1.087641 2.144930 23 C 3.809062 2.528319 1.507458 2.528341 3.812910 24 H 4.273394 3.025358 2.158902 3.074450 4.316330 25 H 4.072069 2.706596 2.159417 3.379391 4.550982 26 H 4.565401 3.401171 2.159980 2.682135 4.057344 27 H 2.142951 1.087503 2.151172 3.382532 3.862939 28 H 1.085498 2.159454 3.415468 3.858155 3.384484 29 H 3.788067 4.747495 4.830250 3.927282 2.671067 30 H 6.022131 7.077205 7.190679 6.226351 4.978087 31 H 9.626798 10.691765 10.772278 9.750582 8.552958 32 H 8.301155 9.311896 9.280871 8.176466 6.986808 33 H 8.118629 9.147162 9.273331 8.345714 7.186192 21 22 23 24 25 21 H 0.000000 22 H 2.469295 0.000000 23 C 4.679199 2.728278 0.000000 24 H 5.140823 3.192941 1.095961 0.000000 25 H 5.491809 3.696470 1.093810 1.765026 0.000000 26 H 4.751103 2.468032 1.093585 1.765922 1.771299 27 H 4.948855 4.284607 2.727008 3.111158 2.513077 28 H 4.280355 4.945556 4.686207 5.096855 4.786851 29 H 2.328269 4.477669 6.240304 6.896277 6.780016 30 H 4.389444 6.629767 8.575149 9.244101 9.101351 31 H 7.846486 10.011702 12.105818 12.805082 12.621607 32 H 6.197761 8.380946 10.600086 11.246440 11.198683 33 H 6.605871 8.681643 10.596803 11.355838 11.037163 26 27 28 29 30 26 H 0.000000 27 H 3.727920 0.000000 28 H 5.519467 2.484614 0.000000 29 H 6.404197 5.722723 4.245810 0.000000 30 H 8.657350 8.009910 6.270844 2.368615 0.000000 31 H 12.078953 11.600653 9.782005 5.989056 3.634934 32 H 10.550653 10.281602 8.583916 4.565010 2.338070 33 H 10.597674 10.018138 8.274335 4.561950 2.336958 31 32 33 31 H 0.000000 32 H 1.786329 0.000000 33 H 1.786248 1.789574 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.256978 2.646544 0.393123 2 8 0 4.585984 1.288274 0.195170 3 6 0 3.547146 0.406997 0.065425 4 6 0 2.199145 0.720558 0.103632 5 6 0 1.241100 -0.294992 -0.042937 6 6 0 1.654626 -1.615088 -0.227135 7 6 0 3.007363 -1.929289 -0.264669 8 6 0 3.957495 -0.925637 -0.119410 9 8 0 5.275586 -1.225767 -0.154928 10 1 0 5.766625 -0.396431 -0.032989 11 1 0 3.353459 -2.947627 -0.405522 12 1 0 0.898554 -2.384784 -0.338224 13 6 0 -0.182963 0.054577 0.009932 14 7 0 -1.105604 -0.819942 -0.079715 15 6 0 -2.448727 -0.399262 -0.059981 16 6 0 -3.372413 -1.191285 0.629926 17 6 0 -4.708781 -0.822851 0.688874 18 6 0 -5.174137 0.322733 0.035725 19 6 0 -4.251611 1.091898 -0.674843 20 6 0 -2.906300 0.742295 -0.726932 21 1 0 -2.210902 1.336708 -1.312959 22 1 0 -4.593118 1.977737 -1.205527 23 6 0 -6.636460 0.687959 0.061252 24 1 0 -7.184925 0.173096 -0.735763 25 1 0 -7.098617 0.406023 1.011696 26 1 0 -6.779881 1.762632 -0.081703 27 1 0 -5.409885 -1.440347 1.245484 28 1 0 -3.013759 -2.086857 1.127544 29 1 0 -0.411938 1.122633 0.149484 30 1 0 1.871170 1.745562 0.248050 31 1 0 5.202344 3.181994 0.477582 32 1 0 3.686497 3.039578 -0.456707 33 1 0 3.676273 2.778677 1.313717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848826 0.1415393 0.1299403 Standard basis: 6-31G(d) (6D, 7F) There are 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1163.4886076694 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Initial guess from the checkpoint file: "/scratch/webmo-13362/200911/Gau-4409.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -785.476059170 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 300 NBasis= 300 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 300 NOA= 64 NOB= 64 NVA= 236 NVB= 236 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 12 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.22D+02 1.07D+01. AX will form 36 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.14D+01 8.41D-01. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. 100 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.03D-01 6.92D-02. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.68D-03 3.51D-03. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.17D-05 2.00D-04. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 3.74D-08 1.27D-05. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 61 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 9.37D-11 5.57D-07. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 3 vectors produced by pass 7 Test12= 1.51D-14 1.00D-09 XBig12= 2.41D-13 3.06D-08. 1 vectors produced by pass 8 Test12= 1.51D-14 1.00D-09 XBig12= 8.02D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 666 with 102 vectors. Isotropic polarizability for W= 0.000000 186.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68859 -19.66777 -14.75355 -10.61501 -10.61430 Alpha occ. eigenvalues -- -10.61390 -10.59356 -10.57313 -10.56159 -10.55467 Alpha occ. eigenvalues -- -10.55096 -10.54881 -10.54802 -10.54483 -10.54367 Alpha occ. eigenvalues -- -10.54238 -10.54018 -10.53885 -1.21297 -1.17682 Alpha occ. eigenvalues -- -1.03994 -0.96258 -0.94549 -0.87238 -0.85658 Alpha occ. eigenvalues -- -0.84557 -0.83472 -0.80309 -0.77177 -0.72499 Alpha occ. eigenvalues -- -0.69780 -0.68906 -0.66657 -0.63880 -0.63715 Alpha occ. eigenvalues -- -0.60138 -0.57156 -0.56616 -0.56463 -0.54034 Alpha occ. eigenvalues -- -0.52810 -0.52115 -0.51746 -0.49874 -0.49316 Alpha occ. eigenvalues -- -0.48961 -0.48228 -0.47807 -0.46409 -0.45458 Alpha occ. eigenvalues -- -0.45225 -0.43635 -0.42525 -0.41730 -0.41169 Alpha occ. eigenvalues -- -0.40606 -0.40424 -0.39198 -0.36810 -0.32974 Alpha occ. eigenvalues -- -0.29952 -0.29752 -0.27689 -0.24740 Alpha virt. eigenvalues -- -0.01311 0.04023 0.04081 0.05723 0.11026 Alpha virt. eigenvalues -- 0.11877 0.13305 0.14707 0.16212 0.17075 Alpha virt. eigenvalues -- 0.17400 0.18753 0.19548 0.19982 0.20278 Alpha virt. eigenvalues -- 0.20458 0.21971 0.22595 0.22964 0.23825 Alpha virt. eigenvalues -- 0.24098 0.25421 0.25884 0.27051 0.27975 Alpha virt. eigenvalues -- 0.29502 0.31399 0.33706 0.35267 0.37226 Alpha virt. eigenvalues -- 0.37743 0.39281 0.40282 0.40485 0.41562 Alpha virt. eigenvalues -- 0.44735 0.49517 0.53526 0.55008 0.55324 Alpha virt. eigenvalues -- 0.55642 0.56343 0.56767 0.57242 0.57779 Alpha virt. eigenvalues -- 0.58154 0.59084 0.60299 0.61200 0.62143 Alpha virt. eigenvalues -- 0.62597 0.63001 0.63999 0.65141 0.65399 Alpha virt. eigenvalues -- 0.65814 0.66265 0.67201 0.67802 0.68321 Alpha virt. eigenvalues -- 0.69074 0.69611 0.70649 0.71435 0.72410 Alpha virt. eigenvalues -- 0.73707 0.76512 0.77063 0.77976 0.78923 Alpha virt. eigenvalues -- 0.79427 0.80846 0.81232 0.83950 0.84752 Alpha virt. eigenvalues -- 0.87104 0.87930 0.88146 0.89748 0.90729 Alpha virt. eigenvalues -- 0.91339 0.91534 0.92449 0.92948 0.93523 Alpha virt. eigenvalues -- 0.94299 0.95393 0.96289 0.97213 0.97428 Alpha virt. eigenvalues -- 0.98033 0.99273 1.00260 1.01963 1.02264 Alpha virt. eigenvalues -- 1.03067 1.03750 1.05107 1.05899 1.05963 Alpha virt. eigenvalues -- 1.07905 1.10509 1.12613 1.13092 1.13820 Alpha virt. eigenvalues -- 1.14849 1.16639 1.19031 1.20107 1.23053 Alpha virt. eigenvalues -- 1.24127 1.26545 1.26904 1.27743 1.29107 Alpha virt. eigenvalues -- 1.30964 1.34384 1.36564 1.38030 1.39094 Alpha virt. eigenvalues -- 1.40264 1.41023 1.43309 1.45379 1.45469 Alpha virt. eigenvalues -- 1.47944 1.48678 1.49555 1.51422 1.52327 Alpha virt. eigenvalues -- 1.53775 1.54764 1.55415 1.55687 1.57366 Alpha virt. eigenvalues -- 1.58301 1.66862 1.70025 1.73514 1.76727 Alpha virt. eigenvalues -- 1.78273 1.80217 1.83631 1.83715 1.85173 Alpha virt. eigenvalues -- 1.86992 1.87772 1.89139 1.90558 1.91370 Alpha virt. eigenvalues -- 1.92862 1.93485 1.95217 1.96100 1.97525 Alpha virt. eigenvalues -- 1.98324 1.99901 2.02312 2.02888 2.04800 Alpha virt. eigenvalues -- 2.06264 2.06794 2.10513 2.11250 2.11782 Alpha virt. eigenvalues -- 2.14446 2.15470 2.16195 2.16919 2.17843 Alpha virt. eigenvalues -- 2.19986 2.23867 2.26061 2.26665 2.27570 Alpha virt. eigenvalues -- 2.28938 2.29877 2.32245 2.33029 2.34394 Alpha virt. eigenvalues -- 2.35260 2.35467 2.35902 2.38312 2.40120 Alpha virt. eigenvalues -- 2.41608 2.44089 2.47990 2.48193 2.49709 Alpha virt. eigenvalues -- 2.53002 2.54446 2.60079 2.62724 2.62847 Alpha virt. eigenvalues -- 2.64162 2.67211 2.68364 2.69731 2.71178 Alpha virt. eigenvalues -- 2.71778 2.74500 2.77991 2.79345 2.82374 Alpha virt. eigenvalues -- 2.84434 2.87107 2.88676 2.93609 2.94119 Alpha virt. eigenvalues -- 2.97403 3.01361 3.06568 3.13664 3.22121 Alpha virt. eigenvalues -- 3.29591 3.44731 3.46985 3.96662 4.09541 Alpha virt. eigenvalues -- 4.12397 4.12897 4.14770 4.15606 4.16543 Alpha virt. eigenvalues -- 4.21086 4.23873 4.27852 4.30264 4.36753 Alpha virt. eigenvalues -- 4.37326 4.43807 4.49004 4.60945 4.76507 Alpha virt. eigenvalues -- 4.98204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909103 0.229169 -0.047351 -0.004990 0.000157 0.000020 2 O 0.229169 8.326964 0.241608 -0.066930 0.003120 0.000279 3 C -0.047351 0.241608 4.760194 0.448454 -0.000106 -0.036978 4 C -0.004990 -0.066930 0.448454 5.215988 0.486372 -0.068215 5 C 0.000157 0.003120 -0.000106 0.486372 4.817351 0.546596 6 C 0.000020 0.000279 -0.036978 -0.068215 0.546596 4.972381 7 C -0.000150 0.003252 -0.052176 -0.046404 -0.028183 0.505450 8 C 0.004347 -0.057819 0.477525 -0.040007 -0.029869 -0.028132 9 O 0.000199 -0.011657 -0.070511 0.005891 -0.000143 0.003237 10 H -0.000988 0.024224 -0.012462 0.001368 -0.000083 -0.000139 11 H 0.000003 -0.000053 0.006640 0.000158 0.002913 -0.035464 12 H 0.000000 0.000002 0.000286 0.006179 -0.031230 0.362122 13 C -0.000011 -0.000051 0.004528 -0.037078 0.343040 -0.046704 14 N 0.000000 0.000000 -0.000116 0.003520 -0.071211 -0.002671 15 C 0.000000 0.000000 0.000002 -0.000169 0.006206 0.000371 16 C 0.000000 0.000000 0.000000 0.000004 -0.000399 0.000007 17 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 20 C 0.000000 0.000000 0.000000 -0.000021 0.000237 0.000035 21 H 0.000000 0.000000 0.000000 0.000004 -0.000335 0.000012 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000075 0.000008 29 H -0.000006 0.000002 0.000473 -0.004468 -0.075092 0.007872 30 H 0.006058 -0.006296 -0.039061 0.351355 -0.031423 0.005378 31 H 0.391697 -0.032177 0.003084 0.000179 0.000005 0.000000 32 H 0.376284 -0.037173 -0.004043 0.004295 -0.000136 -0.000006 33 H 0.376354 -0.037156 -0.004005 0.004339 -0.000147 -0.000005 7 8 9 10 11 12 1 C -0.000150 0.004347 0.000199 -0.000988 0.000003 0.000000 2 O 0.003252 -0.057819 -0.011657 0.024224 -0.000053 0.000002 3 C -0.052176 0.477525 -0.070511 -0.012462 0.006640 0.000286 4 C -0.046404 -0.040007 0.005891 0.001368 0.000158 0.006179 5 C -0.028183 -0.029869 -0.000143 -0.000083 0.002913 -0.031230 6 C 0.505450 -0.028132 0.003237 -0.000139 -0.035464 0.362122 7 C 4.969622 0.571685 -0.057474 0.005138 0.357111 -0.039671 8 C 0.571685 4.552510 0.301004 -0.034636 -0.031041 0.003290 9 O -0.057474 0.301004 8.250584 0.253007 -0.001603 -0.000042 10 H 0.005138 -0.034636 0.253007 0.313907 -0.000263 0.000004 11 H 0.357111 -0.031041 -0.001603 -0.000263 0.524742 -0.003921 12 H -0.039671 0.003290 -0.000042 0.000004 -0.003921 0.504121 13 C 0.006518 0.000537 0.000000 0.000000 -0.000134 -0.012153 14 N 0.000608 0.000001 0.000000 0.000000 0.000001 0.014898 15 C -0.000006 0.000000 0.000000 0.000000 0.000000 -0.000031 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000030 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000027 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000066 29 H -0.000057 -0.000036 0.000000 0.000000 0.000002 0.000388 30 H 0.000362 0.002169 -0.000042 -0.000012 0.000014 -0.000135 31 H 0.000005 0.000028 0.000007 -0.000112 0.000000 0.000000 32 H -0.000007 -0.000198 -0.000017 0.000083 0.000000 0.000000 33 H -0.000008 -0.000188 -0.000017 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.004528 -0.000116 0.000002 0.000000 0.000000 0.000000 4 C -0.037078 0.003520 -0.000169 0.000004 0.000000 0.000000 5 C 0.343040 -0.071211 0.006206 -0.000399 0.000002 0.000000 6 C -0.046704 -0.002671 0.000371 0.000007 0.000000 0.000000 7 C 0.006518 0.000608 -0.000006 0.000000 0.000000 0.000000 8 C 0.000537 0.000001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000134 0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.012153 0.014898 -0.000031 -0.000030 0.000000 0.000000 13 C 4.858102 0.548237 -0.055588 0.001803 -0.000180 0.000020 14 N 0.548237 6.893270 0.299352 -0.068281 0.004782 0.000332 15 C -0.055588 0.299352 4.593125 0.552297 -0.022842 -0.028030 16 C 0.001803 -0.068281 0.552297 4.971197 0.517908 -0.036494 17 C -0.000180 0.004782 -0.022842 0.517908 4.954669 0.564166 18 C 0.000020 0.000332 -0.028030 -0.036494 0.564166 4.663056 19 C 0.000321 0.006201 -0.016683 -0.045113 -0.028885 0.575017 20 C -0.011249 -0.071539 0.526586 -0.060663 -0.049189 -0.035794 21 H 0.003842 -0.008319 -0.040708 0.005062 0.000518 0.003202 22 H -0.000006 -0.000110 0.002745 0.000646 0.005177 -0.041386 23 C 0.000000 0.000001 0.000429 0.005840 -0.062243 0.348627 24 H 0.000000 0.000000 0.000051 -0.000142 -0.002082 -0.028489 25 H 0.000000 0.000000 -0.000005 0.000191 -0.003013 -0.031877 26 H 0.000000 0.000000 0.000002 -0.000144 0.003131 -0.032619 27 H 0.000001 -0.000106 0.003178 -0.035864 0.364471 -0.043783 28 H 0.000424 -0.000995 -0.036397 0.357116 -0.037476 0.003602 29 H 0.350964 -0.068503 -0.009735 0.000983 -0.000009 -0.000017 30 H -0.006831 0.000075 0.000001 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000021 0.000004 0.000000 0.000000 0.000000 5 C 0.000004 0.000237 -0.000335 0.000000 0.000000 0.000000 6 C -0.000001 0.000035 0.000012 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000027 0.000002 0.000000 0.000000 0.000000 13 C 0.000321 -0.011249 0.003842 -0.000006 0.000000 0.000000 14 N 0.006201 -0.071539 -0.008319 -0.000110 0.000001 0.000000 15 C -0.016683 0.526586 -0.040708 0.002745 0.000429 0.000051 16 C -0.045113 -0.060663 0.005062 0.000646 0.005840 -0.000142 17 C -0.028885 -0.049189 0.000518 0.005177 -0.062243 -0.002082 18 C 0.575017 -0.035794 0.003202 -0.041386 0.348627 -0.028489 19 C 4.961996 0.490683 -0.034826 0.361424 -0.059798 -0.001811 20 C 0.490683 5.036079 0.358438 -0.035039 0.006552 -0.000194 21 H -0.034826 0.358438 0.554161 -0.004462 -0.000161 0.000001 22 H 0.361424 -0.035039 -0.004462 0.560432 -0.007451 0.000371 23 C -0.059798 0.006552 -0.000161 -0.007451 5.198310 0.371402 24 H -0.001811 -0.000194 0.000001 0.000371 0.371402 0.533918 25 H 0.002724 -0.000132 0.000003 0.000037 0.375432 -0.028526 26 H -0.002758 0.000215 -0.000005 0.004460 0.375509 -0.027811 27 H 0.005324 0.000473 0.000018 -0.000170 -0.007095 0.000529 28 H 0.000197 0.006636 -0.000147 0.000018 -0.000146 0.000000 29 H -0.000711 0.012098 0.004920 0.000027 0.000000 0.000000 30 H 0.000000 -0.000004 0.000004 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.006058 2 O 0.000000 0.000000 0.000000 0.000000 0.000002 -0.006296 3 C 0.000000 0.000000 0.000000 0.000000 0.000473 -0.039061 4 C 0.000000 0.000000 0.000000 0.000000 -0.004468 0.351355 5 C 0.000000 0.000000 0.000000 -0.000075 -0.075092 -0.031423 6 C 0.000000 0.000000 0.000000 0.000008 0.007872 0.005378 7 C 0.000000 0.000000 0.000000 0.000000 -0.000057 0.000362 8 C 0.000000 0.000000 0.000000 0.000000 -0.000036 0.002169 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000042 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 11 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000014 12 H 0.000000 0.000000 0.000000 0.000066 0.000388 -0.000135 13 C 0.000000 0.000000 0.000001 0.000424 0.350964 -0.006831 14 N 0.000000 0.000000 -0.000106 -0.000995 -0.068503 0.000075 15 C -0.000005 0.000002 0.003178 -0.036397 -0.009735 0.000001 16 C 0.000191 -0.000144 -0.035864 0.357116 0.000983 0.000000 17 C -0.003013 0.003131 0.364471 -0.037476 -0.000009 0.000000 18 C -0.031877 -0.032619 -0.043783 0.003602 -0.000017 0.000000 19 C 0.002724 -0.002758 0.005324 0.000197 -0.000711 0.000000 20 C -0.000132 0.000215 0.000473 0.006636 0.012098 -0.000004 21 H 0.000003 -0.000005 0.000018 -0.000147 0.004920 0.000004 22 H 0.000037 0.004460 -0.000170 0.000018 0.000027 0.000000 23 C 0.375432 0.375509 -0.007095 -0.000146 0.000000 0.000000 24 H -0.028526 -0.027811 0.000529 0.000000 0.000000 0.000000 25 H 0.534688 -0.025169 0.003785 -0.000002 0.000000 0.000000 26 H -0.025169 0.535522 0.000030 0.000002 0.000000 0.000000 27 H 0.003785 0.000030 0.558725 -0.004688 0.000000 0.000000 28 H -0.000002 0.000002 -0.004688 0.542147 0.000128 0.000000 29 H 0.000000 0.000000 0.000000 0.000128 0.634752 0.007543 30 H 0.000000 0.000000 0.000000 0.000000 0.007543 0.543782 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000028 32 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000932 33 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000965 31 32 33 1 C 0.391697 0.376284 0.376354 2 O -0.032177 -0.037173 -0.037156 3 C 0.003084 -0.004043 -0.004005 4 C 0.000179 0.004295 0.004339 5 C 0.000005 -0.000136 -0.000147 6 C 0.000000 -0.000006 -0.000005 7 C 0.000005 -0.000007 -0.000008 8 C 0.000028 -0.000198 -0.000188 9 O 0.000007 -0.000017 -0.000017 10 H -0.000112 0.000083 0.000081 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000003 0.000001 14 N 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 -0.000005 -0.000006 30 H -0.000028 0.000932 0.000965 31 H 0.500532 -0.027890 -0.027720 32 H -0.027890 0.562626 -0.045103 33 H -0.027720 -0.045103 0.561447 Mulliken charges: 1 1 C -0.239894 2 O -0.579308 3 C 0.324015 4 C -0.259823 5 C 0.062426 6 C -0.185456 7 C -0.195617 8 C 0.308831 9 O -0.672424 10 H 0.450883 11 H 0.180897 12 H 0.195829 13 C 0.051647 14 N -0.479427 15 C 0.225847 16 C -0.165926 17 C -0.208909 18 C 0.120467 19 C -0.213306 20 C -0.174237 21 H 0.158778 22 H 0.153287 23 C -0.545208 24 H 0.182781 25 H 0.171864 26 H 0.169634 27 H 0.155173 28 H 0.169580 29 H 0.138491 30 H 0.165193 31 H 0.192389 32 H 0.170355 33 H 0.171168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294018 2 O -0.579308 3 C 0.324015 4 C -0.094631 5 C 0.062426 6 C 0.010373 7 C -0.014720 8 C 0.308831 9 O -0.221541 13 C 0.190138 14 N -0.479427 15 C 0.225847 16 C 0.003653 17 C -0.053736 18 C 0.120467 19 C -0.060018 20 C -0.015459 23 C -0.020929 APT charges: 1 1 C 0.514014 2 O -0.918886 3 C 0.391716 4 C 0.007619 5 C -0.313366 6 C 0.005557 7 C -0.135047 8 C 0.653736 9 O -0.933516 10 H 0.372418 11 H 0.051976 12 H 0.082913 13 C 0.704131 14 N -0.736997 15 C 0.413594 16 C -0.103858 17 C -0.026434 18 C 0.037840 19 C -0.058867 20 C -0.115706 21 H 0.037670 22 H 0.013299 23 C 0.071424 24 H -0.042264 25 H -0.019681 26 H -0.015880 27 H 0.014002 28 H 0.054369 29 H -0.020605 30 H 0.064496 31 H 0.000258 32 H -0.025387 33 H -0.024540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.464345 2 O -0.918886 3 C 0.391716 4 C 0.072115 5 C -0.313366 6 C 0.088470 7 C -0.083071 8 C 0.653736 9 O -0.561098 13 C 0.683525 14 N -0.736997 15 C 0.413594 16 C -0.049489 17 C -0.012432 18 C 0.037840 19 C -0.045568 20 C -0.078036 23 C -0.006402 Electronic spatial extent (au): = 7917.5754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5955 Y= 3.7702 Z= 0.5096 Tot= 3.8508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.7429 YY= -95.4227 ZZ= -107.3654 XY= 10.7449 XZ= 0.8550 YZ= -1.6903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4341 YY= 2.7543 ZZ= -9.1884 XY= 10.7449 XZ= 0.8550 YZ= -1.6903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3346 YYY= 18.0210 ZZZ= 1.9850 XYY= 32.0070 XXY= 65.9166 XXZ= 16.0176 XZZ= 10.4352 YZZ= 3.6502 YYZ= 1.9298 XYZ= 16.8827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8499.1396 YYYY= -986.5483 ZZZZ= -224.3587 XXXY= 309.7574 XXXZ= 11.1266 YYYX= 82.1979 YYYZ= 5.1624 ZZZX= 2.1832 ZZZY= -1.7461 XXYY= -1620.4652 XXZZ= -1600.9946 YYZZ= -214.1070 XXYZ= -35.1264 YYXZ= 9.8314 ZZXY= 15.2845 N-N= 1.163488607669D+03 E-N=-4.152855485528D+03 KE= 7.788535844313D+02 Exact polarizability: 312.846 -3.674 161.137 -5.011 -10.509 85.094 Approx polarizability: 320.945 -2.373 218.250 -7.809 -17.416 115.539 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -16.3252 -3.5314 -0.0013 0.0004 0.0009 10.3203 Low frequencies --- 20.9935 36.9088 40.1223 Diagonal vibrational polarizability: 30.4144498 22.2394293 68.6308142 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.4957 36.5152 40.0644 Red. masses -- 1.2324 2.6101 4.1354 Frc consts -- 0.0002 0.0021 0.0039 IR Inten -- 0.3962 0.1603 0.1443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.06 0.00 0.12 -0.05 0.02 0.00 2 8 -0.01 0.01 0.01 -0.03 0.02 0.03 -0.03 0.01 0.07 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 4 6 -0.01 -0.01 0.02 -0.02 -0.02 0.00 -0.02 0.00 -0.09 5 6 0.00 -0.01 0.01 0.00 -0.03 -0.03 0.00 -0.01 -0.13 6 6 0.00 0.00 -0.01 0.02 -0.02 -0.05 0.02 -0.01 -0.07 7 6 0.01 0.00 -0.04 0.03 0.00 -0.06 0.02 -0.01 0.04 8 6 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 0.00 0.09 9 8 0.00 0.02 -0.05 0.01 0.04 -0.03 0.01 0.00 0.21 10 1 0.00 0.02 -0.04 0.00 0.05 -0.01 0.00 0.01 0.22 11 1 0.01 0.01 -0.06 0.04 0.01 -0.08 0.03 -0.01 0.09 12 1 0.01 -0.01 -0.02 0.03 -0.03 -0.07 0.03 -0.02 -0.10 13 6 0.00 -0.02 0.02 -0.01 -0.05 -0.03 -0.01 -0.02 -0.17 14 7 0.00 -0.02 0.03 0.00 -0.06 0.02 0.00 -0.03 -0.17 15 6 0.00 -0.01 0.02 0.00 -0.04 0.01 0.00 -0.02 -0.12 16 6 -0.01 0.02 0.04 0.00 0.06 0.13 0.04 -0.02 -0.06 17 6 0.00 0.03 0.02 0.01 0.10 0.12 0.05 0.01 0.04 18 6 0.00 0.01 -0.02 0.02 0.03 0.01 0.02 0.02 0.09 19 6 0.01 -0.02 -0.04 0.02 -0.07 -0.11 -0.02 0.01 0.02 20 6 0.01 -0.03 -0.02 0.01 -0.11 -0.11 -0.03 -0.02 -0.09 21 1 0.02 -0.05 -0.03 0.01 -0.19 -0.20 -0.07 -0.02 -0.13 22 1 0.02 -0.03 -0.07 0.03 -0.12 -0.21 -0.05 0.02 0.05 23 6 0.01 0.02 -0.03 0.03 0.08 0.00 0.03 0.06 0.24 24 1 -0.09 -0.41 0.31 0.09 0.39 -0.23 -0.11 -0.13 0.46 25 1 0.12 0.52 0.18 -0.06 -0.24 -0.14 0.18 0.32 0.39 26 1 -0.01 -0.06 -0.58 0.09 0.14 0.37 0.04 0.03 -0.01 27 1 -0.01 0.05 0.04 0.02 0.19 0.22 0.08 0.02 0.10 28 1 -0.02 0.03 0.07 -0.01 0.11 0.22 0.06 -0.02 -0.09 29 1 0.00 -0.02 0.02 -0.02 -0.05 -0.07 -0.01 -0.02 -0.18 30 1 -0.01 -0.01 0.04 -0.04 -0.03 0.02 -0.03 0.00 -0.14 31 1 -0.02 0.00 0.06 -0.07 0.02 0.16 -0.06 0.02 0.05 32 1 -0.03 0.02 0.07 -0.07 0.05 0.15 0.01 -0.02 -0.06 33 1 -0.01 -0.03 0.06 -0.07 -0.08 0.13 -0.12 0.05 -0.05 4 5 6 A A A Frequencies -- 47.6675 75.2612 104.1497 Red. masses -- 4.4510 3.3096 5.0610 Frc consts -- 0.0060 0.0110 0.0323 IR Inten -- 0.0878 3.8825 1.1882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.06 -0.10 -0.01 -0.04 0.25 -0.11 0.01 -0.01 2 8 -0.08 0.07 -0.05 0.00 0.04 -0.23 -0.04 0.02 0.03 3 6 -0.04 0.01 0.00 0.00 0.02 -0.13 0.00 -0.01 -0.06 4 6 -0.05 -0.06 0.05 0.00 0.01 -0.13 -0.01 -0.04 -0.16 5 6 -0.01 -0.11 0.08 0.00 0.00 -0.02 0.02 -0.06 -0.18 6 6 0.05 -0.09 0.08 0.00 -0.02 0.12 0.05 -0.04 -0.19 7 6 0.07 -0.02 0.04 0.00 -0.02 0.13 0.06 -0.02 -0.10 8 6 0.02 0.03 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 9 8 0.04 0.10 -0.05 0.00 0.00 0.02 0.04 0.01 0.19 10 1 0.00 0.13 -0.07 0.00 0.00 -0.03 0.02 0.02 0.22 11 1 0.12 0.00 0.04 0.01 -0.04 0.25 0.09 -0.01 -0.07 12 1 0.09 -0.13 0.10 0.00 -0.04 0.22 0.07 -0.06 -0.22 13 6 -0.01 -0.14 0.08 0.00 0.00 -0.03 0.02 -0.05 -0.10 14 7 -0.01 -0.13 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.12 15 6 0.00 -0.08 -0.02 0.00 0.01 0.00 0.00 0.03 0.16 16 6 -0.06 -0.09 -0.11 0.00 -0.01 -0.03 -0.04 0.03 0.10 17 6 -0.04 0.00 -0.10 0.00 -0.02 -0.03 -0.05 0.02 0.02 18 6 0.05 0.09 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 19 6 0.11 0.08 0.07 0.00 0.02 0.02 0.04 0.07 0.13 20 6 0.08 0.00 0.06 0.00 0.02 0.02 0.04 0.07 0.20 21 1 0.13 0.00 0.12 0.00 0.03 0.03 0.07 0.09 0.24 22 1 0.17 0.15 0.14 0.00 0.03 0.04 0.08 0.09 0.13 23 6 0.07 0.20 0.02 0.00 0.00 0.01 -0.03 -0.04 -0.20 24 1 0.02 0.27 0.01 -0.01 -0.01 0.02 0.11 -0.10 -0.26 25 1 0.06 0.21 0.02 0.01 0.01 0.02 -0.15 -0.03 -0.25 26 1 0.16 0.22 0.06 0.00 0.00 0.00 -0.06 -0.05 -0.26 27 1 -0.09 -0.01 -0.17 -0.01 -0.03 -0.04 -0.09 -0.01 -0.06 28 1 -0.13 -0.15 -0.18 0.00 -0.02 -0.05 -0.07 0.01 0.09 29 1 -0.02 -0.16 0.16 0.01 0.01 -0.07 0.07 -0.03 -0.20 30 1 -0.10 -0.08 0.05 0.00 0.03 -0.23 -0.04 -0.04 -0.18 31 1 -0.18 0.12 -0.15 -0.02 -0.05 0.37 -0.13 0.05 0.08 32 1 -0.21 -0.01 -0.09 -0.07 0.25 0.42 -0.04 -0.01 -0.06 33 1 -0.13 0.07 -0.08 0.04 -0.37 0.33 -0.20 -0.01 -0.06 7 8 9 A A A Frequencies -- 146.7765 179.8869 191.7951 Red. masses -- 4.7826 3.7699 5.2223 Frc consts -- 0.0607 0.0719 0.1132 IR Inten -- 0.5624 3.9134 0.3174 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.00 0.04 0.00 0.01 0.15 0.00 0.00 2 8 0.04 -0.02 -0.03 0.02 -0.03 0.20 0.08 0.01 -0.10 3 6 -0.02 0.05 -0.04 0.02 0.00 0.02 0.07 -0.01 0.00 4 6 -0.01 0.10 -0.06 0.02 0.01 -0.13 0.06 -0.06 0.07 5 6 -0.03 0.12 -0.04 0.02 0.00 -0.08 0.05 -0.08 0.04 6 6 -0.07 0.11 -0.09 0.04 -0.03 0.12 0.13 -0.04 -0.07 7 6 -0.08 0.07 -0.08 0.04 -0.02 0.12 0.15 0.00 -0.07 8 6 -0.06 0.03 0.00 0.04 0.01 -0.02 0.13 0.01 0.01 9 8 -0.08 -0.03 0.12 0.04 0.05 -0.19 0.15 0.07 0.10 10 1 -0.05 -0.05 0.14 0.03 0.06 -0.20 0.10 0.10 0.11 11 1 -0.11 0.06 -0.09 0.05 -0.03 0.19 0.17 0.01 -0.13 12 1 -0.09 0.14 -0.11 0.05 -0.05 0.23 0.17 -0.08 -0.15 13 6 -0.04 0.04 0.03 0.01 0.02 -0.18 0.01 -0.06 0.06 14 7 0.02 -0.05 0.18 -0.01 0.00 0.13 -0.07 0.01 0.05 15 6 0.00 -0.13 0.07 -0.03 0.00 0.04 -0.09 0.03 0.01 16 6 -0.07 -0.14 -0.02 -0.06 -0.02 -0.01 -0.13 0.03 -0.02 17 6 -0.06 -0.09 -0.09 -0.07 -0.03 -0.05 -0.14 0.00 -0.05 18 6 0.03 -0.03 -0.04 -0.05 -0.01 -0.02 -0.17 0.00 -0.04 19 6 0.08 -0.08 -0.03 -0.03 -0.01 0.00 -0.16 -0.03 -0.07 20 6 0.06 -0.14 0.02 -0.03 -0.01 0.02 -0.14 0.00 -0.03 21 1 0.10 -0.18 0.04 -0.04 0.00 0.02 -0.15 0.02 -0.03 22 1 0.14 -0.06 -0.02 -0.02 -0.01 0.00 -0.15 -0.04 -0.09 23 6 0.08 0.18 0.05 -0.04 0.06 0.03 -0.16 0.07 0.09 24 1 -0.05 0.27 0.08 -0.10 0.10 0.05 -0.27 0.12 0.13 25 1 0.10 0.24 0.08 -0.01 0.08 0.05 -0.08 0.06 0.13 26 1 0.24 0.20 0.07 0.02 0.07 0.05 -0.12 0.08 0.14 27 1 -0.11 -0.08 -0.14 -0.08 -0.05 -0.09 -0.13 -0.01 -0.04 28 1 -0.12 -0.16 -0.02 -0.07 -0.02 -0.01 -0.15 0.03 0.00 29 1 -0.12 0.04 -0.08 0.04 0.06 -0.49 0.08 -0.04 0.05 30 1 0.03 0.12 -0.05 0.02 0.02 -0.22 0.05 -0.07 0.12 31 1 0.22 -0.08 0.02 0.05 -0.05 0.26 0.18 -0.02 -0.17 32 1 0.20 0.08 0.02 0.31 -0.03 -0.18 0.00 0.04 0.12 33 1 0.18 0.04 0.01 -0.22 0.10 -0.16 0.33 -0.01 0.11 10 11 12 A A A Frequencies -- 207.7708 254.0968 284.8302 Red. masses -- 3.9354 1.5859 4.2606 Frc consts -- 0.1001 0.0603 0.2037 IR Inten -- 2.2443 2.3758 1.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.01 0.01 -0.01 0.00 -0.01 0.12 -0.05 -0.01 2 8 0.03 -0.04 0.02 0.01 0.00 0.04 -0.08 -0.08 -0.02 3 6 -0.04 0.04 0.00 0.01 0.01 -0.07 -0.13 -0.01 -0.01 4 6 -0.05 0.04 -0.02 0.01 0.01 -0.08 -0.11 -0.04 0.00 5 6 -0.03 0.00 -0.02 0.00 0.00 0.03 -0.04 -0.10 0.02 6 6 0.00 0.00 0.03 0.01 0.00 0.03 -0.02 -0.10 -0.01 7 6 0.01 0.02 0.05 0.01 0.01 -0.05 -0.01 -0.05 -0.05 8 6 -0.03 0.05 0.01 0.01 0.00 -0.05 -0.08 0.01 -0.01 9 8 -0.02 0.11 -0.02 0.01 -0.01 0.04 -0.05 0.22 0.05 10 1 -0.06 0.14 -0.03 0.02 -0.02 0.05 -0.20 0.31 0.06 11 1 0.03 0.02 0.09 0.00 0.00 -0.03 0.04 -0.03 -0.07 12 1 0.02 -0.01 0.06 0.01 -0.01 0.10 -0.01 -0.11 -0.01 13 6 -0.06 -0.11 -0.03 0.00 -0.02 0.15 0.02 -0.03 0.01 14 7 -0.04 -0.13 -0.19 0.00 0.01 -0.05 -0.01 0.01 0.14 15 6 -0.04 -0.09 -0.05 0.00 0.00 0.00 0.04 0.10 0.02 16 6 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.06 0.07 -0.02 17 6 -0.02 0.06 0.11 -0.01 0.01 0.00 0.06 0.02 -0.08 18 6 0.00 0.05 0.08 -0.01 0.00 -0.01 0.07 0.01 -0.09 19 6 0.02 0.05 0.11 -0.01 -0.01 -0.02 0.05 0.04 -0.09 20 6 -0.01 -0.03 0.04 -0.01 0.00 0.00 0.07 0.09 -0.02 21 1 0.00 -0.05 0.02 0.00 0.00 0.00 0.08 0.09 0.00 22 1 0.04 0.07 0.12 -0.01 -0.02 -0.03 0.03 0.03 -0.11 23 6 -0.02 -0.02 -0.13 -0.01 0.00 0.01 0.05 -0.12 0.12 24 1 0.14 -0.10 -0.19 -0.03 0.01 0.02 -0.03 -0.14 0.18 25 1 -0.17 -0.01 -0.19 0.01 0.00 0.02 0.25 -0.24 0.18 26 1 -0.07 -0.04 -0.21 -0.01 0.00 0.02 -0.11 -0.13 0.22 27 1 -0.02 0.09 0.13 0.00 0.01 0.01 0.05 0.02 -0.10 28 1 -0.07 -0.04 0.03 -0.01 0.00 0.01 0.09 0.08 -0.02 29 1 -0.13 -0.14 0.14 -0.01 -0.05 0.37 0.08 0.00 -0.15 30 1 -0.05 0.04 -0.03 0.01 0.02 -0.13 -0.16 -0.05 -0.02 31 1 0.38 -0.16 0.01 -0.02 -0.06 0.50 0.21 -0.21 0.09 32 1 0.35 0.11 0.01 0.41 0.09 -0.25 0.26 0.07 -0.04 33 1 0.30 0.12 0.01 -0.44 -0.04 -0.28 0.07 0.02 -0.05 13 14 15 A A A Frequencies -- 310.4585 328.3403 350.5900 Red. masses -- 1.9222 3.3266 4.3052 Frc consts -- 0.1092 0.2113 0.3118 IR Inten -- 2.3578 1.3737 12.3951 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 0.08 0.02 -0.08 -0.16 -0.02 2 8 0.01 0.02 -0.12 0.02 0.07 0.05 0.02 -0.12 0.03 3 6 0.01 -0.01 0.07 0.04 0.04 -0.04 -0.01 -0.05 -0.08 4 6 0.01 -0.02 0.15 0.02 0.02 -0.06 0.02 0.03 -0.04 5 6 0.00 0.00 0.05 0.00 0.01 0.03 -0.01 0.05 0.11 6 6 0.00 0.02 -0.04 0.01 0.01 0.04 0.01 0.05 0.11 7 6 0.00 0.01 0.00 0.00 0.04 -0.04 0.01 0.00 -0.12 8 6 0.00 -0.01 0.06 0.02 0.02 -0.05 0.03 -0.02 -0.10 9 8 0.00 -0.02 -0.01 -0.01 -0.14 0.01 0.07 0.15 0.09 10 1 0.02 -0.02 -0.03 0.10 -0.22 0.03 -0.07 0.24 0.12 11 1 0.00 0.02 -0.09 0.01 0.05 -0.05 -0.07 -0.02 -0.16 12 1 0.00 0.03 -0.17 0.01 0.00 0.10 -0.01 0.05 0.20 13 6 -0.01 0.01 -0.11 -0.03 -0.06 0.01 -0.01 0.09 0.01 14 7 0.00 -0.02 0.06 -0.01 -0.10 0.10 0.01 0.06 0.11 15 6 -0.01 -0.02 -0.04 -0.02 -0.06 -0.04 -0.02 -0.04 -0.10 16 6 -0.01 -0.01 -0.03 -0.07 -0.01 -0.07 -0.01 -0.07 -0.12 17 6 0.00 0.01 0.02 -0.02 0.13 -0.03 0.01 0.01 0.07 18 6 0.01 0.03 0.04 0.02 0.16 0.01 0.02 0.07 0.17 19 6 0.01 0.03 0.03 0.05 0.11 -0.02 -0.01 0.02 0.08 20 6 -0.01 -0.02 -0.03 0.03 -0.04 -0.06 -0.04 -0.06 -0.12 21 1 -0.02 -0.02 -0.05 0.07 -0.09 -0.07 -0.08 -0.08 -0.19 22 1 0.01 0.03 0.05 0.12 0.12 -0.04 -0.05 0.02 0.09 23 6 -0.01 -0.02 -0.02 -0.06 -0.17 0.08 0.00 0.00 -0.07 24 1 0.06 -0.06 -0.04 0.05 -0.32 0.10 0.22 -0.08 -0.16 25 1 -0.05 -0.03 -0.04 0.10 -0.37 0.10 -0.20 0.04 -0.16 26 1 -0.05 -0.03 -0.04 -0.41 -0.21 0.13 -0.03 -0.01 -0.19 27 1 0.00 0.01 0.02 -0.07 0.18 -0.04 0.03 -0.01 0.08 28 1 -0.01 -0.02 -0.04 -0.15 -0.04 -0.07 0.01 -0.10 -0.19 29 1 -0.01 0.04 -0.34 -0.07 -0.05 -0.13 -0.01 0.12 -0.24 30 1 0.01 -0.01 0.13 0.02 0.02 -0.06 0.07 0.04 -0.04 31 1 -0.01 -0.06 0.51 0.01 0.10 -0.13 -0.14 -0.04 -0.15 32 1 0.39 0.19 -0.20 -0.10 0.02 0.06 -0.21 -0.28 0.01 33 1 -0.39 -0.12 -0.25 0.12 0.12 0.08 -0.01 -0.17 0.03 16 17 18 A A A Frequencies -- 366.7914 407.6391 426.1830 Red. masses -- 3.7467 4.2296 3.1363 Frc consts -- 0.2970 0.4141 0.3356 IR Inten -- 5.4976 0.6547 1.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 0.03 -0.05 -0.07 -0.01 0.01 0.02 0.00 2 8 -0.05 0.10 0.04 0.05 -0.04 0.00 -0.02 0.01 0.00 3 6 -0.01 0.06 -0.05 0.01 0.01 -0.04 0.00 0.00 0.00 4 6 -0.04 -0.06 -0.01 0.02 0.06 0.08 0.00 -0.02 -0.03 5 6 0.00 -0.12 0.11 0.01 0.05 0.13 0.00 -0.02 -0.03 6 6 -0.01 -0.13 0.11 0.01 0.05 0.18 0.00 -0.02 -0.05 7 6 0.00 0.00 -0.14 -0.01 0.05 -0.14 0.00 -0.02 0.03 8 6 -0.03 0.04 -0.10 0.00 0.02 -0.13 0.00 -0.01 0.03 9 8 -0.07 -0.12 0.06 0.00 0.00 0.08 0.00 0.00 -0.02 10 1 0.04 -0.19 0.09 0.00 0.00 0.10 0.00 0.00 -0.02 11 1 0.10 0.04 -0.19 -0.05 0.04 -0.21 0.01 -0.02 0.06 12 1 0.01 -0.16 0.19 -0.01 0.06 0.28 0.00 -0.02 -0.07 13 6 0.03 -0.02 -0.05 -0.02 -0.04 -0.18 0.01 0.02 0.07 14 7 -0.01 0.03 0.06 0.02 -0.10 -0.13 0.00 0.03 0.02 15 6 0.01 0.07 -0.05 0.02 -0.03 0.02 0.00 0.01 -0.01 16 6 0.06 0.02 -0.04 0.02 0.10 0.18 0.03 0.10 0.15 17 6 0.04 -0.07 0.05 -0.03 -0.02 -0.10 -0.03 -0.11 -0.16 18 6 0.00 -0.07 0.07 -0.04 -0.07 -0.16 0.01 0.02 0.04 19 6 -0.05 -0.04 0.04 0.03 0.04 0.05 0.03 0.11 0.17 20 6 -0.04 0.05 -0.05 0.02 0.00 0.07 -0.04 -0.13 -0.21 21 1 -0.10 0.11 -0.07 0.03 0.02 0.10 -0.09 -0.27 -0.41 22 1 -0.14 -0.06 0.08 0.10 0.13 0.16 0.05 0.23 0.35 23 6 0.04 0.08 -0.06 -0.03 0.00 0.04 0.00 -0.01 0.00 24 1 0.06 0.13 -0.11 -0.23 0.08 0.12 0.06 -0.03 -0.03 25 1 -0.12 0.20 -0.11 0.13 -0.01 0.12 -0.04 -0.01 -0.02 26 1 0.22 0.09 -0.14 0.02 0.02 0.13 -0.01 -0.01 -0.03 27 1 0.10 -0.13 0.06 -0.04 -0.02 -0.11 -0.07 -0.25 -0.37 28 1 0.16 0.04 -0.08 0.01 0.20 0.37 0.07 0.20 0.30 29 1 0.11 0.03 -0.30 -0.10 -0.04 -0.35 0.02 0.01 0.14 30 1 -0.10 -0.08 -0.03 0.04 0.06 0.09 -0.01 -0.02 -0.02 31 1 0.18 0.03 -0.04 -0.10 0.01 0.00 0.03 -0.01 0.00 32 1 0.11 0.22 0.04 -0.07 -0.13 -0.02 0.02 0.04 0.01 33 1 0.16 0.26 0.05 -0.07 -0.12 -0.02 0.02 0.04 0.01 19 20 21 A A A Frequencies -- 462.3187 475.4262 486.3557 Red. masses -- 2.7876 6.6033 4.8199 Frc consts -- 0.3511 0.8794 0.6717 IR Inten -- 9.6130 9.2405 1.1475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.05 0.06 0.01 0.02 0.08 0.01 2 8 0.01 0.00 -0.05 -0.12 0.02 -0.01 -0.06 0.04 -0.01 3 6 0.00 -0.03 0.23 -0.01 -0.10 0.02 0.00 -0.03 0.04 4 6 0.00 0.03 -0.17 -0.03 -0.11 0.00 0.03 -0.07 0.03 5 6 0.00 0.00 0.05 -0.16 0.02 0.01 0.06 -0.06 -0.01 6 6 0.00 0.00 0.07 -0.02 0.05 0.07 -0.04 -0.11 0.08 7 6 0.00 0.02 -0.15 0.03 0.05 -0.05 -0.03 -0.08 -0.08 8 6 -0.01 -0.03 0.20 0.17 -0.06 -0.02 -0.05 -0.04 -0.04 9 8 -0.01 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.05 0.05 10 1 0.00 0.06 -0.44 0.17 -0.01 -0.05 -0.11 0.14 -0.24 11 1 0.00 0.08 -0.53 -0.11 0.01 -0.11 0.01 -0.07 -0.13 12 1 0.00 0.01 0.03 0.07 -0.05 0.10 -0.08 -0.08 0.15 13 6 0.00 -0.02 0.02 -0.20 0.13 -0.05 0.13 0.18 -0.07 14 7 0.00 -0.02 0.00 -0.20 0.14 -0.08 0.13 0.20 -0.15 15 6 0.01 0.00 -0.02 -0.19 0.01 0.06 0.05 -0.10 0.12 16 6 0.01 0.02 0.00 -0.07 -0.10 0.10 -0.05 -0.12 0.03 17 6 0.00 0.00 0.00 -0.03 -0.05 0.03 -0.04 0.07 -0.05 18 6 -0.01 -0.01 -0.01 0.17 -0.02 -0.04 -0.03 0.13 0.03 19 6 -0.01 0.00 0.01 0.05 0.07 -0.07 0.04 -0.02 -0.02 20 6 0.00 0.01 0.00 0.00 0.02 0.01 0.00 -0.17 0.08 21 1 -0.01 0.03 0.01 0.14 -0.10 0.06 0.06 -0.28 0.04 22 1 -0.01 0.01 0.03 -0.02 0.05 -0.05 0.20 -0.04 -0.16 23 6 -0.01 0.00 0.00 0.24 -0.07 0.01 -0.10 0.00 0.01 24 1 -0.02 0.02 0.00 0.22 -0.08 0.03 -0.01 -0.08 0.01 25 1 -0.01 0.01 0.00 0.30 -0.10 0.03 -0.06 -0.08 0.01 26 1 0.01 0.01 0.00 0.19 -0.07 0.03 -0.26 -0.02 0.02 27 1 0.02 0.00 0.02 -0.18 0.07 -0.03 -0.11 0.07 -0.13 28 1 0.02 0.03 0.01 -0.01 -0.09 0.07 -0.25 -0.20 0.03 29 1 -0.01 -0.02 0.01 -0.15 0.13 0.01 0.24 0.19 0.10 30 1 0.00 0.09 -0.57 0.11 -0.05 -0.04 0.00 -0.08 0.01 31 1 -0.01 0.01 -0.03 0.14 -0.10 0.00 0.07 -0.01 0.02 32 1 -0.05 0.02 0.04 0.10 0.18 0.02 0.06 0.15 0.02 33 1 0.03 -0.06 0.03 0.09 0.16 0.02 0.04 0.12 0.02 22 23 24 A A A Frequencies -- 499.4221 524.8781 546.8407 Red. masses -- 1.1623 3.9928 3.6256 Frc consts -- 0.1708 0.6481 0.6388 IR Inten -- 110.8427 7.2021 7.4097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 -0.01 0.02 0.00 2 8 -0.01 0.00 -0.02 0.21 -0.01 -0.01 0.18 0.04 0.02 3 6 0.00 -0.01 0.03 0.06 0.11 0.05 0.10 0.05 -0.02 4 6 0.00 0.00 -0.02 0.00 0.01 0.03 0.06 -0.09 -0.03 5 6 0.00 0.00 0.01 0.02 -0.06 -0.03 0.00 -0.08 0.02 6 6 0.00 -0.01 0.02 0.01 -0.08 0.04 -0.08 -0.11 -0.05 7 6 0.00 0.00 -0.02 0.02 0.06 -0.02 -0.05 -0.01 0.02 8 6 0.00 -0.01 0.04 -0.07 0.11 0.00 -0.05 0.02 0.02 9 8 0.00 0.01 -0.07 -0.13 0.01 0.01 -0.06 0.07 0.00 10 1 0.00 -0.14 0.97 -0.02 -0.06 0.04 -0.09 0.09 0.01 11 1 0.00 0.00 -0.07 0.17 0.11 -0.03 0.04 0.01 0.02 12 1 0.00 -0.01 0.03 0.04 -0.11 0.08 -0.07 -0.11 -0.10 13 6 0.01 0.01 0.00 0.00 -0.06 -0.05 -0.01 0.06 0.03 14 7 0.01 0.01 -0.01 -0.10 0.03 -0.07 -0.03 0.09 0.04 15 6 0.00 -0.01 0.01 -0.07 0.11 0.16 -0.09 -0.12 -0.16 16 6 0.00 -0.01 0.00 -0.05 -0.04 0.03 -0.04 -0.06 0.02 17 6 0.00 0.01 0.00 -0.05 -0.07 -0.03 -0.01 0.04 0.08 18 6 0.00 0.01 0.00 0.10 0.06 0.11 0.01 -0.09 -0.15 19 6 0.00 0.00 0.00 -0.01 0.00 -0.08 0.02 0.08 0.05 20 6 0.00 -0.01 0.01 -0.03 0.02 -0.02 -0.02 -0.01 0.00 21 1 0.00 -0.02 0.01 0.00 -0.17 -0.19 0.08 0.13 0.26 22 1 0.01 0.00 -0.01 -0.11 -0.15 -0.27 0.06 0.26 0.34 23 6 -0.01 0.00 0.00 0.12 -0.03 0.01 0.06 -0.02 -0.01 24 1 0.00 0.00 0.00 0.25 -0.10 -0.04 -0.10 0.05 0.05 25 1 0.00 0.00 0.00 0.04 -0.05 -0.04 0.17 -0.01 0.05 26 1 -0.01 0.00 0.00 0.04 -0.04 -0.04 0.12 -0.01 0.05 27 1 -0.01 0.01 0.00 -0.17 -0.16 -0.28 0.01 0.27 0.35 28 1 -0.01 -0.01 0.01 -0.05 -0.16 -0.19 0.01 0.11 0.28 29 1 0.01 0.01 0.00 0.06 -0.06 0.07 0.08 0.10 -0.04 30 1 0.00 0.01 -0.12 -0.14 -0.03 0.00 -0.03 -0.11 -0.04 31 1 0.01 -0.01 -0.01 -0.18 0.17 0.03 -0.11 0.19 0.02 32 1 0.00 0.01 0.00 -0.11 -0.23 -0.03 -0.07 -0.10 -0.01 33 1 0.01 0.01 0.00 -0.11 -0.24 -0.04 -0.06 -0.08 -0.01 25 26 27 A A A Frequencies -- 578.2834 624.0047 630.7743 Red. masses -- 4.4651 4.3001 5.3796 Frc consts -- 0.8798 0.9865 1.2611 IR Inten -- 11.6928 9.7655 7.7704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.02 0.00 0.02 0.01 0.02 -0.08 -0.01 2 8 -0.10 -0.10 -0.01 -0.02 0.00 0.07 0.07 -0.03 0.02 3 6 -0.15 0.08 0.01 0.00 0.02 -0.25 0.02 0.05 -0.07 4 6 -0.15 0.10 0.01 0.02 0.06 -0.07 -0.10 -0.19 -0.05 5 6 0.03 -0.03 0.01 0.05 -0.02 0.35 -0.20 -0.11 0.08 6 6 0.20 0.00 -0.01 0.03 0.04 -0.12 -0.15 -0.07 -0.04 7 6 0.20 0.09 0.02 0.01 -0.08 0.07 -0.05 0.28 0.06 8 6 0.00 0.15 0.03 -0.02 -0.06 0.16 0.10 0.14 0.07 9 8 -0.08 -0.13 -0.02 -0.02 0.01 -0.04 0.10 -0.02 -0.01 10 1 0.19 -0.29 -0.09 -0.05 0.03 -0.09 0.20 -0.08 -0.05 11 1 0.37 0.15 0.02 -0.01 -0.05 -0.21 0.02 0.31 -0.02 12 1 0.29 -0.08 -0.04 -0.02 0.16 -0.64 0.06 -0.24 -0.22 13 6 0.05 0.07 0.01 0.03 -0.01 -0.06 -0.10 0.10 -0.01 14 7 0.01 0.13 0.01 0.00 0.01 -0.07 0.03 -0.01 -0.01 15 6 -0.03 -0.07 -0.05 -0.03 0.00 0.04 0.10 -0.01 0.03 16 6 -0.02 -0.07 0.01 -0.01 -0.03 0.06 0.12 0.01 0.00 17 6 0.01 0.03 0.03 -0.01 -0.01 -0.03 0.11 0.03 -0.07 18 6 0.00 -0.02 -0.07 0.03 0.03 0.02 -0.06 0.05 0.03 19 6 0.01 0.05 0.02 -0.03 0.02 -0.05 0.03 -0.06 0.00 20 6 -0.03 -0.05 0.00 -0.04 0.00 0.05 0.05 -0.04 0.06 21 1 0.04 0.00 0.14 -0.02 -0.06 0.02 0.00 -0.08 -0.04 22 1 0.06 0.15 0.16 -0.04 -0.04 -0.13 0.12 -0.11 -0.14 23 6 0.01 -0.01 -0.01 0.05 0.00 0.00 -0.15 0.04 0.00 24 1 -0.05 0.02 0.02 0.09 -0.03 -0.01 -0.12 0.03 -0.01 25 1 0.06 -0.01 0.02 0.03 -0.01 -0.01 -0.18 0.05 -0.01 26 1 0.02 0.00 0.02 0.02 -0.01 -0.01 -0.16 0.04 -0.01 27 1 0.00 0.16 0.16 -0.08 -0.03 -0.13 0.17 -0.10 -0.14 28 1 -0.03 0.01 0.15 -0.04 -0.07 0.01 0.07 -0.04 -0.05 29 1 0.17 0.10 0.02 0.04 0.02 -0.28 -0.14 0.09 -0.07 30 1 -0.25 0.07 0.00 0.04 0.08 -0.22 -0.17 -0.21 -0.09 31 1 0.02 -0.18 -0.03 0.01 0.00 -0.06 -0.04 0.01 -0.01 32 1 0.01 -0.12 -0.01 -0.02 -0.01 0.01 -0.02 -0.15 -0.01 33 1 0.01 -0.11 -0.02 0.03 0.08 0.03 -0.01 -0.13 -0.02 28 29 30 A A A Frequencies -- 655.5743 714.0287 732.2756 Red. masses -- 6.7693 5.1338 3.1429 Frc consts -- 1.7141 1.5421 0.9930 IR Inten -- 0.0737 0.3627 2.4853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 3 6 0.01 -0.01 0.05 0.00 0.04 -0.32 0.00 0.00 0.03 4 6 0.01 0.02 0.01 0.00 -0.01 0.13 0.00 0.01 -0.02 5 6 0.01 0.02 -0.06 0.00 0.03 -0.22 0.00 -0.01 0.07 6 6 0.00 0.02 0.01 0.00 -0.02 0.17 0.00 0.02 -0.03 7 6 -0.01 -0.03 -0.01 0.00 0.02 -0.15 -0.01 -0.01 0.03 8 6 -0.01 -0.02 -0.04 0.00 -0.05 0.36 0.00 0.00 -0.05 9 8 0.00 0.01 0.01 0.00 0.01 -0.05 0.01 0.00 0.01 10 1 -0.03 0.02 0.02 0.00 0.01 -0.09 0.00 0.00 0.01 11 1 -0.04 -0.05 0.06 -0.01 0.06 -0.45 -0.03 -0.01 0.03 12 1 -0.02 0.02 0.12 0.00 -0.02 0.19 -0.01 0.03 -0.09 13 6 -0.01 -0.07 0.03 0.00 -0.01 0.00 -0.01 -0.03 -0.03 14 7 -0.01 -0.07 0.07 -0.01 -0.01 0.02 -0.04 0.00 -0.03 15 6 -0.02 -0.07 0.06 0.01 0.03 0.05 0.03 0.13 0.20 16 6 0.24 -0.21 0.09 0.01 -0.02 -0.03 0.00 -0.08 -0.09 17 6 0.31 0.08 -0.12 0.03 0.02 0.03 0.05 0.07 0.13 18 6 0.02 0.08 -0.05 -0.01 -0.03 -0.04 -0.03 -0.11 -0.16 19 6 -0.25 0.24 -0.11 0.00 0.03 0.03 0.05 0.08 0.13 20 6 -0.31 -0.07 0.10 -0.01 -0.02 -0.04 0.01 -0.06 -0.10 21 1 -0.23 -0.13 0.12 -0.01 -0.06 -0.09 -0.04 -0.32 -0.42 22 1 -0.18 0.25 -0.14 0.01 0.05 0.07 0.06 0.08 0.11 23 6 0.02 0.04 -0.03 -0.01 0.00 -0.01 -0.05 -0.01 -0.03 24 1 0.03 0.08 -0.06 -0.08 0.04 0.01 -0.33 0.13 0.07 25 1 -0.06 0.11 -0.05 0.02 0.01 0.01 0.12 0.03 0.07 26 1 0.11 0.05 -0.07 0.03 0.01 0.02 0.08 0.03 0.08 27 1 0.24 0.14 -0.15 0.04 0.04 0.07 0.06 0.06 0.11 28 1 0.15 -0.23 0.11 0.01 -0.05 -0.09 -0.03 -0.29 -0.46 29 1 -0.06 -0.07 -0.01 -0.01 -0.03 0.13 -0.01 -0.04 0.02 30 1 0.03 0.02 0.04 0.00 -0.07 0.55 0.00 0.03 -0.13 31 1 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 32 1 0.00 0.02 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 33 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 756.3176 817.4039 829.0952 Red. masses -- 5.3536 4.0767 4.1524 Frc consts -- 1.8043 1.6048 1.6817 IR Inten -- 7.4635 17.3827 14.1369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.01 0.01 0.04 0.01 0.01 0.02 0.00 2 8 0.12 0.04 0.01 0.10 0.02 0.00 0.10 0.01 0.00 3 6 -0.02 0.01 0.00 -0.04 0.01 0.00 -0.10 0.11 0.01 4 6 -0.06 0.07 0.01 -0.10 0.01 0.00 -0.20 0.23 0.04 5 6 -0.09 0.03 0.00 -0.11 0.01 0.00 0.02 -0.03 0.00 6 6 0.15 0.01 0.00 0.07 -0.03 0.00 -0.14 -0.10 -0.01 7 6 0.13 -0.24 -0.03 0.08 -0.14 -0.02 -0.09 -0.10 -0.01 8 6 -0.04 -0.08 -0.01 -0.01 -0.03 0.00 0.04 -0.04 -0.01 9 8 -0.05 0.00 0.00 0.00 -0.01 0.00 0.24 -0.05 -0.01 10 1 -0.09 0.01 0.01 -0.01 -0.01 0.00 0.16 0.00 0.00 11 1 0.10 -0.25 -0.03 0.07 -0.15 -0.02 -0.18 -0.13 -0.05 12 1 0.14 0.02 0.00 0.12 -0.08 0.00 -0.27 0.03 -0.03 13 6 -0.20 0.06 0.00 -0.12 0.15 0.03 0.07 -0.06 -0.02 14 7 -0.18 0.07 0.02 0.09 -0.06 0.00 0.00 0.04 -0.01 15 6 -0.06 -0.02 -0.05 0.10 -0.03 0.00 0.01 0.03 0.04 16 6 0.13 -0.06 0.06 -0.04 0.17 -0.09 -0.01 -0.02 -0.03 17 6 0.13 -0.04 -0.03 -0.01 0.12 -0.04 -0.01 -0.01 -0.02 18 6 -0.01 0.03 0.04 -0.04 -0.02 -0.03 0.00 0.01 0.02 19 6 0.13 -0.05 -0.02 -0.06 -0.05 0.11 0.00 -0.03 -0.03 20 6 0.16 0.03 0.00 -0.10 -0.07 0.12 -0.01 -0.04 -0.03 21 1 0.23 -0.07 0.00 -0.34 -0.15 -0.25 0.06 0.14 0.23 22 1 0.19 -0.09 -0.12 -0.06 -0.21 -0.15 0.06 0.15 0.22 23 6 -0.23 0.05 0.01 0.18 -0.05 -0.01 0.00 0.01 0.01 24 1 -0.22 0.05 0.00 0.11 -0.01 0.02 0.09 -0.04 -0.02 25 1 -0.25 0.06 0.00 0.25 -0.04 0.02 -0.05 -0.02 -0.02 26 1 -0.25 0.06 0.01 0.25 -0.04 0.02 -0.05 -0.01 -0.04 27 1 0.17 -0.12 -0.06 0.03 -0.01 -0.14 0.04 0.11 0.17 28 1 0.26 -0.02 0.03 -0.25 0.05 -0.15 0.02 0.09 0.15 29 1 -0.20 0.07 0.00 -0.29 0.12 -0.01 0.17 -0.05 0.04 30 1 -0.03 0.08 0.01 -0.14 0.00 0.01 -0.47 0.16 -0.02 31 1 -0.08 0.20 0.03 -0.06 0.17 0.02 -0.08 0.18 0.02 32 1 -0.04 -0.01 0.00 -0.03 -0.03 0.00 -0.05 -0.09 -0.01 33 1 -0.04 -0.02 -0.01 -0.03 -0.03 -0.01 -0.05 -0.09 -0.02 34 35 36 A A A Frequencies -- 849.9182 860.6899 862.5552 Red. masses -- 1.7944 1.2595 1.3731 Frc consts -- 0.7637 0.5497 0.6019 IR Inten -- 25.4373 0.2989 17.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 3 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 5 6 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.04 6 6 0.04 0.04 0.03 0.01 0.00 -0.01 0.00 0.02 -0.08 7 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.02 -0.12 8 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.07 9 8 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 11 1 0.01 0.02 -0.17 0.00 -0.02 0.09 0.00 -0.10 0.76 12 1 0.08 0.03 -0.16 0.01 -0.01 0.06 0.00 -0.07 0.49 13 6 -0.04 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 14 7 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 15 6 0.03 0.07 0.11 0.00 -0.01 -0.01 0.00 0.01 0.02 16 6 0.00 0.01 -0.09 0.01 0.05 0.06 0.00 0.00 -0.02 17 6 0.02 0.01 -0.08 0.01 0.05 0.06 0.00 0.00 -0.02 18 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.08 -0.02 -0.01 -0.04 -0.05 0.00 -0.01 0.00 20 6 -0.03 -0.09 -0.04 -0.02 -0.05 -0.05 0.00 -0.01 0.00 21 1 0.04 0.22 0.35 0.09 0.27 0.40 -0.01 -0.01 0.00 22 1 0.13 0.25 0.45 0.08 0.23 0.34 0.02 0.01 0.02 23 6 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.20 -0.08 -0.05 -0.01 0.01 0.00 0.03 -0.01 -0.01 25 1 -0.08 -0.03 -0.05 0.01 0.00 0.01 -0.01 -0.01 -0.01 26 1 -0.05 -0.02 -0.07 0.01 0.00 0.00 -0.01 0.00 -0.01 27 1 0.16 0.23 0.35 -0.10 -0.27 -0.43 0.04 0.07 0.10 28 1 0.02 0.20 0.23 -0.08 -0.28 -0.45 0.01 0.06 0.08 29 1 -0.05 -0.03 0.12 -0.01 0.01 -0.02 0.00 0.00 -0.04 30 1 0.09 -0.01 -0.15 0.00 0.00 0.00 0.01 0.04 -0.32 31 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 875.7314 902.0932 970.6066 Red. masses -- 1.4222 5.2490 1.6414 Frc consts -- 0.6426 2.5167 0.9110 IR Inten -- 37.5544 21.8499 1.3824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.04 0.01 2 8 0.00 0.00 0.01 0.06 0.01 0.00 0.05 -0.01 0.00 3 6 0.00 0.01 -0.05 -0.03 -0.01 0.00 -0.03 -0.03 0.00 4 6 0.00 -0.02 0.15 -0.08 -0.06 -0.02 -0.06 -0.07 -0.01 5 6 0.00 0.01 -0.06 -0.10 0.02 0.02 -0.04 -0.01 0.00 6 6 0.00 -0.01 0.02 0.04 -0.01 -0.01 0.05 0.10 0.02 7 6 0.00 -0.01 0.03 0.05 -0.06 -0.02 -0.01 0.02 0.00 8 6 0.00 0.01 -0.03 0.00 -0.01 0.01 0.01 -0.03 0.00 9 8 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.05 0.02 0.00 11 1 0.01 0.02 -0.17 0.04 -0.08 0.06 -0.23 -0.05 0.02 12 1 0.00 0.02 -0.17 0.13 -0.10 0.01 0.08 0.08 -0.01 13 6 0.00 0.01 0.00 -0.04 0.18 0.01 0.05 -0.04 -0.02 14 7 0.01 -0.01 0.02 0.26 -0.17 -0.03 0.02 0.02 0.00 15 6 0.00 -0.02 -0.03 0.07 0.04 0.09 0.01 0.01 0.01 16 6 0.00 0.00 0.02 -0.03 -0.12 0.05 -0.01 -0.03 -0.03 17 6 0.00 0.00 0.02 -0.14 -0.17 0.10 0.00 0.01 0.03 18 6 0.00 0.00 0.00 0.05 -0.01 0.01 0.00 0.00 0.01 19 6 0.00 0.02 0.00 -0.06 0.19 -0.16 0.01 0.06 0.07 20 6 0.00 0.02 0.00 0.03 0.13 -0.13 -0.02 -0.05 -0.07 21 1 0.00 -0.01 -0.04 0.10 0.16 -0.04 0.11 0.31 0.44 22 1 -0.04 -0.03 -0.07 -0.22 0.34 0.16 -0.10 -0.31 -0.47 23 6 -0.01 0.00 0.00 -0.06 0.02 0.02 0.00 -0.01 -0.02 24 1 -0.04 0.02 0.01 0.02 -0.01 -0.02 -0.12 0.04 0.03 25 1 0.01 0.01 0.01 -0.17 0.03 -0.03 0.08 0.02 0.03 26 1 0.01 0.00 0.01 -0.12 0.01 -0.04 0.05 0.01 0.05 27 1 -0.04 -0.06 -0.08 -0.20 0.10 0.34 -0.06 -0.12 -0.19 28 1 0.00 -0.04 -0.05 0.08 -0.07 0.09 0.04 0.15 0.25 29 1 -0.01 -0.01 0.16 -0.30 0.11 0.01 0.15 -0.03 0.05 30 1 -0.01 0.13 -0.91 -0.10 -0.07 0.07 -0.12 -0.09 0.00 31 1 0.00 0.01 -0.04 -0.04 0.11 0.02 -0.03 0.11 0.02 32 1 -0.01 0.00 0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.00 33 1 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 979.6231 984.5832 988.8466 Red. masses -- 2.0781 1.3461 1.3075 Frc consts -- 1.1750 0.7688 0.7533 IR Inten -- 5.2639 0.6011 0.3152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 8 0.06 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.05 -0.04 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 4 6 -0.09 -0.10 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 5 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.07 0.15 0.00 0.01 0.02 -0.02 -0.01 0.00 -0.12 7 6 -0.03 0.03 0.02 0.00 0.00 0.02 0.01 -0.02 0.09 8 6 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.04 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 11 1 -0.36 -0.05 -0.13 -0.04 0.01 -0.11 0.05 0.08 -0.54 12 1 0.10 0.11 0.17 0.01 -0.01 0.15 -0.02 -0.13 0.77 13 6 0.09 -0.07 0.02 0.01 -0.01 0.02 -0.01 0.01 0.02 14 7 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 15 6 0.01 -0.02 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.02 16 6 0.00 0.00 0.02 0.02 0.06 0.09 0.00 -0.02 -0.02 17 6 -0.01 0.00 0.00 -0.03 -0.06 -0.08 0.00 0.01 0.02 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.02 -0.05 -0.06 0.01 0.02 0.04 0.00 0.00 0.00 20 6 0.01 0.04 0.08 -0.01 -0.03 -0.02 0.00 0.00 -0.01 21 1 -0.10 -0.31 -0.42 0.03 0.10 0.17 0.01 0.04 0.04 22 1 0.08 0.26 0.39 -0.02 -0.15 -0.23 0.00 -0.01 -0.01 23 6 0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 24 1 0.08 -0.04 -0.01 0.05 -0.05 0.01 -0.02 0.01 0.00 25 1 -0.02 -0.03 -0.02 0.02 -0.04 -0.01 0.01 0.00 0.01 26 1 -0.06 0.00 -0.02 -0.09 0.00 -0.01 0.01 0.00 0.01 27 1 -0.02 0.02 0.02 0.11 0.33 0.53 -0.03 -0.07 -0.10 28 1 -0.04 -0.07 -0.08 -0.05 -0.32 -0.54 0.02 0.08 0.13 29 1 0.25 -0.02 -0.13 0.04 0.01 -0.08 -0.04 0.02 -0.15 30 1 -0.19 -0.12 -0.05 -0.02 -0.01 -0.02 0.03 0.02 -0.04 31 1 -0.05 0.16 0.02 0.00 0.02 0.00 0.01 -0.02 0.00 32 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1014.6640 1031.0177 1039.4412 Red. masses -- 1.4071 1.5450 2.5553 Frc consts -- 0.8536 0.9676 1.6267 IR Inten -- 0.2069 6.0484 4.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 5 6 0.00 -0.01 0.02 0.00 0.01 -0.06 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.00 -0.03 0.02 -0.01 0.07 0.00 0.00 0.00 12 1 0.00 0.00 0.07 0.00 0.02 -0.18 0.00 0.00 0.01 13 6 0.01 0.00 -0.04 -0.01 -0.02 0.18 0.00 -0.01 -0.01 14 7 0.00 0.01 0.02 0.00 0.00 -0.08 -0.03 0.02 0.00 15 6 -0.01 -0.03 0.00 -0.01 0.02 0.03 0.01 -0.01 -0.01 16 6 -0.02 0.03 0.01 -0.01 -0.01 -0.01 0.01 0.16 -0.11 17 6 0.01 0.05 -0.05 0.00 0.02 -0.01 -0.05 -0.12 0.11 18 6 -0.01 -0.04 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.01 19 6 0.01 0.04 -0.02 0.02 0.01 0.00 0.02 0.15 -0.10 20 6 0.03 0.02 -0.02 0.00 -0.02 0.00 -0.05 -0.15 0.12 21 1 0.12 -0.06 0.00 0.03 0.01 0.07 0.22 -0.42 0.18 22 1 0.01 0.03 -0.05 0.06 0.00 -0.04 0.31 0.20 -0.20 23 6 -0.02 -0.12 0.08 -0.01 -0.03 0.03 -0.02 0.00 0.02 24 1 0.01 0.22 -0.16 0.01 0.06 -0.05 0.03 0.01 -0.02 25 1 -0.52 0.31 -0.04 -0.16 0.09 -0.01 -0.13 0.03 -0.02 26 1 0.61 -0.05 -0.14 0.17 -0.02 -0.04 -0.01 0.00 -0.04 27 1 0.00 0.12 0.02 -0.03 0.03 -0.02 0.16 -0.35 0.12 28 1 -0.19 -0.06 -0.03 0.00 0.03 0.05 0.37 0.27 -0.18 29 1 0.03 -0.02 0.21 0.00 0.13 -0.89 0.03 -0.01 0.04 30 1 -0.01 -0.01 0.03 0.01 0.02 -0.10 0.02 0.01 0.01 31 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1075.5733 1106.3894 1139.9950 Red. masses -- 1.5274 3.3500 1.2255 Frc consts -- 1.0411 2.4161 0.9384 IR Inten -- 14.7202 22.3081 7.6766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.23 0.03 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.08 -0.17 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.08 -0.19 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.14 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 -0.10 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.16 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.07 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.23 0.12 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.28 0.25 0.03 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.27 -0.38 -0.05 0.01 -0.01 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 14 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.04 0.01 17 6 0.01 0.03 0.03 0.00 0.00 0.00 -0.07 0.01 0.01 18 6 -0.03 -0.08 -0.12 0.00 0.00 0.00 0.00 0.02 -0.01 19 6 0.01 0.01 0.04 0.00 0.00 0.00 0.06 -0.03 0.01 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 21 1 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.38 0.24 -0.10 22 1 -0.04 -0.11 -0.14 0.00 0.00 0.00 0.43 0.04 -0.10 23 6 0.02 0.09 0.13 0.00 0.00 0.00 -0.01 -0.03 0.02 24 1 0.65 -0.23 -0.12 0.00 0.00 0.00 0.00 0.04 -0.03 25 1 -0.42 -0.13 -0.16 -0.01 0.00 0.00 -0.08 0.05 0.00 26 1 -0.32 -0.02 -0.27 0.00 0.00 0.00 0.10 -0.02 -0.02 27 1 -0.04 -0.08 -0.15 -0.01 0.01 0.00 -0.41 0.29 -0.10 28 1 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.52 0.07 -0.12 29 1 0.00 0.00 0.02 0.03 0.00 0.00 -0.03 -0.02 0.08 30 1 0.00 0.00 0.00 0.39 0.26 0.03 -0.01 0.00 0.00 31 1 0.00 0.00 0.00 -0.07 0.27 0.04 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.05 0.16 0.02 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.05 0.16 0.03 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1160.9347 1193.5022 1199.6436 Red. masses -- 1.3243 1.2753 1.1847 Frc consts -- 1.0516 1.0703 1.0046 IR Inten -- 34.8667 1.1511 9.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 0.00 0.02 -0.14 -0.01 0.02 0.00 2 8 0.02 -0.06 -0.01 0.00 -0.01 0.06 0.00 -0.02 0.00 3 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.00 0.00 6 6 -0.06 0.05 0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.04 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 11 1 0.63 0.15 0.02 -0.01 0.00 0.00 -0.05 -0.01 0.00 12 1 -0.52 0.49 0.07 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.34 0.14 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.45 -0.11 0.16 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.26 -0.11 28 1 0.01 0.00 0.00 0.00 0.00 0.00 0.48 0.12 -0.15 29 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 30 1 -0.04 -0.09 -0.01 -0.01 -0.01 0.02 -0.11 -0.04 -0.01 31 1 -0.03 0.11 0.02 0.00 -0.04 0.28 0.01 -0.01 0.00 32 1 -0.03 0.01 0.01 -0.21 0.57 0.26 0.00 0.01 0.00 33 1 -0.03 0.01 0.00 0.21 -0.64 0.09 0.00 0.03 0.00 52 53 54 A A A Frequencies -- 1214.0268 1230.8478 1253.3806 Red. masses -- 1.8121 1.6372 1.4721 Frc consts -- 1.5736 1.4613 1.3625 IR Inten -- 61.5277 73.1124 82.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.01 0.12 0.02 0.01 0.05 0.06 0.01 2 8 -0.03 0.12 0.02 -0.08 0.01 0.00 -0.04 -0.08 -0.01 3 6 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 4 6 -0.01 0.02 0.00 0.03 0.00 0.00 0.02 -0.03 0.00 5 6 -0.13 0.00 0.00 0.11 -0.02 0.00 0.01 0.01 0.00 6 6 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 7 6 0.03 -0.01 0.00 0.00 0.06 0.01 -0.01 -0.06 -0.01 8 6 0.02 -0.04 -0.01 0.00 -0.06 -0.01 0.01 0.11 0.02 9 8 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 10 1 -0.13 0.07 0.01 -0.31 0.17 0.03 0.50 -0.28 -0.04 11 1 0.28 0.07 0.01 0.03 0.08 0.01 -0.42 -0.19 -0.03 12 1 0.01 -0.04 -0.01 0.03 -0.01 0.00 -0.05 0.02 0.00 13 6 0.04 -0.05 0.00 -0.03 0.05 0.00 0.01 0.01 0.00 14 7 0.00 0.03 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 15 6 0.06 -0.01 -0.01 -0.07 0.01 0.01 -0.03 0.01 0.00 16 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 17 6 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 19 6 -0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 21 1 0.09 -0.08 0.02 -0.02 0.01 0.00 0.03 -0.02 0.00 22 1 -0.18 -0.02 0.05 0.13 0.01 -0.03 0.09 0.01 -0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 25 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.03 -0.01 0.00 26 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 27 1 -0.17 0.13 -0.04 0.14 -0.10 0.03 0.08 -0.06 0.02 28 1 0.07 0.00 -0.02 0.02 0.02 -0.01 0.05 0.00 -0.01 29 1 0.26 -0.01 -0.01 -0.20 0.02 0.01 0.02 0.01 0.00 30 1 0.57 0.20 0.03 -0.37 -0.13 -0.02 0.42 0.09 0.01 31 1 -0.14 0.34 0.05 -0.16 0.51 0.06 -0.13 0.37 0.05 32 1 -0.07 -0.26 0.01 -0.15 -0.34 0.02 -0.10 -0.13 0.02 33 1 -0.07 -0.26 -0.08 -0.16 -0.31 -0.12 -0.10 -0.12 -0.06 55 56 57 A A A Frequencies -- 1255.6836 1279.3324 1311.4621 Red. masses -- 2.3188 4.4314 3.6779 Frc consts -- 2.1541 4.2733 3.7270 IR Inten -- 22.8739 69.8015 133.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.02 0.08 0.01 -0.04 0.08 0.01 2 8 -0.02 -0.04 -0.01 -0.06 -0.10 -0.02 -0.04 -0.13 -0.02 3 6 0.00 0.02 0.00 0.06 0.10 0.01 0.01 0.27 0.04 4 6 0.02 0.00 0.00 0.10 0.01 0.00 0.13 -0.03 0.00 5 6 0.02 -0.01 0.00 0.02 -0.03 0.00 -0.13 -0.07 -0.01 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.11 0.02 7 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.02 -0.05 -0.01 8 6 0.00 0.02 0.00 -0.03 -0.02 0.00 -0.19 -0.02 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.13 -0.06 -0.01 10 1 0.08 -0.04 -0.01 -0.06 0.04 0.00 -0.38 0.25 0.04 11 1 -0.12 -0.04 -0.01 -0.09 -0.04 0.00 0.15 0.00 0.00 12 1 -0.02 0.01 0.00 0.06 -0.05 -0.01 0.37 -0.25 -0.03 13 6 -0.02 -0.01 0.00 -0.08 -0.07 0.00 0.02 0.01 0.00 14 7 -0.03 0.02 0.00 -0.14 0.12 0.00 0.04 -0.04 0.00 15 6 0.06 -0.01 0.00 0.34 -0.05 -0.03 -0.07 -0.01 0.02 16 6 -0.03 0.07 -0.04 0.09 -0.05 0.01 -0.01 0.01 0.00 17 6 0.03 -0.02 0.00 -0.11 -0.04 0.05 0.01 0.02 -0.01 18 6 0.27 -0.07 0.00 -0.15 0.06 -0.01 0.01 -0.02 0.01 19 6 0.04 0.00 -0.01 -0.11 0.07 -0.02 0.03 -0.01 0.00 20 6 -0.06 -0.04 0.04 0.12 -0.04 -0.01 -0.03 0.02 -0.01 21 1 -0.28 0.13 -0.02 0.06 0.08 0.01 -0.01 -0.01 -0.02 22 1 -0.40 -0.09 0.15 -0.26 0.05 0.01 0.04 -0.01 0.00 23 6 -0.10 0.03 0.00 0.06 -0.02 0.00 -0.01 0.01 0.00 24 1 -0.20 0.07 0.03 0.10 -0.02 -0.02 -0.01 -0.01 0.01 25 1 -0.23 0.09 -0.03 0.10 -0.02 0.01 0.00 -0.01 0.00 26 1 -0.27 0.02 0.03 0.15 -0.02 -0.01 -0.03 0.00 0.00 27 1 -0.34 0.32 -0.11 -0.34 0.14 -0.01 0.09 -0.05 0.01 28 1 -0.34 0.01 0.06 -0.05 -0.10 0.06 0.05 0.03 -0.02 29 1 -0.10 -0.02 0.00 -0.40 -0.12 -0.09 0.47 0.11 0.03 30 1 -0.03 -0.02 0.00 -0.38 -0.14 -0.02 0.23 0.00 0.00 31 1 -0.04 0.13 0.02 -0.01 0.11 0.01 0.06 -0.12 -0.02 32 1 -0.04 -0.07 0.01 -0.08 -0.12 0.00 -0.02 -0.06 -0.04 33 1 -0.05 -0.06 -0.03 -0.08 -0.11 -0.03 -0.02 -0.06 0.02 58 59 60 A A A Frequencies -- 1326.7089 1337.3045 1344.1842 Red. masses -- 1.6724 1.6936 4.1280 Frc consts -- 1.7344 1.7846 4.3945 IR Inten -- 0.7137 13.4622 8.0856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 2 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 3 6 0.03 -0.02 0.00 0.04 -0.06 -0.01 -0.06 0.06 0.01 4 6 -0.01 -0.02 0.00 -0.02 -0.03 0.00 0.01 0.00 0.00 5 6 -0.02 0.08 0.01 -0.02 0.13 0.02 0.01 -0.10 -0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 -0.04 -0.04 -0.01 -0.09 -0.06 -0.01 0.06 0.04 0.01 8 6 -0.04 0.02 0.00 -0.06 0.04 0.01 0.01 -0.02 0.00 9 8 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.03 0.00 10 1 0.11 -0.05 -0.01 0.24 -0.11 -0.02 -0.28 0.15 0.02 11 1 0.21 0.04 0.01 0.36 0.09 0.01 -0.26 -0.06 -0.01 12 1 0.23 -0.21 -0.03 0.36 -0.32 -0.04 -0.24 0.23 0.03 13 6 0.03 -0.02 -0.01 0.04 -0.04 0.00 -0.01 0.04 0.00 14 7 0.02 -0.01 0.01 -0.01 0.02 0.00 0.03 -0.02 0.01 15 6 0.00 0.14 -0.10 -0.01 -0.03 0.01 0.01 0.18 -0.11 16 6 -0.01 -0.02 0.01 -0.05 -0.01 0.02 -0.18 -0.05 0.07 17 6 0.06 -0.05 0.02 0.00 0.00 0.00 0.11 -0.11 0.05 18 6 0.01 0.00 0.00 0.03 0.07 -0.05 0.07 0.22 -0.16 19 6 -0.06 -0.03 0.04 0.01 0.00 0.00 -0.13 -0.06 0.06 20 6 -0.01 -0.01 0.01 0.04 -0.03 0.02 0.12 -0.13 0.07 21 1 0.31 -0.29 0.12 -0.25 0.20 -0.08 -0.21 0.13 -0.04 22 1 0.44 0.06 -0.13 -0.32 -0.06 0.10 -0.14 -0.07 0.06 23 6 0.00 0.01 0.00 -0.01 -0.02 0.02 -0.02 -0.05 0.04 24 1 0.00 -0.01 0.01 0.00 0.06 -0.05 0.02 0.17 -0.13 25 1 0.00 -0.01 0.00 -0.06 0.06 0.01 -0.15 0.14 0.02 26 1 -0.01 0.00 0.01 0.05 -0.01 -0.03 0.16 -0.03 -0.07 27 1 -0.31 0.26 -0.09 0.25 -0.21 0.08 0.14 -0.12 0.06 28 1 -0.37 -0.09 0.13 0.28 0.06 -0.09 0.20 0.03 -0.05 29 1 -0.08 -0.05 0.02 -0.01 -0.05 -0.01 -0.16 0.00 0.03 30 1 -0.13 -0.06 -0.01 -0.20 -0.09 -0.01 0.29 0.08 0.01 31 1 -0.01 0.05 0.01 -0.03 0.08 0.01 0.02 -0.08 -0.01 32 1 -0.02 -0.02 0.01 -0.02 -0.03 0.02 0.03 0.03 -0.02 33 1 -0.02 -0.02 -0.01 -0.03 -0.02 -0.02 0.03 0.03 0.03 61 62 63 A A A Frequencies -- 1355.4986 1420.4222 1441.1235 Red. masses -- 3.1058 1.6432 1.2802 Frc consts -- 3.3622 1.9534 1.5665 IR Inten -- 379.4369 23.0559 1.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.05 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.11 0.04 0.01 0.05 -0.06 -0.01 0.01 0.00 0.00 4 6 0.07 0.09 0.01 -0.01 0.03 0.00 -0.01 0.00 0.00 5 6 -0.15 0.00 0.00 0.04 -0.02 0.00 0.00 0.01 0.00 6 6 -0.15 0.03 0.00 0.07 -0.02 0.00 0.01 -0.01 0.00 7 6 0.14 -0.02 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 8 6 0.19 -0.11 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 9 8 -0.14 0.06 0.01 0.02 0.01 0.00 0.00 0.00 0.00 10 1 0.33 -0.23 -0.03 0.07 -0.03 0.00 -0.03 0.02 0.00 11 1 -0.01 -0.09 -0.01 0.03 0.06 0.01 -0.01 0.00 0.00 12 1 0.00 -0.13 -0.02 -0.08 0.13 0.02 -0.01 0.01 0.00 13 6 0.04 -0.01 0.00 -0.10 0.07 0.01 0.00 0.00 0.00 14 7 0.03 -0.03 0.00 -0.06 -0.09 -0.01 0.00 0.00 0.00 15 6 -0.03 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 17 6 0.02 0.00 0.00 0.02 -0.03 0.01 0.00 0.01 0.00 18 6 0.02 0.02 -0.02 -0.01 0.01 0.00 -0.03 0.01 0.00 19 6 0.00 -0.02 0.01 -0.04 0.02 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.01 0.05 -0.02 0.00 0.01 0.01 -0.01 21 1 -0.02 -0.01 -0.01 -0.08 0.09 -0.04 0.03 -0.01 0.00 22 1 0.02 -0.01 0.00 0.01 0.03 -0.02 0.06 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.03 0.00 24 1 -0.01 0.02 -0.01 0.02 -0.01 0.00 -0.49 0.27 0.22 25 1 -0.03 0.02 0.00 0.02 -0.01 0.00 -0.48 0.12 -0.24 26 1 0.00 0.00 -0.01 0.02 0.00 0.01 -0.53 -0.11 -0.02 27 1 0.07 -0.04 0.01 -0.12 0.09 -0.03 0.04 -0.02 0.01 28 1 0.06 0.01 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 29 1 0.43 0.08 0.03 0.88 0.29 0.04 0.02 0.00 0.00 30 1 -0.62 -0.11 -0.01 -0.09 0.01 0.00 0.00 0.00 0.00 31 1 0.06 -0.05 -0.01 -0.02 0.06 0.01 0.00 -0.01 0.00 32 1 -0.07 -0.09 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 33 1 -0.07 -0.08 -0.03 -0.02 0.01 -0.02 0.00 -0.01 0.00 64 65 66 A A A Frequencies -- 1445.9535 1469.5547 1497.8547 Red. masses -- 2.4571 2.8355 1.6251 Frc consts -- 3.0267 3.6079 2.1481 IR Inten -- 52.4359 4.0882 14.2049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.09 0.01 2 8 0.04 0.05 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 3 6 -0.15 0.00 0.00 0.00 -0.01 0.00 0.08 -0.03 0.00 4 6 0.10 0.02 0.00 0.01 0.01 0.00 -0.05 0.05 0.01 5 6 0.08 -0.15 -0.02 0.01 -0.03 -0.01 -0.03 -0.11 -0.02 6 6 -0.06 0.13 0.02 0.02 0.00 0.00 0.08 0.02 0.00 7 6 0.01 0.04 0.01 -0.01 0.01 0.00 -0.07 0.03 0.00 8 6 -0.10 -0.14 -0.02 -0.02 -0.01 0.00 -0.05 -0.06 -0.01 9 8 0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.03 0.00 10 1 0.66 -0.36 -0.05 0.06 -0.03 0.00 0.29 -0.15 -0.02 11 1 0.19 0.10 0.01 0.01 0.02 0.00 0.13 0.11 0.01 12 1 0.25 -0.15 -0.02 -0.02 0.04 0.01 -0.06 0.16 0.02 13 6 -0.04 0.03 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 14 7 0.00 -0.01 0.00 0.00 -0.03 0.01 0.03 0.02 0.00 15 6 0.00 0.00 0.00 0.03 0.11 -0.07 -0.01 0.00 0.00 16 6 0.00 0.01 0.00 0.16 -0.07 0.01 -0.01 0.00 0.00 17 6 0.01 -0.01 0.00 -0.17 0.01 0.03 0.00 0.01 0.00 18 6 -0.01 0.00 0.00 0.02 0.12 -0.08 0.01 0.00 0.00 19 6 -0.02 0.01 0.00 0.16 -0.06 0.01 0.00 0.00 0.00 20 6 0.02 0.00 0.00 -0.16 0.02 0.02 0.00 0.01 0.00 21 1 -0.01 0.03 -0.01 0.17 -0.28 0.14 0.02 -0.02 0.01 22 1 0.02 0.01 -0.02 -0.33 -0.17 0.18 0.03 0.00 -0.01 23 6 0.02 0.00 0.00 0.00 -0.06 0.04 0.00 0.00 0.00 24 1 -0.05 0.01 0.03 0.05 0.30 -0.23 0.00 -0.01 0.01 25 1 -0.04 0.00 -0.03 0.04 0.17 0.12 -0.01 0.00 0.00 26 1 -0.05 -0.01 0.01 -0.06 -0.08 -0.16 0.00 0.00 0.01 27 1 -0.03 0.03 -0.01 0.18 -0.30 0.16 0.02 -0.01 0.00 28 1 0.00 0.01 0.00 -0.28 -0.18 0.17 0.03 0.01 -0.01 29 1 -0.10 0.02 0.00 0.13 0.04 0.04 -0.19 -0.05 -0.01 30 1 -0.03 -0.03 0.00 -0.02 0.01 0.00 0.13 0.12 0.02 31 1 -0.12 0.16 0.02 -0.02 0.03 0.00 0.29 -0.43 -0.06 32 1 0.05 0.22 0.08 0.00 0.02 0.01 -0.11 -0.43 -0.15 33 1 0.05 0.23 -0.01 0.00 0.02 -0.01 -0.10 -0.45 0.02 67 68 69 A A A Frequencies -- 1518.0034 1521.1987 1525.4319 Red. masses -- 1.0473 2.0102 1.0563 Frc consts -- 1.4219 2.7407 1.4482 IR Inten -- 5.9730 5.9910 8.7256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.08 0.00 0.00 0.00 0.06 2 8 0.00 0.00 0.00 -0.04 -0.05 0.00 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.08 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.12 -0.09 -0.01 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.10 -0.01 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.06 0.02 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.03 0.06 0.01 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 -0.16 0.24 0.03 0.02 -0.03 0.00 13 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.05 0.03 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.05 -0.04 0.02 0.00 0.01 0.00 22 1 0.03 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 0.00 23 6 0.01 -0.03 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 0.27 -0.20 -0.09 -0.04 -0.09 0.08 0.01 0.05 -0.04 25 1 -0.09 0.62 0.11 -0.06 -0.07 -0.05 0.03 0.02 0.02 26 1 -0.19 0.04 0.65 0.07 0.02 0.03 -0.03 -0.01 -0.02 27 1 0.02 -0.02 0.00 0.06 -0.03 0.01 -0.01 0.01 0.00 28 1 0.01 0.00 0.00 0.07 0.01 -0.02 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.19 -0.07 -0.01 0.02 0.01 0.00 30 1 0.00 0.00 0.00 -0.05 0.08 0.02 0.00 -0.01 0.03 31 1 0.00 0.01 0.00 -0.23 0.40 -0.09 0.04 0.04 -0.71 32 1 0.00 0.01 0.00 -0.02 0.47 0.27 0.30 0.33 -0.02 33 1 0.00 0.01 0.00 -0.15 0.38 -0.17 -0.34 -0.38 -0.12 70 71 72 A A A Frequencies -- 1526.5323 1541.6468 1573.8984 Red. masses -- 1.1271 1.0773 2.9873 Frc consts -- 1.5475 1.5086 4.3600 IR Inten -- 9.0057 52.3330 38.9795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 2 8 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 3 6 0.02 0.00 0.00 0.03 0.01 0.00 -0.05 -0.03 0.00 4 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.04 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.03 0.02 0.00 -0.06 -0.02 0.00 12 1 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.02 0.00 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 14 7 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 15 6 -0.01 -0.04 0.03 0.00 0.00 0.00 0.20 -0.04 0.00 16 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.13 -0.06 0.07 17 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.06 0.10 -0.06 18 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.18 -0.04 -0.01 19 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.10 -0.07 0.07 20 6 0.02 0.02 -0.02 0.00 0.00 0.00 -0.10 0.12 -0.06 21 1 0.02 0.02 -0.02 0.01 -0.01 0.00 0.38 -0.24 0.11 22 1 0.10 0.03 -0.05 0.01 0.00 0.00 0.42 0.02 -0.09 23 6 -0.01 -0.04 0.03 0.00 0.00 0.00 -0.05 0.01 0.00 24 1 0.13 0.52 -0.43 0.00 0.00 0.00 -0.03 -0.01 0.01 25 1 0.36 0.23 0.26 0.00 0.00 0.00 -0.03 -0.02 0.00 26 1 -0.38 -0.11 -0.28 0.00 0.00 0.00 0.01 0.02 -0.01 27 1 -0.04 0.06 -0.02 0.01 -0.01 0.00 0.36 -0.23 0.07 28 1 0.03 0.03 -0.03 0.01 0.00 0.00 0.42 0.04 -0.11 29 1 -0.04 -0.01 -0.01 -0.02 -0.01 0.00 0.14 0.04 -0.02 30 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.08 -0.04 -0.01 31 1 -0.02 0.03 0.06 -0.21 0.31 0.01 0.03 -0.05 -0.01 32 1 -0.03 0.01 0.03 0.54 -0.04 -0.39 -0.01 -0.04 -0.02 33 1 0.02 0.07 -0.01 0.50 -0.19 0.35 -0.01 -0.04 0.00 73 74 75 A A A Frequencies -- 1595.7357 1664.7493 1688.9508 Red. masses -- 4.1270 6.6369 6.5961 Frc consts -- 6.1917 10.8372 11.0859 IR Inten -- 327.4424 2.5950 223.6690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 8 -0.02 -0.07 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.04 0.21 0.03 -0.01 0.01 0.00 -0.18 0.22 0.03 4 6 -0.17 -0.07 -0.01 0.00 0.00 0.00 0.11 -0.09 -0.01 5 6 0.17 -0.04 -0.01 0.01 0.00 0.00 -0.13 0.25 0.03 6 6 -0.01 0.09 0.01 0.01 -0.01 0.00 0.24 -0.26 -0.04 7 6 -0.20 -0.08 -0.01 -0.01 0.00 0.00 -0.11 0.14 0.02 8 6 0.28 -0.09 -0.01 0.01 -0.01 0.00 0.02 -0.29 -0.04 9 8 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 10 1 -0.07 0.02 0.00 0.01 -0.01 0.00 0.35 -0.18 -0.03 11 1 0.48 0.13 0.02 0.01 0.01 0.00 0.02 0.22 0.03 12 1 0.29 -0.17 -0.02 -0.01 0.01 0.00 -0.36 0.30 0.04 13 6 -0.04 0.04 0.01 -0.02 0.01 0.00 0.14 0.06 0.01 14 7 -0.04 -0.02 0.00 0.00 -0.03 0.01 -0.10 -0.06 -0.01 15 6 0.04 -0.01 0.00 0.06 0.30 -0.20 0.05 -0.01 0.00 16 6 -0.01 -0.01 0.01 -0.11 -0.15 0.12 -0.07 0.01 0.01 17 6 -0.01 0.01 -0.01 -0.09 0.22 -0.13 0.07 -0.04 0.01 18 6 0.03 0.00 -0.01 -0.04 -0.31 0.21 -0.06 0.01 0.00 19 6 -0.02 -0.01 0.01 0.10 0.15 -0.12 0.09 0.00 -0.02 20 6 -0.01 0.02 -0.01 0.09 -0.21 0.12 -0.07 0.03 -0.01 21 1 0.06 -0.04 0.02 -0.29 0.08 -0.01 0.03 -0.05 0.04 22 1 0.06 0.00 -0.01 -0.22 0.10 -0.02 -0.10 -0.03 0.04 23 6 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 24 1 0.00 -0.01 0.01 0.04 0.12 -0.10 0.02 -0.01 -0.01 25 1 -0.01 -0.01 0.00 0.23 0.01 0.09 0.01 0.01 0.00 26 1 0.01 0.00 0.00 -0.25 -0.02 -0.07 0.00 0.00 0.01 27 1 0.05 -0.04 0.02 0.32 -0.10 0.00 -0.07 0.08 -0.04 28 1 0.05 0.00 -0.01 0.24 -0.10 0.02 0.05 0.03 -0.03 29 1 0.00 0.06 0.00 0.03 0.01 0.05 -0.02 0.02 -0.01 30 1 0.50 0.14 0.02 0.01 0.00 0.00 -0.08 -0.16 -0.02 31 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 32 1 -0.07 0.13 0.10 0.00 0.00 0.00 0.00 0.02 0.01 33 1 -0.07 0.15 -0.06 0.00 0.00 0.00 0.00 0.02 0.00 76 77 78 A A A Frequencies -- 1705.4367 1709.8749 1763.3689 Red. masses -- 6.5971 6.7880 8.7123 Frc consts -- 11.3051 11.6928 15.9613 IR Inten -- 16.3343 14.9582 181.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 8 0.02 0.02 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 -0.17 -0.11 -0.02 0.20 -0.01 0.00 0.07 -0.08 -0.01 4 6 0.24 0.11 0.02 -0.24 -0.05 -0.01 -0.05 0.04 0.01 5 6 -0.11 -0.18 -0.03 0.13 0.03 0.00 -0.07 -0.12 -0.02 6 6 0.07 0.08 0.01 -0.14 0.05 0.01 -0.04 0.08 0.01 7 6 -0.22 -0.14 -0.02 0.21 0.05 0.01 0.03 -0.03 0.00 8 6 0.19 0.24 0.03 -0.17 -0.07 -0.01 -0.03 0.07 0.01 9 8 -0.01 -0.04 -0.01 0.02 0.01 0.00 0.01 -0.01 0.00 10 1 -0.28 0.15 0.02 0.09 -0.05 -0.01 -0.06 0.04 0.01 11 1 0.27 0.00 0.00 -0.21 -0.08 -0.01 0.02 -0.04 -0.01 12 1 0.10 0.07 0.01 0.05 -0.15 -0.02 0.07 -0.01 0.00 13 6 0.02 0.03 0.01 0.02 0.04 0.01 0.50 0.35 0.04 14 7 -0.01 -0.01 0.00 -0.06 -0.03 -0.01 -0.38 -0.27 -0.03 15 6 0.10 0.00 -0.02 0.16 -0.01 -0.02 0.02 -0.01 0.01 16 6 -0.18 0.00 0.04 -0.24 0.00 0.05 0.09 0.00 -0.02 17 6 0.17 -0.08 0.02 0.22 -0.10 0.02 -0.07 0.03 -0.01 18 6 -0.14 0.01 0.02 -0.18 0.02 0.02 0.05 -0.01 0.00 19 6 0.20 0.01 -0.05 0.25 0.01 -0.06 -0.07 0.00 0.01 20 6 -0.15 0.06 -0.01 -0.20 0.08 -0.02 0.05 -0.03 0.00 21 1 0.07 -0.12 0.08 0.11 -0.17 0.11 -0.01 0.06 0.01 22 1 -0.21 -0.07 0.09 -0.27 -0.08 0.11 0.06 0.02 -0.03 23 6 0.02 0.00 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 24 1 0.03 0.00 -0.01 0.04 0.00 -0.02 0.00 0.00 0.00 25 1 0.03 0.02 0.01 0.03 0.02 0.01 -0.01 0.00 0.00 26 1 -0.01 -0.01 0.02 -0.02 -0.01 0.02 0.01 0.00 0.00 27 1 -0.12 0.17 -0.08 -0.15 0.21 -0.10 0.04 -0.06 0.03 28 1 0.15 0.08 -0.08 0.22 0.10 -0.11 -0.07 -0.04 0.05 29 1 -0.11 -0.01 -0.01 0.03 0.04 -0.01 -0.53 0.13 -0.01 30 1 -0.32 -0.08 -0.01 0.28 0.12 0.02 0.01 0.06 0.01 31 1 0.04 -0.05 -0.01 -0.03 0.05 0.01 -0.01 0.02 0.00 32 1 0.00 -0.05 -0.03 0.00 0.03 0.03 0.00 0.00 0.01 33 1 0.00 -0.06 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3069.3291 3070.8419 3077.4594 Red. masses -- 1.0811 1.0380 1.0367 Frc consts -- 6.0006 5.7671 5.7850 IR Inten -- 20.0350 53.9126 34.4763 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.08 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.31 0.48 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.14 -0.49 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.50 0.06 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.21 -0.92 -0.12 -0.06 0.28 0.04 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 31 1 0.09 0.05 0.01 0.29 0.16 0.03 0.00 0.00 0.00 32 1 -0.10 0.07 -0.16 -0.32 0.22 -0.49 0.00 0.00 0.00 33 1 -0.11 0.02 0.18 -0.33 0.07 0.55 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3140.7160 3144.1013 3162.5821 Red. masses -- 1.1070 1.1010 1.1030 Frc consts -- 6.4337 6.4128 6.5000 IR Inten -- 29.6992 14.7493 12.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 23 6 0.00 0.00 0.00 0.01 0.04 0.08 -0.02 -0.08 0.05 24 1 0.00 0.00 0.00 -0.37 -0.35 -0.54 0.05 0.03 0.09 25 1 0.00 0.00 0.00 0.24 0.16 -0.49 0.25 0.15 -0.53 26 1 0.00 0.00 0.00 0.04 -0.33 0.06 -0.10 0.77 -0.10 27 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.38 -0.24 0.55 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.38 0.07 0.58 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3198.8439 3199.2587 3201.1678 Red. masses -- 1.0886 1.0895 1.1022 Frc consts -- 6.5632 6.5702 6.6546 IR Inten -- 15.1292 17.7401 19.4429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.03 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 -0.05 0.04 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.24 -0.21 0.21 0.03 0.03 -0.03 0.00 0.00 0.00 22 1 -0.28 0.75 -0.45 0.00 -0.01 0.01 0.00 0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 26 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.03 0.02 -0.02 0.61 0.54 -0.49 -0.01 -0.01 0.01 28 1 -0.01 0.02 -0.01 0.08 -0.22 0.13 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 0.01 31 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.82 0.45 0.07 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.08 0.19 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.02 -0.19 88 89 90 A A A Frequencies -- 3219.8759 3220.6524 3228.8038 Red. masses -- 1.0904 1.0939 1.0944 Frc consts -- 6.6604 6.6855 6.7221 IR Inten -- 3.2444 7.9206 3.9134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.08 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.06 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.07 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 -0.05 -0.04 0.04 0.00 0.00 0.00 21 1 0.06 0.05 -0.05 0.58 0.50 -0.49 -0.04 -0.03 0.03 22 1 -0.01 0.03 -0.02 -0.12 0.31 -0.18 0.02 -0.04 0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.18 0.15 -0.14 28 1 0.00 0.00 0.00 -0.03 0.07 -0.04 -0.31 0.79 -0.44 29 1 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 30 1 0.29 -0.93 -0.13 -0.03 0.10 0.01 0.00 0.00 0.00 31 1 0.07 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3234.5279 3262.8643 3762.7300 Red. masses -- 1.0910 1.0934 1.0648 Frc consts -- 6.7252 6.8584 8.8824 IR Inten -- 4.0340 0.4162 160.3340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.06 -0.06 -0.01 0.00 0.00 0.00 7 6 0.03 -0.08 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.84 0.12 11 1 -0.30 0.91 0.13 -0.07 0.20 0.03 0.00 0.00 0.00 12 1 -0.15 -0.16 -0.02 0.67 0.69 0.10 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 241.11028 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1404.596209 12750.811197 13889.005223 X 0.999993 0.003752 0.000292 Y -0.003750 0.999979 -0.005321 Z -0.000312 0.005319 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06166 0.00679 0.00624 Rotational constants (GHZ): 1.28488 0.14154 0.12994 Zero-point vibrational energy 712125.2 (Joules/Mol) 170.20201 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.61 52.54 57.64 68.58 108.28 (Kelvin) 149.85 211.18 258.82 275.95 298.94 365.59 409.81 446.68 472.41 504.42 527.73 586.50 613.18 665.17 684.03 699.76 718.56 755.18 786.78 832.02 897.80 907.54 943.22 1027.33 1053.58 1088.17 1176.06 1192.88 1222.84 1238.34 1241.02 1259.98 1297.91 1396.48 1409.46 1416.59 1422.73 1459.87 1483.40 1495.52 1547.51 1591.85 1640.20 1670.32 1717.18 1726.02 1746.71 1770.91 1803.33 1806.65 1840.67 1886.90 1908.84 1924.08 1933.98 1950.26 2043.67 2073.45 2080.40 2114.36 2155.08 2184.07 2188.66 2194.75 2196.34 2218.08 2264.49 2295.90 2395.20 2430.02 2453.74 2460.13 2537.09 4416.07 4418.25 4427.77 4518.78 4523.65 4550.24 4602.42 4603.01 4605.76 4632.68 4633.79 4645.52 4653.76 4694.53 5413.72 Zero-point correction= 0.271234 (Hartree/Particle) Thermal correction to Energy= 0.287673 Thermal correction to Enthalpy= 0.288617 Thermal correction to Gibbs Free Energy= 0.224828 Sum of electronic and zero-point Energies= -785.204825 Sum of electronic and thermal Energies= -785.188386 Sum of electronic and thermal Enthalpies= -785.187442 Sum of electronic and thermal Free Energies= -785.251231 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 180.517 62.379 134.256 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 33.875 Vibrational 178.740 56.417 58.040 Vibration 1 0.593 1.986 6.789 Vibration 2 0.594 1.982 5.440 Vibration 3 0.594 1.981 5.256 Vibration 4 0.595 1.978 4.912 Vibration 5 0.599 1.966 4.011 Vibration 6 0.605 1.946 3.375 Vibration 7 0.617 1.906 2.714 Vibration 8 0.629 1.867 2.330 Vibration 9 0.634 1.851 2.210 Vibration 10 0.641 1.829 2.063 Vibration 11 0.665 1.756 1.702 Vibration 12 0.683 1.702 1.504 Vibration 13 0.699 1.654 1.360 Vibration 14 0.712 1.619 1.268 Vibration 15 0.727 1.574 1.164 Vibration 16 0.740 1.541 1.093 Vibration 17 0.772 1.454 0.935 Vibration 18 0.788 1.413 0.871 Vibration 19 0.820 1.334 0.759 Vibration 20 0.832 1.305 0.723 Vibration 21 0.842 1.280 0.693 Vibration 22 0.855 1.251 0.660 Vibration 23 0.880 1.195 0.599 Vibration 24 0.902 1.147 0.551 Vibration 25 0.935 1.078 0.489 Q Log10(Q) Ln(Q) Total Bot 0.386046-103 -103.413361 -238.118064 Total V=0 0.221529D+22 21.345431 49.149671 Vib (Bot) 0.464658-118 -118.332867 -272.471495 Vib (Bot) 1 0.112003D+02 1.049228 2.415936 Vib (Bot) 2 0.566770D+01 0.753407 1.734784 Vib (Bot) 3 0.516425D+01 0.713007 1.641760 Vib (Bot) 4 0.433773D+01 0.637262 1.467351 Vib (Bot) 5 0.273834D+01 0.437487 1.007350 Vib (Bot) 6 0.196889D+01 0.294222 0.677472 Vib (Bot) 7 0.138275D+01 0.140745 0.324077 Vib (Bot) 8 0.111658D+01 0.047891 0.110273 Vib (Bot) 9 0.104283D+01 0.018212 0.041936 Vib (Bot) 10 0.956790D+00 -0.019184 -0.044172 Vib (Bot) 11 0.766599D+00 -0.115432 -0.265792 Vib (Bot) 12 0.673274D+00 -0.171808 -0.395604 Vib (Bot) 13 0.608914D+00 -0.215444 -0.496078 Vib (Bot) 14 0.569643D+00 -0.244398 -0.562746 Vib (Bot) 15 0.526053D+00 -0.278971 -0.642353 Vib (Bot) 16 0.497440D+00 -0.303259 -0.698281 Vib (Bot) 17 0.434782D+00 -0.361728 -0.832910 Vib (Bot) 18 0.410050D+00 -0.387163 -0.891476 Vib (Bot) 19 0.367196D+00 -0.435102 -1.001860 Vib (Bot) 20 0.353159D+00 -0.452029 -1.040836 Vib (Bot) 21 0.341998D+00 -0.465977 -1.072952 Vib (Bot) 22 0.329255D+00 -0.482467 -1.110922 Vib (Bot) 23 0.306149D+00 -0.514068 -1.183685 Vib (Bot) 24 0.287850D+00 -0.540834 -1.245316 Vib (Bot) 25 0.263961D+00 -0.578461 -1.331955 Vib (V=0) 0.266640D+07 6.425925 14.796240 Vib (V=0) 1 0.117114D+02 1.068609 2.460563 Vib (V=0) 2 0.618971D+01 0.791671 1.822889 Vib (V=0) 3 0.568840D+01 0.754990 1.738429 Vib (V=0) 4 0.486645D+01 0.687212 1.582365 Vib (V=0) 5 0.328361D+01 0.516351 1.188943 Vib (V=0) 6 0.253139D+01 0.403359 0.928769 Vib (V=0) 7 0.197038D+01 0.294549 0.678225 Vib (V=0) 8 0.172342D+01 0.236391 0.544311 Vib (V=0) 9 0.165650D+01 0.219191 0.504706 Vib (V=0) 10 0.157956D+01 0.198536 0.457145 Vib (V=0) 11 0.141525D+01 0.150832 0.347303 Vib (V=0) 12 0.133863D+01 0.126660 0.291645 Vib (V=0) 13 0.128789D+01 0.109880 0.253008 Vib (V=0) 14 0.125795D+01 0.099664 0.229486 Vib (V=0) 15 0.122576D+01 0.088406 0.203563 Vib (V=0) 16 0.120530D+01 0.081095 0.186727 Vib (V=0) 17 0.116260D+01 0.065429 0.150657 Vib (V=0) 18 0.114664D+01 0.059426 0.136834 Vib (V=0) 19 0.112035D+01 0.049353 0.113640 Vib (V=0) 20 0.111215D+01 0.046161 0.106291 Vib (V=0) 21 0.110577D+01 0.043666 0.100546 Vib (V=0) 22 0.109867D+01 0.040868 0.094103 Vib (V=0) 23 0.108628D+01 0.035943 0.082761 Vib (V=0) 24 0.107694D+01 0.032191 0.074122 Vib (V=0) 25 0.106540D+01 0.027512 0.063349 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147156D+09 8.167779 18.807006 Rotational 0.564581D+07 6.751727 15.546425 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021297 -0.000000041 -0.000013706 2 8 0.000019135 0.000009616 0.000017902 3 6 -0.000023425 -0.000004684 -0.000015747 4 6 -0.000019316 0.000005558 0.000014312 5 6 0.000001007 0.000016344 -0.000004233 6 6 -0.000007817 0.000006747 -0.000002839 7 6 0.000001801 -0.000003254 0.000017378 8 6 -0.000034759 -0.000000140 0.000009676 9 8 0.000017727 0.000002374 -0.000042495 10 1 0.000020488 0.000001292 0.000028675 11 1 0.000000013 -0.000002737 -0.000004803 12 1 0.000006112 -0.000004344 -0.000002639 13 6 0.000042645 -0.000059834 0.000021240 14 7 -0.000053827 0.000005197 -0.000016052 15 6 0.000022613 0.000017975 -0.000013109 16 6 0.000006708 -0.000004102 -0.000012937 17 6 -0.000011052 -0.000011767 0.000010414 18 6 -0.000003514 0.000008184 -0.000005796 19 6 0.000006229 -0.000001721 -0.000001708 20 6 0.000000425 -0.000010355 0.000015098 21 1 -0.000000235 0.000001236 -0.000002308 22 1 -0.000001293 0.000000764 0.000001235 23 6 -0.000002274 -0.000007639 -0.000004289 24 1 0.000001031 -0.000000309 0.000000220 25 1 -0.000000587 -0.000001213 -0.000003247 26 1 0.000000705 -0.000001047 0.000000041 27 1 -0.000002692 -0.000002777 -0.000001636 28 1 -0.000001242 -0.000003804 0.000000366 29 1 -0.000001331 0.000021533 0.000000364 30 1 0.000001340 0.000004564 -0.000006809 31 1 0.000000237 0.000005828 0.000005146 32 1 -0.000002811 0.000005124 0.000007444 33 1 -0.000003338 0.000007432 0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059834 RMS 0.000014346 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043460 RMS 0.000008846 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 --- 0.00004 0.00282 0.00606 0.01058 0.01178 Eigenvalues --- 0.01500 0.01580 0.01632 0.01802 0.01856 Eigenvalues --- 0.01873 0.01947 0.02077 0.02184 0.02343 Eigenvalues --- 0.02359 0.02497 0.02598 0.02633 0.02640 Eigenvalues --- 0.02739 0.02824 0.02901 0.03134 0.04077 Eigenvalues --- 0.04699 0.05896 0.06083 0.09058 0.09126 Eigenvalues --- 0.10701 0.10947 0.11314 0.11680 0.11769 Eigenvalues --- 0.12221 0.12460 0.12794 0.13852 0.13914 Eigenvalues --- 0.13937 0.14973 0.17580 0.17601 0.18509 Eigenvalues --- 0.18764 0.18890 0.19073 0.19211 0.19246 Eigenvalues --- 0.19634 0.20005 0.20429 0.21049 0.22012 Eigenvalues --- 0.23115 0.23320 0.23751 0.30140 0.30294 Eigenvalues --- 0.32841 0.33588 0.34143 0.34337 0.34379 Eigenvalues --- 0.34776 0.34863 0.35374 0.35651 0.35909 Eigenvalues --- 0.36067 0.36351 0.36556 0.36744 0.36883 Eigenvalues --- 0.37069 0.37914 0.40000 0.40387 0.42665 Eigenvalues --- 0.43519 0.44146 0.47039 0.47399 0.48826 Eigenvalues --- 0.49754 0.49854 0.50968 0.51665 0.53000 Eigenvalues --- 0.53738 0.56658 0.76675 Angle between quadratic step and forces= 86.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115287 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66735 0.00000 0.00000 0.00002 0.00002 2.66737 R2 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R3 2.07193 0.00000 0.00000 -0.00001 -0.00001 2.07192 R4 2.07196 0.00000 0.00000 -0.00002 -0.00002 2.07194 R5 2.58600 -0.00004 0.00000 -0.00007 -0.00007 2.58593 R6 2.61636 -0.00001 0.00000 -0.00002 -0.00002 2.61634 R7 2.65805 0.00000 0.00000 0.00000 0.00000 2.65805 R8 2.65281 0.00000 0.00000 -0.00001 -0.00001 2.65280 R9 2.05195 0.00001 0.00000 0.00002 0.00002 2.05196 R10 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R11 2.77278 0.00000 0.00000 0.00002 0.00002 2.77280 R12 2.62531 0.00000 0.00000 0.00000 0.00000 2.62531 R13 2.04965 0.00000 0.00000 0.00001 0.00001 2.04966 R14 2.62609 0.00001 0.00000 0.00002 0.00002 2.62611 R15 2.04984 -0.00001 0.00000 -0.00002 -0.00002 2.04982 R16 2.55547 -0.00004 0.00000 -0.00009 -0.00009 2.55538 R17 1.83584 -0.00003 0.00000 -0.00007 -0.00007 1.83577 R18 2.40826 -0.00004 0.00000 -0.00007 -0.00007 2.40819 R19 2.08097 0.00000 0.00000 0.00001 0.00001 2.08098 R20 2.65998 0.00002 0.00000 0.00005 0.00005 2.66003 R21 2.64323 0.00000 0.00000 -0.00004 -0.00004 2.64320 R22 2.64383 -0.00001 0.00000 -0.00001 -0.00001 2.64382 R23 2.62196 -0.00001 0.00000 0.00000 0.00000 2.62196 R24 2.05129 0.00000 0.00000 0.00001 0.00001 2.05130 R25 2.64259 0.00001 0.00000 -0.00001 -0.00001 2.64258 R26 2.05508 0.00000 0.00000 -0.00001 -0.00001 2.05507 R27 2.63722 0.00000 0.00000 0.00002 0.00002 2.63724 R28 2.84868 0.00000 0.00000 0.00000 0.00000 2.84869 R29 2.62855 0.00000 0.00000 -0.00002 -0.00002 2.62853 R30 2.05534 0.00000 0.00000 0.00001 0.00001 2.05535 R31 2.05306 0.00000 0.00000 0.00001 0.00001 2.05306 R32 2.07107 0.00000 0.00000 0.00001 0.00001 2.07108 R33 2.06700 0.00000 0.00000 -0.00002 -0.00002 2.06698 R34 2.06658 0.00000 0.00000 0.00002 0.00002 2.06659 A1 1.85614 0.00000 0.00000 -0.00003 -0.00003 1.85611 A2 1.93642 0.00000 0.00000 -0.00002 -0.00002 1.93640 A3 1.93603 0.00000 0.00000 -0.00004 -0.00004 1.93599 A4 1.91273 0.00000 0.00000 -0.00001 -0.00001 1.91273 A5 1.91258 0.00000 0.00000 0.00003 0.00003 1.91262 A6 1.90924 0.00001 0.00000 0.00006 0.00006 1.90929 A7 2.04436 -0.00004 0.00000 -0.00011 -0.00011 2.04425 A8 2.20265 -0.00002 0.00000 -0.00005 -0.00005 2.20260 A9 1.98355 0.00002 0.00000 0.00007 0.00007 1.98362 A10 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A11 2.09179 0.00000 0.00000 0.00003 0.00003 2.09182 A12 2.10777 0.00000 0.00000 0.00002 0.00002 2.10779 A13 2.08362 0.00000 0.00000 -0.00005 -0.00005 2.08358 A14 2.08963 0.00000 0.00000 -0.00002 -0.00002 2.08961 A15 2.07858 0.00000 0.00000 0.00002 0.00002 2.07860 A16 2.11496 0.00000 0.00000 -0.00001 -0.00001 2.11495 A17 2.10137 0.00000 0.00000 0.00001 0.00001 2.10138 A18 2.06943 -0.00001 0.00000 -0.00005 -0.00005 2.06939 A19 2.11238 0.00000 0.00000 0.00003 0.00003 2.11241 A20 2.09390 -0.00001 0.00000 -0.00002 -0.00002 2.09389 A21 2.12528 0.00000 0.00000 0.00003 0.00003 2.12531 A22 2.06400 0.00000 0.00000 -0.00001 -0.00001 2.06399 A23 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A24 2.09218 0.00001 0.00000 0.00002 0.00002 2.09221 A25 2.09830 -0.00001 0.00000 -0.00004 -0.00004 2.09827 A26 1.87539 0.00001 0.00000 0.00009 0.00009 1.87548 A27 2.13724 0.00000 0.00000 0.00001 0.00001 2.13725 A28 2.02355 0.00000 0.00000 -0.00003 -0.00003 2.02352 A29 2.12227 0.00000 0.00000 0.00003 0.00003 2.12230 A30 2.07687 0.00001 0.00000 0.00003 0.00003 2.07690 A31 2.05761 0.00000 0.00000 0.00000 0.00000 2.05760 A32 2.15226 0.00000 0.00000 0.00000 0.00000 2.15226 A33 2.07279 0.00000 0.00000 0.00001 0.00001 2.07280 A34 2.10208 0.00000 0.00000 0.00000 0.00000 2.10208 A35 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 A36 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 A37 2.11555 0.00000 0.00000 0.00000 0.00000 2.11555 A38 2.08508 0.00000 0.00000 -0.00001 -0.00001 2.08507 A39 2.08251 0.00000 0.00000 0.00001 0.00001 2.08252 A40 2.05935 0.00000 0.00000 0.00000 0.00000 2.05934 A41 2.10992 0.00000 0.00000 0.00007 0.00007 2.10999 A42 2.11337 0.00000 0.00000 -0.00007 -0.00007 2.11330 A43 2.11752 0.00000 0.00000 -0.00001 -0.00001 2.11751 A44 2.08261 0.00000 0.00000 0.00003 0.00003 2.08264 A45 2.08302 0.00000 0.00000 -0.00002 -0.00002 2.08300 A46 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851 A47 2.08774 0.00000 0.00000 0.00002 0.00002 2.08776 A48 2.09642 0.00000 0.00000 -0.00002 -0.00002 2.09639 A49 1.93834 0.00000 0.00000 -0.00001 -0.00001 1.93833 A50 1.94135 0.00000 0.00000 -0.00003 -0.00003 1.94132 A51 1.94239 0.00000 0.00000 0.00004 0.00004 1.94242 A52 1.87483 0.00000 0.00000 0.00002 0.00002 1.87485 A53 1.87650 0.00000 0.00000 -0.00004 -0.00004 1.87645 A54 1.88754 0.00000 0.00000 0.00003 0.00003 1.88757 D1 3.13658 0.00000 0.00000 -0.00064 -0.00064 3.13594 D2 -1.06776 0.00000 0.00000 -0.00068 -0.00068 -1.06843 D3 1.05812 0.00000 0.00000 -0.00064 -0.00064 1.05748 D4 0.00546 0.00000 0.00000 0.00090 0.00090 0.00636 D5 -3.13446 0.00000 0.00000 0.00084 0.00084 -3.13362 D6 -3.14010 0.00000 0.00000 0.00001 0.00001 -3.14009 D7 -0.00067 0.00000 0.00000 -0.00001 -0.00001 -0.00068 D8 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00021 D9 3.13915 0.00000 0.00000 0.00005 0.00005 3.13920 D10 3.14063 0.00000 0.00000 0.00003 0.00003 3.14066 D11 -0.00078 0.00000 0.00000 0.00004 0.00004 -0.00074 D12 0.00061 0.00000 0.00000 -0.00003 -0.00003 0.00058 D13 -3.14080 0.00000 0.00000 -0.00002 -0.00002 -3.14082 D14 -0.00064 0.00000 0.00000 -0.00009 -0.00009 -0.00073 D15 3.13392 0.00000 0.00000 -0.00007 -0.00007 3.13385 D16 -3.14010 0.00000 0.00000 -0.00007 -0.00007 -3.14017 D17 -0.00554 0.00000 0.00000 -0.00005 -0.00005 -0.00559 D18 0.00126 0.00000 0.00000 0.00005 0.00005 0.00131 D19 3.14148 0.00000 0.00000 -0.00001 -0.00001 3.14146 D20 -3.13315 0.00000 0.00000 0.00004 0.00004 -3.13311 D21 0.00707 0.00000 0.00000 -0.00003 -0.00003 0.00704 D22 -3.10806 -0.00001 0.00000 0.00004 0.00004 -3.10802 D23 0.01629 0.00002 0.00000 0.00065 0.00065 0.01694 D24 0.02639 -0.00001 0.00000 0.00006 0.00006 0.02645 D25 -3.13244 0.00002 0.00000 0.00067 0.00067 -3.13177 D26 -0.00094 0.00000 0.00000 -0.00001 -0.00001 -0.00095 D27 3.14041 0.00000 0.00000 -0.00003 -0.00003 3.14038 D28 -3.14112 0.00000 0.00000 0.00006 0.00006 -3.14106 D29 0.00023 0.00000 0.00000 0.00004 0.00004 0.00026 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14140 D32 -3.14135 0.00000 0.00000 0.00002 0.00002 -3.14133 D33 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 D34 0.00341 0.00000 0.00000 0.00010 0.00010 0.00351 D35 -3.13800 0.00000 0.00000 0.00011 0.00011 -3.13789 D36 -3.10901 0.00002 0.00000 0.00042 0.00042 -3.10858 D37 0.05079 -0.00001 0.00000 -0.00023 -0.00023 0.05057 D38 -2.47007 0.00000 0.00000 0.00004 0.00004 -2.47003 D39 0.70673 0.00000 0.00000 -0.00005 -0.00005 0.70668 D40 3.13604 0.00000 0.00000 -0.00006 -0.00006 3.13597 D41 0.01136 0.00000 0.00000 -0.00007 -0.00007 0.01129 D42 -0.03911 0.00000 0.00000 0.00002 0.00002 -0.03909 D43 3.11939 0.00000 0.00000 0.00002 0.00002 3.11941 D44 3.13067 0.00000 0.00000 0.00008 0.00008 3.13075 D45 0.02388 0.00000 0.00000 0.00000 0.00000 0.02388 D46 0.02458 0.00000 0.00000 -0.00002 -0.00002 0.02456 D47 -3.08222 0.00000 0.00000 -0.00009 -0.00009 -3.08231 D48 0.02988 0.00000 0.00000 -0.00001 -0.00001 0.02987 D49 -3.12144 0.00000 0.00000 0.00000 0.00000 -3.12144 D50 -3.12911 0.00000 0.00000 -0.00001 -0.00001 -3.12911 D51 0.00276 0.00000 0.00000 0.00001 0.00001 0.00276 D52 -0.00526 0.00000 0.00000 0.00000 0.00000 -0.00527 D53 3.10099 0.00000 0.00000 0.00001 0.00001 3.10099 D54 -3.13714 0.00000 0.00000 -0.00002 -0.00002 -3.13716 D55 -0.03089 0.00000 0.00000 -0.00001 -0.00001 -0.03089 D56 -0.00943 0.00000 0.00000 0.00001 0.00001 -0.00942 D57 3.12290 0.00000 0.00000 0.00004 0.00004 3.12294 D58 -3.11561 0.00000 0.00000 0.00000 0.00000 -3.11561 D59 0.01672 0.00000 0.00000 0.00003 0.00003 0.01675 D60 -1.49190 0.00000 0.00000 -0.00437 -0.00437 -1.49627 D61 0.59530 0.00000 0.00000 -0.00438 -0.00438 0.59092 D62 2.70131 0.00000 0.00000 -0.00434 -0.00434 2.69697 D63 1.61325 0.00000 0.00000 -0.00436 -0.00436 1.60889 D64 -2.58274 0.00000 0.00000 -0.00437 -0.00437 -2.58710 D65 -0.47672 0.00000 0.00000 -0.00433 -0.00433 -0.48105 D66 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D67 3.10620 0.00000 0.00000 0.00008 0.00008 3.10628 D68 -3.13275 0.00000 0.00000 -0.00003 -0.00003 -3.13277 D69 -0.02612 0.00000 0.00000 0.00005 0.00005 -0.02607 Item Value Threshold Converged? 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RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 1 hours 21 minutes 47.7 seconds. File lengths (MBytes): RWF= 334 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 08:45:38 2018.